USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 120:sc= 0.112 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.108 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 173:sc= 0.572 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.527 USER MOD Set 3.1: A 7 THR OG1 : rot 170:sc= 0.515 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0193 USER MOD Single : A 1 MET CE :methyl -162:sc= 0 (180deg=-0.341) USER MOD Single : A 1 MET N :NH3+ -171:sc= 1.22 (180deg=1.18) USER MOD Single : A 2 GLN : amide:sc= -0.286 X(o=-0.29,f=0.0055) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 1.26 (180deg=1.08) 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= 1.14 K(o=1.1,f=-2.3!) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 1.24 (180deg=1.15) USER MOD Single : A 29 LYS NZ :NH3+ 173:sc= 0.785 (180deg=0.731) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 41 GLN : amide:sc= 0.738 K(o=0.74,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.24 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 58:sc= 1.46 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0198 X(o=-0.02,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.395 -7.296 -5.384 1.00 9.67 N ATOM 2 CA MET A 1 11.239 -7.165 -3.881 1.00 10.38 C ATOM 3 C MET A 1 9.748 -7.589 -3.506 1.00 9.62 C ATOM 4 O MET A 1 8.928 -7.426 -4.415 1.00 9.62 O ATOM 5 CB MET A 1 11.475 -5.664 -3.508 1.00 13.77 C ATOM 6 CG MET A 1 11.403 -5.407 -1.950 1.00 16.29 C ATOM 7 SD MET A 1 11.935 -3.752 -1.428 1.00 17.17 S ATOM 8 CE MET A 1 10.372 -2.848 -1.150 1.00 16.11 C ATOM 0 H1 MET A 1 12.395 -7.174 -5.641 1.00 9.67 H new ATOM 0 H2 MET A 1 11.072 -8.237 -5.686 1.00 9.67 H new ATOM 0 H3 MET A 1 10.825 -6.566 -5.857 1.00 9.67 H new ATOM 0 HA MET A 1 11.947 -7.796 -3.343 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.450 -5.350 -3.880 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.729 -5.047 -4.009 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.378 -5.566 -1.616 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.021 -6.149 -1.444 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.568 -1.776 -1.145 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.668 -3.085 -1.948 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.947 -3.143 -0.191 1.00 16.11 H new ATOM 20 N GLN A 2 9.477 -8.223 -2.292 1.00 9.27 N ATOM 21 CA GLN A 2 8.193 -8.737 -1.867 1.00 9.07 C ATOM 22 C GLN A 2 7.863 -8.062 -0.629 1.00 8.72 C ATOM 23 O GLN A 2 8.615 -8.129 0.348 1.00 8.22 O ATOM 24 CB GLN A 2 8.290 -10.242 -1.774 1.00 14.46 C ATOM 25 CG GLN A 2 7.067 -10.960 -1.157 1.00 17.01 C ATOM 26 CD GLN A 2 7.177 -12.481 -1.225 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.071 -13.213 -0.254 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.328 -12.926 -2.488 1.00 19.49 N ATOM 0 H GLN A 2 10.204 -8.372 -1.592 1.00 9.27 H new ATOM 0 HA GLN A 2 7.380 -8.541 -2.566 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.453 -10.639 -2.776 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.171 -10.494 -1.184 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.959 -10.654 -0.116 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.164 -10.642 -1.678 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.411 -12.261 -3.257 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.359 -13.928 -2.675 1.00 19.49 H new ATOM 37 N ILE A 3 6.717 -7.383 -0.566 1.00 5.87 N ATOM 38 CA ILE A 3 6.191 -6.855 0.636 1.00 5.07 C ATOM 39 C ILE A 3 4.832 -7.419 1.010 1.00 4.01 C ATOM 40 O ILE A 3 4.159 -8.111 0.205 1.00 4.61 O ATOM 41 CB ILE A 3 6.236 -5.298 0.632 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.200 -4.727 -0.379 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.693 -4.909 0.395 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.261 -3.184 -0.376 1.00 10.83 C ATOM 0 H ILE A 3 6.136 -7.195 -1.383 1.00 5.87 H new ATOM 0 HA ILE A 3 6.846 -7.193 1.439 1.00 5.07 H new ATOM 0 HB ILE A 3 5.930 -4.852 1.578 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.408 -5.106 -1.380 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.197 -5.061 -0.113 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.782 -3.823 0.383 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.313 -5.315 1.195 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.026 -5.311 -0.562 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.534 -2.790 -1.086 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.032 -2.813 0.623 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.261 -2.859 -0.663 1.00 10.83 H new ATOM 56 N PHE A 4 4.375 -7.229 2.266 1.00 4.55 N ATOM 57 CA PHE A 4 3.176 -7.771 2.855 1.00 4.68 C ATOM 58 C PHE A 4 2.277 -6.665 3.258 1.00 5.30 C ATOM 59 O PHE A 4 2.714 -5.720 3.863 1.00 5.58 O ATOM 60 CB PHE A 4 3.436 -8.640 4.165 1.00 4.83 C ATOM 61 CG PHE A 4 4.446 -9.773 3.857 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.278 -10.661 2.745 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.552 -9.944 4.688 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.300 -11.528 2.394 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.522 -10.857 4.334 1.00 10.61 C ATOM 66 CZ PHE A 4 6.438 -11.643 3.169 1.00 8.90 C ATOM 0 H PHE A 4 4.888 -6.646 2.927 1.00 4.55 H new ATOM 0 HA PHE A 4 2.743 -8.415 2.090 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.822 -8.005 4.962 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.498 -9.065 4.522 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.357 -10.654 2.182 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.648 -9.369 5.597 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.205 -12.125 1.499 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.382 -10.974 4.977 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.237 -12.314 2.890 1.00 8.90 H new ATOM 76 N VAL A 5 0.957 -6.694 2.915 1.00 4.44 N ATOM 77 CA VAL A 5 0.037 -5.650 3.245 1.00 3.87 C ATOM 78 C VAL A 5 -1.060 -6.335 4.026 1.00 4.93 C ATOM 79 O VAL A 5 -1.418 -7.502 3.807 1.00 6.84 O ATOM 80 CB VAL A 5 -0.600 -4.949 1.987 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.654 -3.878 2.457 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.536 -4.445 1.098 1.00 9.13 C ATOM 0 H VAL A 5 0.533 -7.464 2.398 1.00 4.44 H new ATOM 0 HA VAL A 5 0.557 -4.863 3.792 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.178 -5.632 1.364 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.094 -3.394 1.585 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.438 -4.368 3.034 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.161 -3.130 3.077 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.119 -3.955 0.218 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.146 -3.734 1.655 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.154 -5.287 0.786 1.00 9.13 H new ATOM 92 N LYS A 6 -1.596 -5.764 5.101 1.00 6.04 N ATOM 93 CA LYS A 6 -2.580 -6.339 5.990 1.00 6.12 C ATOM 94 C LYS A 6 -3.838 -5.527 5.950 1.00 6.57 C ATOM 95 O LYS A 6 -3.883 -4.298 6.119 1.00 5.76 O ATOM 96 CB LYS A 6 -2.069 -6.242 7.420 1.00 7.45 C ATOM 97 CG LYS A 6 -0.928 -7.118 7.782 1.00 11.12 C ATOM 98 CD LYS A 6 -1.313 -8.613 7.902 1.00 14.54 C ATOM 99 CE LYS A 6 -0.131 -9.557 8.359 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.516 -10.932 8.344 1.00 20.55 N ATOM 0 H LYS A 6 -1.330 -4.822 5.387 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.761 -7.369 5.684 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.777 -5.209 7.607 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.897 -6.466 8.093 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.145 -7.011 7.031 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.508 -6.782 8.730 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.134 -8.708 8.613 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.685 -8.958 6.938 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.726 -9.412 7.701 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.188 -9.280 9.364 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.315 -11.527 8.534 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.236 -11.099 9.076 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.908 -11.173 7.411 1.00 20.55 H new ATOM 114 N THR A 7 -4.951 -6.189 5.776 1.00 7.41 N ATOM 115 CA THR A 7 -6.293 -5.582 5.777 1.00 7.48 C ATOM 116 C THR A 7 -6.769 -5.486 7.241 1.00 8.75 C ATOM 117 O THR A 7 -6.098 -5.899 8.184 1.00 8.58 O ATOM 118 CB THR A 7 -7.356 -6.272 4.920 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.556 -7.566 5.497 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.734 -6.523 3.536 1.00 9.17 C ATOM 0 H THR A 7 -4.970 -7.197 5.623 1.00 7.41 H new ATOM 0 HA THR A 7 -6.181 -4.606 5.304 1.00 7.48 H new ATOM 0 HB THR A 7 -8.272 -5.684 4.859 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.339 -7.989 5.087 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.464 -7.016 2.893 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.441 -5.572 3.091 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.856 -7.160 3.642 1.00 9.17 H new ATOM 128 N LEU A 8 -7.907 -4.764 7.416 1.00 9.84 N ATOM 129 CA LEU A 8 -8.452 -4.390 8.732 1.00 14.15 C ATOM 130 C LEU A 8 -8.842 -5.659 9.487 1.00 17.37 C ATOM 131 O LEU A 8 -8.632 -5.829 10.714 1.00 17.01 O ATOM 132 CB LEU A 8 -9.704 -3.463 8.644 1.00 16.63 C ATOM 133 CG LEU A 8 -10.506 -3.006 9.961 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.662 -2.171 10.980 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.666 -2.222 9.414 1.00 18.59 C ATOM 0 H LEU A 8 -8.471 -4.426 6.636 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.671 -3.833 9.249 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.389 -2.553 8.133 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.422 -3.962 7.993 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.804 -3.869 10.556 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.283 -1.907 11.836 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.811 -2.762 11.318 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.304 -1.262 10.497 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.282 -1.861 10.238 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.293 -1.373 8.841 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.265 -2.862 8.766 1.00 18.59 H new ATOM 147 N THR A 9 -9.444 -6.672 8.786 1.00 18.33 N ATOM 148 CA THR A 9 -9.844 -7.970 9.378 1.00 19.24 C ATOM 149 C THR A 9 -8.668 -8.956 9.382 1.00 19.48 C ATOM 150 O THR A 9 -8.766 -10.044 9.923 1.00 23.14 O ATOM 151 CB THR A 9 -10.958 -8.555 8.605 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.744 -8.511 7.198 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.179 -7.657 8.924 1.00 19.70 C ATOM 0 H THR A 9 -9.661 -6.600 7.792 1.00 18.33 H new ATOM 0 HA THR A 9 -10.159 -7.788 10.406 1.00 19.24 H new ATOM 0 HB THR A 9 -11.079 -9.604 8.875 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.511 -8.912 6.738 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.052 -8.026 8.386 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.377 -7.679 9.996 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.968 -6.633 8.615 1.00 19.70 H new ATOM 161 N GLY A 10 -7.511 -8.505 8.849 1.00 19.43 N ATOM 162 CA GLY A 10 -6.228 -9.204 9.050 1.00 18.74 C ATOM 163 C GLY A 10 -5.966 -10.267 8.017 1.00 17.62 C ATOM 164 O GLY A 10 -5.364 -11.311 8.261 1.00 19.74 O ATOM 0 H GLY A 10 -7.442 -7.662 8.278 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.417 -8.476 9.027 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.220 -9.659 10.041 1.00 18.74 H new ATOM 168 N LYS A 11 -6.354 -9.971 6.749 1.00 13.56 N ATOM 169 CA LYS A 11 -6.057 -10.823 5.634 1.00 11.91 C ATOM 170 C LYS A 11 -4.694 -10.424 5.072 1.00 10.18 C ATOM 171 O LYS A 11 -4.380 -9.232 5.114 1.00 9.10 O ATOM 172 CB LYS A 11 -7.170 -10.739 4.559 1.00 13.43 C ATOM 173 CG LYS A 11 -7.023 -11.676 3.319 1.00 16.69 C ATOM 174 CD LYS A 11 -8.262 -11.606 2.401 1.00 17.92 C ATOM 175 CE LYS A 11 -8.424 -12.854 1.447 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.443 -12.930 0.291 1.00 21.93 N ATOM 0 H LYS A 11 -6.878 -9.132 6.502 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.019 -11.863 5.959 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.124 -10.958 5.039 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.222 -9.710 4.203 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.135 -11.395 2.753 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.876 -12.703 3.654 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -9.155 -11.515 3.019 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.202 -10.703 1.794 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.324 -13.760 2.044 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -9.436 -12.849 1.041 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.727 -13.693 -0.356 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.440 -12.025 -0.222 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.489 -13.124 0.657 1.00 21.93 H new ATOM 190 N THR A 12 -3.881 -11.312 4.533 1.00 9.63 N ATOM 191 CA THR A 12 -2.472 -11.002 4.173 1.00 9.85 C ATOM 192 C THR A 12 -2.249 -11.019 2.665 1.00 11.66 C ATOM 193 O THR A 12 -2.596 -11.970 1.986 1.00 12.33 O ATOM 194 CB THR A 12 -1.605 -12.149 4.691 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.765 -12.374 6.090 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.158 -11.827 4.443 1.00 9.63 C ATOM 0 H THR A 12 -4.158 -12.271 4.325 1.00 9.63 H new ATOM 0 HA THR A 12 -2.235 -10.021 4.586 1.00 9.85 H new ATOM 0 HB THR A 12 -1.920 -13.047 4.160 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.191 -13.118 6.369 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.464 -12.643 4.811 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.008 -11.698 3.373 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.104 -10.907 4.964 1.00 9.63 H new ATOM 204 N ILE A 13 -1.792 -9.871 2.168 1.00 10.42 N ATOM 205 CA ILE A 13 -1.725 -9.645 0.737 1.00 11.84 C ATOM 206 C ILE A 13 -0.234 -9.617 0.474 1.00 10.55 C ATOM 207 O ILE A 13 0.537 -8.822 0.990 1.00 11.92 O ATOM 208 CB ILE A 13 -2.385 -8.315 0.242 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.783 -8.167 0.770 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.304 -8.482 -1.298 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.423 -6.846 0.407 1.00 16.46 C ATOM 0 H ILE A 13 -1.465 -9.090 2.737 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.282 -10.413 0.201 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.899 -7.402 0.587 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.398 -8.979 0.383 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.767 -8.269 1.855 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.738 -7.607 -1.782 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.261 -8.583 -1.599 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.856 -9.373 -1.597 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.431 -6.805 0.819 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.829 -6.029 0.817 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.470 -6.751 -0.678 1.00 16.46 H new ATOM 223 N THR A 14 0.240 -10.526 -0.357 1.00 9.39 N ATOM 224 CA THR A 14 1.645 -10.574 -0.779 1.00 9.63 C ATOM 225 C THR A 14 1.786 -9.777 -2.141 1.00 11.20 C ATOM 226 O THR A 14 1.032 -10.038 -3.054 1.00 11.63 O ATOM 227 CB THR A 14 2.142 -12.039 -0.884 1.00 10.38 C ATOM 228 OG1 THR A 14 2.026 -12.775 0.325 1.00 16.30 O ATOM 229 CG2 THR A 14 3.648 -12.035 -1.133 1.00 11.66 C ATOM 0 H THR A 14 -0.336 -11.262 -0.767 1.00 9.39 H new ATOM 0 HA THR A 14 2.283 -10.098 -0.034 1.00 9.63 H new ATOM 0 HB THR A 14 1.534 -12.486 -1.671 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.355 -13.687 0.185 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.007 -13.061 -1.208 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.862 -11.507 -2.062 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.152 -11.534 -0.307 1.00 11.66 H new ATOM 237 N LEU A 15 2.668 -8.793 -2.188 1.00 8.29 N ATOM 238 CA LEU A 15 2.882 -8.055 -3.435 1.00 9.03 C ATOM 239 C LEU A 15 4.272 -8.247 -3.968 1.00 8.59 C ATOM 240 O LEU A 15 5.233 -8.332 -3.262 1.00 7.79 O ATOM 241 CB LEU A 15 2.940 -6.520 -3.089 1.00 11.08 C ATOM 242 CG LEU A 15 1.645 -5.919 -2.460 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.746 -4.419 -2.175 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.377 -6.257 -3.275 1.00 15.27 C ATOM 0 H LEU A 15 3.239 -8.487 -1.400 1.00 8.29 H new ATOM 0 HA LEU A 15 2.100 -8.383 -4.120 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.768 -6.353 -2.400 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.168 -5.969 -4.001 1.00 11.08 H new ATOM 0 HG LEU A 15 1.547 -6.409 -1.491 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.811 -4.068 -1.739 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.563 -4.235 -1.478 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.936 -3.884 -3.105 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.494 -5.814 -2.793 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.476 -5.857 -4.284 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.254 -7.339 -3.324 1.00 15.27 H new ATOM 256 N GLU A 16 4.462 -8.256 -5.293 1.00 11.04 N ATOM 257 CA GLU A 16 5.745 -8.305 -5.915 1.00 11.50 C ATOM 258 C GLU A 16 6.016 -6.887 -6.365 1.00 10.13 C ATOM 259 O GLU A 16 5.352 -6.350 -7.229 1.00 9.83 O ATOM 260 CB GLU A 16 5.854 -9.349 -7.006 1.00 17.22 C ATOM 261 CG GLU A 16 6.130 -10.707 -6.423 1.00 23.33 C ATOM 262 CD GLU A 16 6.318 -11.813 -7.442 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.257 -11.690 -8.265 1.00 28.86 O ATOM 264 OE2 GLU A 16 5.497 -12.826 -7.505 1.00 28.90 O ATOM 0 H GLU A 16 3.691 -8.228 -5.961 1.00 11.04 H new ATOM 0 HA GLU A 16 6.516 -8.641 -5.222 1.00 11.50 H new ATOM 0 HB2 GLU A 16 4.929 -9.377 -7.582 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.652 -9.077 -7.697 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.026 -10.646 -5.805 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.306 -10.977 -5.763 1.00 23.33 H new ATOM 271 N VAL A 17 7.004 -6.194 -5.758 1.00 8.99 N ATOM 272 CA VAL A 17 7.249 -4.760 -5.980 1.00 8.85 C ATOM 273 C VAL A 17 8.693 -4.512 -6.242 1.00 8.04 C ATOM 274 O VAL A 17 9.473 -5.474 -6.283 1.00 8.99 O ATOM 275 CB VAL A 17 6.777 -3.797 -4.839 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.274 -3.812 -4.702 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.425 -4.279 -3.556 1.00 10.54 C ATOM 0 H VAL A 17 7.655 -6.620 -5.098 1.00 8.99 H new ATOM 0 HA VAL A 17 6.631 -4.523 -6.846 1.00 8.85 H new ATOM 0 HB VAL A 17 7.067 -2.771 -5.066 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.975 -3.134 -3.902 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.820 -3.490 -5.639 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.940 -4.822 -4.465 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.122 -3.634 -2.731 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.110 -5.302 -3.351 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.509 -4.248 -3.662 1.00 10.54 H new ATOM 287 N GLU A 18 9.186 -3.314 -6.403 1.00 7.29 N ATOM 288 CA GLU A 18 10.599 -2.997 -6.386 1.00 7.08 C ATOM 289 C GLU A 18 10.641 -1.698 -5.556 1.00 6.45 C ATOM 290 O GLU A 18 9.645 -1.005 -5.325 1.00 5.28 O ATOM 291 CB GLU A 18 11.130 -2.721 -7.827 1.00 10.28 C ATOM 292 CG GLU A 18 10.698 -1.416 -8.553 1.00 12.65 C ATOM 293 CD GLU A 18 10.818 -1.485 -10.021 1.00 14.15 C ATOM 294 OE1 GLU A 18 9.891 -2.085 -10.758 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.856 -1.040 -10.546 1.00 14.33 O ATOM 0 H GLU A 18 8.596 -2.496 -6.556 1.00 7.29 H new ATOM 0 HA GLU A 18 11.212 -3.804 -5.986 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.219 -2.728 -7.783 1.00 10.28 H new ATOM 0 HB3 GLU A 18 10.831 -3.561 -8.454 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.664 -1.191 -8.292 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.306 -0.589 -8.186 1.00 12.65 H new ATOM 302 N PRO A 19 11.890 -1.268 -5.062 1.00 7.24 N ATOM 303 CA PRO A 19 12.020 -0.074 -4.316 1.00 7.07 C ATOM 304 C PRO A 19 11.543 1.205 -5.049 1.00 6.65 C ATOM 305 O PRO A 19 11.025 2.073 -4.403 1.00 6.37 O ATOM 306 CB PRO A 19 13.489 0.087 -4.031 1.00 7.61 C ATOM 307 CG PRO A 19 13.894 -1.437 -3.821 1.00 8.16 C ATOM 308 CD PRO A 19 12.995 -2.215 -4.788 1.00 7.49 C ATOM 0 HA PRO A 19 11.391 -0.170 -3.431 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.026 0.551 -4.858 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.678 0.695 -3.146 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.949 -1.601 -4.042 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.732 -1.751 -2.790 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.526 -2.488 -5.700 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.630 -3.140 -4.342 1.00 7.49 H new ATOM 316 N SER A 20 11.554 1.245 -6.419 1.00 6.80 N ATOM 317 CA SER A 20 11.235 2.463 -7.197 1.00 6.28 C ATOM 318 C SER A 20 9.734 2.432 -7.651 1.00 8.45 C ATOM 319 O SER A 20 9.241 3.357 -8.284 1.00 7.26 O ATOM 320 CB SER A 20 12.232 2.613 -8.336 1.00 8.57 C ATOM 321 OG SER A 20 13.566 2.445 -7.805 1.00 11.13 O ATOM 0 H SER A 20 11.783 0.437 -6.999 1.00 6.80 H new ATOM 0 HA SER A 20 11.338 3.357 -6.581 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.037 1.871 -9.110 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.130 3.593 -8.801 1.00 8.57 H new ATOM 0 HG SER A 20 14.220 2.537 -8.529 1.00 11.13 H new ATOM 327 N ASP A 21 8.913 1.407 -7.225 1.00 7.50 N ATOM 328 CA ASP A 21 7.509 1.549 -7.326 1.00 7.70 C ATOM 329 C ASP A 21 7.003 2.602 -6.482 1.00 7.08 C ATOM 330 O ASP A 21 7.484 2.801 -5.360 1.00 8.11 O ATOM 331 CB ASP A 21 6.851 0.217 -6.892 1.00 11.00 C ATOM 332 CG ASP A 21 6.637 -0.728 -7.961 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.392 -0.205 -9.069 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.834 -1.978 -7.808 1.00 14.36 O ATOM 0 H ASP A 21 9.236 0.524 -6.830 1.00 7.50 H new ATOM 0 HA ASP A 21 7.271 1.803 -8.359 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.477 -0.251 -6.132 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.892 0.437 -6.423 1.00 11.00 H new ATOM 339 N THR A 22 5.944 3.329 -6.967 1.00 5.37 N ATOM 340 CA THR A 22 5.236 4.373 -6.201 1.00 6.01 C ATOM 341 C THR A 22 4.103 3.734 -5.402 1.00 8.01 C ATOM 342 O THR A 22 3.709 2.578 -5.622 1.00 8.11 O ATOM 343 CB THR A 22 4.778 5.597 -6.997 1.00 8.92 C ATOM 344 OG1 THR A 22 3.932 5.223 -8.050 1.00 10.22 O ATOM 345 CG2 THR A 22 5.999 6.220 -7.515 1.00 9.65 C ATOM 0 H THR A 22 5.568 3.195 -7.906 1.00 5.37 H new ATOM 0 HA THR A 22 5.974 4.802 -5.523 1.00 6.01 H new ATOM 0 HB THR A 22 4.211 6.285 -6.370 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.651 6.022 -8.543 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.738 7.105 -8.096 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.641 6.509 -6.683 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.527 5.511 -8.152 1.00 9.65 H new ATOM 353 N ILE A 23 3.498 4.459 -4.443 1.00 8.32 N ATOM 354 CA ILE A 23 2.319 3.971 -3.661 1.00 9.92 C ATOM 355 C ILE A 23 1.090 3.831 -4.503 1.00 10.01 C ATOM 356 O ILE A 23 0.112 3.104 -4.227 1.00 8.71 O ATOM 357 CB ILE A 23 2.097 4.925 -2.538 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.369 4.863 -1.581 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.855 4.640 -1.733 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.526 3.523 -0.868 1.00 12.30 C ATOM 0 H ILE A 23 3.802 5.397 -4.180 1.00 8.32 H new ATOM 0 HA ILE A 23 2.528 2.971 -3.281 1.00 9.92 H new ATOM 0 HB ILE A 23 1.956 5.915 -2.973 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.266 5.061 -2.168 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.293 5.656 -0.837 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.762 5.376 -0.935 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.019 4.695 -2.381 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.923 3.642 -1.300 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.412 3.550 -0.233 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.646 3.332 -0.255 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.633 2.728 -1.606 1.00 12.30 H new ATOM 372 N GLU A 24 1.149 4.534 -5.621 1.00 9.54 N ATOM 373 CA GLU A 24 0.109 4.528 -6.704 1.00 11.81 C ATOM 374 C GLU A 24 0.182 3.197 -7.356 1.00 11.14 C ATOM 375 O GLU A 24 -0.795 2.488 -7.460 1.00 10.62 O ATOM 376 CB GLU A 24 0.283 5.765 -7.580 1.00 19.24 C ATOM 377 CG GLU A 24 -0.891 5.739 -8.635 1.00 27.76 C ATOM 378 CD GLU A 24 -1.116 7.084 -9.323 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.993 8.145 -8.627 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.560 7.117 -10.529 1.00 34.80 O ATOM 0 H GLU A 24 1.933 5.151 -5.832 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.918 4.627 -6.353 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.244 6.674 -6.979 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.252 5.754 -8.078 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.674 4.984 -9.391 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.811 5.436 -8.136 1.00 27.76 H new ATOM 387 N ASN A 25 1.423 2.706 -7.637 1.00 9.43 N ATOM 388 CA ASN A 25 1.643 1.348 -8.152 1.00 10.96 C ATOM 389 C ASN A 25 1.332 0.251 -7.145 1.00 9.68 C ATOM 390 O ASN A 25 0.821 -0.800 -7.497 1.00 9.33 O ATOM 391 CB ASN A 25 3.066 0.901 -8.658 1.00 16.78 C ATOM 392 CG ASN A 25 3.554 1.927 -9.637 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.783 2.767 -10.102 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.889 1.949 -9.952 1.00 24.70 N ATOM 0 H ASN A 25 2.281 3.243 -7.510 1.00 9.43 H new ATOM 0 HA ASN A 25 0.968 1.447 -9.002 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.758 0.814 -7.820 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.012 -0.080 -9.130 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.253 2.667 -10.578 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.517 1.247 -9.560 1.00 24.70 H new ATOM 401 N VAL A 26 1.643 0.440 -5.859 1.00 6.52 N ATOM 402 CA VAL A 26 1.234 -0.445 -4.821 1.00 5.53 C ATOM 403 C VAL A 26 -0.282 -0.678 -4.742 1.00 4.42 C ATOM 404 O VAL A 26 -0.735 -1.820 -4.595 1.00 3.40 O ATOM 405 CB VAL A 26 1.805 0.036 -3.461 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.060 -0.604 -2.283 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.322 -0.302 -3.392 1.00 8.12 C ATOM 0 H VAL A 26 2.195 1.231 -5.529 1.00 6.52 H new ATOM 0 HA VAL A 26 1.649 -1.421 -5.070 1.00 5.53 H new ATOM 0 HB VAL A 26 1.666 1.115 -3.388 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.485 -0.246 -1.346 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.005 -0.334 -2.330 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.160 -1.688 -2.335 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.727 0.035 -2.438 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.459 -1.379 -3.485 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.844 0.202 -4.205 1.00 8.12 H new ATOM 417 N LYS A 27 -1.073 0.413 -4.845 1.00 2.64 N ATOM 418 CA LYS A 27 -2.507 0.265 -4.803 1.00 4.14 C ATOM 419 C LYS A 27 -3.091 -0.550 -6.009 1.00 5.58 C ATOM 420 O LYS A 27 -4.082 -1.254 -5.954 1.00 4.11 O ATOM 421 CB LYS A 27 -3.203 1.722 -4.739 1.00 3.97 C ATOM 422 CG LYS A 27 -3.017 2.411 -3.409 1.00 7.45 C ATOM 423 CD LYS A 27 -3.510 3.884 -3.468 1.00 9.02 C ATOM 424 CE LYS A 27 -3.273 4.504 -2.085 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.020 5.823 -1.943 1.00 15.47 N ATOM 0 H LYS A 27 -0.737 1.370 -4.954 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.734 -0.309 -3.905 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.789 2.350 -5.528 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.269 1.618 -4.941 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.565 1.871 -2.637 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.964 2.388 -3.128 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.970 4.439 -4.235 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.567 3.925 -3.731 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.601 3.811 -1.311 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.206 4.668 -1.934 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.790 6.255 -1.026 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.737 6.466 -2.710 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.044 5.650 -1.997 1.00 15.47 H new ATOM 439 N ALA A 28 -2.496 -0.393 -7.219 1.00 6.61 N ATOM 440 CA ALA A 28 -2.945 -1.196 -8.350 1.00 7.74 C ATOM 441 C ALA A 28 -2.581 -2.616 -8.169 1.00 9.17 C ATOM 442 O ALA A 28 -3.362 -3.460 -8.606 1.00 11.45 O ATOM 443 CB ALA A 28 -2.281 -0.693 -9.604 1.00 7.68 C ATOM 0 H ALA A 28 -1.736 0.258 -7.418 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.029 -1.113 -8.421 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.612 -1.289 -10.455 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.551 0.351 -9.765 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.199 -0.776 -9.501 1.00 7.68 H new ATOM 449 N LYS A 29 -1.440 -2.943 -7.613 1.00 8.96 N ATOM 450 CA LYS A 29 -1.023 -4.327 -7.292 1.00 7.90 C ATOM 451 C LYS A 29 -1.935 -4.980 -6.218 1.00 6.92 C ATOM 452 O LYS A 29 -2.289 -6.138 -6.337 1.00 6.87 O ATOM 453 CB LYS A 29 0.399 -4.369 -6.785 1.00 10.28 C ATOM 454 CG LYS A 29 1.416 -4.044 -7.876 1.00 14.94 C ATOM 455 CD LYS A 29 2.815 -3.927 -7.253 1.00 19.69 C ATOM 456 CE LYS A 29 3.921 -3.497 -8.206 1.00 22.63 C ATOM 457 NZ LYS A 29 4.198 -4.594 -9.207 1.00 24.98 N ATOM 0 H LYS A 29 -0.740 -2.248 -7.355 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.107 -4.886 -8.224 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.511 -3.659 -5.965 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.608 -5.359 -6.380 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.410 -4.823 -8.638 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.148 -3.111 -8.372 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.769 -3.213 -6.431 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.084 -4.892 -6.823 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.629 -2.584 -8.726 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.827 -3.269 -7.645 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.868 -4.249 -9.924 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.608 -5.415 -8.718 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.310 -4.874 -9.670 1.00 24.98 H new ATOM 471 N ILE A 30 -2.447 -4.186 -5.233 1.00 4.57 N ATOM 472 CA ILE A 30 -3.461 -4.672 -4.329 1.00 5.58 C ATOM 473 C ILE A 30 -4.795 -5.002 -5.025 1.00 7.26 C ATOM 474 O ILE A 30 -5.445 -6.031 -4.802 1.00 9.46 O ATOM 475 CB ILE A 30 -3.591 -3.840 -3.104 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.338 -3.862 -2.187 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.819 -4.199 -2.313 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.157 -2.744 -1.121 1.00 2.00 C ATOM 0 H ILE A 30 -2.160 -3.221 -5.069 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.106 -5.638 -3.969 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.689 -2.819 -3.471 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.331 -4.818 -1.664 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.459 -3.846 -2.832 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.877 -3.569 -1.426 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.706 -4.044 -2.927 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.765 -5.245 -2.012 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.231 -2.913 -0.570 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.114 -1.774 -1.615 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.999 -2.761 -0.429 1.00 2.00 H new ATOM 490 N GLN A 31 -5.170 -4.193 -6.035 1.00 7.06 N ATOM 491 CA GLN A 31 -6.333 -4.372 -6.811 1.00 8.67 C ATOM 492 C GLN A 31 -6.223 -5.698 -7.558 1.00 10.90 C ATOM 493 O GLN A 31 -7.137 -6.548 -7.494 1.00 9.63 O ATOM 494 CB GLN A 31 -6.572 -3.234 -7.783 1.00 9.12 C ATOM 495 CG GLN A 31 -8.009 -3.351 -8.402 1.00 10.76 C ATOM 496 CD GLN A 31 -8.134 -2.623 -9.744 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.429 -1.603 -9.896 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.946 -3.067 -10.735 1.00 14.76 N ATOM 0 H GLN A 31 -4.626 -3.377 -6.314 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.190 -4.382 -6.138 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.464 -2.278 -7.270 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.823 -3.257 -8.575 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.257 -4.404 -8.540 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.737 -2.941 -7.702 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.515 -3.902 -10.593 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.988 -2.566 -11.623 1.00 14.76 H new ATOM 507 N ASP A 32 -5.067 -5.914 -8.166 1.00 10.93 N ATOM 508 CA ASP A 32 -4.705 -7.155 -8.794 1.00 14.01 C ATOM 509 C ASP A 32 -4.716 -8.369 -7.777 1.00 14.04 C ATOM 510 O ASP A 32 -5.324 -9.387 -8.085 1.00 13.39 O ATOM 511 CB ASP A 32 -3.394 -7.060 -9.620 1.00 18.01 C ATOM 512 CG ASP A 32 -3.558 -8.104 -10.692 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.282 -7.817 -11.678 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.887 -9.167 -10.699 1.00 26.29 O ATOM 0 H ASP A 32 -4.339 -5.203 -8.233 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.486 -7.366 -9.524 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.264 -6.066 -10.048 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.518 -7.258 -9.002 1.00 18.01 H new ATOM 519 N LYS A 33 -4.033 -8.266 -6.647 1.00 14.22 N ATOM 520 CA LYS A 33 -4.047 -9.428 -5.777 1.00 14.00 C ATOM 521 C LYS A 33 -5.326 -9.627 -4.947 1.00 12.37 C ATOM 522 O LYS A 33 -5.661 -10.747 -4.554 1.00 12.17 O ATOM 523 CB LYS A 33 -2.926 -9.260 -4.732 1.00 18.62 C ATOM 524 CG LYS A 33 -1.493 -9.163 -5.166 1.00 24.00 C ATOM 525 CD LYS A 33 -1.281 -10.230 -6.230 1.00 27.61 C ATOM 526 CE LYS A 33 0.194 -10.453 -6.440 1.00 27.64 C ATOM 527 NZ LYS A 33 0.483 -11.334 -7.579 1.00 30.06 N ATOM 0 H LYS A 33 -3.501 -7.456 -6.328 1.00 14.22 H new ATOM 0 HA LYS A 33 -3.943 -10.278 -6.451 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.151 -8.360 -4.160 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -2.998 -10.102 -4.044 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -1.276 -8.172 -5.564 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -0.822 -9.321 -4.322 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.759 -11.161 -5.925 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.749 -9.922 -7.165 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.683 -9.492 -6.598 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.623 -10.884 -5.536 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.512 -11.451 -7.675 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.042 -12.263 -7.420 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.100 -10.913 -8.449 1.00 30.06 H new ATOM 541 N GLU A 34 -6.200 -8.599 -4.588 1.00 10.11 N ATOM 542 CA GLU A 34 -7.247 -8.701 -3.531 1.00 10.07 C ATOM 543 C GLU A 34 -8.533 -7.983 -4.069 1.00 9.32 C ATOM 544 O GLU A 34 -9.575 -8.047 -3.431 1.00 11.61 O ATOM 545 CB GLU A 34 -6.700 -8.091 -2.218 1.00 14.77 C ATOM 546 CG GLU A 34 -7.600 -8.201 -0.968 1.00 18.75 C ATOM 547 CD GLU A 34 -8.050 -9.593 -0.611 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.111 -10.430 -0.401 1.00 25.19 O ATOM 549 OE2 GLU A 34 -9.276 -9.892 -0.465 1.00 21.95 O ATOM 0 H GLU A 34 -6.179 -7.684 -5.038 1.00 10.11 H new ATOM 0 HA GLU A 34 -7.511 -9.734 -3.303 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -5.747 -8.570 -1.993 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -6.493 -7.036 -2.395 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -7.062 -7.783 -0.117 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -8.483 -7.581 -1.123 1.00 18.75 H new ATOM 556 N GLY A 35 -8.423 -7.160 -5.103 1.00 7.22 N ATOM 557 CA GLY A 35 -9.610 -6.663 -5.813 1.00 6.29 C ATOM 558 C GLY A 35 -10.233 -5.545 -5.126 1.00 6.93 C ATOM 559 O GLY A 35 -11.332 -5.131 -5.547 1.00 7.41 O ATOM 0 H GLY A 35 -7.535 -6.820 -5.472 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.327 -6.356 -6.820 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.333 -7.472 -5.918 1.00 6.29 H new ATOM 563 N ILE A 36 -9.619 -5.050 -4.066 1.00 5.86 N ATOM 564 CA ILE A 36 -9.996 -3.724 -3.449 1.00 6.07 C ATOM 565 C ILE A 36 -9.761 -2.631 -4.462 1.00 6.36 C ATOM 566 O ILE A 36 -8.603 -2.425 -4.854 1.00 6.18 O ATOM 567 CB ILE A 36 -9.231 -3.453 -2.162 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.379 -4.642 -1.114 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.629 -2.110 -1.546 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.454 -4.602 0.124 1.00 9.49 C ATOM 0 H ILE A 36 -8.851 -5.524 -3.590 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.051 -3.753 -3.177 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.175 -3.395 -2.427 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.412 -4.661 -0.766 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.203 -5.581 -1.639 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.063 -1.949 -0.628 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.413 -1.308 -2.251 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.695 -2.116 -1.319 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.655 -5.467 0.757 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.413 -4.623 -0.199 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.641 -3.688 0.688 1.00 9.49 H new ATOM 582 N PRO A 37 -10.764 -1.816 -4.776 1.00 8.65 N ATOM 583 CA PRO A 37 -10.552 -0.686 -5.665 1.00 9.18 C ATOM 584 C PRO A 37 -9.507 0.404 -5.264 1.00 9.85 C ATOM 585 O PRO A 37 -9.589 0.818 -4.097 1.00 8.51 O ATOM 586 CB PRO A 37 -11.949 -0.016 -5.829 1.00 11.42 C ATOM 587 CG PRO A 37 -12.912 -1.122 -5.437 1.00 9.27 C ATOM 588 CD PRO A 37 -12.217 -2.004 -4.447 1.00 8.33 C ATOM 0 HA PRO A 37 -10.109 -1.101 -6.570 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.055 0.857 -5.185 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.117 0.320 -6.852 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.820 -0.702 -5.003 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.213 -1.695 -6.314 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.438 -1.709 -3.421 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.522 -3.045 -4.553 1.00 8.33 H new ATOM 596 N PRO A 38 -8.552 0.841 -6.099 1.00 8.71 N ATOM 597 CA PRO A 38 -7.399 1.632 -5.642 1.00 9.08 C ATOM 598 C PRO A 38 -7.833 3.032 -5.139 1.00 9.28 C ATOM 599 O PRO A 38 -7.084 3.608 -4.410 1.00 6.50 O ATOM 600 CB PRO A 38 -6.545 1.773 -6.866 1.00 10.31 C ATOM 601 CG PRO A 38 -7.495 1.626 -8.059 1.00 10.81 C ATOM 602 CD PRO A 38 -8.531 0.673 -7.551 1.00 12.00 C ATOM 0 HA PRO A 38 -6.885 1.154 -4.808 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.043 2.740 -6.883 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.767 1.010 -6.890 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.933 2.582 -8.346 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.982 1.234 -8.937 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.508 0.891 -7.984 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.284 -0.353 -7.822 1.00 12.00 H new ATOM 610 N ASP A 39 -9.012 3.537 -5.448 1.00 11.20 N ATOM 611 CA ASP A 39 -9.625 4.727 -4.944 1.00 14.96 C ATOM 612 C ASP A 39 -10.180 4.647 -3.498 1.00 13.99 C ATOM 613 O ASP A 39 -10.508 5.620 -2.819 1.00 13.75 O ATOM 614 CB ASP A 39 -10.776 5.110 -5.914 1.00 24.16 C ATOM 615 CG ASP A 39 -10.188 5.384 -7.273 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.473 6.372 -7.395 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.469 4.596 -8.172 1.00 34.22 O ATOM 0 H ASP A 39 -9.614 3.070 -6.126 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.836 5.477 -4.892 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.505 4.302 -5.973 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.304 5.990 -5.546 1.00 24.16 H new ATOM 622 N GLN A 40 -10.433 3.432 -3.019 1.00 11.60 N ATOM 623 CA GLN A 40 -10.968 3.072 -1.715 1.00 10.76 C ATOM 624 C GLN A 40 -9.883 2.470 -0.776 1.00 8.01 C ATOM 625 O GLN A 40 -10.125 1.850 0.239 1.00 8.96 O ATOM 626 CB GLN A 40 -12.087 1.991 -1.863 1.00 11.14 C ATOM 627 CG GLN A 40 -13.313 2.501 -2.703 1.00 14.85 C ATOM 628 CD GLN A 40 -14.371 1.460 -2.758 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.139 0.303 -2.480 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.600 1.852 -3.240 1.00 18.16 N ATOM 0 H GLN A 40 -10.252 2.604 -3.586 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.356 3.995 -1.284 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.669 1.104 -2.339 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.430 1.690 -0.873 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.713 3.412 -2.258 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.990 2.754 -3.713 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.770 2.832 -3.467 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.340 1.162 -3.370 1.00 18.16 H new ATOM 639 N GLN A 41 -8.650 2.669 -1.145 1.00 6.52 N ATOM 640 CA GLN A 41 -7.484 2.170 -0.524 1.00 3.87 C ATOM 641 C GLN A 41 -6.728 3.381 0.049 1.00 4.79 C ATOM 642 O GLN A 41 -6.522 4.366 -0.634 1.00 6.34 O ATOM 643 CB GLN A 41 -6.500 1.496 -1.500 1.00 4.20 C ATOM 644 CG GLN A 41 -6.876 0.039 -1.838 1.00 3.20 C ATOM 645 CD GLN A 41 -5.809 -0.542 -2.712 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.655 -0.377 -2.386 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.123 -1.225 -3.827 1.00 7.13 N ATOM 0 H GLN A 41 -8.430 3.237 -1.963 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.803 1.432 0.211 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.459 2.076 -2.422 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.500 1.514 -1.067 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.977 -0.547 -0.924 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.840 0.006 -2.346 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.101 -1.355 -4.087 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.384 -1.613 -4.413 1.00 7.13 H new ATOM 656 N ARG A 42 -6.426 3.347 1.326 1.00 5.73 N ATOM 657 CA ARG A 42 -5.546 4.286 2.000 1.00 6.97 C ATOM 658 C ARG A 42 -4.404 3.371 2.556 1.00 7.15 C ATOM 659 O ARG A 42 -4.654 2.208 2.971 1.00 7.33 O ATOM 660 CB ARG A 42 -6.283 4.912 3.199 1.00 13.23 C ATOM 661 CG ARG A 42 -6.262 6.461 3.217 1.00 21.27 C ATOM 662 CD ARG A 42 -7.171 6.976 4.279 1.00 26.14 C ATOM 663 NE ARG A 42 -7.085 8.481 4.298 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.629 9.212 5.295 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.902 8.625 6.483 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.880 10.478 5.041 1.00 36.39 N ATOM 0 H ARG A 42 -6.800 2.636 1.954 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.201 5.089 1.348 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.319 4.574 3.192 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.834 4.543 4.121 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.247 6.816 3.394 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.570 6.847 2.246 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.196 6.658 4.087 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.888 6.569 5.250 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.603 8.960 3.537 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.697 7.636 6.622 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.313 9.172 7.240 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.664 10.867 4.123 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.291 11.071 5.762 1.00 36.39 H new ATOM 680 N LEU A 43 -3.135 3.845 2.571 1.00 4.65 N ATOM 681 CA LEU A 43 -1.966 3.051 2.951 1.00 3.51 C ATOM 682 C LEU A 43 -1.191 3.752 4.085 1.00 5.56 C ATOM 683 O LEU A 43 -0.980 4.951 3.995 1.00 4.19 O ATOM 684 CB LEU A 43 -0.901 2.602 1.872 1.00 3.74 C ATOM 685 CG LEU A 43 -1.161 1.386 0.944 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.216 0.109 1.750 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.460 1.525 0.129 1.00 6.41 C ATOM 0 H LEU A 43 -2.903 4.804 2.314 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.460 2.118 3.222 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.720 3.462 1.227 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.028 2.402 2.406 1.00 3.74 H new ATOM 0 HG LEU A 43 -0.329 1.352 0.241 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.399 -0.734 1.084 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.267 -0.036 2.267 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -2.021 0.175 2.482 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.590 0.646 -0.502 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -3.308 1.613 0.808 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.403 2.415 -0.497 1.00 6.41 H new ATOM 699 N ILE A 44 -0.806 2.958 5.076 1.00 4.58 N ATOM 700 CA ILE A 44 -0.180 3.281 6.332 1.00 5.55 C ATOM 701 C ILE A 44 1.081 2.367 6.355 1.00 5.46 C ATOM 702 O ILE A 44 1.002 1.154 6.160 1.00 6.04 O ATOM 703 CB ILE A 44 -1.187 3.107 7.530 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.354 4.172 7.519 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.420 3.379 8.825 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.577 3.617 6.880 1.00 13.90 C ATOM 0 H ILE A 44 -0.947 1.951 4.998 1.00 4.58 H new ATOM 0 HA ILE A 44 0.119 4.323 6.441 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.606 2.104 7.448 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.580 4.479 8.540 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.032 5.064 6.982 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.092 3.266 9.676 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.403 2.670 8.916 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.024 4.394 8.807 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.364 4.371 6.886 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.353 3.334 5.852 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.911 2.739 7.434 1.00 13.90 H new ATOM 718 N PHE A 45 2.218 2.948 6.658 1.00 6.75 N ATOM 719 CA PHE A 45 3.460 2.275 7.094 1.00 4.70 C ATOM 720 C PHE A 45 3.897 2.845 8.374 1.00 6.34 C ATOM 721 O PHE A 45 4.081 4.043 8.477 1.00 5.45 O ATOM 722 CB PHE A 45 4.652 2.392 6.071 1.00 5.51 C ATOM 723 CG PHE A 45 5.986 1.644 6.350 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.997 0.268 6.491 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.181 2.352 6.459 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.175 -0.439 6.823 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.407 1.724 6.705 1.00 6.64 C ATOM 728 CZ PHE A 45 8.328 0.335 6.961 1.00 6.84 C ATOM 0 H PHE A 45 2.327 3.961 6.610 1.00 6.75 H new ATOM 0 HA PHE A 45 3.213 1.217 7.177 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.284 2.051 5.103 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.889 3.451 5.967 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.079 -0.282 6.343 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.160 3.426 6.349 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.182 -1.510 6.961 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.344 2.260 6.700 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.228 -0.164 7.288 1.00 6.84 H new ATOM 738 N ALA A 46 3.986 1.983 9.421 1.00 6.53 N ATOM 739 CA ALA A 46 4.363 2.318 10.860 1.00 7.15 C ATOM 740 C ALA A 46 3.916 3.613 11.502 1.00 9.00 C ATOM 741 O ALA A 46 4.691 4.428 12.006 1.00 11.15 O ATOM 742 CB ALA A 46 5.860 2.186 11.071 1.00 8.99 C ATOM 0 H ALA A 46 3.793 0.989 9.302 1.00 6.53 H new ATOM 0 HA ALA A 46 3.760 1.572 11.377 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.105 2.430 12.105 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.169 1.163 10.857 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.383 2.870 10.403 1.00 8.99 H new ATOM 748 N GLY A 47 2.590 3.846 11.390 1.00 9.35 N ATOM 749 CA GLY A 47 1.889 5.004 11.984 1.00 11.68 C ATOM 750 C GLY A 47 1.886 6.308 11.215 1.00 11.14 C ATOM 751 O GLY A 47 1.471 7.322 11.748 1.00 13.93 O ATOM 0 H GLY A 47 1.967 3.224 10.875 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.852 4.715 12.153 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.330 5.195 12.962 1.00 11.68 H new ATOM 755 N LYS A 48 2.406 6.207 9.952 1.00 10.47 N ATOM 756 CA LYS A 48 2.472 7.280 8.990 1.00 8.82 C ATOM 757 C LYS A 48 1.617 6.920 7.748 1.00 7.68 C ATOM 758 O LYS A 48 1.849 5.895 7.076 1.00 6.47 O ATOM 759 CB LYS A 48 3.883 7.686 8.483 1.00 9.74 C ATOM 760 CG LYS A 48 3.946 8.965 7.686 1.00 14.14 C ATOM 761 CD LYS A 48 5.339 9.264 7.182 1.00 16.32 C ATOM 762 CE LYS A 48 6.222 9.872 8.278 1.00 20.04 C ATOM 763 NZ LYS A 48 7.577 10.176 7.781 1.00 23.92 N ATOM 0 H LYS A 48 2.795 5.334 9.595 1.00 10.47 H new ATOM 0 HA LYS A 48 2.097 8.140 9.545 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.545 7.782 9.344 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.275 6.876 7.868 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.264 8.896 6.839 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.602 9.793 8.306 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.797 8.346 6.813 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.281 9.952 6.339 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.759 10.784 8.654 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.289 9.180 9.117 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.145 10.586 8.550 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.028 9.301 7.445 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.515 10.856 6.997 1.00 23.92 H new ATOM 777 N GLN A 49 0.644 7.746 7.390 1.00 8.89 N ATOM 778 CA GLN A 49 -0.056 7.591 6.165 1.00 7.18 C ATOM 779 C GLN A 49 0.766 7.951 4.941 1.00 8.23 C ATOM 780 O GLN A 49 1.586 8.927 4.920 1.00 9.70 O ATOM 781 CB GLN A 49 -1.415 8.403 6.157 1.00 11.67 C ATOM 782 CG GLN A 49 -2.508 7.741 5.375 1.00 15.82 C ATOM 783 CD GLN A 49 -3.685 8.600 5.428 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.626 8.218 6.173 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.803 9.660 4.596 1.00 20.67 N ATOM 0 H GLN A 49 0.333 8.536 7.955 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.275 6.525 6.101 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.750 8.544 7.185 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.233 9.394 5.742 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.197 7.585 4.342 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.734 6.759 5.792 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.017 9.937 4.009 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.678 10.182 4.556 1.00 20.67 H new ATOM 794 N LEU A 50 0.501 7.220 3.826 1.00 6.51 N ATOM 795 CA LEU A 50 1.346 7.372 2.659 1.00 7.41 C ATOM 796 C LEU A 50 0.746 8.086 1.454 1.00 8.27 C ATOM 797 O LEU A 50 -0.445 7.909 1.151 1.00 8.34 O ATOM 798 CB LEU A 50 1.829 6.030 2.108 1.00 7.13 C ATOM 799 CG LEU A 50 2.405 5.080 3.195 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.053 3.864 2.585 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.483 5.765 4.081 1.00 9.11 C ATOM 0 H LEU A 50 -0.263 6.551 3.731 1.00 6.51 H new ATOM 0 HA LEU A 50 2.141 7.990 3.075 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.999 5.533 1.607 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.595 6.211 1.354 1.00 7.13 H new ATOM 0 HG LEU A 50 1.546 4.801 3.805 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.444 3.224 3.376 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.315 3.312 2.003 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.870 4.175 1.934 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.850 5.055 4.822 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.311 6.096 3.455 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.045 6.625 4.588 1.00 9.11 H new ATOM 813 N GLU A 51 1.507 8.915 0.736 1.00 9.43 N ATOM 814 CA GLU A 51 1.154 9.681 -0.455 1.00 11.90 C ATOM 815 C GLU A 51 1.478 8.863 -1.704 1.00 11.49 C ATOM 816 O GLU A 51 2.427 8.084 -1.732 1.00 9.88 O ATOM 817 CB GLU A 51 1.864 11.057 -0.546 1.00 16.56 C ATOM 818 CG GLU A 51 1.628 11.937 0.701 1.00 26.06 C ATOM 819 CD GLU A 51 2.552 13.210 0.502 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.310 13.353 -0.496 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.595 14.021 1.467 1.00 33.44 O ATOM 0 H GLU A 51 2.478 9.080 1.002 1.00 9.43 H new ATOM 0 HA GLU A 51 0.085 9.884 -0.385 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.935 10.900 -0.677 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.509 11.586 -1.431 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.580 12.223 0.787 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.889 11.402 1.614 1.00 26.06 H new ATOM 828 N ASP A 52 0.620 9.044 -2.768 1.00 12.71 N ATOM 829 CA ASP A 52 0.571 8.141 -3.919 1.00 16.56 C ATOM 830 C ASP A 52 1.768 8.190 -4.805 1.00 15.83 C ATOM 831 O ASP A 52 2.314 7.188 -5.294 1.00 17.21 O ATOM 832 CB ASP A 52 -0.788 8.495 -4.676 1.00 21.05 C ATOM 833 CG ASP A 52 -2.030 8.449 -3.840 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.552 7.325 -3.680 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.595 9.531 -3.442 1.00 28.37 O ATOM 0 H ASP A 52 -0.040 9.819 -2.827 1.00 12.71 H new ATOM 0 HA ASP A 52 0.589 7.104 -3.583 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.695 9.494 -5.101 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.908 7.804 -5.510 1.00 21.05 H new ATOM 840 N GLY A 53 2.282 9.387 -4.971 1.00 15.00 N ATOM 841 CA GLY A 53 3.349 9.689 -5.968 1.00 11.77 C ATOM 842 C GLY A 53 4.731 9.393 -5.520 1.00 11.10 C ATOM 843 O GLY A 53 5.730 9.580 -6.241 1.00 11.25 O ATOM 0 H GLY A 53 1.988 10.199 -4.429 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.148 9.120 -6.876 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.288 10.744 -6.234 1.00 11.77 H new ATOM 847 N ARG A 54 4.836 8.886 -4.281 1.00 8.53 N ATOM 848 CA ARG A 54 6.126 8.639 -3.605 1.00 9.05 C ATOM 849 C ARG A 54 6.587 7.240 -3.903 1.00 8.96 C ATOM 850 O ARG A 54 5.761 6.346 -3.845 1.00 11.60 O ATOM 851 CB ARG A 54 6.014 8.821 -2.126 1.00 7.97 C ATOM 852 CG ARG A 54 5.520 10.263 -1.656 1.00 9.62 C ATOM 853 CD ARG A 54 6.643 11.297 -1.729 1.00 12.20 C ATOM 854 NE ARG A 54 5.909 12.568 -1.331 1.00 18.23 N ATOM 855 CZ ARG A 54 6.497 13.764 -1.105 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.798 13.907 -1.152 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.686 14.729 -0.745 1.00 23.38 N ATOM 0 H ARG A 54 4.026 8.634 -3.715 1.00 8.53 H new ATOM 0 HA ARG A 54 6.849 9.363 -3.981 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.325 8.073 -1.735 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.987 8.623 -1.677 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.688 10.585 -2.282 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.145 10.204 -0.634 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.460 11.064 -1.046 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.072 11.367 -2.728 1.00 12.20 H new ATOM 0 HE ARG A 54 4.896 12.514 -1.227 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.392 13.105 -1.363 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.217 14.820 -0.978 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.686 14.548 -0.653 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.055 15.661 -0.556 1.00 23.38 H new ATOM 871 N THR A 55 7.839 7.093 -4.237 1.00 9.05 N ATOM 872 CA THR A 55 8.558 5.809 -4.210 1.00 9.03 C ATOM 873 C THR A 55 8.664 5.106 -2.932 1.00 8.15 C ATOM 874 O THR A 55 8.786 5.765 -1.904 1.00 5.91 O ATOM 875 CB THR A 55 9.917 5.748 -4.957 1.00 11.15 C ATOM 876 OG1 THR A 55 10.829 6.728 -4.497 1.00 11.95 O ATOM 877 CG2 THR A 55 9.684 5.998 -6.423 1.00 11.71 C ATOM 0 H THR A 55 8.420 7.872 -4.547 1.00 9.05 H new ATOM 0 HA THR A 55 7.831 5.252 -4.802 1.00 9.03 H new ATOM 0 HB THR A 55 10.342 4.761 -4.773 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.628 6.288 -4.138 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.635 5.957 -6.955 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.013 5.236 -6.820 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.236 6.982 -6.557 1.00 11.71 H new ATOM 885 N LEU A 56 8.726 3.714 -2.889 1.00 6.91 N ATOM 886 CA LEU A 56 8.906 2.927 -1.674 1.00 8.29 C ATOM 887 C LEU A 56 10.258 3.206 -0.978 1.00 8.05 C ATOM 888 O LEU A 56 10.338 3.188 0.237 1.00 10.17 O ATOM 889 CB LEU A 56 8.825 1.374 -2.014 1.00 6.60 C ATOM 890 CG LEU A 56 7.492 0.865 -2.412 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.483 -0.644 -2.680 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.443 1.224 -1.349 1.00 8.64 C ATOM 0 H LEU A 56 8.647 3.138 -3.727 1.00 6.91 H new ATOM 0 HA LEU A 56 8.106 3.219 -0.993 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.528 1.161 -2.819 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.160 0.813 -1.141 1.00 6.60 H new ATOM 0 HG LEU A 56 7.239 1.353 -3.353 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.479 -0.957 -2.967 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.179 -0.875 -3.486 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.784 -1.176 -1.777 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.469 0.843 -1.656 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.723 0.777 -0.395 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.391 2.307 -1.240 1.00 8.64 H new ATOM 904 N SER A 57 11.371 3.429 -1.754 1.00 8.92 N ATOM 905 CA SER A 57 12.717 3.814 -1.368 1.00 9.00 C ATOM 906 C SER A 57 12.645 5.117 -0.556 1.00 9.44 C ATOM 907 O SER A 57 13.355 5.271 0.439 1.00 10.91 O ATOM 908 CB SER A 57 13.732 4.040 -2.529 1.00 10.32 C ATOM 909 OG SER A 57 13.121 4.753 -3.558 1.00 13.59 O ATOM 0 H SER A 57 11.308 3.324 -2.767 1.00 8.92 H new ATOM 0 HA SER A 57 13.095 2.962 -0.803 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.602 4.585 -2.163 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.091 3.081 -2.902 1.00 10.32 H new ATOM 0 HG SER A 57 13.763 4.894 -4.285 1.00 13.59 H new ATOM 915 N ASP A 58 11.796 6.078 -0.953 1.00 9.11 N ATOM 916 CA ASP A 58 11.723 7.429 -0.270 1.00 7.91 C ATOM 917 C ASP A 58 11.133 7.257 1.154 1.00 9.12 C ATOM 918 O ASP A 58 11.393 8.027 2.041 1.00 8.61 O ATOM 919 CB ASP A 58 10.772 8.312 -1.083 1.00 8.41 C ATOM 920 CG ASP A 58 11.028 9.767 -0.707 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.185 10.265 -0.885 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.029 10.417 -0.266 1.00 11.70 O ATOM 0 H ASP A 58 11.147 5.970 -1.733 1.00 9.11 H new ATOM 0 HA ASP A 58 12.716 7.873 -0.204 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.934 8.162 -2.150 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.736 8.044 -0.877 1.00 8.41 H new ATOM 927 N TYR A 59 10.277 6.231 1.369 1.00 7.97 N ATOM 928 CA TYR A 59 9.638 5.842 2.627 1.00 8.45 C ATOM 929 C TYR A 59 10.375 4.870 3.534 1.00 10.98 C ATOM 930 O TYR A 59 9.837 4.498 4.579 1.00 12.95 O ATOM 931 CB TYR A 59 8.205 5.332 2.481 1.00 7.94 C ATOM 932 CG TYR A 59 7.127 6.365 2.261 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.922 7.303 3.307 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.334 6.439 1.109 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.984 8.336 3.144 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.388 7.395 0.873 1.00 6.52 C ATOM 937 CZ TYR A 59 5.347 8.449 1.824 1.00 6.76 C ATOM 938 OH TYR A 59 4.417 9.494 1.618 1.00 7.63 O ATOM 0 H TYR A 59 10.001 5.614 0.605 1.00 7.97 H new ATOM 0 HA TYR A 59 9.660 6.814 3.119 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.178 4.632 1.646 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.954 4.767 3.379 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.485 7.223 4.225 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.482 5.684 0.351 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.743 9.014 3.949 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.720 7.353 0.025 1.00 6.52 H new ATOM 0 HH TYR A 59 4.654 10.259 2.182 1.00 7.63 H new ATOM 948 N ASN A 60 11.607 4.476 3.190 1.00 12.38 N ATOM 949 CA ASN A 60 12.402 3.425 3.906 1.00 13.94 C ATOM 950 C ASN A 60 11.628 2.042 4.038 1.00 14.16 C ATOM 951 O ASN A 60 11.589 1.530 5.175 1.00 14.26 O ATOM 952 CB ASN A 60 12.969 3.976 5.298 1.00 19.23 C ATOM 953 CG ASN A 60 14.078 4.999 4.959 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.923 6.207 4.892 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.283 4.474 4.584 1.00 24.09 N ATOM 0 H ASN A 60 12.104 4.875 2.394 1.00 12.38 H new ATOM 0 HA ASN A 60 13.268 3.196 3.285 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.175 4.445 5.879 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.367 3.161 5.902 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.028 5.089 4.257 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.437 3.467 4.631 1.00 24.09 H new ATOM 962 N ILE A 61 11.078 1.596 2.923 1.00 11.08 N ATOM 963 CA ILE A 61 10.263 0.366 2.883 1.00 11.78 C ATOM 964 C ILE A 61 11.204 -0.658 2.342 1.00 13.74 C ATOM 965 O ILE A 61 11.785 -0.477 1.271 1.00 14.60 O ATOM 966 CB ILE A 61 8.879 0.435 2.253 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.035 1.457 3.028 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.260 -0.965 2.225 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.737 1.826 2.389 1.00 11.42 C ATOM 0 H ILE A 61 11.174 2.061 2.020 1.00 11.08 H new ATOM 0 HA ILE A 61 9.900 0.110 3.878 1.00 11.78 H new ATOM 0 HB ILE A 61 8.930 0.773 1.218 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.832 1.057 4.021 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.625 2.363 3.164 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.269 -0.916 1.774 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.893 -1.631 1.639 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.177 -1.346 3.243 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.217 2.552 3.014 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.925 2.261 1.407 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.119 0.935 2.279 1.00 11.42 H new ATOM 981 N GLN A 62 11.299 -1.834 2.971 1.00 13.97 N ATOM 982 CA GLN A 62 12.319 -2.819 2.581 1.00 15.52 C ATOM 983 C GLN A 62 11.724 -4.197 2.307 1.00 13.94 C ATOM 984 O GLN A 62 10.502 -4.415 2.461 1.00 12.15 O ATOM 985 CB GLN A 62 13.398 -2.838 3.638 1.00 19.53 C ATOM 986 CG GLN A 62 14.409 -1.676 3.600 1.00 26.38 C ATOM 987 CD GLN A 62 15.465 -1.855 4.688 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.132 -2.884 4.682 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.702 -0.820 5.512 1.00 32.71 N ATOM 0 H GLN A 62 10.695 -2.126 3.739 1.00 13.97 H new ATOM 0 HA GLN A 62 12.765 -2.522 1.632 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.918 -2.843 4.617 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.949 -3.774 3.548 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.888 -1.634 2.622 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.889 -0.728 3.741 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.112 0.011 5.470 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.472 -0.865 6.179 1.00 32.71 H new ATOM 998 N LYS A 63 12.582 -5.172 1.906 1.00 11.73 N ATOM 999 CA LYS A 63 12.112 -6.514 1.701 1.00 11.97 C ATOM 1000 C LYS A 63 11.418 -7.155 2.888 1.00 10.41 C ATOM 1001 O LYS A 63 11.785 -6.989 4.023 1.00 9.59 O ATOM 1002 CB LYS A 63 13.267 -7.416 1.284 1.00 13.73 C ATOM 1003 CG LYS A 63 14.272 -7.721 2.404 1.00 16.98 C ATOM 1004 CD LYS A 63 15.427 -8.611 1.852 1.00 20.19 C ATOM 1005 CE LYS A 63 16.187 -9.480 2.852 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.380 -10.636 3.121 1.00 25.97 N ATOM 0 H LYS A 63 13.577 -5.031 1.729 1.00 11.73 H new ATOM 0 HA LYS A 63 11.359 -6.418 0.919 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.861 -8.356 0.911 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.797 -6.947 0.455 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.677 -6.792 2.804 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.770 -8.230 3.226 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.011 -9.265 1.086 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.147 -7.959 1.357 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.155 -9.774 2.446 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.382 -8.926 3.771 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.870 -11.251 3.801 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.467 -10.337 3.520 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.217 -11.159 2.237 1.00 25.97 H new ATOM 1020 N GLU A 64 10.303 -7.916 2.601 1.00 10.04 N ATOM 1021 CA GLU A 64 9.354 -8.501 3.529 1.00 10.94 C ATOM 1022 C GLU A 64 8.793 -7.637 4.655 1.00 9.74 C ATOM 1023 O GLU A 64 8.415 -8.139 5.738 1.00 9.42 O ATOM 1024 CB GLU A 64 9.866 -9.891 3.949 1.00 18.31 C ATOM 1025 CG GLU A 64 10.044 -10.867 2.770 1.00 24.16 C ATOM 1026 CD GLU A 64 10.681 -12.152 3.250 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.328 -12.247 4.269 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.592 -13.137 2.438 1.00 31.72 O ATOM 0 H GLU A 64 10.057 -8.132 1.635 1.00 10.04 H new ATOM 0 HA GLU A 64 8.423 -8.601 2.971 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.821 -9.777 4.462 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.168 -10.324 4.666 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.077 -11.080 2.315 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.665 -10.410 2.000 1.00 24.16 H new ATOM 1035 N SER A 65 8.643 -6.328 4.373 1.00 6.85 N ATOM 1036 CA SER A 65 8.111 -5.338 5.293 1.00 6.90 C ATOM 1037 C SER A 65 6.579 -5.624 5.354 1.00 4.72 C ATOM 1038 O SER A 65 5.990 -6.024 4.369 1.00 3.91 O ATOM 1039 CB SER A 65 8.284 -3.893 4.878 1.00 7.28 C ATOM 1040 OG SER A 65 9.673 -3.569 4.770 1.00 10.56 O ATOM 0 H SER A 65 8.900 -5.932 3.469 1.00 6.85 H new ATOM 0 HA SER A 65 8.654 -5.435 6.233 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.788 -3.720 3.923 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.807 -3.239 5.608 1.00 7.28 H new ATOM 0 HG SER A 65 10.099 -4.167 4.120 1.00 10.56 H new ATOM 1046 N THR A 66 5.916 -5.228 6.446 1.00 4.48 N ATOM 1047 CA THR A 66 4.478 -5.282 6.669 1.00 3.80 C ATOM 1048 C THR A 66 3.961 -3.814 6.466 1.00 4.60 C ATOM 1049 O THR A 66 4.491 -2.836 7.020 1.00 5.33 O ATOM 1050 CB THR A 66 4.112 -5.737 8.062 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.687 -6.966 8.427 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.617 -5.904 8.122 1.00 3.40 C ATOM 0 H THR A 66 6.409 -4.836 7.248 1.00 4.48 H new ATOM 0 HA THR A 66 4.032 -6.002 5.983 1.00 3.80 H new ATOM 0 HB THR A 66 4.489 -4.981 8.750 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.411 -7.199 9.338 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.327 -6.233 9.120 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.135 -4.952 7.900 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.304 -6.649 7.390 1.00 3.40 H new ATOM 1060 N LEU A 67 2.901 -3.640 5.647 1.00 4.17 N ATOM 1061 CA LEU A 67 2.268 -2.367 5.333 1.00 3.85 C ATOM 1062 C LEU A 67 0.851 -2.502 5.818 1.00 3.80 C ATOM 1063 O LEU A 67 0.335 -3.588 5.826 1.00 5.54 O ATOM 1064 CB LEU A 67 2.270 -2.154 3.813 1.00 7.18 C ATOM 1065 CG LEU A 67 3.210 -1.089 3.248 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.607 -1.652 3.299 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.893 -0.637 1.847 1.00 11.66 C ATOM 0 H LEU A 67 2.454 -4.424 5.173 1.00 4.17 H new ATOM 0 HA LEU A 67 2.784 -1.525 5.794 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.518 -3.105 3.341 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.254 -1.902 3.508 1.00 7.18 H new ATOM 0 HG LEU A 67 3.092 -0.195 3.860 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.309 -0.919 2.903 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.868 -1.884 4.331 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.655 -2.561 2.700 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.615 0.118 1.536 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.945 -1.489 1.169 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.889 -0.212 1.820 1.00 11.66 H new ATOM 1079 N HIS A 68 0.153 -1.413 6.122 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.197 -1.515 6.717 1.00 4.17 C ATOM 1081 C HIS A 68 -2.170 -0.742 5.928 1.00 5.32 C ATOM 1082 O HIS A 68 -2.011 0.423 5.507 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.117 -1.026 8.142 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.214 -1.908 8.923 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.053 -1.463 9.251 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.251 -3.186 9.354 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.686 -2.513 9.846 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.946 -3.591 9.980 1.00 16.30 N ATOM 0 H HIS A 68 0.483 -0.459 5.974 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.540 -2.549 6.710 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.749 -0.000 8.165 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.111 -1.018 8.590 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.108 -3.832 9.232 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.712 -2.463 10.180 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.176 -4.482 10.419 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.298 -1.402 5.618 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.245 -0.991 4.602 1.00 3.97 C ATOM 1098 C LEU A 69 -5.622 -0.710 5.221 1.00 5.07 C ATOM 1099 O LEU A 69 -6.136 -1.560 5.985 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.415 -2.068 3.550 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.303 -1.748 2.311 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.761 -0.676 1.421 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.538 -3.032 1.539 1.00 9.96 C ATOM 0 H LEU A 69 -3.573 -2.263 6.091 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.849 -0.085 4.144 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.424 -2.341 3.188 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.830 -2.950 4.039 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.243 -1.343 2.685 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.442 -0.518 0.585 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.661 0.250 1.987 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.784 -0.977 1.042 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.159 -2.824 0.668 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.582 -3.441 1.214 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.043 -3.755 2.180 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.225 0.425 4.907 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.521 0.841 5.487 1.00 6.26 C ATOM 1117 C VAL A 70 -8.427 1.398 4.357 1.00 9.22 C ATOM 1118 O VAL A 70 -7.953 1.666 3.258 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.509 1.807 6.703 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.686 1.170 7.821 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.901 3.120 6.164 1.00 8.54 C ATOM 0 H VAL A 70 -5.840 1.096 4.242 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.913 -0.075 5.928 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.492 2.008 7.128 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.667 1.836 8.684 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.135 0.219 8.107 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.668 1.000 7.472 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.858 3.857 6.966 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.894 2.929 5.792 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.521 3.502 5.353 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.745 1.462 4.686 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.657 2.128 3.757 1.00 16.06 C ATOM 1133 C LEU A 71 -10.337 3.586 3.541 1.00 18.09 C ATOM 1134 O LEU A 71 -9.875 4.264 4.450 1.00 19.26 O ATOM 1135 CB LEU A 71 -12.126 1.980 4.304 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.270 2.306 3.305 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.176 1.499 2.051 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.585 2.016 4.015 1.00 19.57 C ATOM 0 H LEU A 71 -10.167 1.083 5.534 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.545 1.645 2.786 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.259 0.956 4.654 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.235 2.630 5.172 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.198 3.351 3.005 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.998 1.764 1.386 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.227 1.705 1.556 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.234 0.438 2.296 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.416 2.233 3.344 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.618 0.966 4.305 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.664 2.641 4.905 1.00 19.57 H new