USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 617 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 66 LYS NZ :NH3+ 148:sc= 3.55 (180deg=1.1) USER MOD Set 1.2: A 70 SER OG : rot 22:sc= 2.51 USER MOD Set 1.3: A 71 GLN : amide:sc= -0.733 K(o=5.3,f=3.5) USER MOD Set 2.1: A 54 SER OG : rot -64:sc= 0.841 USER MOD Set 2.2: A 59 CYS SG : rot -24:sc= 0.258 USER MOD Set 3.1: A 2 ASN : amide:sc= 1.76 K(o=3.5,f=-0.97) USER MOD Set 3.2: A 41 SER OG : rot 92:sc= 1.76 USER MOD Set 4.1: A 1 MET CE :methyl -173:sc= -0.0124 (180deg=-0.101) USER MOD Set 4.2: A 3 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 1 MET N :NH3+ -120:sc= 0.252 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 1.02 K(o=1,f=-0.0052) USER MOD Single : A 6 MET CE :methyl 168:sc= -0.0467 (180deg=-0.284) USER MOD Single : A 15 LYS NZ :NH3+ 154:sc= 0.0491 (180deg=-2.78!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0.745 K(o=0.74,f=-2.6) USER MOD Single : A 26 LYS NZ :NH3+ 156:sc= -1.07 (180deg=-1.63!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 46:sc= 0.126 USER MOD Single : A 32 ASN : amide:sc= -0.0895 X(o=-0.09,f=-0.1) USER MOD Single : A 36 SER OG : rot 44:sc= 1.89 USER MOD Single : A 37 GLN : amide:sc= 1.17 K(o=1.2,f=-1.1) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.193 K(o=0.19,f=-4.5!) USER MOD Single : A 49 ASN : amide:sc= 0.899 K(o=0.9,f=-0.95) USER MOD Single : A 55 LYS NZ :NH3+ 152:sc= 1.23 (180deg=-0.0413) USER MOD Single : A 58 GLN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD Single : A 60 SER OG : rot 88:sc= 1.42 USER MOD Single : A 63 TYR OH : rot -157:sc= 1.09 USER MOD Single : A 72 THR OG1 : rot 84:sc= 0.648 USER MOD Single : A 73 ASN : amide:sc= 0.344 K(o=0.34,f=-5.3!) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.669 10.965 10.693 1.00 14.07 N ATOM 2 CA MET A 1 6.701 10.221 9.422 1.00 13.11 C ATOM 3 C MET A 1 6.804 8.737 9.767 1.00 12.09 C ATOM 4 O MET A 1 6.543 8.418 10.925 1.00 12.62 O ATOM 5 CB MET A 1 7.786 10.747 8.469 1.00 12.98 C ATOM 6 CG MET A 1 9.226 10.517 8.951 1.00 12.45 C ATOM 7 SD MET A 1 10.516 11.310 7.953 1.00 12.80 S ATOM 8 CE MET A 1 10.202 10.617 6.312 1.00 12.68 C ATOM 0 H1 MET A 1 5.783 11.506 10.756 1.00 14.07 H new ATOM 0 H2 MET A 1 6.724 10.297 11.488 1.00 14.07 H new ATOM 0 H3 MET A 1 7.477 11.618 10.733 1.00 14.07 H new ATOM 0 HA MET A 1 5.785 10.373 8.851 1.00 13.11 H new ATOM 0 HB2 MET A 1 7.661 10.268 7.498 1.00 12.98 H new ATOM 0 HB3 MET A 1 7.633 11.816 8.320 1.00 12.98 H new ATOM 0 HG2 MET A 1 9.310 10.878 9.976 1.00 12.45 H new ATOM 0 HG3 MET A 1 9.416 9.444 8.974 1.00 12.45 H new ATOM 0 HE1 MET A 1 10.996 10.922 5.630 1.00 12.68 H new ATOM 0 HE2 MET A 1 10.176 9.529 6.375 1.00 12.68 H new ATOM 0 HE3 MET A 1 9.245 10.982 5.940 1.00 12.68 H new ATOM 17 N ASN A 2 7.151 7.858 8.822 1.00 11.00 N ATOM 18 CA ASN A 2 7.203 6.419 9.075 1.00 10.31 C ATOM 19 C ASN A 2 8.298 5.766 8.234 1.00 8.55 C ATOM 20 O ASN A 2 8.036 4.842 7.475 1.00 8.12 O ATOM 21 CB ASN A 2 5.827 5.798 8.792 1.00 11.25 C ATOM 22 CG ASN A 2 5.745 4.369 9.318 1.00 11.45 C ATOM 23 OD1 ASN A 2 5.671 3.407 8.562 1.00 11.37 O ATOM 24 ND2 ASN A 2 5.728 4.225 10.640 1.00 12.28 N ATOM 0 H ASN A 2 7.401 8.123 7.869 1.00 11.00 H new ATOM 0 HA ASN A 2 7.450 6.243 10.122 1.00 10.31 H new ATOM 0 HB2 ASN A 2 5.050 6.404 9.257 1.00 11.25 H new ATOM 0 HB3 ASN A 2 5.637 5.804 7.719 1.00 11.25 H new ATOM 0 HD21 ASN A 2 5.652 3.294 11.051 1.00 12.28 H new ATOM 0 HD22 ASN A 2 5.791 5.045 11.243 1.00 12.28 H new ATOM 31 N THR A 3 9.522 6.283 8.335 1.00 8.06 N ATOM 32 CA THR A 3 10.656 5.802 7.567 1.00 6.81 C ATOM 33 C THR A 3 11.023 4.374 7.986 1.00 5.20 C ATOM 34 O THR A 3 11.061 4.104 9.186 1.00 6.06 O ATOM 35 CB THR A 3 11.836 6.759 7.800 1.00 8.12 C ATOM 36 OG1 THR A 3 11.348 8.045 8.148 1.00 9.68 O ATOM 37 CG2 THR A 3 12.707 6.864 6.546 1.00 8.31 C ATOM 0 H THR A 3 9.750 7.056 8.961 1.00 8.06 H new ATOM 0 HA THR A 3 10.405 5.777 6.507 1.00 6.81 H new ATOM 0 HB THR A 3 12.444 6.364 8.614 1.00 8.12 H new ATOM 0 HG1 THR A 3 12.103 8.652 8.297 1.00 9.68 H new ATOM 0 HG21 THR A 3 13.536 7.547 6.735 1.00 8.31 H new ATOM 0 HG22 THR A 3 13.099 5.879 6.292 1.00 8.31 H new ATOM 0 HG23 THR A 3 12.108 7.241 5.717 1.00 8.31 H new ATOM 45 N GLN A 4 11.337 3.518 7.007 1.00 3.64 N ATOM 46 CA GLN A 4 11.678 2.098 7.060 1.00 3.02 C ATOM 47 C GLN A 4 10.424 1.227 6.917 1.00 2.61 C ATOM 48 O GLN A 4 9.326 1.690 7.218 1.00 3.37 O ATOM 49 CB GLN A 4 12.550 1.739 8.274 1.00 4.78 C ATOM 50 CG GLN A 4 11.728 1.274 9.484 1.00 6.34 C ATOM 51 CD GLN A 4 12.449 1.552 10.795 1.00 7.94 C ATOM 52 OE1 GLN A 4 13.027 0.658 11.405 1.00 9.10 O ATOM 53 NE2 GLN A 4 12.420 2.804 11.235 1.00 8.36 N ATOM 0 H GLN A 4 11.360 3.849 6.042 1.00 3.64 H new ATOM 0 HA GLN A 4 12.309 1.876 6.199 1.00 3.02 H new ATOM 0 HB2 GLN A 4 13.249 0.952 7.992 1.00 4.78 H new ATOM 0 HB3 GLN A 4 13.145 2.607 8.557 1.00 4.78 H new ATOM 0 HG2 GLN A 4 10.763 1.781 9.485 1.00 6.34 H new ATOM 0 HG3 GLN A 4 11.527 0.206 9.399 1.00 6.34 H new ATOM 0 HE21 GLN A 4 11.929 3.521 10.701 1.00 8.36 H new ATOM 0 HE22 GLN A 4 12.888 3.049 12.107 1.00 8.36 H new ATOM 62 N LEU A 5 10.593 -0.031 6.478 1.00 2.81 N ATOM 63 CA LEU A 5 9.490 -0.954 6.193 1.00 2.78 C ATOM 64 C LEU A 5 8.556 -0.367 5.123 1.00 2.11 C ATOM 65 O LEU A 5 8.858 0.660 4.519 1.00 2.23 O ATOM 66 CB LEU A 5 8.766 -1.342 7.495 1.00 3.57 C ATOM 67 CG LEU A 5 9.599 -2.169 8.489 1.00 4.13 C ATOM 68 CD1 LEU A 5 8.813 -2.292 9.801 1.00 4.01 C ATOM 69 CD2 LEU A 5 9.920 -3.580 7.982 1.00 4.97 C ATOM 0 H LEU A 5 11.513 -0.438 6.310 1.00 2.81 H new ATOM 0 HA LEU A 5 9.887 -1.879 5.774 1.00 2.78 H new ATOM 0 HB2 LEU A 5 8.436 -0.430 7.993 1.00 3.57 H new ATOM 0 HB3 LEU A 5 7.870 -1.907 7.239 1.00 3.57 H new ATOM 0 HG LEU A 5 10.547 -1.649 8.626 1.00 4.13 H new ATOM 0 HD11 LEU A 5 9.390 -2.876 10.518 1.00 4.01 H new ATOM 0 HD12 LEU A 5 8.628 -1.298 10.209 1.00 4.01 H new ATOM 0 HD13 LEU A 5 7.862 -2.789 9.610 1.00 4.01 H new ATOM 0 HD21 LEU A 5 10.509 -4.110 8.730 1.00 4.97 H new ATOM 0 HD22 LEU A 5 8.992 -4.122 7.801 1.00 4.97 H new ATOM 0 HD23 LEU A 5 10.488 -3.513 7.054 1.00 4.97 H new ATOM 81 N MET A 6 7.461 -1.055 4.803 1.00 1.72 N ATOM 82 CA MET A 6 6.594 -0.657 3.696 1.00 1.30 C ATOM 83 C MET A 6 5.876 0.679 3.926 1.00 1.01 C ATOM 84 O MET A 6 5.566 1.382 2.962 1.00 0.92 O ATOM 85 CB MET A 6 5.587 -1.772 3.373 1.00 1.55 C ATOM 86 CG MET A 6 5.464 -2.028 1.865 1.00 1.90 C ATOM 87 SD MET A 6 6.942 -2.646 1.013 1.00 2.22 S ATOM 88 CE MET A 6 7.327 -4.123 1.979 1.00 1.85 C ATOM 0 H MET A 6 7.153 -1.893 5.296 1.00 1.72 H new ATOM 0 HA MET A 6 7.247 -0.501 2.837 1.00 1.30 H new ATOM 0 HB2 MET A 6 5.894 -2.691 3.871 1.00 1.55 H new ATOM 0 HB3 MET A 6 4.610 -1.503 3.774 1.00 1.55 H new ATOM 0 HG2 MET A 6 4.657 -2.744 1.707 1.00 1.90 H new ATOM 0 HG3 MET A 6 5.161 -1.097 1.387 1.00 1.90 H new ATOM 0 HE1 MET A 6 8.073 -4.718 1.452 1.00 1.85 H new ATOM 0 HE2 MET A 6 7.719 -3.829 2.953 1.00 1.85 H new ATOM 0 HE3 MET A 6 6.422 -4.714 2.116 1.00 1.85 H new ATOM 98 N GLY A 7 5.550 1.024 5.174 1.00 1.13 N ATOM 99 CA GLY A 7 4.578 2.070 5.458 1.00 1.13 C ATOM 100 C GLY A 7 4.888 3.399 4.776 1.00 1.00 C ATOM 101 O GLY A 7 3.990 4.053 4.243 1.00 0.99 O ATOM 0 H GLY A 7 5.950 0.588 6.005 1.00 1.13 H new ATOM 0 HA2 GLY A 7 3.591 1.732 5.142 1.00 1.13 H new ATOM 0 HA3 GLY A 7 4.531 2.227 6.536 1.00 1.13 H new ATOM 105 N GLU A 8 6.165 3.776 4.740 1.00 1.04 N ATOM 106 CA GLU A 8 6.633 4.959 4.041 1.00 1.18 C ATOM 107 C GLU A 8 6.227 4.934 2.572 1.00 0.91 C ATOM 108 O GLU A 8 5.563 5.858 2.108 1.00 0.90 O ATOM 109 CB GLU A 8 8.162 5.103 4.182 1.00 1.71 C ATOM 110 CG GLU A 8 8.865 3.740 4.302 1.00 3.23 C ATOM 111 CD GLU A 8 10.319 3.755 3.873 1.00 4.69 C ATOM 112 OE1 GLU A 8 11.088 4.515 4.500 1.00 5.18 O ATOM 113 OE2 GLU A 8 10.645 2.965 2.959 1.00 5.94 O ATOM 0 H GLU A 8 6.910 3.257 5.204 1.00 1.04 H new ATOM 0 HA GLU A 8 6.160 5.827 4.500 1.00 1.18 H new ATOM 0 HB2 GLU A 8 8.556 5.638 3.318 1.00 1.71 H new ATOM 0 HB3 GLU A 8 8.389 5.706 5.061 1.00 1.71 H new ATOM 0 HG2 GLU A 8 8.806 3.402 5.337 1.00 3.23 H new ATOM 0 HG3 GLU A 8 8.326 3.011 3.697 1.00 3.23 H new ATOM 120 N ARG A 9 6.626 3.904 1.824 1.00 0.88 N ATOM 121 CA ARG A 9 6.386 3.902 0.387 1.00 0.87 C ATOM 122 C ARG A 9 4.892 3.789 0.088 1.00 0.78 C ATOM 123 O ARG A 9 4.408 4.412 -0.864 1.00 0.89 O ATOM 124 CB ARG A 9 7.234 2.870 -0.366 1.00 1.16 C ATOM 125 CG ARG A 9 7.332 1.481 0.274 1.00 1.63 C ATOM 126 CD ARG A 9 8.542 1.317 1.205 1.00 1.94 C ATOM 127 NE ARG A 9 9.209 0.023 0.989 1.00 2.37 N ATOM 128 CZ ARG A 9 10.436 -0.310 1.414 1.00 3.27 C ATOM 129 NH1 ARG A 9 11.106 0.459 2.277 1.00 3.81 N ATOM 130 NH2 ARG A 9 10.995 -1.407 0.900 1.00 4.17 N ATOM 0 H ARG A 9 7.106 3.079 2.183 1.00 0.88 H new ATOM 0 HA ARG A 9 6.722 4.864 0.000 1.00 0.87 H new ATOM 0 HB2 ARG A 9 6.825 2.757 -1.370 1.00 1.16 H new ATOM 0 HB3 ARG A 9 8.242 3.269 -0.476 1.00 1.16 H new ATOM 0 HG2 ARG A 9 6.420 1.285 0.839 1.00 1.63 H new ATOM 0 HG3 ARG A 9 7.386 0.730 -0.514 1.00 1.63 H new ATOM 0 HD2 ARG A 9 9.250 2.127 1.031 1.00 1.94 H new ATOM 0 HD3 ARG A 9 8.218 1.393 2.243 1.00 1.94 H new ATOM 0 HE ARG A 9 8.691 -0.685 0.469 1.00 2.37 H new ATOM 0 HH11 ARG A 9 10.685 1.320 2.626 1.00 3.81 H new ATOM 0 HH12 ARG A 9 12.039 0.185 2.586 1.00 3.81 H new ATOM 0 HH21 ARG A 9 10.490 -1.960 0.208 1.00 4.17 H new ATOM 0 HH22 ARG A 9 11.928 -1.692 1.199 1.00 4.17 H new ATOM 144 N ILE A 10 4.165 3.031 0.917 1.00 0.71 N ATOM 145 CA ILE A 10 2.711 2.971 0.855 1.00 0.80 C ATOM 146 C ILE A 10 2.137 4.381 1.003 1.00 0.81 C ATOM 147 O ILE A 10 1.384 4.837 0.141 1.00 0.91 O ATOM 148 CB ILE A 10 2.164 2.015 1.935 1.00 0.91 C ATOM 149 CG1 ILE A 10 2.635 0.566 1.726 1.00 1.00 C ATOM 150 CG2 ILE A 10 0.632 2.068 2.034 1.00 1.12 C ATOM 151 CD1 ILE A 10 2.013 -0.143 0.522 1.00 1.65 C ATOM 0 H ILE A 10 4.573 2.445 1.646 1.00 0.71 H new ATOM 0 HA ILE A 10 2.402 2.575 -0.112 1.00 0.80 H new ATOM 0 HB ILE A 10 2.576 2.368 2.880 1.00 0.91 H new ATOM 0 HG12 ILE A 10 3.719 0.564 1.611 1.00 1.00 H new ATOM 0 HG13 ILE A 10 2.409 -0.008 2.625 1.00 1.00 H new ATOM 0 HG21 ILE A 10 0.293 1.378 2.807 1.00 1.12 H new ATOM 0 HG22 ILE A 10 0.319 3.081 2.288 1.00 1.12 H new ATOM 0 HG23 ILE A 10 0.195 1.783 1.077 1.00 1.12 H new ATOM 0 HD11 ILE A 10 2.405 -1.158 0.455 1.00 1.65 H new ATOM 0 HD12 ILE A 10 0.930 -0.179 0.640 1.00 1.65 H new ATOM 0 HD13 ILE A 10 2.260 0.402 -0.389 1.00 1.65 H new ATOM 163 N ARG A 11 2.471 5.078 2.095 1.00 0.79 N ATOM 164 CA ARG A 11 1.860 6.365 2.385 1.00 0.87 C ATOM 165 C ARG A 11 2.255 7.378 1.314 1.00 0.87 C ATOM 166 O ARG A 11 1.410 8.104 0.793 1.00 0.92 O ATOM 167 CB ARG A 11 2.252 6.802 3.799 1.00 1.01 C ATOM 168 CG ARG A 11 1.530 8.088 4.234 1.00 1.21 C ATOM 169 CD ARG A 11 1.236 8.098 5.744 1.00 1.77 C ATOM 170 NE ARG A 11 -0.188 7.817 6.022 1.00 2.95 N ATOM 171 CZ ARG A 11 -1.156 8.710 6.291 1.00 4.34 C ATOM 172 NH1 ARG A 11 -0.898 10.022 6.313 1.00 5.14 N ATOM 173 NH2 ARG A 11 -2.394 8.271 6.519 1.00 5.80 N ATOM 0 H ARG A 11 3.157 4.769 2.784 1.00 0.79 H new ATOM 0 HA ARG A 11 0.773 6.291 2.359 1.00 0.87 H new ATOM 0 HB2 ARG A 11 2.019 6.002 4.502 1.00 1.01 H new ATOM 0 HB3 ARG A 11 3.330 6.961 3.842 1.00 1.01 H new ATOM 0 HG2 ARG A 11 2.142 8.953 3.978 1.00 1.21 H new ATOM 0 HG3 ARG A 11 0.595 8.184 3.681 1.00 1.21 H new ATOM 0 HD2 ARG A 11 1.858 7.354 6.242 1.00 1.77 H new ATOM 0 HD3 ARG A 11 1.504 9.069 6.161 1.00 1.77 H new ATOM 0 HE ARG A 11 -0.467 6.836 6.008 1.00 2.95 H new ATOM 0 HH11 ARG A 11 0.046 10.359 6.124 1.00 5.14 H new ATOM 0 HH12 ARG A 11 -1.645 10.685 6.519 1.00 5.14 H new ATOM 0 HH21 ARG A 11 -2.594 7.271 6.488 1.00 5.80 H new ATOM 0 HH22 ARG A 11 -3.141 8.935 6.725 1.00 5.80 H new ATOM 187 N ALA A 12 3.540 7.391 0.965 1.00 0.87 N ATOM 188 CA ALA A 12 4.093 8.223 -0.090 1.00 0.94 C ATOM 189 C ALA A 12 3.307 8.065 -1.392 1.00 0.89 C ATOM 190 O ALA A 12 2.892 9.061 -1.984 1.00 0.97 O ATOM 191 CB ALA A 12 5.575 7.904 -0.301 1.00 1.02 C ATOM 0 H ALA A 12 4.239 6.806 1.423 1.00 0.87 H new ATOM 0 HA ALA A 12 4.006 9.264 0.220 1.00 0.94 H new ATOM 0 HB1 ALA A 12 5.974 8.536 -1.095 1.00 1.02 H new ATOM 0 HB2 ALA A 12 6.123 8.092 0.622 1.00 1.02 H new ATOM 0 HB3 ALA A 12 5.685 6.856 -0.581 1.00 1.02 H new ATOM 197 N ARG A 13 3.100 6.830 -1.866 1.00 0.82 N ATOM 198 CA ARG A 13 2.379 6.654 -3.118 1.00 0.78 C ATOM 199 C ARG A 13 0.888 6.956 -2.968 1.00 0.77 C ATOM 200 O ARG A 13 0.299 7.562 -3.866 1.00 0.84 O ATOM 201 CB ARG A 13 2.672 5.295 -3.769 1.00 0.80 C ATOM 202 CG ARG A 13 2.034 5.154 -5.155 1.00 1.69 C ATOM 203 CD ARG A 13 2.564 6.164 -6.176 1.00 1.70 C ATOM 204 NE ARG A 13 3.870 5.774 -6.701 1.00 1.12 N ATOM 205 CZ ARG A 13 5.104 6.074 -6.261 1.00 2.63 C ATOM 206 NH1 ARG A 13 5.278 6.849 -5.186 1.00 4.10 N ATOM 207 NH2 ARG A 13 6.166 5.586 -6.910 1.00 3.85 N ATOM 0 H ARG A 13 3.412 5.970 -1.415 1.00 0.82 H new ATOM 0 HA ARG A 13 2.758 7.398 -3.819 1.00 0.78 H new ATOM 0 HB2 ARG A 13 3.751 5.163 -3.855 1.00 0.80 H new ATOM 0 HB3 ARG A 13 2.304 4.499 -3.121 1.00 0.80 H new ATOM 0 HG2 ARG A 13 2.212 4.145 -5.527 1.00 1.69 H new ATOM 0 HG3 ARG A 13 0.955 5.274 -5.063 1.00 1.69 H new ATOM 0 HD2 ARG A 13 1.855 6.255 -6.999 1.00 1.70 H new ATOM 0 HD3 ARG A 13 2.639 7.146 -5.710 1.00 1.70 H new ATOM 0 HE ARG A 13 3.841 5.182 -7.531 1.00 1.12 H new ATOM 0 HH11 ARG A 13 4.469 7.221 -4.689 1.00 4.10 H new ATOM 0 HH12 ARG A 13 6.220 7.069 -4.863 1.00 4.10 H new ATOM 0 HH21 ARG A 13 6.035 4.993 -7.730 1.00 3.85 H new ATOM 0 HH22 ARG A 13 7.108 5.807 -6.586 1.00 3.85 H new ATOM 221 N ARG A 14 0.285 6.584 -1.833 1.00 0.73 N ATOM 222 CA ARG A 14 -1.092 6.957 -1.545 1.00 0.71 C ATOM 223 C ARG A 14 -1.255 8.470 -1.703 1.00 0.75 C ATOM 224 O ARG A 14 -2.204 8.932 -2.333 1.00 0.78 O ATOM 225 CB ARG A 14 -1.485 6.512 -0.131 1.00 0.75 C ATOM 226 CG ARG A 14 -3.015 6.490 -0.013 1.00 0.76 C ATOM 227 CD ARG A 14 -3.576 6.569 1.415 1.00 1.00 C ATOM 228 NE ARG A 14 -2.714 6.022 2.482 1.00 1.27 N ATOM 229 CZ ARG A 14 -2.347 4.742 2.641 1.00 2.27 C ATOM 230 NH1 ARG A 14 -2.503 3.868 1.644 1.00 3.59 N ATOM 231 NH2 ARG A 14 -1.845 4.338 3.808 1.00 3.05 N ATOM 0 H ARG A 14 0.733 6.027 -1.105 1.00 0.73 H new ATOM 0 HA ARG A 14 -1.754 6.455 -2.250 1.00 0.71 H new ATOM 0 HB2 ARG A 14 -1.078 5.522 0.077 1.00 0.75 H new ATOM 0 HB3 ARG A 14 -1.062 7.193 0.608 1.00 0.75 H new ATOM 0 HG2 ARG A 14 -3.417 7.324 -0.588 1.00 0.76 H new ATOM 0 HG3 ARG A 14 -3.383 5.576 -0.478 1.00 0.76 H new ATOM 0 HD2 ARG A 14 -3.785 7.614 1.644 1.00 1.00 H new ATOM 0 HD3 ARG A 14 -4.529 6.041 1.439 1.00 1.00 H new ATOM 0 HE ARG A 14 -2.361 6.687 3.170 1.00 1.27 H new ATOM 0 HH11 ARG A 14 -2.903 4.173 0.757 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -2.222 2.895 1.770 1.00 3.59 H new ATOM 0 HH21 ARG A 14 -1.741 5.002 4.576 1.00 3.05 H new ATOM 0 HH22 ARG A 14 -1.565 3.365 3.933 1.00 3.05 H new ATOM 245 N LYS A 15 -0.308 9.228 -1.142 1.00 0.83 N ATOM 246 CA LYS A 15 -0.229 10.669 -1.288 1.00 0.99 C ATOM 247 C LYS A 15 -0.037 11.057 -2.755 1.00 1.08 C ATOM 248 O LYS A 15 -0.763 11.932 -3.222 1.00 1.18 O ATOM 249 CB LYS A 15 0.874 11.225 -0.367 1.00 1.17 C ATOM 250 CG LYS A 15 1.400 12.612 -0.780 1.00 1.92 C ATOM 251 CD LYS A 15 2.522 13.127 0.133 1.00 2.40 C ATOM 252 CE LYS A 15 3.654 12.098 0.282 1.00 3.87 C ATOM 253 NZ LYS A 15 4.966 12.740 0.473 1.00 5.02 N ATOM 0 H LYS A 15 0.437 8.840 -0.563 1.00 0.83 H new ATOM 0 HA LYS A 15 -1.170 11.122 -0.976 1.00 0.99 H new ATOM 0 HB2 LYS A 15 0.487 11.283 0.650 1.00 1.17 H new ATOM 0 HB3 LYS A 15 1.707 10.522 -0.351 1.00 1.17 H new ATOM 0 HG2 LYS A 15 1.767 12.564 -1.805 1.00 1.92 H new ATOM 0 HG3 LYS A 15 0.575 13.325 -0.770 1.00 1.92 H new ATOM 0 HD2 LYS A 15 2.925 14.054 -0.274 1.00 2.40 H new ATOM 0 HD3 LYS A 15 2.112 13.362 1.115 1.00 2.40 H new ATOM 0 HE2 LYS A 15 3.442 11.448 1.131 1.00 3.87 H new ATOM 0 HE3 LYS A 15 3.687 11.465 -0.605 1.00 3.87 H new ATOM 0 HZ1 LYS A 15 5.597 12.094 0.989 1.00 5.02 H new ATOM 0 HZ2 LYS A 15 5.382 12.963 -0.454 1.00 5.02 H new ATOM 0 HZ3 LYS A 15 4.847 13.617 1.019 1.00 5.02 H new ATOM 267 N LYS A 16 0.907 10.446 -3.490 1.00 1.11 N ATOM 268 CA LYS A 16 1.112 10.779 -4.905 1.00 1.21 C ATOM 269 C LYS A 16 -0.230 10.789 -5.643 1.00 1.04 C ATOM 270 O LYS A 16 -0.527 11.719 -6.390 1.00 1.15 O ATOM 271 CB LYS A 16 2.078 9.814 -5.629 1.00 1.37 C ATOM 272 CG LYS A 16 2.651 10.496 -6.883 1.00 1.68 C ATOM 273 CD LYS A 16 3.530 9.528 -7.689 1.00 2.63 C ATOM 274 CE LYS A 16 4.214 10.205 -8.889 1.00 3.55 C ATOM 275 NZ LYS A 16 3.259 10.659 -9.925 1.00 4.81 N ATOM 0 H LYS A 16 1.534 9.726 -3.130 1.00 1.11 H new ATOM 0 HA LYS A 16 1.570 11.768 -4.921 1.00 1.21 H new ATOM 0 HB2 LYS A 16 2.888 9.524 -4.959 1.00 1.37 H new ATOM 0 HB3 LYS A 16 1.553 8.900 -5.908 1.00 1.37 H new ATOM 0 HG2 LYS A 16 1.835 10.857 -7.509 1.00 1.68 H new ATOM 0 HG3 LYS A 16 3.238 11.367 -6.591 1.00 1.68 H new ATOM 0 HD2 LYS A 16 4.291 9.104 -7.034 1.00 2.63 H new ATOM 0 HD3 LYS A 16 2.918 8.699 -8.045 1.00 2.63 H new ATOM 0 HE2 LYS A 16 4.790 11.060 -8.536 1.00 3.55 H new ATOM 0 HE3 LYS A 16 4.921 9.507 -9.337 1.00 3.55 H new ATOM 0 HZ1 LYS A 16 3.781 11.106 -10.706 1.00 4.81 H new ATOM 0 HZ2 LYS A 16 2.726 9.843 -10.287 1.00 4.81 H new ATOM 0 HZ3 LYS A 16 2.599 11.348 -9.511 1.00 4.81 H new ATOM 289 N LEU A 17 -1.014 9.728 -5.439 1.00 0.86 N ATOM 290 CA LEU A 17 -2.311 9.542 -6.075 1.00 0.78 C ATOM 291 C LEU A 17 -3.466 10.195 -5.293 1.00 0.79 C ATOM 292 O LEU A 17 -4.606 10.170 -5.748 1.00 1.00 O ATOM 293 CB LEU A 17 -2.522 8.042 -6.309 1.00 0.78 C ATOM 294 CG LEU A 17 -1.388 7.387 -7.120 1.00 0.87 C ATOM 295 CD1 LEU A 17 -1.650 5.886 -7.236 1.00 0.97 C ATOM 296 CD2 LEU A 17 -1.257 7.979 -8.529 1.00 1.09 C ATOM 0 H LEU A 17 -0.757 8.963 -4.815 1.00 0.86 H new ATOM 0 HA LEU A 17 -2.315 10.059 -7.034 1.00 0.78 H new ATOM 0 HB2 LEU A 17 -2.608 7.539 -5.346 1.00 0.78 H new ATOM 0 HB3 LEU A 17 -3.467 7.892 -6.832 1.00 0.78 H new ATOM 0 HG LEU A 17 -0.456 7.581 -6.589 1.00 0.87 H new ATOM 0 HD11 LEU A 17 -0.849 5.420 -7.810 1.00 0.97 H new ATOM 0 HD12 LEU A 17 -1.687 5.445 -6.240 1.00 0.97 H new ATOM 0 HD13 LEU A 17 -2.601 5.721 -7.741 1.00 0.97 H new ATOM 0 HD21 LEU A 17 -0.444 7.482 -9.058 1.00 1.09 H new ATOM 0 HD22 LEU A 17 -2.189 7.830 -9.074 1.00 1.09 H new ATOM 0 HD23 LEU A 17 -1.045 9.046 -8.457 1.00 1.09 H new ATOM 308 N LYS A 18 -3.185 10.795 -4.130 1.00 0.79 N ATOM 309 CA LYS A 18 -4.145 11.410 -3.220 1.00 0.82 C ATOM 310 C LYS A 18 -5.318 10.473 -2.891 1.00 0.78 C ATOM 311 O LYS A 18 -6.464 10.921 -2.772 1.00 0.87 O ATOM 312 CB LYS A 18 -4.615 12.781 -3.749 1.00 0.92 C ATOM 313 CG LYS A 18 -3.474 13.785 -3.984 1.00 1.08 C ATOM 314 CD LYS A 18 -2.976 13.775 -5.439 1.00 1.88 C ATOM 315 CE LYS A 18 -1.646 14.522 -5.617 1.00 2.87 C ATOM 316 NZ LYS A 18 -1.752 15.962 -5.307 1.00 3.74 N ATOM 0 H LYS A 18 -2.228 10.866 -3.784 1.00 0.79 H new ATOM 0 HA LYS A 18 -3.631 11.589 -2.276 1.00 0.82 H new ATOM 0 HB2 LYS A 18 -5.153 12.633 -4.685 1.00 0.92 H new ATOM 0 HB3 LYS A 18 -5.322 13.210 -3.039 1.00 0.92 H new ATOM 0 HG2 LYS A 18 -3.817 14.787 -3.727 1.00 1.08 H new ATOM 0 HG3 LYS A 18 -2.644 13.551 -3.317 1.00 1.08 H new ATOM 0 HD2 LYS A 18 -2.855 12.744 -5.770 1.00 1.88 H new ATOM 0 HD3 LYS A 18 -3.731 14.229 -6.080 1.00 1.88 H new ATOM 0 HE2 LYS A 18 -0.892 14.071 -4.972 1.00 2.87 H new ATOM 0 HE3 LYS A 18 -1.301 14.401 -6.644 1.00 2.87 H new ATOM 0 HZ1 LYS A 18 -0.826 16.416 -5.444 1.00 3.74 H new ATOM 0 HZ2 LYS A 18 -2.450 16.403 -5.939 1.00 3.74 H new ATOM 0 HZ3 LYS A 18 -2.054 16.083 -4.319 1.00 3.74 H new ATOM 330 N ILE A 19 -5.048 9.178 -2.709 1.00 0.70 N ATOM 331 CA ILE A 19 -6.121 8.190 -2.558 1.00 0.68 C ATOM 332 C ILE A 19 -6.609 8.139 -1.104 1.00 0.64 C ATOM 333 O ILE A 19 -5.819 8.217 -0.166 1.00 0.67 O ATOM 334 CB ILE A 19 -5.714 6.804 -3.099 1.00 0.64 C ATOM 335 CG1 ILE A 19 -5.437 6.875 -4.609 1.00 0.73 C ATOM 336 CG2 ILE A 19 -6.849 5.795 -2.858 1.00 0.76 C ATOM 337 CD1 ILE A 19 -4.750 5.618 -5.156 1.00 0.76 C ATOM 0 H ILE A 19 -4.105 8.791 -2.663 1.00 0.70 H new ATOM 0 HA ILE A 19 -6.963 8.511 -3.172 1.00 0.68 H new ATOM 0 HB ILE A 19 -4.811 6.487 -2.577 1.00 0.64 H new ATOM 0 HG12 ILE A 19 -6.378 7.026 -5.138 1.00 0.73 H new ATOM 0 HG13 ILE A 19 -4.811 7.743 -4.817 1.00 0.73 H new ATOM 0 HG21 ILE A 19 -6.555 4.818 -3.242 1.00 0.76 H new ATOM 0 HG22 ILE A 19 -7.048 5.719 -1.789 1.00 0.76 H new ATOM 0 HG23 ILE A 19 -7.750 6.131 -3.372 1.00 0.76 H new ATOM 0 HD11 ILE A 19 -4.583 5.732 -6.227 1.00 0.76 H new ATOM 0 HD12 ILE A 19 -3.794 5.478 -4.652 1.00 0.76 H new ATOM 0 HD13 ILE A 19 -5.385 4.750 -4.978 1.00 0.76 H new ATOM 349 N ARG A 20 -7.925 7.996 -0.922 1.00 0.74 N ATOM 350 CA ARG A 20 -8.548 7.822 0.382 1.00 0.83 C ATOM 351 C ARG A 20 -8.326 6.381 0.858 1.00 0.78 C ATOM 352 O ARG A 20 -8.600 5.438 0.117 1.00 0.75 O ATOM 353 CB ARG A 20 -10.054 8.113 0.292 1.00 1.06 C ATOM 354 CG ARG A 20 -10.419 9.585 0.033 1.00 1.54 C ATOM 355 CD ARG A 20 -10.195 10.065 -1.414 1.00 2.60 C ATOM 356 NE ARG A 20 -8.987 10.897 -1.567 1.00 4.05 N ATOM 357 CZ ARG A 20 -8.887 12.185 -1.199 1.00 4.97 C ATOM 358 NH1 ARG A 20 -9.875 12.772 -0.516 1.00 4.60 N ATOM 359 NH2 ARG A 20 -7.790 12.869 -1.527 1.00 6.69 N ATOM 0 H ARG A 20 -8.593 7.999 -1.693 1.00 0.74 H new ATOM 0 HA ARG A 20 -8.099 8.517 1.092 1.00 0.83 H new ATOM 0 HB2 ARG A 20 -10.479 7.503 -0.505 1.00 1.06 H new ATOM 0 HB3 ARG A 20 -10.526 7.796 1.222 1.00 1.06 H new ATOM 0 HG2 ARG A 20 -11.467 9.735 0.292 1.00 1.54 H new ATOM 0 HG3 ARG A 20 -9.832 10.213 0.703 1.00 1.54 H new ATOM 0 HD2 ARG A 20 -10.117 9.198 -2.070 1.00 2.60 H new ATOM 0 HD3 ARG A 20 -11.065 10.635 -1.740 1.00 2.60 H new ATOM 0 HE ARG A 20 -8.165 10.461 -1.984 1.00 4.05 H new ATOM 0 HH11 ARG A 20 -10.711 12.241 -0.271 1.00 4.60 H new ATOM 0 HH12 ARG A 20 -9.793 13.750 -0.240 1.00 4.60 H new ATOM 0 HH21 ARG A 20 -7.042 12.413 -2.050 1.00 6.69 H new ATOM 0 HH22 ARG A 20 -7.699 13.848 -1.255 1.00 6.69 H new ATOM 373 N GLN A 21 -7.864 6.196 2.098 1.00 0.80 N ATOM 374 CA GLN A 21 -7.542 4.881 2.648 1.00 0.79 C ATOM 375 C GLN A 21 -8.705 3.893 2.538 1.00 0.69 C ATOM 376 O GLN A 21 -8.491 2.731 2.207 1.00 0.70 O ATOM 377 CB GLN A 21 -7.075 5.020 4.101 1.00 0.90 C ATOM 378 CG GLN A 21 -5.686 5.665 4.101 1.00 1.25 C ATOM 379 CD GLN A 21 -5.076 5.837 5.483 1.00 1.29 C ATOM 380 OE1 GLN A 21 -4.703 6.947 5.853 1.00 2.58 O ATOM 381 NE2 GLN A 21 -4.903 4.747 6.219 1.00 1.11 N ATOM 0 H GLN A 21 -7.703 6.962 2.752 1.00 0.80 H new ATOM 0 HA GLN A 21 -6.731 4.467 2.048 1.00 0.79 H new ATOM 0 HB2 GLN A 21 -7.777 5.631 4.669 1.00 0.90 H new ATOM 0 HB3 GLN A 21 -7.040 4.043 4.583 1.00 0.90 H new ATOM 0 HG2 GLN A 21 -5.016 5.056 3.494 1.00 1.25 H new ATOM 0 HG3 GLN A 21 -5.752 6.642 3.622 1.00 1.25 H new ATOM 0 HE21 GLN A 21 -5.227 3.843 5.876 1.00 1.11 H new ATOM 0 HE22 GLN A 21 -4.446 4.813 7.128 1.00 1.11 H new ATOM 390 N ALA A 22 -9.931 4.353 2.798 1.00 0.70 N ATOM 391 CA ALA A 22 -11.127 3.535 2.636 1.00 0.78 C ATOM 392 C ALA A 22 -11.204 2.975 1.214 1.00 0.65 C ATOM 393 O ALA A 22 -11.357 1.769 1.006 1.00 0.67 O ATOM 394 CB ALA A 22 -12.367 4.366 2.977 1.00 0.99 C ATOM 0 H ALA A 22 -10.118 5.301 3.126 1.00 0.70 H new ATOM 0 HA ALA A 22 -11.081 2.688 3.320 1.00 0.78 H new ATOM 0 HB1 ALA A 22 -13.260 3.753 2.855 1.00 0.99 H new ATOM 0 HB2 ALA A 22 -12.301 4.711 4.009 1.00 0.99 H new ATOM 0 HB3 ALA A 22 -12.423 5.226 2.310 1.00 0.99 H new ATOM 400 N ALA A 23 -11.065 3.867 0.229 1.00 0.64 N ATOM 401 CA ALA A 23 -11.096 3.485 -1.171 1.00 0.60 C ATOM 402 C ALA A 23 -9.983 2.479 -1.448 1.00 0.55 C ATOM 403 O ALA A 23 -10.260 1.426 -2.026 1.00 0.58 O ATOM 404 CB ALA A 23 -10.984 4.713 -2.080 1.00 0.65 C ATOM 0 H ALA A 23 -10.929 4.866 0.386 1.00 0.64 H new ATOM 0 HA ALA A 23 -12.054 3.014 -1.391 1.00 0.60 H new ATOM 0 HB1 ALA A 23 -11.010 4.397 -3.123 1.00 0.65 H new ATOM 0 HB2 ALA A 23 -11.817 5.388 -1.884 1.00 0.65 H new ATOM 0 HB3 ALA A 23 -10.045 5.229 -1.880 1.00 0.65 H new ATOM 410 N LEU A 24 -8.756 2.816 -1.026 1.00 0.54 N ATOM 411 CA LEU A 24 -7.552 2.009 -1.192 1.00 0.48 C ATOM 412 C LEU A 24 -7.799 0.586 -0.683 1.00 0.42 C ATOM 413 O LEU A 24 -7.632 -0.377 -1.427 1.00 0.45 O ATOM 414 CB LEU A 24 -6.373 2.674 -0.452 1.00 0.58 C ATOM 415 CG LEU A 24 -4.968 2.347 -0.994 1.00 0.81 C ATOM 416 CD1 LEU A 24 -4.755 0.875 -1.333 1.00 1.34 C ATOM 417 CD2 LEU A 24 -4.638 3.165 -2.245 1.00 2.52 C ATOM 0 H LEU A 24 -8.574 3.695 -0.541 1.00 0.54 H new ATOM 0 HA LEU A 24 -7.298 1.946 -2.250 1.00 0.48 H new ATOM 0 HB2 LEU A 24 -6.512 3.755 -0.485 1.00 0.58 H new ATOM 0 HB3 LEU A 24 -6.415 2.379 0.597 1.00 0.58 H new ATOM 0 HG LEU A 24 -4.302 2.608 -0.171 1.00 0.81 H new ATOM 0 HD11 LEU A 24 -3.742 0.731 -1.707 1.00 1.34 H new ATOM 0 HD12 LEU A 24 -4.900 0.271 -0.438 1.00 1.34 H new ATOM 0 HD13 LEU A 24 -5.471 0.570 -2.097 1.00 1.34 H new ATOM 0 HD21 LEU A 24 -3.639 2.906 -2.596 1.00 2.52 H new ATOM 0 HD22 LEU A 24 -5.366 2.945 -3.026 1.00 2.52 H new ATOM 0 HD23 LEU A 24 -4.673 4.228 -2.005 1.00 2.52 H new ATOM 429 N GLY A 25 -8.228 0.453 0.576 1.00 0.35 N ATOM 430 CA GLY A 25 -8.542 -0.830 1.188 1.00 0.32 C ATOM 431 C GLY A 25 -9.435 -1.647 0.266 1.00 0.37 C ATOM 432 O GLY A 25 -9.116 -2.783 -0.081 1.00 0.43 O ATOM 0 H GLY A 25 -8.367 1.247 1.202 1.00 0.35 H new ATOM 0 HA2 GLY A 25 -7.622 -1.377 1.395 1.00 0.32 H new ATOM 0 HA3 GLY A 25 -9.041 -0.673 2.144 1.00 0.32 H new ATOM 436 N LYS A 26 -10.526 -1.031 -0.186 1.00 0.41 N ATOM 437 CA LYS A 26 -11.461 -1.662 -1.100 1.00 0.54 C ATOM 438 C LYS A 26 -10.827 -1.953 -2.475 1.00 0.57 C ATOM 439 O LYS A 26 -11.192 -2.940 -3.103 1.00 0.79 O ATOM 440 CB LYS A 26 -12.741 -0.810 -1.115 1.00 0.70 C ATOM 441 CG LYS A 26 -13.903 -1.354 -1.958 1.00 1.63 C ATOM 442 CD LYS A 26 -13.852 -1.080 -3.470 1.00 2.34 C ATOM 443 CE LYS A 26 -13.616 0.394 -3.838 1.00 3.46 C ATOM 444 NZ LYS A 26 -12.183 0.754 -3.902 1.00 4.83 N ATOM 0 H LYS A 26 -10.782 -0.079 0.075 1.00 0.41 H new ATOM 0 HA LYS A 26 -11.739 -2.660 -0.761 1.00 0.54 H new ATOM 0 HB2 LYS A 26 -13.087 -0.693 -0.088 1.00 0.70 H new ATOM 0 HB3 LYS A 26 -12.487 0.185 -1.482 1.00 0.70 H new ATOM 0 HG2 LYS A 26 -13.954 -2.433 -1.810 1.00 1.63 H new ATOM 0 HG3 LYS A 26 -14.831 -0.935 -1.568 1.00 1.63 H new ATOM 0 HD2 LYS A 26 -13.059 -1.684 -3.910 1.00 2.34 H new ATOM 0 HD3 LYS A 26 -14.789 -1.409 -3.919 1.00 2.34 H new ATOM 0 HE2 LYS A 26 -14.080 0.600 -4.803 1.00 3.46 H new ATOM 0 HE3 LYS A 26 -14.112 1.029 -3.104 1.00 3.46 H new ATOM 0 HZ1 LYS A 26 -12.060 1.581 -4.520 1.00 4.83 H new ATOM 0 HZ2 LYS A 26 -11.839 0.981 -2.947 1.00 4.83 H new ATOM 0 HZ3 LYS A 26 -11.641 -0.047 -4.284 1.00 4.83 H new ATOM 458 N MET A 27 -9.902 -1.118 -2.975 1.00 0.43 N ATOM 459 CA MET A 27 -9.180 -1.403 -4.220 1.00 0.47 C ATOM 460 C MET A 27 -8.338 -2.677 -4.078 1.00 0.56 C ATOM 461 O MET A 27 -8.368 -3.535 -4.955 1.00 0.80 O ATOM 462 CB MET A 27 -8.271 -0.232 -4.648 1.00 0.73 C ATOM 463 CG MET A 27 -9.030 1.028 -5.078 1.00 1.26 C ATOM 464 SD MET A 27 -8.055 2.544 -5.239 1.00 1.14 S ATOM 465 CE MET A 27 -7.090 2.170 -6.711 1.00 1.74 C ATOM 0 H MET A 27 -9.638 -0.238 -2.532 1.00 0.43 H new ATOM 0 HA MET A 27 -9.934 -1.546 -4.994 1.00 0.47 H new ATOM 0 HB2 MET A 27 -7.609 0.021 -3.820 1.00 0.73 H new ATOM 0 HB3 MET A 27 -7.638 -0.561 -5.473 1.00 0.73 H new ATOM 0 HG2 MET A 27 -9.509 0.827 -6.036 1.00 1.26 H new ATOM 0 HG3 MET A 27 -9.826 1.210 -4.356 1.00 1.26 H new ATOM 0 HE1 MET A 27 -6.437 3.011 -6.941 1.00 1.74 H new ATOM 0 HE2 MET A 27 -6.487 1.280 -6.534 1.00 1.74 H new ATOM 0 HE3 MET A 27 -7.762 1.992 -7.551 1.00 1.74 H new ATOM 475 N VAL A 28 -7.557 -2.774 -3.000 1.00 0.50 N ATOM 476 CA VAL A 28 -6.653 -3.901 -2.772 1.00 0.57 C ATOM 477 C VAL A 28 -7.457 -5.159 -2.442 1.00 0.62 C ATOM 478 O VAL A 28 -7.127 -6.249 -2.900 1.00 0.77 O ATOM 479 CB VAL A 28 -5.670 -3.563 -1.638 1.00 0.52 C ATOM 480 CG1 VAL A 28 -4.679 -4.700 -1.355 1.00 0.59 C ATOM 481 CG2 VAL A 28 -4.836 -2.339 -2.011 1.00 0.56 C ATOM 0 H VAL A 28 -7.534 -2.072 -2.260 1.00 0.50 H new ATOM 0 HA VAL A 28 -6.079 -4.092 -3.679 1.00 0.57 H new ATOM 0 HB VAL A 28 -6.283 -3.386 -0.754 1.00 0.52 H new ATOM 0 HG11 VAL A 28 -4.010 -4.407 -0.546 1.00 0.59 H new ATOM 0 HG12 VAL A 28 -5.227 -5.597 -1.065 1.00 0.59 H new ATOM 0 HG13 VAL A 28 -4.095 -4.906 -2.252 1.00 0.59 H new ATOM 0 HG21 VAL A 28 -4.144 -2.110 -1.201 1.00 0.56 H new ATOM 0 HG22 VAL A 28 -4.273 -2.546 -2.921 1.00 0.56 H new ATOM 0 HG23 VAL A 28 -5.495 -1.487 -2.178 1.00 0.56 H new ATOM 491 N GLY A 29 -8.487 -4.994 -1.613 1.00 0.64 N ATOM 492 CA GLY A 29 -9.253 -6.075 -1.021 1.00 0.73 C ATOM 493 C GLY A 29 -8.765 -6.348 0.400 1.00 0.66 C ATOM 494 O GLY A 29 -8.581 -7.501 0.778 1.00 0.77 O ATOM 0 H GLY A 29 -8.817 -4.071 -1.330 1.00 0.64 H new ATOM 0 HA2 GLY A 29 -10.312 -5.815 -1.007 1.00 0.73 H new ATOM 0 HA3 GLY A 29 -9.154 -6.976 -1.627 1.00 0.73 H new ATOM 498 N VAL A 30 -8.588 -5.290 1.201 1.00 0.51 N ATOM 499 CA VAL A 30 -8.385 -5.394 2.640 1.00 0.50 C ATOM 500 C VAL A 30 -9.298 -4.384 3.336 1.00 0.51 C ATOM 501 O VAL A 30 -9.695 -3.380 2.744 1.00 0.43 O ATOM 502 CB VAL A 30 -6.913 -5.166 3.044 1.00 0.49 C ATOM 503 CG1 VAL A 30 -5.914 -6.107 2.370 1.00 0.53 C ATOM 504 CG2 VAL A 30 -6.432 -3.738 2.783 1.00 0.46 C ATOM 0 H VAL A 30 -8.583 -4.329 0.858 1.00 0.51 H new ATOM 0 HA VAL A 30 -8.636 -6.408 2.952 1.00 0.50 H new ATOM 0 HB VAL A 30 -6.930 -5.375 4.114 1.00 0.49 H new ATOM 0 HG11 VAL A 30 -4.906 -5.874 2.713 1.00 0.53 H new ATOM 0 HG12 VAL A 30 -6.155 -7.138 2.627 1.00 0.53 H new ATOM 0 HG13 VAL A 30 -5.967 -5.980 1.289 1.00 0.53 H new ATOM 0 HG21 VAL A 30 -5.390 -3.644 3.088 1.00 0.46 H new ATOM 0 HG22 VAL A 30 -6.520 -3.513 1.720 1.00 0.46 H new ATOM 0 HG23 VAL A 30 -7.042 -3.038 3.354 1.00 0.46 H new ATOM 514 N SER A 31 -9.597 -4.612 4.614 1.00 0.78 N ATOM 515 CA SER A 31 -10.202 -3.611 5.472 1.00 0.69 C ATOM 516 C SER A 31 -9.250 -2.417 5.575 1.00 0.62 C ATOM 517 O SER A 31 -8.061 -2.624 5.807 1.00 0.88 O ATOM 518 CB SER A 31 -10.395 -4.256 6.848 1.00 0.71 C ATOM 519 OG SER A 31 -9.221 -4.980 7.174 1.00 0.96 O ATOM 0 H SER A 31 -9.423 -5.503 5.080 1.00 0.78 H new ATOM 0 HA SER A 31 -11.158 -3.264 5.080 1.00 0.69 H new ATOM 0 HB2 SER A 31 -10.590 -3.492 7.600 1.00 0.71 H new ATOM 0 HB3 SER A 31 -11.259 -4.920 6.837 1.00 0.71 H new ATOM 0 HG SER A 31 -8.433 -4.428 6.985 1.00 0.96 H new ATOM 525 N ASN A 32 -9.753 -1.184 5.451 1.00 0.53 N ATOM 526 CA ASN A 32 -8.936 0.034 5.485 1.00 0.74 C ATOM 527 C ASN A 32 -7.968 0.084 6.677 1.00 0.69 C ATOM 528 O ASN A 32 -6.855 0.595 6.564 1.00 0.77 O ATOM 529 CB ASN A 32 -9.823 1.286 5.442 1.00 1.10 C ATOM 530 CG ASN A 32 -10.234 1.772 6.830 1.00 1.29 C ATOM 531 OD1 ASN A 32 -9.618 2.679 7.378 1.00 2.39 O ATOM 532 ND2 ASN A 32 -11.262 1.169 7.419 1.00 2.08 N ATOM 0 H ASN A 32 -10.748 -1.002 5.323 1.00 0.53 H new ATOM 0 HA ASN A 32 -8.313 0.012 4.591 1.00 0.74 H new ATOM 0 HB2 ASN A 32 -9.290 2.085 4.926 1.00 1.10 H new ATOM 0 HB3 ASN A 32 -10.718 1.071 4.858 1.00 1.10 H new ATOM 0 HD21 ASN A 32 -11.557 1.458 8.352 1.00 2.08 H new ATOM 0 HD22 ASN A 32 -11.756 0.417 6.938 1.00 2.08 H new ATOM 539 N VAL A 33 -8.379 -0.468 7.820 1.00 0.67 N ATOM 540 CA VAL A 33 -7.511 -0.607 8.978 1.00 0.77 C ATOM 541 C VAL A 33 -6.198 -1.271 8.569 1.00 0.66 C ATOM 542 O VAL A 33 -5.142 -0.766 8.923 1.00 0.71 O ATOM 543 CB VAL A 33 -8.232 -1.409 10.076 1.00 0.88 C ATOM 544 CG1 VAL A 33 -7.278 -1.795 11.215 1.00 1.01 C ATOM 545 CG2 VAL A 33 -9.405 -0.600 10.645 1.00 1.01 C ATOM 0 H VAL A 33 -9.322 -0.829 7.963 1.00 0.67 H new ATOM 0 HA VAL A 33 -7.275 0.378 9.380 1.00 0.77 H new ATOM 0 HB VAL A 33 -8.606 -2.324 9.617 1.00 0.88 H new ATOM 0 HG11 VAL A 33 -7.824 -2.360 11.971 1.00 1.01 H new ATOM 0 HG12 VAL A 33 -6.468 -2.407 10.819 1.00 1.01 H new ATOM 0 HG13 VAL A 33 -6.865 -0.892 11.665 1.00 1.01 H new ATOM 0 HG21 VAL A 33 -9.905 -1.180 11.420 1.00 1.01 H new ATOM 0 HG22 VAL A 33 -9.032 0.331 11.072 1.00 1.01 H new ATOM 0 HG23 VAL A 33 -10.113 -0.375 9.847 1.00 1.01 H new ATOM 555 N ALA A 34 -6.244 -2.370 7.813 1.00 0.55 N ATOM 556 CA ALA A 34 -5.045 -3.070 7.372 1.00 0.47 C ATOM 557 C ALA A 34 -4.126 -2.135 6.583 1.00 0.42 C ATOM 558 O ALA A 34 -2.929 -2.085 6.848 1.00 0.45 O ATOM 559 CB ALA A 34 -5.414 -4.305 6.551 1.00 0.43 C ATOM 0 H ALA A 34 -7.114 -2.796 7.492 1.00 0.55 H new ATOM 0 HA ALA A 34 -4.499 -3.403 8.255 1.00 0.47 H new ATOM 0 HB1 ALA A 34 -4.505 -4.814 6.231 1.00 0.43 H new ATOM 0 HB2 ALA A 34 -6.013 -4.981 7.161 1.00 0.43 H new ATOM 0 HB3 ALA A 34 -5.987 -4.002 5.675 1.00 0.43 H new ATOM 565 N ILE A 35 -4.685 -1.353 5.648 1.00 0.40 N ATOM 566 CA ILE A 35 -3.929 -0.300 4.967 1.00 0.48 C ATOM 567 C ILE A 35 -3.224 0.593 5.990 1.00 0.63 C ATOM 568 O ILE A 35 -2.081 0.989 5.778 1.00 0.80 O ATOM 569 CB ILE A 35 -4.813 0.560 4.042 1.00 0.51 C ATOM 570 CG1 ILE A 35 -5.584 -0.237 2.982 1.00 0.42 C ATOM 571 CG2 ILE A 35 -3.977 1.643 3.351 1.00 0.65 C ATOM 572 CD1 ILE A 35 -4.678 -0.976 1.993 1.00 0.46 C ATOM 0 H ILE A 35 -5.657 -1.432 5.349 1.00 0.40 H new ATOM 0 HA ILE A 35 -3.189 -0.797 4.339 1.00 0.48 H new ATOM 0 HB ILE A 35 -5.559 1.009 4.698 1.00 0.51 H new ATOM 0 HG12 ILE A 35 -6.229 -0.960 3.481 1.00 0.42 H new ATOM 0 HG13 ILE A 35 -6.233 0.442 2.430 1.00 0.42 H new ATOM 0 HG21 ILE A 35 -4.619 2.239 2.702 1.00 0.65 H new ATOM 0 HG22 ILE A 35 -3.522 2.287 4.104 1.00 0.65 H new ATOM 0 HG23 ILE A 35 -3.195 1.174 2.755 1.00 0.65 H new ATOM 0 HD11 ILE A 35 -5.291 -1.518 1.273 1.00 0.46 H new ATOM 0 HD12 ILE A 35 -4.051 -0.257 1.467 1.00 0.46 H new ATOM 0 HD13 ILE A 35 -4.047 -1.680 2.534 1.00 0.46 H new ATOM 584 N SER A 36 -3.905 0.934 7.085 1.00 0.63 N ATOM 585 CA SER A 36 -3.297 1.704 8.161 1.00 0.77 C ATOM 586 C SER A 36 -2.182 0.916 8.870 1.00 0.72 C ATOM 587 O SER A 36 -1.077 1.423 9.041 1.00 0.88 O ATOM 588 CB SER A 36 -4.370 2.219 9.131 1.00 0.94 C ATOM 589 OG SER A 36 -3.884 3.351 9.846 1.00 1.22 O ATOM 0 H SER A 36 -4.881 0.686 7.246 1.00 0.63 H new ATOM 0 HA SER A 36 -2.813 2.577 7.723 1.00 0.77 H new ATOM 0 HB2 SER A 36 -5.271 2.488 8.579 1.00 0.94 H new ATOM 0 HB3 SER A 36 -4.648 1.430 9.830 1.00 0.94 H new ATOM 0 HG SER A 36 -3.426 3.957 9.227 1.00 1.22 H new ATOM 595 N GLN A 37 -2.439 -0.329 9.278 1.00 0.59 N ATOM 596 CA GLN A 37 -1.433 -1.186 9.904 1.00 0.60 C ATOM 597 C GLN A 37 -0.164 -1.238 9.044 1.00 0.58 C ATOM 598 O GLN A 37 0.958 -1.178 9.550 1.00 0.72 O ATOM 599 CB GLN A 37 -1.998 -2.590 10.145 1.00 0.64 C ATOM 600 CG GLN A 37 -3.227 -2.573 11.062 1.00 0.80 C ATOM 601 CD GLN A 37 -3.647 -3.983 11.456 1.00 1.32 C ATOM 602 OE1 GLN A 37 -4.375 -4.642 10.720 1.00 2.49 O ATOM 603 NE2 GLN A 37 -3.205 -4.454 12.615 1.00 1.67 N ATOM 0 H GLN A 37 -3.353 -0.771 9.183 1.00 0.59 H new ATOM 0 HA GLN A 37 -1.166 -0.762 10.872 1.00 0.60 H new ATOM 0 HB2 GLN A 37 -2.267 -3.040 9.189 1.00 0.64 H new ATOM 0 HB3 GLN A 37 -1.226 -3.219 10.588 1.00 0.64 H new ATOM 0 HG2 GLN A 37 -3.006 -1.994 11.959 1.00 0.80 H new ATOM 0 HG3 GLN A 37 -4.053 -2.074 10.556 1.00 0.80 H new ATOM 0 HE21 GLN A 37 -2.601 -3.879 13.202 1.00 1.67 H new ATOM 0 HE22 GLN A 37 -3.469 -5.391 12.919 1.00 1.67 H new ATOM 612 N TRP A 38 -0.365 -1.313 7.730 1.00 0.52 N ATOM 613 CA TRP A 38 0.678 -1.208 6.731 1.00 0.56 C ATOM 614 C TRP A 38 1.325 0.182 6.725 1.00 0.65 C ATOM 615 O TRP A 38 2.545 0.279 6.804 1.00 0.77 O ATOM 616 CB TRP A 38 0.097 -1.632 5.379 1.00 0.49 C ATOM 617 CG TRP A 38 -0.346 -3.059 5.275 1.00 0.43 C ATOM 618 CD1 TRP A 38 -0.026 -4.091 6.090 1.00 0.47 C ATOM 619 CD2 TRP A 38 -1.154 -3.631 4.217 1.00 0.42 C ATOM 620 NE1 TRP A 38 -0.511 -5.267 5.553 1.00 0.47 N ATOM 621 CE2 TRP A 38 -1.194 -5.043 4.375 1.00 0.45 C ATOM 622 CE3 TRP A 38 -1.790 -3.085 3.094 1.00 0.46 C ATOM 623 CZ2 TRP A 38 -1.805 -5.875 3.427 1.00 0.51 C ATOM 624 CZ3 TRP A 38 -2.397 -3.900 2.125 1.00 0.53 C ATOM 625 CH2 TRP A 38 -2.418 -5.298 2.299 1.00 0.55 C ATOM 0 H TRP A 38 -1.291 -1.453 7.326 1.00 0.52 H new ATOM 0 HA TRP A 38 1.500 -1.883 6.970 1.00 0.56 H new ATOM 0 HB2 TRP A 38 -0.755 -0.990 5.154 1.00 0.49 H new ATOM 0 HB3 TRP A 38 0.847 -1.448 4.610 1.00 0.49 H new ATOM 0 HD1 TRP A 38 0.523 -4.008 7.016 1.00 0.47 H new ATOM 0 HE1 TRP A 38 -0.381 -6.187 5.974 1.00 0.47 H new ATOM 0 HE3 TRP A 38 -1.814 -2.012 2.971 1.00 0.46 H new ATOM 0 HZ2 TRP A 38 -1.805 -6.947 3.560 1.00 0.51 H new ATOM 0 HZ3 TRP A 38 -2.846 -3.457 1.249 1.00 0.53 H new ATOM 0 HH2 TRP A 38 -2.904 -5.926 1.567 1.00 0.55 H new ATOM 636 N GLU A 39 0.546 1.267 6.651 1.00 0.64 N ATOM 637 CA GLU A 39 1.081 2.629 6.570 1.00 0.84 C ATOM 638 C GLU A 39 1.938 3.007 7.782 1.00 0.91 C ATOM 639 O GLU A 39 2.857 3.813 7.665 1.00 1.13 O ATOM 640 CB GLU A 39 -0.036 3.646 6.298 1.00 1.06 C ATOM 641 CG GLU A 39 -0.606 4.379 7.520 1.00 1.60 C ATOM 642 CD GLU A 39 -1.889 5.098 7.164 1.00 1.83 C ATOM 643 OE1 GLU A 39 -1.877 5.743 6.085 1.00 1.85 O ATOM 644 OE2 GLU A 39 -2.869 4.991 7.937 1.00 3.03 O ATOM 0 H GLU A 39 -0.473 1.225 6.646 1.00 0.64 H new ATOM 0 HA GLU A 39 1.760 2.654 5.718 1.00 0.84 H new ATOM 0 HB2 GLU A 39 0.344 4.391 5.599 1.00 1.06 H new ATOM 0 HB3 GLU A 39 -0.855 3.128 5.798 1.00 1.06 H new ATOM 0 HG2 GLU A 39 -0.794 3.666 8.323 1.00 1.60 H new ATOM 0 HG3 GLU A 39 0.126 5.095 7.894 1.00 1.60 H new ATOM 651 N ARG A 40 1.616 2.439 8.946 1.00 0.89 N ATOM 652 CA ARG A 40 2.377 2.621 10.176 1.00 1.04 C ATOM 653 C ARG A 40 3.629 1.737 10.202 1.00 1.44 C ATOM 654 O ARG A 40 4.437 1.865 11.121 1.00 1.88 O ATOM 655 CB ARG A 40 1.509 2.209 11.366 1.00 1.50 C ATOM 656 CG ARG A 40 0.188 2.980 11.492 1.00 1.42 C ATOM 657 CD ARG A 40 -0.801 2.115 12.283 1.00 2.21 C ATOM 658 NE ARG A 40 -2.196 2.458 11.990 1.00 3.12 N ATOM 659 CZ ARG A 40 -3.250 1.891 12.592 1.00 4.15 C ATOM 660 NH1 ARG A 40 -3.088 0.904 13.480 1.00 4.48 N ATOM 661 NH2 ARG A 40 -4.469 2.328 12.268 1.00 5.54 N ATOM 0 H ARG A 40 0.805 1.830 9.058 1.00 0.89 H new ATOM 0 HA ARG A 40 2.671 3.669 10.229 1.00 1.04 H new ATOM 0 HB2 ARG A 40 1.287 1.145 11.285 1.00 1.50 H new ATOM 0 HB3 ARG A 40 2.083 2.346 12.282 1.00 1.50 H new ATOM 0 HG2 ARG A 40 0.350 3.931 11.999 1.00 1.42 H new ATOM 0 HG3 ARG A 40 -0.213 3.209 10.505 1.00 1.42 H new ATOM 0 HD2 ARG A 40 -0.630 1.064 12.048 1.00 2.21 H new ATOM 0 HD3 ARG A 40 -0.615 2.238 13.350 1.00 2.21 H new ATOM 0 HE ARG A 40 -2.375 3.172 11.284 1.00 3.12 H new ATOM 0 HH11 ARG A 40 -2.151 0.572 13.708 1.00 4.48 H new ATOM 0 HH12 ARG A 40 -3.902 0.483 13.929 1.00 4.48 H new ATOM 0 HH21 ARG A 40 -4.577 3.073 11.580 1.00 5.54 H new ATOM 0 HH22 ARG A 40 -5.292 1.917 12.709 1.00 5.54 H new ATOM 675 N SER A 41 3.752 0.780 9.277 1.00 1.59 N ATOM 676 CA SER A 41 4.683 -0.330 9.403 1.00 2.07 C ATOM 677 C SER A 41 4.497 -1.052 10.739 1.00 1.46 C ATOM 678 O SER A 41 5.464 -1.487 11.360 1.00 1.59 O ATOM 679 CB SER A 41 6.113 0.142 9.173 1.00 3.20 C ATOM 680 OG SER A 41 6.212 0.761 7.904 1.00 4.73 O ATOM 0 H SER A 41 3.203 0.760 8.418 1.00 1.59 H new ATOM 0 HA SER A 41 4.467 -1.064 8.627 1.00 2.07 H new ATOM 0 HB2 SER A 41 6.405 0.844 9.954 1.00 3.20 H new ATOM 0 HB3 SER A 41 6.799 -0.703 9.231 1.00 3.20 H new ATOM 0 HG SER A 41 6.053 1.724 7.996 1.00 4.73 H new ATOM 686 N GLU A 42 3.238 -1.188 11.165 1.00 1.27 N ATOM 687 CA GLU A 42 2.847 -2.003 12.307 1.00 1.42 C ATOM 688 C GLU A 42 2.842 -3.459 11.824 1.00 1.28 C ATOM 689 O GLU A 42 3.283 -4.360 12.535 1.00 1.59 O ATOM 690 CB GLU A 42 1.501 -1.482 12.856 1.00 1.96 C ATOM 691 CG GLU A 42 0.463 -2.529 13.281 1.00 1.67 C ATOM 692 CD GLU A 42 -0.853 -1.895 13.721 1.00 1.90 C ATOM 693 OE1 GLU A 42 -0.957 -0.647 13.691 1.00 2.43 O ATOM 694 OE2 GLU A 42 -1.778 -2.674 14.029 1.00 2.68 O ATOM 0 H GLU A 42 2.450 -0.723 10.713 1.00 1.27 H new ATOM 0 HA GLU A 42 3.535 -1.944 13.150 1.00 1.42 H new ATOM 0 HB2 GLU A 42 1.711 -0.846 13.716 1.00 1.96 H new ATOM 0 HB3 GLU A 42 1.048 -0.848 12.094 1.00 1.96 H new ATOM 0 HG2 GLU A 42 0.276 -3.210 12.450 1.00 1.67 H new ATOM 0 HG3 GLU A 42 0.867 -3.127 14.098 1.00 1.67 H new ATOM 701 N THR A 43 2.407 -3.672 10.578 1.00 1.12 N ATOM 702 CA THR A 43 2.710 -4.863 9.793 1.00 1.10 C ATOM 703 C THR A 43 3.087 -4.382 8.387 1.00 0.97 C ATOM 704 O THR A 43 3.130 -3.175 8.156 1.00 0.98 O ATOM 705 CB THR A 43 1.495 -5.806 9.782 1.00 1.09 C ATOM 706 OG1 THR A 43 0.347 -5.099 9.368 1.00 0.93 O ATOM 707 CG2 THR A 43 1.226 -6.402 11.167 1.00 1.42 C ATOM 0 H THR A 43 1.821 -3.002 10.080 1.00 1.12 H new ATOM 0 HA THR A 43 3.537 -5.432 10.218 1.00 1.10 H new ATOM 0 HB THR A 43 1.719 -6.618 9.090 1.00 1.09 H new ATOM 0 HG1 THR A 43 -0.424 -5.703 9.361 1.00 0.93 H new ATOM 0 HG21 THR A 43 0.360 -7.062 11.117 1.00 1.42 H new ATOM 0 HG22 THR A 43 2.097 -6.970 11.494 1.00 1.42 H new ATOM 0 HG23 THR A 43 1.029 -5.599 11.877 1.00 1.42 H new ATOM 715 N GLU A 44 3.321 -5.296 7.442 1.00 1.01 N ATOM 716 CA GLU A 44 3.449 -4.991 6.025 1.00 1.06 C ATOM 717 C GLU A 44 2.927 -6.193 5.227 1.00 0.74 C ATOM 718 O GLU A 44 2.838 -7.288 5.783 1.00 0.93 O ATOM 719 CB GLU A 44 4.886 -4.566 5.681 1.00 1.79 C ATOM 720 CG GLU A 44 6.025 -5.379 6.303 1.00 2.17 C ATOM 721 CD GLU A 44 7.367 -4.895 5.756 1.00 3.03 C ATOM 722 OE1 GLU A 44 7.501 -3.663 5.573 1.00 3.74 O ATOM 723 OE2 GLU A 44 8.231 -5.760 5.507 1.00 3.85 O ATOM 0 H GLU A 44 3.428 -6.289 7.651 1.00 1.01 H new ATOM 0 HA GLU A 44 2.840 -4.130 5.749 1.00 1.06 H new ATOM 0 HB2 GLU A 44 4.998 -4.602 4.597 1.00 1.79 H new ATOM 0 HB3 GLU A 44 5.011 -3.525 5.980 1.00 1.79 H new ATOM 0 HG2 GLU A 44 6.006 -5.277 7.388 1.00 2.17 H new ATOM 0 HG3 GLU A 44 5.892 -6.438 6.080 1.00 2.17 H new ATOM 730 N PRO A 45 2.501 -5.993 3.968 1.00 0.60 N ATOM 731 CA PRO A 45 1.977 -7.055 3.115 1.00 0.58 C ATOM 732 C PRO A 45 3.070 -8.069 2.755 1.00 0.61 C ATOM 733 O PRO A 45 4.257 -7.757 2.825 1.00 0.79 O ATOM 734 CB PRO A 45 1.518 -6.344 1.843 1.00 0.74 C ATOM 735 CG PRO A 45 2.416 -5.109 1.788 1.00 0.78 C ATOM 736 CD PRO A 45 2.493 -4.724 3.257 1.00 0.80 C ATOM 0 HA PRO A 45 1.179 -7.605 3.614 1.00 0.58 H new ATOM 0 HB2 PRO A 45 1.645 -6.973 0.962 1.00 0.74 H new ATOM 0 HB3 PRO A 45 0.463 -6.073 1.892 1.00 0.74 H new ATOM 0 HG2 PRO A 45 3.398 -5.334 1.371 1.00 0.78 H new ATOM 0 HG3 PRO A 45 1.985 -4.315 1.178 1.00 0.78 H new ATOM 0 HD2 PRO A 45 3.392 -4.145 3.469 1.00 0.80 H new ATOM 0 HD3 PRO A 45 1.642 -4.110 3.551 1.00 0.80 H new ATOM 744 N ASN A 46 2.664 -9.253 2.285 1.00 0.60 N ATOM 745 CA ASN A 46 3.532 -10.238 1.643 1.00 0.66 C ATOM 746 C ASN A 46 3.216 -10.316 0.153 1.00 0.64 C ATOM 747 O ASN A 46 2.277 -9.679 -0.303 1.00 0.59 O ATOM 748 CB ASN A 46 3.336 -11.616 2.288 1.00 0.84 C ATOM 749 CG ASN A 46 1.945 -12.192 2.007 1.00 1.07 C ATOM 750 OD1 ASN A 46 0.983 -11.456 1.806 1.00 1.45 O ATOM 751 ND2 ASN A 46 1.824 -13.515 1.967 1.00 1.89 N ATOM 0 H ASN A 46 1.693 -9.559 2.344 1.00 0.60 H new ATOM 0 HA ASN A 46 4.569 -9.930 1.774 1.00 0.66 H new ATOM 0 HB2 ASN A 46 4.095 -12.303 1.912 1.00 0.84 H new ATOM 0 HB3 ASN A 46 3.484 -11.536 3.365 1.00 0.84 H new ATOM 0 HD21 ASN A 46 0.918 -13.938 1.766 1.00 1.89 H new ATOM 0 HD22 ASN A 46 2.637 -14.107 2.137 1.00 1.89 H new ATOM 758 N GLY A 47 3.997 -11.104 -0.592 1.00 0.71 N ATOM 759 CA GLY A 47 4.031 -11.168 -2.054 1.00 0.71 C ATOM 760 C GLY A 47 2.718 -10.827 -2.767 1.00 0.65 C ATOM 761 O GLY A 47 2.641 -9.825 -3.476 1.00 0.58 O ATOM 0 H GLY A 47 4.660 -11.751 -0.165 1.00 0.71 H new ATOM 0 HA2 GLY A 47 4.804 -10.487 -2.411 1.00 0.71 H new ATOM 0 HA3 GLY A 47 4.332 -12.174 -2.348 1.00 0.71 H new ATOM 765 N GLU A 48 1.690 -11.664 -2.595 1.00 0.71 N ATOM 766 CA GLU A 48 0.403 -11.470 -3.255 1.00 0.71 C ATOM 767 C GLU A 48 -0.142 -10.085 -2.903 1.00 0.64 C ATOM 768 O GLU A 48 -0.447 -9.270 -3.776 1.00 0.69 O ATOM 769 CB GLU A 48 -0.555 -12.603 -2.847 1.00 0.85 C ATOM 770 CG GLU A 48 -1.856 -12.628 -3.669 1.00 1.68 C ATOM 771 CD GLU A 48 -2.799 -11.465 -3.374 1.00 3.19 C ATOM 772 OE1 GLU A 48 -2.824 -11.039 -2.198 1.00 3.66 O ATOM 773 OE2 GLU A 48 -3.463 -11.016 -4.330 1.00 4.84 O ATOM 0 H GLU A 48 1.730 -12.489 -1.997 1.00 0.71 H new ATOM 0 HA GLU A 48 0.514 -11.512 -4.339 1.00 0.71 H new ATOM 0 HB2 GLU A 48 -0.044 -13.559 -2.960 1.00 0.85 H new ATOM 0 HB3 GLU A 48 -0.803 -12.497 -1.791 1.00 0.85 H new ATOM 0 HG2 GLU A 48 -1.604 -12.618 -4.729 1.00 1.68 H new ATOM 0 HG3 GLU A 48 -2.379 -13.565 -3.474 1.00 1.68 H new ATOM 780 N ASN A 49 -0.216 -9.801 -1.604 1.00 0.59 N ATOM 781 CA ASN A 49 -0.774 -8.550 -1.136 1.00 0.54 C ATOM 782 C ASN A 49 0.054 -7.391 -1.679 1.00 0.47 C ATOM 783 O ASN A 49 -0.523 -6.419 -2.131 1.00 0.55 O ATOM 784 CB ASN A 49 -0.866 -8.511 0.395 1.00 0.57 C ATOM 785 CG ASN A 49 -2.074 -9.223 1.007 1.00 0.81 C ATOM 786 OD1 ASN A 49 -2.363 -9.005 2.179 1.00 1.35 O ATOM 787 ND2 ASN A 49 -2.813 -10.052 0.277 1.00 0.80 N ATOM 0 H ASN A 49 0.105 -10.425 -0.864 1.00 0.59 H new ATOM 0 HA ASN A 49 -1.794 -8.458 -1.510 1.00 0.54 H new ATOM 0 HB2 ASN A 49 0.041 -8.955 0.806 1.00 0.57 H new ATOM 0 HB3 ASN A 49 -0.883 -7.469 0.713 1.00 0.57 H new ATOM 0 HD21 ASN A 49 -3.625 -10.510 0.691 1.00 0.80 H new ATOM 0 HD22 ASN A 49 -2.568 -10.230 -0.697 1.00 0.80 H new ATOM 794 N LEU A 50 1.386 -7.479 -1.672 1.00 0.43 N ATOM 795 CA LEU A 50 2.308 -6.494 -2.233 1.00 0.38 C ATOM 796 C LEU A 50 1.950 -6.250 -3.704 1.00 0.34 C ATOM 797 O LEU A 50 1.823 -5.101 -4.122 1.00 0.33 O ATOM 798 CB LEU A 50 3.748 -7.018 -2.028 1.00 0.43 C ATOM 799 CG LEU A 50 4.906 -6.021 -2.226 1.00 0.48 C ATOM 800 CD1 LEU A 50 4.928 -5.354 -3.604 1.00 1.46 C ATOM 801 CD2 LEU A 50 4.962 -4.954 -1.130 1.00 1.54 C ATOM 0 H LEU A 50 1.871 -8.274 -1.256 1.00 0.43 H new ATOM 0 HA LEU A 50 2.232 -5.529 -1.733 1.00 0.38 H new ATOM 0 HB2 LEU A 50 3.819 -7.418 -1.017 1.00 0.43 H new ATOM 0 HB3 LEU A 50 3.902 -7.852 -2.712 1.00 0.43 H new ATOM 0 HG LEU A 50 5.800 -6.641 -2.155 1.00 0.48 H new ATOM 0 HD11 LEU A 50 5.773 -4.667 -3.662 1.00 1.46 H new ATOM 0 HD12 LEU A 50 5.027 -6.117 -4.376 1.00 1.46 H new ATOM 0 HD13 LEU A 50 4.000 -4.802 -3.756 1.00 1.46 H new ATOM 0 HD21 LEU A 50 5.797 -4.280 -1.321 1.00 1.54 H new ATOM 0 HD22 LEU A 50 4.031 -4.387 -1.126 1.00 1.54 H new ATOM 0 HD23 LEU A 50 5.098 -5.434 -0.161 1.00 1.54 H new ATOM 813 N LEU A 51 1.737 -7.304 -4.496 1.00 0.37 N ATOM 814 CA LEU A 51 1.260 -7.128 -5.865 1.00 0.39 C ATOM 815 C LEU A 51 -0.066 -6.356 -5.878 1.00 0.37 C ATOM 816 O LEU A 51 -0.192 -5.372 -6.607 1.00 0.45 O ATOM 817 CB LEU A 51 1.151 -8.472 -6.600 1.00 0.49 C ATOM 818 CG LEU A 51 2.515 -9.139 -6.851 1.00 0.69 C ATOM 819 CD1 LEU A 51 2.302 -10.608 -7.234 1.00 1.91 C ATOM 820 CD2 LEU A 51 3.289 -8.442 -7.978 1.00 1.63 C ATOM 0 H LEU A 51 1.885 -8.274 -4.216 1.00 0.37 H new ATOM 0 HA LEU A 51 1.994 -6.534 -6.409 1.00 0.39 H new ATOM 0 HB2 LEU A 51 0.525 -9.148 -6.017 1.00 0.49 H new ATOM 0 HB3 LEU A 51 0.649 -8.317 -7.555 1.00 0.49 H new ATOM 0 HG LEU A 51 3.097 -9.060 -5.933 1.00 0.69 H new ATOM 0 HD11 LEU A 51 3.268 -11.081 -7.412 1.00 1.91 H new ATOM 0 HD12 LEU A 51 1.789 -11.125 -6.423 1.00 1.91 H new ATOM 0 HD13 LEU A 51 1.698 -10.664 -8.140 1.00 1.91 H new ATOM 0 HD21 LEU A 51 4.246 -8.942 -8.125 1.00 1.63 H new ATOM 0 HD22 LEU A 51 2.710 -8.489 -8.900 1.00 1.63 H new ATOM 0 HD23 LEU A 51 3.461 -7.400 -7.710 1.00 1.63 H new ATOM 832 N ALA A 52 -1.045 -6.757 -5.061 1.00 0.37 N ATOM 833 CA ALA A 52 -2.339 -6.080 -5.004 1.00 0.42 C ATOM 834 C ALA A 52 -2.206 -4.603 -4.594 1.00 0.41 C ATOM 835 O ALA A 52 -2.822 -3.732 -5.204 1.00 0.45 O ATOM 836 CB ALA A 52 -3.288 -6.856 -4.086 1.00 0.51 C ATOM 0 H ALA A 52 -0.962 -7.552 -4.428 1.00 0.37 H new ATOM 0 HA ALA A 52 -2.766 -6.068 -6.007 1.00 0.42 H new ATOM 0 HB1 ALA A 52 -4.252 -6.348 -4.046 1.00 0.51 H new ATOM 0 HB2 ALA A 52 -3.425 -7.865 -4.474 1.00 0.51 H new ATOM 0 HB3 ALA A 52 -2.863 -6.908 -3.084 1.00 0.51 H new ATOM 842 N LEU A 53 -1.379 -4.314 -3.586 1.00 0.41 N ATOM 843 CA LEU A 53 -0.993 -2.982 -3.145 1.00 0.44 C ATOM 844 C LEU A 53 -0.485 -2.206 -4.350 1.00 0.44 C ATOM 845 O LEU A 53 -1.019 -1.155 -4.685 1.00 0.54 O ATOM 846 CB LEU A 53 0.149 -3.055 -2.110 1.00 0.39 C ATOM 847 CG LEU A 53 -0.124 -2.954 -0.621 1.00 0.60 C ATOM 848 CD1 LEU A 53 -1.146 -1.860 -0.297 1.00 1.93 C ATOM 849 CD2 LEU A 53 -0.391 -4.332 -0.051 1.00 2.74 C ATOM 0 H LEU A 53 -0.940 -5.047 -3.029 1.00 0.41 H new ATOM 0 HA LEU A 53 -1.858 -2.498 -2.691 1.00 0.44 H new ATOM 0 HB2 LEU A 53 0.665 -4.001 -2.274 1.00 0.39 H new ATOM 0 HB3 LEU A 53 0.853 -2.260 -2.358 1.00 0.39 H new ATOM 0 HG LEU A 53 0.764 -2.604 -0.094 1.00 0.60 H new ATOM 0 HD11 LEU A 53 -1.311 -1.823 0.780 1.00 1.93 H new ATOM 0 HD12 LEU A 53 -0.768 -0.896 -0.639 1.00 1.93 H new ATOM 0 HD13 LEU A 53 -2.087 -2.081 -0.801 1.00 1.93 H new ATOM 0 HD21 LEU A 53 -0.586 -4.252 1.018 1.00 2.74 H new ATOM 0 HD22 LEU A 53 -1.258 -4.769 -0.546 1.00 2.74 H new ATOM 0 HD23 LEU A 53 0.479 -4.968 -0.214 1.00 2.74 H new ATOM 861 N SER A 54 0.565 -2.721 -4.988 1.00 0.40 N ATOM 862 CA SER A 54 1.253 -2.107 -6.090 1.00 0.44 C ATOM 863 C SER A 54 0.266 -1.786 -7.214 1.00 0.46 C ATOM 864 O SER A 54 0.259 -0.676 -7.749 1.00 0.52 O ATOM 865 CB SER A 54 2.352 -3.094 -6.502 1.00 0.54 C ATOM 866 OG SER A 54 3.280 -2.451 -7.315 1.00 1.90 O ATOM 0 H SER A 54 0.967 -3.621 -4.727 1.00 0.40 H new ATOM 0 HA SER A 54 1.705 -1.151 -5.827 1.00 0.44 H new ATOM 0 HB2 SER A 54 2.846 -3.494 -5.616 1.00 0.54 H new ATOM 0 HB3 SER A 54 1.914 -3.940 -7.032 1.00 0.54 H new ATOM 0 HG SER A 54 2.847 -2.173 -8.149 1.00 1.90 H new ATOM 872 N LYS A 55 -0.599 -2.751 -7.536 1.00 0.46 N ATOM 873 CA LYS A 55 -1.635 -2.593 -8.536 1.00 0.51 C ATOM 874 C LYS A 55 -2.615 -1.495 -8.126 1.00 0.55 C ATOM 875 O LYS A 55 -2.959 -0.646 -8.954 1.00 0.72 O ATOM 876 CB LYS A 55 -2.324 -3.943 -8.785 1.00 0.66 C ATOM 877 CG LYS A 55 -3.322 -3.876 -9.950 1.00 1.64 C ATOM 878 CD LYS A 55 -4.759 -3.556 -9.496 1.00 2.89 C ATOM 879 CE LYS A 55 -5.483 -2.658 -10.511 1.00 4.62 C ATOM 880 NZ LYS A 55 -5.135 -1.230 -10.344 1.00 5.80 N ATOM 0 H LYS A 55 -0.592 -3.672 -7.099 1.00 0.46 H new ATOM 0 HA LYS A 55 -1.191 -2.274 -9.479 1.00 0.51 H new ATOM 0 HB2 LYS A 55 -1.570 -4.701 -8.997 1.00 0.66 H new ATOM 0 HB3 LYS A 55 -2.844 -4.256 -7.880 1.00 0.66 H new ATOM 0 HG2 LYS A 55 -2.993 -3.116 -10.659 1.00 1.64 H new ATOM 0 HG3 LYS A 55 -3.318 -4.829 -10.479 1.00 1.64 H new ATOM 0 HD2 LYS A 55 -5.316 -4.484 -9.367 1.00 2.89 H new ATOM 0 HD3 LYS A 55 -4.733 -3.062 -8.525 1.00 2.89 H new ATOM 0 HE2 LYS A 55 -5.228 -2.976 -11.522 1.00 4.62 H new ATOM 0 HE3 LYS A 55 -6.560 -2.783 -10.400 1.00 4.62 H new ATOM 0 HZ1 LYS A 55 -5.227 -0.741 -11.257 1.00 5.80 H new ATOM 0 HZ2 LYS A 55 -5.778 -0.795 -9.652 1.00 5.80 H new ATOM 0 HZ3 LYS A 55 -4.155 -1.149 -10.006 1.00 5.80 H new ATOM 894 N ALA A 56 -3.107 -1.503 -6.883 1.00 0.51 N ATOM 895 CA ALA A 56 -4.012 -0.466 -6.399 1.00 0.55 C ATOM 896 C ALA A 56 -3.370 0.913 -6.484 1.00 0.56 C ATOM 897 O ALA A 56 -3.960 1.881 -6.961 1.00 0.63 O ATOM 898 CB ALA A 56 -4.479 -0.783 -4.979 1.00 0.56 C ATOM 0 H ALA A 56 -2.890 -2.222 -6.193 1.00 0.51 H new ATOM 0 HA ALA A 56 -4.890 -0.450 -7.045 1.00 0.55 H new ATOM 0 HB1 ALA A 56 -5.153 0.001 -4.634 1.00 0.56 H new ATOM 0 HB2 ALA A 56 -5.002 -1.740 -4.973 1.00 0.56 H new ATOM 0 HB3 ALA A 56 -3.616 -0.837 -4.316 1.00 0.56 H new ATOM 904 N LEU A 57 -2.113 0.949 -6.077 1.00 0.58 N ATOM 905 CA LEU A 57 -1.234 2.104 -6.108 1.00 0.56 C ATOM 906 C LEU A 57 -0.668 2.349 -7.513 1.00 0.65 C ATOM 907 O LEU A 57 0.253 3.152 -7.649 1.00 0.74 O ATOM 908 CB LEU A 57 -0.109 1.908 -5.077 1.00 0.55 C ATOM 909 CG LEU A 57 -0.591 1.916 -3.616 1.00 0.55 C ATOM 910 CD1 LEU A 57 0.518 1.362 -2.713 1.00 0.82 C ATOM 911 CD2 LEU A 57 -0.937 3.335 -3.145 1.00 0.76 C ATOM 0 H LEU A 57 -1.652 0.124 -5.694 1.00 0.58 H new ATOM 0 HA LEU A 57 -1.810 2.992 -5.847 1.00 0.56 H new ATOM 0 HB2 LEU A 57 0.393 0.962 -5.278 1.00 0.55 H new ATOM 0 HB3 LEU A 57 0.632 2.696 -5.209 1.00 0.55 H new ATOM 0 HG LEU A 57 -1.487 1.299 -3.556 1.00 0.55 H new ATOM 0 HD11 LEU A 57 0.180 1.366 -1.677 1.00 0.82 H new ATOM 0 HD12 LEU A 57 0.756 0.341 -3.013 1.00 0.82 H new ATOM 0 HD13 LEU A 57 1.408 1.984 -2.807 1.00 0.82 H new ATOM 0 HD21 LEU A 57 -1.274 3.302 -2.109 1.00 0.76 H new ATOM 0 HD22 LEU A 57 -0.053 3.969 -3.220 1.00 0.76 H new ATOM 0 HD23 LEU A 57 -1.730 3.743 -3.772 1.00 0.76 H new ATOM 923 N GLN A 58 -1.212 1.689 -8.548 1.00 0.76 N ATOM 924 CA GLN A 58 -0.936 1.946 -9.956 1.00 0.95 C ATOM 925 C GLN A 58 0.565 2.103 -10.213 1.00 0.96 C ATOM 926 O GLN A 58 1.012 3.096 -10.784 1.00 1.17 O ATOM 927 CB GLN A 58 -1.764 3.157 -10.410 1.00 1.20 C ATOM 928 CG GLN A 58 -3.267 2.837 -10.377 1.00 1.39 C ATOM 929 CD GLN A 58 -4.092 4.039 -9.934 1.00 1.75 C ATOM 930 OE1 GLN A 58 -4.364 4.939 -10.719 1.00 2.38 O ATOM 931 NE2 GLN A 58 -4.511 4.063 -8.672 1.00 3.13 N ATOM 0 H GLN A 58 -1.883 0.932 -8.413 1.00 0.76 H new ATOM 0 HA GLN A 58 -1.238 1.089 -10.558 1.00 0.95 H new ATOM 0 HB2 GLN A 58 -1.555 4.009 -9.763 1.00 1.20 H new ATOM 0 HB3 GLN A 58 -1.471 3.445 -11.420 1.00 1.20 H new ATOM 0 HG2 GLN A 58 -3.592 2.518 -11.367 1.00 1.39 H new ATOM 0 HG3 GLN A 58 -3.446 2.003 -9.698 1.00 1.39 H new ATOM 0 HE21 GLN A 58 -4.270 3.300 -8.040 1.00 3.13 H new ATOM 0 HE22 GLN A 58 -5.074 4.845 -8.336 1.00 3.13 H new ATOM 940 N CYS A 59 1.340 1.113 -9.770 1.00 0.82 N ATOM 941 CA CYS A 59 2.792 1.114 -9.868 1.00 0.84 C ATOM 942 C CYS A 59 3.291 -0.327 -9.812 1.00 0.73 C ATOM 943 O CYS A 59 2.499 -1.248 -9.606 1.00 0.66 O ATOM 944 CB CYS A 59 3.398 1.956 -8.741 1.00 0.95 C ATOM 945 SG CYS A 59 3.029 1.166 -7.161 1.00 1.04 S ATOM 0 H CYS A 59 0.965 0.275 -9.326 1.00 0.82 H new ATOM 0 HA CYS A 59 3.102 1.559 -10.814 1.00 0.84 H new ATOM 0 HB2 CYS A 59 4.476 2.046 -8.875 1.00 0.95 H new ATOM 0 HB3 CYS A 59 2.989 2.966 -8.763 1.00 0.95 H new ATOM 0 HG CYS A 59 1.966 0.427 -7.283 1.00 1.04 H new ATOM 951 N SER A 60 4.588 -0.523 -10.046 1.00 0.79 N ATOM 952 CA SER A 60 5.255 -1.810 -10.114 1.00 0.77 C ATOM 953 C SER A 60 5.813 -2.205 -8.735 1.00 0.70 C ATOM 954 O SER A 60 6.101 -1.330 -7.921 1.00 0.78 O ATOM 955 CB SER A 60 6.334 -1.650 -11.188 1.00 1.05 C ATOM 956 OG SER A 60 6.971 -0.394 -11.026 1.00 1.33 O ATOM 0 H SER A 60 5.229 0.255 -10.200 1.00 0.79 H new ATOM 0 HA SER A 60 4.581 -2.624 -10.381 1.00 0.77 H new ATOM 0 HB2 SER A 60 7.065 -2.455 -11.109 1.00 1.05 H new ATOM 0 HB3 SER A 60 5.889 -1.720 -12.181 1.00 1.05 H new ATOM 0 HG SER A 60 7.721 -0.486 -10.402 1.00 1.33 H new ATOM 962 N PRO A 61 5.942 -3.510 -8.435 1.00 0.67 N ATOM 963 CA PRO A 61 6.272 -3.987 -7.097 1.00 0.69 C ATOM 964 C PRO A 61 7.661 -3.527 -6.654 1.00 0.79 C ATOM 965 O PRO A 61 7.850 -3.173 -5.491 1.00 0.78 O ATOM 966 CB PRO A 61 6.155 -5.513 -7.157 1.00 0.72 C ATOM 967 CG PRO A 61 6.342 -5.836 -8.640 1.00 0.73 C ATOM 968 CD PRO A 61 5.709 -4.630 -9.331 1.00 0.68 C ATOM 0 HA PRO A 61 5.594 -3.575 -6.350 1.00 0.69 H new ATOM 0 HB2 PRO A 61 6.915 -5.997 -6.543 1.00 0.72 H new ATOM 0 HB3 PRO A 61 5.186 -5.854 -6.792 1.00 0.72 H new ATOM 0 HG2 PRO A 61 7.395 -5.945 -8.901 1.00 0.73 H new ATOM 0 HG3 PRO A 61 5.847 -6.767 -8.917 1.00 0.73 H new ATOM 0 HD2 PRO A 61 6.161 -4.454 -10.307 1.00 0.68 H new ATOM 0 HD3 PRO A 61 4.643 -4.786 -9.497 1.00 0.68 H new ATOM 976 N ASP A 62 8.618 -3.522 -7.587 1.00 0.93 N ATOM 977 CA ASP A 62 9.956 -2.955 -7.438 1.00 1.21 C ATOM 978 C ASP A 62 9.969 -1.673 -6.598 1.00 1.14 C ATOM 979 O ASP A 62 10.742 -1.575 -5.647 1.00 1.20 O ATOM 980 CB ASP A 62 10.583 -2.734 -8.822 1.00 1.52 C ATOM 981 CG ASP A 62 9.614 -2.128 -9.827 1.00 2.20 C ATOM 982 OD1 ASP A 62 9.013 -1.079 -9.510 1.00 3.54 O ATOM 983 OD2 ASP A 62 9.407 -2.782 -10.868 1.00 2.74 O ATOM 0 H ASP A 62 8.471 -3.933 -8.509 1.00 0.93 H new ATOM 0 HA ASP A 62 10.562 -3.673 -6.886 1.00 1.21 H new ATOM 0 HB2 ASP A 62 11.449 -2.080 -8.722 1.00 1.52 H new ATOM 0 HB3 ASP A 62 10.946 -3.687 -9.206 1.00 1.52 H new ATOM 988 N TYR A 63 9.105 -0.708 -6.917 1.00 1.10 N ATOM 989 CA TYR A 63 8.954 0.542 -6.189 1.00 1.10 C ATOM 990 C TYR A 63 8.831 0.290 -4.695 1.00 0.95 C ATOM 991 O TYR A 63 9.392 1.040 -3.906 1.00 1.14 O ATOM 992 CB TYR A 63 7.730 1.315 -6.722 1.00 1.15 C ATOM 993 CG TYR A 63 7.242 2.456 -5.844 1.00 1.30 C ATOM 994 CD1 TYR A 63 8.123 3.484 -5.486 1.00 2.04 C ATOM 995 CD2 TYR A 63 5.972 2.399 -5.242 1.00 2.44 C ATOM 996 CE1 TYR A 63 7.782 4.397 -4.471 1.00 2.25 C ATOM 997 CE2 TYR A 63 5.659 3.254 -4.173 1.00 2.86 C ATOM 998 CZ TYR A 63 6.573 4.243 -3.773 1.00 2.21 C ATOM 999 OH TYR A 63 6.216 5.166 -2.836 1.00 2.77 O ATOM 0 H TYR A 63 8.474 -0.782 -7.715 1.00 1.10 H new ATOM 0 HA TYR A 63 9.846 1.149 -6.347 1.00 1.10 H new ATOM 0 HB2 TYR A 63 7.976 1.716 -7.705 1.00 1.15 H new ATOM 0 HB3 TYR A 63 6.910 0.611 -6.861 1.00 1.15 H new ATOM 0 HD1 TYR A 63 9.072 3.577 -5.993 1.00 2.04 H new ATOM 0 HD2 TYR A 63 5.236 1.696 -5.603 1.00 2.44 H new ATOM 0 HE1 TYR A 63 8.447 5.213 -4.230 1.00 2.25 H new ATOM 0 HE2 TYR A 63 4.715 3.151 -3.658 1.00 2.86 H new ATOM 0 HH TYR A 63 5.590 4.761 -2.200 1.00 2.77 H new ATOM 1009 N LEU A 64 8.091 -0.739 -4.297 1.00 0.77 N ATOM 1010 CA LEU A 64 7.796 -1.015 -2.901 1.00 0.83 C ATOM 1011 C LEU A 64 8.821 -1.943 -2.268 1.00 0.98 C ATOM 1012 O LEU A 64 9.212 -1.739 -1.115 1.00 1.19 O ATOM 1013 CB LEU A 64 6.370 -1.547 -2.781 1.00 0.88 C ATOM 1014 CG LEU A 64 5.431 -0.459 -3.320 1.00 0.86 C ATOM 1015 CD1 LEU A 64 4.518 -1.036 -4.404 1.00 1.07 C ATOM 1016 CD2 LEU A 64 4.573 0.131 -2.196 1.00 1.16 C ATOM 0 H LEU A 64 7.676 -1.410 -4.943 1.00 0.77 H new ATOM 0 HA LEU A 64 7.865 -0.085 -2.337 1.00 0.83 H new ATOM 0 HB2 LEU A 64 6.255 -2.470 -3.349 1.00 0.88 H new ATOM 0 HB3 LEU A 64 6.133 -1.780 -1.743 1.00 0.88 H new ATOM 0 HG LEU A 64 6.047 0.333 -3.745 1.00 0.86 H new ATOM 0 HD11 LEU A 64 3.857 -0.254 -4.778 1.00 1.07 H new ATOM 0 HD12 LEU A 64 5.125 -1.421 -5.224 1.00 1.07 H new ATOM 0 HD13 LEU A 64 3.921 -1.845 -3.984 1.00 1.07 H new ATOM 0 HD21 LEU A 64 3.917 0.899 -2.604 1.00 1.16 H new ATOM 0 HD22 LEU A 64 3.971 -0.658 -1.745 1.00 1.16 H new ATOM 0 HD23 LEU A 64 5.220 0.572 -1.438 1.00 1.16 H new ATOM 1028 N LEU A 65 9.284 -2.938 -3.027 1.00 1.00 N ATOM 1029 CA LEU A 65 10.399 -3.772 -2.607 1.00 1.21 C ATOM 1030 C LEU A 65 11.586 -2.872 -2.252 1.00 1.42 C ATOM 1031 O LEU A 65 12.125 -2.970 -1.151 1.00 1.71 O ATOM 1032 CB LEU A 65 10.756 -4.787 -3.703 1.00 1.36 C ATOM 1033 CG LEU A 65 9.620 -5.774 -4.029 1.00 1.88 C ATOM 1034 CD1 LEU A 65 10.023 -6.626 -5.237 1.00 3.09 C ATOM 1035 CD2 LEU A 65 9.290 -6.696 -2.848 1.00 1.95 C ATOM 0 H LEU A 65 8.898 -3.182 -3.939 1.00 1.00 H new ATOM 0 HA LEU A 65 10.123 -4.346 -1.723 1.00 1.21 H new ATOM 0 HB2 LEU A 65 11.028 -4.248 -4.610 1.00 1.36 H new ATOM 0 HB3 LEU A 65 11.636 -5.350 -3.391 1.00 1.36 H new ATOM 0 HG LEU A 65 8.728 -5.188 -4.248 1.00 1.88 H new ATOM 0 HD11 LEU A 65 9.222 -7.327 -5.472 1.00 3.09 H new ATOM 0 HD12 LEU A 65 10.202 -5.979 -6.095 1.00 3.09 H new ATOM 0 HD13 LEU A 65 10.933 -7.180 -5.004 1.00 3.09 H new ATOM 0 HD21 LEU A 65 8.483 -7.373 -3.129 1.00 1.95 H new ATOM 0 HD22 LEU A 65 10.173 -7.276 -2.581 1.00 1.95 H new ATOM 0 HD23 LEU A 65 8.979 -6.095 -1.993 1.00 1.95 H new ATOM 1047 N LYS A 66 11.939 -1.939 -3.142 1.00 1.46 N ATOM 1048 CA LYS A 66 12.981 -0.959 -2.881 1.00 1.87 C ATOM 1049 C LYS A 66 12.488 0.050 -1.843 1.00 2.18 C ATOM 1050 O LYS A 66 13.149 0.285 -0.834 1.00 2.95 O ATOM 1051 CB LYS A 66 13.419 -0.310 -4.205 1.00 2.86 C ATOM 1052 CG LYS A 66 14.535 0.723 -3.990 1.00 3.87 C ATOM 1053 CD LYS A 66 15.553 0.769 -5.140 1.00 4.56 C ATOM 1054 CE LYS A 66 14.985 1.145 -6.518 1.00 5.54 C ATOM 1055 NZ LYS A 66 14.341 2.473 -6.533 1.00 6.53 N ATOM 0 H LYS A 66 11.507 -1.848 -4.061 1.00 1.46 H new ATOM 0 HA LYS A 66 13.865 -1.437 -2.458 1.00 1.87 H new ATOM 0 HB2 LYS A 66 13.766 -1.082 -4.892 1.00 2.86 H new ATOM 0 HB3 LYS A 66 12.562 0.173 -4.675 1.00 2.86 H new ATOM 0 HG2 LYS A 66 14.088 1.710 -3.870 1.00 3.87 H new ATOM 0 HG3 LYS A 66 15.057 0.495 -3.061 1.00 3.87 H new ATOM 0 HD2 LYS A 66 16.333 1.485 -4.882 1.00 4.56 H new ATOM 0 HD3 LYS A 66 16.030 -0.208 -5.218 1.00 4.56 H new ATOM 0 HE2 LYS A 66 15.790 1.129 -7.253 1.00 5.54 H new ATOM 0 HE3 LYS A 66 14.259 0.392 -6.824 1.00 5.54 H new ATOM 0 HZ1 LYS A 66 14.463 2.908 -7.470 1.00 6.53 H new ATOM 0 HZ2 LYS A 66 13.326 2.369 -6.329 1.00 6.53 H new ATOM 0 HZ3 LYS A 66 14.779 3.079 -5.810 1.00 6.53 H new ATOM 1069 N GLY A 67 11.311 0.621 -2.087 1.00 2.08 N ATOM 1070 CA GLY A 67 10.698 1.647 -1.261 1.00 3.00 C ATOM 1071 C GLY A 67 11.025 3.037 -1.764 1.00 2.68 C ATOM 1072 O GLY A 67 11.354 3.929 -0.987 1.00 3.65 O ATOM 0 H GLY A 67 10.741 0.370 -2.895 1.00 2.08 H new ATOM 0 HA2 GLY A 67 9.617 1.508 -1.250 1.00 3.00 H new ATOM 0 HA3 GLY A 67 11.043 1.541 -0.233 1.00 3.00 H new ATOM 1076 N ASP A 68 10.949 3.196 -3.080 1.00 1.66 N ATOM 1077 CA ASP A 68 11.568 4.306 -3.795 1.00 1.87 C ATOM 1078 C ASP A 68 11.499 4.081 -5.298 1.00 2.07 C ATOM 1079 O ASP A 68 11.827 3.003 -5.796 1.00 3.20 O ATOM 1080 CB ASP A 68 13.014 4.551 -3.323 1.00 3.24 C ATOM 1081 CG ASP A 68 13.860 5.187 -4.406 1.00 4.23 C ATOM 1082 OD1 ASP A 68 13.516 6.327 -4.791 1.00 4.63 O ATOM 1083 OD2 ASP A 68 14.743 4.471 -4.926 1.00 5.30 O ATOM 0 H ASP A 68 10.449 2.549 -3.689 1.00 1.66 H new ATOM 0 HA ASP A 68 11.003 5.209 -3.565 1.00 1.87 H new ATOM 0 HB2 ASP A 68 13.005 5.195 -2.444 1.00 3.24 H new ATOM 0 HB3 ASP A 68 13.463 3.605 -3.020 1.00 3.24 H new ATOM 1088 N LEU A 69 11.067 5.121 -6.013 1.00 2.67 N ATOM 1089 CA LEU A 69 10.956 5.127 -7.462 1.00 3.99 C ATOM 1090 C LEU A 69 12.346 5.169 -8.092 1.00 4.48 C ATOM 1091 O LEU A 69 12.552 4.586 -9.156 1.00 5.80 O ATOM 1092 CB LEU A 69 10.111 6.340 -7.882 1.00 5.21 C ATOM 1093 CG LEU A 69 9.853 6.442 -9.396 1.00 6.59 C ATOM 1094 CD1 LEU A 69 9.069 5.236 -9.932 1.00 7.68 C ATOM 1095 CD2 LEU A 69 9.067 7.726 -9.683 1.00 7.44 C ATOM 0 H LEU A 69 10.779 6.001 -5.585 1.00 2.67 H new ATOM 0 HA LEU A 69 10.467 4.217 -7.810 1.00 3.99 H new ATOM 0 HB2 LEU A 69 9.153 6.296 -7.365 1.00 5.21 H new ATOM 0 HB3 LEU A 69 10.612 7.249 -7.549 1.00 5.21 H new ATOM 0 HG LEU A 69 10.819 6.458 -9.901 1.00 6.59 H new ATOM 0 HD11 LEU A 69 8.911 5.352 -11.004 1.00 7.68 H new ATOM 0 HD12 LEU A 69 9.634 4.323 -9.745 1.00 7.68 H new ATOM 0 HD13 LEU A 69 8.105 5.176 -9.427 1.00 7.68 H new ATOM 0 HD21 LEU A 69 8.880 7.806 -10.754 1.00 7.44 H new ATOM 0 HD22 LEU A 69 8.117 7.698 -9.150 1.00 7.44 H new ATOM 0 HD23 LEU A 69 9.645 8.588 -9.350 1.00 7.44 H new ATOM 1107 N SER A 70 13.294 5.835 -7.422 1.00 4.24 N ATOM 1108 CA SER A 70 14.583 6.271 -7.946 1.00 5.42 C ATOM 1109 C SER A 70 14.439 7.124 -9.217 1.00 6.11 C ATOM 1110 O SER A 70 13.367 7.209 -9.809 1.00 6.67 O ATOM 1111 CB SER A 70 15.590 5.107 -8.047 1.00 6.77 C ATOM 1112 OG SER A 70 15.061 3.945 -8.672 1.00 7.73 O ATOM 0 H SER A 70 13.170 6.096 -6.444 1.00 4.24 H new ATOM 0 HA SER A 70 15.026 6.952 -7.219 1.00 5.42 H new ATOM 0 HB2 SER A 70 16.464 5.442 -8.605 1.00 6.77 H new ATOM 0 HB3 SER A 70 15.932 4.846 -7.045 1.00 6.77 H new ATOM 0 HG SER A 70 14.297 4.194 -9.233 1.00 7.73 H new ATOM 1118 N GLN A 71 15.522 7.798 -9.625 1.00 6.67 N ATOM 1119 CA GLN A 71 15.522 8.699 -10.776 1.00 7.79 C ATOM 1120 C GLN A 71 14.436 9.773 -10.604 1.00 7.76 C ATOM 1121 O GLN A 71 13.653 10.026 -11.517 1.00 8.79 O ATOM 1122 CB GLN A 71 15.385 7.922 -12.102 1.00 9.09 C ATOM 1123 CG GLN A 71 16.570 6.992 -12.412 1.00 9.89 C ATOM 1124 CD GLN A 71 16.742 5.867 -11.397 1.00 9.96 C ATOM 1125 OE1 GLN A 71 17.746 5.809 -10.697 1.00 10.37 O ATOM 1126 NE2 GLN A 71 15.749 4.990 -11.267 1.00 10.03 N ATOM 0 H GLN A 71 16.427 7.730 -9.160 1.00 6.67 H new ATOM 0 HA GLN A 71 16.484 9.209 -10.824 1.00 7.79 H new ATOM 0 HB2 GLN A 71 14.471 7.329 -12.070 1.00 9.09 H new ATOM 0 HB3 GLN A 71 15.274 8.635 -12.919 1.00 9.09 H new ATOM 0 HG2 GLN A 71 16.432 6.559 -13.403 1.00 9.89 H new ATOM 0 HG3 GLN A 71 17.486 7.582 -12.447 1.00 9.89 H new ATOM 0 HE21 GLN A 71 14.924 5.061 -11.863 1.00 10.03 H new ATOM 0 HE22 GLN A 71 15.813 4.247 -10.571 1.00 10.03 H new ATOM 1135 N THR A 72 14.441 10.414 -9.428 1.00 7.15 N ATOM 1136 CA THR A 72 13.469 11.376 -8.901 1.00 7.70 C ATOM 1137 C THR A 72 12.547 10.665 -7.908 1.00 7.68 C ATOM 1138 O THR A 72 12.083 9.555 -8.159 1.00 7.57 O ATOM 1139 CB THR A 72 12.666 12.134 -9.977 1.00 8.55 C ATOM 1140 OG1 THR A 72 13.529 12.640 -10.972 1.00 9.09 O ATOM 1141 CG2 THR A 72 11.911 13.326 -9.377 1.00 9.20 C ATOM 0 H THR A 72 15.196 10.256 -8.761 1.00 7.15 H new ATOM 0 HA THR A 72 14.039 12.155 -8.395 1.00 7.70 H new ATOM 0 HB THR A 72 11.959 11.422 -10.401 1.00 8.55 H new ATOM 0 HG1 THR A 72 13.712 11.940 -11.633 1.00 9.09 H new ATOM 0 HG21 THR A 72 11.356 13.838 -10.163 1.00 9.20 H new ATOM 0 HG22 THR A 72 11.217 12.971 -8.615 1.00 9.20 H new ATOM 0 HG23 THR A 72 12.623 14.018 -8.926 1.00 9.20 H new ATOM 1149 N ASN A 73 12.288 11.301 -6.765 1.00 8.55 N ATOM 1150 CA ASN A 73 11.388 10.835 -5.729 1.00 9.50 C ATOM 1151 C ASN A 73 11.035 12.095 -4.925 1.00 10.20 C ATOM 1152 O ASN A 73 11.146 13.192 -5.470 1.00 10.53 O ATOM 1153 CB ASN A 73 12.071 9.712 -4.924 1.00 9.94 C ATOM 1154 CG ASN A 73 11.097 8.886 -4.087 1.00 11.18 C ATOM 1155 OD1 ASN A 73 9.997 9.329 -3.764 1.00 11.95 O ATOM 1156 ND2 ASN A 73 11.487 7.681 -3.705 1.00 11.86 N ATOM 0 H ASN A 73 12.723 12.194 -6.533 1.00 8.55 H new ATOM 0 HA ASN A 73 10.468 10.379 -6.094 1.00 9.50 H new ATOM 0 HB2 ASN A 73 12.598 9.051 -5.612 1.00 9.94 H new ATOM 0 HB3 ASN A 73 12.821 10.151 -4.267 1.00 9.94 H new ATOM 0 HD21 ASN A 73 10.871 7.103 -3.133 1.00 11.86 H new ATOM 0 HD22 ASN A 73 12.403 7.330 -3.983 1.00 11.86 H new ATOM 1163 N VAL A 74 10.635 11.963 -3.662 1.00 10.89 N ATOM 1164 CA VAL A 74 10.100 13.032 -2.830 1.00 11.97 C ATOM 1165 C VAL A 74 8.822 13.567 -3.480 1.00 12.37 C ATOM 1166 O VAL A 74 8.749 14.707 -3.935 1.00 12.48 O ATOM 1167 CB VAL A 74 11.150 14.118 -2.515 1.00 12.19 C ATOM 1168 CG1 VAL A 74 10.616 15.089 -1.449 1.00 13.46 C ATOM 1169 CG2 VAL A 74 12.450 13.494 -1.988 1.00 12.38 C ATOM 0 H VAL A 74 10.678 11.069 -3.172 1.00 10.89 H new ATOM 0 HA VAL A 74 9.837 12.636 -1.849 1.00 11.97 H new ATOM 0 HB VAL A 74 11.352 14.652 -3.444 1.00 12.19 H new ATOM 0 HG11 VAL A 74 11.369 15.848 -1.239 1.00 13.46 H new ATOM 0 HG12 VAL A 74 9.709 15.569 -1.816 1.00 13.46 H new ATOM 0 HG13 VAL A 74 10.391 14.539 -0.536 1.00 13.46 H new ATOM 0 HG21 VAL A 74 13.172 14.283 -1.774 1.00 12.38 H new ATOM 0 HG22 VAL A 74 12.242 12.936 -1.075 1.00 12.38 H new ATOM 0 HG23 VAL A 74 12.861 12.820 -2.740 1.00 12.38 H new ATOM 1179 N ALA A 75 7.784 12.724 -3.510 1.00 13.00 N ATOM 1180 CA ALA A 75 6.442 13.133 -3.902 1.00 13.95 C ATOM 1181 C ALA A 75 5.837 13.987 -2.783 1.00 14.91 C ATOM 1182 O ALA A 75 4.906 13.545 -2.105 1.00 15.83 O ATOM 1183 CB ALA A 75 5.599 11.887 -4.200 1.00 14.69 C ATOM 0 H ALA A 75 7.857 11.737 -3.261 1.00 13.00 H new ATOM 0 HA ALA A 75 6.468 13.737 -4.809 1.00 13.95 H new ATOM 0 HB1 ALA A 75 4.594 12.189 -4.494 1.00 14.69 H new ATOM 0 HB2 ALA A 75 6.059 11.322 -5.010 1.00 14.69 H new ATOM 0 HB3 ALA A 75 5.544 11.263 -3.308 1.00 14.69 H new ATOM 1189 N TYR A 76 6.405 15.180 -2.578 1.00 14.98 N ATOM 1190 CA TYR A 76 6.193 16.037 -1.416 1.00 16.05 C ATOM 1191 C TYR A 76 6.299 15.224 -0.116 1.00 16.85 C ATOM 1192 O TYR A 76 5.345 15.240 0.664 1.00 17.89 O ATOM 1193 CB TYR A 76 4.875 16.811 -1.575 1.00 16.90 C ATOM 1194 CG TYR A 76 4.750 18.027 -0.676 1.00 17.66 C ATOM 1195 CD1 TYR A 76 5.440 19.209 -1.003 1.00 17.73 C ATOM 1196 CD2 TYR A 76 3.950 17.984 0.482 1.00 18.54 C ATOM 1197 CE1 TYR A 76 5.332 20.341 -0.177 1.00 18.67 C ATOM 1198 CE2 TYR A 76 3.845 19.115 1.310 1.00 19.43 C ATOM 1199 CZ TYR A 76 4.542 20.292 0.983 1.00 19.49 C ATOM 1200 OH TYR A 76 4.448 21.392 1.781 1.00 20.55 O ATOM 1201 OXT TYR A 76 6.994 14.207 -0.153 1.00 16.52 O ATOM 0 H TYR A 76 7.054 15.589 -3.250 1.00 14.98 H new ATOM 0 HA TYR A 76 6.981 16.787 -1.350 1.00 16.05 H new ATOM 0 HB2 TYR A 76 4.778 17.130 -2.613 1.00 16.90 H new ATOM 0 HB3 TYR A 76 4.044 16.136 -1.370 1.00 16.90 H new ATOM 0 HD1 TYR A 76 6.054 19.246 -1.891 1.00 17.73 H new ATOM 0 HD2 TYR A 76 3.416 17.080 0.735 1.00 18.54 H new ATOM 0 HE1 TYR A 76 5.857 21.249 -0.435 1.00 18.67 H new ATOM 0 HE2 TYR A 76 3.229 19.080 2.197 1.00 19.43 H new ATOM 0 HH TYR A 76 3.863 21.195 2.542 1.00 20.55 H new TER 1211 TYR A 76