USER MOD reduce.3.24.130724 H: found=0, std=0, add=530, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 529 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 59 SER OG : rot 180:sc= 0.0248 USER MOD Set 1.2: A 78 MET CE :methyl -178:sc= 0 (180deg=-0.00678) USER MOD Set 2.1: A 13 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 54 HIS : no HD1:sc= -0.09 X(o=-0.09,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot -41:sc= 0.559 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 20 MET CE :methyl 155:sc= -0.856 (180deg=-2.21) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.2) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= 1.28 (180deg=0.814) USER MOD Single : A 32 SER OG : rot -140:sc= 1.24 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 40 GLN : amide:sc= -0.0607 K(o=-0.061,f=-0.65) USER MOD Single : A 45 HIS : no HE2:sc= -0.138 K(o=-0.14,f=-0.84) USER MOD Single : A 49 GLN : amide:sc= 0.439 K(o=0.44,f=-0.18) USER MOD Single : A 50 MET CE :methyl -117:sc= 0 (180deg=-0.0685) USER MOD Single : A 55 THR OG1 : rot 35:sc= 1.52 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -1.93! C(o=-1.9!,f=-2!) USER MOD Single : A 63 GLN : amide:sc= 0.614 K(o=0.61,f=-0.13) USER MOD Single : A 69 THR OG1 : rot -88:sc= 1.32 USER MOD Single : A 72 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.56) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 -10.121 4.303 14.377 1.00 1.83 N ATOM 2 CA GLY A 9 -9.057 4.148 13.381 1.00 0.84 C ATOM 3 C GLY A 9 -7.686 4.585 13.887 1.00 1.28 C ATOM 4 O GLY A 9 -6.899 3.735 14.312 1.00 3.46 O ATOM 0 HA2 GLY A 9 -9.007 3.104 13.073 1.00 0.84 H new ATOM 0 HA3 GLY A 9 -9.311 4.729 12.495 1.00 0.84 H new ATOM 8 N THR A 10 -7.443 5.903 13.838 1.00 0.99 N ATOM 9 CA THR A 10 -6.223 6.659 14.195 1.00 0.73 C ATOM 10 C THR A 10 -4.925 6.263 13.472 1.00 0.59 C ATOM 11 O THR A 10 -4.768 5.147 12.979 1.00 0.60 O ATOM 12 CB THR A 10 -6.085 6.857 15.715 1.00 0.89 C ATOM 13 OG1 THR A 10 -5.139 7.852 16.027 1.00 0.83 O ATOM 14 CG2 THR A 10 -5.711 5.607 16.502 1.00 1.06 C ATOM 0 H THR A 10 -8.172 6.538 13.513 1.00 0.99 H new ATOM 0 HA THR A 10 -6.391 7.648 13.769 1.00 0.73 H new ATOM 0 HB THR A 10 -7.090 7.151 16.018 1.00 0.89 H new ATOM 0 HG1 THR A 10 -5.079 7.952 17.000 1.00 0.83 H new ATOM 0 HG21 THR A 10 -5.639 5.852 17.562 1.00 1.06 H new ATOM 0 HG22 THR A 10 -6.476 4.844 16.357 1.00 1.06 H new ATOM 0 HG23 THR A 10 -4.751 5.230 16.151 1.00 1.06 H new ATOM 22 N LEU A 11 -4.011 7.221 13.293 1.00 0.56 N ATOM 23 CA LEU A 11 -2.917 7.129 12.339 1.00 0.53 C ATOM 24 C LEU A 11 -1.829 6.106 12.695 1.00 0.43 C ATOM 25 O LEU A 11 -1.295 6.074 13.809 1.00 0.49 O ATOM 26 CB LEU A 11 -2.391 8.551 12.066 1.00 0.59 C ATOM 27 CG LEU A 11 -3.026 9.150 10.796 1.00 1.14 C ATOM 28 CD1 LEU A 11 -2.967 10.666 10.700 1.00 2.99 C ATOM 29 CD2 LEU A 11 -2.382 8.589 9.526 1.00 1.01 C ATOM 0 H LEU A 11 -4.016 8.095 13.819 1.00 0.56 H new ATOM 0 HA LEU A 11 -3.306 6.711 11.411 1.00 0.53 H new ATOM 0 HB2 LEU A 11 -2.609 9.192 12.921 1.00 0.59 H new ATOM 0 HB3 LEU A 11 -1.307 8.525 11.955 1.00 0.59 H new ATOM 0 HG LEU A 11 -4.073 8.859 10.879 1.00 1.14 H new ATOM 0 HD11 LEU A 11 -3.439 10.990 9.773 1.00 2.99 H new ATOM 0 HD12 LEU A 11 -3.493 11.105 11.548 1.00 2.99 H new ATOM 0 HD13 LEU A 11 -1.927 10.991 10.711 1.00 2.99 H new ATOM 0 HD21 LEU A 11 -2.855 9.034 8.651 1.00 1.01 H new ATOM 0 HD22 LEU A 11 -1.318 8.825 9.523 1.00 1.01 H new ATOM 0 HD23 LEU A 11 -2.513 7.507 9.499 1.00 1.01 H new ATOM 41 N CYS A 12 -1.510 5.281 11.703 1.00 0.38 N ATOM 42 CA CYS A 12 -0.526 4.209 11.729 1.00 0.38 C ATOM 43 C CYS A 12 0.192 4.099 10.373 1.00 0.34 C ATOM 44 O CYS A 12 -0.342 4.512 9.342 1.00 0.56 O ATOM 45 CB CYS A 12 -1.266 2.913 12.099 1.00 0.64 C ATOM 46 SG CYS A 12 -2.231 2.238 10.710 1.00 3.69 S ATOM 0 H CYS A 12 -1.967 5.351 10.794 1.00 0.38 H new ATOM 0 HA CYS A 12 0.249 4.409 12.469 1.00 0.38 H new ATOM 0 HB2 CYS A 12 -0.543 2.168 12.430 1.00 0.64 H new ATOM 0 HB3 CYS A 12 -1.932 3.107 12.940 1.00 0.64 H new ATOM 0 HG CYS A 12 -2.819 3.210 10.077 1.00 3.69 H new ATOM 52 N THR A 13 1.388 3.516 10.358 1.00 0.29 N ATOM 53 CA THR A 13 2.020 3.023 9.127 1.00 0.23 C ATOM 54 C THR A 13 1.684 1.552 8.943 1.00 0.33 C ATOM 55 O THR A 13 1.766 0.764 9.885 1.00 0.67 O ATOM 56 CB THR A 13 3.539 3.204 9.184 1.00 0.28 C ATOM 57 OG1 THR A 13 3.839 4.564 9.411 1.00 0.40 O ATOM 58 CG2 THR A 13 4.210 2.750 7.883 1.00 0.35 C ATOM 0 H THR A 13 1.950 3.370 11.196 1.00 0.29 H new ATOM 0 HA THR A 13 1.638 3.598 8.283 1.00 0.23 H new ATOM 0 HB THR A 13 3.922 2.588 9.997 1.00 0.28 H new ATOM 0 HG1 THR A 13 4.811 4.683 9.449 1.00 0.40 H new ATOM 0 HG21 THR A 13 5.288 2.893 7.960 1.00 0.35 H new ATOM 0 HG22 THR A 13 3.996 1.695 7.712 1.00 0.35 H new ATOM 0 HG23 THR A 13 3.825 3.338 7.050 1.00 0.35 H new ATOM 66 N LEU A 14 1.395 1.156 7.709 1.00 0.25 N ATOM 67 CA LEU A 14 1.251 -0.236 7.295 1.00 0.28 C ATOM 68 C LEU A 14 2.199 -0.581 6.159 1.00 0.31 C ATOM 69 O LEU A 14 2.397 0.210 5.246 1.00 0.32 O ATOM 70 CB LEU A 14 -0.212 -0.493 6.979 1.00 0.33 C ATOM 71 CG LEU A 14 -0.854 -1.019 8.270 1.00 0.48 C ATOM 72 CD1 LEU A 14 -2.334 -0.794 8.206 1.00 1.48 C ATOM 73 CD2 LEU A 14 -0.617 -2.518 8.413 1.00 2.42 C ATOM 0 H LEU A 14 1.250 1.815 6.944 1.00 0.25 H new ATOM 0 HA LEU A 14 1.541 -0.907 8.104 1.00 0.28 H new ATOM 0 HB2 LEU A 14 -0.703 0.422 6.647 1.00 0.33 H new ATOM 0 HB3 LEU A 14 -0.312 -1.219 6.173 1.00 0.33 H new ATOM 0 HG LEU A 14 -0.411 -0.494 9.116 1.00 0.48 H new ATOM 0 HD11 LEU A 14 -2.798 -1.165 9.120 1.00 1.48 H new ATOM 0 HD12 LEU A 14 -2.536 0.272 8.103 1.00 1.48 H new ATOM 0 HD13 LEU A 14 -2.746 -1.325 7.348 1.00 1.48 H new ATOM 0 HD21 LEU A 14 -1.079 -2.873 9.334 1.00 2.42 H new ATOM 0 HD22 LEU A 14 -1.056 -3.039 7.562 1.00 2.42 H new ATOM 0 HD23 LEU A 14 0.454 -2.716 8.445 1.00 2.42 H new ATOM 85 N GLU A 15 2.793 -1.765 6.274 1.00 0.45 N ATOM 86 CA GLU A 15 3.975 -2.196 5.501 1.00 0.36 C ATOM 87 C GLU A 15 3.734 -3.517 4.751 1.00 0.30 C ATOM 88 O GLU A 15 3.970 -4.612 5.266 1.00 0.33 O ATOM 89 CB GLU A 15 5.221 -2.292 6.407 1.00 0.44 C ATOM 90 CG GLU A 15 5.584 -0.953 7.066 1.00 1.05 C ATOM 91 CD GLU A 15 6.972 -0.968 7.730 1.00 1.14 C ATOM 92 OE1 GLU A 15 7.408 -2.013 8.269 1.00 1.72 O ATOM 93 OE2 GLU A 15 7.667 0.076 7.740 1.00 2.32 O ATOM 0 H GLU A 15 2.463 -2.479 6.924 1.00 0.45 H new ATOM 0 HA GLU A 15 4.157 -1.432 4.745 1.00 0.36 H new ATOM 0 HB2 GLU A 15 5.044 -3.037 7.183 1.00 0.44 H new ATOM 0 HB3 GLU A 15 6.068 -2.642 5.816 1.00 0.44 H new ATOM 0 HG2 GLU A 15 5.555 -0.164 6.314 1.00 1.05 H new ATOM 0 HG3 GLU A 15 4.831 -0.707 7.815 1.00 1.05 H new ATOM 100 N PHE A 16 3.258 -3.427 3.510 1.00 0.30 N ATOM 101 CA PHE A 16 2.860 -4.587 2.698 1.00 0.29 C ATOM 102 C PHE A 16 3.911 -4.986 1.666 1.00 0.26 C ATOM 103 O PHE A 16 4.499 -4.134 1.010 1.00 0.33 O ATOM 104 CB PHE A 16 1.549 -4.307 1.958 1.00 0.35 C ATOM 105 CG PHE A 16 0.293 -4.267 2.791 1.00 0.33 C ATOM 106 CD1 PHE A 16 -0.094 -3.084 3.447 1.00 1.41 C ATOM 107 CD2 PHE A 16 -0.531 -5.405 2.836 1.00 1.62 C ATOM 108 CE1 PHE A 16 -1.335 -3.024 4.105 1.00 1.41 C ATOM 109 CE2 PHE A 16 -1.773 -5.341 3.487 1.00 1.63 C ATOM 110 CZ PHE A 16 -2.187 -4.143 4.098 1.00 0.38 C ATOM 0 H PHE A 16 3.134 -2.536 3.029 1.00 0.30 H new ATOM 0 HA PHE A 16 2.740 -5.410 3.402 1.00 0.29 H new ATOM 0 HB2 PHE A 16 1.646 -3.351 1.444 1.00 0.35 H new ATOM 0 HB3 PHE A 16 1.423 -5.070 1.190 1.00 0.35 H new ATOM 0 HD1 PHE A 16 0.560 -2.225 3.445 1.00 1.41 H new ATOM 0 HD2 PHE A 16 -0.210 -6.325 2.371 1.00 1.62 H new ATOM 0 HE1 PHE A 16 -1.634 -2.120 4.615 1.00 1.41 H new ATOM 0 HE2 PHE A 16 -2.411 -6.212 3.519 1.00 1.63 H new ATOM 0 HZ PHE A 16 -3.160 -4.083 4.562 1.00 0.38 H new ATOM 120 N ALA A 17 4.059 -6.287 1.446 1.00 0.28 N ATOM 121 CA ALA A 17 4.741 -6.844 0.270 1.00 0.30 C ATOM 122 C ALA A 17 3.757 -7.048 -0.906 1.00 0.30 C ATOM 123 O ALA A 17 2.611 -7.443 -0.685 1.00 0.37 O ATOM 124 CB ALA A 17 5.438 -8.140 0.690 1.00 0.37 C ATOM 0 H ALA A 17 3.706 -7.000 2.085 1.00 0.28 H new ATOM 0 HA ALA A 17 5.493 -6.145 -0.097 1.00 0.30 H new ATOM 0 HB1 ALA A 17 5.952 -8.572 -0.169 1.00 0.37 H new ATOM 0 HB2 ALA A 17 6.162 -7.925 1.476 1.00 0.37 H new ATOM 0 HB3 ALA A 17 4.697 -8.847 1.063 1.00 0.37 H new ATOM 130 N VAL A 18 4.172 -6.773 -2.150 1.00 0.32 N ATOM 131 CA VAL A 18 3.314 -6.792 -3.360 1.00 0.34 C ATOM 132 C VAL A 18 4.058 -7.244 -4.623 1.00 0.42 C ATOM 133 O VAL A 18 5.271 -7.078 -4.733 1.00 0.64 O ATOM 134 CB VAL A 18 2.669 -5.419 -3.625 1.00 0.38 C ATOM 135 CG1 VAL A 18 1.635 -4.990 -2.573 1.00 0.39 C ATOM 136 CG2 VAL A 18 3.717 -4.330 -3.710 1.00 0.48 C ATOM 0 H VAL A 18 5.139 -6.523 -2.356 1.00 0.32 H new ATOM 0 HA VAL A 18 2.538 -7.526 -3.144 1.00 0.34 H new ATOM 0 HB VAL A 18 2.149 -5.546 -4.575 1.00 0.38 H new ATOM 0 HG11 VAL A 18 1.231 -4.013 -2.837 1.00 0.39 H new ATOM 0 HG12 VAL A 18 0.826 -5.720 -2.539 1.00 0.39 H new ATOM 0 HG13 VAL A 18 2.113 -4.933 -1.595 1.00 0.39 H new ATOM 0 HG21 VAL A 18 3.232 -3.372 -3.898 1.00 0.48 H new ATOM 0 HG22 VAL A 18 4.267 -4.280 -2.770 1.00 0.48 H new ATOM 0 HG23 VAL A 18 4.408 -4.552 -4.523 1.00 0.48 H new ATOM 146 N GLN A 19 3.339 -7.784 -5.611 1.00 0.39 N ATOM 147 CA GLN A 19 3.924 -8.215 -6.890 1.00 0.46 C ATOM 148 C GLN A 19 4.023 -7.069 -7.920 1.00 0.43 C ATOM 149 O GLN A 19 3.060 -6.770 -8.628 1.00 0.49 O ATOM 150 CB GLN A 19 3.135 -9.433 -7.407 1.00 0.63 C ATOM 151 CG GLN A 19 3.573 -9.937 -8.795 1.00 2.22 C ATOM 152 CD GLN A 19 5.061 -10.263 -8.919 1.00 3.29 C ATOM 153 OE1 GLN A 19 5.715 -10.752 -8.004 1.00 3.77 O ATOM 154 NE2 GLN A 19 5.672 -9.982 -10.047 1.00 5.04 N ATOM 0 H GLN A 19 2.332 -7.936 -5.549 1.00 0.39 H new ATOM 0 HA GLN A 19 4.959 -8.514 -6.727 1.00 0.46 H new ATOM 0 HB2 GLN A 19 3.238 -10.247 -6.690 1.00 0.63 H new ATOM 0 HB3 GLN A 19 2.077 -9.174 -7.446 1.00 0.63 H new ATOM 0 HG2 GLN A 19 2.998 -10.830 -9.039 1.00 2.22 H new ATOM 0 HG3 GLN A 19 3.318 -9.181 -9.538 1.00 2.22 H new ATOM 0 HE21 GLN A 19 5.149 -9.575 -10.822 1.00 5.04 H new ATOM 0 HE22 GLN A 19 6.669 -10.171 -10.148 1.00 5.04 H new ATOM 163 N MET A 20 5.201 -6.445 -8.047 1.00 0.44 N ATOM 164 CA MET A 20 5.521 -5.510 -9.147 1.00 0.45 C ATOM 165 C MET A 20 6.995 -5.553 -9.594 1.00 0.69 C ATOM 166 O MET A 20 7.853 -6.072 -8.875 1.00 1.02 O ATOM 167 CB MET A 20 5.100 -4.083 -8.772 1.00 0.43 C ATOM 168 CG MET A 20 5.485 -3.697 -7.345 1.00 0.48 C ATOM 169 SD MET A 20 5.616 -1.906 -7.129 1.00 1.04 S ATOM 170 CE MET A 20 5.210 -1.854 -5.380 1.00 0.45 C ATOM 0 H MET A 20 5.968 -6.572 -7.387 1.00 0.44 H new ATOM 0 HA MET A 20 4.945 -5.844 -10.010 1.00 0.45 H new ATOM 0 HB2 MET A 20 5.559 -3.381 -9.468 1.00 0.43 H new ATOM 0 HB3 MET A 20 4.021 -3.987 -8.889 1.00 0.43 H new ATOM 0 HG2 MET A 20 4.742 -4.091 -6.652 1.00 0.48 H new ATOM 0 HG3 MET A 20 6.437 -4.162 -7.090 1.00 0.48 H new ATOM 0 HE1 MET A 20 5.644 -0.960 -4.932 1.00 0.45 H new ATOM 0 HE2 MET A 20 4.127 -1.832 -5.258 1.00 0.45 H new ATOM 0 HE3 MET A 20 5.613 -2.739 -4.887 1.00 0.45 H new ATOM 180 N THR A 21 7.284 -5.036 -10.801 1.00 0.79 N ATOM 181 CA THR A 21 8.547 -5.318 -11.521 1.00 1.14 C ATOM 182 C THR A 21 9.243 -4.138 -12.227 1.00 0.81 C ATOM 183 O THR A 21 10.458 -4.230 -12.438 1.00 0.90 O ATOM 184 CB THR A 21 8.332 -6.462 -12.530 1.00 2.01 C ATOM 185 OG1 THR A 21 7.240 -6.179 -13.375 1.00 3.73 O ATOM 186 CG2 THR A 21 8.020 -7.800 -11.862 1.00 1.44 C ATOM 0 H THR A 21 6.654 -4.413 -11.307 1.00 0.79 H new ATOM 0 HA THR A 21 9.236 -5.590 -10.722 1.00 1.14 H new ATOM 0 HB THR A 21 9.270 -6.537 -13.080 1.00 2.01 H new ATOM 0 HG1 THR A 21 7.119 -6.915 -14.011 1.00 3.73 H new ATOM 0 HG21 THR A 21 7.879 -8.564 -12.626 1.00 1.44 H new ATOM 0 HG22 THR A 21 8.848 -8.084 -11.213 1.00 1.44 H new ATOM 0 HG23 THR A 21 7.110 -7.707 -11.270 1.00 1.44 H new ATOM 194 N CYS A 22 8.563 -3.027 -12.552 1.00 0.74 N ATOM 195 CA CYS A 22 9.199 -1.779 -13.008 1.00 0.91 C ATOM 196 C CYS A 22 8.566 -0.487 -12.414 1.00 1.02 C ATOM 197 O CYS A 22 7.507 -0.531 -11.782 1.00 0.94 O ATOM 198 CB CYS A 22 9.263 -1.778 -14.551 1.00 1.44 C ATOM 199 SG CYS A 22 7.829 -1.007 -15.363 1.00 2.05 S ATOM 0 H CYS A 22 7.546 -2.969 -12.505 1.00 0.74 H new ATOM 0 HA CYS A 22 10.216 -1.758 -12.615 1.00 0.91 H new ATOM 0 HB2 CYS A 22 10.167 -1.256 -14.865 1.00 1.44 H new ATOM 0 HB3 CYS A 22 9.352 -2.807 -14.899 1.00 1.44 H new ATOM 204 N GLN A 23 9.215 0.666 -12.649 1.00 1.25 N ATOM 205 CA GLN A 23 8.846 1.985 -12.096 1.00 1.31 C ATOM 206 C GLN A 23 7.413 2.470 -12.420 1.00 1.27 C ATOM 207 O GLN A 23 6.896 3.330 -11.703 1.00 1.28 O ATOM 208 CB GLN A 23 9.878 3.056 -12.501 1.00 1.59 C ATOM 209 CG GLN A 23 11.193 2.989 -11.702 1.00 1.94 C ATOM 210 CD GLN A 23 10.996 3.164 -10.193 1.00 1.90 C ATOM 211 OE1 GLN A 23 10.653 4.232 -9.697 1.00 2.55 O ATOM 212 NE2 GLN A 23 11.172 2.119 -9.415 1.00 1.88 N ATOM 0 H GLN A 23 10.039 0.709 -13.249 1.00 1.25 H new ATOM 0 HA GLN A 23 8.855 1.838 -11.016 1.00 1.31 H new ATOM 0 HB2 GLN A 23 10.103 2.947 -13.562 1.00 1.59 H new ATOM 0 HB3 GLN A 23 9.434 4.043 -12.369 1.00 1.59 H new ATOM 0 HG2 GLN A 23 11.675 2.030 -11.889 1.00 1.94 H new ATOM 0 HG3 GLN A 23 11.870 3.762 -12.065 1.00 1.94 H new ATOM 0 HE21 GLN A 23 11.457 1.226 -9.817 1.00 1.88 H new ATOM 0 HE22 GLN A 23 11.023 2.201 -8.409 1.00 1.88 H new ATOM 221 N SER A 24 6.736 1.912 -13.427 1.00 1.27 N ATOM 222 CA SER A 24 5.337 2.256 -13.749 1.00 1.28 C ATOM 223 C SER A 24 4.288 1.478 -12.943 1.00 0.95 C ATOM 224 O SER A 24 3.147 1.928 -12.836 1.00 0.83 O ATOM 225 CB SER A 24 5.083 2.047 -15.240 1.00 1.56 C ATOM 226 OG SER A 24 5.959 2.843 -16.014 1.00 2.19 O ATOM 0 H SER A 24 7.137 1.208 -14.046 1.00 1.27 H new ATOM 0 HA SER A 24 5.220 3.303 -13.470 1.00 1.28 H new ATOM 0 HB2 SER A 24 5.220 0.996 -15.493 1.00 1.56 H new ATOM 0 HB3 SER A 24 4.049 2.300 -15.477 1.00 1.56 H new ATOM 0 HG SER A 24 5.782 2.694 -16.966 1.00 2.19 H new ATOM 232 N CYS A 25 4.651 0.342 -12.340 1.00 0.85 N ATOM 233 CA CYS A 25 3.750 -0.452 -11.511 1.00 0.61 C ATOM 234 C CYS A 25 3.644 0.146 -10.084 1.00 0.44 C ATOM 235 O CYS A 25 2.571 0.211 -9.496 1.00 0.38 O ATOM 236 CB CYS A 25 4.279 -1.894 -11.560 1.00 0.69 C ATOM 237 SG CYS A 25 4.291 -2.658 -13.212 1.00 1.05 S ATOM 0 H CYS A 25 5.588 -0.053 -12.417 1.00 0.85 H new ATOM 0 HA CYS A 25 2.724 -0.442 -11.879 1.00 0.61 H new ATOM 0 HB2 CYS A 25 5.295 -1.905 -11.164 1.00 0.69 H new ATOM 0 HB3 CYS A 25 3.672 -2.510 -10.897 1.00 0.69 H new ATOM 242 N VAL A 26 4.761 0.666 -9.574 1.00 0.55 N ATOM 243 CA VAL A 26 4.910 1.474 -8.343 1.00 0.62 C ATOM 244 C VAL A 26 3.901 2.618 -8.376 1.00 0.59 C ATOM 245 O VAL A 26 3.095 2.754 -7.463 1.00 0.60 O ATOM 246 CB VAL A 26 6.341 2.066 -8.261 1.00 0.84 C ATOM 247 CG1 VAL A 26 6.886 2.126 -6.841 1.00 0.98 C ATOM 248 CG2 VAL A 26 7.356 1.240 -9.016 1.00 0.92 C ATOM 0 H VAL A 26 5.658 0.528 -10.039 1.00 0.55 H new ATOM 0 HA VAL A 26 4.736 0.839 -7.475 1.00 0.62 H new ATOM 0 HB VAL A 26 6.221 3.062 -8.687 1.00 0.84 H new ATOM 0 HG11 VAL A 26 7.890 2.550 -6.854 1.00 0.98 H new ATOM 0 HG12 VAL A 26 6.236 2.751 -6.228 1.00 0.98 H new ATOM 0 HG13 VAL A 26 6.922 1.120 -6.422 1.00 0.98 H new ATOM 0 HG21 VAL A 26 8.340 1.700 -8.925 1.00 0.92 H new ATOM 0 HG22 VAL A 26 7.387 0.233 -8.601 1.00 0.92 H new ATOM 0 HG23 VAL A 26 7.075 1.190 -10.068 1.00 0.92 H new ATOM 258 N ASP A 27 3.879 3.370 -9.478 1.00 0.62 N ATOM 259 CA ASP A 27 2.950 4.475 -9.726 1.00 0.61 C ATOM 260 C ASP A 27 1.484 4.031 -9.717 1.00 0.51 C ATOM 261 O ASP A 27 0.618 4.730 -9.195 1.00 0.55 O ATOM 262 CB ASP A 27 3.289 5.064 -11.098 1.00 0.70 C ATOM 263 CG ASP A 27 2.758 6.484 -11.279 1.00 1.17 C ATOM 264 OD1 ASP A 27 3.028 7.356 -10.421 1.00 2.23 O ATOM 265 OD2 ASP A 27 2.133 6.780 -12.322 1.00 2.06 O ATOM 0 H ASP A 27 4.530 3.222 -10.249 1.00 0.62 H new ATOM 0 HA ASP A 27 3.063 5.207 -8.926 1.00 0.61 H new ATOM 0 HB2 ASP A 27 4.371 5.066 -11.230 1.00 0.70 H new ATOM 0 HB3 ASP A 27 2.874 4.424 -11.876 1.00 0.70 H new ATOM 270 N ALA A 28 1.220 2.842 -10.255 1.00 0.43 N ATOM 271 CA ALA A 28 -0.130 2.300 -10.352 1.00 0.38 C ATOM 272 C ALA A 28 -0.645 1.867 -8.974 1.00 0.39 C ATOM 273 O ALA A 28 -1.730 2.280 -8.550 1.00 0.45 O ATOM 274 CB ALA A 28 -0.125 1.157 -11.370 1.00 0.39 C ATOM 0 H ALA A 28 1.939 2.227 -10.636 1.00 0.43 H new ATOM 0 HA ALA A 28 -0.822 3.066 -10.702 1.00 0.38 H new ATOM 0 HB1 ALA A 28 -1.129 0.740 -11.454 1.00 0.39 H new ATOM 0 HB2 ALA A 28 0.193 1.536 -12.341 1.00 0.39 H new ATOM 0 HB3 ALA A 28 0.564 0.379 -11.041 1.00 0.39 H new ATOM 280 N VAL A 29 0.155 1.104 -8.220 1.00 0.41 N ATOM 281 CA VAL A 29 -0.224 0.609 -6.906 1.00 0.56 C ATOM 282 C VAL A 29 -0.213 1.729 -5.860 1.00 0.72 C ATOM 283 O VAL A 29 -1.042 1.700 -4.956 1.00 0.97 O ATOM 284 CB VAL A 29 0.643 -0.619 -6.546 1.00 0.71 C ATOM 285 CG1 VAL A 29 0.118 -1.336 -5.309 1.00 0.91 C ATOM 286 CG2 VAL A 29 0.625 -1.709 -7.633 1.00 0.70 C ATOM 0 H VAL A 29 1.088 0.815 -8.513 1.00 0.41 H new ATOM 0 HA VAL A 29 -1.258 0.264 -6.921 1.00 0.56 H new ATOM 0 HB VAL A 29 1.640 -0.201 -6.408 1.00 0.71 H new ATOM 0 HG11 VAL A 29 0.754 -2.193 -5.088 1.00 0.91 H new ATOM 0 HG12 VAL A 29 0.125 -0.651 -4.461 1.00 0.91 H new ATOM 0 HG13 VAL A 29 -0.901 -1.677 -5.491 1.00 0.91 H new ATOM 0 HG21 VAL A 29 1.252 -2.544 -7.321 1.00 0.70 H new ATOM 0 HG22 VAL A 29 -0.397 -2.058 -7.781 1.00 0.70 H new ATOM 0 HG23 VAL A 29 1.007 -1.297 -8.567 1.00 0.70 H new ATOM 296 N ARG A 30 0.588 2.793 -6.039 1.00 0.65 N ATOM 297 CA ARG A 30 0.452 4.057 -5.291 1.00 0.79 C ATOM 298 C ARG A 30 -0.924 4.694 -5.507 1.00 0.93 C ATOM 299 O ARG A 30 -1.549 5.140 -4.552 1.00 1.12 O ATOM 300 CB ARG A 30 1.512 5.070 -5.774 1.00 0.78 C ATOM 301 CG ARG A 30 2.917 4.863 -5.202 1.00 0.70 C ATOM 302 CD ARG A 30 3.960 5.583 -6.069 1.00 0.75 C ATOM 303 NE ARG A 30 5.151 5.964 -5.295 1.00 1.06 N ATOM 304 CZ ARG A 30 5.390 7.150 -4.769 1.00 1.84 C ATOM 305 NH1 ARG A 30 4.585 8.166 -4.890 1.00 2.86 N ATOM 306 NH2 ARG A 30 6.470 7.356 -4.081 1.00 2.23 N ATOM 0 H ARG A 30 1.354 2.801 -6.712 1.00 0.65 H new ATOM 0 HA ARG A 30 0.583 3.821 -4.235 1.00 0.79 H new ATOM 0 HB2 ARG A 30 1.569 5.022 -6.861 1.00 0.78 H new ATOM 0 HB3 ARG A 30 1.176 6.074 -5.516 1.00 0.78 H new ATOM 0 HG2 ARG A 30 2.960 5.242 -4.181 1.00 0.70 H new ATOM 0 HG3 ARG A 30 3.145 3.798 -5.157 1.00 0.70 H new ATOM 0 HD2 ARG A 30 4.256 4.935 -6.894 1.00 0.75 H new ATOM 0 HD3 ARG A 30 3.513 6.474 -6.509 1.00 0.75 H new ATOM 0 HE ARG A 30 5.859 5.244 -5.151 1.00 1.06 H new ATOM 0 HH11 ARG A 30 3.716 8.068 -5.414 1.00 2.86 H new ATOM 0 HH12 ARG A 30 4.824 9.060 -4.460 1.00 2.86 H new ATOM 0 HH21 ARG A 30 7.140 6.599 -3.944 1.00 2.23 H new ATOM 0 HH22 ARG A 30 6.650 8.275 -3.677 1.00 2.23 H new ATOM 320 N LYS A 31 -1.418 4.747 -6.748 1.00 0.81 N ATOM 321 CA LYS A 31 -2.597 5.553 -7.130 1.00 0.81 C ATOM 322 C LYS A 31 -3.951 4.925 -6.793 1.00 0.80 C ATOM 323 O LYS A 31 -4.941 5.650 -6.650 1.00 0.82 O ATOM 324 CB LYS A 31 -2.428 6.081 -8.561 1.00 0.80 C ATOM 325 CG LYS A 31 -1.389 7.207 -8.445 1.00 0.89 C ATOM 326 CD LYS A 31 -0.884 7.789 -9.757 1.00 0.95 C ATOM 327 CE LYS A 31 0.014 8.946 -9.321 1.00 1.08 C ATOM 328 NZ LYS A 31 1.033 9.286 -10.332 1.00 1.42 N ATOM 0 H LYS A 31 -1.012 4.229 -7.527 1.00 0.81 H new ATOM 0 HA LYS A 31 -2.630 6.428 -6.481 1.00 0.81 H new ATOM 0 HB2 LYS A 31 -2.086 5.295 -9.235 1.00 0.80 H new ATOM 0 HB3 LYS A 31 -3.372 6.453 -8.959 1.00 0.80 H new ATOM 0 HG2 LYS A 31 -1.823 8.015 -7.856 1.00 0.89 H new ATOM 0 HG3 LYS A 31 -0.534 6.828 -7.886 1.00 0.89 H new ATOM 0 HD2 LYS A 31 -0.331 7.050 -10.336 1.00 0.95 H new ATOM 0 HD3 LYS A 31 -1.706 8.135 -10.384 1.00 0.95 H new ATOM 0 HE2 LYS A 31 -0.601 9.823 -9.122 1.00 1.08 H new ATOM 0 HE3 LYS A 31 0.509 8.684 -8.386 1.00 1.08 H new ATOM 0 HZ1 LYS A 31 1.466 10.201 -10.094 1.00 1.42 H new ATOM 0 HZ2 LYS A 31 1.767 8.549 -10.347 1.00 1.42 H new ATOM 0 HZ3 LYS A 31 0.586 9.348 -11.269 1.00 1.42 H new ATOM 342 N SER A 32 -3.967 3.615 -6.529 1.00 0.80 N ATOM 343 CA SER A 32 -5.055 2.960 -5.783 1.00 0.83 C ATOM 344 C SER A 32 -5.168 3.443 -4.316 1.00 0.86 C ATOM 345 O SER A 32 -6.257 3.389 -3.748 1.00 1.08 O ATOM 346 CB SER A 32 -4.894 1.435 -5.856 1.00 0.84 C ATOM 347 OG SER A 32 -6.061 0.793 -5.367 1.00 1.13 O ATOM 0 H SER A 32 -3.229 2.976 -6.824 1.00 0.80 H new ATOM 0 HA SER A 32 -5.991 3.248 -6.261 1.00 0.83 H new ATOM 0 HB2 SER A 32 -4.708 1.131 -6.886 1.00 0.84 H new ATOM 0 HB3 SER A 32 -4.028 1.125 -5.271 1.00 0.84 H new ATOM 0 HG SER A 32 -5.806 0.009 -4.837 1.00 1.13 H new ATOM 353 N LEU A 33 -4.086 3.966 -3.715 1.00 0.77 N ATOM 354 CA LEU A 33 -4.025 4.470 -2.326 1.00 0.83 C ATOM 355 C LEU A 33 -4.151 6.002 -2.232 1.00 0.75 C ATOM 356 O LEU A 33 -4.719 6.543 -1.287 1.00 0.75 O ATOM 357 CB LEU A 33 -2.655 4.115 -1.701 1.00 0.96 C ATOM 358 CG LEU A 33 -2.110 2.696 -1.922 1.00 0.80 C ATOM 359 CD1 LEU A 33 -0.611 2.660 -1.637 1.00 0.88 C ATOM 360 CD2 LEU A 33 -2.766 1.696 -0.990 1.00 0.97 C ATOM 0 H LEU A 33 -3.193 4.054 -4.200 1.00 0.77 H new ATOM 0 HA LEU A 33 -4.862 4.004 -1.806 1.00 0.83 H new ATOM 0 HB2 LEU A 33 -1.919 4.820 -2.087 1.00 0.96 H new ATOM 0 HB3 LEU A 33 -2.724 4.283 -0.626 1.00 0.96 H new ATOM 0 HG LEU A 33 -2.323 2.432 -2.958 1.00 0.80 H new ATOM 0 HD11 LEU A 33 -0.234 1.650 -1.797 1.00 0.88 H new ATOM 0 HD12 LEU A 33 -0.097 3.349 -2.307 1.00 0.88 H new ATOM 0 HD13 LEU A 33 -0.430 2.956 -0.604 1.00 0.88 H new ATOM 0 HD21 LEU A 33 -2.356 0.703 -1.175 1.00 0.97 H new ATOM 0 HD22 LEU A 33 -2.573 1.982 0.044 1.00 0.97 H new ATOM 0 HD23 LEU A 33 -3.841 1.683 -1.168 1.00 0.97 H new ATOM 372 N GLN A 34 -3.550 6.714 -3.184 1.00 0.72 N ATOM 373 CA GLN A 34 -3.276 8.138 -3.110 1.00 0.84 C ATOM 374 C GLN A 34 -4.544 8.947 -3.403 1.00 0.68 C ATOM 375 O GLN A 34 -5.103 8.868 -4.500 1.00 0.79 O ATOM 376 CB GLN A 34 -2.108 8.382 -4.068 1.00 1.22 C ATOM 377 CG GLN A 34 -1.744 9.841 -4.309 1.00 0.83 C ATOM 378 CD GLN A 34 -0.444 9.974 -5.102 1.00 1.00 C ATOM 379 OE1 GLN A 34 -0.005 9.094 -5.835 1.00 2.06 O ATOM 380 NE2 GLN A 34 0.247 11.076 -4.967 1.00 1.68 N ATOM 0 H GLN A 34 -3.231 6.295 -4.057 1.00 0.72 H new ATOM 0 HA GLN A 34 -2.986 8.474 -2.115 1.00 0.84 H new ATOM 0 HB2 GLN A 34 -1.230 7.867 -3.679 1.00 1.22 H new ATOM 0 HB3 GLN A 34 -2.347 7.923 -5.027 1.00 1.22 H new ATOM 0 HG2 GLN A 34 -2.552 10.334 -4.849 1.00 0.83 H new ATOM 0 HG3 GLN A 34 -1.641 10.354 -3.353 1.00 0.83 H new ATOM 0 HE21 GLN A 34 -0.097 11.823 -4.363 1.00 1.68 H new ATOM 0 HE22 GLN A 34 1.130 11.189 -5.466 1.00 1.68 H new ATOM 389 N GLY A 35 -5.002 9.709 -2.408 1.00 0.76 N ATOM 390 CA GLY A 35 -6.305 10.385 -2.420 1.00 0.72 C ATOM 391 C GLY A 35 -7.481 9.528 -1.926 1.00 0.59 C ATOM 392 O GLY A 35 -8.633 9.935 -2.094 1.00 0.75 O ATOM 0 H GLY A 35 -4.469 9.878 -1.555 1.00 0.76 H new ATOM 0 HA2 GLY A 35 -6.240 11.279 -1.800 1.00 0.72 H new ATOM 0 HA3 GLY A 35 -6.517 10.716 -3.437 1.00 0.72 H new ATOM 396 N VAL A 36 -7.235 8.360 -1.318 1.00 0.52 N ATOM 397 CA VAL A 36 -8.251 7.587 -0.594 1.00 0.59 C ATOM 398 C VAL A 36 -8.506 8.233 0.765 1.00 0.49 C ATOM 399 O VAL A 36 -7.580 8.498 1.532 1.00 0.52 O ATOM 400 CB VAL A 36 -7.843 6.109 -0.430 1.00 0.78 C ATOM 401 CG1 VAL A 36 -8.765 5.337 0.522 1.00 1.03 C ATOM 402 CG2 VAL A 36 -7.870 5.395 -1.785 1.00 0.95 C ATOM 0 H VAL A 36 -6.314 7.921 -1.315 1.00 0.52 H new ATOM 0 HA VAL A 36 -9.170 7.597 -1.180 1.00 0.59 H new ATOM 0 HB VAL A 36 -6.838 6.121 -0.009 1.00 0.78 H new ATOM 0 HG11 VAL A 36 -8.427 4.303 0.597 1.00 1.03 H new ATOM 0 HG12 VAL A 36 -8.739 5.800 1.509 1.00 1.03 H new ATOM 0 HG13 VAL A 36 -9.785 5.359 0.138 1.00 1.03 H new ATOM 0 HG21 VAL A 36 -7.580 4.353 -1.653 1.00 0.95 H new ATOM 0 HG22 VAL A 36 -8.877 5.441 -2.201 1.00 0.95 H new ATOM 0 HG23 VAL A 36 -7.173 5.882 -2.467 1.00 0.95 H new ATOM 412 N ALA A 37 -9.783 8.428 1.074 1.00 0.63 N ATOM 413 CA ALA A 37 -10.258 8.964 2.347 1.00 0.67 C ATOM 414 C ALA A 37 -9.716 8.164 3.556 1.00 0.59 C ATOM 415 O ALA A 37 -10.112 7.014 3.785 1.00 0.70 O ATOM 416 CB ALA A 37 -11.793 8.982 2.304 1.00 0.89 C ATOM 0 H ALA A 37 -10.541 8.211 0.426 1.00 0.63 H new ATOM 0 HA ALA A 37 -9.881 9.978 2.485 1.00 0.67 H new ATOM 0 HB1 ALA A 37 -12.179 9.378 3.243 1.00 0.89 H new ATOM 0 HB2 ALA A 37 -12.127 9.613 1.480 1.00 0.89 H new ATOM 0 HB3 ALA A 37 -12.165 7.968 2.158 1.00 0.89 H new ATOM 422 N GLY A 38 -8.832 8.795 4.338 1.00 0.54 N ATOM 423 CA GLY A 38 -8.107 8.210 5.478 1.00 0.51 C ATOM 424 C GLY A 38 -6.635 7.842 5.218 1.00 0.40 C ATOM 425 O GLY A 38 -5.967 7.348 6.128 1.00 0.39 O ATOM 0 H GLY A 38 -8.589 9.774 4.188 1.00 0.54 H new ATOM 0 HA2 GLY A 38 -8.144 8.915 6.308 1.00 0.51 H new ATOM 0 HA3 GLY A 38 -8.635 7.312 5.798 1.00 0.51 H new ATOM 429 N VAL A 39 -6.089 8.090 4.023 1.00 0.42 N ATOM 430 CA VAL A 39 -4.658 7.938 3.677 1.00 0.50 C ATOM 431 C VAL A 39 -3.984 9.317 3.633 1.00 0.80 C ATOM 432 O VAL A 39 -4.479 10.233 2.972 1.00 1.16 O ATOM 433 CB VAL A 39 -4.494 7.164 2.350 1.00 0.65 C ATOM 434 CG1 VAL A 39 -3.018 7.040 1.941 1.00 1.89 C ATOM 435 CG2 VAL A 39 -5.060 5.742 2.464 1.00 1.99 C ATOM 0 H VAL A 39 -6.648 8.415 3.234 1.00 0.42 H new ATOM 0 HA VAL A 39 -4.161 7.349 4.448 1.00 0.50 H new ATOM 0 HB VAL A 39 -5.041 7.734 1.599 1.00 0.65 H new ATOM 0 HG11 VAL A 39 -2.945 6.489 1.003 1.00 1.89 H new ATOM 0 HG12 VAL A 39 -2.591 8.035 1.812 1.00 1.89 H new ATOM 0 HG13 VAL A 39 -2.469 6.508 2.718 1.00 1.89 H new ATOM 0 HG21 VAL A 39 -4.930 5.222 1.515 1.00 1.99 H new ATOM 0 HG22 VAL A 39 -4.531 5.202 3.249 1.00 1.99 H new ATOM 0 HG23 VAL A 39 -6.121 5.791 2.709 1.00 1.99 H new ATOM 445 N GLN A 40 -2.872 9.475 4.358 1.00 0.67 N ATOM 446 CA GLN A 40 -2.168 10.744 4.597 1.00 0.60 C ATOM 447 C GLN A 40 -0.826 10.884 3.862 1.00 0.48 C ATOM 448 O GLN A 40 -0.491 11.973 3.391 1.00 0.58 O ATOM 449 CB GLN A 40 -1.961 10.877 6.113 1.00 0.65 C ATOM 450 CG GLN A 40 -3.258 11.191 6.865 1.00 1.01 C ATOM 451 CD GLN A 40 -3.893 12.539 6.533 1.00 2.36 C ATOM 452 OE1 GLN A 40 -3.360 13.396 5.829 1.00 3.37 O ATOM 453 NE2 GLN A 40 -5.076 12.780 7.036 1.00 2.98 N ATOM 0 H GLN A 40 -2.415 8.687 4.816 1.00 0.67 H new ATOM 0 HA GLN A 40 -2.787 11.545 4.192 1.00 0.60 H new ATOM 0 HB2 GLN A 40 -1.538 9.950 6.500 1.00 0.65 H new ATOM 0 HB3 GLN A 40 -1.234 11.665 6.308 1.00 0.65 H new ATOM 0 HG2 GLN A 40 -3.982 10.404 6.652 1.00 1.01 H new ATOM 0 HG3 GLN A 40 -3.056 11.157 7.936 1.00 1.01 H new ATOM 0 HE21 GLN A 40 -5.533 12.081 7.622 1.00 2.98 H new ATOM 0 HE22 GLN A 40 -5.542 13.667 6.842 1.00 2.98 H new ATOM 462 N ASP A 41 -0.066 9.793 3.768 1.00 0.44 N ATOM 463 CA ASP A 41 1.132 9.632 2.925 1.00 0.48 C ATOM 464 C ASP A 41 1.275 8.172 2.474 1.00 0.42 C ATOM 465 O ASP A 41 0.723 7.242 3.067 1.00 0.36 O ATOM 466 CB ASP A 41 2.441 10.012 3.658 1.00 0.61 C ATOM 467 CG ASP A 41 2.871 11.474 3.553 1.00 1.05 C ATOM 468 OD1 ASP A 41 3.060 11.982 2.419 1.00 2.52 O ATOM 469 OD2 ASP A 41 3.103 12.105 4.612 1.00 1.66 O ATOM 0 H ASP A 41 -0.275 8.950 4.303 1.00 0.44 H new ATOM 0 HA ASP A 41 0.990 10.304 2.078 1.00 0.48 H new ATOM 0 HB2 ASP A 41 2.328 9.763 4.713 1.00 0.61 H new ATOM 0 HB3 ASP A 41 3.246 9.389 3.268 1.00 0.61 H new ATOM 474 N VAL A 42 2.116 7.986 1.465 1.00 0.46 N ATOM 475 CA VAL A 42 2.606 6.700 0.962 1.00 0.42 C ATOM 476 C VAL A 42 4.101 6.791 0.650 1.00 0.40 C ATOM 477 O VAL A 42 4.614 7.850 0.282 1.00 0.51 O ATOM 478 CB VAL A 42 1.831 6.239 -0.289 1.00 0.50 C ATOM 479 CG1 VAL A 42 0.385 5.866 0.053 1.00 0.85 C ATOM 480 CG2 VAL A 42 1.808 7.265 -1.434 1.00 0.63 C ATOM 0 H VAL A 42 2.500 8.773 0.942 1.00 0.46 H new ATOM 0 HA VAL A 42 2.443 5.958 1.743 1.00 0.42 H new ATOM 0 HB VAL A 42 2.382 5.366 -0.639 1.00 0.50 H new ATOM 0 HG11 VAL A 42 -0.132 5.546 -0.852 1.00 0.85 H new ATOM 0 HG12 VAL A 42 0.381 5.054 0.780 1.00 0.85 H new ATOM 0 HG13 VAL A 42 -0.124 6.733 0.474 1.00 0.85 H new ATOM 0 HG21 VAL A 42 1.243 6.861 -2.274 1.00 0.63 H new ATOM 0 HG22 VAL A 42 1.336 8.185 -1.089 1.00 0.63 H new ATOM 0 HG23 VAL A 42 2.829 7.478 -1.752 1.00 0.63 H new ATOM 490 N GLU A 43 4.812 5.675 0.774 1.00 0.34 N ATOM 491 CA GLU A 43 6.230 5.550 0.415 1.00 0.44 C ATOM 492 C GLU A 43 6.442 4.145 -0.160 1.00 0.52 C ATOM 493 O GLU A 43 6.127 3.152 0.492 1.00 0.62 O ATOM 494 CB GLU A 43 7.086 5.864 1.657 1.00 0.53 C ATOM 495 CG GLU A 43 8.591 5.869 1.395 1.00 0.82 C ATOM 496 CD GLU A 43 9.339 6.449 2.601 1.00 1.92 C ATOM 497 OE1 GLU A 43 9.544 7.686 2.628 1.00 2.57 O ATOM 498 OE2 GLU A 43 9.681 5.711 3.557 1.00 3.10 O ATOM 0 H GLU A 43 4.413 4.808 1.135 1.00 0.34 H new ATOM 0 HA GLU A 43 6.538 6.262 -0.351 1.00 0.44 H new ATOM 0 HB2 GLU A 43 6.794 6.838 2.049 1.00 0.53 H new ATOM 0 HB3 GLU A 43 6.866 5.129 2.431 1.00 0.53 H new ATOM 0 HG2 GLU A 43 8.936 4.854 1.198 1.00 0.82 H new ATOM 0 HG3 GLU A 43 8.810 6.458 0.505 1.00 0.82 H new ATOM 505 N VAL A 44 6.866 4.030 -1.419 1.00 0.46 N ATOM 506 CA VAL A 44 6.748 2.773 -2.179 1.00 0.29 C ATOM 507 C VAL A 44 8.097 2.331 -2.723 1.00 0.40 C ATOM 508 O VAL A 44 8.799 3.071 -3.408 1.00 0.67 O ATOM 509 CB VAL A 44 5.627 2.838 -3.230 1.00 0.62 C ATOM 510 CG1 VAL A 44 5.440 1.477 -3.895 1.00 1.70 C ATOM 511 CG2 VAL A 44 4.306 3.194 -2.555 1.00 2.26 C ATOM 0 H VAL A 44 7.297 4.793 -1.941 1.00 0.46 H new ATOM 0 HA VAL A 44 6.437 1.985 -1.494 1.00 0.29 H new ATOM 0 HB VAL A 44 5.905 3.589 -3.970 1.00 0.62 H new ATOM 0 HG11 VAL A 44 4.643 1.541 -4.636 1.00 1.70 H new ATOM 0 HG12 VAL A 44 6.368 1.181 -4.384 1.00 1.70 H new ATOM 0 HG13 VAL A 44 5.175 0.737 -3.140 1.00 1.70 H new ATOM 0 HG21 VAL A 44 3.515 3.239 -3.304 1.00 2.26 H new ATOM 0 HG22 VAL A 44 4.060 2.434 -1.813 1.00 2.26 H new ATOM 0 HG23 VAL A 44 4.397 4.164 -2.065 1.00 2.26 H new ATOM 521 N HIS A 45 8.445 1.100 -2.369 1.00 0.40 N ATOM 522 CA HIS A 45 9.787 0.534 -2.455 1.00 0.35 C ATOM 523 C HIS A 45 9.792 -0.696 -3.352 1.00 0.32 C ATOM 524 O HIS A 45 9.784 -1.829 -2.871 1.00 0.32 O ATOM 525 CB HIS A 45 10.269 0.192 -1.037 1.00 0.45 C ATOM 526 CG HIS A 45 10.785 1.371 -0.262 1.00 0.49 C ATOM 527 ND1 HIS A 45 12.114 1.686 -0.075 1.00 0.64 N ATOM 528 CD2 HIS A 45 10.046 2.309 0.407 1.00 0.56 C ATOM 529 CE1 HIS A 45 12.182 2.795 0.670 1.00 0.80 C ATOM 530 NE2 HIS A 45 10.945 3.225 0.969 1.00 0.77 N ATOM 0 H HIS A 45 7.766 0.436 -1.996 1.00 0.40 H new ATOM 0 HA HIS A 45 10.468 1.260 -2.899 1.00 0.35 H new ATOM 0 HB2 HIS A 45 9.445 -0.260 -0.484 1.00 0.45 H new ATOM 0 HB3 HIS A 45 11.057 -0.558 -1.104 1.00 0.45 H new ATOM 0 HD1 HIS A 45 12.909 1.163 -0.442 1.00 0.64 H new ATOM 0 HD2 HIS A 45 8.969 2.338 0.487 1.00 0.56 H new ATOM 0 HE1 HIS A 45 13.097 3.274 0.985 1.00 0.80 H new ATOM 538 N LEU A 46 9.876 -0.493 -4.665 1.00 0.40 N ATOM 539 CA LEU A 46 10.109 -1.595 -5.604 1.00 0.46 C ATOM 540 C LEU A 46 11.386 -2.371 -5.254 1.00 0.39 C ATOM 541 O LEU A 46 11.458 -3.594 -5.337 1.00 0.58 O ATOM 542 CB LEU A 46 10.154 -0.995 -7.002 1.00 0.67 C ATOM 543 CG LEU A 46 10.261 -1.997 -8.173 1.00 0.97 C ATOM 544 CD1 LEU A 46 9.748 -3.416 -7.938 1.00 2.30 C ATOM 545 CD2 LEU A 46 9.305 -1.496 -9.233 1.00 1.06 C ATOM 0 H LEU A 46 9.787 0.423 -5.105 1.00 0.40 H new ATOM 0 HA LEU A 46 9.304 -2.328 -5.547 1.00 0.46 H new ATOM 0 HB2 LEU A 46 9.255 -0.395 -7.146 1.00 0.67 H new ATOM 0 HB3 LEU A 46 11.004 -0.314 -7.055 1.00 0.67 H new ATOM 0 HG LEU A 46 11.328 -2.049 -8.390 1.00 0.97 H new ATOM 0 HD11 LEU A 46 9.886 -4.007 -8.843 1.00 2.30 H new ATOM 0 HD12 LEU A 46 10.303 -3.872 -7.118 1.00 2.30 H new ATOM 0 HD13 LEU A 46 8.688 -3.383 -7.685 1.00 2.30 H new ATOM 0 HD21 LEU A 46 9.333 -2.165 -10.093 1.00 1.06 H new ATOM 0 HD22 LEU A 46 8.294 -1.469 -8.827 1.00 1.06 H new ATOM 0 HD23 LEU A 46 9.599 -0.493 -9.543 1.00 1.06 H new ATOM 557 N GLU A 47 12.364 -1.658 -4.722 1.00 0.34 N ATOM 558 CA GLU A 47 13.649 -2.237 -4.320 1.00 0.49 C ATOM 559 C GLU A 47 13.565 -3.160 -3.081 1.00 0.61 C ATOM 560 O GLU A 47 14.524 -3.875 -2.793 1.00 0.92 O ATOM 561 CB GLU A 47 14.701 -1.124 -4.215 1.00 0.60 C ATOM 562 CG GLU A 47 14.774 -0.321 -5.532 1.00 0.99 C ATOM 563 CD GLU A 47 14.141 1.075 -5.419 1.00 2.52 C ATOM 564 OE1 GLU A 47 12.962 1.191 -4.999 1.00 4.08 O ATOM 565 OE2 GLU A 47 14.822 2.062 -5.794 1.00 2.86 O ATOM 0 H GLU A 47 12.295 -0.654 -4.553 1.00 0.34 H new ATOM 0 HA GLU A 47 13.972 -2.925 -5.102 1.00 0.49 H new ATOM 0 HB2 GLU A 47 14.452 -0.457 -3.389 1.00 0.60 H new ATOM 0 HB3 GLU A 47 15.676 -1.557 -3.992 1.00 0.60 H new ATOM 0 HG2 GLU A 47 15.817 -0.218 -5.831 1.00 0.99 H new ATOM 0 HG3 GLU A 47 14.270 -0.880 -6.320 1.00 0.99 H new ATOM 572 N ASP A 48 12.405 -3.244 -2.415 1.00 0.40 N ATOM 573 CA ASP A 48 12.028 -4.337 -1.495 1.00 0.36 C ATOM 574 C ASP A 48 10.739 -5.078 -1.927 1.00 0.31 C ATOM 575 O ASP A 48 10.222 -5.920 -1.194 1.00 0.37 O ATOM 576 CB ASP A 48 11.877 -3.783 -0.065 1.00 0.46 C ATOM 577 CG ASP A 48 12.559 -4.648 0.999 1.00 1.12 C ATOM 578 OD1 ASP A 48 12.506 -5.900 0.945 1.00 1.81 O ATOM 579 OD2 ASP A 48 13.186 -4.069 1.920 1.00 2.03 O ATOM 0 H ASP A 48 11.678 -2.534 -2.501 1.00 0.40 H new ATOM 0 HA ASP A 48 12.830 -5.074 -1.526 1.00 0.36 H new ATOM 0 HB2 ASP A 48 12.295 -2.777 -0.027 1.00 0.46 H new ATOM 0 HB3 ASP A 48 10.817 -3.697 0.173 1.00 0.46 H new ATOM 584 N GLN A 49 10.169 -4.718 -3.084 1.00 0.28 N ATOM 585 CA GLN A 49 8.802 -5.024 -3.522 1.00 0.30 C ATOM 586 C GLN A 49 7.734 -4.686 -2.454 1.00 0.28 C ATOM 587 O GLN A 49 6.728 -5.382 -2.313 1.00 0.39 O ATOM 588 CB GLN A 49 8.695 -6.450 -4.083 1.00 0.41 C ATOM 589 CG GLN A 49 9.716 -6.829 -5.175 1.00 0.49 C ATOM 590 CD GLN A 49 11.092 -7.254 -4.658 1.00 1.58 C ATOM 591 OE1 GLN A 49 11.290 -8.362 -4.168 1.00 1.85 O ATOM 592 NE2 GLN A 49 12.101 -6.417 -4.773 1.00 2.82 N ATOM 0 H GLN A 49 10.680 -4.174 -3.779 1.00 0.28 H new ATOM 0 HA GLN A 49 8.573 -4.356 -4.352 1.00 0.30 H new ATOM 0 HB2 GLN A 49 8.801 -7.152 -3.256 1.00 0.41 H new ATOM 0 HB3 GLN A 49 7.693 -6.584 -4.489 1.00 0.41 H new ATOM 0 HG2 GLN A 49 9.302 -7.642 -5.771 1.00 0.49 H new ATOM 0 HG3 GLN A 49 9.843 -5.977 -5.843 1.00 0.49 H new ATOM 0 HE21 GLN A 49 11.953 -5.493 -5.178 1.00 2.82 H new ATOM 0 HE22 GLN A 49 13.031 -6.693 -4.457 1.00 2.82 H new ATOM 601 N MET A 50 7.975 -3.620 -1.684 1.00 0.27 N ATOM 602 CA MET A 50 7.205 -3.222 -0.505 1.00 0.29 C ATOM 603 C MET A 50 6.449 -1.894 -0.694 1.00 0.28 C ATOM 604 O MET A 50 6.821 -1.047 -1.509 1.00 0.35 O ATOM 605 CB MET A 50 8.153 -3.178 0.706 1.00 0.35 C ATOM 606 CG MET A 50 7.492 -2.766 2.030 1.00 0.44 C ATOM 607 SD MET A 50 8.390 -3.263 3.518 1.00 0.87 S ATOM 608 CE MET A 50 7.909 -5.011 3.533 1.00 0.64 C ATOM 0 H MET A 50 8.748 -2.983 -1.876 1.00 0.27 H new ATOM 0 HA MET A 50 6.425 -3.964 -0.336 1.00 0.29 H new ATOM 0 HB2 MET A 50 8.603 -4.163 0.832 1.00 0.35 H new ATOM 0 HB3 MET A 50 8.964 -2.482 0.489 1.00 0.35 H new ATOM 0 HG2 MET A 50 7.375 -1.682 2.039 1.00 0.44 H new ATOM 0 HG3 MET A 50 6.491 -3.195 2.068 1.00 0.44 H new ATOM 0 HE1 MET A 50 7.332 -5.222 4.434 1.00 0.64 H new ATOM 0 HE2 MET A 50 7.302 -5.229 2.654 1.00 0.64 H new ATOM 0 HE3 MET A 50 8.803 -5.634 3.520 1.00 0.64 H new ATOM 618 N VAL A 51 5.400 -1.684 0.103 1.00 0.23 N ATOM 619 CA VAL A 51 4.530 -0.505 0.098 1.00 0.28 C ATOM 620 C VAL A 51 4.283 -0.037 1.533 1.00 0.25 C ATOM 621 O VAL A 51 3.817 -0.826 2.356 1.00 0.29 O ATOM 622 CB VAL A 51 3.171 -0.812 -0.574 1.00 0.39 C ATOM 623 CG1 VAL A 51 2.597 0.477 -1.145 1.00 0.64 C ATOM 624 CG2 VAL A 51 3.248 -1.796 -1.737 1.00 0.73 C ATOM 0 H VAL A 51 5.119 -2.367 0.806 1.00 0.23 H new ATOM 0 HA VAL A 51 5.031 0.278 -0.472 1.00 0.28 H new ATOM 0 HB VAL A 51 2.557 -1.257 0.209 1.00 0.39 H new ATOM 0 HG11 VAL A 51 1.639 0.269 -1.621 1.00 0.64 H new ATOM 0 HG12 VAL A 51 2.454 1.199 -0.341 1.00 0.64 H new ATOM 0 HG13 VAL A 51 3.287 0.887 -1.883 1.00 0.64 H new ATOM 0 HG21 VAL A 51 2.251 -1.953 -2.148 1.00 0.73 H new ATOM 0 HG22 VAL A 51 3.900 -1.393 -2.512 1.00 0.73 H new ATOM 0 HG23 VAL A 51 3.648 -2.746 -1.384 1.00 0.73 H new ATOM 634 N LEU A 52 4.563 1.235 1.826 1.00 0.30 N ATOM 635 CA LEU A 52 4.189 1.903 3.074 1.00 0.28 C ATOM 636 C LEU A 52 2.975 2.798 2.855 1.00 0.24 C ATOM 637 O LEU A 52 2.903 3.539 1.871 1.00 0.27 O ATOM 638 CB LEU A 52 5.328 2.740 3.676 1.00 0.30 C ATOM 639 CG LEU A 52 6.577 1.943 4.108 1.00 0.41 C ATOM 640 CD1 LEU A 52 7.573 1.690 2.975 1.00 0.95 C ATOM 641 CD2 LEU A 52 7.325 2.715 5.194 1.00 0.94 C ATOM 0 H LEU A 52 5.070 1.845 1.184 1.00 0.30 H new ATOM 0 HA LEU A 52 3.954 1.110 3.783 1.00 0.28 H new ATOM 0 HB2 LEU A 52 5.631 3.490 2.945 1.00 0.30 H new ATOM 0 HB3 LEU A 52 4.943 3.277 4.543 1.00 0.30 H new ATOM 0 HG LEU A 52 6.204 0.980 4.457 1.00 0.41 H new ATOM 0 HD11 LEU A 52 8.423 1.125 3.357 1.00 0.95 H new ATOM 0 HD12 LEU A 52 7.086 1.122 2.183 1.00 0.95 H new ATOM 0 HD13 LEU A 52 7.921 2.643 2.577 1.00 0.95 H new ATOM 0 HD21 LEU A 52 8.207 2.152 5.499 1.00 0.94 H new ATOM 0 HD22 LEU A 52 7.631 3.686 4.805 1.00 0.94 H new ATOM 0 HD23 LEU A 52 6.671 2.859 6.054 1.00 0.94 H new ATOM 653 N VAL A 53 2.036 2.738 3.797 1.00 0.23 N ATOM 654 CA VAL A 53 0.770 3.464 3.764 1.00 0.23 C ATOM 655 C VAL A 53 0.544 4.073 5.145 1.00 0.25 C ATOM 656 O VAL A 53 0.285 3.353 6.107 1.00 0.26 O ATOM 657 CB VAL A 53 -0.384 2.533 3.327 1.00 0.23 C ATOM 658 CG1 VAL A 53 -1.645 3.356 3.037 1.00 0.28 C ATOM 659 CG2 VAL A 53 -0.038 1.716 2.073 1.00 0.23 C ATOM 0 H VAL A 53 2.140 2.162 4.633 1.00 0.23 H new ATOM 0 HA VAL A 53 0.801 4.266 3.026 1.00 0.23 H new ATOM 0 HB VAL A 53 -0.554 1.841 4.151 1.00 0.23 H new ATOM 0 HG11 VAL A 53 -2.451 2.690 2.730 1.00 0.28 H new ATOM 0 HG12 VAL A 53 -1.942 3.895 3.936 1.00 0.28 H new ATOM 0 HG13 VAL A 53 -1.439 4.068 2.238 1.00 0.28 H new ATOM 0 HG21 VAL A 53 -0.882 1.079 1.809 1.00 0.23 H new ATOM 0 HG22 VAL A 53 0.178 2.393 1.246 1.00 0.23 H new ATOM 0 HG23 VAL A 53 0.836 1.096 2.272 1.00 0.23 H new ATOM 669 N HIS A 54 0.685 5.390 5.250 1.00 0.28 N ATOM 670 CA HIS A 54 0.405 6.171 6.459 1.00 0.31 C ATOM 671 C HIS A 54 -1.095 6.524 6.505 1.00 0.34 C ATOM 672 O HIS A 54 -1.569 7.342 5.711 1.00 0.37 O ATOM 673 CB HIS A 54 1.304 7.418 6.472 1.00 0.34 C ATOM 674 CG HIS A 54 2.783 7.104 6.495 1.00 0.29 C ATOM 675 ND1 HIS A 54 3.608 7.183 7.590 1.00 0.41 N ATOM 676 CD2 HIS A 54 3.554 6.671 5.448 1.00 0.36 C ATOM 677 CE1 HIS A 54 4.837 6.781 7.227 1.00 0.56 C ATOM 678 NE2 HIS A 54 4.863 6.480 5.917 1.00 0.49 N ATOM 0 H HIS A 54 1.008 5.966 4.473 1.00 0.28 H new ATOM 0 HA HIS A 54 0.630 5.593 7.355 1.00 0.31 H new ATOM 0 HB2 HIS A 54 1.084 8.022 5.592 1.00 0.34 H new ATOM 0 HB3 HIS A 54 1.057 8.023 7.344 1.00 0.34 H new ATOM 0 HD2 HIS A 54 3.213 6.505 4.437 1.00 0.36 H new ATOM 0 HE1 HIS A 54 5.684 6.710 7.893 1.00 0.56 H new ATOM 0 HE2 HIS A 54 5.671 6.175 5.374 1.00 0.49 H new ATOM 686 N THR A 55 -1.872 5.856 7.363 1.00 0.41 N ATOM 687 CA THR A 55 -3.346 5.843 7.293 1.00 0.40 C ATOM 688 C THR A 55 -4.055 5.596 8.635 1.00 0.51 C ATOM 689 O THR A 55 -3.485 5.010 9.554 1.00 0.65 O ATOM 690 CB THR A 55 -3.771 4.787 6.262 1.00 0.35 C ATOM 691 OG1 THR A 55 -5.155 4.803 6.062 1.00 0.36 O ATOM 692 CG2 THR A 55 -3.398 3.346 6.616 1.00 0.42 C ATOM 0 H THR A 55 -1.498 5.303 8.134 1.00 0.41 H new ATOM 0 HA THR A 55 -3.657 6.844 6.996 1.00 0.40 H new ATOM 0 HB THR A 55 -3.218 5.073 5.367 1.00 0.35 H new ATOM 0 HG1 THR A 55 -5.485 5.723 6.131 1.00 0.36 H new ATOM 0 HG21 THR A 55 -3.741 2.677 5.827 1.00 0.42 H new ATOM 0 HG22 THR A 55 -2.316 3.264 6.716 1.00 0.42 H new ATOM 0 HG23 THR A 55 -3.871 3.069 7.558 1.00 0.42 H new ATOM 700 N THR A 56 -5.320 6.018 8.741 1.00 0.49 N ATOM 701 CA THR A 56 -6.271 5.603 9.802 1.00 0.49 C ATOM 702 C THR A 56 -7.082 4.327 9.483 1.00 0.50 C ATOM 703 O THR A 56 -7.874 3.881 10.320 1.00 0.63 O ATOM 704 CB THR A 56 -7.255 6.735 10.154 1.00 0.54 C ATOM 705 OG1 THR A 56 -8.033 7.042 9.019 1.00 0.68 O ATOM 706 CG2 THR A 56 -6.572 8.028 10.569 1.00 0.54 C ATOM 0 H THR A 56 -5.731 6.675 8.078 1.00 0.49 H new ATOM 0 HA THR A 56 -5.630 5.372 10.652 1.00 0.49 H new ATOM 0 HB THR A 56 -7.846 6.367 10.993 1.00 0.54 H new ATOM 0 HG1 THR A 56 -8.662 7.761 9.238 1.00 0.68 H new ATOM 0 HG21 THR A 56 -7.326 8.779 10.802 1.00 0.54 H new ATOM 0 HG22 THR A 56 -5.956 7.847 11.450 1.00 0.54 H new ATOM 0 HG23 THR A 56 -5.944 8.386 9.753 1.00 0.54 H new ATOM 714 N LEU A 57 -6.924 3.734 8.292 1.00 0.44 N ATOM 715 CA LEU A 57 -7.669 2.549 7.827 1.00 0.45 C ATOM 716 C LEU A 57 -7.205 1.239 8.503 1.00 0.45 C ATOM 717 O LEU A 57 -6.040 1.149 8.903 1.00 0.49 O ATOM 718 CB LEU A 57 -7.510 2.424 6.296 1.00 0.45 C ATOM 719 CG LEU A 57 -8.077 3.590 5.462 1.00 0.50 C ATOM 720 CD1 LEU A 57 -7.875 3.295 3.975 1.00 0.54 C ATOM 721 CD2 LEU A 57 -9.558 3.816 5.716 1.00 0.59 C ATOM 0 H LEU A 57 -6.254 4.074 7.602 1.00 0.44 H new ATOM 0 HA LEU A 57 -8.714 2.693 8.102 1.00 0.45 H new ATOM 0 HB2 LEU A 57 -6.449 2.322 6.068 1.00 0.45 H new ATOM 0 HB3 LEU A 57 -7.996 1.503 5.974 1.00 0.45 H new ATOM 0 HG LEU A 57 -7.542 4.492 5.760 1.00 0.50 H new ATOM 0 HD11 LEU A 57 -8.275 4.118 3.383 1.00 0.54 H new ATOM 0 HD12 LEU A 57 -6.811 3.183 3.768 1.00 0.54 H new ATOM 0 HD13 LEU A 57 -8.395 2.373 3.713 1.00 0.54 H new ATOM 0 HD21 LEU A 57 -9.909 4.648 5.105 1.00 0.59 H new ATOM 0 HD22 LEU A 57 -10.113 2.915 5.456 1.00 0.59 H new ATOM 0 HD23 LEU A 57 -9.715 4.048 6.769 1.00 0.59 H new ATOM 733 N PRO A 58 -8.044 0.183 8.586 1.00 0.45 N ATOM 734 CA PRO A 58 -7.629 -1.143 9.049 1.00 0.45 C ATOM 735 C PRO A 58 -6.820 -1.854 7.962 1.00 0.40 C ATOM 736 O PRO A 58 -7.150 -1.730 6.782 1.00 0.43 O ATOM 737 CB PRO A 58 -8.925 -1.918 9.349 1.00 0.50 C ATOM 738 CG PRO A 58 -10.051 -0.890 9.194 1.00 0.52 C ATOM 739 CD PRO A 58 -9.440 0.080 8.188 1.00 0.47 C ATOM 0 HA PRO A 58 -6.995 -1.076 9.933 1.00 0.45 H new ATOM 0 HB2 PRO A 58 -9.055 -2.751 8.659 1.00 0.50 H new ATOM 0 HB3 PRO A 58 -8.910 -2.337 10.355 1.00 0.50 H new ATOM 0 HG2 PRO A 58 -10.971 -1.342 8.822 1.00 0.52 H new ATOM 0 HG3 PRO A 58 -10.294 -0.403 10.138 1.00 0.52 H new ATOM 0 HD2 PRO A 58 -9.536 -0.293 7.168 1.00 0.47 H new ATOM 0 HD3 PRO A 58 -9.935 1.051 8.221 1.00 0.47 H new ATOM 747 N SER A 59 -5.826 -2.679 8.307 1.00 0.35 N ATOM 748 CA SER A 59 -5.059 -3.417 7.280 1.00 0.30 C ATOM 749 C SER A 59 -5.924 -4.347 6.417 1.00 0.32 C ATOM 750 O SER A 59 -5.615 -4.518 5.239 1.00 0.38 O ATOM 751 CB SER A 59 -3.849 -4.179 7.834 1.00 0.33 C ATOM 752 OG SER A 59 -3.883 -4.419 9.234 1.00 0.65 O ATOM 0 H SER A 59 -5.532 -2.855 9.268 1.00 0.35 H new ATOM 0 HA SER A 59 -4.676 -2.627 6.634 1.00 0.30 H new ATOM 0 HB2 SER A 59 -3.773 -5.136 7.318 1.00 0.33 H new ATOM 0 HB3 SER A 59 -2.945 -3.617 7.598 1.00 0.33 H new ATOM 0 HG SER A 59 -3.078 -4.909 9.501 1.00 0.65 H new ATOM 758 N GLN A 60 -7.051 -4.832 6.948 1.00 0.36 N ATOM 759 CA GLN A 60 -8.089 -5.567 6.206 1.00 0.46 C ATOM 760 C GLN A 60 -8.626 -4.774 4.999 1.00 0.45 C ATOM 761 O GLN A 60 -8.956 -5.347 3.961 1.00 0.54 O ATOM 762 CB GLN A 60 -9.264 -5.921 7.138 1.00 0.60 C ATOM 763 CG GLN A 60 -8.858 -6.662 8.422 1.00 0.77 C ATOM 764 CD GLN A 60 -8.443 -5.731 9.541 1.00 1.56 C ATOM 765 OE1 GLN A 60 -9.235 -4.965 10.066 1.00 2.51 O ATOM 766 NE2 GLN A 60 -7.197 -5.722 9.927 1.00 2.56 N ATOM 0 H GLN A 60 -7.276 -4.722 7.937 1.00 0.36 H new ATOM 0 HA GLN A 60 -7.619 -6.475 5.829 1.00 0.46 H new ATOM 0 HB2 GLN A 60 -9.783 -5.003 7.412 1.00 0.60 H new ATOM 0 HB3 GLN A 60 -9.975 -6.537 6.587 1.00 0.60 H new ATOM 0 HG2 GLN A 60 -9.693 -7.276 8.759 1.00 0.77 H new ATOM 0 HG3 GLN A 60 -8.035 -7.340 8.198 1.00 0.77 H new ATOM 0 HE21 GLN A 60 -6.525 -6.357 9.496 1.00 2.56 H new ATOM 0 HE22 GLN A 60 -6.895 -5.080 10.660 1.00 2.56 H new ATOM 775 N GLU A 61 -8.687 -3.447 5.122 1.00 0.43 N ATOM 776 CA GLU A 61 -9.188 -2.523 4.105 1.00 0.47 C ATOM 777 C GLU A 61 -8.095 -2.150 3.097 1.00 0.44 C ATOM 778 O GLU A 61 -8.325 -2.202 1.888 1.00 0.48 O ATOM 779 CB GLU A 61 -9.756 -1.295 4.835 1.00 0.54 C ATOM 780 CG GLU A 61 -10.671 -0.436 3.966 1.00 0.92 C ATOM 781 CD GLU A 61 -11.504 0.591 4.751 1.00 1.49 C ATOM 782 OE1 GLU A 61 -11.980 0.295 5.873 1.00 2.11 O ATOM 783 OE2 GLU A 61 -11.809 1.677 4.213 1.00 2.57 O ATOM 0 H GLU A 61 -8.376 -2.968 5.967 1.00 0.43 H new ATOM 0 HA GLU A 61 -9.975 -2.994 3.517 1.00 0.47 H new ATOM 0 HB2 GLU A 61 -10.310 -1.629 5.712 1.00 0.54 H new ATOM 0 HB3 GLU A 61 -8.929 -0.682 5.194 1.00 0.54 H new ATOM 0 HG2 GLU A 61 -10.064 0.091 3.230 1.00 0.92 H new ATOM 0 HG3 GLU A 61 -11.347 -1.089 3.413 1.00 0.92 H new ATOM 790 N VAL A 62 -6.878 -1.854 3.573 1.00 0.38 N ATOM 791 CA VAL A 62 -5.729 -1.496 2.741 1.00 0.33 C ATOM 792 C VAL A 62 -5.278 -2.684 1.903 1.00 0.28 C ATOM 793 O VAL A 62 -4.983 -2.503 0.728 1.00 0.26 O ATOM 794 CB VAL A 62 -4.541 -0.992 3.588 1.00 0.32 C ATOM 795 CG1 VAL A 62 -3.570 -0.210 2.707 1.00 0.34 C ATOM 796 CG2 VAL A 62 -4.927 -0.072 4.748 1.00 0.40 C ATOM 0 H VAL A 62 -6.664 -1.858 4.570 1.00 0.38 H new ATOM 0 HA VAL A 62 -6.054 -0.688 2.085 1.00 0.33 H new ATOM 0 HB VAL A 62 -4.099 -1.895 4.010 1.00 0.32 H new ATOM 0 HG11 VAL A 62 -2.734 0.143 3.311 1.00 0.34 H new ATOM 0 HG12 VAL A 62 -3.197 -0.857 1.913 1.00 0.34 H new ATOM 0 HG13 VAL A 62 -4.085 0.644 2.267 1.00 0.34 H new ATOM 0 HG21 VAL A 62 -4.029 0.232 5.286 1.00 0.40 H new ATOM 0 HG22 VAL A 62 -5.433 0.811 4.359 1.00 0.40 H new ATOM 0 HG23 VAL A 62 -5.594 -0.603 5.427 1.00 0.40 H new ATOM 806 N GLN A 63 -5.303 -3.906 2.447 1.00 0.29 N ATOM 807 CA GLN A 63 -5.070 -5.114 1.656 1.00 0.30 C ATOM 808 C GLN A 63 -6.025 -5.190 0.469 1.00 0.35 C ATOM 809 O GLN A 63 -5.558 -5.437 -0.632 1.00 0.37 O ATOM 810 CB GLN A 63 -5.190 -6.371 2.529 1.00 0.32 C ATOM 811 CG GLN A 63 -4.796 -7.589 1.674 1.00 0.44 C ATOM 812 CD GLN A 63 -4.785 -8.909 2.426 1.00 0.63 C ATOM 813 OE1 GLN A 63 -4.386 -9.006 3.581 1.00 1.18 O ATOM 814 NE2 GLN A 63 -5.160 -9.983 1.771 1.00 1.27 N ATOM 0 H GLN A 63 -5.483 -4.082 3.435 1.00 0.29 H new ATOM 0 HA GLN A 63 -4.053 -5.064 1.266 1.00 0.30 H new ATOM 0 HB2 GLN A 63 -4.540 -6.292 3.401 1.00 0.32 H new ATOM 0 HB3 GLN A 63 -6.209 -6.480 2.900 1.00 0.32 H new ATOM 0 HG2 GLN A 63 -5.489 -7.668 0.836 1.00 0.44 H new ATOM 0 HG3 GLN A 63 -3.805 -7.417 1.253 1.00 0.44 H new ATOM 0 HE21 GLN A 63 -5.492 -9.904 0.810 1.00 1.27 H new ATOM 0 HE22 GLN A 63 -5.119 -10.896 2.223 1.00 1.27 H new ATOM 823 N ALA A 64 -7.320 -4.921 0.632 1.00 0.41 N ATOM 824 CA ALA A 64 -8.260 -5.016 -0.476 1.00 0.46 C ATOM 825 C ALA A 64 -8.127 -3.819 -1.445 1.00 0.42 C ATOM 826 O ALA A 64 -8.461 -3.932 -2.628 1.00 0.49 O ATOM 827 CB ALA A 64 -9.661 -5.128 0.118 1.00 0.55 C ATOM 0 H ALA A 64 -7.737 -4.637 1.518 1.00 0.41 H new ATOM 0 HA ALA A 64 -8.045 -5.898 -1.079 1.00 0.46 H new ATOM 0 HB1 ALA A 64 -10.393 -5.201 -0.687 1.00 0.55 H new ATOM 0 HB2 ALA A 64 -9.720 -6.018 0.745 1.00 0.55 H new ATOM 0 HB3 ALA A 64 -9.872 -4.245 0.721 1.00 0.55 H new ATOM 833 N LEU A 65 -7.600 -2.683 -0.968 1.00 0.37 N ATOM 834 CA LEU A 65 -7.220 -1.542 -1.800 1.00 0.38 C ATOM 835 C LEU A 65 -5.990 -1.837 -2.682 1.00 0.33 C ATOM 836 O LEU A 65 -5.946 -1.469 -3.858 1.00 0.40 O ATOM 837 CB LEU A 65 -6.998 -0.312 -0.911 1.00 0.45 C ATOM 838 CG LEU A 65 -8.308 0.338 -0.423 1.00 0.59 C ATOM 839 CD1 LEU A 65 -8.005 1.352 0.675 1.00 0.68 C ATOM 840 CD2 LEU A 65 -9.041 1.065 -1.553 1.00 0.70 C ATOM 0 H LEU A 65 -7.424 -2.532 0.025 1.00 0.37 H new ATOM 0 HA LEU A 65 -8.038 -1.339 -2.491 1.00 0.38 H new ATOM 0 HB2 LEU A 65 -6.401 -0.602 -0.046 1.00 0.45 H new ATOM 0 HB3 LEU A 65 -6.419 0.427 -1.465 1.00 0.45 H new ATOM 0 HG LEU A 65 -8.944 -0.464 -0.049 1.00 0.59 H new ATOM 0 HD11 LEU A 65 -8.935 1.808 1.016 1.00 0.68 H new ATOM 0 HD12 LEU A 65 -7.520 0.849 1.511 1.00 0.68 H new ATOM 0 HD13 LEU A 65 -7.344 2.125 0.284 1.00 0.68 H new ATOM 0 HD21 LEU A 65 -9.958 1.508 -1.166 1.00 0.70 H new ATOM 0 HD22 LEU A 65 -8.401 1.850 -1.956 1.00 0.70 H new ATOM 0 HD23 LEU A 65 -9.287 0.355 -2.343 1.00 0.70 H new ATOM 852 N LEU A 66 -5.009 -2.538 -2.117 1.00 0.26 N ATOM 853 CA LEU A 66 -3.817 -3.061 -2.793 1.00 0.32 C ATOM 854 C LEU A 66 -4.172 -4.210 -3.756 1.00 0.36 C ATOM 855 O LEU A 66 -3.771 -4.194 -4.912 1.00 0.47 O ATOM 856 CB LEU A 66 -2.810 -3.517 -1.717 1.00 0.32 C ATOM 857 CG LEU A 66 -2.208 -2.360 -0.892 1.00 0.33 C ATOM 858 CD1 LEU A 66 -1.728 -2.856 0.471 1.00 0.29 C ATOM 859 CD2 LEU A 66 -1.018 -1.731 -1.618 1.00 0.42 C ATOM 0 H LEU A 66 -5.022 -2.770 -1.124 1.00 0.26 H new ATOM 0 HA LEU A 66 -3.370 -2.277 -3.404 1.00 0.32 H new ATOM 0 HB2 LEU A 66 -3.307 -4.212 -1.040 1.00 0.32 H new ATOM 0 HB3 LEU A 66 -2.001 -4.065 -2.200 1.00 0.32 H new ATOM 0 HG LEU A 66 -2.995 -1.617 -0.761 1.00 0.33 H new ATOM 0 HD11 LEU A 66 -1.308 -2.023 1.034 1.00 0.29 H new ATOM 0 HD12 LEU A 66 -2.569 -3.278 1.021 1.00 0.29 H new ATOM 0 HD13 LEU A 66 -0.964 -3.621 0.331 1.00 0.29 H new ATOM 0 HD21 LEU A 66 -0.612 -0.918 -1.015 1.00 0.42 H new ATOM 0 HD22 LEU A 66 -0.247 -2.486 -1.775 1.00 0.42 H new ATOM 0 HD23 LEU A 66 -1.345 -1.340 -2.581 1.00 0.42 H new ATOM 871 N GLU A 67 -4.988 -5.171 -3.328 1.00 0.36 N ATOM 872 CA GLU A 67 -5.495 -6.293 -4.134 1.00 0.50 C ATOM 873 C GLU A 67 -6.322 -5.826 -5.345 1.00 0.49 C ATOM 874 O GLU A 67 -6.235 -6.419 -6.423 1.00 0.58 O ATOM 875 CB GLU A 67 -6.357 -7.175 -3.215 1.00 0.67 C ATOM 876 CG GLU A 67 -5.512 -8.083 -2.308 1.00 0.65 C ATOM 877 CD GLU A 67 -6.359 -8.970 -1.385 1.00 1.72 C ATOM 878 OE1 GLU A 67 -7.447 -8.551 -0.931 1.00 2.94 O ATOM 879 OE2 GLU A 67 -5.922 -10.110 -1.075 1.00 2.30 O ATOM 0 H GLU A 67 -5.332 -5.195 -2.368 1.00 0.36 H new ATOM 0 HA GLU A 67 -4.647 -6.847 -4.537 1.00 0.50 H new ATOM 0 HB2 GLU A 67 -6.991 -6.539 -2.597 1.00 0.67 H new ATOM 0 HB3 GLU A 67 -7.019 -7.790 -3.824 1.00 0.67 H new ATOM 0 HG2 GLU A 67 -4.877 -8.716 -2.928 1.00 0.65 H new ATOM 0 HG3 GLU A 67 -4.850 -7.465 -1.701 1.00 0.65 H new ATOM 886 N GLY A 68 -7.050 -4.711 -5.203 1.00 0.46 N ATOM 887 CA GLY A 68 -7.792 -4.035 -6.278 1.00 0.53 C ATOM 888 C GLY A 68 -6.926 -3.473 -7.419 1.00 0.53 C ATOM 889 O GLY A 68 -7.470 -2.988 -8.414 1.00 0.64 O ATOM 0 H GLY A 68 -7.143 -4.237 -4.305 1.00 0.46 H new ATOM 0 HA2 GLY A 68 -8.509 -4.739 -6.701 1.00 0.53 H new ATOM 0 HA3 GLY A 68 -8.366 -3.217 -5.843 1.00 0.53 H new ATOM 893 N THR A 69 -5.595 -3.562 -7.318 1.00 0.51 N ATOM 894 CA THR A 69 -4.631 -3.258 -8.400 1.00 0.62 C ATOM 895 C THR A 69 -4.426 -4.447 -9.355 1.00 0.75 C ATOM 896 O THR A 69 -3.750 -4.321 -10.374 1.00 0.95 O ATOM 897 CB THR A 69 -3.291 -2.747 -7.827 1.00 0.67 C ATOM 898 OG1 THR A 69 -2.582 -3.762 -7.158 1.00 0.90 O ATOM 899 CG2 THR A 69 -3.553 -1.571 -6.888 1.00 0.77 C ATOM 0 H THR A 69 -5.137 -3.857 -6.456 1.00 0.51 H new ATOM 0 HA THR A 69 -5.065 -2.456 -8.997 1.00 0.62 H new ATOM 0 HB THR A 69 -2.670 -2.420 -8.661 1.00 0.67 H new ATOM 0 HG1 THR A 69 -2.865 -3.795 -6.220 1.00 0.90 H new ATOM 0 HG21 THR A 69 -2.607 -1.211 -6.484 1.00 0.77 H new ATOM 0 HG22 THR A 69 -4.042 -0.768 -7.439 1.00 0.77 H new ATOM 0 HG23 THR A 69 -4.197 -1.895 -6.070 1.00 0.77 H new ATOM 907 N GLY A 70 -5.044 -5.602 -9.061 1.00 0.73 N ATOM 908 CA GLY A 70 -4.945 -6.837 -9.852 1.00 0.87 C ATOM 909 C GLY A 70 -3.708 -7.686 -9.528 1.00 0.71 C ATOM 910 O GLY A 70 -3.301 -8.512 -10.344 1.00 0.90 O ATOM 0 H GLY A 70 -5.644 -5.704 -8.242 1.00 0.73 H new ATOM 0 HA2 GLY A 70 -5.839 -7.437 -9.684 1.00 0.87 H new ATOM 0 HA3 GLY A 70 -4.929 -6.578 -10.911 1.00 0.87 H new ATOM 914 N ARG A 71 -3.084 -7.468 -8.364 1.00 0.46 N ATOM 915 CA ARG A 71 -1.799 -8.033 -7.943 1.00 0.36 C ATOM 916 C ARG A 71 -1.920 -8.649 -6.554 1.00 0.40 C ATOM 917 O ARG A 71 -2.703 -8.192 -5.723 1.00 0.62 O ATOM 918 CB ARG A 71 -0.748 -6.911 -7.905 1.00 0.59 C ATOM 919 CG ARG A 71 -0.523 -6.231 -9.262 1.00 1.39 C ATOM 920 CD ARG A 71 0.294 -4.957 -9.061 1.00 1.03 C ATOM 921 NE ARG A 71 0.496 -4.245 -10.330 1.00 1.03 N ATOM 922 CZ ARG A 71 1.480 -4.382 -11.195 1.00 1.26 C ATOM 923 NH1 ARG A 71 2.449 -5.242 -11.050 1.00 2.62 N ATOM 924 NH2 ARG A 71 1.497 -3.603 -12.230 1.00 1.25 N ATOM 0 H ARG A 71 -3.486 -6.858 -7.652 1.00 0.46 H new ATOM 0 HA ARG A 71 -1.502 -8.808 -8.650 1.00 0.36 H new ATOM 0 HB2 ARG A 71 -1.058 -6.159 -7.179 1.00 0.59 H new ATOM 0 HB3 ARG A 71 0.198 -7.323 -7.554 1.00 0.59 H new ATOM 0 HG2 ARG A 71 -0.001 -6.908 -9.938 1.00 1.39 H new ATOM 0 HG3 ARG A 71 -1.481 -5.993 -9.725 1.00 1.39 H new ATOM 0 HD2 ARG A 71 -0.216 -4.304 -8.353 1.00 1.03 H new ATOM 0 HD3 ARG A 71 1.261 -5.208 -8.625 1.00 1.03 H new ATOM 0 HE ARG A 71 -0.217 -3.557 -10.572 1.00 1.03 H new ATOM 0 HH11 ARG A 71 2.471 -5.853 -10.233 1.00 2.62 H new ATOM 0 HH12 ARG A 71 3.185 -5.304 -11.753 1.00 2.62 H new ATOM 0 HH21 ARG A 71 0.761 -2.908 -12.357 1.00 1.25 H new ATOM 0 HH22 ARG A 71 2.246 -3.685 -12.918 1.00 1.25 H new ATOM 938 N GLN A 72 -1.076 -9.637 -6.281 1.00 0.45 N ATOM 939 CA GLN A 72 -0.886 -10.163 -4.930 1.00 0.57 C ATOM 940 C GLN A 72 -0.327 -9.090 -3.992 1.00 0.52 C ATOM 941 O GLN A 72 0.588 -8.338 -4.333 1.00 0.53 O ATOM 942 CB GLN A 72 0.029 -11.393 -4.974 1.00 0.71 C ATOM 943 CG GLN A 72 0.192 -12.167 -3.651 1.00 1.47 C ATOM 944 CD GLN A 72 -1.051 -12.947 -3.219 1.00 1.84 C ATOM 945 OE1 GLN A 72 -1.986 -13.175 -3.977 1.00 2.86 O ATOM 946 NE2 GLN A 72 -1.109 -13.399 -1.988 1.00 2.56 N ATOM 0 H GLN A 72 -0.503 -10.098 -6.988 1.00 0.45 H new ATOM 0 HA GLN A 72 -1.856 -10.464 -4.534 1.00 0.57 H new ATOM 0 HB2 GLN A 72 -0.356 -12.080 -5.728 1.00 0.71 H new ATOM 0 HB3 GLN A 72 1.016 -11.074 -5.308 1.00 0.71 H new ATOM 0 HG2 GLN A 72 1.026 -12.862 -3.751 1.00 1.47 H new ATOM 0 HG3 GLN A 72 0.457 -11.463 -2.862 1.00 1.47 H new ATOM 0 HE21 GLN A 72 -0.340 -13.219 -1.342 1.00 2.56 H new ATOM 0 HE22 GLN A 72 -1.923 -13.930 -1.677 1.00 2.56 H new ATOM 955 N ALA A 73 -0.877 -9.110 -2.785 1.00 0.51 N ATOM 956 CA ALA A 73 -0.522 -8.284 -1.631 1.00 0.47 C ATOM 957 C ALA A 73 -0.507 -9.165 -0.367 1.00 0.54 C ATOM 958 O ALA A 73 -1.481 -9.866 -0.061 1.00 0.65 O ATOM 959 CB ALA A 73 -1.547 -7.151 -1.510 1.00 0.53 C ATOM 0 H ALA A 73 -1.640 -9.751 -2.568 1.00 0.51 H new ATOM 0 HA ALA A 73 0.469 -7.847 -1.752 1.00 0.47 H new ATOM 0 HB1 ALA A 73 -1.297 -6.524 -0.654 1.00 0.53 H new ATOM 0 HB2 ALA A 73 -1.531 -6.548 -2.418 1.00 0.53 H new ATOM 0 HB3 ALA A 73 -2.542 -7.574 -1.372 1.00 0.53 H new ATOM 965 N VAL A 74 0.601 -9.132 0.368 1.00 0.55 N ATOM 966 CA VAL A 74 0.827 -9.872 1.615 1.00 0.62 C ATOM 967 C VAL A 74 1.425 -8.913 2.625 1.00 0.59 C ATOM 968 O VAL A 74 2.501 -8.358 2.433 1.00 0.60 O ATOM 969 CB VAL A 74 1.770 -11.066 1.397 1.00 0.67 C ATOM 970 CG1 VAL A 74 2.214 -11.730 2.709 1.00 0.75 C ATOM 971 CG2 VAL A 74 1.089 -12.133 0.533 1.00 0.73 C ATOM 0 H VAL A 74 1.405 -8.564 0.102 1.00 0.55 H new ATOM 0 HA VAL A 74 -0.121 -10.272 1.976 1.00 0.62 H new ATOM 0 HB VAL A 74 2.653 -10.662 0.901 1.00 0.67 H new ATOM 0 HG11 VAL A 74 2.878 -12.566 2.487 1.00 0.75 H new ATOM 0 HG12 VAL A 74 2.741 -11.002 3.325 1.00 0.75 H new ATOM 0 HG13 VAL A 74 1.339 -12.095 3.247 1.00 0.75 H new ATOM 0 HG21 VAL A 74 1.769 -12.972 0.388 1.00 0.73 H new ATOM 0 HG22 VAL A 74 0.184 -12.482 1.031 1.00 0.73 H new ATOM 0 HG23 VAL A 74 0.828 -11.705 -0.435 1.00 0.73 H new ATOM 981 N LEU A 75 0.715 -8.697 3.717 1.00 0.57 N ATOM 982 CA LEU A 75 1.185 -7.835 4.790 1.00 0.54 C ATOM 983 C LEU A 75 2.391 -8.423 5.522 1.00 0.56 C ATOM 984 O LEU A 75 2.476 -9.627 5.766 1.00 0.74 O ATOM 985 CB LEU A 75 0.013 -7.523 5.699 1.00 0.61 C ATOM 986 CG LEU A 75 0.308 -6.464 6.777 1.00 0.60 C ATOM 987 CD1 LEU A 75 1.141 -5.256 6.346 1.00 1.16 C ATOM 988 CD2 LEU A 75 -1.010 -5.814 7.046 1.00 1.03 C ATOM 0 H LEU A 75 -0.201 -9.112 3.887 1.00 0.57 H new ATOM 0 HA LEU A 75 1.558 -6.898 4.376 1.00 0.54 H new ATOM 0 HB2 LEU A 75 -0.823 -7.180 5.089 1.00 0.61 H new ATOM 0 HB3 LEU A 75 -0.306 -8.443 6.189 1.00 0.61 H new ATOM 0 HG LEU A 75 0.832 -6.996 7.571 1.00 0.60 H new ATOM 0 HD11 LEU A 75 1.277 -4.586 7.195 1.00 1.16 H new ATOM 0 HD12 LEU A 75 2.114 -5.594 5.990 1.00 1.16 H new ATOM 0 HD13 LEU A 75 0.626 -4.726 5.545 1.00 1.16 H new ATOM 0 HD21 LEU A 75 -0.887 -5.043 7.807 1.00 1.03 H new ATOM 0 HD22 LEU A 75 -1.387 -5.362 6.129 1.00 1.03 H new ATOM 0 HD23 LEU A 75 -1.719 -6.562 7.399 1.00 1.03 H new ATOM 1000 N LYS A 76 3.318 -7.542 5.894 1.00 0.42 N ATOM 1001 CA LYS A 76 4.490 -7.878 6.708 1.00 0.37 C ATOM 1002 C LYS A 76 4.361 -7.424 8.162 1.00 0.40 C ATOM 1003 O LYS A 76 4.734 -8.180 9.058 1.00 0.51 O ATOM 1004 CB LYS A 76 5.766 -7.382 6.008 1.00 0.35 C ATOM 1005 CG LYS A 76 6.048 -8.091 4.668 1.00 0.44 C ATOM 1006 CD LYS A 76 6.227 -9.602 4.857 1.00 0.61 C ATOM 1007 CE LYS A 76 6.881 -10.266 3.644 1.00 1.60 C ATOM 1008 NZ LYS A 76 7.635 -11.463 4.077 1.00 1.51 N ATOM 0 H LYS A 76 3.277 -6.556 5.635 1.00 0.42 H new ATOM 0 HA LYS A 76 4.559 -8.963 6.784 1.00 0.37 H new ATOM 0 HB2 LYS A 76 5.681 -6.310 5.832 1.00 0.35 H new ATOM 0 HB3 LYS A 76 6.617 -7.529 6.674 1.00 0.35 H new ATOM 0 HG2 LYS A 76 5.226 -7.905 3.977 1.00 0.44 H new ATOM 0 HG3 LYS A 76 6.946 -7.671 4.215 1.00 0.44 H new ATOM 0 HD2 LYS A 76 6.837 -9.785 5.742 1.00 0.61 H new ATOM 0 HD3 LYS A 76 5.255 -10.061 5.039 1.00 0.61 H new ATOM 0 HE2 LYS A 76 6.119 -10.547 2.917 1.00 1.60 H new ATOM 0 HE3 LYS A 76 7.550 -9.562 3.149 1.00 1.60 H new ATOM 0 HZ1 LYS A 76 8.078 -11.912 3.250 1.00 1.51 H new ATOM 0 HZ2 LYS A 76 8.372 -11.183 4.755 1.00 1.51 H new ATOM 0 HZ3 LYS A 76 6.986 -12.137 4.530 1.00 1.51 H new ATOM 1022 N GLY A 77 3.775 -6.257 8.403 1.00 0.38 N ATOM 1023 CA GLY A 77 3.332 -5.787 9.709 1.00 0.41 C ATOM 1024 C GLY A 77 2.939 -4.309 9.683 1.00 0.53 C ATOM 1025 O GLY A 77 2.879 -3.671 8.630 1.00 0.51 O ATOM 0 H GLY A 77 3.588 -5.583 7.660 1.00 0.38 H new ATOM 0 HA2 GLY A 77 2.481 -6.383 10.039 1.00 0.41 H new ATOM 0 HA3 GLY A 77 4.128 -5.938 10.438 1.00 0.41 H new ATOM 1029 N MET A 78 2.687 -3.754 10.862 1.00 0.80 N ATOM 1030 CA MET A 78 2.555 -2.325 11.092 1.00 0.79 C ATOM 1031 C MET A 78 3.945 -1.695 11.261 1.00 0.86 C ATOM 1032 O MET A 78 4.858 -2.306 11.830 1.00 1.12 O ATOM 1033 CB MET A 78 1.635 -2.069 12.291 1.00 0.79 C ATOM 1034 CG MET A 78 0.229 -2.639 12.057 1.00 0.86 C ATOM 1035 SD MET A 78 -0.005 -4.321 12.703 1.00 1.22 S ATOM 1036 CE MET A 78 -1.430 -4.818 11.702 1.00 1.17 C ATOM 0 H MET A 78 2.565 -4.306 11.711 1.00 0.80 H new ATOM 0 HA MET A 78 2.090 -1.848 10.229 1.00 0.79 H new ATOM 0 HB2 MET A 78 2.067 -2.520 13.184 1.00 0.79 H new ATOM 0 HB3 MET A 78 1.567 -0.997 12.476 1.00 0.79 H new ATOM 0 HG2 MET A 78 -0.502 -1.978 12.522 1.00 0.86 H new ATOM 0 HG3 MET A 78 0.022 -2.640 10.987 1.00 0.86 H new ATOM 0 HE1 MET A 78 -1.742 -5.823 11.987 1.00 1.17 H new ATOM 0 HE2 MET A 78 -2.252 -4.122 11.868 1.00 1.17 H new ATOM 0 HE3 MET A 78 -1.155 -4.809 10.647 1.00 1.17 H new ATOM 1046 N GLY A 79 4.107 -0.492 10.719 1.00 0.86 N ATOM 1047 CA GLY A 79 5.390 0.206 10.579 1.00 1.05 C ATOM 1048 C GLY A 79 5.868 0.965 11.821 1.00 1.32 C ATOM 1049 O GLY A 79 5.292 0.854 12.908 1.00 2.21 O ATOM 0 H GLY A 79 3.323 0.047 10.351 1.00 0.86 H new ATOM 0 HA2 GLY A 79 6.152 -0.523 10.305 1.00 1.05 H new ATOM 0 HA3 GLY A 79 5.311 0.911 9.752 1.00 1.05 H new TER 1053 GLY A 79 HETATM 1054 CU CU1 A 101 5.914 -1.881 -14.523 1.00 1.42 CU