USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 6 LYS NZ :NH3+ 171:sc= 0.769 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 144:sc= 0.678 USER MOD Single : A 1 MET CE :methyl -167:sc=-0.00525 (180deg=-0.26) USER MOD Single : A 1 MET N :NH3+ 169:sc= 1.25 (180deg=1.24) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.896 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.21 (180deg=1.04) USER MOD Single : A 14 THR OG1 : rot -57:sc= 0.303 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0154 X(o=-0.015,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= 1.34 (180deg=0.941) USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= 0.807 (180deg=0.353) USER MOD Single : A 31 GLN : amide:sc= -0.938 X(o=-0.94,f=-0.69) USER MOD Single : A 33 LYS NZ :NH3+ -108:sc= 0.56 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0692 X(o=-0.069,f=-0.28) USER MOD Single : A 41 GLN : amide:sc= 0.995 K(o=1,f=-4.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 55 THR OG1 : rot -36:sc= 1.32 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.159 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 83:sc= 1.14 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.391 X(o=-0.39,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.713 -7.230 -4.836 1.00 9.67 N ATOM 2 CA MET A 1 11.667 -7.601 -3.396 1.00 10.38 C ATOM 3 C MET A 1 10.230 -7.816 -3.046 1.00 9.62 C ATOM 4 O MET A 1 9.331 -7.329 -3.677 1.00 9.62 O ATOM 5 CB MET A 1 12.338 -6.615 -2.474 1.00 13.77 C ATOM 6 CG MET A 1 11.656 -5.252 -2.344 1.00 16.29 C ATOM 7 SD MET A 1 12.661 -4.033 -1.446 1.00 17.17 S ATOM 8 CE MET A 1 11.447 -2.703 -1.729 1.00 16.11 C ATOM 0 H1 MET A 1 12.666 -6.891 -5.077 1.00 9.67 H new ATOM 0 H2 MET A 1 11.484 -8.062 -5.416 1.00 9.67 H new ATOM 0 H3 MET A 1 11.021 -6.477 -5.023 1.00 9.67 H new ATOM 0 HA MET A 1 12.249 -8.511 -3.250 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.405 -7.062 -1.482 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.359 -6.457 -2.823 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.433 -4.868 -3.339 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.703 -5.377 -1.830 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.896 -1.741 -1.480 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.145 -2.702 -2.776 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.573 -2.869 -1.100 1.00 16.11 H new ATOM 20 N GLN A 2 9.944 -8.621 -1.989 1.00 9.27 N ATOM 21 CA GLN A 2 8.586 -8.924 -1.522 1.00 9.07 C ATOM 22 C GLN A 2 8.250 -8.031 -0.399 1.00 8.72 C ATOM 23 O GLN A 2 9.205 -7.727 0.355 1.00 8.22 O ATOM 24 CB GLN A 2 8.475 -10.415 -1.147 1.00 14.46 C ATOM 25 CG GLN A 2 8.726 -11.395 -2.366 1.00 17.01 C ATOM 26 CD GLN A 2 8.412 -12.887 -2.080 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.622 -13.536 -2.761 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.017 -13.399 -0.994 1.00 19.49 N ATOM 0 H GLN A 2 10.669 -9.079 -1.437 1.00 9.27 H new ATOM 0 HA GLN A 2 7.862 -8.745 -2.317 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.194 -10.637 -0.359 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.483 -10.605 -0.737 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.118 -11.066 -3.209 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.769 -11.310 -2.673 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.667 -12.827 -0.455 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.826 -14.360 -0.709 1.00 19.49 H new ATOM 37 N ILE A 3 6.971 -7.515 -0.235 1.00 5.87 N ATOM 38 CA ILE A 3 6.512 -6.939 1.072 1.00 5.07 C ATOM 39 C ILE A 3 5.145 -7.498 1.360 1.00 4.01 C ATOM 40 O ILE A 3 4.509 -8.209 0.575 1.00 4.61 O ATOM 41 CB ILE A 3 6.417 -5.422 1.077 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.412 -4.957 -0.042 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.804 -4.877 0.915 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.253 -3.461 -0.114 1.00 10.83 C ATOM 0 H ILE A 3 6.269 -7.491 -0.974 1.00 5.87 H new ATOM 0 HA ILE A 3 7.252 -7.209 1.825 1.00 5.07 H new ATOM 0 HB ILE A 3 6.018 -5.035 2.015 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.758 -5.326 -1.008 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.438 -5.411 0.142 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.769 -3.788 0.915 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.428 -5.220 1.740 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.225 -5.227 -0.028 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.547 -3.208 -0.905 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.878 -3.089 0.839 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.218 -3.002 -0.328 1.00 10.83 H new ATOM 56 N PHE A 4 4.623 -7.351 2.571 1.00 4.55 N ATOM 57 CA PHE A 4 3.360 -7.927 2.955 1.00 4.68 C ATOM 58 C PHE A 4 2.418 -6.840 3.351 1.00 5.30 C ATOM 59 O PHE A 4 2.702 -5.955 4.209 1.00 5.58 O ATOM 60 CB PHE A 4 3.519 -8.769 4.245 1.00 4.83 C ATOM 61 CG PHE A 4 4.530 -9.823 3.969 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.181 -10.996 3.259 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.832 -9.743 4.519 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.130 -11.962 3.044 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.767 -10.802 4.334 1.00 10.61 C ATOM 66 CZ PHE A 4 6.418 -11.864 3.463 1.00 8.90 C ATOM 0 H PHE A 4 5.077 -6.821 3.315 1.00 4.55 H new ATOM 0 HA PHE A 4 3.007 -8.520 2.111 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.838 -8.140 5.076 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.567 -9.216 4.531 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.175 -11.129 2.889 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.120 -8.869 5.085 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.836 -12.853 2.510 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.718 -10.796 4.845 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.160 -12.579 3.140 1.00 8.90 H new ATOM 76 N VAL A 5 1.196 -6.845 2.761 1.00 4.44 N ATOM 77 CA VAL A 5 0.139 -5.812 3.106 1.00 3.87 C ATOM 78 C VAL A 5 -1.031 -6.416 3.915 1.00 4.93 C ATOM 79 O VAL A 5 -1.552 -7.454 3.551 1.00 6.84 O ATOM 80 CB VAL A 5 -0.488 -5.185 1.839 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.547 -4.079 2.211 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.651 -4.455 1.079 1.00 9.13 C ATOM 0 H VAL A 5 0.905 -7.526 2.060 1.00 4.44 H new ATOM 0 HA VAL A 5 0.665 -5.061 3.696 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.968 -5.973 1.258 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.969 -3.658 1.299 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.343 -4.524 2.808 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.062 -3.289 2.785 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.250 -3.997 0.175 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.078 -3.683 1.718 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.426 -5.172 0.809 1.00 9.13 H new ATOM 92 N LYS A 6 -1.339 -5.882 5.074 1.00 6.04 N ATOM 93 CA LYS A 6 -2.404 -6.262 5.969 1.00 6.12 C ATOM 94 C LYS A 6 -3.628 -5.509 5.580 1.00 6.57 C ATOM 95 O LYS A 6 -3.728 -4.295 5.672 1.00 5.76 O ATOM 96 CB LYS A 6 -1.990 -6.011 7.494 1.00 7.45 C ATOM 97 CG LYS A 6 -0.853 -6.838 7.965 1.00 11.12 C ATOM 98 CD LYS A 6 -1.226 -8.347 8.117 1.00 14.54 C ATOM 99 CE LYS A 6 -0.187 -9.148 8.999 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.546 -10.550 9.261 1.00 20.55 N ATOM 0 H LYS A 6 -0.801 -5.100 5.447 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.606 -7.330 5.887 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.735 -4.959 7.620 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.854 -6.207 8.129 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.024 -6.742 7.263 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.504 -6.456 8.924 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.216 -8.429 8.566 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.285 -8.803 7.129 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.783 -9.124 8.503 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.070 -8.634 9.953 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.256 -11.035 9.712 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.371 -10.585 9.893 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.777 -11.023 8.364 1.00 20.55 H new ATOM 114 N THR A 7 -4.622 -6.302 5.056 1.00 7.41 N ATOM 115 CA THR A 7 -5.898 -5.766 4.673 1.00 7.48 C ATOM 116 C THR A 7 -6.772 -5.339 5.858 1.00 8.75 C ATOM 117 O THR A 7 -6.497 -5.786 7.000 1.00 8.58 O ATOM 118 CB THR A 7 -6.761 -6.742 3.925 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.158 -7.840 4.709 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.179 -7.278 2.527 1.00 9.17 C ATOM 0 H THR A 7 -4.526 -7.306 4.905 1.00 7.41 H new ATOM 0 HA THR A 7 -5.606 -4.917 4.055 1.00 7.48 H new ATOM 0 HB THR A 7 -7.627 -6.127 3.680 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.718 -8.440 4.173 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.889 -7.975 2.081 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.022 -6.437 1.852 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.230 -7.787 2.699 1.00 9.17 H new ATOM 128 N LEU A 8 -7.833 -4.551 5.650 1.00 9.84 N ATOM 129 CA LEU A 8 -8.697 -4.012 6.669 1.00 14.15 C ATOM 130 C LEU A 8 -9.248 -5.028 7.722 1.00 17.37 C ATOM 131 O LEU A 8 -9.350 -4.759 8.935 1.00 17.01 O ATOM 132 CB LEU A 8 -9.785 -3.292 5.979 1.00 16.63 C ATOM 133 CG LEU A 8 -10.848 -2.643 6.874 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.254 -1.388 7.503 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.091 -2.297 6.075 1.00 18.59 C ATOM 0 H LEU A 8 -8.114 -4.266 4.712 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.092 -3.350 7.288 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.340 -2.514 5.358 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.284 -3.990 5.307 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.143 -3.345 7.654 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.998 -0.914 8.143 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.382 -1.657 8.099 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.956 -0.693 6.718 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.830 -1.838 6.732 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.830 -1.599 5.280 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.508 -3.205 5.639 1.00 18.59 H new ATOM 147 N THR A 9 -9.580 -6.293 7.268 1.00 18.33 N ATOM 148 CA THR A 9 -10.083 -7.369 8.109 1.00 19.24 C ATOM 149 C THR A 9 -9.029 -8.496 8.320 1.00 19.48 C ATOM 150 O THR A 9 -9.349 -9.512 8.937 1.00 23.14 O ATOM 151 CB THR A 9 -11.334 -8.045 7.525 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.164 -8.479 6.243 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.427 -6.999 7.388 1.00 19.70 C ATOM 0 H THR A 9 -9.492 -6.562 6.288 1.00 18.33 H new ATOM 0 HA THR A 9 -10.323 -6.882 9.054 1.00 19.24 H new ATOM 0 HB THR A 9 -11.559 -8.877 8.192 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.991 -8.900 5.928 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.323 -7.461 6.975 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.654 -6.580 8.368 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.089 -6.204 6.723 1.00 19.70 H new ATOM 161 N GLY A 10 -7.688 -8.206 8.001 1.00 19.43 N ATOM 162 CA GLY A 10 -6.497 -9.004 8.425 1.00 18.74 C ATOM 163 C GLY A 10 -5.873 -9.984 7.552 1.00 17.62 C ATOM 164 O GLY A 10 -5.148 -10.847 8.021 1.00 19.74 O ATOM 0 H GLY A 10 -7.433 -7.397 7.435 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.721 -8.289 8.699 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.781 -9.531 9.336 1.00 18.74 H new ATOM 168 N LYS A 11 -6.118 -9.994 6.194 1.00 13.56 N ATOM 169 CA LYS A 11 -5.620 -11.000 5.220 1.00 11.91 C ATOM 170 C LYS A 11 -4.281 -10.562 4.666 1.00 10.18 C ATOM 171 O LYS A 11 -4.227 -9.454 4.074 1.00 9.10 O ATOM 172 CB LYS A 11 -6.648 -11.165 4.099 1.00 13.43 C ATOM 173 CG LYS A 11 -6.450 -12.378 3.234 1.00 16.69 C ATOM 174 CD LYS A 11 -7.442 -12.713 2.043 1.00 17.92 C ATOM 175 CE LYS A 11 -7.179 -13.998 1.223 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.210 -13.825 0.149 1.00 21.93 N ATOM 0 H LYS A 11 -6.686 -9.274 5.748 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.483 -11.961 5.716 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.643 -11.211 4.542 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.621 -10.277 3.467 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.452 -12.301 2.804 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.446 -13.243 3.897 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.449 -12.779 2.455 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.434 -11.869 1.354 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.826 -14.780 1.895 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.121 -14.345 0.797 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -5.946 -14.755 -0.233 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.629 -13.246 -0.607 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -5.362 -13.349 0.519 1.00 21.93 H new ATOM 190 N THR A 12 -3.279 -11.328 4.812 1.00 9.63 N ATOM 191 CA THR A 12 -1.951 -10.921 4.414 1.00 9.85 C ATOM 192 C THR A 12 -1.686 -11.161 2.896 1.00 11.66 C ATOM 193 O THR A 12 -1.675 -12.269 2.335 1.00 12.33 O ATOM 194 CB THR A 12 -0.843 -11.598 5.192 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.151 -11.557 6.562 1.00 10.91 O ATOM 196 CG2 THR A 12 0.504 -10.870 5.010 1.00 9.63 C ATOM 0 H THR A 12 -3.331 -12.265 5.211 1.00 9.63 H new ATOM 0 HA THR A 12 -1.930 -9.854 4.636 1.00 9.85 H new ATOM 0 HB THR A 12 -0.759 -12.620 4.822 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.848 -12.385 6.990 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.276 -11.384 5.583 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.777 -10.868 3.955 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.413 -9.843 5.364 1.00 9.63 H new ATOM 204 N ILE A 13 -1.355 -10.052 2.202 1.00 10.42 N ATOM 205 CA ILE A 13 -1.185 -10.084 0.738 1.00 11.84 C ATOM 206 C ILE A 13 0.298 -9.791 0.484 1.00 10.55 C ATOM 207 O ILE A 13 0.740 -8.669 0.693 1.00 11.92 O ATOM 208 CB ILE A 13 -2.048 -9.046 0.086 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.578 -9.333 0.272 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.723 -8.943 -1.431 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.478 -8.227 -0.311 1.00 16.46 C ATOM 0 H ILE A 13 -1.202 -9.137 2.626 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.479 -11.047 0.321 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.824 -8.100 0.579 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.824 -10.282 -0.205 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.793 -9.445 1.335 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.359 -8.185 -1.889 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.677 -8.666 -1.561 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.905 -9.906 -1.908 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.524 -8.486 -0.149 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.258 -7.281 0.183 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.289 -8.130 -1.380 1.00 16.46 H new ATOM 223 N THR A 14 1.056 -10.680 -0.092 1.00 9.39 N ATOM 224 CA THR A 14 2.421 -10.565 -0.500 1.00 9.63 C ATOM 225 C THR A 14 2.410 -9.848 -1.840 1.00 11.20 C ATOM 226 O THR A 14 1.724 -10.291 -2.785 1.00 11.63 O ATOM 227 CB THR A 14 3.095 -11.916 -0.769 1.00 10.38 C ATOM 228 OG1 THR A 14 3.080 -12.709 0.399 1.00 16.30 O ATOM 229 CG2 THR A 14 4.592 -11.662 -0.883 1.00 11.66 C ATOM 0 H THR A 14 0.687 -11.606 -0.310 1.00 9.39 H new ATOM 0 HA THR A 14 2.962 -10.058 0.299 1.00 9.63 H new ATOM 0 HB THR A 14 2.601 -12.367 -1.630 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.529 -12.229 1.126 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.107 -12.603 -1.075 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.782 -10.970 -1.704 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.960 -11.230 0.048 1.00 11.66 H new ATOM 237 N LEU A 15 3.110 -8.670 -1.962 1.00 8.29 N ATOM 238 CA LEU A 15 3.286 -7.867 -3.191 1.00 9.03 C ATOM 239 C LEU A 15 4.665 -7.945 -3.589 1.00 8.59 C ATOM 240 O LEU A 15 5.555 -7.540 -2.813 1.00 7.79 O ATOM 241 CB LEU A 15 2.882 -6.410 -2.926 1.00 11.08 C ATOM 242 CG LEU A 15 1.407 -6.162 -2.537 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.134 -4.646 -2.479 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.400 -6.960 -3.409 1.00 15.27 C ATOM 0 H LEU A 15 3.582 -8.249 -1.161 1.00 8.29 H new ATOM 0 HA LEU A 15 2.652 -8.253 -3.989 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.515 -6.020 -2.129 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.101 -5.827 -3.821 1.00 11.08 H new ATOM 0 HG LEU A 15 1.241 -6.561 -1.536 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.093 -4.474 -2.205 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.786 -4.187 -1.736 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.330 -4.203 -3.456 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.617 -6.740 -3.084 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.517 -6.673 -4.454 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.593 -8.028 -3.302 1.00 15.27 H new ATOM 256 N GLU A 16 4.878 -8.311 -4.869 1.00 11.04 N ATOM 257 CA GLU A 16 6.181 -8.132 -5.575 1.00 11.50 C ATOM 258 C GLU A 16 6.497 -6.688 -5.977 1.00 10.13 C ATOM 259 O GLU A 16 5.851 -6.073 -6.882 1.00 9.83 O ATOM 260 CB GLU A 16 6.353 -9.120 -6.811 1.00 17.22 C ATOM 261 CG GLU A 16 6.093 -10.567 -6.347 1.00 23.33 C ATOM 262 CD GLU A 16 6.368 -11.529 -7.419 1.00 26.99 C ATOM 263 OE1 GLU A 16 5.415 -11.853 -8.196 1.00 28.86 O ATOM 264 OE2 GLU A 16 7.506 -12.059 -7.491 1.00 28.90 O ATOM 0 H GLU A 16 4.157 -8.740 -5.450 1.00 11.04 H new ATOM 0 HA GLU A 16 6.923 -8.400 -4.823 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.658 -8.850 -7.606 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.358 -9.033 -7.223 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.720 -10.792 -5.484 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.057 -10.667 -6.023 1.00 23.33 H new ATOM 271 N VAL A 17 7.457 -6.028 -5.331 1.00 8.99 N ATOM 272 CA VAL A 17 7.735 -4.580 -5.432 1.00 8.85 C ATOM 273 C VAL A 17 9.211 -4.238 -5.658 1.00 8.04 C ATOM 274 O VAL A 17 10.097 -5.067 -5.530 1.00 8.99 O ATOM 275 CB VAL A 17 7.311 -3.813 -4.161 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.775 -3.739 -4.113 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.858 -4.394 -2.791 1.00 10.54 C ATOM 0 H VAL A 17 8.096 -6.501 -4.692 1.00 8.99 H new ATOM 0 HA VAL A 17 7.150 -4.277 -6.301 1.00 8.85 H new ATOM 0 HB VAL A 17 7.769 -2.828 -4.248 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.465 -3.199 -3.219 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.408 -3.218 -4.997 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.363 -4.748 -4.089 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.499 -3.779 -1.966 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.504 -5.417 -2.662 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.948 -4.386 -2.802 1.00 10.54 H new ATOM 287 N GLU A 18 9.593 -2.966 -5.941 1.00 7.29 N ATOM 288 CA GLU A 18 10.882 -2.361 -6.150 1.00 7.08 C ATOM 289 C GLU A 18 10.799 -0.991 -5.457 1.00 6.45 C ATOM 290 O GLU A 18 9.673 -0.538 -5.231 1.00 5.28 O ATOM 291 CB GLU A 18 11.214 -2.082 -7.622 1.00 10.28 C ATOM 292 CG GLU A 18 11.088 -3.400 -8.464 1.00 12.65 C ATOM 293 CD GLU A 18 11.671 -3.039 -9.854 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.763 -2.397 -9.873 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.055 -3.371 -10.876 1.00 18.17 O ATOM 0 H GLU A 18 8.869 -2.254 -6.036 1.00 7.29 H new ATOM 0 HA GLU A 18 11.646 -3.041 -5.772 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.539 -1.323 -8.017 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.225 -1.684 -7.705 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.642 -4.218 -8.003 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.050 -3.722 -8.542 1.00 12.65 H new ATOM 302 N PRO A 19 11.937 -0.286 -5.196 1.00 7.24 N ATOM 303 CA PRO A 19 12.015 1.014 -4.503 1.00 7.07 C ATOM 304 C PRO A 19 11.390 2.146 -5.312 1.00 6.65 C ATOM 305 O PRO A 19 10.977 3.104 -4.650 1.00 6.37 O ATOM 306 CB PRO A 19 13.538 1.234 -4.157 1.00 7.61 C ATOM 307 CG PRO A 19 14.137 -0.173 -4.058 1.00 8.16 C ATOM 308 CD PRO A 19 13.232 -1.026 -4.981 1.00 7.49 C ATOM 0 HA PRO A 19 11.425 1.014 -3.587 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.036 1.820 -4.929 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.654 1.778 -3.219 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.175 -0.190 -4.389 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.124 -0.542 -3.033 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.727 -1.208 -5.935 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.042 -2.000 -4.530 1.00 7.49 H new ATOM 316 N SER A 20 11.338 2.024 -6.655 1.00 6.80 N ATOM 317 CA SER A 20 10.968 2.986 -7.643 1.00 6.28 C ATOM 318 C SER A 20 9.635 2.767 -8.098 1.00 8.45 C ATOM 319 O SER A 20 9.196 3.255 -9.159 1.00 7.26 O ATOM 320 CB SER A 20 11.913 2.912 -8.938 1.00 8.57 C ATOM 321 OG SER A 20 12.003 1.615 -9.602 1.00 11.13 O ATOM 0 H SER A 20 11.588 1.138 -7.094 1.00 6.80 H new ATOM 0 HA SER A 20 11.065 3.958 -7.160 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.557 3.643 -9.663 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.918 3.217 -8.646 1.00 8.57 H new ATOM 0 HG SER A 20 12.601 1.684 -10.375 1.00 11.13 H new ATOM 327 N ASP A 21 8.784 2.066 -7.317 1.00 7.50 N ATOM 328 CA ASP A 21 7.338 2.052 -7.471 1.00 7.70 C ATOM 329 C ASP A 21 6.680 3.112 -6.678 1.00 7.08 C ATOM 330 O ASP A 21 6.952 3.299 -5.494 1.00 8.11 O ATOM 331 CB ASP A 21 6.619 0.671 -7.200 1.00 11.00 C ATOM 332 CG ASP A 21 7.253 -0.561 -7.909 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.512 -0.375 -9.097 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.350 -1.630 -7.264 1.00 18.03 O ATOM 0 H ASP A 21 9.107 1.483 -6.545 1.00 7.50 H new ATOM 0 HA ASP A 21 7.215 2.245 -8.537 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.614 0.488 -6.126 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.579 0.754 -7.514 1.00 11.00 H new ATOM 339 N THR A 22 5.778 3.859 -7.329 1.00 5.37 N ATOM 340 CA THR A 22 4.839 4.735 -6.587 1.00 6.01 C ATOM 341 C THR A 22 3.810 4.055 -5.676 1.00 8.01 C ATOM 342 O THR A 22 3.389 2.899 -5.892 1.00 8.11 O ATOM 343 CB THR A 22 4.176 5.769 -7.488 1.00 8.92 C ATOM 344 OG1 THR A 22 3.395 5.189 -8.520 1.00 10.22 O ATOM 345 CG2 THR A 22 5.151 6.705 -8.248 1.00 9.65 C ATOM 0 H THR A 22 5.673 3.881 -8.343 1.00 5.37 H new ATOM 0 HA THR A 22 5.506 5.236 -5.885 1.00 6.01 H new ATOM 0 HB THR A 22 3.583 6.328 -6.764 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.993 5.898 -9.064 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.581 7.403 -8.861 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.755 7.261 -7.531 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.803 6.110 -8.887 1.00 9.65 H new ATOM 353 N ILE A 23 3.410 4.662 -4.564 1.00 8.32 N ATOM 354 CA ILE A 23 2.323 4.177 -3.667 1.00 9.92 C ATOM 355 C ILE A 23 1.045 3.943 -4.425 1.00 10.01 C ATOM 356 O ILE A 23 0.418 2.914 -4.182 1.00 8.71 O ATOM 357 CB ILE A 23 2.290 5.216 -2.546 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.589 5.324 -1.794 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.141 4.941 -1.534 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.236 4.019 -1.354 1.00 12.30 C ATOM 0 H ILE A 23 3.833 5.530 -4.237 1.00 8.32 H new ATOM 0 HA ILE A 23 2.488 3.190 -3.234 1.00 9.92 H new ATOM 0 HB ILE A 23 2.113 6.166 -3.051 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.301 5.862 -2.420 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.419 5.935 -0.908 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.153 5.702 -0.754 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.183 4.970 -2.054 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.280 3.958 -1.084 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.164 4.234 -0.824 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.556 3.481 -0.693 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.452 3.407 -2.229 1.00 12.30 H new ATOM 372 N GLU A 24 0.706 4.804 -5.416 1.00 9.54 N ATOM 373 CA GLU A 24 -0.356 4.531 -6.358 1.00 11.81 C ATOM 374 C GLU A 24 -0.255 3.217 -7.093 1.00 11.14 C ATOM 375 O GLU A 24 -1.245 2.531 -7.235 1.00 10.62 O ATOM 376 CB GLU A 24 -0.345 5.570 -7.563 1.00 19.24 C ATOM 377 CG GLU A 24 -1.495 5.421 -8.638 1.00 27.76 C ATOM 378 CD GLU A 24 -1.390 6.533 -9.604 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.748 7.600 -9.301 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.032 6.449 -10.687 1.00 36.51 O ATOM 0 H GLU A 24 1.172 5.699 -5.567 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.235 4.562 -5.714 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.397 6.576 -7.146 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.613 5.487 -8.076 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.409 4.464 -9.153 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.470 5.434 -8.152 1.00 27.76 H new ATOM 387 N ASN A 25 0.970 2.764 -7.482 1.00 9.43 N ATOM 388 CA ASN A 25 1.192 1.480 -8.160 1.00 10.96 C ATOM 389 C ASN A 25 0.967 0.349 -7.180 1.00 9.68 C ATOM 390 O ASN A 25 0.439 -0.672 -7.505 1.00 9.33 O ATOM 391 CB ASN A 25 2.609 1.390 -8.862 1.00 16.78 C ATOM 392 CG ASN A 25 2.609 0.405 -9.969 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.525 -0.822 -9.856 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.838 0.955 -11.174 1.00 24.70 N ATOM 0 H ASN A 25 1.829 3.292 -7.327 1.00 9.43 H new ATOM 0 HA ASN A 25 0.468 1.395 -8.970 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.888 2.371 -9.247 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.363 1.111 -8.126 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.942 0.359 -11.995 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.907 1.968 -11.267 1.00 24.70 H new ATOM 401 N VAL A 26 1.326 0.494 -5.916 1.00 6.52 N ATOM 402 CA VAL A 26 1.156 -0.528 -4.834 1.00 5.53 C ATOM 403 C VAL A 26 -0.326 -0.804 -4.656 1.00 4.42 C ATOM 404 O VAL A 26 -0.791 -1.919 -4.390 1.00 3.40 O ATOM 405 CB VAL A 26 1.871 -0.092 -3.524 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.628 -1.290 -2.568 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.390 0.100 -3.786 1.00 8.12 C ATOM 0 H VAL A 26 1.763 1.351 -5.576 1.00 6.52 H new ATOM 0 HA VAL A 26 1.639 -1.463 -5.118 1.00 5.53 H new ATOM 0 HB VAL A 26 1.504 0.852 -3.122 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.095 -1.087 -1.604 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.556 -1.433 -2.429 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.062 -2.193 -2.998 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.883 0.405 -2.863 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.821 -0.839 -4.134 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.534 0.869 -4.545 1.00 8.12 H new ATOM 417 N LYS A 27 -1.186 0.273 -4.766 1.00 2.64 N ATOM 418 CA LYS A 27 -2.640 0.136 -4.771 1.00 4.14 C ATOM 419 C LYS A 27 -3.140 -0.666 -5.980 1.00 5.58 C ATOM 420 O LYS A 27 -4.105 -1.423 -5.863 1.00 4.11 O ATOM 421 CB LYS A 27 -3.380 1.449 -4.615 1.00 3.97 C ATOM 422 CG LYS A 27 -3.043 2.201 -3.271 1.00 7.45 C ATOM 423 CD LYS A 27 -3.676 3.560 -3.182 1.00 9.02 C ATOM 424 CE LYS A 27 -2.866 4.442 -2.163 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.519 5.748 -1.827 1.00 15.47 N ATOM 0 H LYS A 27 -0.865 1.237 -4.851 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.878 -0.439 -3.876 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.136 2.097 -5.457 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.453 1.260 -4.658 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.377 1.595 -2.429 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.962 2.304 -3.180 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.687 4.034 -4.163 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.713 3.471 -2.860 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.720 3.874 -1.244 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.877 4.639 -2.576 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.084 6.143 -0.969 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.393 6.413 -2.617 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.534 5.596 -1.661 1.00 15.47 H new ATOM 439 N ALA A 28 -2.493 -0.541 -7.185 1.00 6.61 N ATOM 440 CA ALA A 28 -2.911 -1.225 -8.339 1.00 7.74 C ATOM 441 C ALA A 28 -2.615 -2.691 -8.141 1.00 9.17 C ATOM 442 O ALA A 28 -3.367 -3.541 -8.561 1.00 11.45 O ATOM 443 CB ALA A 28 -2.084 -0.750 -9.576 1.00 7.68 C ATOM 0 H ALA A 28 -1.674 0.050 -7.326 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.972 -1.038 -8.505 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.417 -1.287 -10.464 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.231 0.320 -9.723 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.026 -0.951 -9.406 1.00 7.68 H new ATOM 449 N LYS A 29 -1.420 -3.050 -7.574 1.00 8.96 N ATOM 450 CA LYS A 29 -1.215 -4.452 -7.224 1.00 7.90 C ATOM 451 C LYS A 29 -2.198 -5.055 -6.210 1.00 6.92 C ATOM 452 O LYS A 29 -2.536 -6.261 -6.328 1.00 6.87 O ATOM 453 CB LYS A 29 0.179 -4.629 -6.588 1.00 10.28 C ATOM 454 CG LYS A 29 1.359 -4.357 -7.452 1.00 14.94 C ATOM 455 CD LYS A 29 2.709 -4.389 -6.703 1.00 19.69 C ATOM 456 CE LYS A 29 3.850 -3.754 -7.391 1.00 22.63 C ATOM 457 NZ LYS A 29 4.272 -4.537 -8.630 1.00 24.98 N ATOM 0 H LYS A 29 -0.645 -2.419 -7.369 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.355 -4.969 -8.173 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.239 -3.975 -5.718 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.256 -5.653 -6.223 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.384 -5.092 -8.256 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.237 -3.379 -7.918 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.577 -3.902 -5.737 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.965 -5.429 -6.503 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.581 -2.737 -7.678 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.693 -3.679 -6.704 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.716 -3.892 -9.314 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.952 -5.276 -8.359 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.436 -4.978 -9.063 1.00 24.98 H new ATOM 471 N ILE A 30 -2.621 -4.293 -5.195 1.00 4.57 N ATOM 472 CA ILE A 30 -3.698 -4.728 -4.306 1.00 5.58 C ATOM 473 C ILE A 30 -5.042 -4.920 -4.985 1.00 7.26 C ATOM 474 O ILE A 30 -5.862 -5.831 -4.712 1.00 9.46 O ATOM 475 CB ILE A 30 -3.863 -3.757 -3.121 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.651 -3.813 -2.160 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.190 -4.019 -2.341 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.472 -5.188 -1.453 1.00 2.00 C ATOM 0 H ILE A 30 -2.234 -3.376 -4.971 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.384 -5.711 -3.955 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.911 -2.753 -3.544 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.745 -3.582 -2.720 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.764 -3.038 -1.402 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.270 -3.315 -1.513 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.039 -3.888 -3.012 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.189 -5.037 -1.952 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.603 -5.149 -0.796 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.361 -5.413 -0.865 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.326 -5.966 -2.202 1.00 2.00 H new ATOM 490 N GLN A 31 -5.431 -3.998 -5.902 1.00 7.06 N ATOM 491 CA GLN A 31 -6.605 -4.202 -6.732 1.00 8.67 C ATOM 492 C GLN A 31 -6.575 -5.507 -7.570 1.00 10.90 C ATOM 493 O GLN A 31 -7.607 -6.189 -7.774 1.00 9.63 O ATOM 494 CB GLN A 31 -6.759 -2.959 -7.635 1.00 9.12 C ATOM 495 CG GLN A 31 -8.103 -2.950 -8.415 1.00 10.76 C ATOM 496 CD GLN A 31 -8.239 -1.831 -9.462 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.334 -1.250 -9.518 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.113 -1.500 -10.137 1.00 14.76 N ATOM 0 H GLN A 31 -4.942 -3.119 -6.071 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.467 -4.325 -6.077 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.692 -2.059 -7.023 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.932 -2.925 -8.344 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.222 -3.911 -8.915 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.920 -2.859 -7.700 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.264 -2.052 -10.014 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.114 -0.699 -10.769 1.00 14.76 H new ATOM 507 N ASP A 32 -5.389 -5.892 -8.110 1.00 10.93 N ATOM 508 CA ASP A 32 -5.352 -7.103 -8.896 1.00 14.01 C ATOM 509 C ASP A 32 -5.453 -8.384 -7.958 1.00 14.04 C ATOM 510 O ASP A 32 -5.971 -9.378 -8.419 1.00 13.39 O ATOM 511 CB ASP A 32 -4.051 -6.995 -9.711 1.00 18.01 C ATOM 512 CG ASP A 32 -4.077 -8.111 -10.740 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.940 -8.069 -11.675 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.291 -9.078 -10.640 1.00 26.29 O ATOM 0 H ASP A 32 -4.503 -5.397 -8.011 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.199 -7.219 -9.573 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.981 -6.023 -10.199 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.180 -7.089 -9.062 1.00 18.01 H new ATOM 519 N LYS A 33 -4.856 -8.390 -6.769 1.00 14.22 N ATOM 520 CA LYS A 33 -4.962 -9.436 -5.838 1.00 14.00 C ATOM 521 C LYS A 33 -6.408 -9.707 -5.294 1.00 12.37 C ATOM 522 O LYS A 33 -6.989 -10.832 -5.297 1.00 12.17 O ATOM 523 CB LYS A 33 -4.130 -9.105 -4.592 1.00 18.62 C ATOM 524 CG LYS A 33 -2.602 -9.135 -4.752 1.00 24.00 C ATOM 525 CD LYS A 33 -2.022 -10.591 -4.764 1.00 27.61 C ATOM 526 CE LYS A 33 -0.546 -10.567 -5.213 1.00 27.64 C ATOM 527 NZ LYS A 33 0.218 -11.796 -4.823 1.00 30.06 N ATOM 0 H LYS A 33 -4.269 -7.622 -6.445 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.623 -10.313 -6.390 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.416 -8.112 -4.246 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.403 -9.807 -3.805 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.328 -8.632 -5.679 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.145 -8.573 -3.938 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.101 -11.031 -3.770 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.606 -11.218 -5.438 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.506 -10.452 -6.296 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.058 -9.693 -4.782 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.882 -11.563 -4.057 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.445 -12.528 -4.496 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.747 -12.151 -5.645 1.00 30.06 H new ATOM 541 N GLU A 34 -7.101 -8.614 -4.803 1.00 10.11 N ATOM 542 CA GLU A 34 -8.309 -8.773 -3.956 1.00 10.07 C ATOM 543 C GLU A 34 -9.386 -7.784 -4.280 1.00 9.32 C ATOM 544 O GLU A 34 -10.278 -7.598 -3.494 1.00 11.61 O ATOM 545 CB GLU A 34 -8.018 -8.799 -2.423 1.00 14.77 C ATOM 546 CG GLU A 34 -7.113 -9.910 -1.876 1.00 18.75 C ATOM 547 CD GLU A 34 -7.734 -11.280 -2.042 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.960 -11.491 -2.262 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.985 -12.218 -1.744 1.00 25.19 O ATOM 0 H GLU A 34 -6.838 -7.645 -4.984 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.681 -9.765 -4.214 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.571 -7.842 -2.153 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.974 -8.862 -1.904 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.153 -9.882 -2.391 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.913 -9.728 -0.820 1.00 18.75 H new ATOM 556 N GLY A 35 -9.314 -7.090 -5.472 1.00 7.22 N ATOM 557 CA GLY A 35 -10.453 -6.367 -6.041 1.00 6.29 C ATOM 558 C GLY A 35 -10.947 -5.097 -5.405 1.00 6.93 C ATOM 559 O GLY A 35 -12.141 -4.767 -5.270 1.00 7.41 O ATOM 0 H GLY A 35 -8.466 -7.033 -6.036 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.200 -6.132 -7.075 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.293 -7.061 -6.068 1.00 6.29 H new ATOM 563 N ILE A 36 -10.015 -4.313 -4.936 1.00 5.86 N ATOM 564 CA ILE A 36 -10.369 -3.129 -4.168 1.00 6.07 C ATOM 565 C ILE A 36 -10.129 -1.918 -4.993 1.00 6.36 C ATOM 566 O ILE A 36 -8.948 -1.717 -5.373 1.00 6.18 O ATOM 567 CB ILE A 36 -9.616 -2.905 -2.827 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.702 -4.143 -1.910 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.147 -1.725 -2.061 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.682 -4.100 -0.770 1.00 9.49 C ATOM 0 H ILE A 36 -9.014 -4.461 -5.064 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.414 -3.300 -3.909 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.579 -2.717 -3.107 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.706 -4.213 -1.492 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.541 -5.043 -2.504 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.587 -1.612 -1.133 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.039 -0.822 -2.662 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.201 -1.884 -1.832 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.785 -4.994 -0.155 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.675 -4.059 -1.184 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.858 -3.216 -0.157 1.00 9.49 H new ATOM 582 N PRO A 37 -11.049 -1.005 -5.378 1.00 8.65 N ATOM 583 CA PRO A 37 -10.731 0.169 -6.188 1.00 9.18 C ATOM 584 C PRO A 37 -9.646 1.097 -5.574 1.00 9.85 C ATOM 585 O PRO A 37 -9.726 1.322 -4.341 1.00 8.51 O ATOM 586 CB PRO A 37 -12.060 0.937 -6.155 1.00 11.42 C ATOM 587 CG PRO A 37 -13.118 -0.097 -5.944 1.00 9.27 C ATOM 588 CD PRO A 37 -12.478 -1.094 -5.071 1.00 8.33 C ATOM 0 HA PRO A 37 -10.344 -0.126 -7.163 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.067 1.674 -5.352 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.222 1.479 -7.087 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -14.005 0.330 -5.477 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.436 -0.540 -6.888 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.670 -0.879 -4.020 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.862 -2.095 -5.267 1.00 8.33 H new ATOM 596 N PRO A 38 -8.607 1.592 -6.244 1.00 8.71 N ATOM 597 CA PRO A 38 -7.610 2.478 -5.680 1.00 9.08 C ATOM 598 C PRO A 38 -8.093 3.710 -4.969 1.00 9.28 C ATOM 599 O PRO A 38 -7.458 4.150 -4.011 1.00 6.50 O ATOM 600 CB PRO A 38 -6.644 2.767 -6.931 1.00 10.31 C ATOM 601 CG PRO A 38 -6.678 1.411 -7.642 1.00 10.81 C ATOM 602 CD PRO A 38 -8.151 1.058 -7.507 1.00 12.00 C ATOM 0 HA PRO A 38 -7.112 2.005 -4.834 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -7.016 3.574 -7.562 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.637 3.045 -6.620 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.363 1.482 -8.683 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.031 0.676 -7.163 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.724 1.480 -8.332 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.292 -0.022 -7.541 1.00 12.00 H new ATOM 610 N ASP A 39 -9.288 4.198 -5.352 1.00 11.20 N ATOM 611 CA ASP A 39 -9.980 5.328 -4.787 1.00 14.96 C ATOM 612 C ASP A 39 -10.524 5.003 -3.382 1.00 13.99 C ATOM 613 O ASP A 39 -10.877 5.897 -2.633 1.00 13.75 O ATOM 614 CB ASP A 39 -11.200 5.690 -5.685 1.00 24.16 C ATOM 615 CG ASP A 39 -10.776 6.079 -7.079 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.402 5.116 -7.858 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.945 7.277 -7.447 1.00 35.55 O ATOM 0 H ASP A 39 -9.814 3.772 -6.115 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.271 6.153 -4.725 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.879 4.838 -5.736 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.754 6.512 -5.231 1.00 24.16 H new ATOM 622 N GLN A 40 -10.407 3.687 -2.991 1.00 11.60 N ATOM 623 CA GLN A 40 -10.906 3.202 -1.721 1.00 10.76 C ATOM 624 C GLN A 40 -9.755 2.657 -0.852 1.00 8.01 C ATOM 625 O GLN A 40 -9.965 2.199 0.253 1.00 8.96 O ATOM 626 CB GLN A 40 -12.033 2.154 -1.964 1.00 11.14 C ATOM 627 CG GLN A 40 -13.350 2.787 -2.510 1.00 14.85 C ATOM 628 CD GLN A 40 -14.515 1.801 -2.540 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.741 1.114 -1.560 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.302 1.698 -3.638 1.00 18.16 N ATOM 0 H GLN A 40 -9.965 2.968 -3.563 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.345 4.027 -1.161 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.677 1.404 -2.671 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.246 1.635 -1.029 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.620 3.642 -1.890 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.175 3.166 -3.517 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.111 2.274 -4.458 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.085 1.044 -3.645 1.00 18.16 H new ATOM 639 N GLN A 41 -8.515 2.737 -1.340 1.00 6.52 N ATOM 640 CA GLN A 41 -7.358 2.295 -0.629 1.00 3.87 C ATOM 641 C GLN A 41 -6.606 3.478 -0.072 1.00 4.79 C ATOM 642 O GLN A 41 -6.252 4.442 -0.760 1.00 6.34 O ATOM 643 CB GLN A 41 -6.387 1.474 -1.516 1.00 4.20 C ATOM 644 CG GLN A 41 -7.094 0.165 -2.054 1.00 3.20 C ATOM 645 CD GLN A 41 -6.065 -0.491 -2.992 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.895 -0.607 -2.578 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.409 -0.801 -4.242 1.00 7.13 N ATOM 0 H GLN A 41 -8.304 3.122 -2.261 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.718 1.650 0.172 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.050 2.083 -2.355 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.501 1.205 -0.941 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.363 -0.503 -1.235 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.015 0.405 -2.585 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.377 -0.693 -4.546 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.705 -1.146 -4.894 1.00 7.13 H new ATOM 656 N ARG A 42 -6.167 3.365 1.202 1.00 5.73 N ATOM 657 CA ARG A 42 -5.150 4.198 1.799 1.00 6.97 C ATOM 658 C ARG A 42 -4.171 3.366 2.563 1.00 7.15 C ATOM 659 O ARG A 42 -4.588 2.407 3.286 1.00 7.33 O ATOM 660 CB ARG A 42 -5.773 5.387 2.615 1.00 13.23 C ATOM 661 CG ARG A 42 -4.726 6.276 3.337 1.00 21.27 C ATOM 662 CD ARG A 42 -5.384 7.200 4.340 1.00 26.14 C ATOM 663 NE ARG A 42 -6.320 8.173 3.621 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.442 8.730 4.122 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.854 8.483 5.392 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.135 9.650 3.388 1.00 36.39 N ATOM 0 H ARG A 42 -6.535 2.664 1.846 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.578 4.681 1.007 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.359 6.010 1.939 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.464 4.983 3.355 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -3.998 5.644 3.845 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.178 6.865 2.602 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -5.944 6.617 5.071 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.623 7.754 4.890 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.070 8.427 2.665 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.311 7.863 5.993 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.706 8.918 5.745 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.804 9.916 2.461 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.983 10.071 3.767 1.00 36.39 H new ATOM 680 N LEU A 43 -2.811 3.590 2.420 1.00 4.65 N ATOM 681 CA LEU A 43 -1.807 2.751 2.951 1.00 3.51 C ATOM 682 C LEU A 43 -1.011 3.397 4.052 1.00 5.56 C ATOM 683 O LEU A 43 -0.706 4.599 4.014 1.00 4.19 O ATOM 684 CB LEU A 43 -0.828 2.209 1.890 1.00 3.74 C ATOM 685 CG LEU A 43 -1.391 1.321 0.742 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.388 1.090 -0.402 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.753 -0.019 1.410 1.00 6.41 C ATOM 0 H LEU A 43 -2.437 4.391 1.912 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.371 1.915 3.364 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.329 3.063 1.433 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.063 1.633 2.410 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.243 1.813 0.274 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.847 0.463 -1.167 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.107 2.048 -0.839 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.501 0.594 -0.012 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.158 -0.701 0.662 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.859 -0.457 1.854 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.498 0.151 2.187 1.00 6.41 H new ATOM 699 N ILE A 44 -0.711 2.584 5.083 1.00 4.58 N ATOM 700 CA ILE A 44 -0.181 2.930 6.381 1.00 5.55 C ATOM 701 C ILE A 44 1.100 2.197 6.439 1.00 5.46 C ATOM 702 O ILE A 44 1.257 1.013 6.184 1.00 6.04 O ATOM 703 CB ILE A 44 -1.030 2.472 7.571 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.477 3.050 7.388 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.406 2.928 8.963 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.624 4.540 6.997 1.00 13.90 C ATOM 0 H ILE A 44 -0.853 1.577 5.002 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.124 4.015 6.468 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.057 1.383 7.593 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.980 2.454 6.626 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.018 2.896 8.322 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.042 2.581 9.778 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.590 2.500 9.073 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.339 4.016 8.993 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.681 4.790 6.908 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.167 5.164 7.764 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.128 4.716 6.043 1.00 13.90 H new ATOM 718 N PHE A 45 2.183 2.875 6.886 1.00 6.75 N ATOM 719 CA PHE A 45 3.439 2.282 7.205 1.00 4.70 C ATOM 720 C PHE A 45 4.064 2.908 8.442 1.00 6.34 C ATOM 721 O PHE A 45 4.351 4.087 8.432 1.00 5.45 O ATOM 722 CB PHE A 45 4.430 2.315 6.057 1.00 5.51 C ATOM 723 CG PHE A 45 5.736 1.554 6.192 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.795 0.340 6.977 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.981 1.994 5.677 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.917 -0.440 7.074 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.144 1.275 5.897 1.00 6.64 C ATOM 728 CZ PHE A 45 8.113 0.003 6.569 1.00 6.84 C ATOM 0 H PHE A 45 2.173 3.885 7.029 1.00 6.75 H new ATOM 0 HA PHE A 45 3.214 1.236 7.411 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.920 1.939 5.170 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.676 3.359 5.864 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.909 0.033 7.514 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.024 2.907 5.102 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.860 -1.408 7.550 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.089 1.675 5.559 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.010 -0.589 6.673 1.00 6.84 H new ATOM 738 N ALA A 46 4.214 2.125 9.538 1.00 6.53 N ATOM 739 CA ALA A 46 4.767 2.550 10.816 1.00 7.15 C ATOM 740 C ALA A 46 4.029 3.779 11.381 1.00 9.00 C ATOM 741 O ALA A 46 4.578 4.832 11.725 1.00 11.15 O ATOM 742 CB ALA A 46 6.272 2.698 10.881 1.00 8.99 C ATOM 0 H ALA A 46 3.937 1.143 9.540 1.00 6.53 H new ATOM 0 HA ALA A 46 4.577 1.702 11.474 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.563 3.019 11.881 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.742 1.741 10.656 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.596 3.442 10.153 1.00 8.99 H new ATOM 748 N GLY A 47 2.677 3.626 11.385 1.00 9.35 N ATOM 749 CA GLY A 47 1.722 4.592 11.921 1.00 11.68 C ATOM 750 C GLY A 47 1.458 5.796 11.091 1.00 11.14 C ATOM 751 O GLY A 47 0.685 6.606 11.491 1.00 13.93 O ATOM 0 H GLY A 47 2.224 2.797 11.000 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.775 4.079 12.088 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.082 4.922 12.896 1.00 11.68 H new ATOM 755 N LYS A 48 2.132 5.912 9.946 1.00 10.47 N ATOM 756 CA LYS A 48 2.108 7.106 9.094 1.00 8.82 C ATOM 757 C LYS A 48 1.506 6.785 7.740 1.00 7.68 C ATOM 758 O LYS A 48 1.693 5.738 7.198 1.00 6.47 O ATOM 759 CB LYS A 48 3.478 7.752 9.145 1.00 9.74 C ATOM 760 CG LYS A 48 3.628 9.057 8.450 1.00 14.14 C ATOM 761 CD LYS A 48 5.085 9.540 8.507 1.00 16.32 C ATOM 762 CE LYS A 48 5.928 8.991 7.331 1.00 20.04 C ATOM 763 NZ LYS A 48 7.263 9.520 7.458 1.00 23.92 N ATOM 0 H LYS A 48 2.721 5.166 9.576 1.00 10.47 H new ATOM 0 HA LYS A 48 1.431 7.881 9.454 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.750 7.891 10.191 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.199 7.055 8.718 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.313 8.959 7.411 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.976 9.798 8.913 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.106 10.630 8.489 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.533 9.228 9.450 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.946 7.901 7.350 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.490 9.286 6.377 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.852 9.166 6.678 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.230 10.559 7.423 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.671 9.218 8.365 1.00 23.92 H new ATOM 777 N GLN A 49 0.732 7.725 7.128 1.00 8.89 N ATOM 778 CA GLN A 49 0.049 7.583 5.870 1.00 7.18 C ATOM 779 C GLN A 49 0.957 7.866 4.737 1.00 8.23 C ATOM 780 O GLN A 49 1.821 8.745 4.871 1.00 9.70 O ATOM 781 CB GLN A 49 -1.120 8.624 5.766 1.00 11.67 C ATOM 782 CG GLN A 49 -2.149 8.569 6.913 1.00 15.82 C ATOM 783 CD GLN A 49 -3.223 9.637 6.675 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.167 10.473 5.753 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.226 9.556 7.545 1.00 20.67 N ATOM 0 H GLN A 49 0.578 8.642 7.547 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.320 6.558 5.825 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.692 9.626 5.731 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.642 8.467 4.822 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.606 7.581 6.961 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.655 8.739 7.870 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.210 8.846 8.278 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.011 10.203 7.480 1.00 20.67 H new ATOM 794 N LEU A 50 0.804 7.176 3.566 1.00 6.51 N ATOM 795 CA LEU A 50 1.812 7.294 2.494 1.00 7.41 C ATOM 796 C LEU A 50 1.109 7.862 1.283 1.00 8.27 C ATOM 797 O LEU A 50 0.007 7.368 0.999 1.00 8.34 O ATOM 798 CB LEU A 50 2.392 5.959 1.961 1.00 7.13 C ATOM 799 CG LEU A 50 2.871 5.123 3.089 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.538 3.872 2.458 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.852 5.828 3.984 1.00 9.11 C ATOM 0 H LEU A 50 0.020 6.558 3.355 1.00 6.51 H new ATOM 0 HA LEU A 50 2.618 7.883 2.931 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.629 5.421 1.398 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.213 6.160 1.273 1.00 7.13 H new ATOM 0 HG LEU A 50 2.024 4.871 3.727 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.910 3.220 3.249 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.805 3.333 1.858 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.368 4.183 1.824 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.159 5.157 4.786 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.726 6.124 3.404 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.383 6.714 4.411 1.00 9.11 H new ATOM 813 N GLU A 51 1.664 8.855 0.582 1.00 9.43 N ATOM 814 CA GLU A 51 0.957 9.552 -0.481 1.00 11.90 C ATOM 815 C GLU A 51 1.187 8.946 -1.887 1.00 11.49 C ATOM 816 O GLU A 51 2.246 8.439 -2.231 1.00 9.88 O ATOM 817 CB GLU A 51 1.340 10.995 -0.512 1.00 16.56 C ATOM 818 CG GLU A 51 0.898 11.746 0.805 1.00 26.06 C ATOM 819 CD GLU A 51 1.461 13.130 0.804 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.244 13.955 -0.152 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.074 13.504 1.859 1.00 33.44 O ATOM 0 H GLU A 51 2.613 9.193 0.739 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.101 9.438 -0.246 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.419 11.082 -0.636 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.880 11.475 -1.376 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.190 11.785 0.866 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.247 11.201 1.682 1.00 26.06 H new ATOM 828 N ASP A 52 0.152 9.002 -2.724 1.00 12.71 N ATOM 829 CA ASP A 52 0.058 8.487 -4.100 1.00 16.56 C ATOM 830 C ASP A 52 1.129 8.602 -5.072 1.00 15.83 C ATOM 831 O ASP A 52 1.659 7.640 -5.638 1.00 17.21 O ATOM 832 CB ASP A 52 -1.253 9.058 -4.695 1.00 21.05 C ATOM 833 CG ASP A 52 -2.518 8.768 -3.872 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.725 7.654 -3.455 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.335 9.682 -3.678 1.00 25.82 O ATOM 0 H ASP A 52 -0.720 9.446 -2.437 1.00 12.71 H new ATOM 0 HA ASP A 52 0.118 7.411 -3.939 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.146 10.138 -4.802 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.388 8.650 -5.697 1.00 21.05 H new ATOM 840 N GLY A 53 1.587 9.766 -5.339 1.00 15.00 N ATOM 841 CA GLY A 53 2.665 10.032 -6.316 1.00 11.77 C ATOM 842 C GLY A 53 4.114 9.904 -5.788 1.00 11.10 C ATOM 843 O GLY A 53 5.064 9.990 -6.547 1.00 11.25 O ATOM 0 H GLY A 53 1.236 10.611 -4.889 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.544 9.346 -7.154 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.531 11.040 -6.708 1.00 11.77 H new ATOM 847 N ARG A 54 4.190 9.537 -4.510 1.00 8.53 N ATOM 848 CA ARG A 54 5.360 9.337 -3.753 1.00 9.05 C ATOM 849 C ARG A 54 5.662 7.823 -3.898 1.00 8.96 C ATOM 850 O ARG A 54 4.880 7.089 -4.462 1.00 11.60 O ATOM 851 CB ARG A 54 5.137 9.705 -2.246 1.00 7.97 C ATOM 852 CG ARG A 54 4.803 11.160 -2.003 1.00 9.62 C ATOM 853 CD ARG A 54 5.964 12.122 -2.420 1.00 12.20 C ATOM 854 NE ARG A 54 5.606 13.454 -1.934 1.00 18.23 N ATOM 855 CZ ARG A 54 6.560 14.330 -1.641 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.802 14.240 -2.000 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.123 15.350 -0.911 1.00 23.38 N ATOM 0 H ARG A 54 3.349 9.365 -3.960 1.00 8.53 H new ATOM 0 HA ARG A 54 6.179 9.967 -4.100 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.331 9.088 -1.849 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.037 9.453 -1.685 1.00 7.97 H new ATOM 0 HG2 ARG A 54 3.903 11.420 -2.560 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.577 11.306 -0.947 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.910 11.795 -1.989 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.092 12.127 -3.502 1.00 12.20 H new ATOM 0 HE ARG A 54 4.625 13.710 -1.820 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.116 13.444 -2.556 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.466 14.965 -1.727 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.142 15.397 -0.636 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.769 16.086 -0.625 1.00 23.38 H new ATOM 871 N THR A 55 6.883 7.387 -3.429 1.00 9.05 N ATOM 872 CA THR A 55 7.473 6.083 -3.814 1.00 9.03 C ATOM 873 C THR A 55 8.011 5.286 -2.619 1.00 8.15 C ATOM 874 O THR A 55 8.127 5.813 -1.540 1.00 5.91 O ATOM 875 CB THR A 55 8.674 6.120 -4.756 1.00 11.15 C ATOM 876 OG1 THR A 55 9.806 6.857 -4.215 1.00 11.95 O ATOM 877 CG2 THR A 55 8.229 6.755 -6.180 1.00 11.71 C ATOM 0 H THR A 55 7.463 7.928 -2.788 1.00 9.05 H new ATOM 0 HA THR A 55 6.610 5.634 -4.306 1.00 9.03 H new ATOM 0 HB THR A 55 9.008 5.090 -4.886 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.481 7.625 -3.700 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.088 6.781 -6.851 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.442 6.143 -6.621 1.00 11.71 H new ATOM 0 HG23 THR A 55 7.858 7.768 -6.026 1.00 11.71 H new ATOM 885 N LEU A 56 8.365 3.953 -2.800 1.00 6.91 N ATOM 886 CA LEU A 56 8.915 3.114 -1.710 1.00 8.29 C ATOM 887 C LEU A 56 10.185 3.744 -1.159 1.00 8.05 C ATOM 888 O LEU A 56 10.451 3.650 0.018 1.00 10.17 O ATOM 889 CB LEU A 56 9.079 1.578 -2.148 1.00 6.60 C ATOM 890 CG LEU A 56 7.735 0.725 -2.018 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.813 1.048 -3.143 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.118 -0.786 -1.998 1.00 8.64 C ATOM 0 H LEU A 56 8.271 3.464 -3.690 1.00 6.91 H new ATOM 0 HA LEU A 56 8.197 3.084 -0.890 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.425 1.539 -3.181 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.853 1.116 -1.535 1.00 6.60 H new ATOM 0 HG LEU A 56 7.210 0.970 -1.095 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.900 0.461 -3.045 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.567 2.109 -3.118 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.297 0.810 -4.090 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.214 -1.389 -1.910 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.636 -1.042 -2.922 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.771 -0.985 -1.148 1.00 8.64 H new ATOM 904 N SER A 57 10.931 4.375 -2.013 1.00 8.92 N ATOM 905 CA SER A 57 12.151 5.113 -1.660 1.00 9.00 C ATOM 906 C SER A 57 11.926 6.292 -0.670 1.00 9.44 C ATOM 907 O SER A 57 12.755 6.624 0.152 1.00 10.91 O ATOM 908 CB SER A 57 12.795 5.600 -2.950 1.00 10.32 C ATOM 909 OG SER A 57 14.051 6.118 -2.664 1.00 13.59 O ATOM 0 H SER A 57 10.719 4.404 -3.010 1.00 8.92 H new ATOM 0 HA SER A 57 12.808 4.429 -1.123 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.880 4.778 -3.661 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.171 6.362 -3.417 1.00 10.32 H new ATOM 0 HG SER A 57 14.472 6.432 -3.492 1.00 13.59 H new ATOM 915 N ASP A 58 10.855 7.037 -0.773 1.00 9.11 N ATOM 916 CA ASP A 58 10.530 8.233 -0.014 1.00 7.91 C ATOM 917 C ASP A 58 10.419 7.823 1.489 1.00 9.12 C ATOM 918 O ASP A 58 10.919 8.474 2.411 1.00 8.61 O ATOM 919 CB ASP A 58 9.164 8.772 -0.531 1.00 8.41 C ATOM 920 CG ASP A 58 9.504 9.336 -1.878 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.286 10.296 -1.879 1.00 11.70 O ATOM 922 OD2 ASP A 58 8.942 9.000 -2.981 1.00 10.05 O ATOM 0 H ASP A 58 10.122 6.809 -1.445 1.00 9.11 H new ATOM 0 HA ASP A 58 11.289 9.007 -0.127 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.420 7.979 -0.603 1.00 8.41 H new ATOM 0 HB3 ASP A 58 8.755 9.534 0.133 1.00 8.41 H new ATOM 927 N TYR A 59 9.772 6.663 1.708 1.00 7.97 N ATOM 928 CA TYR A 59 9.374 6.184 3.033 1.00 8.45 C ATOM 929 C TYR A 59 10.247 5.044 3.528 1.00 10.98 C ATOM 930 O TYR A 59 9.836 4.355 4.479 1.00 12.95 O ATOM 931 CB TYR A 59 7.922 5.642 2.825 1.00 7.94 C ATOM 932 CG TYR A 59 7.095 6.876 2.386 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.975 7.969 3.228 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.426 6.847 1.215 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.210 9.069 2.851 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.597 7.832 0.833 1.00 6.52 C ATOM 937 CZ TYR A 59 5.409 8.989 1.677 1.00 6.76 C ATOM 938 OH TYR A 59 4.527 10.018 1.369 1.00 7.63 O ATOM 0 H TYR A 59 9.510 6.027 0.954 1.00 7.97 H new ATOM 0 HA TYR A 59 9.459 6.982 3.771 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.897 4.860 2.066 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.527 5.208 3.744 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.478 7.968 4.184 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.562 5.999 0.560 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.224 9.973 3.442 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.070 7.759 -0.107 1.00 6.52 H new ATOM 0 HH TYR A 59 4.878 10.865 1.716 1.00 7.63 H new ATOM 948 N ASN A 60 11.356 4.765 2.767 1.00 12.38 N ATOM 949 CA ASN A 60 12.329 3.689 2.869 1.00 13.94 C ATOM 950 C ASN A 60 11.669 2.434 3.192 1.00 14.16 C ATOM 951 O ASN A 60 11.880 1.784 4.200 1.00 14.26 O ATOM 952 CB ASN A 60 13.394 4.176 3.926 1.00 19.23 C ATOM 953 CG ASN A 60 13.955 5.458 3.527 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.454 6.516 3.928 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.116 5.483 2.841 1.00 24.09 N ATOM 0 H ASN A 60 11.591 5.376 1.985 1.00 12.38 H new ATOM 0 HA ASN A 60 12.840 3.477 1.930 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.927 4.266 4.907 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.189 3.436 4.018 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.579 6.373 2.654 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.531 4.612 2.509 1.00 24.09 H new ATOM 962 N ILE A 61 10.760 2.046 2.285 1.00 11.08 N ATOM 963 CA ILE A 61 10.051 0.810 2.383 1.00 11.78 C ATOM 964 C ILE A 61 10.923 -0.274 1.853 1.00 13.74 C ATOM 965 O ILE A 61 11.105 -0.471 0.614 1.00 14.60 O ATOM 966 CB ILE A 61 8.673 0.641 1.674 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.785 1.869 2.077 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.095 -0.731 2.059 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.375 1.871 1.597 1.00 11.42 C ATOM 0 H ILE A 61 10.511 2.601 1.466 1.00 11.08 H new ATOM 0 HA ILE A 61 9.812 0.775 3.446 1.00 11.78 H new ATOM 0 HB ILE A 61 8.739 0.642 0.586 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.772 1.935 3.165 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.270 2.773 1.708 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.129 -0.869 1.572 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.779 -1.517 1.738 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.967 -0.781 3.140 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.873 2.774 1.945 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.362 1.845 0.507 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.857 0.995 1.987 1.00 11.42 H new ATOM 981 N GLN A 62 11.618 -0.977 2.778 1.00 13.97 N ATOM 982 CA GLN A 62 12.458 -2.060 2.482 1.00 15.52 C ATOM 983 C GLN A 62 11.782 -3.417 2.353 1.00 13.94 C ATOM 984 O GLN A 62 10.585 -3.591 2.554 1.00 12.15 O ATOM 985 CB GLN A 62 13.449 -2.157 3.690 1.00 19.53 C ATOM 986 CG GLN A 62 14.147 -0.878 4.149 1.00 26.38 C ATOM 987 CD GLN A 62 15.084 -0.305 3.083 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.801 0.706 2.469 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.175 -1.006 2.865 1.00 32.71 N ATOM 0 H GLN A 62 11.577 -0.763 3.774 1.00 13.97 H new ATOM 0 HA GLN A 62 12.904 -1.863 1.507 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.900 -2.562 4.540 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.219 -2.884 3.433 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.396 -0.131 4.407 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.716 -1.084 5.055 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.359 -1.847 3.413 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.837 -0.709 2.148 1.00 32.71 H new ATOM 998 N LYS A 63 12.563 -4.443 1.965 1.00 11.73 N ATOM 999 CA LYS A 63 12.202 -5.819 1.941 1.00 11.97 C ATOM 1000 C LYS A 63 11.541 -6.356 3.174 1.00 10.41 C ATOM 1001 O LYS A 63 12.027 -6.203 4.289 1.00 9.59 O ATOM 1002 CB LYS A 63 13.464 -6.660 1.587 1.00 13.73 C ATOM 1003 CG LYS A 63 13.143 -8.122 1.407 1.00 16.98 C ATOM 1004 CD LYS A 63 14.217 -9.007 0.828 1.00 20.19 C ATOM 1005 CE LYS A 63 14.227 -10.431 1.413 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.290 -11.164 0.759 1.00 25.97 N ATOM 0 H LYS A 63 13.519 -4.292 1.645 1.00 11.73 H new ATOM 0 HA LYS A 63 11.427 -5.905 1.179 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.911 -6.273 0.672 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.207 -6.548 2.377 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.863 -8.526 2.380 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.265 -8.196 0.766 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.082 -9.068 -0.252 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.189 -8.545 1.002 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.389 -10.401 2.491 1.00 23.42 H new ATOM 0 HE3 LYS A 63 13.267 -10.920 1.248 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.324 -12.134 1.133 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.112 -11.194 -0.265 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.199 -10.692 0.939 1.00 25.97 H new ATOM 1020 N GLU A 64 10.422 -7.052 2.911 1.00 10.04 N ATOM 1021 CA GLU A 64 9.620 -7.844 3.853 1.00 10.94 C ATOM 1022 C GLU A 64 8.997 -7.057 5.019 1.00 9.74 C ATOM 1023 O GLU A 64 8.798 -7.526 6.182 1.00 9.42 O ATOM 1024 CB GLU A 64 10.327 -9.160 4.355 1.00 18.31 C ATOM 1025 CG GLU A 64 10.630 -10.227 3.344 1.00 24.16 C ATOM 1026 CD GLU A 64 11.478 -11.377 3.991 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.751 -11.394 5.192 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.760 -12.272 3.214 1.00 31.72 O ATOM 0 H GLU A 64 10.029 -7.076 1.970 1.00 10.04 H new ATOM 0 HA GLU A 64 8.779 -8.152 3.232 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.265 -8.874 4.830 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.699 -9.602 5.129 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.700 -10.633 2.947 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.174 -9.795 2.504 1.00 24.16 H new ATOM 1035 N SER A 65 8.743 -5.743 4.745 1.00 6.85 N ATOM 1036 CA SER A 65 7.879 -4.825 5.523 1.00 6.90 C ATOM 1037 C SER A 65 6.480 -5.403 5.674 1.00 4.72 C ATOM 1038 O SER A 65 6.017 -6.088 4.816 1.00 3.91 O ATOM 1039 CB SER A 65 7.881 -3.359 4.920 1.00 7.28 C ATOM 1040 OG SER A 65 9.207 -2.832 4.847 1.00 10.56 O ATOM 0 H SER A 65 9.158 -5.281 3.936 1.00 6.85 H new ATOM 0 HA SER A 65 8.296 -4.732 6.526 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.437 -3.372 3.925 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.262 -2.708 5.537 1.00 7.28 H new ATOM 0 HG SER A 65 9.641 -3.150 4.028 1.00 10.56 H new ATOM 1046 N THR A 66 5.801 -4.871 6.756 1.00 4.48 N ATOM 1047 CA THR A 66 4.381 -5.067 7.017 1.00 3.80 C ATOM 1048 C THR A 66 3.752 -3.715 6.913 1.00 4.60 C ATOM 1049 O THR A 66 3.996 -2.820 7.697 1.00 5.33 O ATOM 1050 CB THR A 66 4.039 -5.606 8.429 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.503 -6.942 8.538 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.517 -5.809 8.509 1.00 3.40 C ATOM 0 H THR A 66 6.260 -4.293 7.460 1.00 4.48 H new ATOM 0 HA THR A 66 4.023 -5.810 6.305 1.00 3.80 H new ATOM 0 HB THR A 66 4.456 -4.921 9.167 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.292 -7.290 9.430 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.252 -6.189 9.496 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.014 -4.857 8.339 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.205 -6.525 7.749 1.00 3.40 H new ATOM 1060 N LEU A 67 2.935 -3.573 5.848 1.00 4.17 N ATOM 1061 CA LEU A 67 2.101 -2.477 5.398 1.00 3.85 C ATOM 1062 C LEU A 67 0.657 -2.702 5.885 1.00 3.80 C ATOM 1063 O LEU A 67 0.180 -3.874 5.876 1.00 5.54 O ATOM 1064 CB LEU A 67 2.167 -2.222 3.887 1.00 7.18 C ATOM 1065 CG LEU A 67 3.457 -1.419 3.562 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.755 -2.268 3.685 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.258 -0.732 2.201 1.00 11.66 C ATOM 0 H LEU A 67 2.845 -4.354 5.198 1.00 4.17 H new ATOM 0 HA LEU A 67 2.496 -1.564 5.843 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.167 -3.168 3.346 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.287 -1.668 3.561 1.00 7.18 H new ATOM 0 HG LEU A 67 3.615 -0.645 4.313 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.619 -1.648 3.445 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.849 -2.643 4.704 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.707 -3.108 2.992 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.151 -0.160 1.948 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.081 -1.487 1.435 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.400 -0.061 2.254 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.038 -1.548 6.194 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.411 -1.657 6.544 1.00 4.17 C ATOM 1081 C HIS A 68 -2.296 -0.930 5.589 1.00 5.32 C ATOM 1082 O HIS A 68 -1.833 0.052 4.969 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.637 -1.210 7.978 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.457 -2.316 8.988 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -2.501 -3.177 9.331 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.364 -2.748 9.627 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.939 -4.060 10.193 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.677 -3.849 10.435 1.00 16.30 N ATOM 0 H HIS A 68 0.349 -0.604 6.195 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.686 -2.710 6.474 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.946 -0.400 8.211 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.645 -0.805 8.070 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.619 -2.311 9.533 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -2.492 -4.872 10.642 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.061 -4.364 11.064 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.459 -1.505 5.265 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.368 -0.932 4.297 1.00 3.97 C ATOM 1098 C LEU A 69 -5.653 -0.552 5.108 1.00 5.07 C ATOM 1099 O LEU A 69 -6.170 -1.235 5.982 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.636 -2.020 3.220 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.811 -1.829 2.210 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.355 -0.691 1.223 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.061 -3.144 1.471 1.00 9.96 C ATOM 0 H LEU A 69 -3.786 -2.381 5.673 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.990 -0.047 3.785 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.721 -2.136 2.639 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.804 -2.962 3.742 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.744 -1.554 2.702 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.140 -0.511 0.488 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.167 0.224 1.785 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.442 -0.997 0.711 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.881 -3.014 0.765 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.160 -3.435 0.931 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.321 -3.921 2.189 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.191 0.628 4.788 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.406 1.140 5.492 1.00 6.26 C ATOM 1117 C VAL A 70 -8.321 1.759 4.367 1.00 9.22 C ATOM 1118 O VAL A 70 -7.858 1.929 3.253 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.041 2.138 6.546 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.429 1.512 7.767 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.149 3.256 6.011 1.00 8.54 C ATOM 0 H VAL A 70 -5.826 1.247 4.064 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.933 0.347 6.023 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.988 2.583 6.852 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.187 2.289 8.492 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.136 0.810 8.209 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.519 0.982 7.487 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.915 3.952 6.817 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.225 2.829 5.620 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.669 3.787 5.214 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.629 1.953 4.596 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.513 2.615 3.643 1.00 16.06 C ATOM 1133 C LEU A 71 -10.186 4.117 3.269 1.00 18.09 C ATOM 1134 O LEU A 71 -9.941 4.939 4.153 1.00 19.26 O ATOM 1135 CB LEU A 71 -12.015 2.631 4.050 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.626 1.176 4.219 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -14.156 1.326 4.517 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.369 0.220 3.034 1.00 19.57 C ATOM 0 H LEU A 71 -10.098 1.652 5.451 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.320 1.974 2.783 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.126 3.177 4.987 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.585 3.173 3.295 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.108 0.698 5.050 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.602 0.339 4.638 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -14.294 1.901 5.433 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.639 1.843 3.688 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -12.824 -0.748 3.242 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.806 0.639 2.127 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -11.295 0.094 2.895 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.271 4.509 1.992 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.089 5.896 1.585 1.00 25.83 C ATOM 1152 C ARG A 72 -11.447 6.423 1.188 1.00 27.74 C ATOM 1153 O ARG A 72 -12.302 5.639 0.677 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.063 6.050 0.404 1.00 28.49 C ATOM 1155 CG ARG A 72 -8.807 7.556 0.019 1.00 31.79 C ATOM 1156 CD ARG A 72 -7.883 7.652 -1.174 1.00 34.05 C ATOM 1157 NE ARG A 72 -7.502 9.085 -1.268 1.00 35.08 N ATOM 1158 CZ ARG A 72 -6.385 9.526 -1.865 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -5.613 8.757 -2.584 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -6.028 10.798 -1.622 1.00 35.02 N ATOM 0 H ARG A 72 -10.467 3.872 1.220 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.670 6.466 2.414 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.118 5.585 0.685 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.435 5.514 -0.469 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -9.754 8.045 -0.208 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -8.371 8.084 0.867 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.005 7.020 -1.042 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.381 7.318 -2.084 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.128 9.775 -0.853 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -5.850 7.773 -2.712 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -4.773 9.140 -3.018 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -6.598 11.379 -1.008 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -5.187 11.183 -2.052 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.777 7.717 1.473 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.167 8.153 1.544 1.00 30.76 C ATOM 1176 C LEU A 73 -13.055 9.579 1.010 1.00 32.18 C ATOM 1177 O LEU A 73 -11.961 10.212 1.042 1.00 32.31 O ATOM 1178 CB LEU A 73 -13.869 8.309 2.919 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.878 7.071 3.872 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.114 7.611 5.282 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.869 5.923 3.411 1.00 29.11 C ATOM 0 H LEU A 73 -11.094 8.453 1.652 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.761 7.391 1.039 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -13.394 9.136 3.447 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -14.904 8.600 2.737 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.921 6.550 3.845 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.129 6.783 5.991 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -13.312 8.300 5.547 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.069 8.135 5.316 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.822 5.096 4.119 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.886 6.313 3.375 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.581 5.569 2.421 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.121 10.126 0.451 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.155 11.461 -0.147 1.00 35.33 C ATOM 1195 C ARG A 74 -13.724 12.708 0.618 1.00 36.22 C ATOM 1196 O ARG A 74 -13.969 12.777 1.798 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.494 11.865 -0.846 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.132 10.875 -1.884 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.214 10.490 -3.069 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.621 9.161 -2.784 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.335 8.859 -2.831 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.462 9.663 -3.431 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.857 7.776 -2.227 1.00 41.93 N ATOM 0 H ARG A 74 -15.018 9.643 0.396 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.342 11.219 -0.831 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.233 12.046 -0.065 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.328 12.815 -1.354 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.427 9.965 -1.362 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.043 11.325 -2.280 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.784 10.460 -3.997 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.430 11.236 -3.200 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.264 8.412 -2.528 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.781 10.529 -3.865 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.473 9.413 -3.457 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.486 7.158 -1.714 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.861 7.562 -2.276 1.00 41.93 H new ATOM 1217 N GLY A 75 -13.019 13.630 -0.056 1.00 36.31 N ATOM 1218 CA GLY A 75 -12.346 14.713 0.637 1.00 36.07 C ATOM 1219 C GLY A 75 -11.029 14.298 1.250 1.00 36.16 C ATOM 1220 O GLY A 75 -10.419 15.110 1.912 1.00 36.26 O ATOM 0 H GLY A 75 -12.907 13.639 -1.070 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -12.173 15.531 -0.062 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -13.000 15.096 1.421 1.00 36.07 H new ATOM 1224 N GLY A 76 -10.540 13.138 0.991 1.00 36.05 N ATOM 1225 CA GLY A 76 -9.141 12.801 1.473 1.00 36.19 C ATOM 1226 C GLY A 76 -8.395 11.942 0.505 1.00 36.20 C ATOM 1227 O GLY A 76 -8.148 10.728 0.738 1.00 0.00 O ATOM 1228 OXT GLY A 76 -7.961 12.507 -0.553 1.00 0.00 O ATOM 0 H GLY A 76 -11.019 12.399 0.476 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -8.585 13.724 1.639 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -9.204 12.290 2.434 1.00 36.19 H new TER 1232 GLY A 76