USER MOD reduce.3.24.130724 H: found=0, std=0, add=634, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 630 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 46 LYS NZ :NH3+ -130:sc= 1.14 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= -0.149 K(o=0.99,f=-5.4!) USER MOD Set 2.1: A 41 THR OG1 : rot -150:sc= 0.0267 USER MOD Set 2.2: A 44 GLN : amide:sc=-0.00148 X(o=0.025,f=-0.0075) USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ -175:sc= 0 (180deg=-0.0232) USER MOD Single : A 2 LYS NZ :NH3+ 172:sc= -0.0411 (180deg=-0.117) USER MOD Single : A 6 GLN : amide:sc= -0.222 X(o=-0.22,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.118 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 11 TYR OH : rot -112:sc= 1.25 USER MOD Single : A 12 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.5) USER MOD Single : A 13 THR OG1 : rot 68:sc= 0.62 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -0.021 K(o=-0.021,f=-1.1) USER MOD Single : A 23 ASN : amide:sc= -0.287 X(o=-0.29,f=-0.07) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.208 USER MOD Single : A 36 HIS : no HD1:sc= -0.0229 X(o=-0.023,f=0) USER MOD Single : A 39 SER OG : rot -60:sc= 0.255 USER MOD Single : A 51 ASN : amide:sc= -0.0264 X(o=-0.026,f=-0.47) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0314) USER MOD Single : A 58 LYS NZ :NH3+ -166:sc= -0.0594 (180deg=-0.332) USER MOD Single : A 60 ASN : amide:sc= -2.48 K(o=-2.5,f=-6.1!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.273 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -12.777 -11.160 13.019 1.00 17.49 N ATOM 2 CA MET A 0 -11.600 -10.532 12.391 1.00 16.94 C ATOM 3 C MET A 0 -10.349 -11.397 12.582 1.00 16.62 C ATOM 4 O MET A 0 -9.530 -11.472 11.671 1.00 16.29 O ATOM 5 CB MET A 0 -11.426 -9.075 12.864 1.00 18.02 C ATOM 6 CG MET A 0 -10.635 -8.195 11.876 1.00 17.83 C ATOM 7 SD MET A 0 -8.858 -7.995 12.176 1.00 18.42 S ATOM 8 CE MET A 0 -8.875 -6.790 13.527 1.00 19.85 C ATOM 0 H1 MET A 0 -13.626 -10.599 12.804 1.00 17.49 H new ATOM 0 H2 MET A 0 -12.896 -12.124 12.647 1.00 17.49 H new ATOM 0 H3 MET A 0 -12.641 -11.200 14.049 1.00 17.49 H new ATOM 0 HA MET A 0 -11.764 -10.475 11.315 1.00 16.94 H new ATOM 0 HB2 MET A 0 -12.410 -8.634 13.023 1.00 18.02 H new ATOM 0 HB3 MET A 0 -10.916 -9.073 13.827 1.00 18.02 H new ATOM 0 HG2 MET A 0 -10.763 -8.611 10.877 1.00 17.83 H new ATOM 0 HG3 MET A 0 -11.089 -7.204 11.869 1.00 17.83 H new ATOM 0 HE1 MET A 0 -7.851 -6.563 13.825 1.00 19.85 H new ATOM 0 HE2 MET A 0 -9.367 -5.876 13.193 1.00 19.85 H new ATOM 0 HE3 MET A 0 -9.417 -7.204 14.377 1.00 19.85 H new ATOM 18 N ARG A 1 -10.210 -12.083 13.731 1.00 17.05 N ATOM 19 CA ARG A 1 -9.005 -12.862 13.983 1.00 17.24 C ATOM 20 C ARG A 1 -9.242 -14.259 13.421 1.00 16.38 C ATOM 21 O ARG A 1 -10.334 -14.796 13.581 1.00 16.07 O ATOM 22 CB ARG A 1 -8.664 -12.832 15.488 1.00 18.67 C ATOM 23 CG ARG A 1 -7.722 -13.958 15.959 1.00 19.66 C ATOM 24 CD ARG A 1 -6.550 -13.412 16.803 1.00 21.07 C ATOM 25 NE ARG A 1 -6.992 -12.900 18.108 1.00 22.04 N ATOM 26 CZ ARG A 1 -6.214 -12.257 19.001 1.00 23.18 C ATOM 27 NH1 ARG A 1 -4.940 -11.969 18.710 1.00 23.55 N ATOM 28 NH2 ARG A 1 -6.720 -11.909 20.189 1.00 24.16 N ATOM 0 H ARG A 1 -10.904 -12.109 14.478 1.00 17.05 H new ATOM 0 HA ARG A 1 -8.130 -12.446 13.485 1.00 17.24 H new ATOM 0 HB2 ARG A 1 -8.206 -11.871 15.723 1.00 18.67 H new ATOM 0 HB3 ARG A 1 -9.591 -12.891 16.058 1.00 18.67 H new ATOM 0 HG2 ARG A 1 -8.287 -14.682 16.547 1.00 19.66 H new ATOM 0 HG3 ARG A 1 -7.329 -14.489 15.092 1.00 19.66 H new ATOM 0 HD2 ARG A 1 -5.816 -14.203 16.956 1.00 21.07 H new ATOM 0 HD3 ARG A 1 -6.050 -12.615 16.253 1.00 21.07 H new ATOM 0 HE ARG A 1 -7.970 -13.043 18.359 1.00 22.04 H new ATOM 0 HH11 ARG A 1 -4.550 -12.236 17.806 1.00 23.55 H new ATOM 0 HH12 ARG A 1 -4.359 -11.482 19.392 1.00 23.55 H new ATOM 0 HH21 ARG A 1 -7.690 -12.130 20.415 1.00 24.16 H new ATOM 0 HH22 ARG A 1 -6.136 -11.422 20.869 1.00 24.16 H new ATOM 42 N LYS A 2 -8.201 -14.828 12.801 1.00 16.30 N ATOM 43 CA LYS A 2 -8.151 -16.174 12.251 1.00 15.87 C ATOM 44 C LYS A 2 -8.773 -16.205 10.856 1.00 14.28 C ATOM 45 O LYS A 2 -9.991 -16.157 10.717 1.00 14.03 O ATOM 46 CB LYS A 2 -8.756 -17.239 13.184 1.00 16.67 C ATOM 47 CG LYS A 2 -8.289 -17.070 14.638 1.00 18.33 C ATOM 48 CD LYS A 2 -8.176 -18.385 15.421 1.00 19.38 C ATOM 49 CE LYS A 2 -7.092 -19.344 14.900 1.00 20.11 C ATOM 50 NZ LYS A 2 -5.789 -18.681 14.683 1.00 20.26 N ATOM 0 H LYS A 2 -7.324 -14.326 12.666 1.00 16.30 H new ATOM 0 HA LYS A 2 -7.098 -16.443 12.162 1.00 15.87 H new ATOM 0 HB2 LYS A 2 -9.844 -17.179 13.144 1.00 16.67 H new ATOM 0 HB3 LYS A 2 -8.479 -18.231 12.828 1.00 16.67 H new ATOM 0 HG2 LYS A 2 -7.318 -16.575 14.640 1.00 18.33 H new ATOM 0 HG3 LYS A 2 -8.985 -16.410 15.157 1.00 18.33 H new ATOM 0 HD2 LYS A 2 -7.968 -18.155 16.466 1.00 19.38 H new ATOM 0 HD3 LYS A 2 -9.139 -18.895 15.392 1.00 19.38 H new ATOM 0 HE2 LYS A 2 -6.964 -20.160 15.612 1.00 20.11 H new ATOM 0 HE3 LYS A 2 -7.428 -19.788 13.963 1.00 20.11 H new ATOM 0 HZ1 LYS A 2 -5.067 -19.397 14.464 1.00 20.26 H new ATOM 0 HZ2 LYS A 2 -5.867 -18.014 13.889 1.00 20.26 H new ATOM 0 HZ3 LYS A 2 -5.514 -18.165 15.543 1.00 20.26 H new ATOM 64 N ARG A 3 -7.912 -16.322 9.838 1.00 13.49 N ATOM 65 CA ARG A 3 -8.269 -16.381 8.425 1.00 12.23 C ATOM 66 C ARG A 3 -8.704 -14.997 7.925 1.00 10.93 C ATOM 67 O ARG A 3 -9.187 -14.162 8.682 1.00 11.28 O ATOM 68 CB ARG A 3 -9.324 -17.470 8.133 1.00 12.23 C ATOM 69 CG ARG A 3 -8.976 -18.860 8.702 1.00 13.49 C ATOM 70 CD ARG A 3 -8.246 -19.812 7.739 1.00 14.05 C ATOM 71 NE ARG A 3 -7.322 -19.125 6.815 1.00 14.00 N ATOM 72 CZ ARG A 3 -7.515 -18.914 5.498 1.00 13.60 C ATOM 73 NH1 ARG A 3 -8.646 -19.307 4.898 1.00 13.12 N ATOM 74 NH2 ARG A 3 -6.576 -18.283 4.783 1.00 14.08 N ATOM 0 H ARG A 3 -6.905 -16.380 9.989 1.00 13.49 H new ATOM 0 HA ARG A 3 -7.380 -16.673 7.866 1.00 12.23 H new ATOM 0 HB2 ARG A 3 -10.282 -17.151 8.545 1.00 12.23 H new ATOM 0 HB3 ARG A 3 -9.453 -17.554 7.054 1.00 12.23 H new ATOM 0 HG2 ARG A 3 -8.357 -18.725 9.589 1.00 13.49 H new ATOM 0 HG3 ARG A 3 -9.899 -19.340 9.028 1.00 13.49 H new ATOM 0 HD2 ARG A 3 -7.687 -20.545 8.321 1.00 14.05 H new ATOM 0 HD3 ARG A 3 -8.985 -20.363 7.157 1.00 14.05 H new ATOM 0 HE ARG A 3 -6.451 -18.775 7.213 1.00 14.00 H new ATOM 0 HH11 ARG A 3 -9.375 -19.773 5.439 1.00 13.12 H new ATOM 0 HH12 ARG A 3 -8.778 -19.141 3.900 1.00 13.12 H new ATOM 0 HH21 ARG A 3 -5.719 -17.964 5.235 1.00 14.08 H new ATOM 0 HH22 ARG A 3 -6.717 -18.121 3.786 1.00 14.08 H new ATOM 88 N GLY A 4 -8.508 -14.746 6.632 1.00 9.80 N ATOM 89 CA GLY A 4 -8.811 -13.480 5.989 1.00 8.82 C ATOM 90 C GLY A 4 -8.490 -13.642 4.509 1.00 7.76 C ATOM 91 O GLY A 4 -7.970 -14.697 4.133 1.00 8.33 O ATOM 0 H GLY A 4 -8.124 -15.439 5.990 1.00 9.80 H new ATOM 0 HA2 GLY A 4 -9.860 -13.218 6.129 1.00 8.82 H new ATOM 0 HA3 GLY A 4 -8.220 -12.675 6.426 1.00 8.82 H new ATOM 95 N ARG A 5 -8.849 -12.645 3.696 1.00 6.71 N ATOM 96 CA ARG A 5 -8.518 -12.496 2.280 1.00 6.24 C ATOM 97 C ARG A 5 -9.251 -11.261 1.757 1.00 4.90 C ATOM 98 O ARG A 5 -10.456 -11.135 1.956 1.00 4.88 O ATOM 99 CB ARG A 5 -8.820 -13.737 1.410 1.00 7.13 C ATOM 100 CG ARG A 5 -10.293 -14.035 1.076 1.00 7.34 C ATOM 101 CD ARG A 5 -11.248 -14.154 2.271 1.00 8.01 C ATOM 102 NE ARG A 5 -10.814 -15.175 3.231 1.00 8.97 N ATOM 103 CZ ARG A 5 -11.426 -15.405 4.404 1.00 9.81 C ATOM 104 NH1 ARG A 5 -12.463 -14.650 4.778 1.00 9.92 N ATOM 105 NH2 ARG A 5 -10.989 -16.384 5.200 1.00 10.95 N ATOM 0 H ARG A 5 -9.417 -11.869 4.035 1.00 6.71 H new ATOM 0 HA ARG A 5 -7.437 -12.380 2.204 1.00 6.24 H new ATOM 0 HB2 ARG A 5 -8.278 -13.628 0.470 1.00 7.13 H new ATOM 0 HB3 ARG A 5 -8.408 -14.610 1.916 1.00 7.13 H new ATOM 0 HG2 ARG A 5 -10.662 -13.247 0.420 1.00 7.34 H new ATOM 0 HG3 ARG A 5 -10.334 -14.966 0.510 1.00 7.34 H new ATOM 0 HD2 ARG A 5 -11.317 -13.190 2.775 1.00 8.01 H new ATOM 0 HD3 ARG A 5 -12.248 -14.398 1.911 1.00 8.01 H new ATOM 0 HE ARG A 5 -10.001 -15.743 2.994 1.00 8.97 H new ATOM 0 HH11 ARG A 5 -12.791 -13.898 4.172 1.00 9.92 H new ATOM 0 HH12 ARG A 5 -12.927 -14.826 5.669 1.00 9.92 H new ATOM 0 HH21 ARG A 5 -10.192 -16.955 4.916 1.00 10.95 H new ATOM 0 HH22 ARG A 5 -11.452 -16.561 6.092 1.00 10.95 H new ATOM 119 N GLN A 6 -8.531 -10.328 1.135 1.00 4.60 N ATOM 120 CA GLN A 6 -9.105 -9.104 0.586 1.00 3.86 C ATOM 121 C GLN A 6 -9.937 -8.318 1.609 1.00 2.66 C ATOM 122 O GLN A 6 -10.817 -7.539 1.244 1.00 3.21 O ATOM 123 CB GLN A 6 -9.912 -9.423 -0.682 1.00 4.85 C ATOM 124 CG GLN A 6 -9.859 -8.257 -1.681 1.00 5.79 C ATOM 125 CD GLN A 6 -10.997 -8.271 -2.700 1.00 7.36 C ATOM 126 OE1 GLN A 6 -11.404 -7.221 -3.185 1.00 8.36 O ATOM 127 NE2 GLN A 6 -11.524 -9.443 -3.042 1.00 8.11 N ATOM 0 H GLN A 6 -7.523 -10.403 0.998 1.00 4.60 H new ATOM 0 HA GLN A 6 -8.277 -8.447 0.319 1.00 3.86 H new ATOM 0 HB2 GLN A 6 -9.518 -10.325 -1.150 1.00 4.85 H new ATOM 0 HB3 GLN A 6 -10.948 -9.630 -0.415 1.00 4.85 H new ATOM 0 HG2 GLN A 6 -9.887 -7.317 -1.131 1.00 5.79 H new ATOM 0 HG3 GLN A 6 -8.907 -8.287 -2.212 1.00 5.79 H new ATOM 0 HE21 GLN A 6 -11.169 -10.303 -2.625 1.00 8.11 H new ATOM 0 HE22 GLN A 6 -12.284 -9.482 -3.722 1.00 8.11 H new ATOM 136 N THR A 7 -9.625 -8.469 2.894 1.00 1.89 N ATOM 137 CA THR A 7 -10.320 -7.819 3.990 1.00 1.49 C ATOM 138 C THR A 7 -9.790 -6.389 4.143 1.00 1.33 C ATOM 139 O THR A 7 -9.228 -6.019 5.172 1.00 1.57 O ATOM 140 CB THR A 7 -10.154 -8.705 5.239 1.00 2.38 C ATOM 141 OG1 THR A 7 -8.902 -9.374 5.203 1.00 2.97 O ATOM 142 CG2 THR A 7 -11.231 -9.793 5.262 1.00 3.34 C ATOM 0 H THR A 7 -8.858 -9.066 3.205 1.00 1.89 H new ATOM 0 HA THR A 7 -11.390 -7.716 3.811 1.00 1.49 H new ATOM 0 HB THR A 7 -10.229 -8.059 6.114 1.00 2.38 H new ATOM 0 HG1 THR A 7 -8.807 -9.933 6.002 1.00 2.97 H new ATOM 0 HG21 THR A 7 -11.103 -10.413 6.149 1.00 3.34 H new ATOM 0 HG22 THR A 7 -12.217 -9.329 5.283 1.00 3.34 H new ATOM 0 HG23 THR A 7 -11.141 -10.413 4.370 1.00 3.34 H new ATOM 150 N TYR A 8 -9.990 -5.592 3.087 1.00 1.08 N ATOM 151 CA TYR A 8 -9.647 -4.178 2.999 1.00 0.94 C ATOM 152 C TYR A 8 -10.929 -3.346 2.918 1.00 1.05 C ATOM 153 O TYR A 8 -12.030 -3.893 2.907 1.00 1.49 O ATOM 154 CB TYR A 8 -8.757 -3.942 1.766 1.00 0.80 C ATOM 155 CG TYR A 8 -7.566 -4.877 1.658 1.00 0.84 C ATOM 156 CD1 TYR A 8 -6.703 -5.047 2.756 1.00 2.15 C ATOM 157 CD2 TYR A 8 -7.377 -5.658 0.502 1.00 1.75 C ATOM 158 CE1 TYR A 8 -5.675 -6.003 2.708 1.00 2.21 C ATOM 159 CE2 TYR A 8 -6.340 -6.607 0.452 1.00 1.83 C ATOM 160 CZ TYR A 8 -5.498 -6.789 1.559 1.00 1.13 C ATOM 161 OH TYR A 8 -4.526 -7.743 1.513 1.00 1.35 O ATOM 0 H TYR A 8 -10.418 -5.939 2.229 1.00 1.08 H new ATOM 0 HA TYR A 8 -9.094 -3.873 3.887 1.00 0.94 H new ATOM 0 HB2 TYR A 8 -9.367 -4.047 0.869 1.00 0.80 H new ATOM 0 HB3 TYR A 8 -8.395 -2.914 1.787 1.00 0.80 H new ATOM 0 HD1 TYR A 8 -6.831 -4.440 3.640 1.00 2.15 H new ATOM 0 HD2 TYR A 8 -8.030 -5.528 -0.348 1.00 1.75 H new ATOM 0 HE1 TYR A 8 -5.020 -6.133 3.557 1.00 2.21 H new ATOM 0 HE2 TYR A 8 -6.192 -7.197 -0.441 1.00 1.83 H new ATOM 0 HH TYR A 8 -4.548 -8.191 0.642 1.00 1.35 H new ATOM 171 N THR A 9 -10.784 -2.021 2.849 1.00 0.89 N ATOM 172 CA THR A 9 -11.880 -1.079 2.685 1.00 0.98 C ATOM 173 C THR A 9 -11.661 -0.303 1.384 1.00 0.91 C ATOM 174 O THR A 9 -10.530 -0.133 0.927 1.00 0.84 O ATOM 175 CB THR A 9 -11.961 -0.165 3.918 1.00 1.08 C ATOM 176 OG1 THR A 9 -10.672 0.219 4.339 1.00 2.16 O ATOM 177 CG2 THR A 9 -12.653 -0.878 5.082 1.00 1.72 C ATOM 0 H THR A 9 -9.873 -1.566 2.908 1.00 0.89 H new ATOM 0 HA THR A 9 -12.838 -1.594 2.611 1.00 0.98 H new ATOM 0 HB THR A 9 -12.536 0.715 3.631 1.00 1.08 H new ATOM 0 HG1 THR A 9 -10.744 0.802 5.124 1.00 2.16 H new ATOM 0 HG21 THR A 9 -12.698 -0.210 5.943 1.00 1.72 H new ATOM 0 HG22 THR A 9 -13.664 -1.159 4.787 1.00 1.72 H new ATOM 0 HG23 THR A 9 -12.090 -1.773 5.346 1.00 1.72 H new ATOM 185 N ARG A 10 -12.752 0.118 0.740 1.00 0.92 N ATOM 186 CA ARG A 10 -12.705 0.684 -0.604 1.00 0.80 C ATOM 187 C ARG A 10 -11.777 1.906 -0.621 1.00 0.63 C ATOM 188 O ARG A 10 -10.811 1.965 -1.379 1.00 0.57 O ATOM 189 CB ARG A 10 -14.139 1.032 -1.051 1.00 0.87 C ATOM 190 CG ARG A 10 -14.424 0.729 -2.535 1.00 1.18 C ATOM 191 CD ARG A 10 -14.827 1.958 -3.367 1.00 1.64 C ATOM 192 NE ARG A 10 -15.799 2.844 -2.698 1.00 2.98 N ATOM 193 CZ ARG A 10 -17.076 2.554 -2.399 1.00 4.66 C ATOM 194 NH1 ARG A 10 -17.599 1.378 -2.756 1.00 5.15 N ATOM 195 NH2 ARG A 10 -17.821 3.447 -1.736 1.00 6.15 N ATOM 0 H ARG A 10 -13.690 0.075 1.138 1.00 0.92 H new ATOM 0 HA ARG A 10 -12.297 -0.039 -1.311 1.00 0.80 H new ATOM 0 HB2 ARG A 10 -14.846 0.476 -0.435 1.00 0.87 H new ATOM 0 HB3 ARG A 10 -14.319 2.091 -0.866 1.00 0.87 H new ATOM 0 HG2 ARG A 10 -13.535 0.280 -2.979 1.00 1.18 H new ATOM 0 HG3 ARG A 10 -15.220 -0.013 -2.596 1.00 1.18 H new ATOM 0 HD2 ARG A 10 -13.932 2.532 -3.605 1.00 1.64 H new ATOM 0 HD3 ARG A 10 -15.250 1.620 -4.313 1.00 1.64 H new ATOM 0 HE ARG A 10 -15.467 3.772 -2.436 1.00 2.98 H new ATOM 0 HH11 ARG A 10 -17.028 0.697 -3.257 1.00 5.15 H new ATOM 0 HH12 ARG A 10 -18.569 1.161 -2.527 1.00 5.15 H new ATOM 0 HH21 ARG A 10 -17.418 4.343 -1.460 1.00 6.15 H new ATOM 0 HH22 ARG A 10 -18.791 3.232 -1.507 1.00 6.15 H new ATOM 209 N TYR A 11 -12.076 2.860 0.267 1.00 0.62 N ATOM 210 CA TYR A 11 -11.301 4.071 0.496 1.00 0.57 C ATOM 211 C TYR A 11 -9.826 3.737 0.719 1.00 0.53 C ATOM 212 O TYR A 11 -8.963 4.316 0.073 1.00 0.52 O ATOM 213 CB TYR A 11 -11.902 4.803 1.704 1.00 0.66 C ATOM 214 CG TYR A 11 -11.145 6.035 2.159 1.00 0.68 C ATOM 215 CD1 TYR A 11 -11.103 7.180 1.341 1.00 2.13 C ATOM 216 CD2 TYR A 11 -10.522 6.054 3.422 1.00 2.11 C ATOM 217 CE1 TYR A 11 -10.457 8.344 1.795 1.00 2.18 C ATOM 218 CE2 TYR A 11 -9.875 7.217 3.869 1.00 2.10 C ATOM 219 CZ TYR A 11 -9.834 8.358 3.054 1.00 0.82 C ATOM 220 OH TYR A 11 -9.074 9.423 3.425 1.00 0.90 O ATOM 0 H TYR A 11 -12.899 2.801 0.867 1.00 0.62 H new ATOM 0 HA TYR A 11 -11.347 4.718 -0.380 1.00 0.57 H new ATOM 0 HB2 TYR A 11 -12.924 5.094 1.460 1.00 0.66 H new ATOM 0 HB3 TYR A 11 -11.961 4.104 2.539 1.00 0.66 H new ATOM 0 HD1 TYR A 11 -11.566 7.165 0.366 1.00 2.13 H new ATOM 0 HD2 TYR A 11 -10.542 5.173 4.047 1.00 2.11 H new ATOM 0 HE1 TYR A 11 -10.440 9.228 1.175 1.00 2.18 H new ATOM 0 HE2 TYR A 11 -9.408 7.233 4.843 1.00 2.10 H new ATOM 0 HH TYR A 11 -8.134 9.151 3.479 1.00 0.90 H new ATOM 230 N GLN A 12 -9.534 2.781 1.603 1.00 0.55 N ATOM 231 CA GLN A 12 -8.175 2.357 1.874 1.00 0.56 C ATOM 232 C GLN A 12 -7.484 1.917 0.587 1.00 0.47 C ATOM 233 O GLN A 12 -6.366 2.335 0.304 1.00 0.39 O ATOM 234 CB GLN A 12 -8.226 1.236 2.908 1.00 0.69 C ATOM 235 CG GLN A 12 -6.879 0.593 3.194 1.00 0.79 C ATOM 236 CD GLN A 12 -6.955 -0.103 4.542 1.00 1.24 C ATOM 237 OE1 GLN A 12 -6.493 0.435 5.540 1.00 2.56 O ATOM 238 NE2 GLN A 12 -7.556 -1.292 4.581 1.00 1.23 N ATOM 0 H GLN A 12 -10.239 2.284 2.147 1.00 0.55 H new ATOM 0 HA GLN A 12 -7.588 3.184 2.274 1.00 0.56 H new ATOM 0 HB2 GLN A 12 -8.632 1.633 3.839 1.00 0.69 H new ATOM 0 HB3 GLN A 12 -8.917 0.468 2.561 1.00 0.69 H new ATOM 0 HG2 GLN A 12 -6.627 -0.123 2.412 1.00 0.79 H new ATOM 0 HG3 GLN A 12 -6.093 1.348 3.201 1.00 0.79 H new ATOM 0 HE21 GLN A 12 -7.927 -1.704 3.725 1.00 1.23 H new ATOM 0 HE22 GLN A 12 -7.645 -1.790 5.467 1.00 1.23 H new ATOM 247 N THR A 13 -8.155 1.072 -0.195 1.00 0.51 N ATOM 248 CA THR A 13 -7.623 0.610 -1.468 1.00 0.48 C ATOM 249 C THR A 13 -7.358 1.800 -2.401 1.00 0.41 C ATOM 250 O THR A 13 -6.295 1.866 -3.010 1.00 0.39 O ATOM 251 CB THR A 13 -8.577 -0.417 -2.103 1.00 0.62 C ATOM 252 OG1 THR A 13 -9.117 -1.288 -1.128 1.00 1.21 O ATOM 253 CG2 THR A 13 -7.821 -1.299 -3.096 1.00 0.83 C ATOM 0 H THR A 13 -9.074 0.694 0.037 1.00 0.51 H new ATOM 0 HA THR A 13 -6.669 0.111 -1.297 1.00 0.48 H new ATOM 0 HB THR A 13 -9.369 0.151 -2.592 1.00 0.62 H new ATOM 0 HG1 THR A 13 -9.724 -0.788 -0.543 1.00 1.21 H new ATOM 0 HG21 THR A 13 -8.508 -2.021 -3.538 1.00 0.83 H new ATOM 0 HG22 THR A 13 -7.393 -0.677 -3.882 1.00 0.83 H new ATOM 0 HG23 THR A 13 -7.022 -1.829 -2.577 1.00 0.83 H new ATOM 261 N LEU A 14 -8.302 2.744 -2.508 1.00 0.42 N ATOM 262 CA LEU A 14 -8.118 3.975 -3.278 1.00 0.42 C ATOM 263 C LEU A 14 -6.859 4.717 -2.833 1.00 0.38 C ATOM 264 O LEU A 14 -5.982 5.008 -3.648 1.00 0.37 O ATOM 265 CB LEU A 14 -9.339 4.902 -3.121 1.00 0.48 C ATOM 266 CG LEU A 14 -10.316 4.821 -4.303 1.00 0.60 C ATOM 267 CD1 LEU A 14 -11.358 3.725 -4.072 1.00 0.70 C ATOM 268 CD2 LEU A 14 -11.013 6.175 -4.468 1.00 0.66 C ATOM 0 H LEU A 14 -9.216 2.673 -2.061 1.00 0.42 H new ATOM 0 HA LEU A 14 -8.011 3.694 -4.326 1.00 0.42 H new ATOM 0 HB2 LEU A 14 -9.867 4.644 -2.203 1.00 0.48 H new ATOM 0 HB3 LEU A 14 -8.995 5.930 -3.012 1.00 0.48 H new ATOM 0 HG LEU A 14 -9.760 4.576 -5.208 1.00 0.60 H new ATOM 0 HD11 LEU A 14 -12.039 3.686 -4.922 1.00 0.70 H new ATOM 0 HD12 LEU A 14 -10.857 2.763 -3.964 1.00 0.70 H new ATOM 0 HD13 LEU A 14 -11.921 3.944 -3.165 1.00 0.70 H new ATOM 0 HD21 LEU A 14 -11.709 6.126 -5.306 1.00 0.66 H new ATOM 0 HD22 LEU A 14 -11.559 6.417 -3.556 1.00 0.66 H new ATOM 0 HD23 LEU A 14 -10.268 6.947 -4.660 1.00 0.66 H new ATOM 280 N GLU A 15 -6.777 5.042 -1.543 1.00 0.40 N ATOM 281 CA GLU A 15 -5.643 5.764 -0.997 1.00 0.43 C ATOM 282 C GLU A 15 -4.358 4.981 -1.277 1.00 0.39 C ATOM 283 O GLU A 15 -3.345 5.576 -1.636 1.00 0.41 O ATOM 284 CB GLU A 15 -5.860 6.030 0.497 1.00 0.57 C ATOM 285 CG GLU A 15 -7.164 6.803 0.770 1.00 0.71 C ATOM 286 CD GLU A 15 -6.908 8.163 1.410 1.00 1.35 C ATOM 287 OE1 GLU A 15 -6.768 9.135 0.642 1.00 2.40 O ATOM 288 OE2 GLU A 15 -6.893 8.223 2.659 1.00 2.37 O ATOM 0 H GLU A 15 -7.494 4.811 -0.855 1.00 0.40 H new ATOM 0 HA GLU A 15 -5.546 6.736 -1.480 1.00 0.43 H new ATOM 0 HB2 GLU A 15 -5.884 5.081 1.033 1.00 0.57 H new ATOM 0 HB3 GLU A 15 -5.015 6.597 0.889 1.00 0.57 H new ATOM 0 HG2 GLU A 15 -7.705 6.941 -0.166 1.00 0.71 H new ATOM 0 HG3 GLU A 15 -7.804 6.211 1.424 1.00 0.71 H new ATOM 295 N LEU A 16 -4.395 3.647 -1.167 1.00 0.37 N ATOM 296 CA LEU A 16 -3.213 2.832 -1.366 1.00 0.38 C ATOM 297 C LEU A 16 -2.821 2.884 -2.837 1.00 0.36 C ATOM 298 O LEU A 16 -1.638 2.962 -3.156 1.00 0.37 O ATOM 299 CB LEU A 16 -3.440 1.398 -0.863 1.00 0.41 C ATOM 300 CG LEU A 16 -3.071 1.155 0.613 1.00 0.47 C ATOM 301 CD1 LEU A 16 -3.232 -0.334 0.935 1.00 0.47 C ATOM 302 CD2 LEU A 16 -1.677 1.640 1.006 1.00 0.80 C ATOM 0 H LEU A 16 -5.237 3.118 -0.940 1.00 0.37 H new ATOM 0 HA LEU A 16 -2.385 3.227 -0.778 1.00 0.38 H new ATOM 0 HB2 LEU A 16 -4.490 1.142 -1.005 1.00 0.41 H new ATOM 0 HB3 LEU A 16 -2.859 0.716 -1.483 1.00 0.41 H new ATOM 0 HG LEU A 16 -3.759 1.757 1.207 1.00 0.47 H new ATOM 0 HD11 LEU A 16 -2.972 -0.511 1.979 1.00 0.47 H new ATOM 0 HD12 LEU A 16 -4.266 -0.634 0.763 1.00 0.47 H new ATOM 0 HD13 LEU A 16 -2.573 -0.918 0.293 1.00 0.47 H new ATOM 0 HD21 LEU A 16 -1.502 1.429 2.061 1.00 0.80 H new ATOM 0 HD22 LEU A 16 -0.929 1.124 0.404 1.00 0.80 H new ATOM 0 HD23 LEU A 16 -1.604 2.714 0.834 1.00 0.80 H new ATOM 314 N GLU A 17 -3.810 2.888 -3.733 1.00 0.37 N ATOM 315 CA GLU A 17 -3.583 3.138 -5.143 1.00 0.38 C ATOM 316 C GLU A 17 -2.911 4.489 -5.362 1.00 0.37 C ATOM 317 O GLU A 17 -1.919 4.549 -6.081 1.00 0.39 O ATOM 318 CB GLU A 17 -4.881 2.998 -5.949 1.00 0.44 C ATOM 319 CG GLU A 17 -4.817 1.702 -6.765 1.00 0.65 C ATOM 320 CD GLU A 17 -5.953 1.577 -7.765 1.00 1.38 C ATOM 321 OE1 GLU A 17 -6.398 2.619 -8.285 1.00 2.15 O ATOM 322 OE2 GLU A 17 -6.328 0.406 -7.999 1.00 2.47 O ATOM 0 H GLU A 17 -4.787 2.717 -3.494 1.00 0.37 H new ATOM 0 HA GLU A 17 -2.896 2.377 -5.514 1.00 0.38 H new ATOM 0 HB2 GLU A 17 -5.741 2.981 -5.280 1.00 0.44 H new ATOM 0 HB3 GLU A 17 -5.009 3.855 -6.610 1.00 0.44 H new ATOM 0 HG2 GLU A 17 -3.866 1.659 -7.296 1.00 0.65 H new ATOM 0 HG3 GLU A 17 -4.842 0.850 -6.086 1.00 0.65 H new ATOM 329 N LYS A 18 -3.413 5.569 -4.758 1.00 0.40 N ATOM 330 CA LYS A 18 -2.767 6.867 -4.911 1.00 0.44 C ATOM 331 C LYS A 18 -1.319 6.808 -4.422 1.00 0.40 C ATOM 332 O LYS A 18 -0.404 7.175 -5.156 1.00 0.44 O ATOM 333 CB LYS A 18 -3.560 7.970 -4.201 1.00 0.58 C ATOM 334 CG LYS A 18 -2.940 9.358 -4.440 1.00 0.78 C ATOM 335 CD LYS A 18 -2.865 9.788 -5.916 1.00 2.52 C ATOM 336 CE LYS A 18 -4.201 9.586 -6.651 1.00 3.56 C ATOM 337 NZ LYS A 18 -4.236 10.281 -7.955 1.00 5.08 N ATOM 0 H LYS A 18 -4.247 5.569 -4.171 1.00 0.40 H new ATOM 0 HA LYS A 18 -2.751 7.117 -5.972 1.00 0.44 H new ATOM 0 HB2 LYS A 18 -4.590 7.965 -4.557 1.00 0.58 H new ATOM 0 HB3 LYS A 18 -3.592 7.765 -3.131 1.00 0.58 H new ATOM 0 HG2 LYS A 18 -3.520 10.099 -3.890 1.00 0.78 H new ATOM 0 HG3 LYS A 18 -1.933 9.367 -4.022 1.00 0.78 H new ATOM 0 HD2 LYS A 18 -2.577 10.838 -5.972 1.00 2.52 H new ATOM 0 HD3 LYS A 18 -2.086 9.216 -6.420 1.00 2.52 H new ATOM 0 HE2 LYS A 18 -4.370 8.520 -6.805 1.00 3.56 H new ATOM 0 HE3 LYS A 18 -5.016 9.951 -6.026 1.00 3.56 H new ATOM 0 HZ1 LYS A 18 -5.155 10.115 -8.412 1.00 5.08 H new ATOM 0 HZ2 LYS A 18 -4.101 11.302 -7.808 1.00 5.08 H new ATOM 0 HZ3 LYS A 18 -3.476 9.916 -8.564 1.00 5.08 H new ATOM 351 N GLU A 19 -1.116 6.351 -3.187 1.00 0.39 N ATOM 352 CA GLU A 19 0.198 6.183 -2.586 1.00 0.43 C ATOM 353 C GLU A 19 1.127 5.385 -3.500 1.00 0.43 C ATOM 354 O GLU A 19 2.266 5.766 -3.735 1.00 0.56 O ATOM 355 CB GLU A 19 0.040 5.503 -1.220 1.00 0.57 C ATOM 356 CG GLU A 19 0.047 6.555 -0.103 1.00 1.50 C ATOM 357 CD GLU A 19 1.442 7.113 0.142 1.00 2.26 C ATOM 358 OE1 GLU A 19 2.379 6.643 -0.542 1.00 3.31 O ATOM 359 OE2 GLU A 19 1.637 7.829 1.140 1.00 3.23 O ATOM 0 H GLU A 19 -1.880 6.083 -2.566 1.00 0.39 H new ATOM 0 HA GLU A 19 0.657 7.162 -2.447 1.00 0.43 H new ATOM 0 HB2 GLU A 19 -0.892 4.938 -1.192 1.00 0.57 H new ATOM 0 HB3 GLU A 19 0.850 4.790 -1.064 1.00 0.57 H new ATOM 0 HG2 GLU A 19 -0.628 7.369 -0.366 1.00 1.50 H new ATOM 0 HG3 GLU A 19 -0.333 6.110 0.817 1.00 1.50 H new ATOM 366 N PHE A 20 0.635 4.282 -4.047 1.00 0.37 N ATOM 367 CA PHE A 20 1.383 3.442 -4.961 1.00 0.40 C ATOM 368 C PHE A 20 1.728 4.174 -6.262 1.00 0.41 C ATOM 369 O PHE A 20 2.879 4.190 -6.696 1.00 0.46 O ATOM 370 CB PHE A 20 0.551 2.182 -5.201 1.00 0.46 C ATOM 371 CG PHE A 20 1.079 1.283 -6.286 1.00 0.58 C ATOM 372 CD1 PHE A 20 2.437 0.920 -6.288 1.00 1.33 C ATOM 373 CD2 PHE A 20 0.251 0.947 -7.372 1.00 1.83 C ATOM 374 CE1 PHE A 20 2.964 0.209 -7.372 1.00 1.27 C ATOM 375 CE2 PHE A 20 0.778 0.223 -8.450 1.00 2.06 C ATOM 376 CZ PHE A 20 2.127 -0.160 -8.433 1.00 1.03 C ATOM 0 H PHE A 20 -0.310 3.944 -3.863 1.00 0.37 H new ATOM 0 HA PHE A 20 2.346 3.173 -4.528 1.00 0.40 H new ATOM 0 HB2 PHE A 20 0.497 1.615 -4.271 1.00 0.46 H new ATOM 0 HB3 PHE A 20 -0.467 2.477 -5.455 1.00 0.46 H new ATOM 0 HD1 PHE A 20 3.071 1.189 -5.456 1.00 1.33 H new ATOM 0 HD2 PHE A 20 -0.787 1.246 -7.375 1.00 1.83 H new ATOM 0 HE1 PHE A 20 4.011 -0.054 -7.391 1.00 1.27 H new ATOM 0 HE2 PHE A 20 0.149 -0.038 -9.288 1.00 2.06 H new ATOM 0 HZ PHE A 20 2.525 -0.746 -9.248 1.00 1.03 H new ATOM 386 N HIS A 21 0.727 4.800 -6.882 1.00 0.42 N ATOM 387 CA HIS A 21 0.893 5.598 -8.087 1.00 0.51 C ATOM 388 C HIS A 21 1.819 6.793 -7.820 1.00 0.51 C ATOM 389 O HIS A 21 2.390 7.353 -8.755 1.00 0.59 O ATOM 390 CB HIS A 21 -0.495 6.029 -8.586 1.00 0.59 C ATOM 391 CG HIS A 21 -0.510 6.595 -9.983 1.00 1.33 C ATOM 392 ND1 HIS A 21 0.126 7.742 -10.403 1.00 2.25 N ATOM 393 CD2 HIS A 21 -1.174 6.073 -11.062 1.00 2.81 C ATOM 394 CE1 HIS A 21 -0.163 7.912 -11.705 1.00 3.03 C ATOM 395 NE2 HIS A 21 -0.951 6.920 -12.151 1.00 3.43 N ATOM 0 H HIS A 21 -0.237 4.763 -6.551 1.00 0.42 H new ATOM 0 HA HIS A 21 1.371 5.009 -8.869 1.00 0.51 H new ATOM 0 HB2 HIS A 21 -1.163 5.169 -8.549 1.00 0.59 H new ATOM 0 HB3 HIS A 21 -0.898 6.775 -7.901 1.00 0.59 H new ATOM 0 HD1 HIS A 21 0.710 8.352 -9.831 1.00 2.25 H new ATOM 0 HD2 HIS A 21 -1.764 5.169 -11.070 1.00 2.81 H new ATOM 0 HE1 HIS A 21 0.190 8.734 -12.310 1.00 3.03 H new ATOM 403 N PHE A 22 1.949 7.199 -6.553 1.00 0.49 N ATOM 404 CA PHE A 22 2.784 8.313 -6.136 1.00 0.52 C ATOM 405 C PHE A 22 4.215 7.814 -6.006 1.00 0.50 C ATOM 406 O PHE A 22 5.132 8.356 -6.619 1.00 0.71 O ATOM 407 CB PHE A 22 2.240 8.876 -4.813 1.00 0.60 C ATOM 408 CG PHE A 22 3.188 9.704 -3.968 1.00 0.64 C ATOM 409 CD1 PHE A 22 4.017 10.651 -4.603 1.00 1.63 C ATOM 410 CD2 PHE A 22 2.968 9.805 -2.581 1.00 1.62 C ATOM 411 CE1 PHE A 22 4.691 11.625 -3.853 1.00 1.70 C ATOM 412 CE2 PHE A 22 3.615 10.804 -1.834 1.00 1.77 C ATOM 413 CZ PHE A 22 4.492 11.703 -2.465 1.00 1.07 C ATOM 0 H PHE A 22 1.463 6.748 -5.778 1.00 0.49 H new ATOM 0 HA PHE A 22 2.770 9.121 -6.867 1.00 0.52 H new ATOM 0 HB2 PHE A 22 1.368 9.489 -5.040 1.00 0.60 H new ATOM 0 HB3 PHE A 22 1.892 8.039 -4.208 1.00 0.60 H new ATOM 0 HD1 PHE A 22 4.134 10.626 -5.676 1.00 1.63 H new ATOM 0 HD2 PHE A 22 2.300 9.113 -2.090 1.00 1.62 H new ATOM 0 HE1 PHE A 22 5.363 12.315 -4.342 1.00 1.70 H new ATOM 0 HE2 PHE A 22 3.438 10.881 -0.771 1.00 1.77 H new ATOM 0 HZ PHE A 22 5.011 12.451 -1.884 1.00 1.07 H new ATOM 423 N ASN A 23 4.389 6.777 -5.194 1.00 0.50 N ATOM 424 CA ASN A 23 5.664 6.228 -4.802 1.00 0.56 C ATOM 425 C ASN A 23 5.622 4.724 -4.986 1.00 0.55 C ATOM 426 O ASN A 23 4.878 4.013 -4.312 1.00 0.62 O ATOM 427 CB ASN A 23 5.948 6.556 -3.335 1.00 0.67 C ATOM 428 CG ASN A 23 6.594 7.922 -3.181 1.00 1.65 C ATOM 429 OD1 ASN A 23 7.657 8.177 -3.740 1.00 2.96 O ATOM 430 ND2 ASN A 23 5.970 8.807 -2.419 1.00 2.31 N ATOM 0 H ASN A 23 3.603 6.279 -4.776 1.00 0.50 H new ATOM 0 HA ASN A 23 6.453 6.660 -5.417 1.00 0.56 H new ATOM 0 HB2 ASN A 23 5.017 6.527 -2.769 1.00 0.67 H new ATOM 0 HB3 ASN A 23 6.602 5.794 -2.912 1.00 0.67 H new ATOM 0 HD21 ASN A 23 6.371 9.735 -2.281 1.00 2.31 H new ATOM 0 HD22 ASN A 23 5.088 8.561 -1.970 1.00 2.31 H new ATOM 437 N ARG A 24 6.514 4.233 -5.841 1.00 0.62 N ATOM 438 CA ARG A 24 6.722 2.812 -6.014 1.00 0.72 C ATOM 439 C ARG A 24 7.653 2.260 -4.926 1.00 0.77 C ATOM 440 O ARG A 24 7.976 1.075 -5.005 1.00 1.06 O ATOM 441 CB ARG A 24 7.264 2.529 -7.423 1.00 0.84 C ATOM 442 CG ARG A 24 6.405 3.200 -8.505 1.00 1.53 C ATOM 443 CD ARG A 24 6.966 2.932 -9.906 1.00 1.89 C ATOM 444 NE ARG A 24 6.703 4.069 -10.802 1.00 2.87 N ATOM 445 CZ ARG A 24 7.348 5.247 -10.756 1.00 4.47 C ATOM 446 NH1 ARG A 24 8.401 5.398 -9.945 1.00 5.18 N ATOM 447 NH2 ARG A 24 6.929 6.271 -11.507 1.00 5.83 N ATOM 0 H ARG A 24 7.110 4.815 -6.430 1.00 0.62 H new ATOM 0 HA ARG A 24 5.766 2.298 -5.910 1.00 0.72 H new ATOM 0 HB2 ARG A 24 8.290 2.889 -7.498 1.00 0.84 H new ATOM 0 HB3 ARG A 24 7.290 1.453 -7.594 1.00 0.84 H new ATOM 0 HG2 ARG A 24 5.382 2.828 -8.443 1.00 1.53 H new ATOM 0 HG3 ARG A 24 6.365 4.274 -8.326 1.00 1.53 H new ATOM 0 HD2 ARG A 24 8.039 2.753 -9.844 1.00 1.89 H new ATOM 0 HD3 ARG A 24 6.515 2.028 -10.316 1.00 1.89 H new ATOM 0 HE ARG A 24 5.978 3.955 -11.510 1.00 2.87 H new ATOM 0 HH11 ARG A 24 8.713 4.620 -9.363 1.00 5.18 H new ATOM 0 HH12 ARG A 24 8.892 6.291 -9.908 1.00 5.18 H new ATOM 0 HH21 ARG A 24 6.119 6.159 -12.116 1.00 5.83 H new ATOM 0 HH22 ARG A 24 7.420 7.164 -11.471 1.00 5.83 H new ATOM 461 N TYR A 25 8.074 3.057 -3.919 1.00 0.64 N ATOM 462 CA TYR A 25 8.786 2.487 -2.779 1.00 0.62 C ATOM 463 C TYR A 25 8.100 2.984 -1.533 1.00 0.65 C ATOM 464 O TYR A 25 7.704 4.144 -1.456 1.00 0.67 O ATOM 465 CB TYR A 25 10.269 2.883 -2.695 1.00 0.79 C ATOM 466 CG TYR A 25 11.254 1.988 -3.423 1.00 1.15 C ATOM 467 CD1 TYR A 25 11.372 0.614 -3.151 1.00 1.62 C ATOM 468 CD2 TYR A 25 11.922 2.536 -4.537 1.00 2.91 C ATOM 469 CE1 TYR A 25 12.199 -0.189 -3.961 1.00 1.62 C ATOM 470 CE2 TYR A 25 12.729 1.732 -5.354 1.00 3.30 C ATOM 471 CZ TYR A 25 12.886 0.373 -5.053 1.00 1.93 C ATOM 472 OH TYR A 25 13.693 -0.397 -5.835 1.00 2.42 O ATOM 0 H TYR A 25 7.934 4.067 -3.880 1.00 0.64 H new ATOM 0 HA TYR A 25 8.762 1.403 -2.891 1.00 0.62 H new ATOM 0 HB2 TYR A 25 10.374 3.895 -3.087 1.00 0.79 H new ATOM 0 HB3 TYR A 25 10.553 2.918 -1.643 1.00 0.79 H new ATOM 0 HD1 TYR A 25 10.831 0.176 -2.325 1.00 1.62 H new ATOM 0 HD2 TYR A 25 11.811 3.586 -4.763 1.00 2.91 H new ATOM 0 HE1 TYR A 25 12.306 -1.241 -3.743 1.00 1.62 H new ATOM 0 HE2 TYR A 25 13.228 2.159 -6.212 1.00 3.30 H new ATOM 0 HH TYR A 25 14.086 0.155 -6.543 1.00 2.42 H new ATOM 482 N LEU A 26 8.008 2.092 -0.555 1.00 0.85 N ATOM 483 CA LEU A 26 7.658 2.459 0.791 1.00 0.96 C ATOM 484 C LEU A 26 8.933 2.548 1.609 1.00 0.75 C ATOM 485 O LEU A 26 9.998 2.094 1.194 1.00 1.34 O ATOM 486 CB LEU A 26 6.679 1.436 1.372 1.00 1.45 C ATOM 487 CG LEU A 26 5.407 1.289 0.522 1.00 2.03 C ATOM 488 CD1 LEU A 26 4.342 0.539 1.333 1.00 2.26 C ATOM 489 CD2 LEU A 26 4.886 2.665 0.103 1.00 2.25 C ATOM 0 H LEU A 26 8.176 1.094 -0.684 1.00 0.85 H new ATOM 0 HA LEU A 26 7.160 3.429 0.810 1.00 0.96 H new ATOM 0 HB2 LEU A 26 7.174 0.468 1.450 1.00 1.45 H new ATOM 0 HB3 LEU A 26 6.404 1.735 2.383 1.00 1.45 H new ATOM 0 HG LEU A 26 5.638 0.723 -0.381 1.00 2.03 H new ATOM 0 HD11 LEU A 26 3.437 0.432 0.734 1.00 2.26 H new ATOM 0 HD12 LEU A 26 4.718 -0.448 1.602 1.00 2.26 H new ATOM 0 HD13 LEU A 26 4.113 1.100 2.239 1.00 2.26 H new ATOM 0 HD21 LEU A 26 3.985 2.545 -0.498 1.00 2.25 H new ATOM 0 HD22 LEU A 26 4.654 3.252 0.992 1.00 2.25 H new ATOM 0 HD23 LEU A 26 5.648 3.179 -0.483 1.00 2.25 H new ATOM 501 N THR A 27 8.794 3.137 2.787 1.00 0.83 N ATOM 502 CA THR A 27 9.817 3.246 3.801 1.00 0.76 C ATOM 503 C THR A 27 9.130 2.839 5.096 1.00 0.63 C ATOM 504 O THR A 27 7.904 2.896 5.176 1.00 0.55 O ATOM 505 CB THR A 27 10.340 4.693 3.860 1.00 1.05 C ATOM 506 OG1 THR A 27 9.515 5.585 3.136 1.00 1.58 O ATOM 507 CG2 THR A 27 11.751 4.781 3.280 1.00 0.79 C ATOM 0 H THR A 27 7.916 3.573 3.070 1.00 0.83 H new ATOM 0 HA THR A 27 10.684 2.615 3.603 1.00 0.76 H new ATOM 0 HB THR A 27 10.340 4.978 4.912 1.00 1.05 H new ATOM 0 HG1 THR A 27 9.880 6.492 3.199 1.00 1.58 H new ATOM 0 HG21 THR A 27 12.102 5.812 3.331 1.00 0.79 H new ATOM 0 HG22 THR A 27 12.421 4.141 3.854 1.00 0.79 H new ATOM 0 HG23 THR A 27 11.738 4.453 2.240 1.00 0.79 H new ATOM 515 N ARG A 28 9.905 2.419 6.097 1.00 0.69 N ATOM 516 CA ARG A 28 9.379 1.941 7.367 1.00 0.66 C ATOM 517 C ARG A 28 8.384 2.954 7.942 1.00 0.57 C ATOM 518 O ARG A 28 7.192 2.668 8.032 1.00 0.56 O ATOM 519 CB ARG A 28 10.559 1.648 8.305 1.00 0.83 C ATOM 520 CG ARG A 28 10.123 1.215 9.710 1.00 0.98 C ATOM 521 CD ARG A 28 11.342 0.706 10.495 1.00 1.43 C ATOM 522 NE ARG A 28 11.237 0.996 11.936 1.00 1.79 N ATOM 523 CZ ARG A 28 11.512 2.187 12.495 1.00 2.77 C ATOM 524 NH1 ARG A 28 11.792 3.233 11.710 1.00 3.69 N ATOM 525 NH2 ARG A 28 11.509 2.330 13.825 1.00 3.85 N ATOM 0 H ARG A 28 10.923 2.403 6.044 1.00 0.69 H new ATOM 0 HA ARG A 28 8.821 1.014 7.235 1.00 0.66 H new ATOM 0 HB2 ARG A 28 11.177 0.865 7.866 1.00 0.83 H new ATOM 0 HB3 ARG A 28 11.182 2.539 8.384 1.00 0.83 H new ATOM 0 HG2 ARG A 28 9.665 2.054 10.234 1.00 0.98 H new ATOM 0 HG3 ARG A 28 9.369 0.431 9.642 1.00 0.98 H new ATOM 0 HD2 ARG A 28 11.443 -0.369 10.349 1.00 1.43 H new ATOM 0 HD3 ARG A 28 12.246 1.168 10.098 1.00 1.43 H new ATOM 0 HE ARG A 28 10.935 0.241 12.552 1.00 1.79 H new ATOM 0 HH11 ARG A 28 11.796 3.123 10.696 1.00 3.69 H new ATOM 0 HH12 ARG A 28 12.002 4.141 12.125 1.00 3.69 H new ATOM 0 HH21 ARG A 28 11.297 1.532 14.423 1.00 3.85 H new ATOM 0 HH22 ARG A 28 11.719 3.237 14.241 1.00 3.85 H new ATOM 539 N ARG A 29 8.870 4.152 8.290 1.00 0.60 N ATOM 540 CA ARG A 29 8.022 5.177 8.884 1.00 0.61 C ATOM 541 C ARG A 29 6.789 5.428 8.011 1.00 0.59 C ATOM 542 O ARG A 29 5.696 5.560 8.543 1.00 0.59 O ATOM 543 CB ARG A 29 8.802 6.477 9.147 1.00 0.76 C ATOM 544 CG ARG A 29 8.064 7.344 10.181 1.00 1.06 C ATOM 545 CD ARG A 29 8.616 8.771 10.317 1.00 1.94 C ATOM 546 NE ARG A 29 9.981 8.812 10.875 1.00 2.91 N ATOM 547 CZ ARG A 29 11.125 8.898 10.172 1.00 4.41 C ATOM 548 NH1 ARG A 29 11.102 8.830 8.838 1.00 5.26 N ATOM 549 NH2 ARG A 29 12.290 9.047 10.813 1.00 5.80 N ATOM 0 H ARG A 29 9.844 4.429 8.168 1.00 0.60 H new ATOM 0 HA ARG A 29 7.681 4.811 9.852 1.00 0.61 H new ATOM 0 HB2 ARG A 29 9.803 6.241 9.508 1.00 0.76 H new ATOM 0 HB3 ARG A 29 8.921 7.032 8.216 1.00 0.76 H new ATOM 0 HG2 ARG A 29 7.011 7.399 9.907 1.00 1.06 H new ATOM 0 HG3 ARG A 29 8.115 6.853 11.153 1.00 1.06 H new ATOM 0 HD2 ARG A 29 8.616 9.249 9.338 1.00 1.94 H new ATOM 0 HD3 ARG A 29 7.951 9.352 10.956 1.00 1.94 H new ATOM 0 HE ARG A 29 10.066 8.771 11.891 1.00 2.91 H new ATOM 0 HH11 ARG A 29 10.215 8.712 8.349 1.00 5.26 H new ATOM 0 HH12 ARG A 29 11.972 8.896 8.309 1.00 5.26 H new ATOM 0 HH21 ARG A 29 12.309 9.095 11.832 1.00 5.80 H new ATOM 0 HH22 ARG A 29 13.159 9.112 10.283 1.00 5.80 H new ATOM 563 N ARG A 30 6.956 5.461 6.682 1.00 0.62 N ATOM 564 CA ARG A 30 5.841 5.668 5.767 1.00 0.61 C ATOM 565 C ARG A 30 4.803 4.564 5.938 1.00 0.53 C ATOM 566 O ARG A 30 3.601 4.820 5.940 1.00 0.68 O ATOM 567 CB ARG A 30 6.314 5.735 4.302 1.00 0.69 C ATOM 568 CG ARG A 30 5.693 6.889 3.496 1.00 0.79 C ATOM 569 CD ARG A 30 4.156 6.963 3.459 1.00 1.56 C ATOM 570 NE ARG A 30 3.535 6.299 2.304 1.00 2.36 N ATOM 571 CZ ARG A 30 3.231 5.001 2.168 1.00 4.24 C ATOM 572 NH1 ARG A 30 3.424 4.146 3.174 1.00 5.83 N ATOM 573 NH2 ARG A 30 2.722 4.552 1.020 1.00 4.99 N ATOM 0 H ARG A 30 7.859 5.346 6.222 1.00 0.62 H new ATOM 0 HA ARG A 30 5.385 6.627 6.013 1.00 0.61 H new ATOM 0 HB2 ARG A 30 7.399 5.837 4.286 1.00 0.69 H new ATOM 0 HB3 ARG A 30 6.075 4.792 3.810 1.00 0.69 H new ATOM 0 HG2 ARG A 30 6.068 7.828 3.903 1.00 0.79 H new ATOM 0 HG3 ARG A 30 6.054 6.819 2.470 1.00 0.79 H new ATOM 0 HD2 ARG A 30 3.763 6.516 4.372 1.00 1.56 H new ATOM 0 HD3 ARG A 30 3.856 8.011 3.462 1.00 1.56 H new ATOM 0 HE ARG A 30 3.308 6.898 1.510 1.00 2.36 H new ATOM 0 HH11 ARG A 30 3.807 4.478 4.059 1.00 5.83 H new ATOM 0 HH12 ARG A 30 3.189 3.160 3.058 1.00 5.83 H new ATOM 0 HH21 ARG A 30 2.564 5.197 0.245 1.00 4.99 H new ATOM 0 HH22 ARG A 30 2.491 3.564 0.917 1.00 4.99 H new ATOM 587 N ARG A 31 5.238 3.304 5.934 1.00 0.46 N ATOM 588 CA ARG A 31 4.320 2.192 6.097 1.00 0.43 C ATOM 589 C ARG A 31 3.565 2.333 7.418 1.00 0.40 C ATOM 590 O ARG A 31 2.344 2.225 7.432 1.00 0.43 O ATOM 591 CB ARG A 31 5.029 0.843 5.913 1.00 0.50 C ATOM 592 CG ARG A 31 4.076 -0.144 5.220 1.00 0.60 C ATOM 593 CD ARG A 31 4.831 -1.352 4.667 1.00 0.77 C ATOM 594 NE ARG A 31 5.275 -2.239 5.752 1.00 1.76 N ATOM 595 CZ ARG A 31 6.325 -3.069 5.707 1.00 2.24 C ATOM 596 NH1 ARG A 31 7.265 -2.939 4.762 1.00 2.42 N ATOM 597 NH2 ARG A 31 6.427 -4.042 6.612 1.00 4.02 N ATOM 0 H ARG A 31 6.215 3.035 5.820 1.00 0.46 H new ATOM 0 HA ARG A 31 3.570 2.217 5.307 1.00 0.43 H new ATOM 0 HB2 ARG A 31 5.932 0.973 5.317 1.00 0.50 H new ATOM 0 HB3 ARG A 31 5.339 0.448 6.880 1.00 0.50 H new ATOM 0 HG2 ARG A 31 3.319 -0.479 5.929 1.00 0.60 H new ATOM 0 HG3 ARG A 31 3.552 0.362 4.409 1.00 0.60 H new ATOM 0 HD2 ARG A 31 4.188 -1.904 3.981 1.00 0.77 H new ATOM 0 HD3 ARG A 31 5.694 -1.014 4.093 1.00 0.77 H new ATOM 0 HE ARG A 31 4.735 -2.221 6.617 1.00 1.76 H new ATOM 0 HH11 ARG A 31 7.187 -2.200 4.063 1.00 2.42 H new ATOM 0 HH12 ARG A 31 8.059 -3.579 4.741 1.00 2.42 H new ATOM 0 HH21 ARG A 31 5.710 -4.149 7.329 1.00 4.02 H new ATOM 0 HH22 ARG A 31 7.222 -4.680 6.587 1.00 4.02 H new ATOM 611 N ILE A 32 4.266 2.642 8.514 1.00 0.42 N ATOM 612 CA ILE A 32 3.587 2.930 9.776 1.00 0.47 C ATOM 613 C ILE A 32 2.585 4.087 9.597 1.00 0.48 C ATOM 614 O ILE A 32 1.443 3.983 10.050 1.00 0.50 O ATOM 615 CB ILE A 32 4.597 3.161 10.923 1.00 0.55 C ATOM 616 CG1 ILE A 32 5.231 1.841 11.412 1.00 0.57 C ATOM 617 CG2 ILE A 32 3.914 3.806 12.139 1.00 0.66 C ATOM 618 CD1 ILE A 32 6.417 1.378 10.568 1.00 1.68 C ATOM 0 H ILE A 32 5.284 2.698 8.552 1.00 0.42 H new ATOM 0 HA ILE A 32 3.006 2.056 10.071 1.00 0.47 H new ATOM 0 HB ILE A 32 5.366 3.816 10.513 1.00 0.55 H new ATOM 0 HG12 ILE A 32 5.558 1.966 12.444 1.00 0.57 H new ATOM 0 HG13 ILE A 32 4.470 1.061 11.411 1.00 0.57 H new ATOM 0 HG21 ILE A 32 4.648 3.957 12.931 1.00 0.66 H new ATOM 0 HG22 ILE A 32 3.489 4.767 11.850 1.00 0.66 H new ATOM 0 HG23 ILE A 32 3.120 3.152 12.500 1.00 0.66 H new ATOM 0 HD11 ILE A 32 6.809 0.445 10.973 1.00 1.68 H new ATOM 0 HD12 ILE A 32 6.092 1.219 9.540 1.00 1.68 H new ATOM 0 HD13 ILE A 32 7.197 2.139 10.589 1.00 1.68 H new ATOM 630 N GLU A 33 2.993 5.182 8.942 1.00 0.52 N ATOM 631 CA GLU A 33 2.166 6.376 8.812 1.00 0.58 C ATOM 632 C GLU A 33 0.841 6.032 8.135 1.00 0.54 C ATOM 633 O GLU A 33 -0.219 6.237 8.728 1.00 0.55 O ATOM 634 CB GLU A 33 2.930 7.566 8.188 1.00 0.67 C ATOM 635 CG GLU A 33 2.494 7.995 6.780 1.00 0.70 C ATOM 636 CD GLU A 33 3.359 9.125 6.237 1.00 1.41 C ATOM 637 OE1 GLU A 33 4.576 8.887 6.092 1.00 2.61 O ATOM 638 OE2 GLU A 33 2.787 10.202 5.971 1.00 1.87 O ATOM 0 H GLU A 33 3.904 5.259 8.490 1.00 0.52 H new ATOM 0 HA GLU A 33 1.911 6.737 9.809 1.00 0.58 H new ATOM 0 HB2 GLU A 33 2.828 8.424 8.853 1.00 0.67 H new ATOM 0 HB3 GLU A 33 3.989 7.312 8.155 1.00 0.67 H new ATOM 0 HG2 GLU A 33 2.549 7.140 6.107 1.00 0.70 H new ATOM 0 HG3 GLU A 33 1.452 8.315 6.804 1.00 0.70 H new ATOM 645 N ILE A 34 0.868 5.454 6.926 1.00 0.56 N ATOM 646 CA ILE A 34 -0.407 5.104 6.306 1.00 0.59 C ATOM 647 C ILE A 34 -1.081 4.023 7.107 1.00 0.51 C ATOM 648 O ILE A 34 -2.303 3.989 7.173 1.00 0.53 O ATOM 649 CB ILE A 34 -0.426 4.858 4.792 1.00 0.97 C ATOM 650 CG1 ILE A 34 -0.316 3.423 4.281 1.00 1.52 C ATOM 651 CG2 ILE A 34 0.596 5.750 4.129 1.00 2.71 C ATOM 652 CD1 ILE A 34 0.929 2.707 4.775 1.00 3.02 C ATOM 0 H ILE A 34 1.706 5.231 6.389 1.00 0.56 H new ATOM 0 HA ILE A 34 -0.998 6.019 6.349 1.00 0.59 H new ATOM 0 HB ILE A 34 -1.447 5.111 4.506 1.00 0.97 H new ATOM 0 HG12 ILE A 34 -1.198 2.864 4.594 1.00 1.52 H new ATOM 0 HG13 ILE A 34 -0.314 3.431 3.191 1.00 1.52 H new ATOM 0 HG21 ILE A 34 0.585 5.578 3.053 1.00 2.71 H new ATOM 0 HG22 ILE A 34 0.355 6.793 4.332 1.00 2.71 H new ATOM 0 HG23 ILE A 34 1.587 5.523 4.523 1.00 2.71 H new ATOM 0 HD11 ILE A 34 0.948 1.693 4.377 1.00 3.02 H new ATOM 0 HD12 ILE A 34 1.816 3.245 4.439 1.00 3.02 H new ATOM 0 HD13 ILE A 34 0.919 2.669 5.864 1.00 3.02 H new ATOM 664 N ALA A 35 -0.308 3.139 7.739 1.00 0.49 N ATOM 665 CA ALA A 35 -0.950 2.020 8.367 1.00 0.56 C ATOM 666 C ALA A 35 -1.892 2.513 9.468 1.00 0.55 C ATOM 667 O ALA A 35 -3.030 2.045 9.553 1.00 0.65 O ATOM 668 CB ALA A 35 0.058 1.004 8.912 1.00 0.63 C ATOM 0 H ALA A 35 0.708 3.181 7.821 1.00 0.49 H new ATOM 0 HA ALA A 35 -1.533 1.498 7.608 1.00 0.56 H new ATOM 0 HB1 ALA A 35 -0.476 0.176 9.378 1.00 0.63 H new ATOM 0 HB2 ALA A 35 0.672 0.626 8.094 1.00 0.63 H new ATOM 0 HB3 ALA A 35 0.697 1.486 9.652 1.00 0.63 H new ATOM 674 N HIS A 36 -1.415 3.480 10.269 1.00 0.54 N ATOM 675 CA HIS A 36 -2.161 4.054 11.383 1.00 0.65 C ATOM 676 C HIS A 36 -3.171 5.097 10.896 1.00 0.52 C ATOM 677 O HIS A 36 -4.289 5.153 11.400 1.00 0.63 O ATOM 678 CB HIS A 36 -1.214 4.544 12.498 1.00 0.93 C ATOM 679 CG HIS A 36 -1.206 6.029 12.762 1.00 1.47 C ATOM 680 ND1 HIS A 36 -1.738 6.675 13.857 1.00 2.59 N ATOM 681 CD2 HIS A 36 -0.593 6.972 11.990 1.00 2.59 C ATOM 682 CE1 HIS A 36 -1.455 7.984 13.729 1.00 3.62 C ATOM 683 NE2 HIS A 36 -0.757 8.216 12.605 1.00 3.82 N ATOM 0 H HIS A 36 -0.486 3.886 10.153 1.00 0.54 H new ATOM 0 HA HIS A 36 -2.763 3.272 11.847 1.00 0.65 H new ATOM 0 HB2 HIS A 36 -1.481 4.033 13.423 1.00 0.93 H new ATOM 0 HB3 HIS A 36 -0.199 4.236 12.245 1.00 0.93 H new ATOM 0 HD2 HIS A 36 -0.071 6.789 11.063 1.00 2.59 H new ATOM 0 HE1 HIS A 36 -1.750 8.746 14.435 1.00 3.62 H new ATOM 0 HE2 HIS A 36 -0.416 9.117 12.269 1.00 3.82 H new ATOM 691 N ALA A 37 -2.790 5.912 9.908 1.00 0.43 N ATOM 692 CA ALA A 37 -3.685 6.889 9.301 1.00 0.44 C ATOM 693 C ALA A 37 -4.898 6.217 8.666 1.00 0.45 C ATOM 694 O ALA A 37 -5.998 6.761 8.712 1.00 0.60 O ATOM 695 CB ALA A 37 -2.904 7.728 8.289 1.00 0.51 C ATOM 0 H ALA A 37 -1.851 5.909 9.510 1.00 0.43 H new ATOM 0 HA ALA A 37 -4.072 7.549 10.078 1.00 0.44 H new ATOM 0 HB1 ALA A 37 -3.570 8.460 7.832 1.00 0.51 H new ATOM 0 HB2 ALA A 37 -2.089 8.245 8.796 1.00 0.51 H new ATOM 0 HB3 ALA A 37 -2.495 7.078 7.516 1.00 0.51 H new ATOM 701 N LEU A 38 -4.682 5.053 8.052 1.00 0.42 N ATOM 702 CA LEU A 38 -5.646 4.423 7.171 1.00 0.53 C ATOM 703 C LEU A 38 -6.398 3.289 7.867 1.00 0.63 C ATOM 704 O LEU A 38 -7.623 3.284 7.810 1.00 0.99 O ATOM 705 CB LEU A 38 -4.913 3.974 5.901 1.00 0.56 C ATOM 706 CG LEU A 38 -5.741 4.042 4.618 1.00 0.69 C ATOM 707 CD1 LEU A 38 -6.260 5.471 4.399 1.00 0.77 C ATOM 708 CD2 LEU A 38 -4.801 3.653 3.469 1.00 0.69 C ATOM 0 H LEU A 38 -3.819 4.520 8.159 1.00 0.42 H new ATOM 0 HA LEU A 38 -6.420 5.137 6.892 1.00 0.53 H new ATOM 0 HB2 LEU A 38 -4.024 4.592 5.775 1.00 0.56 H new ATOM 0 HB3 LEU A 38 -4.571 2.949 6.041 1.00 0.56 H new ATOM 0 HG LEU A 38 -6.602 3.375 4.673 1.00 0.69 H new ATOM 0 HD11 LEU A 38 -6.848 5.508 3.482 1.00 0.77 H new ATOM 0 HD12 LEU A 38 -6.884 5.765 5.243 1.00 0.77 H new ATOM 0 HD13 LEU A 38 -5.416 6.156 4.316 1.00 0.77 H new ATOM 0 HD21 LEU A 38 -5.346 3.686 2.526 1.00 0.69 H new ATOM 0 HD22 LEU A 38 -3.966 4.352 3.430 1.00 0.69 H new ATOM 0 HD23 LEU A 38 -4.423 2.644 3.634 1.00 0.69 H new ATOM 720 N SER A 39 -5.676 2.360 8.518 1.00 0.72 N ATOM 721 CA SER A 39 -6.163 1.190 9.261 1.00 0.91 C ATOM 722 C SER A 39 -5.702 -0.114 8.604 1.00 0.87 C ATOM 723 O SER A 39 -6.541 -0.921 8.193 1.00 1.06 O ATOM 724 CB SER A 39 -7.688 1.173 9.492 1.00 1.26 C ATOM 725 OG SER A 39 -8.065 0.046 10.257 1.00 2.18 O ATOM 0 H SER A 39 -4.658 2.414 8.538 1.00 0.72 H new ATOM 0 HA SER A 39 -5.714 1.273 10.251 1.00 0.91 H new ATOM 0 HB2 SER A 39 -7.993 2.085 10.005 1.00 1.26 H new ATOM 0 HB3 SER A 39 -8.206 1.158 8.533 1.00 1.26 H new ATOM 0 HG SER A 39 -7.815 -0.772 9.779 1.00 2.18 H new ATOM 731 N LEU A 40 -4.390 -0.372 8.573 1.00 0.65 N ATOM 732 CA LEU A 40 -3.860 -1.645 8.087 1.00 0.59 C ATOM 733 C LEU A 40 -2.676 -2.127 8.925 1.00 0.48 C ATOM 734 O LEU A 40 -2.274 -1.478 9.885 1.00 0.48 O ATOM 735 CB LEU A 40 -3.501 -1.546 6.594 1.00 0.60 C ATOM 736 CG LEU A 40 -4.527 -2.242 5.692 1.00 0.84 C ATOM 737 CD1 LEU A 40 -4.307 -1.859 4.224 1.00 0.93 C ATOM 738 CD2 LEU A 40 -4.427 -3.763 5.798 1.00 1.14 C ATOM 0 H LEU A 40 -3.676 0.288 8.880 1.00 0.65 H new ATOM 0 HA LEU A 40 -4.642 -2.396 8.196 1.00 0.59 H new ATOM 0 HB2 LEU A 40 -3.427 -0.496 6.311 1.00 0.60 H new ATOM 0 HB3 LEU A 40 -2.519 -1.990 6.430 1.00 0.60 H new ATOM 0 HG LEU A 40 -5.511 -1.915 6.028 1.00 0.84 H new ATOM 0 HD11 LEU A 40 -5.046 -2.364 3.602 1.00 0.93 H new ATOM 0 HD12 LEU A 40 -4.413 -0.780 4.110 1.00 0.93 H new ATOM 0 HD13 LEU A 40 -3.306 -2.160 3.915 1.00 0.93 H new ATOM 0 HD21 LEU A 40 -5.169 -4.223 5.145 1.00 1.14 H new ATOM 0 HD22 LEU A 40 -3.430 -4.084 5.497 1.00 1.14 H new ATOM 0 HD23 LEU A 40 -4.611 -4.069 6.828 1.00 1.14 H new ATOM 750 N THR A 41 -2.147 -3.301 8.563 1.00 0.56 N ATOM 751 CA THR A 41 -1.065 -3.988 9.249 1.00 0.66 C ATOM 752 C THR A 41 0.164 -4.026 8.339 1.00 0.60 C ATOM 753 O THR A 41 0.052 -4.332 7.159 1.00 0.67 O ATOM 754 CB THR A 41 -1.507 -5.422 9.609 1.00 0.89 C ATOM 755 OG1 THR A 41 -2.745 -5.777 9.010 1.00 1.21 O ATOM 756 CG2 THR A 41 -1.636 -5.590 11.123 1.00 0.87 C ATOM 0 H THR A 41 -2.481 -3.814 7.747 1.00 0.56 H new ATOM 0 HA THR A 41 -0.815 -3.457 10.168 1.00 0.66 H new ATOM 0 HB THR A 41 -0.731 -6.082 9.220 1.00 0.89 H new ATOM 0 HG1 THR A 41 -3.213 -6.420 9.583 1.00 1.21 H new ATOM 0 HG21 THR A 41 -1.949 -6.609 11.351 1.00 0.87 H new ATOM 0 HG22 THR A 41 -0.673 -5.392 11.594 1.00 0.87 H new ATOM 0 HG23 THR A 41 -2.378 -4.889 11.505 1.00 0.87 H new ATOM 764 N GLU A 42 1.346 -3.776 8.896 1.00 0.60 N ATOM 765 CA GLU A 42 2.638 -3.719 8.222 1.00 0.60 C ATOM 766 C GLU A 42 2.804 -4.734 7.088 1.00 0.51 C ATOM 767 O GLU A 42 2.909 -4.391 5.910 1.00 0.53 O ATOM 768 CB GLU A 42 3.672 -3.987 9.324 1.00 0.93 C ATOM 769 CG GLU A 42 3.846 -2.750 10.204 1.00 1.72 C ATOM 770 CD GLU A 42 5.051 -1.970 9.707 1.00 2.30 C ATOM 771 OE1 GLU A 42 5.163 -1.861 8.459 1.00 3.22 O ATOM 772 OE2 GLU A 42 5.873 -1.601 10.568 1.00 3.16 O ATOM 0 H GLU A 42 1.431 -3.596 9.896 1.00 0.60 H new ATOM 0 HA GLU A 42 2.753 -2.750 7.736 1.00 0.60 H new ATOM 0 HB2 GLU A 42 3.353 -4.832 9.933 1.00 0.93 H new ATOM 0 HB3 GLU A 42 4.628 -4.260 8.876 1.00 0.93 H new ATOM 0 HG2 GLU A 42 2.951 -2.129 10.166 1.00 1.72 H new ATOM 0 HG3 GLU A 42 3.987 -3.042 11.245 1.00 1.72 H new ATOM 779 N ARG A 43 2.868 -6.005 7.474 1.00 0.64 N ATOM 780 CA ARG A 43 2.969 -7.144 6.576 1.00 0.73 C ATOM 781 C ARG A 43 1.835 -7.147 5.548 1.00 0.71 C ATOM 782 O ARG A 43 2.054 -7.453 4.379 1.00 0.74 O ATOM 783 CB ARG A 43 2.996 -8.428 7.418 1.00 0.95 C ATOM 784 CG ARG A 43 1.776 -8.563 8.352 1.00 1.55 C ATOM 785 CD ARG A 43 2.131 -9.244 9.683 1.00 2.46 C ATOM 786 NE ARG A 43 2.154 -10.711 9.580 1.00 2.89 N ATOM 787 CZ ARG A 43 1.061 -11.490 9.635 1.00 3.74 C ATOM 788 NH1 ARG A 43 -0.154 -10.930 9.628 1.00 4.48 N ATOM 789 NH2 ARG A 43 1.186 -12.820 9.703 1.00 4.82 N ATOM 0 H ARG A 43 2.850 -6.277 8.457 1.00 0.64 H new ATOM 0 HA ARG A 43 3.892 -7.080 6.000 1.00 0.73 H new ATOM 0 HB2 ARG A 43 3.035 -9.291 6.753 1.00 0.95 H new ATOM 0 HB3 ARG A 43 3.907 -8.445 8.015 1.00 0.95 H new ATOM 0 HG2 ARG A 43 1.363 -7.574 8.552 1.00 1.55 H new ATOM 0 HG3 ARG A 43 0.998 -9.138 7.849 1.00 1.55 H new ATOM 0 HD2 ARG A 43 3.107 -8.892 10.018 1.00 2.46 H new ATOM 0 HD3 ARG A 43 1.407 -8.948 10.442 1.00 2.46 H new ATOM 0 HE ARG A 43 3.059 -11.166 9.459 1.00 2.89 H new ATOM 0 HH11 ARG A 43 -0.248 -9.915 9.581 1.00 4.48 H new ATOM 0 HH12 ARG A 43 -0.987 -11.518 9.670 1.00 4.48 H new ATOM 0 HH21 ARG A 43 2.113 -13.245 9.713 1.00 4.82 H new ATOM 0 HH22 ARG A 43 0.354 -13.409 9.745 1.00 4.82 H new ATOM 803 N GLN A 44 0.623 -6.797 5.981 1.00 0.69 N ATOM 804 CA GLN A 44 -0.566 -6.795 5.147 1.00 0.70 C ATOM 805 C GLN A 44 -0.408 -5.762 4.028 1.00 0.60 C ATOM 806 O GLN A 44 -0.689 -6.044 2.865 1.00 0.58 O ATOM 807 CB GLN A 44 -1.777 -6.489 6.035 1.00 0.78 C ATOM 808 CG GLN A 44 -3.080 -7.060 5.471 1.00 1.11 C ATOM 809 CD GLN A 44 -3.418 -8.405 6.096 1.00 1.60 C ATOM 810 OE1 GLN A 44 -3.397 -9.433 5.430 1.00 2.95 O ATOM 811 NE2 GLN A 44 -3.740 -8.403 7.388 1.00 2.35 N ATOM 0 H GLN A 44 0.443 -6.502 6.941 1.00 0.69 H new ATOM 0 HA GLN A 44 -0.713 -7.767 4.676 1.00 0.70 H new ATOM 0 HB2 GLN A 44 -1.606 -6.899 7.030 1.00 0.78 H new ATOM 0 HB3 GLN A 44 -1.877 -5.409 6.148 1.00 0.78 H new ATOM 0 HG2 GLN A 44 -3.894 -6.359 5.653 1.00 1.11 H new ATOM 0 HG3 GLN A 44 -2.991 -7.172 4.390 1.00 1.11 H new ATOM 0 HE21 GLN A 44 -3.747 -7.527 7.911 1.00 2.35 H new ATOM 0 HE22 GLN A 44 -3.980 -9.277 7.855 1.00 2.35 H new ATOM 820 N ILE A 45 0.072 -4.568 4.383 1.00 0.60 N ATOM 821 CA ILE A 45 0.409 -3.536 3.421 1.00 0.58 C ATOM 822 C ILE A 45 1.486 -4.065 2.485 1.00 0.55 C ATOM 823 O ILE A 45 1.341 -3.965 1.267 1.00 0.56 O ATOM 824 CB ILE A 45 0.831 -2.235 4.131 1.00 0.58 C ATOM 825 CG1 ILE A 45 -0.382 -1.730 4.921 1.00 0.80 C ATOM 826 CG2 ILE A 45 1.271 -1.195 3.092 1.00 0.59 C ATOM 827 CD1 ILE A 45 -0.293 -0.265 5.328 1.00 0.74 C ATOM 0 H ILE A 45 0.236 -4.296 5.352 1.00 0.60 H new ATOM 0 HA ILE A 45 -0.468 -3.284 2.825 1.00 0.58 H new ATOM 0 HB ILE A 45 1.671 -2.411 4.803 1.00 0.58 H new ATOM 0 HG12 ILE A 45 -1.280 -1.875 4.320 1.00 0.80 H new ATOM 0 HG13 ILE A 45 -0.497 -2.339 5.818 1.00 0.80 H new ATOM 0 HG21 ILE A 45 1.568 -0.277 3.599 1.00 0.59 H new ATOM 0 HG22 ILE A 45 2.115 -1.584 2.522 1.00 0.59 H new ATOM 0 HG23 ILE A 45 0.443 -0.984 2.415 1.00 0.59 H new ATOM 0 HD11 ILE A 45 -1.189 0.014 5.882 1.00 0.74 H new ATOM 0 HD12 ILE A 45 0.584 -0.115 5.957 1.00 0.74 H new ATOM 0 HD13 ILE A 45 -0.210 0.356 4.436 1.00 0.74 H new ATOM 839 N LYS A 46 2.567 -4.628 3.035 1.00 0.56 N ATOM 840 CA LYS A 46 3.634 -5.143 2.190 1.00 0.56 C ATOM 841 C LYS A 46 3.092 -6.177 1.189 1.00 0.55 C ATOM 842 O LYS A 46 3.498 -6.147 0.031 1.00 0.60 O ATOM 843 CB LYS A 46 4.821 -5.648 3.027 1.00 0.62 C ATOM 844 CG LYS A 46 6.114 -5.721 2.191 1.00 0.65 C ATOM 845 CD LYS A 46 6.573 -7.165 1.937 1.00 2.03 C ATOM 846 CE LYS A 46 7.658 -7.201 0.846 1.00 3.39 C ATOM 847 NZ LYS A 46 8.230 -8.553 0.649 1.00 4.51 N ATOM 0 H LYS A 46 2.720 -4.735 4.038 1.00 0.56 H new ATOM 0 HA LYS A 46 4.031 -4.324 1.590 1.00 0.56 H new ATOM 0 HB2 LYS A 46 4.975 -4.985 3.879 1.00 0.62 H new ATOM 0 HB3 LYS A 46 4.590 -6.635 3.428 1.00 0.62 H new ATOM 0 HG2 LYS A 46 5.953 -5.222 1.236 1.00 0.65 H new ATOM 0 HG3 LYS A 46 6.906 -5.177 2.706 1.00 0.65 H new ATOM 0 HD2 LYS A 46 6.962 -7.597 2.859 1.00 2.03 H new ATOM 0 HD3 LYS A 46 5.723 -7.775 1.633 1.00 2.03 H new ATOM 0 HE2 LYS A 46 7.233 -6.851 -0.095 1.00 3.39 H new ATOM 0 HE3 LYS A 46 8.457 -6.509 1.112 1.00 3.39 H new ATOM 0 HZ1 LYS A 46 9.268 -8.497 0.670 1.00 4.51 H new ATOM 0 HZ2 LYS A 46 7.901 -9.183 1.408 1.00 4.51 H new ATOM 0 HZ3 LYS A 46 7.923 -8.929 -0.270 1.00 4.51 H new ATOM 861 N ILE A 47 2.166 -7.048 1.609 1.00 0.51 N ATOM 862 CA ILE A 47 1.443 -7.981 0.741 1.00 0.47 C ATOM 863 C ILE A 47 0.645 -7.233 -0.335 1.00 0.40 C ATOM 864 O ILE A 47 0.829 -7.501 -1.523 1.00 0.38 O ATOM 865 CB ILE A 47 0.573 -8.943 1.582 1.00 0.52 C ATOM 866 CG1 ILE A 47 1.486 -9.917 2.354 1.00 0.61 C ATOM 867 CG2 ILE A 47 -0.408 -9.735 0.700 1.00 0.65 C ATOM 868 CD1 ILE A 47 0.769 -10.609 3.519 1.00 1.74 C ATOM 0 H ILE A 47 1.893 -7.124 2.589 1.00 0.51 H new ATOM 0 HA ILE A 47 2.166 -8.597 0.207 1.00 0.47 H new ATOM 0 HB ILE A 47 -0.014 -8.348 2.282 1.00 0.52 H new ATOM 0 HG12 ILE A 47 1.866 -10.673 1.667 1.00 0.61 H new ATOM 0 HG13 ILE A 47 2.349 -9.372 2.737 1.00 0.61 H new ATOM 0 HG21 ILE A 47 -1.003 -10.401 1.325 1.00 0.65 H new ATOM 0 HG22 ILE A 47 -1.068 -9.042 0.177 1.00 0.65 H new ATOM 0 HG23 ILE A 47 0.151 -10.323 -0.028 1.00 0.65 H new ATOM 0 HD11 ILE A 47 1.462 -11.282 4.024 1.00 1.74 H new ATOM 0 HD12 ILE A 47 0.413 -9.858 4.224 1.00 1.74 H new ATOM 0 HD13 ILE A 47 -0.078 -11.179 3.138 1.00 1.74 H new ATOM 880 N TRP A 48 -0.237 -6.307 0.056 1.00 0.40 N ATOM 881 CA TRP A 48 -1.049 -5.556 -0.897 1.00 0.38 C ATOM 882 C TRP A 48 -0.159 -4.911 -1.965 1.00 0.37 C ATOM 883 O TRP A 48 -0.369 -5.088 -3.169 1.00 0.40 O ATOM 884 CB TRP A 48 -1.895 -4.505 -0.166 1.00 0.38 C ATOM 885 CG TRP A 48 -2.840 -3.740 -1.045 1.00 0.40 C ATOM 886 CD1 TRP A 48 -4.140 -4.047 -1.241 1.00 0.54 C ATOM 887 CD2 TRP A 48 -2.573 -2.587 -1.905 1.00 0.39 C ATOM 888 NE1 TRP A 48 -4.696 -3.167 -2.144 1.00 0.58 N ATOM 889 CE2 TRP A 48 -3.772 -2.248 -2.598 1.00 0.48 C ATOM 890 CE3 TRP A 48 -1.445 -1.779 -2.156 1.00 0.38 C ATOM 891 CZ2 TRP A 48 -3.837 -1.178 -3.504 1.00 0.52 C ATOM 892 CZ3 TRP A 48 -1.474 -0.762 -3.125 1.00 0.43 C ATOM 893 CH2 TRP A 48 -2.667 -0.466 -3.805 1.00 0.47 C ATOM 0 H TRP A 48 -0.404 -6.062 1.032 1.00 0.40 H new ATOM 0 HA TRP A 48 -1.730 -6.243 -1.399 1.00 0.38 H new ATOM 0 HB2 TRP A 48 -2.469 -5.001 0.617 1.00 0.38 H new ATOM 0 HB3 TRP A 48 -1.227 -3.799 0.327 1.00 0.38 H new ATOM 0 HD1 TRP A 48 -4.665 -4.860 -0.762 1.00 0.54 H new ATOM 0 HE1 TRP A 48 -5.672 -3.192 -2.441 1.00 0.58 H new ATOM 0 HE3 TRP A 48 -0.539 -1.945 -1.591 1.00 0.38 H new ATOM 0 HZ2 TRP A 48 -4.776 -0.907 -3.963 1.00 0.52 H new ATOM 0 HZ3 TRP A 48 -0.576 -0.206 -3.348 1.00 0.43 H new ATOM 0 HH2 TRP A 48 -2.683 0.308 -4.558 1.00 0.47 H new ATOM 904 N PHE A 49 0.866 -4.188 -1.507 1.00 0.37 N ATOM 905 CA PHE A 49 1.850 -3.583 -2.386 1.00 0.42 C ATOM 906 C PHE A 49 2.545 -4.643 -3.223 1.00 0.44 C ATOM 907 O PHE A 49 2.782 -4.401 -4.401 1.00 0.45 O ATOM 908 CB PHE A 49 2.879 -2.764 -1.600 1.00 0.45 C ATOM 909 CG PHE A 49 2.485 -1.315 -1.427 1.00 0.52 C ATOM 910 CD1 PHE A 49 1.686 -0.940 -0.339 1.00 1.92 C ATOM 911 CD2 PHE A 49 2.883 -0.347 -2.369 1.00 1.55 C ATOM 912 CE1 PHE A 49 1.345 0.406 -0.149 1.00 2.10 C ATOM 913 CE2 PHE A 49 2.489 0.992 -2.210 1.00 1.44 C ATOM 914 CZ PHE A 49 1.683 1.362 -1.121 1.00 0.85 C ATOM 0 H PHE A 49 1.030 -4.010 -0.516 1.00 0.37 H new ATOM 0 HA PHE A 49 1.320 -2.902 -3.052 1.00 0.42 H new ATOM 0 HB2 PHE A 49 3.018 -3.215 -0.618 1.00 0.45 H new ATOM 0 HB3 PHE A 49 3.840 -2.813 -2.112 1.00 0.45 H new ATOM 0 HD1 PHE A 49 1.332 -1.689 0.354 1.00 1.92 H new ATOM 0 HD2 PHE A 49 3.491 -0.634 -3.214 1.00 1.55 H new ATOM 0 HE1 PHE A 49 0.822 0.709 0.746 1.00 2.10 H new ATOM 0 HE2 PHE A 49 2.806 1.737 -2.925 1.00 1.44 H new ATOM 0 HZ PHE A 49 1.325 2.377 -1.031 1.00 0.85 H new ATOM 924 N GLN A 50 2.924 -5.783 -2.634 1.00 0.44 N ATOM 925 CA GLN A 50 3.553 -6.868 -3.369 1.00 0.51 C ATOM 926 C GLN A 50 2.701 -7.199 -4.579 1.00 0.48 C ATOM 927 O GLN A 50 3.214 -7.215 -5.688 1.00 0.51 O ATOM 928 CB GLN A 50 3.801 -8.095 -2.472 1.00 0.58 C ATOM 929 CG GLN A 50 5.308 -8.294 -2.257 1.00 0.67 C ATOM 930 CD GLN A 50 5.692 -9.341 -1.211 1.00 0.91 C ATOM 931 OE1 GLN A 50 6.821 -9.819 -1.210 1.00 1.81 O ATOM 932 NE2 GLN A 50 4.844 -9.639 -0.234 1.00 1.57 N ATOM 0 H GLN A 50 2.801 -5.972 -1.639 1.00 0.44 H new ATOM 0 HA GLN A 50 4.538 -6.551 -3.712 1.00 0.51 H new ATOM 0 HB2 GLN A 50 3.303 -7.960 -1.512 1.00 0.58 H new ATOM 0 HB3 GLN A 50 3.371 -8.985 -2.932 1.00 0.58 H new ATOM 0 HG2 GLN A 50 5.759 -8.575 -3.209 1.00 0.67 H new ATOM 0 HG3 GLN A 50 5.745 -7.339 -1.967 1.00 0.67 H new ATOM 0 HE21 GLN A 50 3.905 -9.241 -0.235 1.00 1.57 H new ATOM 0 HE22 GLN A 50 5.132 -10.266 0.518 1.00 1.57 H new ATOM 941 N ASN A 51 1.405 -7.398 -4.365 1.00 0.48 N ATOM 942 CA ASN A 51 0.482 -7.738 -5.437 1.00 0.52 C ATOM 943 C ASN A 51 0.415 -6.607 -6.472 1.00 0.53 C ATOM 944 O ASN A 51 0.652 -6.813 -7.663 1.00 0.55 O ATOM 945 CB ASN A 51 -0.902 -8.044 -4.827 1.00 0.60 C ATOM 946 CG ASN A 51 -1.566 -9.279 -5.427 1.00 0.69 C ATOM 947 OD1 ASN A 51 -1.317 -9.646 -6.569 1.00 1.00 O ATOM 948 ND2 ASN A 51 -2.420 -9.940 -4.648 1.00 0.79 N ATOM 0 H ASN A 51 0.968 -7.328 -3.446 1.00 0.48 H new ATOM 0 HA ASN A 51 0.834 -8.626 -5.963 1.00 0.52 H new ATOM 0 HB2 ASN A 51 -0.794 -8.184 -3.751 1.00 0.60 H new ATOM 0 HB3 ASN A 51 -1.554 -7.183 -4.972 1.00 0.60 H new ATOM 0 HD21 ASN A 51 -2.887 -10.776 -4.998 1.00 0.79 H new ATOM 0 HD22 ASN A 51 -2.607 -9.610 -3.701 1.00 0.79 H new ATOM 955 N ARG A 52 0.014 -5.409 -6.034 1.00 0.59 N ATOM 956 CA ARG A 52 -0.268 -4.314 -6.960 1.00 0.66 C ATOM 957 C ARG A 52 1.004 -3.998 -7.772 1.00 0.65 C ATOM 958 O ARG A 52 0.988 -3.900 -8.999 1.00 0.57 O ATOM 959 CB ARG A 52 -0.831 -3.117 -6.159 1.00 0.89 C ATOM 960 CG ARG A 52 -1.574 -2.070 -7.005 1.00 1.00 C ATOM 961 CD ARG A 52 -2.889 -2.576 -7.633 1.00 1.60 C ATOM 962 NE ARG A 52 -4.087 -1.812 -7.215 1.00 2.19 N ATOM 963 CZ ARG A 52 -5.067 -2.272 -6.415 1.00 3.78 C ATOM 964 NH1 ARG A 52 -4.863 -3.353 -5.655 1.00 5.00 N ATOM 965 NH2 ARG A 52 -6.251 -1.660 -6.377 1.00 4.63 N ATOM 0 H ARG A 52 -0.121 -5.176 -5.050 1.00 0.59 H new ATOM 0 HA ARG A 52 -1.032 -4.582 -7.690 1.00 0.66 H new ATOM 0 HB2 ARG A 52 -1.510 -3.496 -5.395 1.00 0.89 H new ATOM 0 HB3 ARG A 52 -0.008 -2.626 -5.639 1.00 0.89 H new ATOM 0 HG2 ARG A 52 -1.793 -1.205 -6.380 1.00 1.00 H new ATOM 0 HG3 ARG A 52 -0.913 -1.728 -7.801 1.00 1.00 H new ATOM 0 HD2 ARG A 52 -2.802 -2.531 -8.719 1.00 1.60 H new ATOM 0 HD3 ARG A 52 -3.027 -3.624 -7.367 1.00 1.60 H new ATOM 0 HE ARG A 52 -4.177 -0.857 -7.562 1.00 2.19 H new ATOM 0 HH11 ARG A 52 -3.963 -3.832 -5.680 1.00 5.00 H new ATOM 0 HH12 ARG A 52 -5.608 -3.699 -5.050 1.00 5.00 H new ATOM 0 HH21 ARG A 52 -6.419 -0.838 -6.957 1.00 4.63 H new ATOM 0 HH22 ARG A 52 -6.989 -2.014 -5.768 1.00 4.63 H new ATOM 979 N ARG A 53 2.127 -3.870 -7.057 1.00 0.82 N ATOM 980 CA ARG A 53 3.443 -3.623 -7.627 1.00 0.86 C ATOM 981 C ARG A 53 3.895 -4.799 -8.495 1.00 0.78 C ATOM 982 O ARG A 53 4.568 -4.582 -9.499 1.00 0.84 O ATOM 983 CB ARG A 53 4.457 -3.338 -6.515 1.00 1.13 C ATOM 984 CG ARG A 53 5.769 -2.746 -7.048 1.00 1.26 C ATOM 985 CD ARG A 53 6.814 -2.578 -5.938 1.00 1.33 C ATOM 986 NE ARG A 53 7.258 -3.885 -5.419 1.00 1.87 N ATOM 987 CZ ARG A 53 6.771 -4.530 -4.345 1.00 3.30 C ATOM 988 NH1 ARG A 53 5.827 -3.967 -3.585 1.00 4.41 N ATOM 989 NH2 ARG A 53 7.226 -5.751 -4.048 1.00 4.61 N ATOM 0 H ARG A 53 2.139 -3.938 -6.039 1.00 0.82 H new ATOM 0 HA ARG A 53 3.381 -2.745 -8.270 1.00 0.86 H new ATOM 0 HB2 ARG A 53 4.017 -2.647 -5.796 1.00 1.13 H new ATOM 0 HB3 ARG A 53 4.672 -4.262 -5.979 1.00 1.13 H new ATOM 0 HG2 ARG A 53 6.169 -3.394 -7.828 1.00 1.26 H new ATOM 0 HG3 ARG A 53 5.570 -1.778 -7.508 1.00 1.26 H new ATOM 0 HD2 ARG A 53 7.672 -2.027 -6.323 1.00 1.33 H new ATOM 0 HD3 ARG A 53 6.393 -1.986 -5.126 1.00 1.33 H new ATOM 0 HE ARG A 53 8.012 -4.347 -5.927 1.00 1.87 H new ATOM 0 HH11 ARG A 53 5.470 -3.040 -3.818 1.00 4.41 H new ATOM 0 HH12 ARG A 53 5.463 -4.464 -2.772 1.00 4.41 H new ATOM 0 HH21 ARG A 53 7.938 -6.187 -4.635 1.00 4.61 H new ATOM 0 HH22 ARG A 53 6.862 -6.247 -3.235 1.00 4.61 H new ATOM 1003 N MET A 54 3.562 -6.038 -8.118 1.00 0.73 N ATOM 1004 CA MET A 54 3.821 -7.197 -8.960 1.00 0.75 C ATOM 1005 C MET A 54 3.138 -7.003 -10.309 1.00 0.67 C ATOM 1006 O MET A 54 3.797 -7.161 -11.333 1.00 0.80 O ATOM 1007 CB MET A 54 3.410 -8.510 -8.273 1.00 0.77 C ATOM 1008 CG MET A 54 3.137 -9.649 -9.258 1.00 0.96 C ATOM 1009 SD MET A 54 3.076 -11.296 -8.514 1.00 1.21 S ATOM 1010 CE MET A 54 4.465 -12.063 -9.379 1.00 3.15 C ATOM 0 H MET A 54 3.111 -6.258 -7.230 1.00 0.73 H new ATOM 0 HA MET A 54 4.895 -7.281 -9.129 1.00 0.75 H new ATOM 0 HB2 MET A 54 4.199 -8.815 -7.586 1.00 0.77 H new ATOM 0 HB3 MET A 54 2.516 -8.334 -7.674 1.00 0.77 H new ATOM 0 HG2 MET A 54 2.189 -9.457 -9.760 1.00 0.96 H new ATOM 0 HG3 MET A 54 3.911 -9.641 -10.025 1.00 0.96 H new ATOM 0 HE1 MET A 54 4.578 -13.094 -9.043 1.00 3.15 H new ATOM 0 HE2 MET A 54 4.277 -12.050 -10.453 1.00 3.15 H new ATOM 0 HE3 MET A 54 5.378 -11.509 -9.164 1.00 3.15 H new ATOM 1020 N LYS A 55 1.845 -6.657 -10.328 1.00 0.54 N ATOM 1021 CA LYS A 55 1.169 -6.405 -11.598 1.00 0.64 C ATOM 1022 C LYS A 55 1.942 -5.345 -12.398 1.00 0.66 C ATOM 1023 O LYS A 55 2.152 -5.489 -13.598 1.00 0.78 O ATOM 1024 CB LYS A 55 -0.303 -6.008 -11.405 1.00 0.82 C ATOM 1025 CG LYS A 55 -1.061 -6.163 -12.740 1.00 1.36 C ATOM 1026 CD LYS A 55 -2.044 -7.343 -12.743 1.00 1.79 C ATOM 1027 CE LYS A 55 -3.396 -6.931 -12.141 1.00 2.29 C ATOM 1028 NZ LYS A 55 -4.394 -8.017 -12.228 1.00 2.92 N ATOM 0 H LYS A 55 1.261 -6.548 -9.499 1.00 0.54 H new ATOM 0 HA LYS A 55 1.159 -7.335 -12.167 1.00 0.64 H new ATOM 0 HB2 LYS A 55 -0.762 -6.635 -10.640 1.00 0.82 H new ATOM 0 HB3 LYS A 55 -0.369 -4.978 -11.055 1.00 0.82 H new ATOM 0 HG2 LYS A 55 -1.607 -5.243 -12.950 1.00 1.36 H new ATOM 0 HG3 LYS A 55 -0.340 -6.297 -13.547 1.00 1.36 H new ATOM 0 HD2 LYS A 55 -2.189 -7.698 -13.763 1.00 1.79 H new ATOM 0 HD3 LYS A 55 -1.625 -8.172 -12.173 1.00 1.79 H new ATOM 0 HE2 LYS A 55 -3.257 -6.649 -11.097 1.00 2.29 H new ATOM 0 HE3 LYS A 55 -3.772 -6.051 -12.662 1.00 2.29 H new ATOM 0 HZ1 LYS A 55 -5.292 -7.698 -11.811 1.00 2.92 H new ATOM 0 HZ2 LYS A 55 -4.546 -8.270 -13.225 1.00 2.92 H new ATOM 0 HZ3 LYS A 55 -4.048 -8.849 -11.709 1.00 2.92 H new ATOM 1042 N TRP A 56 2.415 -4.305 -11.711 1.00 0.59 N ATOM 1043 CA TRP A 56 3.281 -3.294 -12.303 1.00 0.65 C ATOM 1044 C TRP A 56 4.522 -3.925 -12.937 1.00 0.79 C ATOM 1045 O TRP A 56 4.666 -3.891 -14.150 1.00 0.95 O ATOM 1046 CB TRP A 56 3.625 -2.249 -11.237 1.00 0.62 C ATOM 1047 CG TRP A 56 3.530 -0.827 -11.680 1.00 0.73 C ATOM 1048 CD1 TRP A 56 2.385 -0.121 -11.817 1.00 0.83 C ATOM 1049 CD2 TRP A 56 4.598 0.056 -12.122 1.00 0.89 C ATOM 1050 NE1 TRP A 56 2.669 1.131 -12.315 1.00 1.02 N ATOM 1051 CE2 TRP A 56 4.018 1.289 -12.539 1.00 1.06 C ATOM 1052 CE3 TRP A 56 5.995 -0.078 -12.250 1.00 1.01 C ATOM 1053 CZ2 TRP A 56 4.782 2.337 -13.066 1.00 1.28 C ATOM 1054 CZ3 TRP A 56 6.774 0.970 -12.766 1.00 1.23 C ATOM 1055 CH2 TRP A 56 6.168 2.169 -13.188 1.00 1.35 C ATOM 0 H TRP A 56 2.206 -4.143 -10.726 1.00 0.59 H new ATOM 0 HA TRP A 56 2.759 -2.792 -13.117 1.00 0.65 H new ATOM 0 HB2 TRP A 56 2.960 -2.392 -10.385 1.00 0.62 H new ATOM 0 HB3 TRP A 56 4.639 -2.435 -10.884 1.00 0.62 H new ATOM 0 HD1 TRP A 56 1.398 -0.484 -11.573 1.00 0.83 H new ATOM 0 HE1 TRP A 56 1.969 1.850 -12.495 1.00 1.02 H new ATOM 0 HE3 TRP A 56 6.472 -0.998 -11.947 1.00 1.01 H new ATOM 0 HZ2 TRP A 56 4.311 3.259 -13.373 1.00 1.28 H new ATOM 0 HZ3 TRP A 56 7.845 0.856 -12.840 1.00 1.23 H new ATOM 0 HH2 TRP A 56 6.772 2.960 -13.606 1.00 1.35 H new ATOM 1066 N LYS A 57 5.424 -4.532 -12.165 1.00 0.92 N ATOM 1067 CA LYS A 57 6.628 -5.134 -12.740 1.00 1.22 C ATOM 1068 C LYS A 57 6.290 -6.161 -13.832 1.00 1.37 C ATOM 1069 O LYS A 57 7.076 -6.355 -14.756 1.00 1.73 O ATOM 1070 CB LYS A 57 7.514 -5.736 -11.639 1.00 1.39 C ATOM 1071 CG LYS A 57 8.327 -4.666 -10.891 1.00 1.63 C ATOM 1072 CD LYS A 57 9.404 -4.027 -11.792 1.00 1.87 C ATOM 1073 CE LYS A 57 10.817 -4.028 -11.183 1.00 2.44 C ATOM 1074 NZ LYS A 57 10.889 -3.350 -9.872 1.00 2.94 N ATOM 0 H LYS A 57 5.346 -4.620 -11.152 1.00 0.92 H new ATOM 0 HA LYS A 57 7.197 -4.342 -13.227 1.00 1.22 H new ATOM 0 HB2 LYS A 57 6.889 -6.276 -10.928 1.00 1.39 H new ATOM 0 HB3 LYS A 57 8.195 -6.463 -12.081 1.00 1.39 H new ATOM 0 HG2 LYS A 57 7.655 -3.891 -10.523 1.00 1.63 H new ATOM 0 HG3 LYS A 57 8.803 -5.115 -10.019 1.00 1.63 H new ATOM 0 HD2 LYS A 57 9.430 -4.560 -12.742 1.00 1.87 H new ATOM 0 HD3 LYS A 57 9.115 -2.999 -12.011 1.00 1.87 H new ATOM 0 HE2 LYS A 57 11.156 -5.058 -11.071 1.00 2.44 H new ATOM 0 HE3 LYS A 57 11.504 -3.540 -11.875 1.00 2.44 H new ATOM 0 HZ1 LYS A 57 11.883 -3.265 -9.579 1.00 2.94 H new ATOM 0 HZ2 LYS A 57 10.468 -2.402 -9.948 1.00 2.94 H new ATOM 0 HZ3 LYS A 57 10.366 -3.905 -9.165 1.00 2.94 H new ATOM 1088 N LYS A 58 5.123 -6.801 -13.739 1.00 1.24 N ATOM 1089 CA LYS A 58 4.598 -7.702 -14.751 1.00 1.41 C ATOM 1090 C LYS A 58 4.178 -6.956 -16.033 1.00 1.69 C ATOM 1091 O LYS A 58 4.360 -7.519 -17.111 1.00 2.43 O ATOM 1092 CB LYS A 58 3.483 -8.543 -14.104 1.00 1.27 C ATOM 1093 CG LYS A 58 2.779 -9.544 -15.030 1.00 1.96 C ATOM 1094 CD LYS A 58 2.376 -10.833 -14.295 1.00 2.02 C ATOM 1095 CE LYS A 58 3.558 -11.737 -13.909 1.00 2.59 C ATOM 1096 NZ LYS A 58 4.439 -12.025 -15.059 1.00 3.42 N ATOM 0 H LYS A 58 4.505 -6.700 -12.934 1.00 1.24 H new ATOM 0 HA LYS A 58 5.374 -8.383 -15.099 1.00 1.41 H new ATOM 0 HB2 LYS A 58 3.909 -9.091 -13.264 1.00 1.27 H new ATOM 0 HB3 LYS A 58 2.733 -7.865 -13.695 1.00 1.27 H new ATOM 0 HG2 LYS A 58 1.891 -9.078 -15.457 1.00 1.96 H new ATOM 0 HG3 LYS A 58 3.439 -9.793 -15.861 1.00 1.96 H new ATOM 0 HD2 LYS A 58 1.828 -10.566 -13.392 1.00 2.02 H new ATOM 0 HD3 LYS A 58 1.692 -11.399 -14.927 1.00 2.02 H new ATOM 0 HE2 LYS A 58 4.138 -11.257 -13.121 1.00 2.59 H new ATOM 0 HE3 LYS A 58 3.179 -12.674 -13.501 1.00 2.59 H new ATOM 0 HZ1 LYS A 58 5.075 -12.813 -14.821 1.00 3.42 H new ATOM 0 HZ2 LYS A 58 3.860 -12.284 -15.883 1.00 3.42 H new ATOM 0 HZ3 LYS A 58 5.003 -11.181 -15.284 1.00 3.42 H new ATOM 1110 N GLU A 59 3.623 -5.737 -15.940 1.00 1.36 N ATOM 1111 CA GLU A 59 3.030 -5.011 -17.070 1.00 1.60 C ATOM 1112 C GLU A 59 3.376 -3.508 -17.089 1.00 1.54 C ATOM 1113 O GLU A 59 2.554 -2.694 -17.501 1.00 1.82 O ATOM 1114 CB GLU A 59 1.502 -5.213 -17.061 1.00 2.08 C ATOM 1115 CG GLU A 59 1.103 -6.687 -17.197 1.00 3.01 C ATOM 1116 CD GLU A 59 -0.408 -6.875 -17.171 1.00 3.58 C ATOM 1117 OE1 GLU A 59 -0.939 -7.030 -16.047 1.00 3.76 O ATOM 1118 OE2 GLU A 59 -1.000 -6.873 -18.271 1.00 4.60 O ATOM 0 H GLU A 59 3.574 -5.221 -15.061 1.00 1.36 H new ATOM 0 HA GLU A 59 3.463 -5.427 -17.980 1.00 1.60 H new ATOM 0 HB2 GLU A 59 1.092 -4.813 -16.134 1.00 2.08 H new ATOM 0 HB3 GLU A 59 1.059 -4.643 -17.878 1.00 2.08 H new ATOM 0 HG2 GLU A 59 1.502 -7.086 -18.130 1.00 3.01 H new ATOM 0 HG3 GLU A 59 1.553 -7.261 -16.387 1.00 3.01 H new ATOM 1125 N ASN A 60 4.593 -3.118 -16.695 1.00 1.97 N ATOM 1126 CA ASN A 60 5.087 -1.754 -16.667 1.00 2.70 C ATOM 1127 C ASN A 60 6.606 -1.783 -16.774 1.00 3.86 C ATOM 1128 O ASN A 60 7.308 -2.218 -15.861 1.00 4.50 O ATOM 1129 CB ASN A 60 4.666 -0.996 -15.393 1.00 2.84 C ATOM 1130 CG ASN A 60 3.181 -0.657 -15.381 1.00 2.24 C ATOM 1131 OD1 ASN A 60 2.425 -0.996 -14.487 1.00 3.40 O ATOM 1132 ND2 ASN A 60 2.738 0.030 -16.410 1.00 2.49 N ATOM 0 H ASN A 60 5.291 -3.788 -16.371 1.00 1.97 H new ATOM 0 HA ASN A 60 4.648 -1.220 -17.510 1.00 2.70 H new ATOM 0 HB2 ASN A 60 4.904 -1.601 -14.518 1.00 2.84 H new ATOM 0 HB3 ASN A 60 5.246 -0.077 -15.312 1.00 2.84 H new ATOM 0 HD21 ASN A 60 1.752 0.285 -16.467 1.00 2.49 H new ATOM 0 HD22 ASN A 60 3.380 0.308 -17.152 1.00 2.49 H new ATOM 1139 N LYS A 61 7.101 -1.295 -17.909 1.00 4.72 N ATOM 1140 CA LYS A 61 8.510 -1.098 -18.212 1.00 6.07 C ATOM 1141 C LYS A 61 9.125 -0.031 -17.294 1.00 7.31 C ATOM 1142 O LYS A 61 9.419 1.073 -17.741 1.00 8.32 O ATOM 1143 CB LYS A 61 8.631 -0.740 -19.704 1.00 6.65 C ATOM 1144 CG LYS A 61 10.061 -0.463 -20.207 1.00 7.93 C ATOM 1145 CD LYS A 61 11.061 -1.534 -19.747 1.00 8.56 C ATOM 1146 CE LYS A 61 12.449 -1.306 -20.364 1.00 10.02 C ATOM 1147 NZ LYS A 61 13.291 -2.519 -20.276 1.00 10.77 N ATOM 0 H LYS A 61 6.496 -1.013 -18.680 1.00 4.72 H new ATOM 0 HA LYS A 61 9.075 -2.011 -18.024 1.00 6.07 H new ATOM 0 HB2 LYS A 61 8.210 -1.557 -20.291 1.00 6.65 H new ATOM 0 HB3 LYS A 61 8.019 0.141 -19.899 1.00 6.65 H new ATOM 0 HG2 LYS A 61 10.058 -0.417 -21.296 1.00 7.93 H new ATOM 0 HG3 LYS A 61 10.387 0.513 -19.848 1.00 7.93 H new ATOM 0 HD2 LYS A 61 11.138 -1.520 -18.660 1.00 8.56 H new ATOM 0 HD3 LYS A 61 10.694 -2.521 -20.028 1.00 8.56 H new ATOM 0 HE2 LYS A 61 12.340 -1.013 -21.408 1.00 10.02 H new ATOM 0 HE3 LYS A 61 12.944 -0.481 -19.852 1.00 10.02 H new ATOM 0 HZ1 LYS A 61 14.220 -2.328 -20.702 1.00 10.77 H new ATOM 0 HZ2 LYS A 61 13.416 -2.784 -19.278 1.00 10.77 H new ATOM 0 HZ3 LYS A 61 12.830 -3.299 -20.786 1.00 10.77 H new ATOM 1161 N THR A 62 9.332 -0.396 -16.025 1.00 7.84 N ATOM 1162 CA THR A 62 10.040 0.362 -15.000 1.00 9.58 C ATOM 1163 C THR A 62 9.834 1.876 -15.126 1.00 10.97 C ATOM 1164 O THR A 62 8.812 2.396 -14.692 1.00 11.52 O ATOM 1165 CB THR A 62 11.521 -0.055 -14.955 1.00 10.11 C ATOM 1166 OG1 THR A 62 12.184 0.240 -16.172 1.00 10.06 O ATOM 1167 CG2 THR A 62 11.654 -1.560 -14.697 1.00 9.79 C ATOM 0 H THR A 62 8.986 -1.286 -15.668 1.00 7.84 H new ATOM 0 HA THR A 62 9.603 0.110 -14.034 1.00 9.58 H new ATOM 0 HB THR A 62 11.980 0.511 -14.144 1.00 10.11 H new ATOM 0 HG1 THR A 62 13.122 -0.036 -16.109 1.00 10.06 H new ATOM 0 HG21 THR A 62 12.709 -1.833 -14.669 1.00 9.79 H new ATOM 0 HG22 THR A 62 11.190 -1.808 -13.742 1.00 9.79 H new ATOM 0 HG23 THR A 62 11.158 -2.111 -15.496 1.00 9.79 H new ATOM 1175 N LYS A 63 10.791 2.586 -15.718 1.00 12.02 N ATOM 1176 CA LYS A 63 10.619 3.959 -16.154 1.00 13.53 C ATOM 1177 C LYS A 63 11.802 4.335 -17.041 1.00 14.28 C ATOM 1178 O LYS A 63 12.828 3.655 -17.042 1.00 14.65 O ATOM 1179 CB LYS A 63 10.505 4.932 -14.959 1.00 14.92 C ATOM 1180 CG LYS A 63 9.138 5.638 -14.923 1.00 15.23 C ATOM 1181 CD LYS A 63 9.182 6.999 -14.211 1.00 16.64 C ATOM 1182 CE LYS A 63 10.003 8.030 -15.014 1.00 17.46 C ATOM 1183 NZ LYS A 63 9.742 9.427 -14.602 1.00 18.73 N ATOM 0 H LYS A 63 11.721 2.213 -15.909 1.00 12.02 H new ATOM 0 HA LYS A 63 9.687 4.039 -16.714 1.00 13.53 H new ATOM 0 HB2 LYS A 63 10.655 4.384 -14.029 1.00 14.92 H new ATOM 0 HB3 LYS A 63 11.297 5.678 -15.021 1.00 14.92 H new ATOM 0 HG2 LYS A 63 8.782 5.780 -15.943 1.00 15.23 H new ATOM 0 HG3 LYS A 63 8.416 4.994 -14.420 1.00 15.23 H new ATOM 0 HD2 LYS A 63 8.167 7.370 -14.070 1.00 16.64 H new ATOM 0 HD3 LYS A 63 9.618 6.878 -13.219 1.00 16.64 H new ATOM 0 HE2 LYS A 63 11.065 7.814 -14.893 1.00 17.46 H new ATOM 0 HE3 LYS A 63 9.774 7.921 -16.074 1.00 17.46 H new ATOM 0 HZ1 LYS A 63 10.321 10.072 -15.176 1.00 18.73 H new ATOM 0 HZ2 LYS A 63 8.735 9.648 -14.742 1.00 18.73 H new ATOM 0 HZ3 LYS A 63 9.986 9.544 -13.598 1.00 18.73 H new ATOM 1197 N GLY A 64 11.668 5.450 -17.760 1.00 14.89 N ATOM 1198 CA GLY A 64 12.785 6.097 -18.417 1.00 16.04 C ATOM 1199 C GLY A 64 13.673 6.711 -17.339 1.00 16.85 C ATOM 1200 O GLY A 64 13.282 7.707 -16.733 1.00 17.28 O ATOM 0 H GLY A 64 10.776 5.925 -17.899 1.00 14.89 H new ATOM 0 HA2 GLY A 64 13.348 5.376 -19.010 1.00 16.04 H new ATOM 0 HA3 GLY A 64 12.430 6.866 -19.103 1.00 16.04 H new ATOM 1204 N GLU A 65 14.826 6.085 -17.102 1.00 17.24 N ATOM 1205 CA GLU A 65 15.873 6.529 -16.190 1.00 18.30 C ATOM 1206 C GLU A 65 15.388 6.529 -14.729 1.00 18.25 C ATOM 1207 O GLU A 65 14.881 7.537 -14.240 1.00 18.63 O ATOM 1208 CB GLU A 65 16.441 7.886 -16.635 1.00 19.59 C ATOM 1209 CG GLU A 65 17.845 8.110 -16.059 1.00 20.80 C ATOM 1210 CD GLU A 65 18.331 9.525 -16.345 1.00 22.04 C ATOM 1211 OE1 GLU A 65 17.846 10.439 -15.644 1.00 22.46 O ATOM 1212 OE2 GLU A 65 19.156 9.666 -17.272 1.00 22.70 O ATOM 0 H GLU A 65 15.064 5.209 -17.567 1.00 17.24 H new ATOM 0 HA GLU A 65 16.694 5.813 -16.232 1.00 18.30 H new ATOM 0 HB2 GLU A 65 16.480 7.929 -17.723 1.00 19.59 H new ATOM 0 HB3 GLU A 65 15.778 8.687 -16.308 1.00 19.59 H new ATOM 0 HG2 GLU A 65 17.833 7.936 -14.983 1.00 20.80 H new ATOM 0 HG3 GLU A 65 18.539 7.389 -16.491 1.00 20.80 H new ATOM 1219 N PRO A 66 15.523 5.408 -14.003 1.00 18.10 N ATOM 1220 CA PRO A 66 15.268 5.390 -12.576 1.00 18.55 C ATOM 1221 C PRO A 66 16.433 6.094 -11.874 1.00 19.85 C ATOM 1222 O PRO A 66 17.579 5.678 -12.026 1.00 20.43 O ATOM 1223 CB PRO A 66 15.165 3.909 -12.208 1.00 18.34 C ATOM 1224 CG PRO A 66 16.082 3.220 -13.221 1.00 18.30 C ATOM 1225 CD PRO A 66 16.020 4.119 -14.461 1.00 17.92 C ATOM 0 HA PRO A 66 14.358 5.910 -12.277 1.00 18.55 H new ATOM 0 HB2 PRO A 66 15.491 3.727 -11.184 1.00 18.34 H new ATOM 0 HB3 PRO A 66 14.140 3.547 -12.285 1.00 18.34 H new ATOM 0 HG2 PRO A 66 17.100 3.135 -12.842 1.00 18.30 H new ATOM 0 HG3 PRO A 66 15.740 2.210 -13.445 1.00 18.30 H new ATOM 0 HD2 PRO A 66 17.005 4.221 -14.917 1.00 17.92 H new ATOM 0 HD3 PRO A 66 15.360 3.694 -15.218 1.00 17.92 H new ATOM 1233 N GLY A 67 16.138 7.168 -11.139 1.00 20.50 N ATOM 1234 CA GLY A 67 17.131 7.890 -10.359 1.00 21.84 C ATOM 1235 C GLY A 67 17.490 7.103 -9.100 1.00 21.99 C ATOM 1236 O GLY A 67 18.637 7.184 -8.666 1.00 22.97 O ATOM 0 H GLY A 67 15.198 7.559 -11.071 1.00 20.50 H new ATOM 0 HA2 GLY A 67 18.025 8.056 -10.960 1.00 21.84 H new ATOM 0 HA3 GLY A 67 16.745 8.872 -10.085 1.00 21.84 H new TER 1240 GLY A 67