USER MOD reduce.3.24.130724 H: found=0, std=0, add=634, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 632 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 60 ASN : amide:sc= 0.547 K(o=1.7,f=-9.3!) USER MOD Set 1.2: A 61 LYS NZ :NH3+ -176:sc= 1.2 (180deg=0) USER MOD Set 2.1: A 46 LYS NZ :NH3+ -172:sc= 0.88 (180deg=0.423) USER MOD Set 2.2: A 50 GLN : amide:sc= -0.151 K(o=0.73,f=-9!) USER MOD Set 3.1: A 25 TYR OH : rot 30:sc= 1.13 USER MOD Set 3.2: A 57 LYS NZ :NH3+ -168:sc= 1.03 (180deg=-0.0751) USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ -111:sc= 0.204 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0343) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 7 THR OG1 : rot -147:sc= 1.08 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 143:sc= 0.793 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.43 K(o=-2.4,f=-1.8) USER MOD Single : A 13 THR OG1 : rot -56:sc= 0.199 USER MOD Single : A 18 LYS NZ :NH3+ -142:sc= 2.41 (180deg=0.994!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.163 K(o=-0.16,f=-10!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00167 USER MOD Single : A 36 HIS : no HD1:sc= -0.979 X(o=-0.98,f=-0.74) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0669 USER MOD Single : A 44 GLN : amide:sc= -2.06! C(o=-2.1!,f=-2.4!) USER MOD Single : A 51 ASN : amide:sc= 0.112 K(o=0.11,f=-3.9!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 169:sc= -0.0119 (180deg=-0.148) USER MOD Single : A 58 LYS NZ :NH3+ 144:sc= 1.16! (180deg=-2.17) USER MOD Single : A 62 THR OG1 : rot 12:sc= 0.226 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -7.609 5.083 32.389 1.00 16.94 N ATOM 2 CA MET A 0 -7.574 5.173 30.918 1.00 16.00 C ATOM 3 C MET A 0 -7.604 3.747 30.375 1.00 15.22 C ATOM 4 O MET A 0 -7.292 2.835 31.139 1.00 15.37 O ATOM 5 CB MET A 0 -6.321 5.913 30.432 1.00 15.67 C ATOM 6 CG MET A 0 -6.324 7.404 30.808 1.00 16.36 C ATOM 7 SD MET A 0 -5.949 8.515 29.427 1.00 16.28 S ATOM 8 CE MET A 0 -6.068 10.111 30.266 1.00 17.48 C ATOM 0 H1 MET A 0 -8.522 5.439 32.737 1.00 16.94 H new ATOM 0 H2 MET A 0 -7.491 4.091 32.679 1.00 16.94 H new ATOM 0 H3 MET A 0 -6.839 5.655 32.790 1.00 16.94 H new ATOM 0 HA MET A 0 -8.431 5.742 30.557 1.00 16.00 H new ATOM 0 HB2 MET A 0 -5.437 5.438 30.857 1.00 15.67 H new ATOM 0 HB3 MET A 0 -6.245 5.817 29.349 1.00 15.67 H new ATOM 0 HG2 MET A 0 -7.302 7.663 31.214 1.00 16.36 H new ATOM 0 HG3 MET A 0 -5.595 7.569 31.602 1.00 16.36 H new ATOM 0 HE1 MET A 0 -5.864 10.912 29.555 1.00 17.48 H new ATOM 0 HE2 MET A 0 -7.072 10.234 30.673 1.00 17.48 H new ATOM 0 HE3 MET A 0 -5.340 10.151 31.076 1.00 17.48 H new ATOM 20 N ARG A 1 -7.987 3.558 29.109 1.00 14.69 N ATOM 21 CA ARG A 1 -8.033 2.243 28.476 1.00 14.15 C ATOM 22 C ARG A 1 -6.636 1.785 28.038 1.00 13.05 C ATOM 23 O ARG A 1 -5.678 2.555 28.060 1.00 12.84 O ATOM 24 CB ARG A 1 -9.013 2.262 27.288 1.00 14.58 C ATOM 25 CG ARG A 1 -10.412 1.803 27.718 1.00 15.69 C ATOM 26 CD ARG A 1 -11.380 1.837 26.527 1.00 16.26 C ATOM 27 NE ARG A 1 -12.695 1.264 26.872 1.00 17.42 N ATOM 28 CZ ARG A 1 -13.016 -0.043 26.847 1.00 17.98 C ATOM 29 NH1 ARG A 1 -12.087 -0.956 26.540 1.00 17.66 N ATOM 30 NH2 ARG A 1 -14.264 -0.431 27.132 1.00 19.10 N ATOM 0 H ARG A 1 -8.275 4.319 28.494 1.00 14.69 H new ATOM 0 HA ARG A 1 -8.393 1.521 29.209 1.00 14.15 H new ATOM 0 HB2 ARG A 1 -9.069 3.269 26.875 1.00 14.58 H new ATOM 0 HB3 ARG A 1 -8.641 1.612 26.496 1.00 14.58 H new ATOM 0 HG2 ARG A 1 -10.361 0.793 28.124 1.00 15.69 H new ATOM 0 HG3 ARG A 1 -10.784 2.448 28.515 1.00 15.69 H new ATOM 0 HD2 ARG A 1 -11.509 2.866 26.193 1.00 16.26 H new ATOM 0 HD3 ARG A 1 -10.950 1.283 25.693 1.00 16.26 H new ATOM 0 HE ARG A 1 -13.426 1.917 27.155 1.00 17.42 H new ATOM 0 HH11 ARG A 1 -11.134 -0.662 26.325 1.00 17.66 H new ATOM 0 HH12 ARG A 1 -12.332 -1.946 26.521 1.00 17.66 H new ATOM 0 HH21 ARG A 1 -14.973 0.264 27.368 1.00 19.10 H new ATOM 0 HH22 ARG A 1 -14.507 -1.421 27.113 1.00 19.10 H new ATOM 44 N LYS A 2 -6.548 0.513 27.639 1.00 12.72 N ATOM 45 CA LYS A 2 -5.360 -0.158 27.130 1.00 11.93 C ATOM 46 C LYS A 2 -5.809 -1.078 25.988 1.00 11.00 C ATOM 47 O LYS A 2 -6.140 -2.238 26.220 1.00 11.56 O ATOM 48 CB LYS A 2 -4.701 -0.942 28.280 1.00 13.05 C ATOM 49 CG LYS A 2 -3.670 -0.087 29.028 1.00 13.70 C ATOM 50 CD LYS A 2 -3.431 -0.640 30.441 1.00 15.11 C ATOM 51 CE LYS A 2 -2.095 -0.183 31.047 1.00 15.55 C ATOM 52 NZ LYS A 2 -1.890 1.278 30.958 1.00 15.85 N ATOM 0 H LYS A 2 -7.356 -0.109 27.666 1.00 12.72 H new ATOM 0 HA LYS A 2 -4.621 0.546 26.748 1.00 11.93 H new ATOM 0 HB2 LYS A 2 -5.468 -1.281 28.977 1.00 13.05 H new ATOM 0 HB3 LYS A 2 -4.216 -1.833 27.882 1.00 13.05 H new ATOM 0 HG2 LYS A 2 -2.731 -0.072 28.474 1.00 13.70 H new ATOM 0 HG3 LYS A 2 -4.020 0.943 29.089 1.00 13.70 H new ATOM 0 HD2 LYS A 2 -4.246 -0.323 31.092 1.00 15.11 H new ATOM 0 HD3 LYS A 2 -3.455 -1.729 30.408 1.00 15.11 H new ATOM 0 HE2 LYS A 2 -2.054 -0.487 32.093 1.00 15.55 H new ATOM 0 HE3 LYS A 2 -1.278 -0.691 30.535 1.00 15.55 H new ATOM 0 HZ1 LYS A 2 -1.033 1.541 31.485 1.00 15.85 H new ATOM 0 HZ2 LYS A 2 -1.781 1.553 29.961 1.00 15.85 H new ATOM 0 HZ3 LYS A 2 -2.711 1.769 31.365 1.00 15.85 H new ATOM 66 N ARG A 3 -5.860 -0.550 24.761 1.00 10.05 N ATOM 67 CA ARG A 3 -6.177 -1.313 23.561 1.00 9.41 C ATOM 68 C ARG A 3 -4.860 -1.806 22.955 1.00 8.44 C ATOM 69 O ARG A 3 -4.032 -0.984 22.575 1.00 8.11 O ATOM 70 CB ARG A 3 -6.991 -0.437 22.596 1.00 9.60 C ATOM 71 CG ARG A 3 -7.522 -1.207 21.374 1.00 9.84 C ATOM 72 CD ARG A 3 -6.684 -0.906 20.119 1.00 9.58 C ATOM 73 NE ARG A 3 -6.855 -1.873 19.017 1.00 10.27 N ATOM 74 CZ ARG A 3 -7.880 -1.993 18.161 1.00 11.44 C ATOM 75 NH1 ARG A 3 -9.100 -1.571 18.509 1.00 12.49 N ATOM 76 NH2 ARG A 3 -7.679 -2.534 16.953 1.00 11.93 N ATOM 0 H ARG A 3 -5.678 0.437 24.576 1.00 10.05 H new ATOM 0 HA ARG A 3 -6.794 -2.183 23.786 1.00 9.41 H new ATOM 0 HB2 ARG A 3 -7.832 -0.000 23.135 1.00 9.60 H new ATOM 0 HB3 ARG A 3 -6.368 0.389 22.253 1.00 9.60 H new ATOM 0 HG2 ARG A 3 -7.503 -2.277 21.579 1.00 9.84 H new ATOM 0 HG3 ARG A 3 -8.562 -0.935 21.194 1.00 9.84 H new ATOM 0 HD2 ARG A 3 -6.943 0.088 19.755 1.00 9.58 H new ATOM 0 HD3 ARG A 3 -5.631 -0.878 20.400 1.00 9.58 H new ATOM 0 HE ARG A 3 -6.092 -2.538 18.890 1.00 10.27 H new ATOM 0 HH11 ARG A 3 -9.253 -1.156 19.428 1.00 12.49 H new ATOM 0 HH12 ARG A 3 -9.877 -1.664 17.855 1.00 12.49 H new ATOM 0 HH21 ARG A 3 -6.748 -2.854 16.686 1.00 11.93 H new ATOM 0 HH22 ARG A 3 -8.457 -2.627 16.300 1.00 11.93 H new ATOM 90 N GLY A 4 -4.669 -3.129 22.899 1.00 8.54 N ATOM 91 CA GLY A 4 -3.394 -3.785 22.616 1.00 8.30 C ATOM 92 C GLY A 4 -2.578 -3.138 21.493 1.00 6.57 C ATOM 93 O GLY A 4 -1.496 -2.610 21.736 1.00 6.54 O ATOM 0 H GLY A 4 -5.427 -3.793 23.056 1.00 8.54 H new ATOM 0 HA2 GLY A 4 -2.794 -3.791 23.526 1.00 8.30 H new ATOM 0 HA3 GLY A 4 -3.586 -4.825 22.354 1.00 8.30 H new ATOM 97 N ARG A 5 -3.077 -3.213 20.257 1.00 5.48 N ATOM 98 CA ARG A 5 -2.463 -2.605 19.086 1.00 3.97 C ATOM 99 C ARG A 5 -3.584 -2.192 18.143 1.00 3.78 C ATOM 100 O ARG A 5 -4.578 -2.911 18.046 1.00 4.22 O ATOM 101 CB ARG A 5 -1.570 -3.615 18.349 1.00 3.94 C ATOM 102 CG ARG A 5 -0.213 -3.863 19.019 1.00 3.94 C ATOM 103 CD ARG A 5 0.647 -4.881 18.248 1.00 4.69 C ATOM 104 NE ARG A 5 0.805 -4.526 16.823 1.00 5.26 N ATOM 105 CZ ARG A 5 0.008 -4.928 15.817 1.00 6.26 C ATOM 106 NH1 ARG A 5 -0.947 -5.841 16.012 1.00 6.93 N ATOM 107 NH2 ARG A 5 0.121 -4.398 14.597 1.00 7.34 N ATOM 0 H ARG A 5 -3.941 -3.712 20.043 1.00 5.48 H new ATOM 0 HA ARG A 5 -1.854 -1.756 19.397 1.00 3.97 H new ATOM 0 HB2 ARG A 5 -2.102 -4.563 18.270 1.00 3.94 H new ATOM 0 HB3 ARG A 5 -1.401 -3.259 17.333 1.00 3.94 H new ATOM 0 HG2 ARG A 5 0.328 -2.920 19.097 1.00 3.94 H new ATOM 0 HG3 ARG A 5 -0.373 -4.223 20.035 1.00 3.94 H new ATOM 0 HD2 ARG A 5 1.630 -4.947 18.714 1.00 4.69 H new ATOM 0 HD3 ARG A 5 0.191 -5.868 18.325 1.00 4.69 H new ATOM 0 HE ARG A 5 1.590 -3.921 16.580 1.00 5.26 H new ATOM 0 HH11 ARG A 5 -1.083 -6.247 16.938 1.00 6.93 H new ATOM 0 HH12 ARG A 5 -1.541 -6.132 15.235 1.00 6.93 H new ATOM 0 HH21 ARG A 5 0.820 -3.677 14.417 1.00 7.34 H new ATOM 0 HH22 ARG A 5 -0.491 -4.714 13.845 1.00 7.34 H new ATOM 121 N GLN A 6 -3.424 -1.075 17.424 1.00 3.51 N ATOM 122 CA GLN A 6 -4.262 -0.662 16.329 1.00 3.52 C ATOM 123 C GLN A 6 -4.447 -1.836 15.364 1.00 2.57 C ATOM 124 O GLN A 6 -5.522 -2.434 15.334 1.00 2.95 O ATOM 125 CB GLN A 6 -3.555 0.553 15.703 1.00 3.90 C ATOM 126 CG GLN A 6 -4.154 0.914 14.353 1.00 4.44 C ATOM 127 CD GLN A 6 -3.730 2.289 13.848 1.00 4.87 C ATOM 128 OE1 GLN A 6 -2.848 2.927 14.413 1.00 5.36 O ATOM 129 NE2 GLN A 6 -4.347 2.754 12.766 1.00 5.52 N ATOM 0 H GLN A 6 -2.669 -0.416 17.610 1.00 3.51 H new ATOM 0 HA GLN A 6 -5.269 -0.373 16.631 1.00 3.52 H new ATOM 0 HB2 GLN A 6 -3.633 1.407 16.376 1.00 3.90 H new ATOM 0 HB3 GLN A 6 -2.493 0.336 15.585 1.00 3.90 H new ATOM 0 HG2 GLN A 6 -3.861 0.161 13.621 1.00 4.44 H new ATOM 0 HG3 GLN A 6 -5.241 0.882 14.426 1.00 4.44 H new ATOM 0 HE21 GLN A 6 -5.077 2.200 12.318 1.00 5.52 H new ATOM 0 HE22 GLN A 6 -4.090 3.664 12.384 1.00 5.52 H new ATOM 138 N THR A 7 -3.371 -2.170 14.643 1.00 1.70 N ATOM 139 CA THR A 7 -3.287 -3.154 13.580 1.00 1.14 C ATOM 140 C THR A 7 -4.259 -2.849 12.426 1.00 1.28 C ATOM 141 O THR A 7 -5.011 -1.878 12.475 1.00 2.33 O ATOM 142 CB THR A 7 -3.338 -4.567 14.191 1.00 1.63 C ATOM 143 OG1 THR A 7 -2.267 -5.372 13.714 1.00 2.18 O ATOM 144 CG2 THR A 7 -4.667 -5.282 13.990 1.00 2.66 C ATOM 0 H THR A 7 -2.471 -1.719 14.808 1.00 1.70 H new ATOM 0 HA THR A 7 -2.323 -3.099 13.074 1.00 1.14 H new ATOM 0 HB THR A 7 -3.230 -4.420 15.266 1.00 1.63 H new ATOM 0 HG1 THR A 7 -2.561 -6.305 13.653 1.00 2.18 H new ATOM 0 HG21 THR A 7 -4.622 -6.270 14.449 1.00 2.66 H new ATOM 0 HG22 THR A 7 -5.466 -4.703 14.454 1.00 2.66 H new ATOM 0 HG23 THR A 7 -4.866 -5.386 12.923 1.00 2.66 H new ATOM 152 N TYR A 8 -4.180 -3.638 11.353 1.00 0.80 N ATOM 153 CA TYR A 8 -4.919 -3.431 10.114 1.00 0.70 C ATOM 154 C TYR A 8 -5.883 -4.590 9.898 1.00 0.73 C ATOM 155 O TYR A 8 -5.658 -5.683 10.415 1.00 0.90 O ATOM 156 CB TYR A 8 -3.911 -3.334 8.962 1.00 0.66 C ATOM 157 CG TYR A 8 -2.795 -2.334 9.204 1.00 0.69 C ATOM 158 CD1 TYR A 8 -3.077 -1.089 9.806 1.00 1.89 C ATOM 159 CD2 TYR A 8 -1.458 -2.705 8.971 1.00 1.96 C ATOM 160 CE1 TYR A 8 -2.034 -0.241 10.205 1.00 2.02 C ATOM 161 CE2 TYR A 8 -0.413 -1.853 9.372 1.00 1.92 C ATOM 162 CZ TYR A 8 -0.703 -0.632 9.996 1.00 0.90 C ATOM 163 OH TYR A 8 0.319 0.176 10.394 1.00 1.09 O ATOM 0 H TYR A 8 -3.581 -4.463 11.325 1.00 0.80 H new ATOM 0 HA TYR A 8 -5.501 -2.511 10.161 1.00 0.70 H new ATOM 0 HB2 TYR A 8 -3.473 -4.318 8.791 1.00 0.66 H new ATOM 0 HB3 TYR A 8 -4.441 -3.058 8.050 1.00 0.66 H new ATOM 0 HD1 TYR A 8 -4.103 -0.788 9.960 1.00 1.89 H new ATOM 0 HD2 TYR A 8 -1.234 -3.643 8.485 1.00 1.96 H new ATOM 0 HE1 TYR A 8 -2.254 0.708 10.671 1.00 2.02 H new ATOM 0 HE2 TYR A 8 0.614 -2.140 9.199 1.00 1.92 H new ATOM 0 HH TYR A 8 1.175 -0.247 10.174 1.00 1.09 H new ATOM 173 N THR A 9 -6.949 -4.361 9.131 1.00 0.70 N ATOM 174 CA THR A 9 -7.862 -5.425 8.767 1.00 0.79 C ATOM 175 C THR A 9 -7.217 -6.258 7.662 1.00 0.73 C ATOM 176 O THR A 9 -6.370 -5.770 6.907 1.00 0.61 O ATOM 177 CB THR A 9 -9.216 -4.844 8.331 1.00 0.93 C ATOM 178 OG1 THR A 9 -9.050 -3.991 7.220 1.00 1.02 O ATOM 179 CG2 THR A 9 -9.873 -4.055 9.468 1.00 1.00 C ATOM 0 H THR A 9 -7.195 -3.446 8.754 1.00 0.70 H new ATOM 0 HA THR A 9 -8.057 -6.068 9.625 1.00 0.79 H new ATOM 0 HB THR A 9 -9.860 -5.681 8.062 1.00 0.93 H new ATOM 0 HG1 THR A 9 -9.811 -4.094 6.612 1.00 1.02 H new ATOM 0 HG21 THR A 9 -10.829 -3.656 9.129 1.00 1.00 H new ATOM 0 HG22 THR A 9 -10.036 -4.714 10.321 1.00 1.00 H new ATOM 0 HG23 THR A 9 -9.222 -3.233 9.764 1.00 1.00 H new ATOM 187 N ARG A 10 -7.660 -7.512 7.542 1.00 0.86 N ATOM 188 CA ARG A 10 -7.340 -8.329 6.386 1.00 0.93 C ATOM 189 C ARG A 10 -7.635 -7.523 5.124 1.00 0.87 C ATOM 190 O ARG A 10 -6.778 -7.414 4.256 1.00 0.85 O ATOM 191 CB ARG A 10 -8.149 -9.632 6.436 1.00 1.21 C ATOM 192 CG ARG A 10 -7.967 -10.523 5.218 1.00 1.61 C ATOM 193 CD ARG A 10 -6.534 -11.006 5.031 1.00 1.79 C ATOM 194 NE ARG A 10 -6.606 -12.171 4.158 1.00 2.54 N ATOM 195 CZ ARG A 10 -5.587 -12.981 3.828 1.00 3.69 C ATOM 196 NH1 ARG A 10 -4.337 -12.639 4.159 1.00 4.62 N ATOM 197 NH2 ARG A 10 -5.826 -14.129 3.183 1.00 4.60 N ATOM 0 H ARG A 10 -8.243 -7.978 8.238 1.00 0.86 H new ATOM 0 HA ARG A 10 -6.284 -8.600 6.383 1.00 0.93 H new ATOM 0 HB2 ARG A 10 -7.863 -10.191 7.327 1.00 1.21 H new ATOM 0 HB3 ARG A 10 -9.206 -9.387 6.539 1.00 1.21 H new ATOM 0 HG2 ARG A 10 -8.625 -11.387 5.307 1.00 1.61 H new ATOM 0 HG3 ARG A 10 -8.278 -9.977 4.327 1.00 1.61 H new ATOM 0 HD2 ARG A 10 -5.915 -10.226 4.588 1.00 1.79 H new ATOM 0 HD3 ARG A 10 -6.083 -11.265 5.989 1.00 1.79 H new ATOM 0 HE ARG A 10 -7.518 -12.392 3.759 1.00 2.54 H new ATOM 0 HH11 ARG A 10 -4.162 -11.767 4.659 1.00 4.62 H new ATOM 0 HH12 ARG A 10 -3.559 -13.250 3.911 1.00 4.62 H new ATOM 0 HH21 ARG A 10 -6.782 -14.389 2.942 1.00 4.60 H new ATOM 0 HH22 ARG A 10 -5.052 -14.744 2.932 1.00 4.60 H new ATOM 211 N TYR A 11 -8.833 -6.935 5.047 1.00 0.91 N ATOM 212 CA TYR A 11 -9.270 -6.217 3.859 1.00 0.95 C ATOM 213 C TYR A 11 -8.366 -5.019 3.560 1.00 0.84 C ATOM 214 O TYR A 11 -7.974 -4.824 2.411 1.00 0.90 O ATOM 215 CB TYR A 11 -10.744 -5.812 3.974 1.00 1.07 C ATOM 216 CG TYR A 11 -11.318 -5.150 2.730 1.00 1.15 C ATOM 217 CD1 TYR A 11 -11.066 -5.684 1.449 1.00 2.01 C ATOM 218 CD2 TYR A 11 -12.146 -4.018 2.854 1.00 2.18 C ATOM 219 CE1 TYR A 11 -11.606 -5.072 0.307 1.00 1.99 C ATOM 220 CE2 TYR A 11 -12.693 -3.413 1.709 1.00 2.32 C ATOM 221 CZ TYR A 11 -12.399 -3.923 0.433 1.00 1.38 C ATOM 222 OH TYR A 11 -13.010 -3.403 -0.668 1.00 1.54 O ATOM 0 H TYR A 11 -9.518 -6.946 5.803 1.00 0.91 H new ATOM 0 HA TYR A 11 -9.184 -6.893 3.009 1.00 0.95 H new ATOM 0 HB2 TYR A 11 -11.334 -6.699 4.202 1.00 1.07 H new ATOM 0 HB3 TYR A 11 -10.855 -5.130 4.817 1.00 1.07 H new ATOM 0 HD1 TYR A 11 -10.454 -6.568 1.346 1.00 2.01 H new ATOM 0 HD2 TYR A 11 -12.362 -3.613 3.832 1.00 2.18 H new ATOM 0 HE1 TYR A 11 -11.410 -5.487 -0.671 1.00 1.99 H new ATOM 0 HE2 TYR A 11 -13.340 -2.555 1.810 1.00 2.32 H new ATOM 0 HH TYR A 11 -13.523 -2.608 -0.413 1.00 1.54 H new ATOM 232 N GLN A 12 -8.003 -4.245 4.589 1.00 0.73 N ATOM 233 CA GLN A 12 -7.065 -3.143 4.434 1.00 0.66 C ATOM 234 C GLN A 12 -5.810 -3.635 3.718 1.00 0.58 C ATOM 235 O GLN A 12 -5.433 -3.097 2.677 1.00 0.64 O ATOM 236 CB GLN A 12 -6.747 -2.512 5.799 1.00 0.68 C ATOM 237 CG GLN A 12 -5.732 -1.366 5.693 1.00 1.02 C ATOM 238 CD GLN A 12 -5.354 -0.749 7.038 1.00 1.85 C ATOM 239 OE1 GLN A 12 -4.231 -0.290 7.210 1.00 3.29 O ATOM 240 NE2 GLN A 12 -6.281 -0.701 7.993 1.00 1.62 N ATOM 0 H GLN A 12 -8.350 -4.368 5.540 1.00 0.73 H new ATOM 0 HA GLN A 12 -7.514 -2.362 3.820 1.00 0.66 H new ATOM 0 HB2 GLN A 12 -7.668 -2.138 6.246 1.00 0.68 H new ATOM 0 HB3 GLN A 12 -6.356 -3.279 6.468 1.00 0.68 H new ATOM 0 HG2 GLN A 12 -4.829 -1.737 5.208 1.00 1.02 H new ATOM 0 HG3 GLN A 12 -6.143 -0.588 5.050 1.00 1.02 H new ATOM 0 HE21 GLN A 12 -7.208 -1.091 7.824 1.00 1.62 H new ATOM 0 HE22 GLN A 12 -6.064 -0.275 8.894 1.00 1.62 H new ATOM 249 N THR A 13 -5.166 -4.666 4.269 1.00 0.53 N ATOM 250 CA THR A 13 -3.952 -5.171 3.642 1.00 0.53 C ATOM 251 C THR A 13 -4.288 -5.820 2.293 1.00 0.64 C ATOM 252 O THR A 13 -3.459 -5.777 1.402 1.00 0.66 O ATOM 253 CB THR A 13 -3.149 -6.063 4.617 1.00 0.58 C ATOM 254 OG1 THR A 13 -2.006 -5.356 5.072 1.00 0.57 O ATOM 255 CG2 THR A 13 -2.614 -7.366 4.029 1.00 0.68 C ATOM 0 H THR A 13 -5.455 -5.151 5.119 1.00 0.53 H new ATOM 0 HA THR A 13 -3.278 -4.345 3.412 1.00 0.53 H new ATOM 0 HB THR A 13 -3.866 -6.312 5.399 1.00 0.58 H new ATOM 0 HG1 THR A 13 -1.470 -5.070 4.303 1.00 0.57 H new ATOM 0 HG21 THR A 13 -2.067 -7.914 4.796 1.00 0.68 H new ATOM 0 HG22 THR A 13 -3.446 -7.973 3.673 1.00 0.68 H new ATOM 0 HG23 THR A 13 -1.946 -7.143 3.197 1.00 0.68 H new ATOM 263 N LEU A 14 -5.482 -6.386 2.103 1.00 0.77 N ATOM 264 CA LEU A 14 -5.851 -7.097 0.883 1.00 0.79 C ATOM 265 C LEU A 14 -5.666 -6.187 -0.330 1.00 0.78 C ATOM 266 O LEU A 14 -4.928 -6.537 -1.253 1.00 0.73 O ATOM 267 CB LEU A 14 -7.297 -7.617 1.001 1.00 1.02 C ATOM 268 CG LEU A 14 -7.745 -8.734 0.045 1.00 1.39 C ATOM 269 CD1 LEU A 14 -7.696 -8.343 -1.434 1.00 2.46 C ATOM 270 CD2 LEU A 14 -6.985 -10.040 0.299 1.00 1.98 C ATOM 0 H LEU A 14 -6.226 -6.362 2.801 1.00 0.77 H new ATOM 0 HA LEU A 14 -5.198 -7.959 0.746 1.00 0.79 H new ATOM 0 HB2 LEU A 14 -7.441 -7.973 2.021 1.00 1.02 H new ATOM 0 HB3 LEU A 14 -7.968 -6.770 0.862 1.00 1.02 H new ATOM 0 HG LEU A 14 -8.797 -8.901 0.274 1.00 1.39 H new ATOM 0 HD11 LEU A 14 -8.027 -9.184 -2.044 1.00 2.46 H new ATOM 0 HD12 LEU A 14 -8.352 -7.490 -1.607 1.00 2.46 H new ATOM 0 HD13 LEU A 14 -6.675 -8.077 -1.706 1.00 2.46 H new ATOM 0 HD21 LEU A 14 -7.331 -10.804 -0.397 1.00 1.98 H new ATOM 0 HD22 LEU A 14 -5.918 -9.874 0.154 1.00 1.98 H new ATOM 0 HD23 LEU A 14 -7.165 -10.373 1.321 1.00 1.98 H new ATOM 282 N GLU A 15 -6.320 -5.019 -0.350 1.00 0.88 N ATOM 283 CA GLU A 15 -6.253 -4.179 -1.544 1.00 0.94 C ATOM 284 C GLU A 15 -4.887 -3.489 -1.676 1.00 0.85 C ATOM 285 O GLU A 15 -4.368 -3.380 -2.783 1.00 0.89 O ATOM 286 CB GLU A 15 -7.473 -3.273 -1.705 1.00 1.23 C ATOM 287 CG GLU A 15 -7.483 -2.086 -0.753 1.00 1.98 C ATOM 288 CD GLU A 15 -8.768 -1.287 -0.936 1.00 3.15 C ATOM 289 OE1 GLU A 15 -9.829 -1.826 -0.552 1.00 3.60 O ATOM 290 OE2 GLU A 15 -8.667 -0.167 -1.479 1.00 4.45 O ATOM 0 H GLU A 15 -6.880 -4.647 0.417 1.00 0.88 H new ATOM 0 HA GLU A 15 -6.316 -4.830 -2.416 1.00 0.94 H new ATOM 0 HB2 GLU A 15 -7.509 -2.905 -2.730 1.00 1.23 H new ATOM 0 HB3 GLU A 15 -8.376 -3.863 -1.546 1.00 1.23 H new ATOM 0 HG2 GLU A 15 -7.404 -2.434 0.277 1.00 1.98 H new ATOM 0 HG3 GLU A 15 -6.618 -1.450 -0.942 1.00 1.98 H new ATOM 297 N LEU A 16 -4.220 -3.222 -0.547 1.00 0.73 N ATOM 298 CA LEU A 16 -2.787 -2.944 -0.544 1.00 0.62 C ATOM 299 C LEU A 16 -1.964 -4.051 -1.216 1.00 0.58 C ATOM 300 O LEU A 16 -1.136 -3.729 -2.066 1.00 0.59 O ATOM 301 CB LEU A 16 -2.268 -2.716 0.873 1.00 0.55 C ATOM 302 CG LEU A 16 -2.385 -1.318 1.459 1.00 0.46 C ATOM 303 CD1 LEU A 16 -3.644 -0.568 1.061 1.00 0.54 C ATOM 304 CD2 LEU A 16 -2.194 -1.421 2.968 1.00 0.46 C ATOM 0 H LEU A 16 -4.654 -3.194 0.375 1.00 0.73 H new ATOM 0 HA LEU A 16 -2.661 -2.032 -1.128 1.00 0.62 H new ATOM 0 HB2 LEU A 16 -2.796 -3.401 1.536 1.00 0.55 H new ATOM 0 HB3 LEU A 16 -1.216 -3.000 0.893 1.00 0.55 H new ATOM 0 HG LEU A 16 -1.598 -0.699 1.029 1.00 0.46 H new ATOM 0 HD11 LEU A 16 -3.642 0.418 1.525 1.00 0.54 H new ATOM 0 HD12 LEU A 16 -3.675 -0.459 -0.023 1.00 0.54 H new ATOM 0 HD13 LEU A 16 -4.520 -1.124 1.395 1.00 0.54 H new ATOM 0 HD21 LEU A 16 -2.273 -0.429 3.413 1.00 0.46 H new ATOM 0 HD22 LEU A 16 -2.962 -2.070 3.388 1.00 0.46 H new ATOM 0 HD23 LEU A 16 -1.210 -1.837 3.183 1.00 0.46 H new ATOM 316 N GLU A 17 -2.171 -5.331 -0.921 1.00 0.59 N ATOM 317 CA GLU A 17 -1.433 -6.418 -1.538 1.00 0.59 C ATOM 318 C GLU A 17 -1.778 -6.536 -3.022 1.00 0.70 C ATOM 319 O GLU A 17 -0.872 -6.585 -3.854 1.00 0.78 O ATOM 320 CB GLU A 17 -1.650 -7.717 -0.752 1.00 0.71 C ATOM 321 CG GLU A 17 -0.932 -7.714 0.595 1.00 1.08 C ATOM 322 CD GLU A 17 -1.020 -9.050 1.325 1.00 1.52 C ATOM 323 OE1 GLU A 17 -2.146 -9.576 1.444 1.00 2.97 O ATOM 324 OE2 GLU A 17 0.057 -9.503 1.780 1.00 1.72 O ATOM 0 H GLU A 17 -2.864 -5.641 -0.240 1.00 0.59 H new ATOM 0 HA GLU A 17 -0.365 -6.204 -1.497 1.00 0.59 H new ATOM 0 HB2 GLU A 17 -2.718 -7.866 -0.590 1.00 0.71 H new ATOM 0 HB3 GLU A 17 -1.297 -8.560 -1.346 1.00 0.71 H new ATOM 0 HG2 GLU A 17 0.117 -7.460 0.440 1.00 1.08 H new ATOM 0 HG3 GLU A 17 -1.359 -6.934 1.225 1.00 1.08 H new ATOM 331 N LYS A 18 -3.062 -6.561 -3.388 1.00 0.79 N ATOM 332 CA LYS A 18 -3.409 -6.675 -4.799 1.00 0.94 C ATOM 333 C LYS A 18 -2.990 -5.440 -5.598 1.00 0.88 C ATOM 334 O LYS A 18 -2.804 -5.537 -6.811 1.00 0.99 O ATOM 335 CB LYS A 18 -4.865 -7.097 -5.035 1.00 1.18 C ATOM 336 CG LYS A 18 -5.910 -5.971 -4.959 1.00 2.06 C ATOM 337 CD LYS A 18 -6.666 -5.716 -6.285 1.00 3.12 C ATOM 338 CE LYS A 18 -6.330 -4.383 -6.979 1.00 4.81 C ATOM 339 NZ LYS A 18 -5.097 -4.397 -7.800 1.00 5.72 N ATOM 0 H LYS A 18 -3.853 -6.506 -2.747 1.00 0.79 H new ATOM 0 HA LYS A 18 -2.818 -7.501 -5.194 1.00 0.94 H new ATOM 0 HB2 LYS A 18 -4.933 -7.564 -6.017 1.00 1.18 H new ATOM 0 HB3 LYS A 18 -5.126 -7.859 -4.301 1.00 1.18 H new ATOM 0 HG2 LYS A 18 -6.634 -6.215 -4.182 1.00 2.06 H new ATOM 0 HG3 LYS A 18 -5.413 -5.050 -4.654 1.00 2.06 H new ATOM 0 HD2 LYS A 18 -6.447 -6.532 -6.973 1.00 3.12 H new ATOM 0 HD3 LYS A 18 -7.737 -5.745 -6.086 1.00 3.12 H new ATOM 0 HE2 LYS A 18 -7.169 -4.101 -7.615 1.00 4.81 H new ATOM 0 HE3 LYS A 18 -6.233 -3.609 -6.218 1.00 4.81 H new ATOM 0 HZ1 LYS A 18 -4.600 -3.490 -7.695 1.00 5.72 H new ATOM 0 HZ2 LYS A 18 -4.477 -5.170 -7.483 1.00 5.72 H new ATOM 0 HZ3 LYS A 18 -5.347 -4.542 -8.799 1.00 5.72 H new ATOM 353 N GLU A 19 -2.897 -4.261 -4.979 1.00 0.83 N ATOM 354 CA GLU A 19 -2.317 -3.104 -5.647 1.00 0.84 C ATOM 355 C GLU A 19 -0.804 -3.267 -5.742 1.00 0.80 C ATOM 356 O GLU A 19 -0.256 -3.054 -6.816 1.00 0.88 O ATOM 357 CB GLU A 19 -2.731 -1.783 -4.992 1.00 0.88 C ATOM 358 CG GLU A 19 -4.173 -1.416 -5.379 1.00 1.39 C ATOM 359 CD GLU A 19 -4.295 -0.978 -6.833 1.00 2.15 C ATOM 360 OE1 GLU A 19 -4.503 -1.839 -7.718 1.00 3.36 O ATOM 361 OE2 GLU A 19 -4.145 0.231 -7.109 1.00 2.75 O ATOM 0 H GLU A 19 -3.214 -4.087 -4.025 1.00 0.83 H new ATOM 0 HA GLU A 19 -2.715 -3.056 -6.661 1.00 0.84 H new ATOM 0 HB2 GLU A 19 -2.650 -1.867 -3.908 1.00 0.88 H new ATOM 0 HB3 GLU A 19 -2.052 -0.989 -5.302 1.00 0.88 H new ATOM 0 HG2 GLU A 19 -4.822 -2.275 -5.206 1.00 1.39 H new ATOM 0 HG3 GLU A 19 -4.527 -0.614 -4.731 1.00 1.39 H new ATOM 368 N PHE A 20 -0.141 -3.699 -4.667 1.00 0.73 N ATOM 369 CA PHE A 20 1.289 -3.993 -4.673 1.00 0.71 C ATOM 370 C PHE A 20 1.655 -4.940 -5.824 1.00 0.71 C ATOM 371 O PHE A 20 2.641 -4.732 -6.530 1.00 0.78 O ATOM 372 CB PHE A 20 1.705 -4.564 -3.311 1.00 0.78 C ATOM 373 CG PHE A 20 3.200 -4.630 -3.128 1.00 1.01 C ATOM 374 CD1 PHE A 20 3.913 -3.420 -3.099 1.00 2.42 C ATOM 375 CD2 PHE A 20 3.892 -5.834 -3.355 1.00 1.73 C ATOM 376 CE1 PHE A 20 5.308 -3.413 -3.226 1.00 2.54 C ATOM 377 CE2 PHE A 20 5.299 -5.842 -3.358 1.00 1.79 C ATOM 378 CZ PHE A 20 6.008 -4.630 -3.261 1.00 1.35 C ATOM 0 H PHE A 20 -0.587 -3.855 -3.763 1.00 0.73 H new ATOM 0 HA PHE A 20 1.841 -3.068 -4.840 1.00 0.71 H new ATOM 0 HB2 PHE A 20 1.275 -3.950 -2.520 1.00 0.78 H new ATOM 0 HB3 PHE A 20 1.287 -5.565 -3.200 1.00 0.78 H new ATOM 0 HD1 PHE A 20 3.381 -2.488 -2.978 1.00 2.42 H new ATOM 0 HD2 PHE A 20 3.345 -6.749 -3.526 1.00 1.73 H new ATOM 0 HE1 PHE A 20 5.842 -2.477 -3.297 1.00 2.54 H new ATOM 0 HE2 PHE A 20 5.834 -6.777 -3.435 1.00 1.79 H new ATOM 0 HZ PHE A 20 7.087 -4.636 -3.214 1.00 1.35 H new ATOM 388 N HIS A 21 0.825 -5.967 -6.029 1.00 0.73 N ATOM 389 CA HIS A 21 0.902 -6.869 -7.170 1.00 0.79 C ATOM 390 C HIS A 21 0.804 -6.115 -8.504 1.00 0.85 C ATOM 391 O HIS A 21 1.571 -6.399 -9.419 1.00 0.98 O ATOM 392 CB HIS A 21 -0.201 -7.928 -7.032 1.00 1.02 C ATOM 393 CG HIS A 21 -0.407 -8.804 -8.241 1.00 2.18 C ATOM 394 ND1 HIS A 21 -1.622 -9.093 -8.820 1.00 3.69 N ATOM 395 CD2 HIS A 21 0.560 -9.455 -8.961 1.00 2.92 C ATOM 396 CE1 HIS A 21 -1.389 -9.895 -9.873 1.00 4.79 C ATOM 397 NE2 HIS A 21 -0.076 -10.145 -9.999 1.00 4.37 N ATOM 0 H HIS A 21 0.065 -6.195 -5.388 1.00 0.73 H new ATOM 0 HA HIS A 21 1.876 -7.359 -7.175 1.00 0.79 H new ATOM 0 HB2 HIS A 21 0.034 -8.564 -6.178 1.00 1.02 H new ATOM 0 HB3 HIS A 21 -1.140 -7.423 -6.805 1.00 1.02 H new ATOM 0 HD2 HIS A 21 1.622 -9.439 -8.763 1.00 2.92 H new ATOM 0 HE1 HIS A 21 -2.154 -10.285 -10.528 1.00 4.79 H new ATOM 0 HE2 HIS A 21 0.370 -10.724 -10.711 1.00 4.37 H new ATOM 405 N PHE A 22 -0.138 -5.177 -8.641 1.00 0.82 N ATOM 406 CA PHE A 22 -0.364 -4.447 -9.873 1.00 0.83 C ATOM 407 C PHE A 22 0.777 -3.459 -10.149 1.00 0.84 C ATOM 408 O PHE A 22 1.215 -3.328 -11.288 1.00 1.06 O ATOM 409 CB PHE A 22 -1.705 -3.710 -9.765 1.00 1.01 C ATOM 410 CG PHE A 22 -2.961 -4.491 -10.128 1.00 1.11 C ATOM 411 CD1 PHE A 22 -3.076 -5.867 -9.850 1.00 1.76 C ATOM 412 CD2 PHE A 22 -4.028 -3.823 -10.760 1.00 2.57 C ATOM 413 CE1 PHE A 22 -4.237 -6.570 -10.218 1.00 1.83 C ATOM 414 CE2 PHE A 22 -5.186 -4.527 -11.133 1.00 2.72 C ATOM 415 CZ PHE A 22 -5.289 -5.903 -10.868 1.00 1.52 C ATOM 0 H PHE A 22 -0.768 -4.907 -7.885 1.00 0.82 H new ATOM 0 HA PHE A 22 -0.393 -5.147 -10.708 1.00 0.83 H new ATOM 0 HB2 PHE A 22 -1.813 -3.354 -8.740 1.00 1.01 H new ATOM 0 HB3 PHE A 22 -1.659 -2.829 -10.405 1.00 1.01 H new ATOM 0 HD1 PHE A 22 -2.269 -6.384 -9.352 1.00 1.76 H new ATOM 0 HD2 PHE A 22 -3.956 -2.764 -10.959 1.00 2.57 H new ATOM 0 HE1 PHE A 22 -4.320 -7.625 -10.001 1.00 1.83 H new ATOM 0 HE2 PHE A 22 -5.997 -4.010 -11.624 1.00 2.72 H new ATOM 0 HZ PHE A 22 -6.174 -6.446 -11.163 1.00 1.52 H new ATOM 425 N ASN A 23 1.216 -2.716 -9.129 1.00 0.93 N ATOM 426 CA ASN A 23 2.249 -1.698 -9.238 1.00 1.13 C ATOM 427 C ASN A 23 2.990 -1.596 -7.905 1.00 0.84 C ATOM 428 O ASN A 23 2.385 -1.482 -6.842 1.00 0.70 O ATOM 429 CB ASN A 23 1.636 -0.349 -9.641 1.00 1.55 C ATOM 430 CG ASN A 23 2.691 0.733 -9.890 1.00 3.06 C ATOM 431 OD1 ASN A 23 3.850 0.609 -9.499 1.00 4.62 O ATOM 432 ND2 ASN A 23 2.303 1.813 -10.560 1.00 3.55 N ATOM 0 H ASN A 23 0.849 -2.813 -8.182 1.00 0.93 H new ATOM 0 HA ASN A 23 2.959 -1.977 -10.016 1.00 1.13 H new ATOM 0 HB2 ASN A 23 1.039 -0.482 -10.543 1.00 1.55 H new ATOM 0 HB3 ASN A 23 0.958 -0.015 -8.856 1.00 1.55 H new ATOM 0 HD21 ASN A 23 2.971 2.558 -10.758 1.00 3.55 H new ATOM 0 HD22 ASN A 23 1.337 1.897 -10.876 1.00 3.55 H new ATOM 439 N ARG A 24 4.319 -1.621 -7.986 1.00 1.01 N ATOM 440 CA ARG A 24 5.228 -1.640 -6.858 1.00 0.97 C ATOM 441 C ARG A 24 5.280 -0.299 -6.115 1.00 1.05 C ATOM 442 O ARG A 24 5.742 -0.268 -4.974 1.00 1.42 O ATOM 443 CB ARG A 24 6.594 -2.066 -7.408 1.00 1.42 C ATOM 444 CG ARG A 24 7.610 -2.426 -6.318 1.00 1.79 C ATOM 445 CD ARG A 24 8.618 -3.446 -6.864 1.00 1.90 C ATOM 446 NE ARG A 24 7.959 -4.735 -7.153 1.00 2.10 N ATOM 447 CZ ARG A 24 7.713 -5.719 -6.272 1.00 3.60 C ATOM 448 NH1 ARG A 24 8.284 -5.694 -5.065 1.00 4.84 N ATOM 449 NH2 ARG A 24 6.900 -6.728 -6.606 1.00 4.70 N ATOM 0 H ARG A 24 4.806 -1.629 -8.882 1.00 1.01 H new ATOM 0 HA ARG A 24 4.883 -2.346 -6.102 1.00 0.97 H new ATOM 0 HB2 ARG A 24 6.460 -2.925 -8.066 1.00 1.42 H new ATOM 0 HB3 ARG A 24 6.999 -1.258 -8.018 1.00 1.42 H new ATOM 0 HG2 ARG A 24 8.131 -1.529 -5.983 1.00 1.79 H new ATOM 0 HG3 ARG A 24 7.095 -2.838 -5.450 1.00 1.79 H new ATOM 0 HD2 ARG A 24 9.079 -3.057 -7.772 1.00 1.90 H new ATOM 0 HD3 ARG A 24 9.418 -3.596 -6.139 1.00 1.90 H new ATOM 0 HE ARG A 24 7.661 -4.894 -8.116 1.00 2.10 H new ATOM 0 HH11 ARG A 24 8.907 -4.927 -4.811 1.00 4.84 H new ATOM 0 HH12 ARG A 24 8.097 -6.441 -4.397 1.00 4.84 H new ATOM 0 HH21 ARG A 24 6.467 -6.750 -7.529 1.00 4.70 H new ATOM 0 HH22 ARG A 24 6.713 -7.475 -5.937 1.00 4.70 H new ATOM 463 N TYR A 25 4.844 0.801 -6.743 1.00 1.04 N ATOM 464 CA TYR A 25 4.847 2.136 -6.148 1.00 1.28 C ATOM 465 C TYR A 25 3.536 2.834 -6.512 1.00 0.83 C ATOM 466 O TYR A 25 3.176 2.869 -7.686 1.00 0.94 O ATOM 467 CB TYR A 25 6.033 2.949 -6.686 1.00 1.94 C ATOM 468 CG TYR A 25 7.384 2.258 -6.629 1.00 2.35 C ATOM 469 CD1 TYR A 25 7.826 1.500 -7.729 1.00 1.89 C ATOM 470 CD2 TYR A 25 8.236 2.442 -5.524 1.00 3.96 C ATOM 471 CE1 TYR A 25 9.110 0.930 -7.728 1.00 2.15 C ATOM 472 CE2 TYR A 25 9.535 1.898 -5.537 1.00 4.33 C ATOM 473 CZ TYR A 25 9.973 1.146 -6.639 1.00 3.12 C ATOM 474 OH TYR A 25 11.238 0.626 -6.656 1.00 3.47 O ATOM 0 H TYR A 25 4.474 0.784 -7.693 1.00 1.04 H new ATOM 0 HA TYR A 25 4.941 2.057 -5.065 1.00 1.28 H new ATOM 0 HB2 TYR A 25 5.826 3.217 -7.722 1.00 1.94 H new ATOM 0 HB3 TYR A 25 6.097 3.880 -6.122 1.00 1.94 H new ATOM 0 HD1 TYR A 25 7.175 1.356 -8.578 1.00 1.89 H new ATOM 0 HD2 TYR A 25 7.893 3.001 -4.666 1.00 3.96 H new ATOM 0 HE1 TYR A 25 9.434 0.326 -8.563 1.00 2.15 H new ATOM 0 HE2 TYR A 25 10.195 2.060 -4.698 1.00 4.33 H new ATOM 0 HH TYR A 25 11.556 0.569 -7.581 1.00 3.47 H new ATOM 484 N LEU A 26 2.814 3.386 -5.532 1.00 1.08 N ATOM 485 CA LEU A 26 1.516 3.995 -5.787 1.00 1.03 C ATOM 486 C LEU A 26 1.623 5.486 -6.127 1.00 1.21 C ATOM 487 O LEU A 26 2.416 6.225 -5.530 1.00 1.68 O ATOM 488 CB LEU A 26 0.567 3.764 -4.613 1.00 1.57 C ATOM 489 CG LEU A 26 -0.118 2.393 -4.655 1.00 1.64 C ATOM 490 CD1 LEU A 26 -0.788 2.172 -3.303 1.00 2.09 C ATOM 491 CD2 LEU A 26 -1.231 2.347 -5.706 1.00 1.59 C ATOM 0 H LEU A 26 3.111 3.421 -4.557 1.00 1.08 H new ATOM 0 HA LEU A 26 1.102 3.503 -6.667 1.00 1.03 H new ATOM 0 HB2 LEU A 26 1.123 3.857 -3.680 1.00 1.57 H new ATOM 0 HB3 LEU A 26 -0.194 4.544 -4.610 1.00 1.57 H new ATOM 0 HG LEU A 26 0.634 1.641 -4.893 1.00 1.64 H new ATOM 0 HD11 LEU A 26 -1.287 1.203 -3.298 1.00 2.09 H new ATOM 0 HD12 LEU A 26 -0.035 2.197 -2.515 1.00 2.09 H new ATOM 0 HD13 LEU A 26 -1.522 2.958 -3.128 1.00 2.09 H new ATOM 0 HD21 LEU A 26 -1.692 1.359 -5.705 1.00 1.59 H new ATOM 0 HD22 LEU A 26 -1.984 3.099 -5.471 1.00 1.59 H new ATOM 0 HD23 LEU A 26 -0.810 2.550 -6.691 1.00 1.59 H new ATOM 503 N THR A 27 0.780 5.934 -7.059 1.00 1.17 N ATOM 504 CA THR A 27 0.713 7.310 -7.538 1.00 1.34 C ATOM 505 C THR A 27 -0.113 8.167 -6.575 1.00 1.21 C ATOM 506 O THR A 27 -0.782 7.634 -5.694 1.00 1.01 O ATOM 507 CB THR A 27 0.097 7.308 -8.947 1.00 1.58 C ATOM 508 OG1 THR A 27 -1.197 6.738 -8.901 1.00 1.59 O ATOM 509 CG2 THR A 27 0.962 6.504 -9.924 1.00 1.73 C ATOM 0 H THR A 27 0.102 5.324 -7.516 1.00 1.17 H new ATOM 0 HA THR A 27 1.713 7.741 -7.584 1.00 1.34 H new ATOM 0 HB THR A 27 0.041 8.340 -9.294 1.00 1.58 H new ATOM 0 HG1 THR A 27 -1.587 6.740 -9.800 1.00 1.59 H new ATOM 0 HG21 THR A 27 0.504 6.519 -10.913 1.00 1.73 H new ATOM 0 HG22 THR A 27 1.957 6.947 -9.978 1.00 1.73 H new ATOM 0 HG23 THR A 27 1.042 5.474 -9.576 1.00 1.73 H new ATOM 517 N ARG A 28 -0.082 9.496 -6.735 1.00 1.41 N ATOM 518 CA ARG A 28 -0.812 10.405 -5.864 1.00 1.32 C ATOM 519 C ARG A 28 -2.313 10.109 -5.921 1.00 1.27 C ATOM 520 O ARG A 28 -2.953 9.936 -4.889 1.00 1.15 O ATOM 521 CB ARG A 28 -0.468 11.856 -6.244 1.00 1.45 C ATOM 522 CG ARG A 28 -1.100 12.871 -5.280 1.00 1.36 C ATOM 523 CD ARG A 28 -2.389 13.489 -5.834 1.00 3.18 C ATOM 524 NE ARG A 28 -2.109 14.549 -6.821 1.00 4.37 N ATOM 525 CZ ARG A 28 -2.987 15.490 -7.213 1.00 5.98 C ATOM 526 NH1 ARG A 28 -4.253 15.446 -6.780 1.00 6.67 N ATOM 527 NH2 ARG A 28 -2.597 16.471 -8.036 1.00 7.34 N ATOM 0 H ARG A 28 0.449 9.963 -7.470 1.00 1.41 H new ATOM 0 HA ARG A 28 -0.512 10.258 -4.826 1.00 1.32 H new ATOM 0 HB2 ARG A 28 0.615 11.983 -6.245 1.00 1.45 H new ATOM 0 HB3 ARG A 28 -0.813 12.056 -7.258 1.00 1.45 H new ATOM 0 HG2 ARG A 28 -1.316 12.379 -4.331 1.00 1.36 H new ATOM 0 HG3 ARG A 28 -0.382 13.664 -5.072 1.00 1.36 H new ATOM 0 HD2 ARG A 28 -2.995 12.711 -6.299 1.00 3.18 H new ATOM 0 HD3 ARG A 28 -2.976 13.902 -5.014 1.00 3.18 H new ATOM 0 HE ARG A 28 -1.178 14.570 -7.238 1.00 4.37 H new ATOM 0 HH11 ARG A 28 -4.552 14.699 -6.153 1.00 6.67 H new ATOM 0 HH12 ARG A 28 -4.919 16.159 -7.077 1.00 6.67 H new ATOM 0 HH21 ARG A 28 -1.633 16.506 -8.367 1.00 7.34 H new ATOM 0 HH22 ARG A 28 -3.264 17.184 -8.332 1.00 7.34 H new ATOM 541 N ARG A 29 -2.891 10.045 -7.127 1.00 1.41 N ATOM 542 CA ARG A 29 -4.322 9.795 -7.232 1.00 1.43 C ATOM 543 C ARG A 29 -4.676 8.422 -6.652 1.00 1.35 C ATOM 544 O ARG A 29 -5.637 8.325 -5.894 1.00 1.38 O ATOM 545 CB ARG A 29 -4.848 9.999 -8.663 1.00 1.71 C ATOM 546 CG ARG A 29 -6.374 9.813 -8.644 1.00 3.26 C ATOM 547 CD ARG A 29 -7.096 10.215 -9.942 1.00 3.83 C ATOM 548 NE ARG A 29 -8.532 9.893 -9.835 1.00 5.37 N ATOM 549 CZ ARG A 29 -8.983 8.640 -9.659 1.00 6.84 C ATOM 550 NH1 ARG A 29 -8.242 7.618 -10.097 1.00 7.36 N ATOM 551 NH2 ARG A 29 -10.120 8.410 -8.999 1.00 8.29 N ATOM 0 H ARG A 29 -2.402 10.160 -8.015 1.00 1.41 H new ATOM 0 HA ARG A 29 -4.838 10.541 -6.628 1.00 1.43 H new ATOM 0 HB2 ARG A 29 -4.591 10.995 -9.024 1.00 1.71 H new ATOM 0 HB3 ARG A 29 -4.386 9.284 -9.344 1.00 1.71 H new ATOM 0 HG2 ARG A 29 -6.594 8.767 -8.433 1.00 3.26 H new ATOM 0 HG3 ARG A 29 -6.786 10.398 -7.821 1.00 3.26 H new ATOM 0 HD2 ARG A 29 -6.966 11.281 -10.126 1.00 3.83 H new ATOM 0 HD3 ARG A 29 -6.658 9.689 -10.790 1.00 3.83 H new ATOM 0 HE ARG A 29 -9.210 10.653 -9.897 1.00 5.37 H new ATOM 0 HH11 ARG A 29 -7.349 7.796 -10.557 1.00 7.36 H new ATOM 0 HH12 ARG A 29 -8.569 6.660 -9.972 1.00 7.36 H new ATOM 0 HH21 ARG A 29 -10.657 9.190 -8.621 1.00 8.29 H new ATOM 0 HH22 ARG A 29 -10.452 7.454 -8.872 1.00 8.29 H new ATOM 565 N ARG A 30 -3.922 7.368 -6.988 1.00 1.32 N ATOM 566 CA ARG A 30 -4.222 6.042 -6.456 1.00 1.26 C ATOM 567 C ARG A 30 -4.089 6.028 -4.932 1.00 1.08 C ATOM 568 O ARG A 30 -4.953 5.483 -4.252 1.00 1.06 O ATOM 569 CB ARG A 30 -3.400 4.949 -7.149 1.00 1.34 C ATOM 570 CG ARG A 30 -3.902 4.701 -8.580 1.00 1.71 C ATOM 571 CD ARG A 30 -5.092 3.725 -8.584 1.00 2.59 C ATOM 572 NE ARG A 30 -4.662 2.315 -8.667 1.00 2.04 N ATOM 573 CZ ARG A 30 -4.465 1.628 -9.801 1.00 2.81 C ATOM 574 NH1 ARG A 30 -4.514 2.256 -10.982 1.00 4.23 N ATOM 575 NH2 ARG A 30 -4.216 0.320 -9.744 1.00 3.22 N ATOM 0 H ARG A 30 -3.117 7.409 -7.613 1.00 1.32 H new ATOM 0 HA ARG A 30 -5.262 5.808 -6.682 1.00 1.26 H new ATOM 0 HB2 ARG A 30 -2.350 5.241 -7.174 1.00 1.34 H new ATOM 0 HB3 ARG A 30 -3.460 4.025 -6.574 1.00 1.34 H new ATOM 0 HG2 ARG A 30 -4.200 5.646 -9.034 1.00 1.71 H new ATOM 0 HG3 ARG A 30 -3.093 4.297 -9.188 1.00 1.71 H new ATOM 0 HD2 ARG A 30 -5.681 3.870 -7.678 1.00 2.59 H new ATOM 0 HD3 ARG A 30 -5.743 3.954 -9.427 1.00 2.59 H new ATOM 0 HE ARG A 30 -4.501 1.823 -7.788 1.00 2.04 H new ATOM 0 HH11 ARG A 30 -4.701 3.258 -11.019 1.00 4.23 H new ATOM 0 HH12 ARG A 30 -4.364 1.733 -11.845 1.00 4.23 H new ATOM 0 HH21 ARG A 30 -4.176 -0.153 -8.841 1.00 3.22 H new ATOM 0 HH22 ARG A 30 -4.065 -0.208 -10.603 1.00 3.22 H new ATOM 589 N ARG A 31 -3.075 6.698 -4.377 1.00 0.99 N ATOM 590 CA ARG A 31 -3.019 6.923 -2.942 1.00 0.85 C ATOM 591 C ARG A 31 -4.265 7.640 -2.425 1.00 0.82 C ATOM 592 O ARG A 31 -4.822 7.177 -1.439 1.00 0.79 O ATOM 593 CB ARG A 31 -1.724 7.605 -2.500 1.00 0.86 C ATOM 594 CG ARG A 31 -0.589 6.586 -2.545 1.00 1.13 C ATOM 595 CD ARG A 31 0.752 7.154 -2.082 1.00 1.20 C ATOM 596 NE ARG A 31 1.582 7.496 -3.244 1.00 2.56 N ATOM 597 CZ ARG A 31 2.128 8.676 -3.555 1.00 3.47 C ATOM 598 NH1 ARG A 31 1.854 9.789 -2.869 1.00 4.30 N ATOM 599 NH2 ARG A 31 2.971 8.702 -4.591 1.00 4.45 N ATOM 0 H ARG A 31 -2.291 7.089 -4.900 1.00 0.99 H new ATOM 0 HA ARG A 31 -3.010 5.938 -2.476 1.00 0.85 H new ATOM 0 HB2 ARG A 31 -1.500 8.448 -3.153 1.00 0.86 H new ATOM 0 HB3 ARG A 31 -1.833 8.004 -1.491 1.00 0.86 H new ATOM 0 HG2 ARG A 31 -0.850 5.733 -1.918 1.00 1.13 H new ATOM 0 HG3 ARG A 31 -0.485 6.213 -3.564 1.00 1.13 H new ATOM 0 HD2 ARG A 31 0.588 8.040 -1.468 1.00 1.20 H new ATOM 0 HD3 ARG A 31 1.269 6.425 -1.458 1.00 1.20 H new ATOM 0 HE ARG A 31 1.766 6.735 -3.898 1.00 2.56 H new ATOM 0 HH11 ARG A 31 1.209 9.756 -2.079 1.00 4.30 H new ATOM 0 HH12 ARG A 31 2.289 10.672 -3.135 1.00 4.30 H new ATOM 0 HH21 ARG A 31 3.173 7.845 -5.106 1.00 4.45 H new ATOM 0 HH22 ARG A 31 3.413 9.579 -4.867 1.00 4.45 H new ATOM 613 N ILE A 32 -4.778 8.680 -3.086 1.00 0.92 N ATOM 614 CA ILE A 32 -6.051 9.265 -2.663 1.00 0.96 C ATOM 615 C ILE A 32 -7.161 8.199 -2.642 1.00 1.00 C ATOM 616 O ILE A 32 -7.801 7.988 -1.607 1.00 0.94 O ATOM 617 CB ILE A 32 -6.409 10.512 -3.500 1.00 1.18 C ATOM 618 CG1 ILE A 32 -5.487 11.667 -3.068 1.00 1.20 C ATOM 619 CG2 ILE A 32 -7.886 10.908 -3.316 1.00 1.28 C ATOM 620 CD1 ILE A 32 -5.588 12.907 -3.961 1.00 2.61 C ATOM 0 H ILE A 32 -4.345 9.125 -3.895 1.00 0.92 H new ATOM 0 HA ILE A 32 -5.947 9.622 -1.638 1.00 0.96 H new ATOM 0 HB ILE A 32 -6.265 10.288 -4.557 1.00 1.18 H new ATOM 0 HG12 ILE A 32 -5.729 11.948 -2.043 1.00 1.20 H new ATOM 0 HG13 ILE A 32 -4.455 11.315 -3.067 1.00 1.20 H new ATOM 0 HG21 ILE A 32 -8.104 11.789 -3.919 1.00 1.28 H new ATOM 0 HG22 ILE A 32 -8.526 10.084 -3.633 1.00 1.28 H new ATOM 0 HG23 ILE A 32 -8.075 11.131 -2.266 1.00 1.28 H new ATOM 0 HD11 ILE A 32 -4.909 13.677 -3.593 1.00 2.61 H new ATOM 0 HD12 ILE A 32 -5.317 12.642 -4.983 1.00 2.61 H new ATOM 0 HD13 ILE A 32 -6.610 13.286 -3.943 1.00 2.61 H new ATOM 632 N GLU A 33 -7.410 7.523 -3.770 1.00 1.16 N ATOM 633 CA GLU A 33 -8.561 6.624 -3.850 1.00 1.29 C ATOM 634 C GLU A 33 -8.417 5.365 -2.982 1.00 1.19 C ATOM 635 O GLU A 33 -9.423 4.825 -2.530 1.00 1.29 O ATOM 636 CB GLU A 33 -9.039 6.371 -5.289 1.00 1.69 C ATOM 637 CG GLU A 33 -7.997 5.802 -6.252 1.00 1.82 C ATOM 638 CD GLU A 33 -8.507 5.754 -7.685 1.00 2.27 C ATOM 639 OE1 GLU A 33 -9.693 6.078 -7.916 1.00 3.34 O ATOM 640 OE2 GLU A 33 -7.678 5.547 -8.598 1.00 2.53 O ATOM 0 H GLU A 33 -6.845 7.580 -4.618 1.00 1.16 H new ATOM 0 HA GLU A 33 -9.390 7.162 -3.390 1.00 1.29 H new ATOM 0 HB2 GLU A 33 -9.885 5.685 -5.254 1.00 1.69 H new ATOM 0 HB3 GLU A 33 -9.408 7.311 -5.699 1.00 1.69 H new ATOM 0 HG2 GLU A 33 -7.094 6.411 -6.209 1.00 1.82 H new ATOM 0 HG3 GLU A 33 -7.719 4.797 -5.933 1.00 1.82 H new ATOM 647 N ILE A 34 -7.194 4.920 -2.687 1.00 1.06 N ATOM 648 CA ILE A 34 -6.968 3.820 -1.760 1.00 0.98 C ATOM 649 C ILE A 34 -7.113 4.354 -0.327 1.00 0.81 C ATOM 650 O ILE A 34 -7.755 3.737 0.524 1.00 0.85 O ATOM 651 CB ILE A 34 -5.613 3.145 -2.081 1.00 0.99 C ATOM 652 CG1 ILE A 34 -5.702 1.617 -1.967 1.00 1.18 C ATOM 653 CG2 ILE A 34 -4.443 3.662 -1.237 1.00 0.98 C ATOM 654 CD1 ILE A 34 -4.417 0.947 -2.460 1.00 1.29 C ATOM 0 H ILE A 34 -6.340 5.312 -3.084 1.00 1.06 H new ATOM 0 HA ILE A 34 -7.711 3.029 -1.865 1.00 0.98 H new ATOM 0 HB ILE A 34 -5.402 3.421 -3.114 1.00 0.99 H new ATOM 0 HG12 ILE A 34 -5.885 1.338 -0.929 1.00 1.18 H new ATOM 0 HG13 ILE A 34 -6.550 1.255 -2.549 1.00 1.18 H new ATOM 0 HG21 ILE A 34 -3.530 3.140 -1.522 1.00 0.98 H new ATOM 0 HG22 ILE A 34 -4.317 4.731 -1.406 1.00 0.98 H new ATOM 0 HG23 ILE A 34 -4.649 3.483 -0.182 1.00 0.98 H new ATOM 0 HD11 ILE A 34 -4.512 -0.135 -2.366 1.00 1.29 H new ATOM 0 HD12 ILE A 34 -4.249 1.207 -3.505 1.00 1.29 H new ATOM 0 HD13 ILE A 34 -3.574 1.291 -1.860 1.00 1.29 H new ATOM 666 N ALA A 35 -6.554 5.542 -0.066 1.00 0.69 N ATOM 667 CA ALA A 35 -6.564 6.168 1.242 1.00 0.56 C ATOM 668 C ALA A 35 -7.990 6.320 1.733 1.00 0.71 C ATOM 669 O ALA A 35 -8.295 5.871 2.834 1.00 0.86 O ATOM 670 CB ALA A 35 -5.856 7.526 1.230 1.00 0.50 C ATOM 0 H ALA A 35 -6.076 6.097 -0.777 1.00 0.69 H new ATOM 0 HA ALA A 35 -6.014 5.521 1.925 1.00 0.56 H new ATOM 0 HB1 ALA A 35 -5.886 7.961 2.229 1.00 0.50 H new ATOM 0 HB2 ALA A 35 -4.819 7.393 0.923 1.00 0.50 H new ATOM 0 HB3 ALA A 35 -6.359 8.192 0.529 1.00 0.50 H new ATOM 676 N HIS A 36 -8.865 6.943 0.939 1.00 0.81 N ATOM 677 CA HIS A 36 -10.214 7.203 1.436 1.00 1.11 C ATOM 678 C HIS A 36 -11.107 5.957 1.363 1.00 1.33 C ATOM 679 O HIS A 36 -12.167 5.936 1.983 1.00 1.62 O ATOM 680 CB HIS A 36 -10.831 8.491 0.867 1.00 1.44 C ATOM 681 CG HIS A 36 -11.395 8.440 -0.528 1.00 1.55 C ATOM 682 ND1 HIS A 36 -12.261 9.357 -1.076 1.00 2.39 N ATOM 683 CD2 HIS A 36 -11.108 7.519 -1.495 1.00 2.93 C ATOM 684 CE1 HIS A 36 -12.485 8.993 -2.351 1.00 3.55 C ATOM 685 NE2 HIS A 36 -11.804 7.878 -2.653 1.00 4.00 N ATOM 0 H HIS A 36 -8.675 7.264 -0.010 1.00 0.81 H new ATOM 0 HA HIS A 36 -10.130 7.417 2.502 1.00 1.11 H new ATOM 0 HB2 HIS A 36 -11.628 8.806 1.540 1.00 1.44 H new ATOM 0 HB3 HIS A 36 -10.067 9.268 0.892 1.00 1.44 H new ATOM 0 HD2 HIS A 36 -10.458 6.664 -1.384 1.00 2.93 H new ATOM 0 HE1 HIS A 36 -13.126 9.526 -3.038 1.00 3.55 H new ATOM 0 HE2 HIS A 36 -11.796 7.390 -3.548 1.00 4.00 H new ATOM 693 N ALA A 37 -10.671 4.913 0.646 1.00 1.38 N ATOM 694 CA ALA A 37 -11.340 3.624 0.643 1.00 1.68 C ATOM 695 C ALA A 37 -11.085 2.911 1.970 1.00 1.72 C ATOM 696 O ALA A 37 -12.028 2.566 2.678 1.00 2.12 O ATOM 697 CB ALA A 37 -10.867 2.790 -0.549 1.00 1.73 C ATOM 0 H ALA A 37 -9.842 4.948 0.053 1.00 1.38 H new ATOM 0 HA ALA A 37 -12.416 3.767 0.538 1.00 1.68 H new ATOM 0 HB1 ALA A 37 -11.374 1.825 -0.542 1.00 1.73 H new ATOM 0 HB2 ALA A 37 -11.099 3.315 -1.475 1.00 1.73 H new ATOM 0 HB3 ALA A 37 -9.790 2.634 -0.480 1.00 1.73 H new ATOM 703 N LEU A 38 -9.813 2.704 2.328 1.00 1.41 N ATOM 704 CA LEU A 38 -9.484 2.016 3.573 1.00 1.55 C ATOM 705 C LEU A 38 -9.634 2.921 4.806 1.00 1.61 C ATOM 706 O LEU A 38 -9.810 2.403 5.907 1.00 2.29 O ATOM 707 CB LEU A 38 -8.060 1.446 3.535 1.00 1.68 C ATOM 708 CG LEU A 38 -7.755 0.275 2.589 1.00 1.16 C ATOM 709 CD1 LEU A 38 -8.963 -0.642 2.361 1.00 2.02 C ATOM 710 CD2 LEU A 38 -7.100 0.715 1.282 1.00 1.20 C ATOM 0 H LEU A 38 -9.006 3.000 1.779 1.00 1.41 H new ATOM 0 HA LEU A 38 -10.201 1.200 3.662 1.00 1.55 H new ATOM 0 HB2 LEU A 38 -7.385 2.262 3.278 1.00 1.68 H new ATOM 0 HB3 LEU A 38 -7.805 1.128 4.546 1.00 1.68 H new ATOM 0 HG LEU A 38 -7.011 -0.329 3.108 1.00 1.16 H new ATOM 0 HD11 LEU A 38 -8.684 -1.450 1.684 1.00 2.02 H new ATOM 0 HD12 LEU A 38 -9.286 -1.062 3.314 1.00 2.02 H new ATOM 0 HD13 LEU A 38 -9.779 -0.067 1.923 1.00 2.02 H new ATOM 0 HD21 LEU A 38 -6.910 -0.158 0.658 1.00 1.20 H new ATOM 0 HD22 LEU A 38 -7.764 1.400 0.755 1.00 1.20 H new ATOM 0 HD23 LEU A 38 -6.157 1.218 1.499 1.00 1.20 H new ATOM 722 N CYS A 39 -9.504 4.242 4.642 1.00 1.30 N ATOM 723 CA CYS A 39 -9.386 5.250 5.701 1.00 1.36 C ATOM 724 C CYS A 39 -7.949 5.289 6.232 1.00 1.22 C ATOM 725 O CYS A 39 -7.683 5.099 7.416 1.00 1.32 O ATOM 726 CB CYS A 39 -10.437 5.088 6.807 1.00 1.68 C ATOM 727 SG CYS A 39 -10.472 6.610 7.783 1.00 3.68 S ATOM 0 H CYS A 39 -9.477 4.660 3.712 1.00 1.30 H new ATOM 0 HA CYS A 39 -9.605 6.224 5.263 1.00 1.36 H new ATOM 0 HB2 CYS A 39 -11.418 4.892 6.373 1.00 1.68 H new ATOM 0 HB3 CYS A 39 -10.193 4.236 7.441 1.00 1.68 H new ATOM 0 HG CYS A 39 -11.358 6.499 8.728 1.00 3.68 H new ATOM 733 N LEU A 40 -7.012 5.495 5.304 1.00 1.07 N ATOM 734 CA LEU A 40 -5.565 5.502 5.490 1.00 0.92 C ATOM 735 C LEU A 40 -5.043 6.897 5.107 1.00 0.93 C ATOM 736 O LEU A 40 -5.831 7.792 4.809 1.00 1.10 O ATOM 737 CB LEU A 40 -4.959 4.395 4.602 1.00 0.84 C ATOM 738 CG LEU A 40 -4.872 2.998 5.239 1.00 0.78 C ATOM 739 CD1 LEU A 40 -6.123 2.600 6.020 1.00 1.07 C ATOM 740 CD2 LEU A 40 -4.456 1.963 4.188 1.00 1.06 C ATOM 0 H LEU A 40 -7.267 5.674 4.333 1.00 1.07 H new ATOM 0 HA LEU A 40 -5.283 5.301 6.524 1.00 0.92 H new ATOM 0 HB2 LEU A 40 -5.552 4.322 3.690 1.00 0.84 H new ATOM 0 HB3 LEU A 40 -3.956 4.702 4.306 1.00 0.84 H new ATOM 0 HG LEU A 40 -4.092 3.033 5.999 1.00 0.78 H new ATOM 0 HD11 LEU A 40 -5.988 1.603 6.440 1.00 1.07 H new ATOM 0 HD12 LEU A 40 -6.291 3.314 6.826 1.00 1.07 H new ATOM 0 HD13 LEU A 40 -6.984 2.598 5.352 1.00 1.07 H new ATOM 0 HD21 LEU A 40 -4.398 0.978 4.651 1.00 1.06 H new ATOM 0 HD22 LEU A 40 -5.193 1.944 3.385 1.00 1.06 H new ATOM 0 HD23 LEU A 40 -3.481 2.230 3.780 1.00 1.06 H new ATOM 752 N THR A 41 -3.719 7.092 5.099 1.00 0.93 N ATOM 753 CA THR A 41 -3.078 8.331 4.664 1.00 0.94 C ATOM 754 C THR A 41 -1.930 8.007 3.706 1.00 0.86 C ATOM 755 O THR A 41 -1.399 6.896 3.724 1.00 0.89 O ATOM 756 CB THR A 41 -2.569 9.133 5.873 1.00 1.21 C ATOM 757 OG1 THR A 41 -1.615 8.396 6.612 1.00 1.76 O ATOM 758 CG2 THR A 41 -3.702 9.549 6.813 1.00 1.32 C ATOM 0 H THR A 41 -3.055 6.379 5.400 1.00 0.93 H new ATOM 0 HA THR A 41 -3.812 8.945 4.142 1.00 0.94 H new ATOM 0 HB THR A 41 -2.106 10.031 5.464 1.00 1.21 H new ATOM 0 HG1 THR A 41 -1.307 8.930 7.374 1.00 1.76 H new ATOM 0 HG21 THR A 41 -3.291 10.113 7.651 1.00 1.32 H new ATOM 0 HG22 THR A 41 -4.414 10.171 6.271 1.00 1.32 H new ATOM 0 HG23 THR A 41 -4.209 8.660 7.188 1.00 1.32 H new ATOM 766 N GLU A 42 -1.511 8.989 2.899 1.00 0.91 N ATOM 767 CA GLU A 42 -0.409 8.851 1.954 1.00 0.95 C ATOM 768 C GLU A 42 0.812 8.223 2.617 1.00 0.93 C ATOM 769 O GLU A 42 1.345 7.222 2.140 1.00 0.90 O ATOM 770 CB GLU A 42 -0.021 10.244 1.425 1.00 1.10 C ATOM 771 CG GLU A 42 -1.131 10.990 0.666 1.00 1.76 C ATOM 772 CD GLU A 42 -1.323 10.476 -0.751 1.00 3.02 C ATOM 773 OE1 GLU A 42 -0.288 10.266 -1.423 1.00 3.83 O ATOM 774 OE2 GLU A 42 -2.494 10.302 -1.144 1.00 4.06 O ATOM 0 H GLU A 42 -1.939 9.915 2.888 1.00 0.91 H new ATOM 0 HA GLU A 42 -0.736 8.204 1.140 1.00 0.95 H new ATOM 0 HB2 GLU A 42 0.297 10.859 2.267 1.00 1.10 H new ATOM 0 HB3 GLU A 42 0.840 10.137 0.765 1.00 1.10 H new ATOM 0 HG2 GLU A 42 -2.068 10.892 1.213 1.00 1.76 H new ATOM 0 HG3 GLU A 42 -0.891 12.053 0.633 1.00 1.76 H new ATOM 781 N ARG A 43 1.240 8.812 3.739 1.00 1.06 N ATOM 782 CA ARG A 43 2.375 8.314 4.500 1.00 1.12 C ATOM 783 C ARG A 43 2.168 6.847 4.864 1.00 0.98 C ATOM 784 O ARG A 43 3.127 6.087 4.927 1.00 0.85 O ATOM 785 CB ARG A 43 2.578 9.136 5.780 1.00 1.23 C ATOM 786 CG ARG A 43 2.926 10.604 5.502 1.00 2.81 C ATOM 787 CD ARG A 43 3.243 11.336 6.813 1.00 3.28 C ATOM 788 NE ARG A 43 4.513 10.869 7.400 1.00 4.04 N ATOM 789 CZ ARG A 43 4.878 10.984 8.689 1.00 4.47 C ATOM 790 NH1 ARG A 43 4.053 11.552 9.576 1.00 4.48 N ATOM 791 NH2 ARG A 43 6.072 10.529 9.086 1.00 5.39 N ATOM 0 H ARG A 43 0.806 9.644 4.138 1.00 1.06 H new ATOM 0 HA ARG A 43 3.264 8.409 3.877 1.00 1.12 H new ATOM 0 HB2 ARG A 43 1.670 9.091 6.381 1.00 1.23 H new ATOM 0 HB3 ARG A 43 3.375 8.685 6.372 1.00 1.23 H new ATOM 0 HG2 ARG A 43 3.783 10.660 4.830 1.00 2.81 H new ATOM 0 HG3 ARG A 43 2.093 11.093 4.997 1.00 2.81 H new ATOM 0 HD2 ARG A 43 3.300 12.409 6.627 1.00 3.28 H new ATOM 0 HD3 ARG A 43 2.432 11.178 7.524 1.00 3.28 H new ATOM 0 HE ARG A 43 5.176 10.417 6.770 1.00 4.04 H new ATOM 0 HH11 ARG A 43 3.143 11.900 9.276 1.00 4.48 H new ATOM 0 HH12 ARG A 43 4.334 11.637 10.553 1.00 4.48 H new ATOM 0 HH21 ARG A 43 6.703 10.096 8.411 1.00 5.39 H new ATOM 0 HH22 ARG A 43 6.351 10.615 10.063 1.00 5.39 H new ATOM 805 N GLN A 44 0.925 6.445 5.131 1.00 1.02 N ATOM 806 CA GLN A 44 0.654 5.148 5.713 1.00 0.85 C ATOM 807 C GLN A 44 0.768 4.103 4.620 1.00 0.71 C ATOM 808 O GLN A 44 1.395 3.060 4.827 1.00 0.61 O ATOM 809 CB GLN A 44 -0.694 5.197 6.432 1.00 1.10 C ATOM 810 CG GLN A 44 -1.514 3.909 6.369 1.00 1.23 C ATOM 811 CD GLN A 44 -2.484 3.889 7.549 1.00 1.59 C ATOM 812 OE1 GLN A 44 -3.042 4.923 7.906 1.00 2.84 O ATOM 813 NE2 GLN A 44 -2.705 2.725 8.155 1.00 2.27 N ATOM 0 H GLN A 44 0.094 7.007 4.950 1.00 1.02 H new ATOM 0 HA GLN A 44 1.379 4.868 6.477 1.00 0.85 H new ATOM 0 HB2 GLN A 44 -0.520 5.447 7.479 1.00 1.10 H new ATOM 0 HB3 GLN A 44 -1.286 6.007 6.005 1.00 1.10 H new ATOM 0 HG2 GLN A 44 -2.062 3.855 5.428 1.00 1.23 H new ATOM 0 HG3 GLN A 44 -0.857 3.040 6.405 1.00 1.23 H new ATOM 0 HE21 GLN A 44 -2.225 1.884 7.834 1.00 2.27 H new ATOM 0 HE22 GLN A 44 -3.354 2.674 8.940 1.00 2.27 H new ATOM 822 N ILE A 45 0.233 4.415 3.435 1.00 0.75 N ATOM 823 CA ILE A 45 0.530 3.584 2.288 1.00 0.70 C ATOM 824 C ILE A 45 2.049 3.563 2.081 1.00 0.60 C ATOM 825 O ILE A 45 2.620 2.486 1.944 1.00 0.57 O ATOM 826 CB ILE A 45 -0.288 4.035 1.066 1.00 0.88 C ATOM 827 CG1 ILE A 45 -1.745 3.542 1.195 1.00 1.10 C ATOM 828 CG2 ILE A 45 0.289 3.451 -0.224 1.00 0.96 C ATOM 829 CD1 ILE A 45 -2.695 4.620 1.707 1.00 1.51 C ATOM 0 H ILE A 45 -0.384 5.208 3.258 1.00 0.75 H new ATOM 0 HA ILE A 45 0.223 2.551 2.454 1.00 0.70 H new ATOM 0 HB ILE A 45 -0.250 5.124 1.028 1.00 0.88 H new ATOM 0 HG12 ILE A 45 -2.092 3.192 0.223 1.00 1.10 H new ATOM 0 HG13 ILE A 45 -1.775 2.688 1.871 1.00 1.10 H new ATOM 0 HG21 ILE A 45 -0.307 3.785 -1.073 1.00 0.96 H new ATOM 0 HG22 ILE A 45 1.318 3.789 -0.348 1.00 0.96 H new ATOM 0 HG23 ILE A 45 0.268 2.362 -0.172 1.00 0.96 H new ATOM 0 HD11 ILE A 45 -3.704 4.213 1.776 1.00 1.51 H new ATOM 0 HD12 ILE A 45 -2.370 4.953 2.693 1.00 1.51 H new ATOM 0 HD13 ILE A 45 -2.691 5.465 1.019 1.00 1.51 H new ATOM 841 N LYS A 46 2.721 4.718 2.122 1.00 0.62 N ATOM 842 CA LYS A 46 4.173 4.794 1.970 1.00 0.60 C ATOM 843 C LYS A 46 4.911 3.865 2.954 1.00 0.56 C ATOM 844 O LYS A 46 5.906 3.244 2.574 1.00 0.73 O ATOM 845 CB LYS A 46 4.645 6.258 2.089 1.00 0.63 C ATOM 846 CG LYS A 46 5.753 6.678 1.106 1.00 1.07 C ATOM 847 CD LYS A 46 7.082 5.917 1.219 1.00 2.00 C ATOM 848 CE LYS A 46 7.753 6.081 2.599 1.00 2.85 C ATOM 849 NZ LYS A 46 8.071 4.764 3.188 1.00 4.40 N ATOM 0 H LYS A 46 2.272 5.623 2.261 1.00 0.62 H new ATOM 0 HA LYS A 46 4.427 4.436 0.972 1.00 0.60 H new ATOM 0 HB2 LYS A 46 3.785 6.912 1.942 1.00 0.63 H new ATOM 0 HB3 LYS A 46 5.002 6.425 3.105 1.00 0.63 H new ATOM 0 HG2 LYS A 46 5.374 6.558 0.091 1.00 1.07 H new ATOM 0 HG3 LYS A 46 5.953 7.740 1.248 1.00 1.07 H new ATOM 0 HD2 LYS A 46 6.906 4.858 1.030 1.00 2.00 H new ATOM 0 HD3 LYS A 46 7.764 6.270 0.445 1.00 2.00 H new ATOM 0 HE2 LYS A 46 8.665 6.669 2.497 1.00 2.85 H new ATOM 0 HE3 LYS A 46 7.091 6.633 3.267 1.00 2.85 H new ATOM 0 HZ1 LYS A 46 8.395 4.891 4.168 1.00 4.40 H new ATOM 0 HZ2 LYS A 46 7.221 4.165 3.180 1.00 4.40 H new ATOM 0 HZ3 LYS A 46 8.821 4.307 2.632 1.00 4.40 H new ATOM 863 N ILE A 47 4.502 3.808 4.225 1.00 0.51 N ATOM 864 CA ILE A 47 5.112 2.957 5.241 1.00 0.47 C ATOM 865 C ILE A 47 4.850 1.480 4.940 1.00 0.39 C ATOM 866 O ILE A 47 5.793 0.697 4.880 1.00 0.42 O ATOM 867 CB ILE A 47 4.666 3.395 6.654 1.00 0.54 C ATOM 868 CG1 ILE A 47 5.679 4.386 7.259 1.00 0.72 C ATOM 869 CG2 ILE A 47 4.566 2.221 7.644 1.00 0.63 C ATOM 870 CD1 ILE A 47 5.920 5.674 6.470 1.00 1.82 C ATOM 0 H ILE A 47 3.723 4.364 4.579 1.00 0.51 H new ATOM 0 HA ILE A 47 6.195 3.079 5.215 1.00 0.47 H new ATOM 0 HB ILE A 47 3.683 3.845 6.518 1.00 0.54 H new ATOM 0 HG12 ILE A 47 5.339 4.656 8.259 1.00 0.72 H new ATOM 0 HG13 ILE A 47 6.633 3.872 7.375 1.00 0.72 H new ATOM 0 HG21 ILE A 47 4.249 2.593 8.618 1.00 0.63 H new ATOM 0 HG22 ILE A 47 3.839 1.497 7.277 1.00 0.63 H new ATOM 0 HG23 ILE A 47 5.540 1.741 7.739 1.00 0.63 H new ATOM 0 HD11 ILE A 47 6.651 6.290 6.994 1.00 1.82 H new ATOM 0 HD12 ILE A 47 6.298 5.428 5.478 1.00 1.82 H new ATOM 0 HD13 ILE A 47 4.983 6.223 6.375 1.00 1.82 H new ATOM 882 N TRP A 48 3.601 1.067 4.726 1.00 0.36 N ATOM 883 CA TRP A 48 3.344 -0.350 4.464 1.00 0.36 C ATOM 884 C TRP A 48 4.036 -0.784 3.153 1.00 0.40 C ATOM 885 O TRP A 48 4.688 -1.830 3.101 1.00 0.42 O ATOM 886 CB TRP A 48 1.833 -0.612 4.527 1.00 0.36 C ATOM 887 CG TRP A 48 1.392 -2.030 4.302 1.00 0.39 C ATOM 888 CD1 TRP A 48 1.006 -2.933 5.231 1.00 0.45 C ATOM 889 CD2 TRP A 48 1.256 -2.706 3.030 1.00 0.43 C ATOM 890 NE1 TRP A 48 0.620 -4.107 4.608 1.00 0.51 N ATOM 891 CE2 TRP A 48 0.792 -4.036 3.239 1.00 0.50 C ATOM 892 CE3 TRP A 48 1.357 -2.261 1.706 1.00 0.48 C ATOM 893 CZ2 TRP A 48 0.535 -4.906 2.164 1.00 0.59 C ATOM 894 CZ3 TRP A 48 1.156 -3.124 0.627 1.00 0.58 C ATOM 895 CH2 TRP A 48 0.801 -4.457 0.864 1.00 0.62 C ATOM 0 H TRP A 48 2.777 1.668 4.728 1.00 0.36 H new ATOM 0 HA TRP A 48 3.786 -0.982 5.234 1.00 0.36 H new ATOM 0 HB2 TRP A 48 1.471 -0.293 5.504 1.00 0.36 H new ATOM 0 HB3 TRP A 48 1.345 0.020 3.784 1.00 0.36 H new ATOM 0 HD1 TRP A 48 1.000 -2.764 6.298 1.00 0.45 H new ATOM 0 HE1 TRP A 48 0.254 -4.923 5.098 1.00 0.51 H new ATOM 0 HE3 TRP A 48 1.596 -1.225 1.515 1.00 0.48 H new ATOM 0 HZ2 TRP A 48 0.142 -5.897 2.337 1.00 0.59 H new ATOM 0 HZ3 TRP A 48 1.274 -2.765 -0.385 1.00 0.58 H new ATOM 0 HH2 TRP A 48 0.731 -5.147 0.036 1.00 0.62 H new ATOM 906 N PHE A 49 4.010 0.079 2.126 1.00 0.47 N ATOM 907 CA PHE A 49 4.788 -0.084 0.895 1.00 0.57 C ATOM 908 C PHE A 49 6.310 -0.030 1.141 1.00 0.62 C ATOM 909 O PHE A 49 7.061 -0.128 0.174 1.00 1.02 O ATOM 910 CB PHE A 49 4.401 0.959 -0.185 1.00 0.59 C ATOM 911 CG PHE A 49 3.258 0.586 -1.123 1.00 0.65 C ATOM 912 CD1 PHE A 49 1.977 0.357 -0.599 1.00 0.64 C ATOM 913 CD2 PHE A 49 3.489 0.386 -2.499 1.00 0.78 C ATOM 914 CE1 PHE A 49 0.966 -0.182 -1.413 1.00 0.76 C ATOM 915 CE2 PHE A 49 2.454 -0.077 -3.329 1.00 0.88 C ATOM 916 CZ PHE A 49 1.214 -0.430 -2.769 1.00 0.87 C ATOM 0 H PHE A 49 3.437 0.923 2.131 1.00 0.47 H new ATOM 0 HA PHE A 49 4.538 -1.079 0.527 1.00 0.57 H new ATOM 0 HB2 PHE A 49 4.137 1.888 0.320 1.00 0.59 H new ATOM 0 HB3 PHE A 49 5.284 1.165 -0.790 1.00 0.59 H new ATOM 0 HD1 PHE A 49 1.767 0.596 0.433 1.00 0.64 H new ATOM 0 HD2 PHE A 49 4.464 0.589 -2.917 1.00 0.78 H new ATOM 0 HE1 PHE A 49 -0.003 -0.405 -0.992 1.00 0.76 H new ATOM 0 HE2 PHE A 49 2.611 -0.161 -4.394 1.00 0.88 H new ATOM 0 HZ PHE A 49 0.454 -0.891 -3.383 1.00 0.87 H new ATOM 926 N GLN A 50 6.812 0.201 2.360 1.00 0.80 N ATOM 927 CA GLN A 50 8.239 0.181 2.699 1.00 0.86 C ATOM 928 C GLN A 50 8.622 -1.245 3.077 1.00 0.81 C ATOM 929 O GLN A 50 9.425 -1.879 2.388 1.00 0.78 O ATOM 930 CB GLN A 50 8.533 1.192 3.825 1.00 1.01 C ATOM 931 CG GLN A 50 10.018 1.534 4.027 1.00 1.05 C ATOM 932 CD GLN A 50 10.194 2.817 4.849 1.00 1.74 C ATOM 933 OE1 GLN A 50 9.235 3.535 5.125 1.00 3.11 O ATOM 934 NE2 GLN A 50 11.428 3.201 5.145 1.00 2.28 N ATOM 0 H GLN A 50 6.218 0.413 3.162 1.00 0.80 H new ATOM 0 HA GLN A 50 8.845 0.485 1.846 1.00 0.86 H new ATOM 0 HB2 GLN A 50 7.990 2.113 3.615 1.00 1.01 H new ATOM 0 HB3 GLN A 50 8.138 0.795 4.760 1.00 1.01 H new ATOM 0 HG2 GLN A 50 10.517 0.707 4.531 1.00 1.05 H new ATOM 0 HG3 GLN A 50 10.500 1.654 3.057 1.00 1.05 H new ATOM 0 HE21 GLN A 50 12.219 2.600 4.913 1.00 2.28 H new ATOM 0 HE22 GLN A 50 11.587 4.098 5.605 1.00 2.28 H new ATOM 943 N ASN A 51 7.972 -1.782 4.111 1.00 0.82 N ATOM 944 CA ASN A 51 8.174 -3.159 4.547 1.00 0.82 C ATOM 945 C ASN A 51 7.916 -4.119 3.391 1.00 0.71 C ATOM 946 O ASN A 51 8.669 -5.070 3.203 1.00 0.84 O ATOM 947 CB ASN A 51 7.234 -3.495 5.717 1.00 0.86 C ATOM 948 CG ASN A 51 7.386 -2.559 6.914 1.00 1.33 C ATOM 949 OD1 ASN A 51 7.348 -1.342 6.768 1.00 2.52 O ATOM 950 ND2 ASN A 51 7.540 -3.108 8.116 1.00 2.59 N ATOM 0 H ASN A 51 7.289 -1.270 4.669 1.00 0.82 H new ATOM 0 HA ASN A 51 9.206 -3.267 4.880 1.00 0.82 H new ATOM 0 HB2 ASN A 51 6.203 -3.457 5.366 1.00 0.86 H new ATOM 0 HB3 ASN A 51 7.423 -4.519 6.041 1.00 0.86 H new ATOM 0 HD21 ASN A 51 7.629 -2.514 8.940 1.00 2.59 H new ATOM 0 HD22 ASN A 51 7.569 -4.123 8.213 1.00 2.59 H new ATOM 957 N ARG A 52 6.898 -3.849 2.573 1.00 0.60 N ATOM 958 CA ARG A 52 6.553 -4.685 1.453 1.00 0.63 C ATOM 959 C ARG A 52 7.585 -4.621 0.300 1.00 0.80 C ATOM 960 O ARG A 52 7.504 -5.451 -0.604 1.00 1.40 O ATOM 961 CB ARG A 52 5.149 -4.212 1.089 1.00 0.67 C ATOM 962 CG ARG A 52 4.463 -4.918 -0.059 1.00 1.05 C ATOM 963 CD ARG A 52 4.251 -6.426 0.118 1.00 1.70 C ATOM 964 NE ARG A 52 3.196 -6.629 1.103 1.00 2.75 N ATOM 965 CZ ARG A 52 2.735 -7.804 1.563 1.00 4.32 C ATOM 966 NH1 ARG A 52 3.142 -8.953 1.016 1.00 5.15 N ATOM 967 NH2 ARG A 52 1.861 -7.828 2.568 1.00 5.67 N ATOM 0 H ARG A 52 6.293 -3.035 2.681 1.00 0.60 H new ATOM 0 HA ARG A 52 6.569 -5.749 1.687 1.00 0.63 H new ATOM 0 HB2 ARG A 52 4.519 -4.311 1.973 1.00 0.67 H new ATOM 0 HB3 ARG A 52 5.200 -3.150 0.851 1.00 0.67 H new ATOM 0 HG2 ARG A 52 3.492 -4.450 -0.221 1.00 1.05 H new ATOM 0 HG3 ARG A 52 5.050 -4.756 -0.963 1.00 1.05 H new ATOM 0 HD2 ARG A 52 3.976 -6.885 -0.832 1.00 1.70 H new ATOM 0 HD3 ARG A 52 5.174 -6.903 0.447 1.00 1.70 H new ATOM 0 HE ARG A 52 2.761 -5.789 1.484 1.00 2.75 H new ATOM 0 HH11 ARG A 52 3.808 -8.942 0.243 1.00 5.15 H new ATOM 0 HH12 ARG A 52 2.787 -9.841 1.371 1.00 5.15 H new ATOM 0 HH21 ARG A 52 1.542 -6.955 2.988 1.00 5.67 H new ATOM 0 HH22 ARG A 52 1.510 -8.720 2.918 1.00 5.67 H new ATOM 981 N ARG A 53 8.538 -3.667 0.295 1.00 0.82 N ATOM 982 CA ARG A 53 9.533 -3.514 -0.779 1.00 0.88 C ATOM 983 C ARG A 53 10.935 -4.022 -0.423 1.00 0.77 C ATOM 984 O ARG A 53 11.699 -4.368 -1.334 1.00 0.77 O ATOM 985 CB ARG A 53 9.592 -2.062 -1.276 1.00 1.14 C ATOM 986 CG ARG A 53 8.578 -1.856 -2.410 1.00 1.33 C ATOM 987 CD ARG A 53 8.699 -0.465 -3.037 1.00 1.97 C ATOM 988 NE ARG A 53 8.323 0.536 -2.040 1.00 2.64 N ATOM 989 CZ ARG A 53 9.113 1.428 -1.428 1.00 3.37 C ATOM 990 NH1 ARG A 53 10.309 1.755 -1.918 1.00 3.89 N ATOM 991 NH2 ARG A 53 8.692 1.963 -0.284 1.00 4.67 N ATOM 0 H ARG A 53 8.637 -2.979 1.041 1.00 0.82 H new ATOM 0 HA ARG A 53 9.183 -4.159 -1.585 1.00 0.88 H new ATOM 0 HB2 ARG A 53 9.376 -1.378 -0.455 1.00 1.14 H new ATOM 0 HB3 ARG A 53 10.597 -1.830 -1.628 1.00 1.14 H new ATOM 0 HG2 ARG A 53 8.732 -2.615 -3.177 1.00 1.33 H new ATOM 0 HG3 ARG A 53 7.568 -1.994 -2.024 1.00 1.33 H new ATOM 0 HD2 ARG A 53 9.720 -0.293 -3.379 1.00 1.97 H new ATOM 0 HD3 ARG A 53 8.053 -0.388 -3.911 1.00 1.97 H new ATOM 0 HE ARG A 53 7.337 0.558 -1.778 1.00 2.64 H new ATOM 0 HH11 ARG A 53 10.643 1.323 -2.779 1.00 3.89 H new ATOM 0 HH12 ARG A 53 10.890 2.438 -1.431 1.00 3.89 H new ATOM 0 HH21 ARG A 53 7.789 1.691 0.104 1.00 4.67 H new ATOM 0 HH22 ARG A 53 9.273 2.645 0.204 1.00 4.67 H new ATOM 1005 N MET A 54 11.289 -4.117 0.862 1.00 0.80 N ATOM 1006 CA MET A 54 12.297 -5.062 1.273 1.00 0.87 C ATOM 1007 C MET A 54 11.788 -6.469 0.889 1.00 0.76 C ATOM 1008 O MET A 54 10.637 -6.633 0.481 1.00 0.94 O ATOM 1009 CB MET A 54 12.469 -4.789 2.771 1.00 1.03 C ATOM 1010 CG MET A 54 12.542 -6.008 3.664 1.00 1.09 C ATOM 1011 SD MET A 54 14.179 -6.733 3.928 1.00 2.81 S ATOM 1012 CE MET A 54 13.709 -8.190 4.884 1.00 4.11 C ATOM 0 H MET A 54 10.892 -3.555 1.615 1.00 0.80 H new ATOM 0 HA MET A 54 13.275 -4.980 0.799 1.00 0.87 H new ATOM 0 HB2 MET A 54 13.379 -4.205 2.911 1.00 1.03 H new ATOM 0 HB3 MET A 54 11.637 -4.168 3.105 1.00 1.03 H new ATOM 0 HG2 MET A 54 12.128 -5.741 4.637 1.00 1.09 H new ATOM 0 HG3 MET A 54 11.895 -6.777 3.242 1.00 1.09 H new ATOM 0 HE1 MET A 54 14.601 -8.762 5.138 1.00 4.11 H new ATOM 0 HE2 MET A 54 13.206 -7.878 5.799 1.00 4.11 H new ATOM 0 HE3 MET A 54 13.036 -8.811 4.293 1.00 4.11 H new ATOM 1022 N LYS A 55 12.642 -7.496 0.959 1.00 1.00 N ATOM 1023 CA LYS A 55 12.300 -8.827 0.455 1.00 1.12 C ATOM 1024 C LYS A 55 12.118 -8.794 -1.086 1.00 1.00 C ATOM 1025 O LYS A 55 11.517 -9.678 -1.695 1.00 1.48 O ATOM 1026 CB LYS A 55 11.157 -9.451 1.305 1.00 1.26 C ATOM 1027 CG LYS A 55 10.063 -10.213 0.545 1.00 2.13 C ATOM 1028 CD LYS A 55 8.977 -10.743 1.490 1.00 3.04 C ATOM 1029 CE LYS A 55 7.903 -11.527 0.720 1.00 4.26 C ATOM 1030 NZ LYS A 55 8.442 -12.749 0.084 1.00 4.92 N ATOM 0 H LYS A 55 13.577 -7.429 1.361 1.00 1.00 H new ATOM 0 HA LYS A 55 13.122 -9.530 0.590 1.00 1.12 H new ATOM 0 HB2 LYS A 55 11.605 -10.133 2.028 1.00 1.26 H new ATOM 0 HB3 LYS A 55 10.681 -8.651 1.873 1.00 1.26 H new ATOM 0 HG2 LYS A 55 9.610 -9.555 -0.197 1.00 2.13 H new ATOM 0 HG3 LYS A 55 10.510 -11.046 0.002 1.00 2.13 H new ATOM 0 HD2 LYS A 55 9.430 -11.387 2.244 1.00 3.04 H new ATOM 0 HD3 LYS A 55 8.514 -9.910 2.019 1.00 3.04 H new ATOM 0 HE2 LYS A 55 7.098 -11.801 1.402 1.00 4.26 H new ATOM 0 HE3 LYS A 55 7.467 -10.885 -0.045 1.00 4.26 H new ATOM 0 HZ1 LYS A 55 7.656 -13.336 -0.261 1.00 4.92 H new ATOM 0 HZ2 LYS A 55 9.053 -12.484 -0.715 1.00 4.92 H new ATOM 0 HZ3 LYS A 55 8.996 -13.287 0.780 1.00 4.92 H new ATOM 1044 N TRP A 56 12.645 -7.755 -1.741 1.00 1.09 N ATOM 1045 CA TRP A 56 12.647 -7.613 -3.190 1.00 1.06 C ATOM 1046 C TRP A 56 13.854 -6.739 -3.561 1.00 1.04 C ATOM 1047 O TRP A 56 14.828 -7.229 -4.141 1.00 1.21 O ATOM 1048 CB TRP A 56 11.285 -7.068 -3.655 1.00 1.04 C ATOM 1049 CG TRP A 56 11.008 -7.154 -5.121 1.00 1.12 C ATOM 1050 CD1 TRP A 56 10.424 -8.193 -5.753 1.00 1.38 C ATOM 1051 CD2 TRP A 56 11.264 -6.159 -6.149 1.00 1.20 C ATOM 1052 NE1 TRP A 56 10.285 -7.899 -7.096 1.00 1.51 N ATOM 1053 CE2 TRP A 56 10.790 -6.651 -7.399 1.00 1.42 C ATOM 1054 CE3 TRP A 56 11.832 -4.875 -6.136 1.00 1.35 C ATOM 1055 CZ2 TRP A 56 10.904 -5.908 -8.584 1.00 1.70 C ATOM 1056 CZ3 TRP A 56 12.031 -4.154 -7.326 1.00 1.70 C ATOM 1057 CH2 TRP A 56 11.546 -4.656 -8.548 1.00 1.84 C ATOM 0 H TRP A 56 13.092 -6.973 -1.261 1.00 1.09 H new ATOM 0 HA TRP A 56 12.763 -8.564 -3.710 1.00 1.06 H new ATOM 0 HB2 TRP A 56 10.500 -7.608 -3.125 1.00 1.04 H new ATOM 0 HB3 TRP A 56 11.212 -6.023 -3.353 1.00 1.04 H new ATOM 0 HD1 TRP A 56 10.113 -9.113 -5.282 1.00 1.38 H new ATOM 0 HE1 TRP A 56 9.861 -8.527 -7.779 1.00 1.51 H new ATOM 0 HE3 TRP A 56 12.121 -4.433 -5.194 1.00 1.35 H new ATOM 0 HZ2 TRP A 56 10.504 -6.292 -9.511 1.00 1.70 H new ATOM 0 HZ3 TRP A 56 12.558 -3.212 -7.303 1.00 1.70 H new ATOM 0 HH2 TRP A 56 11.666 -4.082 -9.455 1.00 1.84 H new ATOM 1068 N LYS A 57 13.822 -5.467 -3.115 1.00 0.95 N ATOM 1069 CA LYS A 57 14.983 -4.574 -3.129 1.00 1.24 C ATOM 1070 C LYS A 57 16.006 -4.928 -2.038 1.00 1.43 C ATOM 1071 O LYS A 57 17.061 -4.308 -1.963 1.00 1.80 O ATOM 1072 CB LYS A 57 14.538 -3.109 -2.987 1.00 1.39 C ATOM 1073 CG LYS A 57 14.011 -2.563 -4.322 1.00 1.99 C ATOM 1074 CD LYS A 57 12.691 -1.804 -4.176 1.00 2.47 C ATOM 1075 CE LYS A 57 12.978 -0.334 -3.831 1.00 3.35 C ATOM 1076 NZ LYS A 57 13.425 0.442 -5.010 1.00 4.17 N ATOM 0 H LYS A 57 12.981 -5.034 -2.734 1.00 0.95 H new ATOM 0 HA LYS A 57 15.477 -4.708 -4.092 1.00 1.24 H new ATOM 0 HB2 LYS A 57 13.761 -3.033 -2.227 1.00 1.39 H new ATOM 0 HB3 LYS A 57 15.377 -2.502 -2.647 1.00 1.39 H new ATOM 0 HG2 LYS A 57 14.759 -1.901 -4.758 1.00 1.99 H new ATOM 0 HG3 LYS A 57 13.873 -3.390 -5.018 1.00 1.99 H new ATOM 0 HD2 LYS A 57 12.120 -1.866 -5.102 1.00 2.47 H new ATOM 0 HD3 LYS A 57 12.082 -2.259 -3.395 1.00 2.47 H new ATOM 0 HE2 LYS A 57 12.078 0.122 -3.418 1.00 3.35 H new ATOM 0 HE3 LYS A 57 13.744 -0.287 -3.056 1.00 3.35 H new ATOM 0 HZ1 LYS A 57 13.799 1.361 -4.699 1.00 4.17 H new ATOM 0 HZ2 LYS A 57 14.171 -0.084 -5.509 1.00 4.17 H new ATOM 0 HZ3 LYS A 57 12.620 0.594 -5.651 1.00 4.17 H new ATOM 1090 N LYS A 58 15.724 -5.950 -1.224 1.00 1.35 N ATOM 1091 CA LYS A 58 16.714 -6.630 -0.412 1.00 1.74 C ATOM 1092 C LYS A 58 16.451 -8.133 -0.526 1.00 1.78 C ATOM 1093 O LYS A 58 16.210 -8.820 0.459 1.00 2.56 O ATOM 1094 CB LYS A 58 16.700 -6.083 1.018 1.00 1.98 C ATOM 1095 CG LYS A 58 17.916 -6.602 1.796 1.00 2.75 C ATOM 1096 CD LYS A 58 18.138 -5.758 3.055 1.00 3.36 C ATOM 1097 CE LYS A 58 19.395 -6.176 3.830 1.00 4.41 C ATOM 1098 NZ LYS A 58 20.622 -6.060 3.021 1.00 4.61 N ATOM 0 H LYS A 58 14.783 -6.327 -1.116 1.00 1.35 H new ATOM 0 HA LYS A 58 17.729 -6.447 -0.764 1.00 1.74 H new ATOM 0 HB2 LYS A 58 16.710 -4.993 0.998 1.00 1.98 H new ATOM 0 HB3 LYS A 58 15.781 -6.384 1.521 1.00 1.98 H new ATOM 0 HG2 LYS A 58 17.762 -7.645 2.071 1.00 2.75 H new ATOM 0 HG3 LYS A 58 18.803 -6.566 1.164 1.00 2.75 H new ATOM 0 HD2 LYS A 58 18.221 -4.708 2.774 1.00 3.36 H new ATOM 0 HD3 LYS A 58 17.268 -5.846 3.706 1.00 3.36 H new ATOM 0 HE2 LYS A 58 19.491 -5.556 4.721 1.00 4.41 H new ATOM 0 HE3 LYS A 58 19.283 -7.206 4.169 1.00 4.41 H new ATOM 0 HZ1 LYS A 58 21.409 -5.750 3.626 1.00 4.61 H new ATOM 0 HZ2 LYS A 58 20.851 -6.984 2.602 1.00 4.61 H new ATOM 0 HZ3 LYS A 58 20.473 -5.364 2.263 1.00 4.61 H new ATOM 1112 N GLU A 59 16.504 -8.591 -1.782 1.00 1.36 N ATOM 1113 CA GLU A 59 16.644 -9.980 -2.198 1.00 1.41 C ATOM 1114 C GLU A 59 17.613 -10.015 -3.374 1.00 2.06 C ATOM 1115 O GLU A 59 18.636 -10.691 -3.343 1.00 2.83 O ATOM 1116 CB GLU A 59 15.295 -10.563 -2.644 1.00 1.65 C ATOM 1117 CG GLU A 59 14.477 -11.108 -1.469 1.00 2.45 C ATOM 1118 CD GLU A 59 14.926 -12.473 -0.963 1.00 2.68 C ATOM 1119 OE1 GLU A 59 15.794 -13.080 -1.625 1.00 3.78 O ATOM 1120 OE2 GLU A 59 14.345 -12.893 0.061 1.00 3.08 O ATOM 0 H GLU A 59 16.446 -7.958 -2.580 1.00 1.36 H new ATOM 0 HA GLU A 59 17.009 -10.574 -1.361 1.00 1.41 H new ATOM 0 HB2 GLU A 59 14.720 -9.791 -3.156 1.00 1.65 H new ATOM 0 HB3 GLU A 59 15.468 -11.362 -3.364 1.00 1.65 H new ATOM 0 HG2 GLU A 59 14.528 -10.395 -0.646 1.00 2.45 H new ATOM 0 HG3 GLU A 59 13.431 -11.173 -1.770 1.00 2.45 H new ATOM 1127 N ASN A 60 17.257 -9.293 -4.443 1.00 2.23 N ATOM 1128 CA ASN A 60 17.939 -9.440 -5.730 1.00 3.32 C ATOM 1129 C ASN A 60 17.809 -8.215 -6.628 1.00 3.09 C ATOM 1130 O ASN A 60 18.714 -7.925 -7.407 1.00 4.37 O ATOM 1131 CB ASN A 60 17.445 -10.696 -6.468 1.00 4.08 C ATOM 1132 CG ASN A 60 16.049 -10.520 -7.065 1.00 3.40 C ATOM 1133 OD1 ASN A 60 15.875 -10.482 -8.281 1.00 4.20 O ATOM 1134 ND2 ASN A 60 15.030 -10.369 -6.224 1.00 2.91 N ATOM 0 H ASN A 60 16.504 -8.605 -4.441 1.00 2.23 H new ATOM 0 HA ASN A 60 18.999 -9.546 -5.499 1.00 3.32 H new ATOM 0 HB2 ASN A 60 18.147 -10.944 -7.264 1.00 4.08 H new ATOM 0 HB3 ASN A 60 17.436 -11.539 -5.777 1.00 4.08 H new ATOM 0 HD21 ASN A 60 14.088 -10.219 -6.586 1.00 2.91 H new ATOM 0 HD22 ASN A 60 15.190 -10.403 -5.217 1.00 2.91 H new ATOM 1141 N LYS A 61 16.673 -7.521 -6.576 1.00 2.60 N ATOM 1142 CA LYS A 61 16.429 -6.392 -7.455 1.00 3.71 C ATOM 1143 C LYS A 61 17.155 -5.161 -6.907 1.00 4.19 C ATOM 1144 O LYS A 61 17.365 -5.062 -5.701 1.00 4.76 O ATOM 1145 CB LYS A 61 14.915 -6.189 -7.597 1.00 4.61 C ATOM 1146 CG LYS A 61 14.257 -7.372 -8.323 1.00 4.85 C ATOM 1147 CD LYS A 61 14.348 -7.247 -9.852 1.00 5.14 C ATOM 1148 CE LYS A 61 13.786 -8.488 -10.568 1.00 5.85 C ATOM 1149 NZ LYS A 61 14.721 -9.636 -10.546 1.00 5.95 N ATOM 0 H LYS A 61 15.910 -7.726 -5.931 1.00 2.60 H new ATOM 0 HA LYS A 61 16.824 -6.574 -8.454 1.00 3.71 H new ATOM 0 HB2 LYS A 61 14.468 -6.072 -6.610 1.00 4.61 H new ATOM 0 HB3 LYS A 61 14.720 -5.268 -8.147 1.00 4.61 H new ATOM 0 HG2 LYS A 61 14.736 -8.299 -8.008 1.00 4.85 H new ATOM 0 HG3 LYS A 61 13.210 -7.438 -8.029 1.00 4.85 H new ATOM 0 HD2 LYS A 61 13.800 -6.362 -10.176 1.00 5.14 H new ATOM 0 HD3 LYS A 61 15.389 -7.101 -10.142 1.00 5.14 H new ATOM 0 HE2 LYS A 61 12.848 -8.780 -10.096 1.00 5.85 H new ATOM 0 HE3 LYS A 61 13.556 -8.232 -11.602 1.00 5.85 H new ATOM 0 HZ1 LYS A 61 14.321 -10.420 -11.099 1.00 5.95 H new ATOM 0 HZ2 LYS A 61 15.632 -9.350 -10.959 1.00 5.95 H new ATOM 0 HZ3 LYS A 61 14.868 -9.945 -9.564 1.00 5.95 H new ATOM 1163 N THR A 62 17.543 -4.241 -7.800 1.00 4.28 N ATOM 1164 CA THR A 62 18.270 -3.010 -7.497 1.00 4.89 C ATOM 1165 C THR A 62 19.525 -3.268 -6.653 1.00 5.36 C ATOM 1166 O THR A 62 19.462 -3.246 -5.425 1.00 6.09 O ATOM 1167 CB THR A 62 17.355 -1.967 -6.835 1.00 5.49 C ATOM 1168 OG1 THR A 62 16.802 -2.464 -5.640 1.00 5.53 O ATOM 1169 CG2 THR A 62 16.198 -1.562 -7.753 1.00 5.92 C ATOM 0 H THR A 62 17.348 -4.343 -8.796 1.00 4.28 H new ATOM 0 HA THR A 62 18.608 -2.601 -8.449 1.00 4.89 H new ATOM 0 HB THR A 62 17.981 -1.099 -6.630 1.00 5.49 H new ATOM 0 HG1 THR A 62 17.264 -3.290 -5.384 1.00 5.53 H new ATOM 0 HG21 THR A 62 15.575 -0.824 -7.249 1.00 5.92 H new ATOM 0 HG22 THR A 62 16.596 -1.133 -8.673 1.00 5.92 H new ATOM 0 HG23 THR A 62 15.599 -2.440 -7.992 1.00 5.92 H new ATOM 1177 N LYS A 63 20.671 -3.479 -7.307 1.00 5.59 N ATOM 1178 CA LYS A 63 21.947 -3.598 -6.615 1.00 6.42 C ATOM 1179 C LYS A 63 22.167 -2.412 -5.669 1.00 7.49 C ATOM 1180 O LYS A 63 22.191 -1.265 -6.107 1.00 7.99 O ATOM 1181 CB LYS A 63 23.092 -3.718 -7.637 1.00 7.00 C ATOM 1182 CG LYS A 63 23.515 -5.181 -7.816 1.00 7.34 C ATOM 1183 CD LYS A 63 24.429 -5.609 -6.654 1.00 8.05 C ATOM 1184 CE LYS A 63 24.500 -7.139 -6.539 1.00 8.40 C ATOM 1185 NZ LYS A 63 25.409 -7.572 -5.456 1.00 9.37 N ATOM 0 H LYS A 63 20.735 -3.571 -8.321 1.00 5.59 H new ATOM 0 HA LYS A 63 21.934 -4.503 -6.008 1.00 6.42 H new ATOM 0 HB2 LYS A 63 22.774 -3.307 -8.595 1.00 7.00 H new ATOM 0 HB3 LYS A 63 23.945 -3.127 -7.304 1.00 7.00 H new ATOM 0 HG2 LYS A 63 22.634 -5.821 -7.852 1.00 7.34 H new ATOM 0 HG3 LYS A 63 24.037 -5.304 -8.765 1.00 7.34 H new ATOM 0 HD2 LYS A 63 25.430 -5.206 -6.808 1.00 8.05 H new ATOM 0 HD3 LYS A 63 24.056 -5.188 -5.720 1.00 8.05 H new ATOM 0 HE2 LYS A 63 23.502 -7.535 -6.354 1.00 8.40 H new ATOM 0 HE3 LYS A 63 24.839 -7.558 -7.486 1.00 8.40 H new ATOM 0 HZ1 LYS A 63 25.428 -8.611 -5.413 1.00 9.37 H new ATOM 0 HZ2 LYS A 63 26.368 -7.216 -5.644 1.00 9.37 H new ATOM 0 HZ3 LYS A 63 25.072 -7.194 -4.548 1.00 9.37 H new ATOM 1199 N GLY A 64 22.341 -2.707 -4.379 1.00 8.31 N ATOM 1200 CA GLY A 64 22.634 -1.725 -3.353 1.00 9.66 C ATOM 1201 C GLY A 64 23.175 -2.444 -2.122 1.00 10.68 C ATOM 1202 O GLY A 64 24.382 -2.643 -2.013 1.00 11.13 O ATOM 0 H GLY A 64 22.279 -3.659 -4.019 1.00 8.31 H new ATOM 0 HA2 GLY A 64 23.364 -1.003 -3.719 1.00 9.66 H new ATOM 0 HA3 GLY A 64 21.734 -1.166 -3.098 1.00 9.66 H new ATOM 1206 N GLU A 65 22.279 -2.867 -1.223 1.00 11.40 N ATOM 1207 CA GLU A 65 22.611 -3.536 0.031 1.00 12.89 C ATOM 1208 C GLU A 65 21.874 -4.894 0.046 1.00 13.03 C ATOM 1209 O GLU A 65 20.742 -4.969 0.536 1.00 13.77 O ATOM 1210 CB GLU A 65 22.243 -2.585 1.188 1.00 14.37 C ATOM 1211 CG GLU A 65 23.116 -2.793 2.436 1.00 15.70 C ATOM 1212 CD GLU A 65 22.836 -4.133 3.085 1.00 16.14 C ATOM 1213 OE1 GLU A 65 23.241 -5.164 2.514 1.00 15.71 O ATOM 1214 OE2 GLU A 65 22.055 -4.169 4.059 1.00 17.05 O ATOM 0 H GLU A 65 21.275 -2.748 -1.356 1.00 11.40 H new ATOM 0 HA GLU A 65 23.673 -3.757 0.143 1.00 12.89 H new ATOM 0 HB2 GLU A 65 22.343 -1.554 0.849 1.00 14.37 H new ATOM 0 HB3 GLU A 65 21.197 -2.733 1.454 1.00 14.37 H new ATOM 0 HG2 GLU A 65 24.169 -2.733 2.160 1.00 15.70 H new ATOM 0 HG3 GLU A 65 22.928 -1.993 3.152 1.00 15.70 H new ATOM 1221 N PRO A 66 22.465 -5.940 -0.564 1.00 12.71 N ATOM 1222 CA PRO A 66 21.766 -7.126 -1.051 1.00 13.16 C ATOM 1223 C PRO A 66 21.557 -8.166 0.065 1.00 14.71 C ATOM 1224 O PRO A 66 21.327 -7.813 1.220 1.00 15.77 O ATOM 1225 CB PRO A 66 22.672 -7.616 -2.195 1.00 12.67 C ATOM 1226 CG PRO A 66 24.063 -7.347 -1.628 1.00 12.57 C ATOM 1227 CD PRO A 66 23.860 -5.979 -0.981 1.00 12.28 C ATOM 0 HA PRO A 66 20.751 -6.928 -1.395 1.00 13.16 H new ATOM 0 HB2 PRO A 66 22.517 -8.672 -2.415 1.00 12.67 H new ATOM 0 HB3 PRO A 66 22.495 -7.068 -3.120 1.00 12.67 H new ATOM 0 HG2 PRO A 66 24.366 -8.104 -0.904 1.00 12.57 H new ATOM 0 HG3 PRO A 66 24.827 -7.325 -2.405 1.00 12.57 H new ATOM 0 HD2 PRO A 66 24.527 -5.847 -0.129 1.00 12.28 H new ATOM 0 HD3 PRO A 66 24.080 -5.177 -1.685 1.00 12.28 H new ATOM 1235 N GLY A 67 21.626 -9.455 -0.267 1.00 15.07 N ATOM 1236 CA GLY A 67 21.742 -10.576 0.638 1.00 16.61 C ATOM 1237 C GLY A 67 22.563 -11.615 -0.129 1.00 16.58 C ATOM 1238 O GLY A 67 23.321 -12.333 0.559 1.00 17.15 O ATOM 1239 OXT GLY A 67 22.408 -11.659 -1.368 1.00 16.24 O ATOM 0 H GLY A 67 21.600 -9.753 -1.242 1.00 15.07 H new ATOM 0 HA2 GLY A 67 22.237 -10.286 1.565 1.00 16.61 H new ATOM 0 HA3 GLY A 67 20.762 -10.968 0.909 1.00 16.61 H new TER 1243 GLY A 67