USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 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 7 THR OG1 : rot 180:sc= 0.527 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 149:sc= 2.4 (180deg=0.823) USER MOD Single : A 2 GLN : amide:sc= -0.387 K(o=-0.39,f=-2.9!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -139:sc= 1.19 (180deg=-0.311!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -76:sc= 0.151 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0985 K(o=-0.099,f=-1.8!) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.2) USER MOD Single : A 29 LYS NZ :NH3+ 135:sc= 0.259 (180deg=-0.143) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 33 LYS NZ :NH3+ -120:sc= 0.467 (180deg=-0.00459) USER MOD Single : A 40 GLN : amide:sc= -0.0626 X(o=-0.063,f=-0.31) USER MOD Single : A 41 GLN : amide:sc= -0.143 K(o=-0.14,f=-4.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.728 K(o=0.73,f=-6.5!) USER MOD Single : A 55 THR OG1 : rot -31:sc= 1.24 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.193 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 67:sc= 1.18 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.072 -7.563 -4.569 1.00 9.67 N ATOM 2 CA MET A 1 11.835 -7.897 -3.163 1.00 10.38 C ATOM 3 C MET A 1 10.371 -8.137 -2.954 1.00 9.62 C ATOM 4 O MET A 1 9.577 -7.842 -3.834 1.00 9.62 O ATOM 5 CB MET A 1 12.342 -6.815 -2.181 1.00 13.77 C ATOM 6 CG MET A 1 11.668 -5.434 -2.190 1.00 16.29 C ATOM 7 SD MET A 1 12.256 -4.399 -0.790 1.00 17.17 S ATOM 8 CE MET A 1 10.918 -3.107 -0.909 1.00 16.11 C ATOM 0 H1 MET A 1 12.885 -6.918 -4.640 1.00 9.67 H new ATOM 0 H2 MET A 1 12.271 -8.433 -5.104 1.00 9.67 H new ATOM 0 H3 MET A 1 11.228 -7.100 -4.963 1.00 9.67 H new ATOM 0 HA MET A 1 12.408 -8.798 -2.945 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.255 -7.218 -1.172 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.404 -6.665 -2.374 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.879 -4.929 -3.133 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.586 -5.554 -2.128 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.071 -2.353 -0.137 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.955 -2.634 -1.891 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.945 -3.577 -0.769 1.00 16.11 H new ATOM 20 N GLN A 2 9.978 -8.546 -1.723 1.00 9.27 N ATOM 21 CA GLN A 2 8.606 -8.683 -1.342 1.00 9.07 C ATOM 22 C GLN A 2 8.292 -7.792 -0.078 1.00 8.72 C ATOM 23 O GLN A 2 9.155 -7.457 0.726 1.00 8.22 O ATOM 24 CB GLN A 2 8.219 -10.143 -1.049 1.00 14.46 C ATOM 25 CG GLN A 2 8.684 -11.230 -2.004 1.00 17.01 C ATOM 26 CD GLN A 2 8.325 -10.986 -3.463 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.238 -10.579 -3.789 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.310 -11.214 -4.358 1.00 19.49 N ATOM 0 H GLN A 2 10.634 -8.785 -0.980 1.00 9.27 H new ATOM 0 HA GLN A 2 8.011 -8.345 -2.190 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.596 -10.392 -0.057 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.131 -10.192 -0.998 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.766 -11.330 -1.921 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.252 -12.180 -1.691 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.217 -11.559 -4.042 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.148 -11.042 -5.350 1.00 19.49 H new ATOM 37 N ILE A 3 6.970 -7.472 0.086 1.00 5.87 N ATOM 38 CA ILE A 3 6.393 -6.850 1.242 1.00 5.07 C ATOM 39 C ILE A 3 5.161 -7.495 1.461 1.00 4.01 C ATOM 40 O ILE A 3 4.587 -8.199 0.645 1.00 4.61 O ATOM 41 CB ILE A 3 6.262 -5.363 0.995 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.606 -5.104 -0.410 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.645 -4.611 0.997 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.091 -3.675 -0.500 1.00 10.83 C ATOM 0 H ILE A 3 6.277 -7.664 -0.638 1.00 5.87 H new ATOM 0 HA ILE A 3 7.008 -6.950 2.137 1.00 5.07 H new ATOM 0 HB ILE A 3 5.649 -4.982 1.811 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.337 -5.284 -1.198 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.786 -5.804 -0.570 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.482 -3.549 0.814 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.129 -4.743 1.965 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.283 -5.020 0.213 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.640 -3.512 -1.479 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.344 -3.508 0.276 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.920 -2.980 -0.362 1.00 10.83 H new ATOM 56 N PHE A 4 4.688 -7.283 2.728 1.00 4.55 N ATOM 57 CA PHE A 4 3.463 -7.869 3.242 1.00 4.68 C ATOM 58 C PHE A 4 2.433 -6.804 3.634 1.00 5.30 C ATOM 59 O PHE A 4 2.701 -5.926 4.407 1.00 5.58 O ATOM 60 CB PHE A 4 3.727 -8.675 4.522 1.00 4.83 C ATOM 61 CG PHE A 4 4.606 -9.830 4.195 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.285 -10.725 3.156 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.727 -10.101 5.042 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.096 -11.868 2.970 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.603 -11.180 4.787 1.00 10.61 C ATOM 66 CZ PHE A 4 6.257 -12.022 3.738 1.00 8.90 C ATOM 0 H PHE A 4 5.169 -6.692 3.406 1.00 4.55 H new ATOM 0 HA PHE A 4 3.086 -8.498 2.435 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.200 -8.043 5.274 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.786 -9.026 4.946 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.436 -10.542 2.514 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.908 -9.466 5.896 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.822 -12.617 2.241 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.494 -11.341 5.376 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.920 -12.841 3.501 1.00 8.90 H new ATOM 76 N VAL A 5 1.184 -6.925 3.167 1.00 4.44 N ATOM 77 CA VAL A 5 0.199 -5.889 3.413 1.00 3.87 C ATOM 78 C VAL A 5 -0.952 -6.512 4.145 1.00 4.93 C ATOM 79 O VAL A 5 -1.471 -7.514 3.668 1.00 6.84 O ATOM 80 CB VAL A 5 -0.359 -5.251 2.150 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.654 -4.392 2.322 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.843 -4.512 1.452 1.00 9.13 C ATOM 0 H VAL A 5 0.845 -7.720 2.626 1.00 4.44 H new ATOM 0 HA VAL A 5 0.702 -5.104 3.978 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.753 -6.033 1.501 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.955 -3.990 1.355 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.454 -5.016 2.721 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.457 -3.570 3.011 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.494 -4.035 0.536 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.245 -3.755 2.125 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.623 -5.234 1.211 1.00 9.13 H new ATOM 92 N LYS A 6 -1.339 -5.945 5.293 1.00 6.04 N ATOM 93 CA LYS A 6 -2.367 -6.568 6.128 1.00 6.12 C ATOM 94 C LYS A 6 -3.729 -5.961 5.999 1.00 6.57 C ATOM 95 O LYS A 6 -3.908 -4.816 6.348 1.00 5.76 O ATOM 96 CB LYS A 6 -1.886 -6.717 7.586 1.00 7.45 C ATOM 97 CG LYS A 6 -0.567 -7.447 7.785 1.00 11.12 C ATOM 98 CD LYS A 6 0.021 -7.439 9.252 1.00 14.54 C ATOM 99 CE LYS A 6 -0.684 -8.290 10.378 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.577 -9.743 10.111 1.00 20.55 N ATOM 0 H LYS A 6 -0.962 -5.071 5.659 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.510 -7.574 5.733 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.796 -5.722 8.021 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.657 -7.242 8.149 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.699 -8.483 7.475 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.173 -7.006 7.117 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.057 -7.774 9.190 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.040 -6.403 9.590 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.232 -8.063 11.343 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.735 -8.008 10.444 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.051 -10.271 10.871 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.030 -9.963 9.201 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.426 -10.016 10.073 1.00 20.55 H new ATOM 114 N THR A 7 -4.797 -6.683 5.553 1.00 7.41 N ATOM 115 CA THR A 7 -6.179 -6.218 5.470 1.00 7.48 C ATOM 116 C THR A 7 -6.733 -6.125 6.889 1.00 8.75 C ATOM 117 O THR A 7 -6.259 -6.726 7.837 1.00 8.58 O ATOM 118 CB THR A 7 -7.077 -6.968 4.570 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.522 -8.178 5.204 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.312 -7.201 3.224 1.00 9.17 C ATOM 0 H THR A 7 -4.694 -7.646 5.232 1.00 7.41 H new ATOM 0 HA THR A 7 -6.147 -5.241 4.989 1.00 7.48 H new ATOM 0 HB THR A 7 -7.987 -6.410 4.349 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.118 -8.665 4.597 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.949 -7.754 2.534 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.050 -6.239 2.783 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.404 -7.772 3.416 1.00 9.17 H new ATOM 128 N LEU A 8 -7.733 -5.243 7.019 1.00 9.84 N ATOM 129 CA LEU A 8 -8.326 -4.913 8.354 1.00 14.15 C ATOM 130 C LEU A 8 -8.840 -6.102 9.182 1.00 17.37 C ATOM 131 O LEU A 8 -8.745 -6.136 10.422 1.00 17.01 O ATOM 132 CB LEU A 8 -9.514 -4.031 8.120 1.00 16.63 C ATOM 133 CG LEU A 8 -9.159 -2.653 7.543 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.338 -1.868 6.954 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.461 -1.833 8.635 1.00 18.59 C ATOM 0 H LEU A 8 -8.155 -4.743 6.237 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.512 -4.462 8.921 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.200 -4.534 7.438 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.044 -3.894 9.062 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.501 -2.833 6.693 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.983 -0.910 6.573 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.785 -2.439 6.140 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.084 -1.696 7.729 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.201 -0.850 8.242 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.130 -1.718 9.487 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.554 -2.348 8.953 1.00 18.59 H new ATOM 147 N THR A 9 -9.392 -7.038 8.439 1.00 18.33 N ATOM 148 CA THR A 9 -10.052 -8.214 8.919 1.00 19.24 C ATOM 149 C THR A 9 -9.077 -9.336 9.085 1.00 19.48 C ATOM 150 O THR A 9 -9.304 -10.444 9.588 1.00 23.14 O ATOM 151 CB THR A 9 -11.219 -8.736 8.076 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.822 -8.919 6.746 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.221 -7.550 8.165 1.00 19.70 C ATOM 0 H THR A 9 -9.386 -6.986 7.420 1.00 18.33 H new ATOM 0 HA THR A 9 -10.481 -7.885 9.866 1.00 19.24 H new ATOM 0 HB THR A 9 -11.614 -9.694 8.413 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.579 -9.254 6.222 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.120 -7.790 7.597 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.487 -7.376 9.208 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.760 -6.652 7.753 1.00 19.70 H new ATOM 161 N GLY A 10 -7.883 -9.108 8.591 1.00 19.43 N ATOM 162 CA GLY A 10 -6.788 -9.962 8.949 1.00 18.74 C ATOM 163 C GLY A 10 -6.169 -10.838 7.860 1.00 17.62 C ATOM 164 O GLY A 10 -5.405 -11.706 8.168 1.00 19.74 O ATOM 0 H GLY A 10 -7.652 -8.349 7.950 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.998 -9.335 9.361 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.126 -10.618 9.752 1.00 18.74 H new ATOM 168 N LYS A 11 -6.410 -10.546 6.581 1.00 13.56 N ATOM 169 CA LYS A 11 -5.863 -11.354 5.493 1.00 11.91 C ATOM 170 C LYS A 11 -4.520 -10.686 5.115 1.00 10.18 C ATOM 171 O LYS A 11 -4.506 -9.630 4.491 1.00 9.10 O ATOM 172 CB LYS A 11 -6.702 -11.382 4.226 1.00 13.43 C ATOM 173 CG LYS A 11 -6.088 -12.167 3.085 1.00 16.69 C ATOM 174 CD LYS A 11 -7.066 -12.265 1.924 1.00 17.92 C ATOM 175 CE LYS A 11 -6.587 -13.121 0.771 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.441 -12.956 -0.404 1.00 21.93 N ATOM 0 H LYS A 11 -6.979 -9.757 6.275 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.801 -12.383 5.848 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.678 -11.808 4.460 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.873 -10.358 3.895 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.169 -11.683 2.755 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.817 -13.166 3.426 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.009 -12.669 2.293 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.272 -11.261 1.553 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.561 -12.853 0.518 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.578 -14.168 1.072 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.597 -13.881 -0.852 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.355 -12.553 -0.115 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.979 -12.316 -1.082 1.00 21.93 H new ATOM 190 N THR A 12 -3.296 -11.352 5.395 1.00 9.63 N ATOM 191 CA THR A 12 -2.034 -10.866 4.846 1.00 9.85 C ATOM 192 C THR A 12 -1.979 -11.110 3.302 1.00 11.66 C ATOM 193 O THR A 12 -2.289 -12.191 2.801 1.00 12.33 O ATOM 194 CB THR A 12 -0.859 -11.489 5.514 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.876 -11.278 6.881 1.00 10.91 O ATOM 196 CG2 THR A 12 0.482 -10.836 5.092 1.00 9.63 C ATOM 0 H THR A 12 -3.215 -12.185 5.977 1.00 9.63 H new ATOM 0 HA THR A 12 -1.987 -9.794 5.038 1.00 9.85 H new ATOM 0 HB THR A 12 -0.926 -12.540 5.231 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.091 -11.702 7.287 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.305 -11.329 5.609 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.615 -10.941 4.015 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.470 -9.778 5.355 1.00 9.63 H new ATOM 204 N ILE A 13 -1.590 -10.064 2.526 1.00 10.42 N ATOM 205 CA ILE A 13 -1.271 -10.197 1.132 1.00 11.84 C ATOM 206 C ILE A 13 0.155 -9.870 0.788 1.00 10.55 C ATOM 207 O ILE A 13 0.717 -8.969 1.366 1.00 11.92 O ATOM 208 CB ILE A 13 -2.296 -9.514 0.216 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.384 -7.979 0.450 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.605 -10.161 0.480 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.263 -7.173 -0.530 1.00 16.46 C ATOM 0 H ILE A 13 -1.497 -9.111 2.879 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.354 -11.264 0.927 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.991 -9.633 -0.824 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.759 -7.811 1.459 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.374 -7.572 0.413 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.369 -9.707 -0.151 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.536 -11.226 0.257 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.873 -10.026 1.528 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.239 -6.118 -0.257 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.882 -7.294 -1.544 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.289 -7.537 -0.482 1.00 16.46 H new ATOM 223 N THR A 14 0.744 -10.661 -0.060 1.00 9.39 N ATOM 224 CA THR A 14 2.171 -10.419 -0.447 1.00 9.63 C ATOM 225 C THR A 14 2.239 -9.713 -1.728 1.00 11.20 C ATOM 226 O THR A 14 1.460 -9.938 -2.749 1.00 11.63 O ATOM 227 CB THR A 14 3.040 -11.736 -0.710 1.00 10.38 C ATOM 228 OG1 THR A 14 2.760 -12.542 0.460 1.00 16.30 O ATOM 229 CG2 THR A 14 4.581 -11.497 -0.880 1.00 11.66 C ATOM 0 H THR A 14 0.305 -11.466 -0.506 1.00 9.39 H new ATOM 0 HA THR A 14 2.568 -9.869 0.407 1.00 9.63 H new ATOM 0 HB THR A 14 2.770 -12.197 -1.660 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.264 -12.195 1.225 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.080 -12.450 -1.054 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.755 -10.836 -1.729 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.980 -11.038 0.025 1.00 11.66 H new ATOM 237 N LEU A 15 3.141 -8.698 -1.797 1.00 8.29 N ATOM 238 CA LEU A 15 3.234 -7.973 -3.044 1.00 9.03 C ATOM 239 C LEU A 15 4.687 -7.988 -3.500 1.00 8.59 C ATOM 240 O LEU A 15 5.582 -7.954 -2.680 1.00 7.79 O ATOM 241 CB LEU A 15 2.815 -6.512 -2.896 1.00 11.08 C ATOM 242 CG LEU A 15 1.402 -6.340 -2.304 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.245 -4.793 -2.170 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.202 -6.810 -3.099 1.00 15.27 C ATOM 0 H LEU A 15 3.764 -8.395 -1.048 1.00 8.29 H new ATOM 0 HA LEU A 15 2.568 -8.455 -3.759 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.534 -5.998 -2.258 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.853 -6.029 -3.873 1.00 11.08 H new ATOM 0 HG LEU A 15 1.376 -6.960 -1.408 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.264 -4.561 -1.754 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.020 -4.404 -1.510 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.341 -4.331 -3.153 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.709 -6.612 -2.534 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.163 -6.276 -4.049 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.287 -7.880 -3.287 1.00 15.27 H new ATOM 256 N GLU A 16 4.959 -8.018 -4.837 1.00 11.04 N ATOM 257 CA GLU A 16 6.277 -8.109 -5.400 1.00 11.50 C ATOM 258 C GLU A 16 6.657 -6.736 -5.839 1.00 10.13 C ATOM 259 O GLU A 16 5.977 -6.222 -6.684 1.00 9.83 O ATOM 260 CB GLU A 16 6.295 -9.079 -6.643 1.00 17.22 C ATOM 261 CG GLU A 16 7.661 -9.380 -7.261 1.00 23.33 C ATOM 262 CD GLU A 16 7.600 -10.851 -7.693 1.00 26.99 C ATOM 263 OE1 GLU A 16 6.751 -11.219 -8.534 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.357 -11.682 -7.116 1.00 28.86 O ATOM 0 H GLU A 16 4.226 -7.977 -5.545 1.00 11.04 H new ATOM 0 HA GLU A 16 6.974 -8.504 -4.661 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.842 -10.024 -6.344 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.658 -8.651 -7.417 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.859 -8.729 -8.112 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.462 -9.215 -6.541 1.00 23.33 H new ATOM 271 N VAL A 17 7.685 -6.146 -5.277 1.00 8.99 N ATOM 272 CA VAL A 17 8.112 -4.813 -5.519 1.00 8.85 C ATOM 273 C VAL A 17 9.594 -4.663 -5.496 1.00 8.04 C ATOM 274 O VAL A 17 10.316 -5.555 -5.026 1.00 8.99 O ATOM 275 CB VAL A 17 7.611 -3.803 -4.509 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.055 -3.767 -4.603 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.159 -4.193 -3.103 1.00 10.54 C ATOM 0 H VAL A 17 8.275 -6.626 -4.597 1.00 8.99 H new ATOM 0 HA VAL A 17 7.692 -4.616 -6.505 1.00 8.85 H new ATOM 0 HB VAL A 17 7.967 -2.792 -4.706 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.664 -3.046 -3.885 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.758 -3.474 -5.610 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.654 -4.756 -4.380 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.807 -3.474 -2.363 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.805 -5.189 -2.838 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.249 -4.188 -3.123 1.00 10.54 H new ATOM 287 N GLU A 18 10.025 -3.527 -6.034 1.00 7.29 N ATOM 288 CA GLU A 18 11.337 -3.027 -5.767 1.00 7.08 C ATOM 289 C GLU A 18 11.341 -1.656 -5.059 1.00 6.45 C ATOM 290 O GLU A 18 10.346 -0.957 -5.037 1.00 5.28 O ATOM 291 CB GLU A 18 12.190 -3.111 -7.141 1.00 10.28 C ATOM 292 CG GLU A 18 12.749 -4.530 -7.375 1.00 12.65 C ATOM 293 CD GLU A 18 13.859 -4.931 -6.384 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.985 -4.496 -6.683 1.00 18.17 O ATOM 295 OE2 GLU A 18 13.597 -5.576 -5.337 1.00 14.33 O ATOM 0 H GLU A 18 9.469 -2.944 -6.659 1.00 7.29 H new ATOM 0 HA GLU A 18 11.836 -3.652 -5.027 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.557 -2.825 -7.981 1.00 10.28 H new ATOM 0 HB3 GLU A 18 13.012 -2.397 -7.104 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.933 -5.249 -7.303 1.00 12.65 H new ATOM 0 HG3 GLU A 18 13.141 -4.594 -8.390 1.00 12.65 H new ATOM 302 N PRO A 19 12.385 -1.279 -4.347 1.00 7.24 N ATOM 303 CA PRO A 19 12.412 -0.025 -3.503 1.00 7.07 C ATOM 304 C PRO A 19 11.929 1.351 -4.090 1.00 6.65 C ATOM 305 O PRO A 19 11.448 2.222 -3.336 1.00 6.37 O ATOM 306 CB PRO A 19 13.867 0.104 -3.165 1.00 7.61 C ATOM 307 CG PRO A 19 14.328 -1.327 -3.011 1.00 8.16 C ATOM 308 CD PRO A 19 13.520 -2.140 -4.007 1.00 7.49 C ATOM 0 HA PRO A 19 11.684 -0.174 -2.706 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.417 0.619 -3.953 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.016 0.673 -2.248 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.396 -1.416 -3.211 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.163 -1.682 -1.994 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.110 -2.386 -4.890 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.187 -3.083 -3.573 1.00 7.49 H new ATOM 316 N SER A 20 12.215 1.560 -5.370 1.00 6.80 N ATOM 317 CA SER A 20 11.855 2.780 -6.140 1.00 6.28 C ATOM 318 C SER A 20 10.527 2.691 -6.771 1.00 8.45 C ATOM 319 O SER A 20 10.134 3.695 -7.440 1.00 7.26 O ATOM 320 CB SER A 20 12.898 3.031 -7.281 1.00 8.57 C ATOM 321 OG SER A 20 14.222 3.095 -6.870 1.00 11.13 O ATOM 0 H SER A 20 12.719 0.874 -5.932 1.00 6.80 H new ATOM 0 HA SER A 20 11.848 3.595 -5.417 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.802 2.235 -8.020 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.645 3.965 -7.783 1.00 8.57 H new ATOM 0 HG SER A 20 14.798 3.252 -7.647 1.00 11.13 H new ATOM 327 N ASP A 21 9.684 1.690 -6.467 1.00 7.50 N ATOM 328 CA ASP A 21 8.350 1.671 -6.900 1.00 7.70 C ATOM 329 C ASP A 21 7.521 2.685 -6.289 1.00 7.08 C ATOM 330 O ASP A 21 7.711 3.007 -5.125 1.00 8.11 O ATOM 331 CB ASP A 21 7.752 0.251 -6.648 1.00 11.00 C ATOM 332 CG ASP A 21 8.244 -0.703 -7.729 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.904 -0.210 -8.676 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.902 -1.914 -7.632 1.00 18.03 O ATOM 0 H ASP A 21 9.950 0.881 -5.906 1.00 7.50 H new ATOM 0 HA ASP A 21 8.357 1.903 -7.965 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.049 -0.112 -5.664 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.663 0.296 -6.655 1.00 11.00 H new ATOM 339 N THR A 22 6.622 3.284 -7.036 1.00 5.37 N ATOM 340 CA THR A 22 5.735 4.329 -6.509 1.00 6.01 C ATOM 341 C THR A 22 4.452 3.698 -5.934 1.00 8.01 C ATOM 342 O THR A 22 4.025 2.594 -6.286 1.00 8.11 O ATOM 343 CB THR A 22 5.417 5.419 -7.551 1.00 8.92 C ATOM 344 OG1 THR A 22 4.781 4.913 -8.716 1.00 10.22 O ATOM 345 CG2 THR A 22 6.665 6.290 -7.868 1.00 9.65 C ATOM 0 H THR A 22 6.475 3.071 -8.023 1.00 5.37 H new ATOM 0 HA THR A 22 6.265 4.834 -5.702 1.00 6.01 H new ATOM 0 HB THR A 22 4.680 6.080 -7.094 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.603 5.649 -9.338 1.00 10.22 H new ATOM 0 HG21 THR A 22 6.402 7.047 -8.606 1.00 9.65 H new ATOM 0 HG22 THR A 22 7.010 6.777 -6.956 1.00 9.65 H new ATOM 0 HG23 THR A 22 7.459 5.657 -8.264 1.00 9.65 H new ATOM 353 N ILE A 23 3.842 4.475 -5.033 1.00 8.32 N ATOM 354 CA ILE A 23 2.628 4.080 -4.339 1.00 9.92 C ATOM 355 C ILE A 23 1.454 3.826 -5.304 1.00 10.01 C ATOM 356 O ILE A 23 0.692 2.902 -5.167 1.00 8.71 O ATOM 357 CB ILE A 23 2.342 4.997 -3.179 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.491 4.984 -2.159 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.042 4.536 -2.457 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.905 3.678 -1.587 1.00 12.30 C ATOM 0 H ILE A 23 4.184 5.399 -4.769 1.00 8.32 H new ATOM 0 HA ILE A 23 2.787 3.103 -3.883 1.00 9.92 H new ATOM 0 HB ILE A 23 2.228 6.007 -3.574 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.364 5.431 -2.635 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.210 5.636 -1.332 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.837 5.201 -1.618 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.207 4.566 -3.157 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.171 3.518 -2.090 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.725 3.832 -0.885 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.061 3.225 -1.066 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.233 3.017 -2.389 1.00 12.30 H new ATOM 372 N GLU A 24 1.316 4.629 -6.390 1.00 9.54 N ATOM 373 CA GLU A 24 0.327 4.400 -7.419 1.00 11.81 C ATOM 374 C GLU A 24 0.317 3.063 -8.137 1.00 11.14 C ATOM 375 O GLU A 24 -0.767 2.445 -8.358 1.00 10.62 O ATOM 376 CB GLU A 24 0.497 5.528 -8.480 1.00 19.24 C ATOM 377 CG GLU A 24 -0.594 5.577 -9.594 1.00 27.76 C ATOM 378 CD GLU A 24 -0.193 6.720 -10.533 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.838 6.584 -11.256 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.834 7.803 -10.492 1.00 36.51 O ATOM 0 H GLU A 24 1.899 5.449 -6.556 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.623 4.398 -6.885 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.507 6.488 -7.964 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.471 5.411 -8.955 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.644 4.630 -10.132 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.581 5.753 -9.165 1.00 27.76 H new ATOM 387 N ASN A 25 1.521 2.548 -8.431 1.00 9.43 N ATOM 388 CA ASN A 25 1.818 1.228 -8.923 1.00 10.96 C ATOM 389 C ASN A 25 1.462 0.146 -7.920 1.00 9.68 C ATOM 390 O ASN A 25 0.757 -0.781 -8.289 1.00 9.33 O ATOM 391 CB ASN A 25 3.294 1.108 -9.351 1.00 16.78 C ATOM 392 CG ASN A 25 3.558 1.971 -10.579 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.059 3.092 -10.746 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.293 1.388 -11.586 1.00 24.70 N ATOM 0 H ASN A 25 2.369 3.103 -8.315 1.00 9.43 H new ATOM 0 HA ASN A 25 1.192 1.075 -9.802 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.944 1.419 -8.533 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.533 0.067 -9.571 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.427 1.879 -12.470 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.704 0.465 -11.448 1.00 24.70 H new ATOM 401 N VAL A 26 1.868 0.396 -6.643 1.00 6.52 N ATOM 402 CA VAL A 26 1.480 -0.457 -5.559 1.00 5.53 C ATOM 403 C VAL A 26 -0.036 -0.576 -5.301 1.00 4.42 C ATOM 404 O VAL A 26 -0.527 -1.679 -5.035 1.00 3.40 O ATOM 405 CB VAL A 26 2.166 -0.023 -4.293 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.792 -0.863 -3.093 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.684 -0.213 -4.456 1.00 8.12 C ATOM 0 H VAL A 26 2.459 1.183 -6.374 1.00 6.52 H new ATOM 0 HA VAL A 26 1.796 -1.453 -5.871 1.00 5.53 H new ATOM 0 HB VAL A 26 1.863 1.011 -4.128 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.321 -0.497 -2.213 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.717 -0.797 -2.923 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.067 -1.902 -3.276 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.190 0.099 -3.542 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.900 -1.264 -4.650 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.039 0.391 -5.292 1.00 8.12 H new ATOM 417 N LYS A 27 -0.723 0.551 -5.394 1.00 2.64 N ATOM 418 CA LYS A 27 -2.219 0.505 -5.287 1.00 4.14 C ATOM 419 C LYS A 27 -2.884 -0.325 -6.382 1.00 5.58 C ATOM 420 O LYS A 27 -3.796 -1.095 -6.029 1.00 4.11 O ATOM 421 CB LYS A 27 -2.915 1.851 -5.323 1.00 3.97 C ATOM 422 CG LYS A 27 -2.632 2.616 -4.053 1.00 7.45 C ATOM 423 CD LYS A 27 -2.930 4.135 -4.144 1.00 9.02 C ATOM 424 CE LYS A 27 -2.894 4.799 -2.796 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.613 6.076 -2.910 1.00 15.47 N ATOM 0 H LYS A 27 -0.319 1.477 -5.536 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.343 0.051 -4.304 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.573 2.423 -6.185 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.990 1.710 -5.440 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.226 2.189 -3.245 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.584 2.478 -3.785 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.200 4.609 -4.801 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.910 4.285 -4.596 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.360 4.163 -2.043 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.865 4.966 -2.479 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.591 6.570 -1.995 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.157 6.668 -3.633 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.600 5.895 -3.183 1.00 15.47 H new ATOM 439 N ALA A 28 -2.457 -0.228 -7.655 1.00 6.61 N ATOM 440 CA ALA A 28 -2.921 -1.093 -8.702 1.00 7.74 C ATOM 441 C ALA A 28 -2.760 -2.590 -8.456 1.00 9.17 C ATOM 442 O ALA A 28 -3.582 -3.402 -8.913 1.00 11.45 O ATOM 443 CB ALA A 28 -2.246 -0.716 -9.986 1.00 7.68 C ATOM 0 H ALA A 28 -1.776 0.465 -7.965 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.999 -0.937 -8.744 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.594 -1.370 -10.786 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.485 0.318 -10.233 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.167 -0.822 -9.875 1.00 7.68 H new ATOM 449 N LYS A 29 -1.630 -2.961 -7.773 1.00 8.96 N ATOM 450 CA LYS A 29 -1.356 -4.333 -7.339 1.00 7.90 C ATOM 451 C LYS A 29 -2.414 -4.933 -6.313 1.00 6.92 C ATOM 452 O LYS A 29 -2.939 -6.001 -6.451 1.00 6.87 O ATOM 453 CB LYS A 29 0.092 -4.464 -6.768 1.00 10.28 C ATOM 454 CG LYS A 29 1.209 -4.104 -7.776 1.00 14.94 C ATOM 455 CD LYS A 29 2.577 -4.099 -6.991 1.00 19.69 C ATOM 456 CE LYS A 29 3.690 -3.980 -7.962 1.00 22.63 C ATOM 457 NZ LYS A 29 3.898 -5.264 -8.691 1.00 24.98 N ATOM 0 H LYS A 29 -0.896 -2.301 -7.518 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.451 -4.935 -8.243 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.185 -3.819 -5.895 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.244 -5.488 -6.426 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.238 -4.828 -8.590 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.021 -3.128 -8.224 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.603 -3.269 -6.285 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.681 -5.015 -6.410 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.473 -3.184 -8.674 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.605 -3.701 -7.440 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.019 -5.071 -9.706 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.748 -5.737 -8.325 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.072 -5.880 -8.552 1.00 24.98 H new ATOM 471 N ILE A 30 -2.728 -4.065 -5.341 1.00 4.57 N ATOM 472 CA ILE A 30 -3.747 -4.313 -4.350 1.00 5.58 C ATOM 473 C ILE A 30 -5.154 -4.321 -5.042 1.00 7.26 C ATOM 474 O ILE A 30 -6.065 -5.089 -4.670 1.00 9.46 O ATOM 475 CB ILE A 30 -3.635 -3.478 -3.132 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.185 -3.537 -2.501 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.806 -3.816 -2.090 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.997 -2.495 -1.382 1.00 2.00 C ATOM 0 H ILE A 30 -2.266 -3.162 -5.232 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.590 -5.308 -3.934 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.777 -2.437 -3.422 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.005 -4.535 -2.101 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.443 -3.368 -3.282 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.699 -3.188 -1.206 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.773 -3.625 -2.555 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.743 -4.865 -1.800 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.987 -2.572 -0.979 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.150 -1.495 -1.787 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.720 -2.680 -0.588 1.00 2.00 H new ATOM 490 N GLN A 31 -5.389 -3.491 -6.081 1.00 7.06 N ATOM 491 CA GLN A 31 -6.559 -3.594 -6.927 1.00 8.67 C ATOM 492 C GLN A 31 -6.695 -4.909 -7.579 1.00 10.90 C ATOM 493 O GLN A 31 -7.813 -5.485 -7.502 1.00 9.63 O ATOM 494 CB GLN A 31 -6.584 -2.439 -7.920 1.00 9.12 C ATOM 495 CG GLN A 31 -7.871 -2.492 -8.777 1.00 10.76 C ATOM 496 CD GLN A 31 -7.819 -1.285 -9.749 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.791 -0.485 -9.673 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.832 -1.219 -10.656 1.00 14.76 N ATOM 0 H GLN A 31 -4.759 -2.733 -6.343 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.438 -3.515 -6.287 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.534 -1.490 -7.385 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.707 -2.487 -8.566 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.928 -3.430 -9.330 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.758 -2.440 -8.145 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.082 -1.910 -10.645 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.832 -0.478 -11.357 1.00 14.76 H new ATOM 507 N ASP A 32 -5.592 -5.383 -8.181 1.00 10.93 N ATOM 508 CA ASP A 32 -5.534 -6.615 -8.918 1.00 14.01 C ATOM 509 C ASP A 32 -5.829 -7.808 -8.074 1.00 14.04 C ATOM 510 O ASP A 32 -6.502 -8.764 -8.481 1.00 13.39 O ATOM 511 CB ASP A 32 -4.093 -6.717 -9.494 1.00 18.01 C ATOM 512 CG ASP A 32 -3.908 -7.708 -10.619 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.827 -7.928 -11.425 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.812 -8.270 -10.669 1.00 25.17 O ATOM 0 H ASP A 32 -4.699 -4.890 -8.156 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.293 -6.606 -9.700 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.792 -5.731 -9.849 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.415 -6.984 -8.683 1.00 18.01 H new ATOM 519 N LYS A 33 -5.245 -7.786 -6.913 1.00 14.22 N ATOM 520 CA LYS A 33 -5.275 -8.863 -5.930 1.00 14.00 C ATOM 521 C LYS A 33 -6.711 -9.130 -5.420 1.00 12.37 C ATOM 522 O LYS A 33 -7.167 -10.278 -5.409 1.00 12.17 O ATOM 523 CB LYS A 33 -4.370 -8.416 -4.782 1.00 18.62 C ATOM 524 CG LYS A 33 -2.855 -8.623 -5.058 1.00 24.00 C ATOM 525 CD LYS A 33 -2.355 -9.998 -4.622 1.00 27.61 C ATOM 526 CE LYS A 33 -0.880 -10.285 -4.872 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.565 -11.548 -4.121 1.00 30.06 N ATOM 0 H LYS A 33 -4.704 -6.982 -6.596 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.931 -9.798 -6.373 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.551 -7.361 -4.579 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.644 -8.966 -3.881 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.664 -8.493 -6.123 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.287 -7.853 -4.536 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.551 -10.112 -3.556 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.944 -10.757 -5.137 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.682 -10.406 -5.937 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.259 -9.460 -4.524 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.177 -11.358 -3.418 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.421 -11.887 -3.638 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.233 -12.274 -4.787 1.00 30.06 H new ATOM 541 N GLU A 34 -7.450 -8.069 -5.026 1.00 10.11 N ATOM 542 CA GLU A 34 -8.611 -8.270 -4.181 1.00 10.07 C ATOM 543 C GLU A 34 -9.881 -7.569 -4.655 1.00 9.32 C ATOM 544 O GLU A 34 -10.974 -7.814 -4.160 1.00 11.61 O ATOM 545 CB GLU A 34 -8.171 -7.698 -2.849 1.00 14.77 C ATOM 546 CG GLU A 34 -7.091 -8.442 -1.996 1.00 18.75 C ATOM 547 CD GLU A 34 -7.432 -9.862 -1.501 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.457 -9.992 -0.838 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.605 -10.792 -1.721 1.00 25.19 O ATOM 0 H GLU A 34 -7.259 -7.099 -5.279 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.891 -9.323 -4.166 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.799 -6.691 -3.036 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.062 -7.599 -2.229 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.177 -8.502 -2.587 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.867 -7.826 -1.125 1.00 18.75 H new ATOM 556 N GLY A 35 -9.734 -6.733 -5.674 1.00 7.22 N ATOM 557 CA GLY A 35 -10.757 -5.887 -6.253 1.00 6.29 C ATOM 558 C GLY A 35 -10.989 -4.561 -5.564 1.00 6.93 C ATOM 559 O GLY A 35 -12.130 -4.210 -5.280 1.00 7.41 O ATOM 0 H GLY A 35 -8.836 -6.624 -6.146 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.494 -5.692 -7.293 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.697 -6.440 -6.260 1.00 6.29 H new ATOM 563 N ILE A 36 -9.900 -3.879 -5.154 1.00 5.86 N ATOM 564 CA ILE A 36 -9.957 -2.651 -4.456 1.00 6.07 C ATOM 565 C ILE A 36 -9.342 -1.524 -5.169 1.00 6.36 C ATOM 566 O ILE A 36 -8.103 -1.465 -5.393 1.00 6.18 O ATOM 567 CB ILE A 36 -9.318 -2.791 -3.032 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.821 -4.126 -2.381 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.817 -1.580 -2.196 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.950 -4.511 -1.191 1.00 9.49 C ATOM 0 H ILE A 36 -8.948 -4.205 -5.321 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.018 -2.418 -4.370 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.229 -2.809 -3.078 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.856 -4.011 -2.058 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.806 -4.925 -3.122 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.397 -1.633 -1.192 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.500 -0.653 -2.673 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.905 -1.603 -2.136 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.318 -5.440 -0.756 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.921 -4.649 -1.523 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.987 -3.720 -0.442 1.00 9.49 H new ATOM 582 N PRO A 37 -10.106 -0.503 -5.637 1.00 8.65 N ATOM 583 CA PRO A 37 -9.505 0.676 -6.406 1.00 9.18 C ATOM 584 C PRO A 37 -8.535 1.491 -5.596 1.00 9.85 C ATOM 585 O PRO A 37 -8.541 1.441 -4.369 1.00 8.51 O ATOM 586 CB PRO A 37 -10.822 1.419 -6.691 1.00 11.42 C ATOM 587 CG PRO A 37 -11.931 0.369 -6.907 1.00 9.27 C ATOM 588 CD PRO A 37 -11.601 -0.489 -5.719 1.00 8.33 C ATOM 0 HA PRO A 37 -8.895 0.419 -7.272 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.076 2.075 -5.858 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.719 2.050 -7.574 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.936 0.790 -6.867 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -11.844 -0.159 -7.856 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.040 -0.083 -4.808 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -11.997 -1.497 -5.841 1.00 8.33 H new ATOM 596 N PRO A 38 -7.624 2.277 -6.185 1.00 8.71 N ATOM 597 CA PRO A 38 -6.637 3.067 -5.466 1.00 9.08 C ATOM 598 C PRO A 38 -7.218 4.130 -4.543 1.00 9.28 C ATOM 599 O PRO A 38 -6.469 4.600 -3.682 1.00 6.50 O ATOM 600 CB PRO A 38 -5.731 3.608 -6.586 1.00 10.31 C ATOM 601 CG PRO A 38 -5.831 2.584 -7.751 1.00 10.81 C ATOM 602 CD PRO A 38 -7.236 2.013 -7.569 1.00 12.00 C ATOM 0 HA PRO A 38 -6.082 2.471 -4.741 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.057 4.597 -6.907 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.702 3.707 -6.241 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.710 3.062 -8.723 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.066 1.811 -7.679 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.936 2.480 -8.262 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.248 0.943 -7.776 1.00 12.00 H new ATOM 610 N ASP A 39 -8.434 4.616 -4.642 1.00 11.20 N ATOM 611 CA ASP A 39 -9.049 5.651 -3.824 1.00 14.96 C ATOM 612 C ASP A 39 -9.960 4.991 -2.768 1.00 13.99 C ATOM 613 O ASP A 39 -10.741 5.577 -2.048 1.00 13.75 O ATOM 614 CB ASP A 39 -9.854 6.474 -4.792 1.00 24.16 C ATOM 615 CG ASP A 39 -8.954 7.086 -5.854 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.137 7.926 -5.488 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.168 6.848 -7.074 1.00 34.22 O ATOM 0 H ASP A 39 -9.077 4.272 -5.355 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.324 6.261 -3.286 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.612 5.850 -5.266 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.381 7.263 -4.256 1.00 24.16 H new ATOM 622 N GLN A 40 -9.815 3.682 -2.642 1.00 11.60 N ATOM 623 CA GLN A 40 -10.469 2.959 -1.580 1.00 10.76 C ATOM 624 C GLN A 40 -9.405 2.432 -0.604 1.00 8.01 C ATOM 625 O GLN A 40 -9.658 1.530 0.196 1.00 8.96 O ATOM 626 CB GLN A 40 -11.346 1.831 -2.055 1.00 11.14 C ATOM 627 CG GLN A 40 -12.567 2.323 -2.979 1.00 14.85 C ATOM 628 CD GLN A 40 -13.739 1.383 -3.146 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.935 0.371 -2.385 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.731 1.763 -3.928 1.00 18.16 N ATOM 0 H GLN A 40 -9.249 3.105 -3.265 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.139 3.661 -1.084 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.740 1.119 -2.615 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.744 1.300 -1.190 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.943 3.260 -2.568 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.171 2.546 -3.970 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.613 2.564 -4.548 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.616 1.256 -3.913 1.00 18.16 H new ATOM 639 N GLN A 41 -8.127 2.943 -0.742 1.00 6.52 N ATOM 640 CA GLN A 41 -6.963 2.410 -0.077 1.00 3.87 C ATOM 641 C GLN A 41 -6.147 3.478 0.646 1.00 4.79 C ATOM 642 O GLN A 41 -5.632 4.417 0.055 1.00 6.34 O ATOM 643 CB GLN A 41 -5.925 1.807 -1.059 1.00 4.20 C ATOM 644 CG GLN A 41 -6.488 0.589 -1.794 1.00 3.20 C ATOM 645 CD GLN A 41 -5.512 -0.002 -2.839 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.345 -0.242 -2.543 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.079 -0.392 -3.962 1.00 7.13 N ATOM 0 H GLN A 41 -7.918 3.746 -1.335 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.395 1.670 0.597 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.626 2.564 -1.784 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.028 1.519 -0.510 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.739 -0.182 -1.065 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.415 0.871 -2.292 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.055 -0.160 -4.148 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.543 -0.926 -4.645 1.00 7.13 H new ATOM 656 N ARG A 42 -6.132 3.403 1.983 1.00 5.73 N ATOM 657 CA ARG A 42 -5.225 4.197 2.747 1.00 6.97 C ATOM 658 C ARG A 42 -4.133 3.219 3.194 1.00 7.15 C ATOM 659 O ARG A 42 -4.384 2.319 3.946 1.00 7.33 O ATOM 660 CB ARG A 42 -5.791 4.983 3.972 1.00 13.23 C ATOM 661 CG ARG A 42 -7.064 5.801 3.603 1.00 21.27 C ATOM 662 CD ARG A 42 -7.546 6.473 4.914 1.00 26.14 C ATOM 663 NE ARG A 42 -8.739 7.247 4.594 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.792 8.561 4.248 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.700 9.129 3.768 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.898 9.282 4.363 1.00 36.39 N ATOM 0 H ARG A 42 -6.742 2.799 2.534 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.888 5.013 2.108 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.029 4.283 4.773 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.025 5.657 4.355 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.838 6.549 2.843 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.837 5.152 3.192 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.768 5.721 5.672 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.768 7.118 5.323 1.00 26.14 H new ATOM 0 HE ARG A 42 -9.629 6.750 4.634 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.845 8.583 3.665 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.712 10.113 3.501 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.751 8.854 4.722 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.896 10.265 4.092 1.00 36.39 H new ATOM 680 N LEU A 43 -2.876 3.316 2.791 1.00 4.65 N ATOM 681 CA LEU A 43 -1.805 2.447 3.173 1.00 3.51 C ATOM 682 C LEU A 43 -1.069 3.058 4.311 1.00 5.56 C ATOM 683 O LEU A 43 -0.528 4.151 4.255 1.00 4.19 O ATOM 684 CB LEU A 43 -0.904 2.229 1.943 1.00 3.74 C ATOM 685 CG LEU A 43 -1.695 1.911 0.580 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.646 1.821 -0.418 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.662 0.722 0.643 1.00 6.41 C ATOM 0 H LEU A 43 -2.572 4.050 2.152 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.172 1.476 3.505 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.294 3.120 1.794 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.221 1.406 2.151 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.412 2.695 0.334 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.087 1.605 -1.391 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.107 2.767 -0.466 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.046 1.023 -0.148 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.144 0.593 -0.326 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.110 -0.183 0.897 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.421 0.910 1.403 1.00 6.41 H new ATOM 699 N ILE A 44 -1.135 2.423 5.466 1.00 4.58 N ATOM 700 CA ILE A 44 -0.488 3.042 6.686 1.00 5.55 C ATOM 701 C ILE A 44 0.868 2.363 7.017 1.00 5.46 C ATOM 702 O ILE A 44 0.907 1.175 7.191 1.00 6.04 O ATOM 703 CB ILE A 44 -1.404 3.007 7.868 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.871 3.462 7.555 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.830 3.786 9.089 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.074 4.968 7.345 1.00 13.90 C ATOM 0 H ILE A 44 -1.596 1.526 5.619 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.288 4.087 6.449 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.462 1.952 8.135 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.209 2.941 6.659 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.514 3.139 8.374 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.533 3.730 9.920 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.121 3.345 9.388 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.675 4.830 8.815 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.125 5.168 7.135 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.775 5.504 8.246 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.466 5.303 6.505 1.00 13.90 H new ATOM 718 N PHE A 45 1.984 3.147 7.164 1.00 6.75 N ATOM 719 CA PHE A 45 3.253 2.678 7.661 1.00 4.70 C ATOM 720 C PHE A 45 3.984 3.792 8.313 1.00 6.34 C ATOM 721 O PHE A 45 3.984 4.885 7.795 1.00 5.45 O ATOM 722 CB PHE A 45 4.113 1.981 6.485 1.00 5.51 C ATOM 723 CG PHE A 45 5.566 1.483 6.839 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.645 2.370 6.975 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.769 0.122 7.096 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.925 1.827 7.260 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.005 -0.380 7.365 1.00 6.68 C ATOM 728 CZ PHE A 45 8.124 0.446 7.492 1.00 6.84 C ATOM 0 H PHE A 45 1.991 4.139 6.926 1.00 6.75 H new ATOM 0 HA PHE A 45 3.081 1.910 8.415 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.546 1.127 6.116 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.193 2.691 5.662 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.505 3.435 6.866 1.00 5.87 H new ATOM 0 HD2 PHE A 45 4.922 -0.548 7.080 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.776 2.491 7.301 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.124 -1.447 7.484 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.094 0.050 7.754 1.00 6.84 H new ATOM 738 N ALA A 46 4.631 3.526 9.503 1.00 6.53 N ATOM 739 CA ALA A 46 5.433 4.433 10.366 1.00 7.15 C ATOM 740 C ALA A 46 4.766 5.761 10.628 1.00 9.00 C ATOM 741 O ALA A 46 5.310 6.860 10.422 1.00 11.15 O ATOM 742 CB ALA A 46 6.823 4.609 9.860 1.00 8.99 C ATOM 0 H ALA A 46 4.593 2.589 9.904 1.00 6.53 H new ATOM 0 HA ALA A 46 5.496 3.931 11.331 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.369 5.280 10.523 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.324 3.642 9.829 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.794 5.035 8.857 1.00 8.99 H new ATOM 748 N GLY A 47 3.401 5.720 10.978 1.00 9.35 N ATOM 749 CA GLY A 47 2.564 6.853 11.336 1.00 11.68 C ATOM 750 C GLY A 47 2.068 7.749 10.203 1.00 11.14 C ATOM 751 O GLY A 47 1.601 8.882 10.380 1.00 13.93 O ATOM 0 H GLY A 47 2.885 4.840 11.003 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.693 6.472 11.870 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.121 7.475 12.037 1.00 11.68 H new ATOM 755 N LYS A 48 2.321 7.302 8.975 1.00 10.47 N ATOM 756 CA LYS A 48 2.164 8.067 7.766 1.00 8.82 C ATOM 757 C LYS A 48 1.156 7.351 6.858 1.00 7.68 C ATOM 758 O LYS A 48 1.246 6.091 6.734 1.00 6.47 O ATOM 759 CB LYS A 48 3.543 8.162 7.054 1.00 9.74 C ATOM 760 CG LYS A 48 4.567 9.096 7.689 1.00 14.14 C ATOM 761 CD LYS A 48 4.446 10.645 7.314 1.00 16.32 C ATOM 762 CE LYS A 48 5.457 11.538 7.953 1.00 20.04 C ATOM 763 NZ LYS A 48 6.877 11.137 7.730 1.00 23.92 N ATOM 0 H LYS A 48 2.655 6.354 8.801 1.00 10.47 H new ATOM 0 HA LYS A 48 1.801 9.070 7.991 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.974 7.162 7.008 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.376 8.485 6.026 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.491 9.000 8.772 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.563 8.753 7.407 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.528 10.747 6.232 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.451 10.992 7.593 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.317 12.551 7.575 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.267 11.569 9.026 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.507 11.812 8.208 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.033 10.184 8.116 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.081 11.135 6.710 1.00 23.92 H new ATOM 777 N GLN A 49 0.265 8.041 6.160 1.00 8.89 N ATOM 778 CA GLN A 49 -0.279 7.592 4.913 1.00 7.18 C ATOM 779 C GLN A 49 0.672 7.666 3.748 1.00 8.23 C ATOM 780 O GLN A 49 1.246 8.693 3.453 1.00 9.70 O ATOM 781 CB GLN A 49 -1.560 8.413 4.381 1.00 11.67 C ATOM 782 CG GLN A 49 -2.850 8.182 5.220 1.00 15.82 C ATOM 783 CD GLN A 49 -4.100 8.947 4.745 1.00 20.21 C ATOM 784 OE1 GLN A 49 -5.016 8.454 4.110 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.055 10.316 4.834 1.00 20.67 N ATOM 0 H GLN A 49 -0.099 8.945 6.462 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.533 6.568 5.187 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.323 9.477 4.382 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.756 8.131 3.346 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.076 7.116 5.219 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.645 8.463 6.253 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.305 10.769 5.356 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.772 10.881 4.378 1.00 20.67 H new ATOM 794 N LEU A 50 0.938 6.543 3.075 1.00 6.51 N ATOM 795 CA LEU A 50 1.795 6.563 1.935 1.00 7.41 C ATOM 796 C LEU A 50 1.191 7.391 0.762 1.00 8.27 C ATOM 797 O LEU A 50 0.013 7.487 0.592 1.00 8.34 O ATOM 798 CB LEU A 50 2.079 5.165 1.463 1.00 7.13 C ATOM 799 CG LEU A 50 2.479 4.157 2.540 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.952 2.775 1.971 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.464 4.752 3.555 1.00 9.11 C ATOM 0 H LEU A 50 0.565 5.625 3.315 1.00 6.51 H new ATOM 0 HA LEU A 50 2.723 7.042 2.246 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.192 4.788 0.954 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.877 5.209 0.722 1.00 7.13 H new ATOM 0 HG LEU A 50 1.562 3.934 3.086 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.219 2.114 2.796 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.146 2.325 1.391 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.821 2.924 1.330 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.718 3.998 4.300 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.369 5.072 3.039 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.005 5.609 4.048 1.00 9.11 H new ATOM 813 N GLU A 51 2.018 8.140 0.015 1.00 9.43 N ATOM 814 CA GLU A 51 1.509 9.049 -1.011 1.00 11.90 C ATOM 815 C GLU A 51 1.942 8.643 -2.400 1.00 11.49 C ATOM 816 O GLU A 51 3.058 8.219 -2.709 1.00 9.88 O ATOM 817 CB GLU A 51 1.942 10.496 -0.728 1.00 16.56 C ATOM 818 CG GLU A 51 1.412 11.010 0.655 1.00 26.06 C ATOM 819 CD GLU A 51 1.679 12.473 0.739 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.848 12.938 0.871 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.723 13.288 0.702 1.00 32.13 O ATOM 0 H GLU A 51 3.034 8.131 0.105 1.00 9.43 H new ATOM 0 HA GLU A 51 0.421 8.988 -0.971 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.030 10.558 -0.745 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.573 11.146 -1.521 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.344 10.812 0.751 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.908 10.485 1.471 1.00 26.06 H new ATOM 828 N ASP A 52 0.977 8.703 -3.379 1.00 12.71 N ATOM 829 CA ASP A 52 0.875 8.078 -4.673 1.00 16.56 C ATOM 830 C ASP A 52 2.151 8.264 -5.623 1.00 15.83 C ATOM 831 O ASP A 52 2.580 7.309 -6.342 1.00 17.21 O ATOM 832 CB ASP A 52 -0.319 8.670 -5.468 1.00 21.05 C ATOM 833 CG ASP A 52 -1.494 8.657 -4.503 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.676 9.559 -3.663 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.252 7.687 -4.597 1.00 28.37 O ATOM 0 H ASP A 52 0.154 9.283 -3.217 1.00 12.71 H new ATOM 0 HA ASP A 52 0.764 7.020 -4.438 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.101 9.682 -5.808 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.533 8.075 -6.356 1.00 21.05 H new ATOM 840 N GLY A 53 2.799 9.406 -5.559 1.00 15.00 N ATOM 841 CA GLY A 53 4.048 9.736 -6.227 1.00 11.77 C ATOM 842 C GLY A 53 5.317 9.484 -5.438 1.00 11.10 C ATOM 843 O GLY A 53 6.383 9.307 -6.038 1.00 11.25 O ATOM 0 H GLY A 53 2.447 10.185 -5.002 1.00 15.00 H new ATOM 0 HA2 GLY A 53 4.102 9.165 -7.154 1.00 11.77 H new ATOM 0 HA3 GLY A 53 4.020 10.790 -6.503 1.00 11.77 H new ATOM 847 N ARG A 54 5.269 9.422 -4.110 1.00 8.53 N ATOM 848 CA ARG A 54 6.366 8.836 -3.391 1.00 9.05 C ATOM 849 C ARG A 54 6.563 7.353 -3.565 1.00 8.96 C ATOM 850 O ARG A 54 5.737 6.623 -4.129 1.00 11.60 O ATOM 851 CB ARG A 54 6.272 9.199 -1.897 1.00 7.97 C ATOM 852 CG ARG A 54 6.129 10.757 -1.653 1.00 9.62 C ATOM 853 CD ARG A 54 7.365 11.542 -2.027 1.00 12.20 C ATOM 854 NE ARG A 54 6.984 12.998 -1.693 1.00 18.23 N ATOM 855 CZ ARG A 54 7.761 14.055 -1.994 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.854 13.872 -2.741 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.283 15.300 -1.783 1.00 23.38 N ATOM 0 H ARG A 54 4.499 9.763 -3.534 1.00 8.53 H new ATOM 0 HA ARG A 54 7.255 9.273 -3.845 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.417 8.687 -1.456 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.161 8.835 -1.383 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.283 11.131 -2.229 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.901 10.933 -0.602 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.235 11.215 -1.458 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.611 11.424 -3.082 1.00 12.20 H new ATOM 0 HE ARG A 54 6.097 13.169 -1.219 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.092 12.939 -3.077 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.450 14.666 -2.975 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.346 15.429 -1.401 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.859 16.112 -2.006 1.00 23.38 H new ATOM 871 N THR A 55 7.758 6.899 -3.062 1.00 9.05 N ATOM 872 CA THR A 55 8.224 5.536 -3.277 1.00 9.03 C ATOM 873 C THR A 55 8.337 4.789 -1.941 1.00 8.15 C ATOM 874 O THR A 55 8.318 5.403 -0.878 1.00 5.91 O ATOM 875 CB THR A 55 9.590 5.456 -3.984 1.00 11.15 C ATOM 876 OG1 THR A 55 10.716 5.879 -3.218 1.00 11.95 O ATOM 877 CG2 THR A 55 9.567 6.232 -5.297 1.00 11.71 C ATOM 0 H THR A 55 8.394 7.475 -2.511 1.00 9.05 H new ATOM 0 HA THR A 55 7.480 5.075 -3.926 1.00 9.03 H new ATOM 0 HB THR A 55 9.730 4.388 -4.153 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.442 6.584 -2.595 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.542 6.161 -5.779 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.806 5.812 -5.955 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.336 7.278 -5.097 1.00 11.71 H new ATOM 885 N LEU A 56 8.450 3.424 -2.025 1.00 6.91 N ATOM 886 CA LEU A 56 8.686 2.578 -0.889 1.00 8.29 C ATOM 887 C LEU A 56 9.985 2.924 -0.127 1.00 8.05 C ATOM 888 O LEU A 56 9.944 2.915 1.095 1.00 10.17 O ATOM 889 CB LEU A 56 8.707 1.101 -1.383 1.00 6.60 C ATOM 890 CG LEU A 56 7.317 0.760 -2.020 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.427 -0.647 -2.591 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.120 0.897 -1.031 1.00 8.64 C ATOM 0 H LEU A 56 8.374 2.913 -2.905 1.00 6.91 H new ATOM 0 HA LEU A 56 7.881 2.736 -0.171 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.502 0.959 -2.115 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.916 0.428 -0.551 1.00 6.60 H new ATOM 0 HG LEU A 56 7.092 1.486 -2.801 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.478 -0.930 -3.047 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.214 -0.673 -3.344 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.667 -1.347 -1.791 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.193 0.645 -1.545 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.264 0.220 -0.189 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.065 1.923 -0.666 1.00 8.64 H new ATOM 904 N SER A 57 11.115 3.266 -0.793 1.00 8.92 N ATOM 905 CA SER A 57 12.355 3.865 -0.181 1.00 9.00 C ATOM 906 C SER A 57 12.101 5.148 0.698 1.00 9.44 C ATOM 907 O SER A 57 12.702 5.245 1.755 1.00 10.91 O ATOM 908 CB SER A 57 13.304 4.208 -1.269 1.00 10.32 C ATOM 909 OG SER A 57 14.608 4.336 -0.666 1.00 13.59 O ATOM 0 H SER A 57 11.205 3.134 -1.800 1.00 8.92 H new ATOM 0 HA SER A 57 12.756 3.111 0.496 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.308 3.433 -2.036 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.012 5.138 -1.757 1.00 10.32 H new ATOM 0 HG SER A 57 15.267 4.562 -1.356 1.00 13.59 H new ATOM 915 N ASP A 58 11.253 6.063 0.308 1.00 9.11 N ATOM 916 CA ASP A 58 10.957 7.311 0.997 1.00 7.91 C ATOM 917 C ASP A 58 10.273 7.091 2.312 1.00 9.12 C ATOM 918 O ASP A 58 10.372 7.904 3.212 1.00 8.61 O ATOM 919 CB ASP A 58 10.047 8.253 0.249 1.00 8.41 C ATOM 920 CG ASP A 58 10.695 8.632 -1.066 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.701 9.412 -0.986 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.138 8.202 -2.120 1.00 11.70 O ATOM 0 H ASP A 58 10.713 5.959 -0.551 1.00 9.11 H new ATOM 0 HA ASP A 58 11.949 7.750 1.103 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.082 7.779 0.069 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.858 9.145 0.846 1.00 8.41 H new ATOM 927 N TYR A 59 9.610 5.941 2.467 1.00 7.97 N ATOM 928 CA TYR A 59 8.965 5.559 3.737 1.00 8.45 C ATOM 929 C TYR A 59 9.798 4.540 4.518 1.00 10.98 C ATOM 930 O TYR A 59 9.433 4.241 5.641 1.00 12.95 O ATOM 931 CB TYR A 59 7.524 5.014 3.476 1.00 7.94 C ATOM 932 CG TYR A 59 6.705 6.122 2.857 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.285 7.259 3.598 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.309 6.045 1.540 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.533 8.276 3.036 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.615 7.107 0.910 1.00 6.52 C ATOM 937 CZ TYR A 59 5.231 8.231 1.612 1.00 6.76 C ATOM 938 OH TYR A 59 4.611 9.304 0.990 1.00 7.63 O ATOM 0 H TYR A 59 9.503 5.250 1.725 1.00 7.97 H new ATOM 0 HA TYR A 59 8.894 6.456 4.352 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.559 4.150 2.812 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.069 4.681 4.409 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.563 7.333 4.639 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.533 5.153 0.974 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.175 9.092 3.646 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.382 7.035 -0.142 1.00 6.52 H new ATOM 0 HH TYR A 59 4.859 10.135 1.447 1.00 7.63 H new ATOM 948 N ASN A 60 10.951 4.143 4.001 1.00 12.38 N ATOM 949 CA ASN A 60 11.891 3.304 4.653 1.00 13.94 C ATOM 950 C ASN A 60 11.428 1.861 4.694 1.00 14.16 C ATOM 951 O ASN A 60 11.604 1.130 5.690 1.00 14.26 O ATOM 952 CB ASN A 60 12.339 3.702 6.118 1.00 19.23 C ATOM 953 CG ASN A 60 12.984 5.066 6.069 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.297 6.076 6.311 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.258 5.139 5.703 1.00 24.09 N ATOM 0 H ASN A 60 11.252 4.422 3.067 1.00 12.38 H new ATOM 0 HA ASN A 60 12.768 3.444 4.021 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.478 3.714 6.787 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.039 2.966 6.513 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.711 6.048 5.611 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.784 4.286 5.514 1.00 24.09 H new ATOM 962 N ILE A 61 10.769 1.360 3.592 1.00 11.08 N ATOM 963 CA ILE A 61 10.144 0.058 3.580 1.00 11.78 C ATOM 964 C ILE A 61 11.165 -0.797 3.010 1.00 13.74 C ATOM 965 O ILE A 61 11.680 -0.488 1.944 1.00 14.60 O ATOM 966 CB ILE A 61 8.853 0.103 2.749 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.745 0.867 3.503 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.282 -1.324 2.414 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.491 1.138 2.722 1.00 11.42 C ATOM 0 H ILE A 61 10.677 1.870 2.714 1.00 11.08 H new ATOM 0 HA ILE A 61 9.830 -0.302 4.560 1.00 11.78 H new ATOM 0 HB ILE A 61 9.127 0.604 1.821 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.480 0.298 4.394 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.153 1.819 3.842 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.370 -1.222 1.826 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.021 -1.887 1.844 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.059 -1.853 3.340 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.782 1.679 3.349 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.731 1.738 1.844 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.048 0.194 2.405 1.00 11.42 H new ATOM 981 N GLN A 62 11.445 -1.912 3.700 1.00 13.97 N ATOM 982 CA GLN A 62 12.477 -2.821 3.309 1.00 15.52 C ATOM 983 C GLN A 62 11.819 -4.206 3.220 1.00 13.94 C ATOM 984 O GLN A 62 10.643 -4.391 3.494 1.00 12.15 O ATOM 985 CB GLN A 62 13.698 -2.858 4.292 1.00 19.53 C ATOM 986 CG GLN A 62 14.194 -1.400 4.585 1.00 26.38 C ATOM 987 CD GLN A 62 15.373 -1.341 5.638 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.117 -0.846 6.751 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.586 -1.805 5.301 1.00 32.71 N ATOM 0 H GLN A 62 10.947 -2.190 4.546 1.00 13.97 H new ATOM 0 HA GLN A 62 12.897 -2.494 2.358 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.411 -3.348 5.223 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.507 -3.446 3.858 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.525 -0.942 3.653 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.357 -0.806 4.953 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.741 -2.201 4.374 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.353 -1.762 5.972 1.00 32.71 H new ATOM 998 N LYS A 63 12.657 -5.143 2.833 1.00 11.73 N ATOM 999 CA LYS A 63 12.214 -6.496 2.441 1.00 11.97 C ATOM 1000 C LYS A 63 11.493 -7.203 3.594 1.00 10.41 C ATOM 1001 O LYS A 63 11.772 -7.110 4.799 1.00 9.59 O ATOM 1002 CB LYS A 63 13.426 -7.323 1.918 1.00 13.73 C ATOM 1003 CG LYS A 63 14.556 -7.576 2.914 1.00 16.98 C ATOM 1004 CD LYS A 63 15.469 -8.629 2.457 1.00 20.19 C ATOM 1005 CE LYS A 63 16.613 -8.865 3.413 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.319 -10.018 3.046 1.00 25.97 N ATOM 0 H LYS A 63 13.666 -5.005 2.776 1.00 11.73 H new ATOM 0 HA LYS A 63 11.491 -6.406 1.630 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.056 -8.287 1.569 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.843 -6.808 1.052 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.116 -6.654 3.069 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.133 -7.857 3.878 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.911 -9.557 2.328 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.868 -8.359 1.479 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.282 -8.004 3.411 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.232 -8.971 4.429 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.104 -10.171 3.711 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.680 -10.838 3.070 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.697 -9.902 2.084 1.00 25.97 H new ATOM 1020 N GLU A 64 10.432 -7.922 3.249 1.00 10.04 N ATOM 1021 CA GLU A 64 9.621 -8.573 4.203 1.00 10.94 C ATOM 1022 C GLU A 64 8.931 -7.589 5.244 1.00 9.74 C ATOM 1023 O GLU A 64 8.672 -8.003 6.397 1.00 9.42 O ATOM 1024 CB GLU A 64 10.331 -9.819 4.727 1.00 18.31 C ATOM 1025 CG GLU A 64 10.554 -10.884 3.605 1.00 24.16 C ATOM 1026 CD GLU A 64 11.087 -12.146 4.209 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.603 -12.171 5.389 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.050 -13.190 3.527 1.00 31.72 O ATOM 0 H GLU A 64 10.129 -8.055 2.284 1.00 10.04 H new ATOM 0 HA GLU A 64 8.723 -8.965 3.726 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.293 -9.535 5.153 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.743 -10.259 5.532 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.615 -11.084 3.088 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.253 -10.502 2.861 1.00 24.16 H new ATOM 1035 N SER A 65 8.640 -6.328 4.805 1.00 6.85 N ATOM 1036 CA SER A 65 8.005 -5.403 5.690 1.00 6.90 C ATOM 1037 C SER A 65 6.505 -5.544 5.732 1.00 4.72 C ATOM 1038 O SER A 65 5.829 -5.819 4.761 1.00 3.91 O ATOM 1039 CB SER A 65 8.311 -3.914 5.380 1.00 7.28 C ATOM 1040 OG SER A 65 9.667 -3.675 5.717 1.00 10.56 O ATOM 0 H SER A 65 8.841 -5.972 3.870 1.00 6.85 H new ATOM 0 HA SER A 65 8.436 -5.670 6.655 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.135 -3.698 4.326 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.653 -3.261 5.953 1.00 7.28 H new ATOM 0 HG SER A 65 10.249 -4.181 5.112 1.00 10.56 H new ATOM 1046 N THR A 66 5.951 -5.351 6.940 1.00 4.48 N ATOM 1047 CA THR A 66 4.567 -5.306 7.227 1.00 3.80 C ATOM 1048 C THR A 66 4.018 -3.886 7.049 1.00 4.60 C ATOM 1049 O THR A 66 4.399 -2.926 7.714 1.00 5.33 O ATOM 1050 CB THR A 66 4.320 -5.723 8.696 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.628 -7.066 8.932 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.872 -5.518 9.090 1.00 3.40 C ATOM 0 H THR A 66 6.522 -5.217 7.774 1.00 4.48 H new ATOM 0 HA THR A 66 4.065 -5.987 6.540 1.00 3.80 H new ATOM 0 HB THR A 66 4.978 -5.089 9.290 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.457 -7.280 9.873 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.731 -5.820 10.128 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.610 -4.466 8.980 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.231 -6.120 8.446 1.00 3.40 H new ATOM 1060 N LEU A 67 3.064 -3.765 6.179 1.00 4.17 N ATOM 1061 CA LEU A 67 2.352 -2.557 5.779 1.00 3.85 C ATOM 1062 C LEU A 67 0.889 -2.824 6.161 1.00 3.80 C ATOM 1063 O LEU A 67 0.377 -3.922 6.205 1.00 5.54 O ATOM 1064 CB LEU A 67 2.398 -2.215 4.328 1.00 7.18 C ATOM 1065 CG LEU A 67 3.633 -1.696 3.566 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.737 -2.735 3.624 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.198 -1.242 2.139 1.00 11.66 C ATOM 0 H LEU A 67 2.719 -4.581 5.673 1.00 4.17 H new ATOM 0 HA LEU A 67 2.828 -1.709 6.272 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.082 -3.116 3.801 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.620 -1.467 4.175 1.00 7.18 H new ATOM 0 HG LEU A 67 4.062 -0.808 4.031 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.611 -2.368 3.085 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.005 -2.924 4.664 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.390 -3.661 3.165 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.067 -0.873 1.594 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.766 -2.088 1.604 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.457 -0.447 2.220 1.00 11.66 H new ATOM 1079 N HIS A 68 0.129 -1.745 6.524 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.264 -1.863 6.927 1.00 4.17 C ATOM 1081 C HIS A 68 -2.119 -1.270 5.793 1.00 5.32 C ATOM 1082 O HIS A 68 -1.746 -0.290 5.189 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.547 -1.121 8.191 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.049 -1.852 9.376 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.543 -1.520 10.624 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.010 -2.724 9.607 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.833 -2.231 11.549 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.140 -2.935 10.981 1.00 16.30 N ATOM 0 H HIS A 68 0.483 -0.789 6.538 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.495 -2.913 7.109 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.081 -0.137 8.148 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.621 -0.961 8.287 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.633 -3.167 8.844 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.037 -2.222 12.610 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.838 -3.511 11.452 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.262 -1.875 5.463 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.257 -1.395 4.495 1.00 3.97 C ATOM 1098 C LEU A 69 -5.568 -1.039 5.173 1.00 5.07 C ATOM 1099 O LEU A 69 -6.168 -1.887 5.826 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.587 -2.471 3.374 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.881 -2.255 2.577 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.791 -0.952 1.770 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.187 -3.403 1.608 1.00 9.96 C ATOM 0 H LEU A 69 -3.535 -2.762 5.886 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.806 -0.514 4.037 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.754 -2.498 2.671 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.637 -3.452 3.847 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.687 -2.208 3.310 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.714 -0.808 1.208 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.645 -0.112 2.450 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.950 -1.010 1.079 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.114 -3.191 1.074 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.371 -3.503 0.892 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.295 -4.332 2.167 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.037 0.191 5.069 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.231 0.686 5.646 1.00 6.26 C ATOM 1117 C VAL A 70 -8.147 1.086 4.506 1.00 9.22 C ATOM 1118 O VAL A 70 -7.793 1.884 3.650 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.069 1.895 6.566 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.430 2.364 7.213 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.051 1.596 7.660 1.00 8.54 C ATOM 0 H VAL A 70 -5.542 0.906 4.536 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.622 -0.112 6.277 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.712 2.714 5.942 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.249 3.226 7.856 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.131 2.639 6.425 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.850 1.551 7.806 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.946 2.467 8.307 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.390 0.744 8.249 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.087 1.363 7.207 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.345 0.564 4.455 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.421 1.000 3.552 1.00 16.06 C ATOM 1133 C LEU A 71 -10.961 2.401 3.724 1.00 18.09 C ATOM 1134 O LEU A 71 -10.942 3.037 4.767 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.602 -0.020 3.519 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.354 -1.482 3.016 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.643 -2.214 2.752 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.493 -1.562 1.726 1.00 19.57 C ATOM 0 H LEU A 71 -9.626 -0.209 5.059 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.902 1.031 2.594 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.001 -0.088 4.531 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.386 0.410 2.895 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.806 -1.954 3.832 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.424 -3.224 2.405 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.227 -2.265 3.671 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.213 -1.684 1.989 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.364 -2.606 1.439 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.993 -1.023 0.921 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.517 -1.114 1.912 1.00 19.57 H new