USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -45:sc= 1.02 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.11 K(o=2.1,f=-3.8!) USER MOD Set 2.1: A 7 THR OG1 : rot 128:sc= 0.28 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.228 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 147:sc= 1.3 (180deg=1.09) USER MOD Single : A 2 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.13) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0.947 (180deg=0.805) USER MOD Single : A 12 THR OG1 : rot 170:sc= -0.333 USER MOD Single : A 14 THR OG1 : rot -93:sc= 0.265 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 1.5 (180deg=1.36) USER MOD Single : A 29 LYS NZ :NH3+ -115:sc= 1.25 (180deg=0.174) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.513 F(o=-1.3,f=-0.51) USER MOD Single : A 33 LYS NZ :NH3+ -179:sc= 0 (180deg=-2.06e-05) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 41 GLN : amide:sc= 0.63 K(o=0.63,f=-2.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= -0.282 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 92:sc= 0.902 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=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.747 -4.564 -3.771 1.00 0.78 N ATOM 2 CA MET A 1 12.442 -5.178 -2.459 1.00 0.70 C ATOM 3 C MET A 1 11.026 -5.626 -2.342 1.00 0.62 C ATOM 4 O MET A 1 10.143 -4.984 -2.910 1.00 0.68 O ATOM 5 CB MET A 1 12.799 -4.125 -1.396 1.00 0.75 C ATOM 6 CG MET A 1 11.926 -2.882 -1.209 1.00 0.79 C ATOM 7 SD MET A 1 12.400 -1.636 0.027 1.00 1.10 S ATOM 8 CE MET A 1 10.831 -0.724 -0.041 1.00 0.84 C ATOM 0 H1 MET A 1 13.460 -3.817 -3.647 1.00 0.78 H new ATOM 0 H2 MET A 1 13.116 -5.291 -4.417 1.00 0.78 H new ATOM 0 H3 MET A 1 11.880 -4.152 -4.172 1.00 0.78 H new ATOM 0 HA MET A 1 13.026 -6.089 -2.326 1.00 0.70 H new ATOM 0 HB2 MET A 1 12.838 -4.638 -0.435 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.809 -3.779 -1.613 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.863 -2.378 -2.174 1.00 0.79 H new ATOM 0 HG3 MET A 1 10.921 -3.223 -0.961 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.869 0.118 0.651 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.668 -0.355 -1.054 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.012 -1.387 0.239 1.00 0.84 H new ATOM 20 N GLN A 2 10.786 -6.731 -1.616 1.00 0.59 N ATOM 21 CA GLN A 2 9.479 -7.227 -1.315 1.00 0.56 C ATOM 22 C GLN A 2 8.905 -6.424 -0.199 1.00 0.50 C ATOM 23 O GLN A 2 9.545 -6.133 0.810 1.00 0.60 O ATOM 24 CB GLN A 2 9.696 -8.720 -1.018 1.00 0.71 C ATOM 25 CG GLN A 2 9.686 -9.614 -2.258 1.00 1.15 C ATOM 26 CD GLN A 2 10.833 -9.402 -3.237 1.00 1.30 C ATOM 27 OE1 GLN A 2 11.856 -10.066 -3.079 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.582 -8.562 -4.277 1.00 1.72 N ATOM 0 H GLN A 2 11.533 -7.303 -1.222 1.00 0.59 H new ATOM 0 HA GLN A 2 8.746 -7.134 -2.116 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.649 -8.842 -0.504 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.919 -9.059 -0.333 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.698 -10.654 -1.933 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.747 -9.457 -2.788 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.699 -8.053 -4.320 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.276 -8.442 -5.014 1.00 1.72 H new ATOM 37 N ILE A 3 7.629 -6.030 -0.362 1.00 0.44 N ATOM 38 CA ILE A 3 6.840 -5.556 0.731 1.00 0.42 C ATOM 39 C ILE A 3 5.604 -6.389 0.736 1.00 0.40 C ATOM 40 O ILE A 3 5.205 -6.987 -0.261 1.00 0.50 O ATOM 41 CB ILE A 3 6.411 -4.123 0.613 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.758 -3.827 -0.748 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.679 -3.279 0.825 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.192 -2.410 -0.831 1.00 0.72 C ATOM 0 H ILE A 3 7.142 -6.040 -1.258 1.00 0.44 H new ATOM 0 HA ILE A 3 7.446 -5.625 1.635 1.00 0.42 H new ATOM 0 HB ILE A 3 5.649 -3.885 1.355 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.495 -3.967 -1.539 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.958 -4.545 -0.927 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.428 -2.221 0.750 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.092 -3.485 1.812 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.416 -3.532 0.063 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.743 -2.254 -1.812 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.434 -2.275 -0.059 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.995 -1.688 -0.681 1.00 0.72 H new ATOM 56 N PHE A 4 4.963 -6.443 1.917 1.00 0.37 N ATOM 57 CA PHE A 4 3.776 -7.190 2.196 1.00 0.38 C ATOM 58 C PHE A 4 2.647 -6.262 2.485 1.00 0.39 C ATOM 59 O PHE A 4 2.568 -5.509 3.454 1.00 0.60 O ATOM 60 CB PHE A 4 4.043 -8.205 3.318 1.00 0.45 C ATOM 61 CG PHE A 4 5.201 -9.087 3.000 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.148 -9.999 1.972 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.313 -8.947 3.798 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.293 -10.713 1.713 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.436 -9.701 3.551 1.00 1.40 C ATOM 66 CZ PHE A 4 7.428 -10.559 2.475 1.00 0.85 C ATOM 0 H PHE A 4 5.298 -5.929 2.732 1.00 0.37 H new ATOM 0 HA PHE A 4 3.481 -7.771 1.322 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.235 -7.674 4.250 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.154 -8.815 3.476 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.247 -10.147 1.395 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.304 -8.245 4.619 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.302 -11.413 0.890 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.305 -9.622 4.187 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.320 -11.116 2.227 1.00 0.85 H new ATOM 76 N VAL A 5 1.661 -6.314 1.571 1.00 0.35 N ATOM 77 CA VAL A 5 0.466 -5.540 1.703 1.00 0.35 C ATOM 78 C VAL A 5 -0.643 -6.341 2.294 1.00 0.35 C ATOM 79 O VAL A 5 -1.156 -7.284 1.695 1.00 0.46 O ATOM 80 CB VAL A 5 0.000 -4.810 0.478 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.384 -4.163 0.646 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.008 -3.682 0.205 1.00 0.56 C ATOM 0 H VAL A 5 1.693 -6.897 0.735 1.00 0.35 H new ATOM 0 HA VAL A 5 0.760 -4.746 2.390 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.071 -5.534 -0.333 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.661 -3.652 -0.276 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.121 -4.934 0.869 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.352 -3.444 1.464 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.702 -3.127 -0.682 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.041 -3.008 1.061 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.997 -4.110 0.041 1.00 0.56 H new ATOM 92 N LYS A 6 -1.033 -6.143 3.567 1.00 0.36 N ATOM 93 CA LYS A 6 -2.045 -6.893 4.245 1.00 0.39 C ATOM 94 C LYS A 6 -3.389 -6.265 4.113 1.00 0.46 C ATOM 95 O LYS A 6 -3.639 -5.074 4.287 1.00 0.53 O ATOM 96 CB LYS A 6 -1.732 -7.322 5.688 1.00 0.54 C ATOM 97 CG LYS A 6 -0.636 -8.362 5.934 1.00 1.22 C ATOM 98 CD LYS A 6 -0.683 -9.022 7.314 1.00 1.37 C ATOM 99 CE LYS A 6 0.484 -10.011 7.272 1.00 1.93 C ATOM 100 NZ LYS A 6 0.693 -10.813 8.498 1.00 2.09 N ATOM 0 H LYS A 6 -0.619 -5.420 4.155 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.057 -7.843 3.710 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.465 -6.425 6.247 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.654 -7.707 6.124 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.712 -9.138 5.172 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.335 -7.884 5.807 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.562 -8.291 8.114 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.633 -9.528 7.486 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.327 -10.693 6.437 1.00 1.93 H new ATOM 0 HE3 LYS A 6 1.399 -9.456 7.063 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 1.505 -11.448 8.363 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 0.879 -10.178 9.301 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.159 -11.377 8.693 1.00 2.09 H new ATOM 114 N THR A 7 -4.347 -7.040 3.571 1.00 0.58 N ATOM 115 CA THR A 7 -5.699 -6.639 3.332 1.00 0.78 C ATOM 116 C THR A 7 -6.572 -6.925 4.504 1.00 0.94 C ATOM 117 O THR A 7 -6.223 -7.598 5.472 1.00 0.99 O ATOM 118 CB THR A 7 -6.326 -7.162 2.073 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.746 -8.507 2.248 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.369 -6.984 0.883 1.00 0.92 C ATOM 0 H THR A 7 -4.166 -8.002 3.283 1.00 0.58 H new ATOM 0 HA THR A 7 -5.622 -5.562 3.181 1.00 0.78 H new ATOM 0 HB THR A 7 -7.221 -6.582 1.847 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.686 -8.593 1.985 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.839 -7.368 -0.022 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.143 -5.926 0.753 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.446 -7.532 1.073 1.00 0.92 H new ATOM 128 N LEU A 8 -7.806 -6.392 4.519 1.00 1.17 N ATOM 129 CA LEU A 8 -8.806 -6.612 5.518 1.00 1.39 C ATOM 130 C LEU A 8 -9.469 -7.944 5.439 1.00 1.44 C ATOM 131 O LEU A 8 -9.838 -8.552 6.441 1.00 1.60 O ATOM 132 CB LEU A 8 -9.946 -5.589 5.373 1.00 1.66 C ATOM 133 CG LEU A 8 -9.527 -4.142 5.683 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.647 -3.136 5.370 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.004 -3.910 7.111 1.00 2.43 C ATOM 0 H LEU A 8 -8.127 -5.764 3.782 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.264 -6.528 6.460 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.335 -5.634 4.356 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.762 -5.871 6.039 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.683 -3.969 5.015 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.306 -2.128 5.604 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.904 -3.195 4.313 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.525 -3.371 5.971 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -8.734 -2.861 7.234 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -9.781 -4.171 7.830 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.126 -4.533 7.283 1.00 2.43 H new ATOM 147 N THR A 9 -9.686 -8.434 4.205 1.00 1.41 N ATOM 148 CA THR A 9 -10.337 -9.661 3.859 1.00 1.51 C ATOM 149 C THR A 9 -9.479 -10.852 4.117 1.00 1.37 C ATOM 150 O THR A 9 -10.004 -11.922 4.423 1.00 1.62 O ATOM 151 CB THR A 9 -10.742 -9.646 2.415 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.633 -9.374 1.569 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.812 -8.557 2.233 1.00 2.08 C ATOM 0 H THR A 9 -9.378 -7.925 3.377 1.00 1.41 H new ATOM 0 HA THR A 9 -11.219 -9.740 4.495 1.00 1.51 H new ATOM 0 HB THR A 9 -11.132 -10.626 2.141 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.927 -9.372 0.634 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.125 -8.525 1.189 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.672 -8.783 2.863 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.399 -7.589 2.518 1.00 2.08 H new ATOM 161 N GLY A 10 -8.141 -10.731 4.171 1.00 1.18 N ATOM 162 CA GLY A 10 -7.248 -11.771 4.577 1.00 1.22 C ATOM 163 C GLY A 10 -6.294 -12.260 3.542 1.00 0.99 C ATOM 164 O GLY A 10 -6.247 -13.440 3.198 1.00 1.31 O ATOM 0 H GLY A 10 -7.659 -9.868 3.920 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.673 -11.415 5.432 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.842 -12.617 4.923 1.00 1.22 H new ATOM 168 N LYS A 11 -5.503 -11.362 2.930 1.00 0.73 N ATOM 169 CA LYS A 11 -4.403 -11.695 2.079 1.00 0.60 C ATOM 170 C LYS A 11 -3.240 -10.783 2.262 1.00 0.51 C ATOM 171 O LYS A 11 -3.343 -9.580 2.496 1.00 0.63 O ATOM 172 CB LYS A 11 -4.813 -11.651 0.597 1.00 0.75 C ATOM 173 CG LYS A 11 -3.775 -12.114 -0.426 1.00 0.87 C ATOM 174 CD LYS A 11 -4.220 -11.797 -1.855 1.00 1.04 C ATOM 175 CE LYS A 11 -3.160 -11.942 -2.950 1.00 1.30 C ATOM 176 NZ LYS A 11 -3.866 -12.466 -4.141 1.00 1.40 N ATOM 0 H LYS A 11 -5.636 -10.356 3.033 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.108 -12.705 2.363 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.706 -12.264 0.474 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.094 -10.626 0.354 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -2.821 -11.628 -0.224 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.614 -13.187 -0.323 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.058 -12.448 -2.103 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -4.594 -10.774 -1.876 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -2.690 -10.983 -3.167 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -2.367 -12.622 -2.637 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -3.208 -12.505 -4.945 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -4.224 -13.422 -3.940 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.663 -11.840 -4.376 1.00 1.40 H new ATOM 190 N THR A 12 -2.072 -11.449 2.218 1.00 0.49 N ATOM 191 CA THR A 12 -0.800 -10.797 2.251 1.00 0.48 C ATOM 192 C THR A 12 -0.390 -10.663 0.825 1.00 0.52 C ATOM 193 O THR A 12 0.052 -11.642 0.226 1.00 0.72 O ATOM 194 CB THR A 12 0.239 -11.489 3.083 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.299 -11.703 4.380 1.00 0.77 O ATOM 196 CG2 THR A 12 1.436 -10.541 3.265 1.00 0.78 C ATOM 0 H THR A 12 -2.011 -12.465 2.158 1.00 0.49 H new ATOM 0 HA THR A 12 -0.891 -9.831 2.748 1.00 0.48 H new ATOM 0 HB THR A 12 0.534 -12.422 2.603 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.297 -12.293 4.888 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.200 -11.031 3.868 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.851 -10.288 2.290 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.106 -9.631 3.766 1.00 0.78 H new ATOM 204 N ILE A 13 -0.441 -9.481 0.185 1.00 0.48 N ATOM 205 CA ILE A 13 -0.106 -9.270 -1.189 1.00 0.55 C ATOM 206 C ILE A 13 1.352 -8.961 -1.221 1.00 0.51 C ATOM 207 O ILE A 13 1.793 -8.015 -0.572 1.00 0.56 O ATOM 208 CB ILE A 13 -0.786 -8.110 -1.856 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.317 -8.252 -1.831 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.284 -8.086 -3.309 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.034 -7.022 -2.383 1.00 1.55 C ATOM 0 H ILE A 13 -0.733 -8.624 0.654 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.419 -10.167 -1.723 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.551 -7.185 -1.329 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.606 -9.127 -2.413 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.644 -8.429 -0.806 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.750 -7.257 -3.841 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.799 -7.960 -3.318 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.544 -9.024 -3.799 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.112 -7.179 -2.340 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.771 -6.149 -1.786 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.732 -6.858 -3.417 1.00 1.55 H new ATOM 223 N THR A 14 2.133 -9.746 -1.985 1.00 0.55 N ATOM 224 CA THR A 14 3.535 -9.512 -2.144 1.00 0.54 C ATOM 225 C THR A 14 3.797 -8.722 -3.379 1.00 0.55 C ATOM 226 O THR A 14 3.496 -9.114 -4.506 1.00 0.72 O ATOM 227 CB THR A 14 4.400 -10.734 -2.044 1.00 0.67 C ATOM 228 OG1 THR A 14 4.037 -11.508 -0.910 1.00 1.08 O ATOM 229 CG2 THR A 14 5.872 -10.400 -1.750 1.00 1.03 C ATOM 0 H THR A 14 1.786 -10.555 -2.500 1.00 0.55 H new ATOM 0 HA THR A 14 3.837 -8.919 -1.281 1.00 0.54 H new ATOM 0 HB THR A 14 4.270 -11.239 -3.001 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.595 -11.251 -0.146 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.449 -11.323 -1.689 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.270 -9.775 -2.550 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.942 -9.865 -0.803 1.00 1.03 H new ATOM 237 N LEU A 15 4.465 -7.573 -3.169 1.00 0.50 N ATOM 238 CA LEU A 15 4.794 -6.542 -4.102 1.00 0.55 C ATOM 239 C LEU A 15 6.254 -6.442 -4.380 1.00 0.52 C ATOM 240 O LEU A 15 7.038 -6.723 -3.474 1.00 0.58 O ATOM 241 CB LEU A 15 4.218 -5.138 -3.850 1.00 0.69 C ATOM 242 CG LEU A 15 2.688 -5.185 -3.692 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.250 -3.750 -3.350 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.834 -5.710 -4.859 1.00 1.55 C ATOM 0 H LEU A 15 4.812 -7.345 -2.237 1.00 0.50 H new ATOM 0 HA LEU A 15 4.268 -6.904 -4.985 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.666 -4.714 -2.951 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.481 -4.480 -4.678 1.00 0.69 H new ATOM 0 HG LEU A 15 2.502 -5.934 -2.922 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.168 -3.720 -3.225 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.731 -3.434 -2.424 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.541 -3.079 -4.158 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.780 -5.676 -4.583 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.999 -5.088 -5.739 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.117 -6.738 -5.083 1.00 1.55 H new ATOM 256 N GLU A 16 6.610 -6.155 -5.645 1.00 0.59 N ATOM 257 CA GLU A 16 7.938 -5.809 -6.047 1.00 0.63 C ATOM 258 C GLU A 16 8.017 -4.325 -6.154 1.00 0.65 C ATOM 259 O GLU A 16 7.571 -3.695 -7.111 1.00 0.81 O ATOM 260 CB GLU A 16 8.334 -6.584 -7.316 1.00 0.76 C ATOM 261 CG GLU A 16 8.364 -8.111 -7.231 1.00 1.41 C ATOM 262 CD GLU A 16 8.303 -8.854 -8.559 1.00 1.52 C ATOM 263 OE1 GLU A 16 8.977 -8.371 -9.507 1.00 1.92 O ATOM 264 OE2 GLU A 16 7.695 -9.950 -8.685 1.00 1.95 O ATOM 0 H GLU A 16 5.946 -6.164 -6.419 1.00 0.59 H new ATOM 0 HA GLU A 16 8.681 -6.110 -5.308 1.00 0.63 H new ATOM 0 HB2 GLU A 16 7.642 -6.305 -8.110 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.324 -6.245 -7.622 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.275 -8.409 -6.712 1.00 1.41 H new ATOM 0 HG3 GLU A 16 7.526 -8.438 -6.616 1.00 1.41 H new ATOM 271 N VAL A 17 8.651 -3.712 -5.139 1.00 0.61 N ATOM 272 CA VAL A 17 8.830 -2.296 -5.222 1.00 0.63 C ATOM 273 C VAL A 17 10.264 -1.913 -5.087 1.00 0.65 C ATOM 274 O VAL A 17 11.112 -2.779 -4.878 1.00 0.76 O ATOM 275 CB VAL A 17 7.966 -1.620 -4.198 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.456 -1.810 -4.418 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.419 -1.957 -2.767 1.00 0.92 C ATOM 0 H VAL A 17 9.022 -4.165 -4.304 1.00 0.61 H new ATOM 0 HA VAL A 17 8.519 -1.959 -6.211 1.00 0.63 H new ATOM 0 HB VAL A 17 8.117 -0.550 -4.339 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.906 -1.290 -3.634 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.176 -1.403 -5.390 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.215 -2.872 -4.387 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.771 -1.451 -2.052 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.360 -3.034 -2.611 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.447 -1.625 -2.623 1.00 0.92 H new ATOM 287 N GLU A 18 10.661 -0.645 -5.296 1.00 0.68 N ATOM 288 CA GLU A 18 11.929 -0.102 -4.920 1.00 0.74 C ATOM 289 C GLU A 18 11.704 1.077 -4.037 1.00 0.71 C ATOM 290 O GLU A 18 10.598 1.611 -4.102 1.00 0.74 O ATOM 291 CB GLU A 18 12.728 0.279 -6.178 1.00 0.88 C ATOM 292 CG GLU A 18 13.347 -0.933 -6.878 1.00 1.16 C ATOM 293 CD GLU A 18 14.271 -0.483 -8.000 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.458 -0.136 -7.757 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.901 -0.591 -9.200 1.00 2.33 O ATOM 0 H GLU A 18 10.061 0.041 -5.754 1.00 0.68 H new ATOM 0 HA GLU A 18 12.511 -0.842 -4.372 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.072 0.800 -6.876 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.519 0.977 -5.903 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.904 -1.532 -6.157 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.559 -1.570 -7.280 1.00 1.16 H new ATOM 302 N PRO A 19 12.540 1.586 -3.181 1.00 0.74 N ATOM 303 CA PRO A 19 12.201 2.608 -2.233 1.00 0.74 C ATOM 304 C PRO A 19 12.108 3.963 -2.846 1.00 0.70 C ATOM 305 O PRO A 19 11.656 4.888 -2.172 1.00 0.74 O ATOM 306 CB PRO A 19 13.350 2.538 -1.230 1.00 0.86 C ATOM 307 CG PRO A 19 14.534 1.777 -1.849 1.00 0.95 C ATOM 308 CD PRO A 19 13.741 0.862 -2.795 1.00 0.82 C ATOM 0 HA PRO A 19 11.217 2.448 -1.792 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.660 3.544 -0.947 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.020 2.038 -0.319 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.229 2.431 -2.376 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.114 1.223 -1.111 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.336 0.606 -3.672 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.484 -0.075 -2.300 1.00 0.82 H new ATOM 316 N SER A 20 12.515 4.011 -4.126 1.00 0.70 N ATOM 317 CA SER A 20 12.418 5.235 -4.860 1.00 0.74 C ATOM 318 C SER A 20 11.006 5.417 -5.297 1.00 0.71 C ATOM 319 O SER A 20 10.618 6.538 -5.622 1.00 0.80 O ATOM 320 CB SER A 20 13.341 5.283 -6.089 1.00 0.89 C ATOM 321 OG SER A 20 14.638 5.075 -5.549 1.00 1.45 O ATOM 0 H SER A 20 12.903 3.223 -4.644 1.00 0.70 H new ATOM 0 HA SER A 20 12.738 6.039 -4.197 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.082 4.512 -6.814 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.271 6.241 -6.604 1.00 0.89 H new ATOM 0 HG SER A 20 15.299 5.088 -6.272 1.00 1.45 H new ATOM 327 N ASP A 21 10.220 4.334 -5.440 1.00 0.70 N ATOM 328 CA ASP A 21 8.886 4.397 -5.950 1.00 0.73 C ATOM 329 C ASP A 21 7.962 5.054 -4.984 1.00 0.64 C ATOM 330 O ASP A 21 8.195 5.270 -3.796 1.00 0.66 O ATOM 331 CB ASP A 21 8.426 2.980 -6.333 1.00 0.87 C ATOM 332 CG ASP A 21 9.216 2.237 -7.401 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.662 2.871 -8.394 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.250 0.982 -7.302 1.00 1.69 O ATOM 0 H ASP A 21 10.520 3.391 -5.195 1.00 0.70 H new ATOM 0 HA ASP A 21 8.870 5.018 -6.846 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.432 2.371 -5.429 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.391 3.044 -6.667 1.00 0.87 H new ATOM 339 N THR A 22 6.799 5.460 -5.524 1.00 0.63 N ATOM 340 CA THR A 22 5.785 6.168 -4.806 1.00 0.58 C ATOM 341 C THR A 22 4.730 5.214 -4.362 1.00 0.53 C ATOM 342 O THR A 22 4.621 4.095 -4.859 1.00 0.58 O ATOM 343 CB THR A 22 5.140 7.283 -5.575 1.00 0.63 C ATOM 344 OG1 THR A 22 4.321 6.962 -6.689 1.00 0.70 O ATOM 345 CG2 THR A 22 6.287 8.221 -5.986 1.00 0.75 C ATOM 0 H THR A 22 6.555 5.288 -6.499 1.00 0.63 H new ATOM 0 HA THR A 22 6.292 6.631 -3.959 1.00 0.58 H new ATOM 0 HB THR A 22 4.400 7.727 -4.909 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.766 6.282 -7.237 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.885 9.060 -6.553 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.790 8.594 -5.094 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.000 7.675 -6.603 1.00 0.75 H new ATOM 353 N ILE A 23 3.872 5.649 -3.421 1.00 0.51 N ATOM 354 CA ILE A 23 2.697 4.982 -2.955 1.00 0.48 C ATOM 355 C ILE A 23 1.617 4.861 -3.974 1.00 0.48 C ATOM 356 O ILE A 23 0.920 3.848 -3.952 1.00 0.51 O ATOM 357 CB ILE A 23 2.293 5.611 -1.655 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.500 5.591 -0.700 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.048 5.031 -0.964 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.935 4.193 -0.261 1.00 0.73 C ATOM 0 H ILE A 23 4.014 6.542 -2.949 1.00 0.51 H new ATOM 0 HA ILE A 23 2.922 3.932 -2.768 1.00 0.48 H new ATOM 0 HB ILE A 23 1.987 6.626 -1.909 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.341 6.084 -1.187 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.257 6.177 0.186 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.862 5.571 -0.036 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.185 5.134 -1.622 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.213 3.976 -0.743 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.791 4.272 0.410 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.112 3.702 0.258 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.213 3.607 -1.137 1.00 0.73 H new ATOM 372 N GLU A 24 1.469 5.825 -4.901 1.00 0.50 N ATOM 373 CA GLU A 24 0.763 5.830 -6.144 1.00 0.53 C ATOM 374 C GLU A 24 1.137 4.694 -7.034 1.00 0.50 C ATOM 375 O GLU A 24 0.235 4.034 -7.547 1.00 0.55 O ATOM 376 CB GLU A 24 0.753 7.186 -6.869 1.00 0.64 C ATOM 377 CG GLU A 24 0.019 7.231 -8.210 1.00 0.95 C ATOM 378 CD GLU A 24 0.170 8.516 -9.012 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.201 8.697 -9.713 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.727 9.398 -8.958 1.00 1.56 O ATOM 0 H GLU A 24 1.912 6.731 -4.749 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.277 5.666 -5.864 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.302 7.925 -6.207 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.786 7.494 -7.033 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.371 6.401 -8.822 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.042 7.064 -8.026 1.00 0.95 H new ATOM 387 N ASN A 25 2.398 4.230 -7.065 1.00 0.51 N ATOM 388 CA ASN A 25 2.798 3.103 -7.850 1.00 0.52 C ATOM 389 C ASN A 25 2.486 1.793 -7.212 1.00 0.47 C ATOM 390 O ASN A 25 2.250 0.759 -7.837 1.00 0.53 O ATOM 391 CB ASN A 25 4.323 3.001 -8.012 1.00 0.64 C ATOM 392 CG ASN A 25 4.854 4.151 -8.856 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.535 5.041 -8.352 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.591 4.126 -10.190 1.00 1.57 N ATOM 0 H ASN A 25 3.160 4.648 -6.531 1.00 0.51 H new ATOM 0 HA ASN A 25 2.260 3.272 -8.783 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.799 3.013 -7.032 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.581 2.051 -8.480 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.962 4.857 -10.797 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.023 3.376 -10.584 1.00 1.57 H new ATOM 401 N VAL A 26 2.459 1.810 -5.868 1.00 0.45 N ATOM 402 CA VAL A 26 2.166 0.698 -5.018 1.00 0.44 C ATOM 403 C VAL A 26 0.724 0.417 -5.267 1.00 0.40 C ATOM 404 O VAL A 26 0.357 -0.728 -5.523 1.00 0.44 O ATOM 405 CB VAL A 26 2.355 0.946 -3.551 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.009 -0.206 -2.592 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.816 1.330 -3.257 1.00 0.62 C ATOM 0 H VAL A 26 2.656 2.660 -5.339 1.00 0.45 H new ATOM 0 HA VAL A 26 2.853 -0.116 -5.252 1.00 0.44 H new ATOM 0 HB VAL A 26 1.638 1.743 -3.355 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.192 0.109 -1.565 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.959 -0.473 -2.708 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.631 -1.071 -2.823 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.938 1.507 -2.188 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.475 0.519 -3.568 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.072 2.236 -3.806 1.00 0.62 H new ATOM 417 N LYS A 27 -0.234 1.358 -5.206 1.00 0.40 N ATOM 418 CA LYS A 27 -1.623 1.119 -5.445 1.00 0.41 C ATOM 419 C LYS A 27 -1.914 0.695 -6.844 1.00 0.38 C ATOM 420 O LYS A 27 -2.816 -0.124 -7.019 1.00 0.42 O ATOM 421 CB LYS A 27 -2.417 2.405 -5.157 1.00 0.51 C ATOM 422 CG LYS A 27 -2.461 2.802 -3.680 1.00 0.76 C ATOM 423 CD LYS A 27 -3.191 4.092 -3.298 1.00 0.82 C ATOM 424 CE LYS A 27 -3.045 4.647 -1.880 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.835 5.884 -1.692 1.00 1.11 N ATOM 0 H LYS A 27 -0.030 2.331 -4.979 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.918 0.305 -4.783 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.979 3.224 -5.728 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.438 2.276 -5.517 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.923 1.983 -3.129 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.433 2.884 -3.327 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.864 4.869 -3.989 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.254 3.932 -3.479 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.369 3.895 -1.160 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -1.994 4.852 -1.676 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.595 6.314 -0.776 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.617 6.554 -2.457 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.849 5.654 -1.711 1.00 1.11 H new ATOM 439 N ALA A 28 -1.134 1.087 -7.867 1.00 0.39 N ATOM 440 CA ALA A 28 -1.277 0.649 -9.220 1.00 0.39 C ATOM 441 C ALA A 28 -0.907 -0.775 -9.456 1.00 0.36 C ATOM 442 O ALA A 28 -1.499 -1.445 -10.299 1.00 0.42 O ATOM 443 CB ALA A 28 -0.565 1.615 -10.183 1.00 0.51 C ATOM 0 H ALA A 28 -0.364 1.744 -7.743 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.345 0.677 -9.434 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.686 1.263 -11.207 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.000 2.610 -10.088 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.496 1.657 -9.937 1.00 0.51 H new ATOM 449 N LYS A 29 0.027 -1.340 -8.669 1.00 0.39 N ATOM 450 CA LYS A 29 0.323 -2.738 -8.722 1.00 0.43 C ATOM 451 C LYS A 29 -0.723 -3.611 -8.120 1.00 0.44 C ATOM 452 O LYS A 29 -0.954 -4.734 -8.567 1.00 0.54 O ATOM 453 CB LYS A 29 1.710 -2.974 -8.102 1.00 0.54 C ATOM 454 CG LYS A 29 2.853 -2.352 -8.905 1.00 0.65 C ATOM 455 CD LYS A 29 4.268 -2.468 -8.335 1.00 1.08 C ATOM 456 CE LYS A 29 5.234 -1.816 -9.326 1.00 1.24 C ATOM 457 NZ LYS A 29 6.627 -1.937 -8.840 1.00 1.44 N ATOM 0 H LYS A 29 0.583 -0.821 -7.989 1.00 0.39 H new ATOM 0 HA LYS A 29 0.332 -3.034 -9.771 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.722 -2.564 -7.092 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.881 -4.047 -8.013 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.852 -2.806 -9.896 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.631 -1.293 -9.039 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.329 -1.976 -7.364 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.531 -3.514 -8.179 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.140 -2.291 -10.302 1.00 1.24 H new ATOM 0 HE3 LYS A 29 4.977 -0.765 -9.457 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 7.006 -0.991 -8.634 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.644 -2.513 -7.974 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 7.211 -2.392 -9.570 1.00 1.44 H new ATOM 471 N ILE A 30 -1.472 -3.159 -7.098 1.00 0.41 N ATOM 472 CA ILE A 30 -2.659 -3.795 -6.619 1.00 0.44 C ATOM 473 C ILE A 30 -3.784 -3.789 -7.597 1.00 0.45 C ATOM 474 O ILE A 30 -4.552 -4.741 -7.722 1.00 0.56 O ATOM 475 CB ILE A 30 -3.015 -3.284 -5.255 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.902 -3.596 -4.240 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.363 -3.872 -4.805 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.160 -3.099 -2.819 1.00 1.32 C ATOM 0 H ILE A 30 -1.238 -2.311 -6.582 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.442 -4.857 -6.509 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.114 -2.200 -5.305 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.753 -4.675 -4.209 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.972 -3.156 -4.598 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.612 -3.494 -3.813 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.141 -3.580 -5.510 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.293 -4.959 -4.772 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.318 -3.368 -2.181 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.276 -2.015 -2.828 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -3.070 -3.558 -2.432 1.00 1.32 H new ATOM 490 N GLN A 31 -3.925 -2.691 -8.362 1.00 0.41 N ATOM 491 CA GLN A 31 -4.811 -2.468 -9.462 1.00 0.48 C ATOM 492 C GLN A 31 -4.600 -3.471 -10.544 1.00 0.52 C ATOM 493 O GLN A 31 -5.587 -4.019 -11.034 1.00 0.66 O ATOM 494 CB GLN A 31 -4.822 -1.032 -10.010 1.00 0.52 C ATOM 495 CG GLN A 31 -5.946 -0.868 -11.033 1.00 0.70 C ATOM 496 CD GLN A 31 -5.990 0.549 -11.589 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.770 1.048 -11.926 1.00 1.70 O flip ATOM 498 NE2 GLN A 31 -6.989 1.237 -11.792 1.00 1.43 N flip ATOM 0 H GLN A 31 -3.350 -1.867 -8.186 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.809 -2.607 -9.047 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.958 -0.324 -9.193 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.862 -0.804 -10.473 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.803 -1.576 -11.849 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.902 -1.107 -10.567 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.912 0.880 -11.546 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.894 2.164 -12.206 1.00 1.43 H new ATOM 507 N ASP A 32 -3.315 -3.667 -10.886 1.00 0.50 N ATOM 508 CA ASP A 32 -2.898 -4.783 -11.677 1.00 0.60 C ATOM 509 C ASP A 32 -3.142 -6.161 -11.164 1.00 0.65 C ATOM 510 O ASP A 32 -3.885 -6.893 -11.815 1.00 0.81 O ATOM 511 CB ASP A 32 -1.457 -4.493 -12.125 1.00 0.67 C ATOM 512 CG ASP A 32 -1.067 -5.435 -13.254 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.705 -5.338 -14.336 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.150 -6.295 -13.158 1.00 1.55 O ATOM 0 H ASP A 32 -2.556 -3.044 -10.611 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.576 -4.846 -12.528 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.371 -3.458 -12.457 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.774 -4.616 -11.285 1.00 0.67 H new ATOM 519 N LYS A 33 -2.646 -6.526 -9.969 1.00 0.62 N ATOM 520 CA LYS A 33 -2.736 -7.835 -9.401 1.00 0.73 C ATOM 521 C LYS A 33 -4.105 -8.298 -9.038 1.00 0.69 C ATOM 522 O LYS A 33 -4.734 -9.252 -9.492 1.00 0.83 O ATOM 523 CB LYS A 33 -1.818 -8.061 -8.187 1.00 0.85 C ATOM 524 CG LYS A 33 -0.339 -8.007 -8.576 1.00 1.31 C ATOM 525 CD LYS A 33 0.674 -8.233 -7.453 1.00 1.71 C ATOM 526 CE LYS A 33 2.128 -8.269 -7.927 1.00 2.26 C ATOM 527 NZ LYS A 33 2.420 -9.562 -8.587 1.00 2.62 N ATOM 0 H LYS A 33 -2.153 -5.869 -9.364 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.394 -8.440 -10.240 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.023 -7.304 -7.430 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.041 -9.029 -7.738 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.163 -8.755 -9.349 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.140 -7.033 -9.023 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.563 -7.441 -6.712 1.00 1.71 H new ATOM 0 HD3 LYS A 33 0.442 -9.173 -6.952 1.00 1.71 H new ATOM 0 HE2 LYS A 33 2.312 -7.449 -8.621 1.00 2.26 H new ATOM 0 HE3 LYS A 33 2.798 -8.126 -7.079 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 3.415 -9.581 -8.889 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 2.246 -10.340 -7.919 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.804 -9.675 -9.417 1.00 2.62 H new ATOM 541 N GLU A 34 -4.759 -7.493 -8.182 1.00 0.63 N ATOM 542 CA GLU A 34 -5.994 -7.829 -7.544 1.00 0.67 C ATOM 543 C GLU A 34 -7.210 -7.305 -8.226 1.00 0.69 C ATOM 544 O GLU A 34 -8.239 -7.956 -8.400 1.00 0.95 O ATOM 545 CB GLU A 34 -5.980 -7.416 -6.062 1.00 0.73 C ATOM 546 CG GLU A 34 -4.718 -7.955 -5.386 1.00 0.83 C ATOM 547 CD GLU A 34 -4.614 -9.468 -5.248 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.428 -10.165 -4.584 1.00 1.48 O ATOM 549 OE2 GLU A 34 -3.672 -10.086 -5.810 1.00 1.37 O ATOM 0 H GLU A 34 -4.413 -6.569 -7.924 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.065 -8.914 -7.619 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.013 -6.330 -5.977 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.866 -7.802 -5.559 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -3.853 -7.604 -5.949 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.650 -7.516 -4.390 1.00 0.83 H new ATOM 556 N GLY A 35 -7.135 -6.024 -8.630 1.00 0.63 N ATOM 557 CA GLY A 35 -8.185 -5.388 -9.363 1.00 0.68 C ATOM 558 C GLY A 35 -8.870 -4.299 -8.611 1.00 0.76 C ATOM 559 O GLY A 35 -10.049 -4.078 -8.882 1.00 1.12 O ATOM 0 H GLY A 35 -6.333 -5.421 -8.445 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.774 -4.977 -10.285 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.922 -6.138 -9.649 1.00 0.68 H new ATOM 563 N ILE A 36 -8.153 -3.578 -7.730 1.00 0.70 N ATOM 564 CA ILE A 36 -8.860 -2.628 -6.929 1.00 0.76 C ATOM 565 C ILE A 36 -8.404 -1.336 -7.514 1.00 0.71 C ATOM 566 O ILE A 36 -7.240 -1.250 -7.901 1.00 0.73 O ATOM 567 CB ILE A 36 -8.530 -2.742 -5.471 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.555 -4.197 -4.974 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.462 -1.916 -4.568 1.00 1.55 C ATOM 570 CD1 ILE A 36 -9.932 -4.849 -5.090 1.00 1.16 C ATOM 0 H ILE A 36 -7.147 -3.643 -7.576 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.942 -2.762 -6.950 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.519 -2.342 -5.396 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -7.834 -4.782 -5.545 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.234 -4.224 -3.933 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.167 -2.044 -3.527 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.391 -0.862 -4.838 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.490 -2.255 -4.698 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.881 -5.874 -4.723 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -10.652 -4.286 -4.496 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -10.246 -4.853 -6.134 1.00 1.16 H new ATOM 582 N PRO A 37 -9.235 -0.339 -7.601 1.00 0.75 N ATOM 583 CA PRO A 37 -8.752 0.932 -8.056 1.00 0.79 C ATOM 584 C PRO A 37 -7.905 1.696 -7.098 1.00 0.75 C ATOM 585 O PRO A 37 -8.156 1.582 -5.899 1.00 0.75 O ATOM 586 CB PRO A 37 -10.032 1.757 -8.165 1.00 0.95 C ATOM 587 CG PRO A 37 -11.104 0.737 -8.581 1.00 1.02 C ATOM 588 CD PRO A 37 -10.684 -0.440 -7.687 1.00 0.85 C ATOM 0 HA PRO A 37 -8.145 0.765 -8.946 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.281 2.232 -7.216 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.931 2.553 -8.903 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.116 1.083 -8.372 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.063 0.494 -9.643 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.145 -0.373 -6.702 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.990 -1.393 -8.118 1.00 0.85 H new ATOM 596 N PRO A 38 -7.038 2.565 -7.527 1.00 0.81 N ATOM 597 CA PRO A 38 -6.129 3.206 -6.622 1.00 0.85 C ATOM 598 C PRO A 38 -6.775 4.306 -5.854 1.00 0.89 C ATOM 599 O PRO A 38 -6.454 4.504 -4.683 1.00 0.99 O ATOM 600 CB PRO A 38 -4.990 3.785 -7.459 1.00 1.01 C ATOM 601 CG PRO A 38 -5.583 3.763 -8.877 1.00 1.25 C ATOM 602 CD PRO A 38 -6.563 2.580 -8.903 1.00 0.98 C ATOM 0 HA PRO A 38 -5.777 2.473 -5.897 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.726 4.795 -7.144 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.085 3.182 -7.387 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.094 4.699 -9.102 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.801 3.639 -9.626 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.374 2.735 -9.615 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.072 1.646 -9.177 1.00 0.98 H new ATOM 610 N ASP A 39 -7.810 4.980 -6.387 1.00 0.96 N ATOM 611 CA ASP A 39 -8.611 5.965 -5.729 1.00 1.11 C ATOM 612 C ASP A 39 -9.309 5.448 -4.519 1.00 1.00 C ATOM 613 O ASP A 39 -9.437 6.088 -3.476 1.00 1.14 O ATOM 614 CB ASP A 39 -9.718 6.355 -6.724 1.00 1.39 C ATOM 615 CG ASP A 39 -10.427 7.663 -6.405 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.745 8.681 -6.701 1.00 2.25 O ATOM 617 OD2 ASP A 39 -11.548 7.709 -5.831 1.00 2.23 O ATOM 0 H ASP A 39 -8.108 4.824 -7.350 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.956 6.781 -5.422 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.283 6.427 -7.721 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.458 5.555 -6.756 1.00 1.39 H new ATOM 622 N GLN A 40 -9.760 4.181 -4.505 1.00 0.87 N ATOM 623 CA GLN A 40 -10.433 3.550 -3.412 1.00 0.84 C ATOM 624 C GLN A 40 -9.465 3.064 -2.390 1.00 0.67 C ATOM 625 O GLN A 40 -9.772 3.113 -1.200 1.00 0.80 O ATOM 626 CB GLN A 40 -11.382 2.464 -3.943 1.00 0.95 C ATOM 627 CG GLN A 40 -12.236 1.763 -2.884 1.00 1.32 C ATOM 628 CD GLN A 40 -13.131 0.652 -3.413 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.876 0.146 -4.505 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.196 0.258 -2.666 1.00 2.02 N ATOM 0 H GLN A 40 -9.648 3.560 -5.306 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.053 4.279 -2.890 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -12.046 2.915 -4.681 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.790 1.712 -4.464 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -11.576 1.346 -2.124 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.860 2.508 -2.390 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.378 0.699 -1.765 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.813 -0.479 -3.007 1.00 2.02 H new ATOM 639 N GLN A 41 -8.267 2.616 -2.804 1.00 0.56 N ATOM 640 CA GLN A 41 -7.359 2.062 -1.847 1.00 0.51 C ATOM 641 C GLN A 41 -6.728 3.117 -1.006 1.00 0.49 C ATOM 642 O GLN A 41 -6.261 4.087 -1.603 1.00 0.65 O ATOM 643 CB GLN A 41 -6.169 1.503 -2.644 1.00 0.67 C ATOM 644 CG GLN A 41 -6.474 0.226 -3.432 1.00 0.69 C ATOM 645 CD GLN A 41 -5.235 -0.109 -4.249 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.110 -0.197 -3.762 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.347 -0.267 -5.596 1.00 0.61 N ATOM 0 H GLN A 41 -7.933 2.634 -3.768 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.910 1.346 -1.238 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.822 2.268 -3.338 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.349 1.302 -1.955 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.721 -0.593 -2.756 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.336 0.373 -4.083 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.262 -0.202 -6.043 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.516 -0.450 -6.159 1.00 0.61 H new ATOM 656 N ARG A 42 -6.688 3.022 0.334 1.00 0.47 N ATOM 657 CA ARG A 42 -5.837 3.784 1.194 1.00 0.55 C ATOM 658 C ARG A 42 -4.869 2.901 1.904 1.00 0.46 C ATOM 659 O ARG A 42 -5.220 1.911 2.544 1.00 0.52 O ATOM 660 CB ARG A 42 -6.623 4.775 2.069 1.00 0.73 C ATOM 661 CG ARG A 42 -7.367 5.824 1.241 1.00 1.04 C ATOM 662 CD ARG A 42 -8.808 5.399 0.953 1.00 1.28 C ATOM 663 NE ARG A 42 -9.732 5.889 2.015 1.00 1.69 N ATOM 664 CZ ARG A 42 -10.414 7.069 1.949 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.185 8.068 1.047 1.00 2.34 N ATOM 666 NH2 ARG A 42 -11.309 7.329 2.946 1.00 2.78 N ATOM 0 H ARG A 42 -7.286 2.374 0.848 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.213 4.441 0.588 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.338 4.226 2.682 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.937 5.276 2.752 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.368 6.775 1.774 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.840 5.986 0.300 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.120 5.791 -0.015 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.865 4.312 0.890 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.863 5.306 2.842 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.451 7.964 0.346 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.748 8.918 1.074 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -11.445 6.654 3.698 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.842 8.199 2.939 1.00 2.78 H new ATOM 680 N LEU A 43 -3.558 3.183 1.793 1.00 0.46 N ATOM 681 CA LEU A 43 -2.501 2.452 2.420 1.00 0.42 C ATOM 682 C LEU A 43 -2.035 3.149 3.652 1.00 0.43 C ATOM 683 O LEU A 43 -1.832 4.361 3.691 1.00 0.55 O ATOM 684 CB LEU A 43 -1.307 2.257 1.470 1.00 0.55 C ATOM 685 CG LEU A 43 -1.446 1.147 0.415 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.578 1.400 -0.828 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.158 -0.198 1.105 1.00 1.12 C ATOM 0 H LEU A 43 -3.218 3.965 1.234 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.903 1.473 2.683 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.125 3.199 0.953 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.423 2.048 2.072 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.463 1.132 0.022 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.715 0.586 -1.539 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.873 2.341 -1.292 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.471 1.453 -0.535 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.249 -1.006 0.379 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.147 -0.189 1.512 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -1.873 -0.353 1.913 1.00 1.12 H new ATOM 699 N ILE A 44 -1.994 2.427 4.786 1.00 0.42 N ATOM 700 CA ILE A 44 -1.614 2.887 6.085 1.00 0.46 C ATOM 701 C ILE A 44 -0.421 2.113 6.532 1.00 0.42 C ATOM 702 O ILE A 44 -0.318 0.896 6.382 1.00 0.53 O ATOM 703 CB ILE A 44 -2.669 2.540 7.093 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.050 2.990 6.589 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.254 3.077 8.474 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.163 2.486 7.506 1.00 1.27 C ATOM 0 H ILE A 44 -2.248 1.439 4.792 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.445 3.962 6.022 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.761 1.461 7.220 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.084 4.078 6.536 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.211 2.616 5.578 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.020 2.825 9.207 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.307 2.627 8.770 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.141 4.160 8.424 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.128 2.820 7.124 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.143 1.397 7.538 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.014 2.881 8.511 1.00 1.27 H new ATOM 718 N PHE A 45 0.585 2.827 7.069 1.00 0.42 N ATOM 719 CA PHE A 45 1.654 2.147 7.731 1.00 0.46 C ATOM 720 C PHE A 45 1.761 2.821 9.057 1.00 0.68 C ATOM 721 O PHE A 45 1.834 4.046 9.144 1.00 1.50 O ATOM 722 CB PHE A 45 3.017 2.394 7.065 1.00 0.56 C ATOM 723 CG PHE A 45 4.131 1.619 7.681 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.081 0.251 7.807 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.222 2.283 8.190 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.122 -0.434 8.389 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.235 1.645 8.865 1.00 1.33 C ATOM 728 CZ PHE A 45 6.063 0.297 9.075 1.00 1.02 C ATOM 0 H PHE A 45 0.659 3.844 7.047 1.00 0.42 H new ATOM 0 HA PHE A 45 1.447 1.077 7.738 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.948 2.137 6.008 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.251 3.457 7.120 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.218 -0.290 7.446 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.286 3.352 8.053 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.198 -1.508 8.310 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.113 2.171 9.210 1.00 1.33 H new ATOM 0 HZ PHE A 45 6.686 -0.203 9.801 1.00 1.02 H new ATOM 738 N ALA A 46 1.948 2.026 10.125 1.00 0.81 N ATOM 739 CA ALA A 46 1.995 2.473 11.483 1.00 0.96 C ATOM 740 C ALA A 46 1.081 3.572 11.901 1.00 0.97 C ATOM 741 O ALA A 46 1.463 4.558 12.528 1.00 1.21 O ATOM 742 CB ALA A 46 3.429 2.807 11.929 1.00 1.20 C ATOM 0 H ALA A 46 2.073 1.018 10.036 1.00 0.81 H new ATOM 0 HA ALA A 46 1.605 1.596 12.000 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.419 3.142 12.966 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.054 1.918 11.841 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.832 3.598 11.296 1.00 1.20 H new ATOM 748 N GLY A 47 -0.157 3.504 11.379 1.00 0.99 N ATOM 749 CA GLY A 47 -1.185 4.472 11.607 1.00 1.10 C ATOM 750 C GLY A 47 -1.262 5.691 10.754 1.00 1.03 C ATOM 751 O GLY A 47 -2.223 6.454 10.841 1.00 1.30 O ATOM 0 H GLY A 47 -0.454 2.741 10.771 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -2.141 3.956 11.522 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -1.093 4.805 12.641 1.00 1.10 H new ATOM 755 N LYS A 48 -0.183 6.055 10.037 1.00 0.98 N ATOM 756 CA LYS A 48 -0.141 7.147 9.115 1.00 1.05 C ATOM 757 C LYS A 48 -0.724 6.719 7.812 1.00 0.84 C ATOM 758 O LYS A 48 -0.306 5.670 7.325 1.00 0.81 O ATOM 759 CB LYS A 48 1.301 7.595 8.826 1.00 1.42 C ATOM 760 CG LYS A 48 2.060 8.007 10.090 1.00 1.61 C ATOM 761 CD LYS A 48 3.362 8.780 9.873 1.00 1.87 C ATOM 762 CE LYS A 48 4.128 9.299 11.092 1.00 2.22 C ATOM 763 NZ LYS A 48 5.491 9.838 10.882 1.00 2.55 N ATOM 0 H LYS A 48 0.707 5.561 10.105 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.700 7.967 9.566 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.837 6.783 8.335 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.283 8.433 8.129 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.398 8.617 10.704 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.287 7.107 10.662 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.037 8.136 9.310 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.135 9.636 9.238 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.527 10.082 11.554 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.199 8.484 11.813 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.885 10.151 11.792 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.099 9.097 10.478 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.448 10.645 10.228 1.00 2.55 H new ATOM 777 N GLN A 49 -1.599 7.563 7.237 1.00 0.84 N ATOM 778 CA GLN A 49 -2.238 7.318 5.982 1.00 0.80 C ATOM 779 C GLN A 49 -1.432 7.950 4.900 1.00 0.72 C ATOM 780 O GLN A 49 -1.268 9.166 4.799 1.00 0.83 O ATOM 781 CB GLN A 49 -3.676 7.836 5.815 1.00 1.03 C ATOM 782 CG GLN A 49 -4.545 7.087 6.827 1.00 1.67 C ATOM 783 CD GLN A 49 -5.970 7.607 6.938 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.952 6.986 6.535 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.117 8.872 7.418 1.00 2.48 N ATOM 0 H GLN A 49 -1.872 8.449 7.662 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.299 6.231 5.932 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.721 8.911 5.990 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.032 7.663 4.799 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.576 6.033 6.551 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.072 7.146 7.807 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.303 9.388 7.753 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.041 9.304 7.443 1.00 2.48 H new ATOM 794 N LEU A 50 -0.785 7.013 4.184 1.00 0.69 N ATOM 795 CA LEU A 50 0.234 7.394 3.256 1.00 0.66 C ATOM 796 C LEU A 50 -0.443 8.164 2.175 1.00 0.72 C ATOM 797 O LEU A 50 -1.493 7.744 1.690 1.00 0.90 O ATOM 798 CB LEU A 50 0.973 6.173 2.682 1.00 0.65 C ATOM 799 CG LEU A 50 1.368 5.065 3.672 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.153 3.961 2.943 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.173 5.591 4.873 1.00 0.74 C ATOM 0 H LEU A 50 -0.962 6.010 4.245 1.00 0.69 H new ATOM 0 HA LEU A 50 0.994 7.996 3.754 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.344 5.729 1.910 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.879 6.526 2.190 1.00 0.65 H new ATOM 0 HG LEU A 50 0.442 4.654 4.074 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.428 3.181 3.653 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.533 3.533 2.156 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.055 4.386 2.503 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.422 4.762 5.535 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.091 6.060 4.518 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.577 6.324 5.417 1.00 0.74 H new ATOM 813 N GLU A 51 0.191 9.275 1.763 1.00 0.70 N ATOM 814 CA GLU A 51 -0.265 10.055 0.654 1.00 0.76 C ATOM 815 C GLU A 51 0.255 9.473 -0.614 1.00 0.77 C ATOM 816 O GLU A 51 1.215 8.712 -0.712 1.00 1.23 O ATOM 817 CB GLU A 51 0.241 11.507 0.687 1.00 0.88 C ATOM 818 CG GLU A 51 0.051 12.246 2.013 1.00 1.35 C ATOM 819 CD GLU A 51 0.616 13.653 2.141 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.084 14.497 1.374 1.00 1.89 O ATOM 821 OE2 GLU A 51 1.558 13.900 2.942 1.00 1.94 O ATOM 0 H GLU A 51 1.034 9.639 2.207 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.353 10.046 0.714 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.303 11.508 0.441 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.269 12.068 -0.097 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.019 12.298 2.215 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.495 11.636 2.800 1.00 1.35 H new ATOM 828 N ASP A 52 -0.374 9.792 -1.759 1.00 0.66 N ATOM 829 CA ASP A 52 -0.095 9.075 -2.965 1.00 0.65 C ATOM 830 C ASP A 52 1.256 9.343 -3.533 1.00 0.60 C ATOM 831 O ASP A 52 2.083 8.479 -3.819 1.00 0.62 O ATOM 832 CB ASP A 52 -1.277 9.245 -3.935 1.00 0.81 C ATOM 833 CG ASP A 52 -2.577 8.594 -3.486 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.644 7.343 -3.627 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.559 9.285 -3.109 1.00 1.56 O ATOM 0 H ASP A 52 -1.066 10.535 -1.851 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.019 8.012 -2.738 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.454 10.310 -4.084 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.996 8.830 -4.903 1.00 0.81 H new ATOM 840 N GLY A 53 1.501 10.644 -3.765 1.00 0.68 N ATOM 841 CA GLY A 53 2.719 11.201 -4.270 1.00 0.73 C ATOM 842 C GLY A 53 3.714 11.360 -3.173 1.00 0.72 C ATOM 843 O GLY A 53 4.368 12.400 -3.139 1.00 0.97 O ATOM 0 H GLY A 53 0.796 11.359 -3.587 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.126 10.555 -5.048 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.520 12.168 -4.731 1.00 0.73 H new ATOM 847 N ARG A 54 3.957 10.316 -2.359 1.00 0.64 N ATOM 848 CA ARG A 54 5.130 10.353 -1.543 1.00 0.63 C ATOM 849 C ARG A 54 5.886 9.110 -1.864 1.00 0.59 C ATOM 850 O ARG A 54 5.270 8.125 -2.269 1.00 0.62 O ATOM 851 CB ARG A 54 4.780 10.535 -0.056 1.00 0.69 C ATOM 852 CG ARG A 54 4.542 12.004 0.296 1.00 0.82 C ATOM 853 CD ARG A 54 4.426 12.104 1.819 1.00 1.18 C ATOM 854 NE ARG A 54 4.071 13.472 2.291 1.00 1.50 N ATOM 855 CZ ARG A 54 4.841 14.328 3.024 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.164 14.093 3.262 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.270 15.549 3.240 1.00 2.49 N ATOM 0 H ARG A 54 3.373 9.485 -2.267 1.00 0.64 H new ATOM 0 HA ARG A 54 5.760 11.217 -1.753 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.888 9.955 0.181 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.589 10.140 0.559 1.00 0.69 H new ATOM 0 HG2 ARG A 54 5.363 12.622 -0.067 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.633 12.369 -0.182 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.671 11.399 2.167 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.372 11.805 2.270 1.00 1.18 H new ATOM 0 HE ARG A 54 3.143 13.809 2.036 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.609 13.255 2.887 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.708 14.755 3.814 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.344 15.753 2.863 1.00 2.49 H new ATOM 0 HH22 ARG A 54 4.769 16.257 3.778 1.00 2.49 H new ATOM 871 N THR A 55 7.204 9.044 -1.603 1.00 0.63 N ATOM 872 CA THR A 55 7.964 7.846 -1.791 1.00 0.61 C ATOM 873 C THR A 55 8.018 6.942 -0.607 1.00 0.59 C ATOM 874 O THR A 55 7.596 7.280 0.497 1.00 0.64 O ATOM 875 CB THR A 55 9.357 7.990 -2.325 1.00 0.68 C ATOM 876 OG1 THR A 55 10.284 8.521 -1.389 1.00 0.75 O ATOM 877 CG2 THR A 55 9.418 8.941 -3.534 1.00 0.76 C ATOM 0 H THR A 55 7.750 9.833 -1.257 1.00 0.63 H new ATOM 0 HA THR A 55 7.362 7.394 -2.579 1.00 0.61 H new ATOM 0 HB THR A 55 9.628 6.967 -2.588 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.169 8.585 -1.805 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.446 9.015 -3.887 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.786 8.554 -4.334 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.064 9.929 -3.238 1.00 0.76 H new ATOM 885 N LEU A 56 8.398 5.662 -0.767 1.00 0.58 N ATOM 886 CA LEU A 56 8.540 4.654 0.237 1.00 0.59 C ATOM 887 C LEU A 56 9.677 5.095 1.094 1.00 0.64 C ATOM 888 O LEU A 56 9.665 4.910 2.311 1.00 0.70 O ATOM 889 CB LEU A 56 8.864 3.259 -0.325 1.00 0.60 C ATOM 890 CG LEU A 56 7.612 2.609 -0.937 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.098 1.638 -2.026 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.745 1.785 0.030 1.00 1.03 C ATOM 0 H LEU A 56 8.628 5.300 -1.692 1.00 0.58 H new ATOM 0 HA LEU A 56 7.595 4.552 0.770 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.644 3.340 -1.082 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.256 2.625 0.470 1.00 0.60 H new ATOM 0 HG LEU A 56 6.987 3.430 -1.288 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.240 1.152 -2.489 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.655 2.190 -2.783 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.744 0.883 -1.578 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.891 1.374 -0.508 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.338 0.971 0.446 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.391 2.426 0.838 1.00 1.03 H new ATOM 904 N SER A 57 10.715 5.729 0.523 1.00 0.68 N ATOM 905 CA SER A 57 11.824 6.343 1.185 1.00 0.75 C ATOM 906 C SER A 57 11.549 7.428 2.169 1.00 0.76 C ATOM 907 O SER A 57 12.120 7.496 3.256 1.00 0.84 O ATOM 908 CB SER A 57 12.951 6.746 0.221 1.00 0.84 C ATOM 909 OG SER A 57 14.076 7.289 0.896 1.00 1.19 O ATOM 0 H SER A 57 10.783 5.819 -0.491 1.00 0.68 H new ATOM 0 HA SER A 57 12.157 5.519 1.816 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.262 5.874 -0.354 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.571 7.478 -0.492 1.00 0.84 H new ATOM 0 HG SER A 57 14.766 7.528 0.242 1.00 1.19 H new ATOM 915 N ASP A 58 10.493 8.194 1.841 1.00 0.75 N ATOM 916 CA ASP A 58 10.057 9.298 2.641 1.00 0.78 C ATOM 917 C ASP A 58 9.356 8.807 3.861 1.00 0.77 C ATOM 918 O ASP A 58 9.536 9.387 4.931 1.00 0.86 O ATOM 919 CB ASP A 58 9.106 10.157 1.790 1.00 0.83 C ATOM 920 CG ASP A 58 8.932 11.554 2.367 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.922 12.307 2.570 1.00 1.90 O ATOM 922 OD2 ASP A 58 7.754 11.881 2.674 1.00 1.86 O ATOM 0 H ASP A 58 9.930 8.044 1.004 1.00 0.75 H new ATOM 0 HA ASP A 58 10.914 9.891 2.962 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.494 10.230 0.774 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.134 9.667 1.726 1.00 0.83 H new ATOM 927 N TYR A 59 8.561 7.723 3.804 1.00 0.72 N ATOM 928 CA TYR A 59 8.013 7.158 4.997 1.00 0.73 C ATOM 929 C TYR A 59 8.960 6.282 5.744 1.00 0.76 C ATOM 930 O TYR A 59 8.579 5.728 6.775 1.00 0.89 O ATOM 931 CB TYR A 59 6.763 6.329 4.657 1.00 0.73 C ATOM 932 CG TYR A 59 5.672 7.311 4.398 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.296 8.218 5.362 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.025 7.332 3.185 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.186 9.006 5.175 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.974 8.189 2.955 1.00 0.70 C ATOM 937 CZ TYR A 59 3.567 9.049 3.947 1.00 0.74 C ATOM 938 OH TYR A 59 2.409 9.844 3.818 1.00 0.86 O ATOM 0 H TYR A 59 8.300 7.243 2.943 1.00 0.72 H new ATOM 0 HA TYR A 59 7.774 8.005 5.640 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.938 5.701 3.783 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.501 5.664 5.480 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.875 8.311 6.269 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.347 6.664 2.400 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.798 9.593 5.994 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.471 8.186 1.999 1.00 0.70 H new ATOM 0 HH TYR A 59 2.627 10.776 4.027 1.00 0.86 H new ATOM 948 N ASN A 60 10.223 6.215 5.287 1.00 0.74 N ATOM 949 CA ASN A 60 11.277 5.440 5.863 1.00 0.79 C ATOM 950 C ASN A 60 11.004 3.974 5.839 1.00 0.75 C ATOM 951 O ASN A 60 11.467 3.216 6.689 1.00 0.86 O ATOM 952 CB ASN A 60 11.783 5.963 7.218 1.00 0.95 C ATOM 953 CG ASN A 60 12.501 7.305 7.239 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.729 7.371 7.274 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.696 8.388 7.069 1.00 1.83 N ATOM 0 H ASN A 60 10.526 6.735 4.464 1.00 0.74 H new ATOM 0 HA ASN A 60 12.128 5.585 5.198 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.928 6.030 7.891 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.458 5.216 7.634 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.105 9.316 6.962 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.683 8.272 7.048 1.00 1.83 H new ATOM 962 N ILE A 61 10.268 3.507 4.815 1.00 0.67 N ATOM 963 CA ILE A 61 9.902 2.138 4.615 1.00 0.65 C ATOM 964 C ILE A 61 11.014 1.334 4.036 1.00 0.66 C ATOM 965 O ILE A 61 11.507 1.576 2.935 1.00 0.75 O ATOM 966 CB ILE A 61 8.644 2.134 3.798 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.495 2.817 4.558 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.351 0.665 3.453 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.277 3.150 3.698 1.00 0.82 C ATOM 0 H ILE A 61 9.907 4.120 4.084 1.00 0.67 H new ATOM 0 HA ILE A 61 9.706 1.642 5.566 1.00 0.65 H new ATOM 0 HB ILE A 61 8.756 2.708 2.878 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.180 2.168 5.375 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.869 3.737 5.007 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.441 0.606 2.856 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.185 0.251 2.886 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.219 0.095 4.372 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.516 3.629 4.315 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.572 3.826 2.896 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.872 2.233 3.270 1.00 0.82 H new ATOM 981 N GLN A 62 11.314 0.300 4.842 1.00 0.67 N ATOM 982 CA GLN A 62 12.386 -0.591 4.520 1.00 0.70 C ATOM 983 C GLN A 62 11.977 -1.837 3.814 1.00 0.62 C ATOM 984 O GLN A 62 10.795 -2.091 3.590 1.00 0.64 O ATOM 985 CB GLN A 62 13.190 -0.979 5.773 1.00 0.85 C ATOM 986 CG GLN A 62 13.739 0.311 6.384 1.00 1.27 C ATOM 987 CD GLN A 62 14.304 -0.012 7.759 1.00 1.57 C ATOM 988 OE1 GLN A 62 13.657 -0.210 8.786 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.656 -0.153 7.819 1.00 2.16 N ATOM 0 H GLN A 62 10.821 0.082 5.708 1.00 0.67 H new ATOM 0 HA GLN A 62 13.001 -0.019 3.826 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.556 -1.503 6.488 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.003 -1.656 5.512 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.514 0.733 5.745 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.950 1.059 6.464 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.223 0.004 6.985 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.103 -0.416 8.697 1.00 2.16 H new ATOM 998 N LYS A 63 12.999 -2.640 3.464 1.00 0.64 N ATOM 999 CA LYS A 63 12.856 -3.963 2.942 1.00 0.62 C ATOM 1000 C LYS A 63 12.046 -4.901 3.769 1.00 0.59 C ATOM 1001 O LYS A 63 12.270 -5.112 4.959 1.00 0.66 O ATOM 1002 CB LYS A 63 14.258 -4.517 2.638 1.00 0.74 C ATOM 1003 CG LYS A 63 14.356 -5.955 2.125 1.00 0.89 C ATOM 1004 CD LYS A 63 15.802 -6.276 1.738 1.00 1.11 C ATOM 1005 CE LYS A 63 15.908 -7.506 0.835 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.291 -8.030 0.769 1.00 2.12 N ATOM 0 H LYS A 63 13.973 -2.351 3.550 1.00 0.64 H new ATOM 0 HA LYS A 63 12.265 -3.882 2.030 1.00 0.62 H new ATOM 0 HB2 LYS A 63 14.724 -3.865 1.900 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.853 -4.444 3.549 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.014 -6.648 2.894 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.702 -6.088 1.263 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.237 -5.417 1.228 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.388 -6.441 2.642 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.243 -8.286 1.205 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.570 -7.249 -0.169 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.317 -8.863 0.147 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.923 -7.295 0.391 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.606 -8.300 1.723 1.00 2.12 H new ATOM 1020 N GLU A 64 11.082 -5.600 3.142 1.00 0.57 N ATOM 1021 CA GLU A 64 10.185 -6.512 3.779 1.00 0.58 C ATOM 1022 C GLU A 64 9.270 -5.932 4.803 1.00 0.56 C ATOM 1023 O GLU A 64 9.198 -6.394 5.941 1.00 0.70 O ATOM 1024 CB GLU A 64 10.834 -7.847 4.177 1.00 0.72 C ATOM 1025 CG GLU A 64 11.307 -8.609 2.936 1.00 0.96 C ATOM 1026 CD GLU A 64 11.870 -9.967 3.329 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.541 -10.134 4.382 1.00 1.69 O ATOM 1028 OE2 GLU A 64 11.392 -10.953 2.707 1.00 1.71 O ATOM 0 H GLU A 64 10.921 -5.524 2.138 1.00 0.57 H new ATOM 0 HA GLU A 64 9.488 -6.765 2.980 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.679 -7.663 4.841 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.119 -8.454 4.732 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.476 -8.740 2.243 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.069 -8.030 2.414 1.00 0.96 H new ATOM 1035 N SER A 65 8.478 -4.905 4.446 1.00 0.51 N ATOM 1036 CA SER A 65 7.654 -4.239 5.406 1.00 0.51 C ATOM 1037 C SER A 65 6.237 -4.670 5.236 1.00 0.43 C ATOM 1038 O SER A 65 5.721 -5.000 4.170 1.00 0.50 O ATOM 1039 CB SER A 65 7.651 -2.705 5.300 1.00 0.65 C ATOM 1040 OG SER A 65 8.936 -2.290 5.743 1.00 1.04 O ATOM 0 H SER A 65 8.408 -4.537 3.497 1.00 0.51 H new ATOM 0 HA SER A 65 8.079 -4.513 6.372 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.467 -2.383 4.275 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.864 -2.271 5.917 1.00 0.65 H new ATOM 0 HG SER A 65 9.540 -2.220 4.975 1.00 1.04 H new ATOM 1046 N THR A 66 5.461 -4.643 6.333 1.00 0.45 N ATOM 1047 CA THR A 66 4.071 -4.972 6.392 1.00 0.45 C ATOM 1048 C THR A 66 3.358 -3.666 6.457 1.00 0.43 C ATOM 1049 O THR A 66 3.503 -2.961 7.455 1.00 0.58 O ATOM 1050 CB THR A 66 3.609 -5.883 7.491 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.210 -7.170 7.459 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.098 -6.150 7.390 1.00 0.78 C ATOM 0 H THR A 66 5.832 -4.372 7.243 1.00 0.45 H new ATOM 0 HA THR A 66 3.848 -5.572 5.510 1.00 0.45 H new ATOM 0 HB THR A 66 3.889 -5.358 8.404 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.867 -7.710 8.201 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.791 -6.813 8.199 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.556 -5.208 7.468 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.875 -6.619 6.432 1.00 0.78 H new ATOM 1060 N LEU A 67 2.597 -3.354 5.393 1.00 0.38 N ATOM 1061 CA LEU A 67 1.769 -2.190 5.354 1.00 0.38 C ATOM 1062 C LEU A 67 0.365 -2.687 5.407 1.00 0.37 C ATOM 1063 O LEU A 67 0.056 -3.860 5.199 1.00 0.50 O ATOM 1064 CB LEU A 67 1.817 -1.331 4.079 1.00 0.46 C ATOM 1065 CG LEU A 67 3.236 -0.981 3.599 1.00 0.65 C ATOM 1066 CD1 LEU A 67 3.291 -0.233 2.256 1.00 1.40 C ATOM 1067 CD2 LEU A 67 4.082 -0.104 4.538 1.00 1.31 C ATOM 0 H LEU A 67 2.556 -3.920 4.545 1.00 0.38 H new ATOM 0 HA LEU A 67 2.123 -1.561 6.171 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.297 -1.860 3.280 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.269 -0.406 4.258 1.00 0.46 H new ATOM 0 HG LEU A 67 3.646 -1.989 3.539 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.329 -0.028 1.996 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.837 -0.847 1.478 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.745 0.707 2.340 1.00 1.40 H new ATOM 0 HD21 LEU A 67 5.059 0.072 4.089 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.578 0.850 4.697 1.00 1.31 H new ATOM 0 HD23 LEU A 67 4.208 -0.612 5.494 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.591 -1.781 5.679 1.00 0.35 N ATOM 1080 CA HIS A 68 -1.967 -2.105 5.894 1.00 0.37 C ATOM 1081 C HIS A 68 -2.862 -1.359 4.965 1.00 0.35 C ATOM 1082 O HIS A 68 -2.817 -0.139 4.816 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.445 -1.820 7.327 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.870 -2.713 8.387 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.531 -2.639 8.717 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.344 -3.852 8.958 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.347 -3.663 9.594 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.388 -4.458 9.748 1.00 1.51 N ATOM 0 H HIS A 68 -0.397 -0.782 5.752 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.027 -3.177 5.708 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.201 -0.787 7.575 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.531 -1.906 7.353 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.343 -4.235 8.812 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.582 -3.813 10.124 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.467 -5.306 10.309 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.700 -2.141 4.263 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.612 -1.702 3.255 1.00 0.38 C ATOM 1098 C LEU A 69 -6.019 -1.700 3.746 1.00 0.41 C ATOM 1099 O LEU A 69 -6.399 -2.618 4.472 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.472 -2.515 1.956 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.433 -2.183 0.802 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.033 -0.830 0.191 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.365 -3.196 -0.353 1.00 1.14 C ATOM 0 H LEU A 69 -3.742 -3.149 4.411 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.347 -0.671 3.019 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.453 -2.392 1.590 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.596 -3.569 2.204 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.435 -2.189 1.231 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.709 -0.587 -0.628 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.093 -0.054 0.954 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.012 -0.889 -0.187 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.067 -2.905 -1.134 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.355 -3.215 -0.761 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.625 -4.188 0.017 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.734 -0.603 3.440 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.120 -0.396 3.728 1.00 0.56 C ATOM 1117 C VAL A 70 -8.683 0.220 2.493 1.00 0.55 C ATOM 1118 O VAL A 70 -8.034 0.837 1.651 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.472 0.484 4.890 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -8.086 -0.149 6.237 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.916 1.917 4.840 1.00 0.97 C ATOM 0 H VAL A 70 -6.315 0.193 2.959 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.524 -1.366 4.017 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.555 0.569 4.802 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.361 0.526 7.048 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.613 -1.096 6.358 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -7.011 -0.326 6.261 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -8.233 2.461 5.729 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.827 1.884 4.804 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -8.293 2.423 3.951 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.013 0.120 2.314 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.712 0.601 1.163 1.00 0.84 C ATOM 1133 C LEU A 71 -11.765 1.624 1.423 1.00 0.85 C ATOM 1134 O LEU A 71 -12.150 1.730 2.586 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.292 -0.566 0.349 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.430 -1.797 0.016 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.055 -2.864 -0.899 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.147 -1.418 -0.741 1.00 2.78 C ATOM 0 H LEU A 71 -10.627 -0.315 3.002 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.950 1.126 0.587 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.171 -0.925 0.885 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.642 -0.154 -0.598 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.279 -2.202 1.017 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.343 -3.675 -1.052 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.959 -3.258 -0.434 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.307 -2.416 -1.860 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.571 -2.318 -0.954 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.409 -0.925 -1.677 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.550 -0.742 -0.129 1.00 2.78 H new