USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 55 THR OG1 : rot -86:sc= 1.88 USER MOD Set 1.2: A 57 SER OG : rot 3:sc= 0.625 USER MOD Set 2.1: A 22 THR OG1 : rot -65:sc= 1.43 USER MOD Set 2.2: A 25 ASN : amide:sc= 1.89 K(o=3.3,f=-8!) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -163:sc= 0 (180deg=-0.454) USER MOD Single : A 1 MET N :NH3+ 170:sc= 1.47 (180deg=1.33) USER MOD Single : A 2 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.29) USER MOD Single : A 6 LYS NZ :NH3+ -121:sc= -0.0186 (180deg=-0.421) USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= 0.904 (180deg=-0.51!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00511 USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 1.9 (180deg=1.61) USER MOD Single : A 29 LYS NZ :NH3+ 170:sc= 0.579 (180deg=0.51) USER MOD Single : A 31 GLN : amide:sc= -0.0364 K(o=-0.036,f=-1.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0067 X(o=-0.0067,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.561 K(o=0.56,f=-2.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.8) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.299 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 102:sc= 1.06 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.121 -7.127 -4.976 1.00 9.67 N ATOM 2 CA MET A 1 11.100 -7.683 -3.593 1.00 10.38 C ATOM 3 C MET A 1 9.728 -7.911 -3.079 1.00 9.62 C ATOM 4 O MET A 1 8.708 -7.464 -3.580 1.00 9.62 O ATOM 5 CB MET A 1 12.014 -6.836 -2.638 1.00 13.77 C ATOM 6 CG MET A 1 11.377 -5.565 -2.331 1.00 16.29 C ATOM 7 SD MET A 1 12.461 -4.221 -1.734 1.00 17.17 S ATOM 8 CE MET A 1 11.275 -2.787 -1.477 1.00 16.11 C ATOM 0 H1 MET A 1 12.089 -6.832 -5.217 1.00 9.67 H new ATOM 0 H2 MET A 1 10.804 -7.855 -5.648 1.00 9.67 H new ATOM 0 H3 MET A 1 10.485 -6.306 -5.030 1.00 9.67 H new ATOM 0 HA MET A 1 11.533 -8.682 -3.629 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.202 -7.389 -1.718 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.982 -6.662 -3.108 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.866 -5.216 -3.228 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.610 -5.743 -1.577 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.838 -1.856 -1.413 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.581 -2.734 -2.316 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.717 -2.938 -0.553 1.00 16.11 H new ATOM 20 N GLN A 2 9.672 -8.661 -1.967 1.00 9.27 N ATOM 21 CA GLN A 2 8.403 -9.046 -1.390 1.00 9.07 C ATOM 22 C GLN A 2 8.065 -8.105 -0.296 1.00 8.72 C ATOM 23 O GLN A 2 8.899 -7.727 0.558 1.00 8.22 O ATOM 24 CB GLN A 2 8.547 -10.498 -0.783 1.00 14.46 C ATOM 25 CG GLN A 2 7.436 -11.040 0.168 1.00 17.01 C ATOM 26 CD GLN A 2 7.890 -12.483 0.572 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.093 -13.408 0.308 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.127 -12.689 0.992 1.00 19.49 N ATOM 0 H GLN A 2 10.490 -9.003 -1.464 1.00 9.27 H new ATOM 0 HA GLN A 2 7.623 -9.027 -2.151 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.633 -11.195 -1.617 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.491 -10.534 -0.239 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.328 -10.403 1.046 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.468 -11.060 -0.332 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.736 -11.896 1.193 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.472 -13.641 1.115 1.00 19.49 H new ATOM 37 N ILE A 3 6.790 -7.647 -0.274 1.00 5.87 N ATOM 38 CA ILE A 3 6.286 -6.931 0.884 1.00 5.07 C ATOM 39 C ILE A 3 4.907 -7.350 1.214 1.00 4.01 C ATOM 40 O ILE A 3 4.185 -8.034 0.428 1.00 4.61 O ATOM 41 CB ILE A 3 6.266 -5.395 0.693 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.476 -4.994 -0.521 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.742 -4.859 0.701 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.351 -3.494 -0.666 1.00 10.83 C ATOM 0 H ILE A 3 6.119 -7.765 -1.033 1.00 5.87 H new ATOM 0 HA ILE A 3 6.977 -7.180 1.690 1.00 5.07 H new ATOM 0 HB ILE A 3 5.743 -4.924 1.525 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.954 -5.403 -1.412 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.480 -5.434 -0.463 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.737 -3.777 0.567 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.213 -5.105 1.653 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.302 -5.323 -0.111 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.771 -3.262 -1.559 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.848 -3.084 0.210 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.344 -3.053 -0.753 1.00 10.83 H new ATOM 56 N PHE A 4 4.565 -7.084 2.477 1.00 4.55 N ATOM 57 CA PHE A 4 3.370 -7.575 3.082 1.00 4.68 C ATOM 58 C PHE A 4 2.314 -6.457 3.320 1.00 5.30 C ATOM 59 O PHE A 4 2.588 -5.585 4.152 1.00 5.58 O ATOM 60 CB PHE A 4 3.561 -8.316 4.414 1.00 4.83 C ATOM 61 CG PHE A 4 4.593 -9.385 4.390 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.575 -10.414 3.414 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.621 -9.411 5.325 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.629 -11.307 3.307 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.680 -10.340 5.282 1.00 10.61 C ATOM 66 CZ PHE A 4 6.657 -11.282 4.250 1.00 8.90 C ATOM 0 H PHE A 4 5.134 -6.511 3.100 1.00 4.55 H new ATOM 0 HA PHE A 4 3.018 -8.295 2.343 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.828 -7.590 5.182 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.608 -8.757 4.708 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.730 -10.502 2.747 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.608 -8.684 6.123 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.655 -12.020 2.496 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.474 -10.325 6.014 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.454 -12.008 4.181 1.00 8.90 H new ATOM 76 N VAL A 5 1.155 -6.538 2.737 1.00 4.44 N ATOM 77 CA VAL A 5 0.162 -5.508 2.942 1.00 3.87 C ATOM 78 C VAL A 5 -0.910 -6.084 3.766 1.00 4.93 C ATOM 79 O VAL A 5 -1.683 -6.945 3.339 1.00 6.84 O ATOM 80 CB VAL A 5 -0.416 -4.968 1.588 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.563 -3.947 1.850 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.718 -4.325 0.735 1.00 9.13 C ATOM 0 H VAL A 5 0.869 -7.297 2.119 1.00 4.44 H new ATOM 0 HA VAL A 5 0.623 -4.655 3.441 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.833 -5.805 1.028 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.951 -3.584 0.898 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.364 -4.434 2.406 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.178 -3.108 2.429 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.303 -3.954 -0.202 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.164 -3.497 1.287 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.482 -5.073 0.523 1.00 9.13 H new ATOM 92 N LYS A 6 -0.978 -5.608 4.948 1.00 6.04 N ATOM 93 CA LYS A 6 -1.851 -6.174 6.027 1.00 6.12 C ATOM 94 C LYS A 6 -3.054 -5.242 6.163 1.00 6.57 C ATOM 95 O LYS A 6 -2.879 -4.032 6.245 1.00 5.76 O ATOM 96 CB LYS A 6 -1.134 -6.236 7.415 1.00 7.45 C ATOM 97 CG LYS A 6 -1.957 -6.962 8.453 1.00 11.12 C ATOM 98 CD LYS A 6 -1.308 -7.064 9.877 1.00 14.54 C ATOM 99 CE LYS A 6 -2.169 -7.929 10.746 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.008 -9.323 10.337 1.00 20.55 N ATOM 0 H LYS A 6 -0.437 -4.798 5.249 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.124 -7.193 5.751 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.172 -6.736 7.303 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.928 -5.223 7.761 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.919 -6.458 8.546 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.159 -7.970 8.092 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.305 -7.484 9.804 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.207 -6.072 10.316 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.889 -7.809 11.793 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.213 -7.629 10.659 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.931 -9.711 10.054 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.350 -9.375 9.533 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.629 -9.876 11.132 1.00 20.55 H new ATOM 114 N THR A 7 -4.252 -5.805 6.155 1.00 7.41 N ATOM 115 CA THR A 7 -5.502 -5.060 6.230 1.00 7.48 C ATOM 116 C THR A 7 -6.074 -4.920 7.664 1.00 8.75 C ATOM 117 O THR A 7 -5.556 -5.539 8.629 1.00 8.58 O ATOM 118 CB THR A 7 -6.545 -5.542 5.241 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.221 -6.685 5.710 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.850 -6.048 3.938 1.00 9.17 C ATOM 0 H THR A 7 -4.387 -6.814 6.095 1.00 7.41 H new ATOM 0 HA THR A 7 -5.230 -4.049 5.927 1.00 7.48 H new ATOM 0 HB THR A 7 -7.218 -4.699 5.086 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.886 -6.966 5.048 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.606 -6.393 3.233 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.280 -5.234 3.490 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.178 -6.871 4.180 1.00 9.17 H new ATOM 128 N LEU A 8 -7.128 -4.086 7.866 1.00 9.84 N ATOM 129 CA LEU A 8 -7.774 -3.947 9.170 1.00 14.15 C ATOM 130 C LEU A 8 -8.977 -4.870 9.317 1.00 17.37 C ATOM 131 O LEU A 8 -9.636 -4.945 10.319 1.00 17.01 O ATOM 132 CB LEU A 8 -8.151 -2.471 9.337 1.00 16.63 C ATOM 133 CG LEU A 8 -8.529 -2.002 10.791 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.376 -2.122 11.814 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.926 -0.521 10.797 1.00 18.59 C ATOM 0 H LEU A 8 -7.538 -3.506 7.134 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.089 -4.249 9.962 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -7.315 -1.864 8.990 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.994 -2.258 8.680 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.345 -2.664 11.081 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.719 -1.779 12.790 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.060 -3.163 11.885 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -6.536 -1.509 11.488 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.183 -0.217 11.812 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.091 0.081 10.439 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.786 -0.372 10.144 1.00 18.59 H new ATOM 147 N THR A 9 -9.237 -5.669 8.239 1.00 18.33 N ATOM 148 CA THR A 9 -10.404 -6.523 8.084 1.00 19.24 C ATOM 149 C THR A 9 -10.090 -7.980 7.854 1.00 19.48 C ATOM 150 O THR A 9 -10.903 -8.788 7.444 1.00 23.14 O ATOM 151 CB THR A 9 -11.247 -6.019 6.900 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.440 -5.783 5.750 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.994 -4.744 7.246 1.00 19.70 C ATOM 0 H THR A 9 -8.605 -5.721 7.440 1.00 18.33 H new ATOM 0 HA THR A 9 -10.941 -6.463 9.031 1.00 19.24 H new ATOM 0 HB THR A 9 -11.969 -6.805 6.679 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.004 -5.465 5.014 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.578 -4.419 6.385 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.661 -4.930 8.087 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.280 -3.965 7.515 1.00 19.70 H new ATOM 161 N GLY A 10 -8.827 -8.351 8.188 1.00 19.43 N ATOM 162 CA GLY A 10 -8.399 -9.694 8.450 1.00 18.74 C ATOM 163 C GLY A 10 -7.973 -10.483 7.304 1.00 17.62 C ATOM 164 O GLY A 10 -8.408 -11.589 7.029 1.00 19.74 O ATOM 0 H GLY A 10 -8.070 -7.673 8.278 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.574 -9.655 9.161 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -9.217 -10.222 8.940 1.00 18.74 H new ATOM 168 N LYS A 11 -7.057 -9.894 6.531 1.00 13.56 N ATOM 169 CA LYS A 11 -6.466 -10.467 5.390 1.00 11.91 C ATOM 170 C LYS A 11 -5.068 -9.879 5.262 1.00 10.18 C ATOM 171 O LYS A 11 -4.878 -8.760 5.743 1.00 9.10 O ATOM 172 CB LYS A 11 -7.327 -10.311 4.101 1.00 13.43 C ATOM 173 CG LYS A 11 -7.031 -11.389 3.082 1.00 16.69 C ATOM 174 CD LYS A 11 -7.775 -11.218 1.672 1.00 17.92 C ATOM 175 CE LYS A 11 -7.838 -12.656 0.965 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.620 -12.604 -0.262 1.00 21.93 N ATOM 0 H LYS A 11 -6.711 -8.954 6.723 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.400 -11.548 5.512 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.384 -10.344 4.366 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.140 -9.333 3.657 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.956 -11.415 2.906 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.308 -12.354 3.506 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.780 -10.821 1.817 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.239 -10.507 1.043 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.828 -12.999 0.742 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.277 -13.382 1.649 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.398 -13.292 -0.207 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.011 -11.648 -0.384 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.010 -12.835 -1.072 1.00 21.93 H new ATOM 190 N THR A 12 -4.070 -10.505 4.666 1.00 9.63 N ATOM 191 CA THR A 12 -2.713 -9.984 4.451 1.00 9.85 C ATOM 192 C THR A 12 -2.365 -10.375 2.972 1.00 11.66 C ATOM 193 O THR A 12 -2.554 -11.537 2.566 1.00 12.33 O ATOM 194 CB THR A 12 -1.597 -10.423 5.416 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.014 -10.334 6.760 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.332 -9.490 5.288 1.00 9.63 C ATOM 0 H THR A 12 -4.181 -11.448 4.293 1.00 9.63 H new ATOM 0 HA THR A 12 -2.741 -8.914 4.655 1.00 9.85 H new ATOM 0 HB THR A 12 -1.358 -11.452 5.148 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.285 -10.621 7.348 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.439 -9.825 5.982 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.052 -9.536 4.269 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.612 -8.463 5.525 1.00 9.63 H new ATOM 204 N ILE A 13 -1.948 -9.404 2.119 1.00 10.42 N ATOM 205 CA ILE A 13 -1.754 -9.496 0.658 1.00 11.84 C ATOM 206 C ILE A 13 -0.286 -9.455 0.348 1.00 10.55 C ATOM 207 O ILE A 13 0.329 -8.469 0.791 1.00 11.92 O ATOM 208 CB ILE A 13 -2.484 -8.303 0.036 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.798 -7.877 0.760 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.691 -8.664 -1.436 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.571 -6.837 -0.081 1.00 16.46 C ATOM 0 H ILE A 13 -1.724 -8.471 2.465 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.150 -10.428 0.254 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.877 -7.404 0.147 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.425 -8.752 0.932 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.561 -7.458 1.738 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.210 -7.849 -1.941 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.723 -8.827 -1.910 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.287 -9.574 -1.507 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.484 -6.553 0.442 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.949 -5.955 -0.230 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.826 -7.269 -1.049 1.00 16.46 H new ATOM 223 N THR A 14 0.288 -10.480 -0.349 1.00 9.39 N ATOM 224 CA THR A 14 1.705 -10.491 -0.514 1.00 9.63 C ATOM 225 C THR A 14 1.985 -9.973 -1.893 1.00 11.20 C ATOM 226 O THR A 14 1.375 -10.433 -2.872 1.00 11.63 O ATOM 227 CB THR A 14 2.349 -11.862 -0.354 1.00 10.38 C ATOM 228 OG1 THR A 14 2.150 -12.356 0.997 1.00 16.30 O ATOM 229 CG2 THR A 14 3.826 -11.781 -0.591 1.00 11.66 C ATOM 0 H THR A 14 -0.214 -11.260 -0.774 1.00 9.39 H new ATOM 0 HA THR A 14 2.138 -9.874 0.274 1.00 9.63 H new ATOM 0 HB THR A 14 1.885 -12.530 -1.080 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.567 -13.238 1.087 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.268 -12.770 -0.472 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.013 -11.419 -1.602 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.273 -11.095 0.129 1.00 11.66 H new ATOM 237 N LEU A 15 2.894 -8.991 -1.989 1.00 8.29 N ATOM 238 CA LEU A 15 3.074 -8.238 -3.242 1.00 9.03 C ATOM 239 C LEU A 15 4.514 -8.475 -3.686 1.00 8.59 C ATOM 240 O LEU A 15 5.390 -8.667 -2.858 1.00 7.79 O ATOM 241 CB LEU A 15 2.883 -6.720 -3.151 1.00 11.08 C ATOM 242 CG LEU A 15 1.476 -6.206 -2.766 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.473 -4.665 -2.762 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.318 -6.767 -3.538 1.00 15.27 C ATOM 0 H LEU A 15 3.508 -8.702 -1.227 1.00 8.29 H new ATOM 0 HA LEU A 15 2.304 -8.596 -3.926 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.595 -6.333 -2.422 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.148 -6.288 -4.116 1.00 11.08 H new ATOM 0 HG LEU A 15 1.297 -6.593 -1.763 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.481 -4.304 -2.491 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.202 -4.302 -2.038 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.734 -4.298 -3.755 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.610 -6.327 -3.173 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.438 -6.533 -4.596 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.283 -7.849 -3.407 1.00 15.27 H new ATOM 256 N GLU A 16 4.733 -8.331 -4.996 1.00 11.04 N ATOM 257 CA GLU A 16 5.998 -8.249 -5.704 1.00 11.50 C ATOM 258 C GLU A 16 6.211 -6.832 -6.259 1.00 10.13 C ATOM 259 O GLU A 16 5.507 -6.503 -7.254 1.00 9.83 O ATOM 260 CB GLU A 16 6.019 -9.332 -6.872 1.00 17.22 C ATOM 261 CG GLU A 16 7.272 -9.411 -7.684 1.00 23.33 C ATOM 262 CD GLU A 16 8.473 -9.520 -6.820 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.532 -10.472 -5.970 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.350 -8.648 -6.970 1.00 28.90 O ATOM 0 H GLU A 16 3.948 -8.263 -5.643 1.00 11.04 H new ATOM 0 HA GLU A 16 6.815 -8.460 -5.015 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.835 -10.312 -6.432 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.188 -9.124 -7.546 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.222 -10.273 -8.350 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.355 -8.526 -8.314 1.00 23.33 H new ATOM 271 N VAL A 17 7.094 -5.971 -5.690 1.00 8.99 N ATOM 272 CA VAL A 17 7.279 -4.575 -5.946 1.00 8.85 C ATOM 273 C VAL A 17 8.731 -4.363 -6.321 1.00 8.04 C ATOM 274 O VAL A 17 9.642 -5.002 -5.842 1.00 8.99 O ATOM 275 CB VAL A 17 6.899 -3.679 -4.730 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.352 -3.707 -4.569 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.637 -4.117 -3.490 1.00 10.54 C ATOM 0 H VAL A 17 7.743 -6.300 -4.975 1.00 8.99 H new ATOM 0 HA VAL A 17 6.613 -4.279 -6.756 1.00 8.85 H new ATOM 0 HB VAL A 17 7.204 -2.646 -4.899 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.063 -3.085 -3.722 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.885 -3.324 -5.476 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.023 -4.732 -4.396 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.356 -3.477 -2.654 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.379 -5.150 -3.259 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.711 -4.041 -3.660 1.00 10.54 H new ATOM 287 N GLU A 18 8.983 -3.413 -7.237 1.00 7.29 N ATOM 288 CA GLU A 18 10.274 -2.862 -7.483 1.00 7.08 C ATOM 289 C GLU A 18 10.512 -1.704 -6.481 1.00 6.45 C ATOM 290 O GLU A 18 9.541 -1.025 -6.010 1.00 5.28 O ATOM 291 CB GLU A 18 10.475 -2.445 -8.899 1.00 10.28 C ATOM 292 CG GLU A 18 11.902 -1.979 -9.322 1.00 12.65 C ATOM 293 CD GLU A 18 12.844 -3.122 -9.409 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.369 -4.264 -9.679 1.00 18.17 O ATOM 295 OE2 GLU A 18 14.079 -2.876 -9.324 1.00 14.33 O ATOM 0 H GLU A 18 8.256 -3.013 -7.830 1.00 7.29 H new ATOM 0 HA GLU A 18 11.022 -3.638 -7.324 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.192 -3.281 -9.538 1.00 10.28 H new ATOM 0 HB3 GLU A 18 9.780 -1.632 -9.111 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.850 -1.475 -10.287 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.277 -1.251 -8.602 1.00 12.65 H new ATOM 302 N PRO A 19 11.650 -1.368 -5.970 1.00 7.24 N ATOM 303 CA PRO A 19 11.861 -0.192 -5.034 1.00 7.07 C ATOM 304 C PRO A 19 11.438 1.147 -5.699 1.00 6.65 C ATOM 305 O PRO A 19 11.043 2.122 -5.013 1.00 6.37 O ATOM 306 CB PRO A 19 13.375 -0.188 -4.773 1.00 7.61 C ATOM 307 CG PRO A 19 13.616 -1.771 -4.799 1.00 8.16 C ATOM 308 CD PRO A 19 12.729 -2.289 -5.907 1.00 7.49 C ATOM 0 HA PRO A 19 11.265 -0.285 -4.126 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.937 0.340 -5.544 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.640 0.266 -3.818 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.663 -2.007 -4.990 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.357 -2.225 -3.842 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.266 -2.334 -6.855 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.376 -3.298 -5.692 1.00 7.49 H new ATOM 316 N SER A 20 11.401 1.202 -7.079 1.00 6.80 N ATOM 317 CA SER A 20 10.981 2.403 -7.743 1.00 6.28 C ATOM 318 C SER A 20 9.474 2.336 -8.100 1.00 8.45 C ATOM 319 O SER A 20 8.944 3.247 -8.779 1.00 7.26 O ATOM 320 CB SER A 20 11.794 2.523 -9.095 1.00 8.57 C ATOM 321 OG SER A 20 11.741 1.347 -9.867 1.00 11.13 O ATOM 0 H SER A 20 11.656 0.432 -7.698 1.00 6.80 H new ATOM 0 HA SER A 20 11.156 3.254 -7.085 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.399 3.354 -9.679 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.834 2.758 -8.869 1.00 8.57 H new ATOM 0 HG SER A 20 12.256 1.473 -10.691 1.00 11.13 H new ATOM 327 N ASP A 21 8.726 1.356 -7.611 1.00 7.50 N ATOM 328 CA ASP A 21 7.240 1.342 -7.569 1.00 7.70 C ATOM 329 C ASP A 21 6.641 2.409 -6.617 1.00 7.08 C ATOM 330 O ASP A 21 7.145 2.628 -5.495 1.00 8.11 O ATOM 331 CB ASP A 21 6.655 -0.060 -7.257 1.00 11.00 C ATOM 332 CG ASP A 21 6.536 -0.942 -8.505 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.245 -0.403 -9.631 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.738 -2.138 -8.276 1.00 14.36 O ATOM 0 H ASP A 21 9.136 0.511 -7.214 1.00 7.50 H new ATOM 0 HA ASP A 21 6.936 1.608 -8.582 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.289 -0.559 -6.524 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.671 0.054 -6.803 1.00 11.00 H new ATOM 339 N THR A 22 5.568 3.110 -7.000 1.00 5.37 N ATOM 340 CA THR A 22 4.949 4.181 -6.159 1.00 6.01 C ATOM 341 C THR A 22 4.009 3.498 -5.175 1.00 8.01 C ATOM 342 O THR A 22 3.664 2.341 -5.367 1.00 8.11 O ATOM 343 CB THR A 22 4.190 5.261 -6.986 1.00 8.92 C ATOM 344 OG1 THR A 22 3.071 4.704 -7.643 1.00 10.22 O ATOM 345 CG2 THR A 22 5.186 5.781 -8.051 1.00 9.65 C ATOM 0 H THR A 22 5.095 2.965 -7.892 1.00 5.37 H new ATOM 0 HA THR A 22 5.743 4.723 -5.645 1.00 6.01 H new ATOM 0 HB THR A 22 3.833 6.054 -6.329 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.374 4.055 -8.312 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.702 6.544 -8.660 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.057 6.211 -7.556 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.502 4.955 -8.688 1.00 9.65 H new ATOM 353 N ILE A 23 3.478 4.183 -4.118 1.00 8.32 N ATOM 354 CA ILE A 23 2.338 3.674 -3.282 1.00 9.92 C ATOM 355 C ILE A 23 1.080 3.508 -4.090 1.00 10.01 C ATOM 356 O ILE A 23 0.358 2.486 -3.996 1.00 8.71 O ATOM 357 CB ILE A 23 2.125 4.574 -2.051 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.409 4.624 -1.101 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.878 4.210 -1.284 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.201 3.320 -0.910 1.00 12.30 C ATOM 0 H ILE A 23 3.822 5.096 -3.821 1.00 8.32 H new ATOM 0 HA ILE A 23 2.602 2.680 -2.922 1.00 9.92 H new ATOM 0 HB ILE A 23 1.979 5.583 -2.436 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.091 5.377 -1.496 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.087 4.969 -0.118 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.772 4.873 -0.425 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.008 4.315 -1.933 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.951 3.179 -0.939 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.044 3.501 -0.243 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.551 2.560 -0.476 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.570 2.974 -1.875 1.00 12.30 H new ATOM 372 N GLU A 24 0.850 4.326 -5.086 1.00 9.54 N ATOM 373 CA GLU A 24 -0.180 4.032 -6.108 1.00 11.81 C ATOM 374 C GLU A 24 -0.072 2.742 -6.983 1.00 11.14 C ATOM 375 O GLU A 24 -1.033 2.019 -7.211 1.00 10.62 O ATOM 376 CB GLU A 24 -0.386 5.145 -7.155 1.00 19.24 C ATOM 377 CG GLU A 24 -1.741 5.092 -7.967 1.00 27.76 C ATOM 378 CD GLU A 24 -1.854 6.235 -8.966 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.887 7.400 -8.583 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.759 5.873 -10.154 1.00 36.51 O ATOM 0 H GLU A 24 1.349 5.204 -5.230 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.997 3.909 -5.397 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.327 6.108 -6.648 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.441 5.107 -7.864 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.810 4.141 -8.495 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.581 5.133 -7.273 1.00 27.76 H new ATOM 387 N ASN A 25 1.192 2.353 -7.345 1.00 9.43 N ATOM 388 CA ASN A 25 1.454 1.091 -7.923 1.00 10.96 C ATOM 389 C ASN A 25 1.315 -0.086 -6.926 1.00 9.68 C ATOM 390 O ASN A 25 0.974 -1.196 -7.333 1.00 9.33 O ATOM 391 CB ASN A 25 2.895 0.994 -8.540 1.00 16.78 C ATOM 392 CG ASN A 25 3.178 2.009 -9.599 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.950 2.926 -9.341 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.510 1.881 -10.738 1.00 24.70 N ATOM 0 H ASN A 25 2.020 2.937 -7.225 1.00 9.43 H new ATOM 0 HA ASN A 25 0.696 1.006 -8.702 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.628 1.105 -7.741 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.031 -0.002 -8.962 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.622 2.577 -11.476 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.885 1.087 -10.876 1.00 24.70 H new ATOM 401 N VAL A 26 1.533 0.168 -5.586 1.00 6.52 N ATOM 402 CA VAL A 26 1.233 -0.791 -4.589 1.00 5.53 C ATOM 403 C VAL A 26 -0.293 -0.982 -4.494 1.00 4.42 C ATOM 404 O VAL A 26 -0.804 -2.049 -4.537 1.00 3.40 O ATOM 405 CB VAL A 26 1.725 -0.328 -3.185 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.096 -1.060 -2.008 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.252 -0.469 -3.132 1.00 8.12 C ATOM 0 H VAL A 26 1.916 1.043 -5.227 1.00 6.52 H new ATOM 0 HA VAL A 26 1.736 -1.716 -4.870 1.00 5.53 H new ATOM 0 HB VAL A 26 1.408 0.709 -3.074 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.502 -0.667 -1.076 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.016 -0.913 -2.023 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.319 -2.125 -2.081 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.613 -0.149 -2.155 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.527 -1.511 -3.297 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.702 0.152 -3.907 1.00 8.12 H new ATOM 417 N LYS A 27 -1.043 0.150 -4.564 1.00 2.64 N ATOM 418 CA LYS A 27 -2.522 0.032 -4.628 1.00 4.14 C ATOM 419 C LYS A 27 -3.039 -0.654 -5.880 1.00 5.58 C ATOM 420 O LYS A 27 -4.009 -1.444 -5.865 1.00 4.11 O ATOM 421 CB LYS A 27 -3.200 1.390 -4.433 1.00 3.97 C ATOM 422 CG LYS A 27 -2.958 2.007 -3.026 1.00 7.45 C ATOM 423 CD LYS A 27 -3.696 3.399 -2.835 1.00 9.02 C ATOM 424 CE LYS A 27 -3.178 4.455 -3.754 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.069 5.656 -3.456 1.00 15.47 N ATOM 0 H LYS A 27 -0.675 1.101 -4.577 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.791 -0.621 -3.798 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.835 2.082 -5.192 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.272 1.278 -4.593 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.303 1.309 -2.263 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.888 2.143 -2.872 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.764 3.266 -3.006 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.577 3.730 -1.803 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.128 4.676 -3.560 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.252 4.150 -4.798 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.711 6.489 -3.966 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.041 5.452 -3.765 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.064 5.847 -2.434 1.00 15.47 H new ATOM 439 N ALA A 28 -2.396 -0.460 -7.098 1.00 6.61 N ATOM 440 CA ALA A 28 -2.710 -1.123 -8.359 1.00 7.74 C ATOM 441 C ALA A 28 -2.563 -2.626 -8.311 1.00 9.17 C ATOM 442 O ALA A 28 -3.440 -3.380 -8.806 1.00 11.45 O ATOM 443 CB ALA A 28 -1.769 -0.539 -9.439 1.00 7.68 C ATOM 0 H ALA A 28 -1.620 0.195 -7.192 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.760 -0.937 -8.585 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.977 -1.014 -10.398 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.934 0.535 -9.523 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.733 -0.726 -9.158 1.00 7.68 H new ATOM 449 N LYS A 29 -1.509 -3.159 -7.592 1.00 8.96 N ATOM 450 CA LYS A 29 -1.246 -4.618 -7.359 1.00 7.90 C ATOM 451 C LYS A 29 -2.152 -5.164 -6.294 1.00 6.92 C ATOM 452 O LYS A 29 -2.490 -6.341 -6.228 1.00 6.87 O ATOM 453 CB LYS A 29 0.148 -4.770 -6.837 1.00 10.28 C ATOM 454 CG LYS A 29 1.186 -4.441 -7.957 1.00 14.94 C ATOM 455 CD LYS A 29 2.598 -4.418 -7.420 1.00 19.69 C ATOM 456 CE LYS A 29 3.720 -3.820 -8.313 1.00 22.63 C ATOM 457 NZ LYS A 29 4.178 -4.829 -9.299 1.00 24.98 N ATOM 0 H LYS A 29 -0.807 -2.564 -7.151 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.405 -5.146 -8.299 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.299 -4.106 -5.986 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.300 -5.788 -6.478 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.111 -5.183 -8.752 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.949 -3.474 -8.400 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.588 -3.861 -6.483 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.878 -5.443 -7.178 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.350 -2.935 -8.831 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.557 -3.500 -7.693 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.801 -4.375 -9.997 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.700 -5.583 -8.808 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.355 -5.238 -9.785 1.00 24.98 H new ATOM 471 N ILE A 30 -2.641 -4.309 -5.365 1.00 4.57 N ATOM 472 CA ILE A 30 -3.695 -4.668 -4.388 1.00 5.58 C ATOM 473 C ILE A 30 -5.095 -4.780 -5.195 1.00 7.26 C ATOM 474 O ILE A 30 -5.981 -5.620 -4.861 1.00 9.46 O ATOM 475 CB ILE A 30 -3.854 -3.696 -3.262 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.443 -3.630 -2.461 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.034 -4.086 -2.308 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.353 -2.408 -1.525 1.00 2.00 C ATOM 0 H ILE A 30 -2.314 -3.347 -5.272 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.399 -5.609 -3.925 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.108 -2.714 -3.662 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.318 -4.541 -1.877 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.623 -3.596 -3.178 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.111 -3.352 -1.506 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.966 -4.107 -2.872 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.846 -5.071 -1.881 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.390 -2.411 -1.014 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.450 -1.494 -2.110 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.155 -2.454 -0.788 1.00 2.00 H new ATOM 490 N GLN A 31 -5.344 -3.962 -6.221 1.00 7.06 N ATOM 491 CA GLN A 31 -6.464 -4.104 -7.179 1.00 8.67 C ATOM 492 C GLN A 31 -6.340 -5.419 -8.020 1.00 10.90 C ATOM 493 O GLN A 31 -7.252 -6.255 -8.151 1.00 9.63 O ATOM 494 CB GLN A 31 -6.547 -2.889 -8.179 1.00 9.12 C ATOM 495 CG GLN A 31 -7.877 -2.741 -8.922 1.00 10.76 C ATOM 496 CD GLN A 31 -7.777 -1.516 -9.839 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.717 -1.190 -10.313 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.939 -0.918 -10.196 1.00 14.76 N ATOM 0 H GLN A 31 -4.757 -3.153 -6.422 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.369 -4.135 -6.572 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.356 -1.970 -7.625 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.749 -2.990 -8.914 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.089 -3.637 -9.506 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.697 -2.621 -8.214 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.818 -1.219 -9.775 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.935 -0.167 -10.886 1.00 14.76 H new ATOM 507 N ASP A 32 -5.133 -5.753 -8.497 1.00 10.93 N ATOM 508 CA ASP A 32 -4.855 -7.048 -9.144 1.00 14.01 C ATOM 509 C ASP A 32 -5.078 -8.271 -8.248 1.00 14.04 C ATOM 510 O ASP A 32 -5.529 -9.320 -8.700 1.00 13.39 O ATOM 511 CB ASP A 32 -3.404 -6.831 -9.645 1.00 18.01 C ATOM 512 CG ASP A 32 -2.862 -7.750 -10.762 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.266 -7.579 -11.948 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.097 -8.709 -10.445 1.00 26.29 O ATOM 0 H ASP A 32 -4.322 -5.137 -8.447 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.546 -7.301 -9.948 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.325 -5.802 -9.996 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.740 -6.927 -8.786 1.00 18.01 H new ATOM 519 N LYS A 33 -4.726 -8.205 -6.945 1.00 14.22 N ATOM 520 CA LYS A 33 -5.029 -9.237 -5.988 1.00 14.00 C ATOM 521 C LYS A 33 -6.523 -9.226 -5.602 1.00 12.37 C ATOM 522 O LYS A 33 -7.170 -10.276 -5.708 1.00 12.17 O ATOM 523 CB LYS A 33 -4.226 -9.127 -4.684 1.00 18.62 C ATOM 524 CG LYS A 33 -2.800 -9.508 -4.986 1.00 24.00 C ATOM 525 CD LYS A 33 -2.518 -11.016 -4.739 1.00 27.61 C ATOM 526 CE LYS A 33 -1.058 -11.335 -4.816 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.760 -12.663 -4.278 1.00 30.06 N ATOM 0 H LYS A 33 -4.218 -7.415 -6.546 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.756 -10.163 -6.494 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.275 -8.112 -4.290 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.644 -9.785 -3.922 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.576 -9.266 -6.025 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.130 -8.911 -4.368 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.900 -11.300 -3.758 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.058 -11.611 -5.476 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.729 -11.282 -5.854 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.493 -10.584 -4.264 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.261 -12.845 -4.350 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.050 -12.707 -3.280 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.279 -13.382 -4.821 1.00 30.06 H new ATOM 541 N GLU A 34 -7.196 -8.208 -5.168 1.00 10.11 N ATOM 542 CA GLU A 34 -8.444 -8.259 -4.490 1.00 10.07 C ATOM 543 C GLU A 34 -9.575 -7.407 -5.112 1.00 9.32 C ATOM 544 O GLU A 34 -10.683 -7.335 -4.604 1.00 11.61 O ATOM 545 CB GLU A 34 -8.181 -7.763 -3.007 1.00 14.77 C ATOM 546 CG GLU A 34 -7.205 -8.541 -2.111 1.00 18.75 C ATOM 547 CD GLU A 34 -7.741 -9.892 -1.660 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.666 -9.916 -0.852 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.211 -10.959 -2.053 1.00 21.95 O ATOM 0 H GLU A 34 -6.860 -7.253 -5.289 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.801 -9.287 -4.554 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.823 -6.735 -3.065 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.143 -7.737 -2.496 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.270 -8.692 -2.651 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.972 -7.939 -1.232 1.00 18.75 H new ATOM 556 N GLY A 35 -9.316 -6.798 -6.259 1.00 7.22 N ATOM 557 CA GLY A 35 -10.320 -6.106 -7.078 1.00 6.29 C ATOM 558 C GLY A 35 -10.601 -4.622 -6.654 1.00 6.93 C ATOM 559 O GLY A 35 -11.459 -3.939 -7.183 1.00 7.41 O ATOM 0 H GLY A 35 -8.380 -6.766 -6.663 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.992 -6.117 -8.117 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.254 -6.666 -7.033 1.00 6.29 H new ATOM 563 N ILE A 36 -9.869 -4.115 -5.639 1.00 5.86 N ATOM 564 CA ILE A 36 -10.296 -2.898 -5.010 1.00 6.07 C ATOM 565 C ILE A 36 -9.748 -1.692 -5.688 1.00 6.36 C ATOM 566 O ILE A 36 -8.513 -1.565 -5.772 1.00 6.18 O ATOM 567 CB ILE A 36 -9.815 -2.854 -3.529 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.178 -4.209 -2.812 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.521 -1.630 -2.931 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.359 -4.309 -1.523 1.00 9.49 C ATOM 0 H ILE A 36 -9.015 -4.528 -5.266 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.384 -2.887 -5.073 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.735 -2.756 -3.415 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.244 -4.245 -2.588 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.961 -5.054 -3.466 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.238 -1.522 -1.884 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.227 -0.736 -3.480 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.601 -1.761 -3.003 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.597 -5.242 -1.012 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.296 -4.289 -1.765 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.599 -3.468 -0.873 1.00 9.49 H new ATOM 582 N PRO A 37 -10.536 -0.748 -6.259 1.00 8.65 N ATOM 583 CA PRO A 37 -9.956 0.489 -6.877 1.00 9.18 C ATOM 584 C PRO A 37 -8.992 1.309 -6.031 1.00 9.85 C ATOM 585 O PRO A 37 -9.334 1.484 -4.884 1.00 8.51 O ATOM 586 CB PRO A 37 -11.196 1.321 -7.318 1.00 11.42 C ATOM 587 CG PRO A 37 -12.329 0.241 -7.439 1.00 9.27 C ATOM 588 CD PRO A 37 -12.000 -0.732 -6.307 1.00 8.33 C ATOM 0 HA PRO A 37 -9.299 0.193 -7.695 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.447 2.088 -6.585 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.023 1.830 -8.266 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.319 0.680 -7.319 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.315 -0.252 -8.411 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.426 -0.400 -5.360 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.403 -1.725 -6.506 1.00 8.33 H new ATOM 596 N PRO A 38 -7.817 1.892 -6.489 1.00 8.71 N ATOM 597 CA PRO A 38 -6.903 2.677 -5.722 1.00 9.08 C ATOM 598 C PRO A 38 -7.349 3.907 -4.948 1.00 9.28 C ATOM 599 O PRO A 38 -6.634 4.298 -4.066 1.00 6.50 O ATOM 600 CB PRO A 38 -5.776 3.056 -6.678 1.00 10.31 C ATOM 601 CG PRO A 38 -5.779 1.893 -7.652 1.00 10.81 C ATOM 602 CD PRO A 38 -7.207 1.355 -7.710 1.00 12.00 C ATOM 0 HA PRO A 38 -6.654 2.026 -4.884 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.967 4.006 -7.177 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.820 3.154 -6.163 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.450 2.217 -8.639 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.088 1.116 -7.325 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.729 1.695 -8.604 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.227 0.265 -7.724 1.00 12.00 H new ATOM 610 N ASP A 39 -8.399 4.652 -5.330 1.00 11.20 N ATOM 611 CA ASP A 39 -8.819 5.850 -4.659 1.00 14.96 C ATOM 612 C ASP A 39 -9.587 5.492 -3.440 1.00 13.99 C ATOM 613 O ASP A 39 -9.906 6.360 -2.624 1.00 13.75 O ATOM 614 CB ASP A 39 -9.620 6.777 -5.650 1.00 24.16 C ATOM 615 CG ASP A 39 -8.709 7.352 -6.727 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.576 7.825 -6.459 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.110 7.216 -7.891 1.00 35.55 O ATOM 0 H ASP A 39 -8.980 4.416 -6.135 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.952 6.426 -4.334 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.423 6.206 -6.116 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.087 7.590 -5.094 1.00 24.16 H new ATOM 622 N GLN A 40 -9.996 4.160 -3.324 1.00 11.60 N ATOM 623 CA GLN A 40 -10.567 3.674 -2.092 1.00 10.76 C ATOM 624 C GLN A 40 -9.590 3.235 -0.979 1.00 8.01 C ATOM 625 O GLN A 40 -9.837 3.124 0.221 1.00 8.96 O ATOM 626 CB GLN A 40 -11.442 2.451 -2.488 1.00 11.14 C ATOM 627 CG GLN A 40 -12.613 2.148 -1.546 1.00 14.85 C ATOM 628 CD GLN A 40 -13.379 0.916 -1.992 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.642 -0.040 -1.285 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.997 1.029 -3.237 1.00 18.16 N ATOM 0 H GLN A 40 -9.924 3.466 -4.068 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.100 4.514 -1.647 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.838 2.618 -3.490 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.803 1.570 -2.540 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.238 1.998 -0.534 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.286 3.005 -1.513 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.787 1.824 -3.840 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.659 0.317 -3.544 1.00 18.16 H new ATOM 639 N GLN A 41 -8.379 2.994 -1.355 1.00 6.52 N ATOM 640 CA GLN A 41 -7.396 2.364 -0.456 1.00 3.87 C ATOM 641 C GLN A 41 -6.507 3.453 0.195 1.00 4.79 C ATOM 642 O GLN A 41 -5.915 4.372 -0.428 1.00 6.34 O ATOM 643 CB GLN A 41 -6.515 1.511 -1.303 1.00 4.20 C ATOM 644 CG GLN A 41 -7.302 0.373 -1.996 1.00 3.20 C ATOM 645 CD GLN A 41 -6.242 -0.464 -2.704 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.225 -0.808 -2.131 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.345 -0.747 -4.038 1.00 7.13 N ATOM 0 H GLN A 41 -8.018 3.216 -2.283 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.906 1.793 0.320 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.030 2.129 -2.059 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.725 1.082 -0.687 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.856 -0.223 -1.270 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.029 0.770 -2.704 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.182 -0.475 -4.554 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.585 -1.230 -4.517 1.00 7.13 H new ATOM 656 N ARG A 42 -6.290 3.256 1.540 1.00 5.73 N ATOM 657 CA ARG A 42 -5.373 4.053 2.372 1.00 6.97 C ATOM 658 C ARG A 42 -4.246 3.150 2.863 1.00 7.15 C ATOM 659 O ARG A 42 -4.434 1.999 3.224 1.00 7.33 O ATOM 660 CB ARG A 42 -6.101 4.549 3.623 1.00 13.23 C ATOM 661 CG ARG A 42 -7.322 5.397 3.184 1.00 21.27 C ATOM 662 CD ARG A 42 -7.863 6.141 4.396 1.00 26.14 C ATOM 663 NE ARG A 42 -9.109 6.843 3.863 1.00 32.26 N ATOM 664 CZ ARG A 42 -10.216 7.256 4.601 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.281 7.053 5.900 1.00 35.30 N ATOM 666 NH2 ARG A 42 -11.173 7.993 4.013 1.00 36.39 N ATOM 0 H ARG A 42 -6.765 2.522 2.066 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.002 4.889 1.779 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.426 3.705 4.231 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.429 5.145 4.240 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -7.031 6.103 2.406 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.094 4.755 2.759 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.106 5.458 5.210 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.137 6.855 4.785 1.00 26.14 H new ATOM 0 HE ARG A 42 -9.134 7.029 2.860 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.513 6.586 6.382 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.100 7.362 6.424 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -11.088 8.248 3.029 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.985 8.297 4.550 1.00 36.39 H new ATOM 680 N LEU A 43 -3.018 3.647 2.624 1.00 4.65 N ATOM 681 CA LEU A 43 -1.749 2.864 2.859 1.00 3.51 C ATOM 682 C LEU A 43 -0.880 3.473 4.022 1.00 5.56 C ATOM 683 O LEU A 43 -0.186 4.514 3.944 1.00 4.19 O ATOM 684 CB LEU A 43 -0.869 2.692 1.611 1.00 3.74 C ATOM 685 CG LEU A 43 -1.109 1.340 0.825 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.484 0.139 1.604 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.582 0.951 0.667 1.00 6.41 C ATOM 0 H LEU A 43 -2.858 4.589 2.267 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.103 1.874 3.145 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.050 3.528 0.935 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.178 2.744 1.909 1.00 3.74 H new ATOM 0 HG LEU A 43 -0.661 1.524 -0.151 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.658 -0.784 1.050 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.588 0.298 1.718 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.946 0.064 2.588 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.654 0.013 0.117 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -3.034 0.830 1.651 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.108 1.733 0.120 1.00 6.41 H new ATOM 699 N ILE A 44 -0.894 2.882 5.233 1.00 4.58 N ATOM 700 CA ILE A 44 -0.133 3.327 6.386 1.00 5.55 C ATOM 701 C ILE A 44 1.153 2.498 6.516 1.00 5.46 C ATOM 702 O ILE A 44 1.250 1.366 6.242 1.00 6.04 O ATOM 703 CB ILE A 44 -0.869 3.279 7.742 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.041 4.295 7.773 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.051 3.702 8.948 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.256 3.876 6.978 1.00 13.90 C ATOM 0 H ILE A 44 -1.459 2.055 5.428 1.00 4.58 H new ATOM 0 HA ILE A 44 0.063 4.380 6.184 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.200 2.245 7.842 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.338 4.456 8.809 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.685 5.252 7.391 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.519 3.650 9.876 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.905 3.028 9.008 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.404 4.722 8.796 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.025 4.645 7.056 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.979 3.745 5.932 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.642 2.936 7.372 1.00 13.90 H new ATOM 718 N PHE A 45 2.236 3.131 6.900 1.00 6.75 N ATOM 719 CA PHE A 45 3.535 2.533 7.277 1.00 4.70 C ATOM 720 C PHE A 45 4.200 3.186 8.522 1.00 6.34 C ATOM 721 O PHE A 45 4.478 4.370 8.560 1.00 5.45 O ATOM 722 CB PHE A 45 4.542 2.587 6.053 1.00 5.51 C ATOM 723 CG PHE A 45 5.876 1.728 6.160 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.940 0.386 6.055 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.077 2.503 6.399 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.112 -0.305 6.403 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.289 1.786 6.478 1.00 6.64 C ATOM 728 CZ PHE A 45 8.297 0.388 6.351 1.00 6.84 C ATOM 0 H PHE A 45 2.254 4.149 6.969 1.00 6.75 H new ATOM 0 HA PHE A 45 3.314 1.501 7.549 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.005 2.264 5.161 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.824 3.628 5.896 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.081 -0.164 5.700 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.046 3.577 6.511 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.083 -1.343 6.700 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.217 2.316 6.637 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.229 -0.140 6.213 1.00 6.84 H new ATOM 738 N ALA A 46 4.458 2.483 9.623 1.00 6.53 N ATOM 739 CA ALA A 46 5.106 2.866 10.865 1.00 7.15 C ATOM 740 C ALA A 46 4.766 4.249 11.359 1.00 9.00 C ATOM 741 O ALA A 46 5.560 5.161 11.470 1.00 11.15 O ATOM 742 CB ALA A 46 6.631 2.646 10.836 1.00 8.99 C ATOM 0 H ALA A 46 4.178 1.503 9.664 1.00 6.53 H new ATOM 0 HA ALA A 46 4.680 2.181 11.598 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.061 2.950 11.791 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.843 1.591 10.662 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.069 3.241 10.035 1.00 8.99 H new ATOM 748 N GLY A 47 3.483 4.370 11.575 1.00 9.35 N ATOM 749 CA GLY A 47 2.759 5.513 11.965 1.00 11.68 C ATOM 750 C GLY A 47 2.414 6.560 10.941 1.00 11.14 C ATOM 751 O GLY A 47 1.751 7.540 11.335 1.00 13.93 O ATOM 0 H GLY A 47 2.865 3.566 11.464 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.824 5.171 12.409 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.326 6.004 12.755 1.00 11.68 H new ATOM 755 N LYS A 48 2.812 6.377 9.683 1.00 10.47 N ATOM 756 CA LYS A 48 2.614 7.443 8.754 1.00 8.82 C ATOM 757 C LYS A 48 1.783 7.001 7.567 1.00 7.68 C ATOM 758 O LYS A 48 2.064 6.032 6.935 1.00 6.47 O ATOM 759 CB LYS A 48 4.021 7.817 8.130 1.00 9.74 C ATOM 760 CG LYS A 48 3.954 9.102 7.215 1.00 14.14 C ATOM 761 CD LYS A 48 5.366 9.605 6.825 1.00 16.32 C ATOM 762 CE LYS A 48 5.481 10.874 5.997 1.00 20.04 C ATOM 763 NZ LYS A 48 6.828 11.484 5.983 1.00 23.92 N ATOM 0 H LYS A 48 3.252 5.535 9.313 1.00 10.47 H new ATOM 0 HA LYS A 48 2.128 8.258 9.289 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.738 7.984 8.933 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.390 6.976 7.543 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.386 8.876 6.312 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.418 9.894 7.739 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.929 9.758 7.746 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.863 8.805 6.276 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.188 10.650 4.971 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.770 11.606 6.379 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.814 12.342 5.396 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.106 11.733 6.954 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.512 10.806 5.590 1.00 23.92 H new ATOM 777 N GLN A 49 0.599 7.648 7.335 1.00 8.89 N ATOM 778 CA GLN A 49 -0.127 7.431 6.105 1.00 7.18 C ATOM 779 C GLN A 49 0.630 7.951 4.935 1.00 8.23 C ATOM 780 O GLN A 49 1.140 9.046 4.970 1.00 9.70 O ATOM 781 CB GLN A 49 -1.533 8.183 6.080 1.00 11.67 C ATOM 782 CG GLN A 49 -2.360 7.716 4.903 1.00 15.82 C ATOM 783 CD GLN A 49 -3.839 8.211 4.933 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.798 7.486 5.180 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.948 9.541 4.672 1.00 20.67 N ATOM 0 H GLN A 49 0.161 8.302 7.984 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.271 6.352 6.050 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.071 7.993 7.009 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.376 9.260 6.018 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.890 8.061 3.982 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.352 6.626 4.876 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.113 10.092 4.473 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.865 9.988 4.675 1.00 20.67 H new ATOM 794 N LEU A 50 0.764 7.173 3.852 1.00 6.51 N ATOM 795 CA LEU A 50 1.719 7.529 2.758 1.00 7.41 C ATOM 796 C LEU A 50 0.977 8.209 1.613 1.00 8.27 C ATOM 797 O LEU A 50 -0.231 8.175 1.436 1.00 8.34 O ATOM 798 CB LEU A 50 2.450 6.286 2.204 1.00 7.13 C ATOM 799 CG LEU A 50 3.169 5.356 3.259 1.00 7.53 C ATOM 800 CD1 LEU A 50 4.046 4.283 2.617 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.112 6.176 4.185 1.00 9.11 C ATOM 0 H LEU A 50 0.243 6.310 3.698 1.00 6.51 H new ATOM 0 HA LEU A 50 2.458 8.205 3.187 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.727 5.682 1.656 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.195 6.623 1.484 1.00 7.13 H new ATOM 0 HG LEU A 50 2.354 4.891 3.813 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.511 3.679 3.396 1.00 8.14 H new ATOM 0 HD12 LEU A 50 3.433 3.645 1.980 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.821 4.758 2.016 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.592 5.507 4.900 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.874 6.670 3.582 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.532 6.926 4.723 1.00 9.11 H new ATOM 813 N GLU A 51 1.811 8.856 0.793 1.00 9.43 N ATOM 814 CA GLU A 51 1.454 9.687 -0.305 1.00 11.90 C ATOM 815 C GLU A 51 1.570 8.995 -1.607 1.00 11.49 C ATOM 816 O GLU A 51 2.633 8.498 -1.995 1.00 9.88 O ATOM 817 CB GLU A 51 2.195 11.029 -0.341 1.00 16.56 C ATOM 818 CG GLU A 51 1.489 12.058 -1.197 1.00 26.06 C ATOM 819 CD GLU A 51 2.227 13.425 -1.186 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.438 13.426 -1.612 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.633 14.381 -0.673 1.00 33.44 O ATOM 0 H GLU A 51 2.822 8.792 0.909 1.00 9.43 H new ATOM 0 HA GLU A 51 0.402 9.916 -0.134 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.295 11.413 0.674 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.204 10.873 -0.724 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.419 11.692 -2.221 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.469 12.193 -0.836 1.00 26.06 H new ATOM 828 N ASP A 52 0.447 8.932 -2.398 1.00 12.71 N ATOM 829 CA ASP A 52 0.184 8.256 -3.636 1.00 16.56 C ATOM 830 C ASP A 52 1.312 8.216 -4.686 1.00 15.83 C ATOM 831 O ASP A 52 1.596 7.150 -5.230 1.00 17.21 O ATOM 832 CB ASP A 52 -1.004 8.908 -4.409 1.00 21.05 C ATOM 833 CG ASP A 52 -2.272 8.943 -3.611 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.315 9.790 -2.680 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.191 8.143 -3.895 1.00 28.37 O ATOM 0 H ASP A 52 -0.387 9.439 -2.103 1.00 12.71 H new ATOM 0 HA ASP A 52 0.004 7.246 -3.269 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.732 9.924 -4.693 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.177 8.355 -5.332 1.00 21.05 H new ATOM 840 N GLY A 53 1.911 9.360 -4.916 1.00 15.00 N ATOM 841 CA GLY A 53 2.914 9.603 -5.950 1.00 11.77 C ATOM 842 C GLY A 53 4.374 9.452 -5.370 1.00 11.10 C ATOM 843 O GLY A 53 5.256 10.017 -5.974 1.00 11.25 O ATOM 0 H GLY A 53 1.709 10.194 -4.365 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.771 8.901 -6.772 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.784 10.605 -6.360 1.00 11.77 H new ATOM 847 N ARG A 54 4.604 8.817 -4.216 1.00 8.53 N ATOM 848 CA ARG A 54 5.876 8.679 -3.614 1.00 9.05 C ATOM 849 C ARG A 54 6.241 7.236 -3.575 1.00 8.96 C ATOM 850 O ARG A 54 5.344 6.406 -3.475 1.00 11.60 O ATOM 851 CB ARG A 54 5.863 9.235 -2.116 1.00 7.97 C ATOM 852 CG ARG A 54 5.526 10.746 -2.093 1.00 9.62 C ATOM 853 CD ARG A 54 6.582 11.704 -2.709 1.00 12.20 C ATOM 854 NE ARG A 54 5.983 13.146 -2.814 1.00 18.23 N ATOM 855 CZ ARG A 54 6.627 14.244 -3.285 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.775 14.211 -4.016 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.998 15.412 -3.059 1.00 23.38 N ATOM 0 H ARG A 54 3.858 8.377 -3.677 1.00 8.53 H new ATOM 0 HA ARG A 54 6.597 9.249 -4.200 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.130 8.685 -1.526 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.835 9.068 -1.653 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.584 10.893 -2.621 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.360 11.042 -1.057 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.481 11.716 -2.092 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.878 11.349 -3.696 1.00 12.20 H new ATOM 0 HE ARG A 54 5.021 13.272 -2.500 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.209 13.316 -4.244 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.201 15.081 -4.336 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.105 15.423 -2.566 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.414 16.286 -3.381 1.00 23.38 H new ATOM 871 N THR A 55 7.518 6.855 -3.665 1.00 9.05 N ATOM 872 CA THR A 55 7.935 5.452 -3.871 1.00 9.03 C ATOM 873 C THR A 55 8.351 4.727 -2.554 1.00 8.15 C ATOM 874 O THR A 55 8.513 5.349 -1.499 1.00 5.91 O ATOM 875 CB THR A 55 9.069 5.260 -4.833 1.00 11.15 C ATOM 876 OG1 THR A 55 10.260 5.864 -4.319 1.00 11.95 O ATOM 877 CG2 THR A 55 8.820 5.769 -6.316 1.00 11.71 C ATOM 0 H THR A 55 8.299 7.507 -3.598 1.00 9.05 H new ATOM 0 HA THR A 55 7.028 5.016 -4.290 1.00 9.03 H new ATOM 0 HB THR A 55 9.169 4.178 -4.916 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.280 6.812 -4.568 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.707 5.578 -6.920 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.969 5.240 -6.744 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.613 6.839 -6.303 1.00 11.71 H new ATOM 885 N LEU A 56 8.456 3.452 -2.593 1.00 6.91 N ATOM 886 CA LEU A 56 9.044 2.597 -1.602 1.00 8.29 C ATOM 887 C LEU A 56 10.461 2.984 -1.240 1.00 8.05 C ATOM 888 O LEU A 56 10.756 3.191 -0.071 1.00 10.17 O ATOM 889 CB LEU A 56 8.991 1.128 -2.085 1.00 6.60 C ATOM 890 CG LEU A 56 7.582 0.602 -2.387 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.560 -0.560 -3.252 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.901 0.298 -1.045 1.00 8.64 C ATOM 0 H LEU A 56 8.103 2.920 -3.389 1.00 6.91 H new ATOM 0 HA LEU A 56 8.456 2.714 -0.691 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.600 1.034 -2.984 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.446 0.493 -1.324 1.00 6.60 H new ATOM 0 HG LEU A 56 7.044 1.371 -2.942 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.528 -0.871 -3.418 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.022 -0.311 -4.207 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.113 -1.374 -2.783 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.894 -0.079 -1.225 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.479 -0.453 -0.506 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.846 1.210 -0.450 1.00 8.64 H new ATOM 904 N SER A 57 11.361 3.260 -2.240 1.00 8.92 N ATOM 905 CA SER A 57 12.679 3.903 -2.052 1.00 9.00 C ATOM 906 C SER A 57 12.604 5.222 -1.305 1.00 9.44 C ATOM 907 O SER A 57 13.385 5.588 -0.405 1.00 10.91 O ATOM 908 CB SER A 57 13.526 3.999 -3.346 1.00 10.32 C ATOM 909 OG SER A 57 12.895 4.665 -4.431 1.00 13.59 O ATOM 0 H SER A 57 11.172 3.031 -3.216 1.00 8.92 H new ATOM 0 HA SER A 57 13.224 3.218 -1.403 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.457 4.516 -3.115 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.792 2.991 -3.664 1.00 10.32 H new ATOM 0 HG SER A 57 12.018 4.997 -4.146 1.00 13.59 H new ATOM 915 N ASP A 58 11.669 6.140 -1.709 1.00 9.11 N ATOM 916 CA ASP A 58 11.458 7.388 -1.002 1.00 7.91 C ATOM 917 C ASP A 58 11.107 7.303 0.482 1.00 9.12 C ATOM 918 O ASP A 58 11.612 8.084 1.273 1.00 8.61 O ATOM 919 CB ASP A 58 10.413 8.258 -1.735 1.00 8.41 C ATOM 920 CG ASP A 58 10.819 8.573 -3.101 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.968 9.060 -3.352 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.984 8.384 -4.024 1.00 11.70 O ATOM 0 H ASP A 58 11.066 6.013 -2.521 1.00 9.11 H new ATOM 0 HA ASP A 58 12.447 7.847 -1.014 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.456 7.736 -1.753 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.260 9.184 -1.180 1.00 8.41 H new ATOM 927 N TYR A 59 10.308 6.319 0.952 1.00 7.97 N ATOM 928 CA TYR A 59 9.956 6.121 2.303 1.00 8.45 C ATOM 929 C TYR A 59 10.811 5.165 3.074 1.00 10.98 C ATOM 930 O TYR A 59 10.485 4.860 4.243 1.00 12.95 O ATOM 931 CB TYR A 59 8.472 5.533 2.356 1.00 7.94 C ATOM 932 CG TYR A 59 7.504 6.599 2.061 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.564 7.761 2.854 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.521 6.504 1.070 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.606 8.793 2.686 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.650 7.614 0.881 1.00 6.52 C ATOM 937 CZ TYR A 59 5.636 8.692 1.676 1.00 6.76 C ATOM 938 OH TYR A 59 4.664 9.656 1.395 1.00 7.63 O ATOM 0 H TYR A 59 9.889 5.624 0.334 1.00 7.97 H new ATOM 0 HA TYR A 59 10.078 7.100 2.766 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.366 4.723 1.635 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.273 5.111 3.341 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.344 7.867 3.594 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.426 5.614 0.466 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.623 9.656 3.335 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.961 7.585 0.049 1.00 6.52 H new ATOM 0 HH TYR A 59 5.009 10.544 1.623 1.00 7.63 H new ATOM 948 N ASN A 60 11.900 4.712 2.451 1.00 12.38 N ATOM 949 CA ASN A 60 12.858 3.745 3.014 1.00 13.94 C ATOM 950 C ASN A 60 12.302 2.359 3.295 1.00 14.16 C ATOM 951 O ASN A 60 12.613 1.729 4.241 1.00 14.26 O ATOM 952 CB ASN A 60 13.654 4.226 4.301 1.00 19.23 C ATOM 953 CG ASN A 60 14.571 5.429 3.930 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.606 5.191 3.347 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.089 6.671 4.161 1.00 24.09 N ATOM 0 H ASN A 60 12.152 5.015 1.510 1.00 12.38 H new ATOM 0 HA ASN A 60 13.558 3.681 2.181 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.955 4.517 5.085 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.254 3.407 4.697 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.607 7.488 3.836 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.208 6.791 4.660 1.00 24.09 H new ATOM 962 N ILE A 61 11.372 1.847 2.468 1.00 11.08 N ATOM 963 CA ILE A 61 10.716 0.591 2.648 1.00 11.78 C ATOM 964 C ILE A 61 11.576 -0.543 2.031 1.00 13.74 C ATOM 965 O ILE A 61 11.795 -0.583 0.811 1.00 14.60 O ATOM 966 CB ILE A 61 9.286 0.591 2.078 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.413 1.680 2.819 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.655 -0.784 2.192 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.071 2.037 2.113 1.00 11.42 C ATOM 0 H ILE A 61 11.062 2.337 1.629 1.00 11.08 H new ATOM 0 HA ILE A 61 10.615 0.413 3.719 1.00 11.78 H new ATOM 0 HB ILE A 61 9.332 0.843 1.018 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.194 1.325 3.826 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.005 2.589 2.923 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.645 -0.756 1.782 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.253 -1.506 1.635 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.613 -1.079 3.240 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.543 2.792 2.696 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.277 2.427 1.116 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.453 1.143 2.033 1.00 11.42 H new ATOM 981 N GLN A 62 12.069 -1.471 2.825 1.00 13.97 N ATOM 982 CA GLN A 62 12.893 -2.568 2.405 1.00 15.52 C ATOM 983 C GLN A 62 12.019 -3.810 2.329 1.00 13.94 C ATOM 984 O GLN A 62 10.836 -3.896 2.709 1.00 12.15 O ATOM 985 CB GLN A 62 14.061 -2.760 3.306 1.00 19.53 C ATOM 986 CG GLN A 62 14.861 -1.465 3.633 1.00 26.38 C ATOM 987 CD GLN A 62 16.098 -1.806 4.465 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.328 -2.811 5.133 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.931 -0.734 4.401 1.00 32.71 N ATOM 0 H GLN A 62 11.893 -1.474 3.830 1.00 13.97 H new ATOM 0 HA GLN A 62 13.315 -2.358 1.422 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.711 -3.199 4.241 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.738 -3.482 2.849 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.160 -0.970 2.709 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.228 -0.765 4.179 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.682 0.072 3.827 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.805 -0.735 4.927 1.00 32.71 H new ATOM 998 N LYS A 63 12.609 -4.954 1.829 1.00 11.73 N ATOM 999 CA LYS A 63 12.033 -6.261 1.710 1.00 11.97 C ATOM 1000 C LYS A 63 11.446 -6.825 3.019 1.00 10.41 C ATOM 1001 O LYS A 63 11.911 -6.513 4.113 1.00 9.59 O ATOM 1002 CB LYS A 63 13.121 -7.182 1.192 1.00 13.73 C ATOM 1003 CG LYS A 63 14.211 -7.529 2.161 1.00 16.98 C ATOM 1004 CD LYS A 63 15.386 -8.335 1.626 1.00 20.19 C ATOM 1005 CE LYS A 63 15.162 -9.636 0.842 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.481 -10.250 0.610 1.00 25.97 N ATOM 0 H LYS A 63 13.569 -4.937 1.486 1.00 11.73 H new ATOM 0 HA LYS A 63 11.184 -6.191 1.031 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.655 -8.108 0.855 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.576 -6.717 0.317 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.600 -6.600 2.578 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.766 -8.087 2.985 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.963 -7.670 0.983 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.019 -8.581 2.479 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.517 -10.314 1.401 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.663 -9.431 -0.105 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.363 -11.136 0.079 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.077 -9.596 0.064 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.936 -10.452 1.523 1.00 25.97 H new ATOM 1020 N GLU A 64 10.336 -7.584 2.918 1.00 10.04 N ATOM 1021 CA GLU A 64 9.643 -8.350 4.002 1.00 10.94 C ATOM 1022 C GLU A 64 9.175 -7.401 5.110 1.00 9.74 C ATOM 1023 O GLU A 64 9.472 -7.620 6.296 1.00 9.42 O ATOM 1024 CB GLU A 64 10.471 -9.532 4.509 1.00 18.31 C ATOM 1025 CG GLU A 64 10.617 -10.587 3.383 1.00 24.16 C ATOM 1026 CD GLU A 64 11.510 -11.695 3.908 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.161 -12.416 4.935 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.572 -11.928 3.288 1.00 31.72 O ATOM 0 H GLU A 64 9.860 -7.693 2.023 1.00 10.04 H new ATOM 0 HA GLU A 64 8.749 -8.808 3.579 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.455 -9.189 4.829 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.990 -9.979 5.379 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.642 -10.983 3.100 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.050 -10.137 2.490 1.00 24.16 H new ATOM 1035 N SER A 65 8.514 -6.293 4.730 1.00 6.85 N ATOM 1036 CA SER A 65 8.171 -5.275 5.684 1.00 6.90 C ATOM 1037 C SER A 65 6.658 -4.964 5.569 1.00 4.72 C ATOM 1038 O SER A 65 6.172 -4.956 4.425 1.00 3.91 O ATOM 1039 CB SER A 65 8.870 -3.872 5.447 1.00 7.28 C ATOM 1040 OG SER A 65 10.247 -3.976 5.441 1.00 10.56 O ATOM 0 H SER A 65 8.218 -6.099 3.773 1.00 6.85 H new ATOM 0 HA SER A 65 8.492 -5.682 6.643 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.534 -3.455 4.498 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.562 -3.177 6.228 1.00 7.28 H new ATOM 0 HG SER A 65 10.572 -3.960 4.517 1.00 10.56 H new ATOM 1046 N THR A 66 5.965 -4.773 6.701 1.00 4.48 N ATOM 1047 CA THR A 66 4.540 -4.726 6.890 1.00 3.80 C ATOM 1048 C THR A 66 3.976 -3.341 6.566 1.00 4.60 C ATOM 1049 O THR A 66 4.215 -2.377 7.297 1.00 5.33 O ATOM 1050 CB THR A 66 4.061 -5.310 8.258 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.722 -6.454 8.684 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.556 -5.652 8.127 1.00 3.40 C ATOM 0 H THR A 66 6.455 -4.636 7.585 1.00 4.48 H new ATOM 0 HA THR A 66 4.107 -5.410 6.160 1.00 3.80 H new ATOM 0 HB THR A 66 4.277 -4.544 9.003 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.355 -6.742 9.546 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.193 -6.063 9.069 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.997 -4.748 7.886 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.418 -6.386 7.334 1.00 3.40 H new ATOM 1060 N LEU A 67 3.143 -3.216 5.511 1.00 4.17 N ATOM 1061 CA LEU A 67 2.536 -1.999 5.038 1.00 3.85 C ATOM 1062 C LEU A 67 1.077 -2.213 5.461 1.00 3.80 C ATOM 1063 O LEU A 67 0.547 -3.362 5.345 1.00 5.54 O ATOM 1064 CB LEU A 67 2.670 -1.818 3.573 1.00 7.18 C ATOM 1065 CG LEU A 67 4.034 -1.206 3.133 1.00 9.67 C ATOM 1066 CD1 LEU A 67 5.184 -2.145 3.441 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.893 -0.717 1.671 1.00 11.66 C ATOM 0 H LEU A 67 2.874 -4.023 4.948 1.00 4.17 H new ATOM 0 HA LEU A 67 2.996 -1.096 5.440 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.542 -2.784 3.085 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.864 -1.174 3.221 1.00 7.18 H new ATOM 0 HG LEU A 67 4.298 -0.323 3.715 1.00 9.67 H new ATOM 0 HD11 LEU A 67 6.121 -1.689 3.122 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.220 -2.337 4.513 1.00 8.12 H new ATOM 0 HD13 LEU A 67 5.038 -3.085 2.909 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.837 -0.284 1.340 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.635 -1.559 1.029 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.108 0.037 1.614 1.00 11.66 H new ATOM 1079 N HIS A 68 0.351 -1.162 5.862 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.925 -1.341 6.434 1.00 4.17 C ATOM 1081 C HIS A 68 -2.042 -0.684 5.641 1.00 5.32 C ATOM 1082 O HIS A 68 -1.947 0.428 5.145 1.00 7.70 O ATOM 1083 CB HIS A 68 -0.841 -0.847 7.937 1.00 5.57 C ATOM 1084 CG HIS A 68 0.142 -1.612 8.759 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.445 -1.203 8.835 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.077 -2.676 9.608 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.093 -2.078 9.692 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.294 -2.898 10.239 1.00 16.30 N ATOM 0 H HIS A 68 0.654 -0.191 5.787 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.195 -2.397 6.409 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.570 0.209 7.950 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.827 -0.929 8.394 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.809 -3.272 9.770 1.00 12.79 H new ATOM 0 HE1 HIS A 68 3.157 -2.064 9.874 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.500 -3.571 10.978 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.090 -1.475 5.314 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.176 -1.062 4.458 1.00 3.97 C ATOM 1098 C LEU A 69 -5.461 -0.918 5.201 1.00 5.07 C ATOM 1099 O LEU A 69 -5.813 -1.746 6.020 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.375 -2.135 3.387 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.553 -1.944 2.334 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.324 -0.765 1.352 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.800 -3.215 1.563 1.00 9.96 C ATOM 0 H LEU A 69 -3.186 -2.432 5.655 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.916 -0.093 4.033 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.443 -2.225 2.830 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.535 -3.086 3.895 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.436 -1.696 2.923 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.167 -0.695 0.664 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.237 0.165 1.914 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.408 -0.935 0.787 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.610 -3.057 0.851 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.894 -3.497 1.026 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.075 -4.012 2.254 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.186 0.090 4.907 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.505 0.354 5.438 1.00 6.26 C ATOM 1117 C VAL A 70 -8.293 0.831 4.263 1.00 9.22 C ATOM 1118 O VAL A 70 -7.725 1.385 3.292 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.618 1.506 6.509 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -9.004 1.733 7.046 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.609 1.353 7.652 1.00 8.54 C ATOM 0 H VAL A 70 -5.875 0.808 4.252 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.834 -0.558 5.937 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.364 2.405 5.948 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.984 2.543 7.775 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.672 1.999 6.227 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.362 0.822 7.526 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.733 2.173 8.359 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.779 0.405 8.163 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.597 1.371 7.249 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.615 0.608 4.254 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.419 0.783 3.066 1.00 16.06 C ATOM 1133 C LEU A 71 -11.524 1.770 3.271 1.00 18.09 C ATOM 1134 O LEU A 71 -12.303 1.732 4.229 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.074 -0.540 2.619 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.022 -1.550 2.239 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.805 -2.893 2.012 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.259 -1.079 0.951 1.00 19.57 C ATOM 0 H LEU A 71 -10.142 0.303 5.072 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.728 1.146 2.305 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.692 -0.936 3.424 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.734 -0.357 1.771 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.258 -1.674 3.006 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.105 -3.680 1.731 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.318 -3.175 2.932 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.537 -2.757 1.216 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.502 -1.817 0.687 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.966 -0.973 0.128 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.779 -0.119 1.143 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.630 2.736 2.380 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.634 3.845 2.451 1.00 25.83 C ATOM 1152 C ARG A 72 -14.018 3.311 2.297 1.00 27.74 C ATOM 1153 O ARG A 72 -14.198 2.231 1.763 1.00 30.65 O ATOM 1154 CB ARG A 72 -12.343 4.957 1.318 1.00 28.49 C ATOM 1155 CG ARG A 72 -13.270 6.152 1.376 1.00 31.79 C ATOM 1156 CD ARG A 72 -12.662 7.405 0.715 1.00 34.05 C ATOM 1157 NE ARG A 72 -13.704 8.489 0.660 1.00 35.08 N ATOM 1158 CZ ARG A 72 -13.538 9.563 -0.154 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -12.403 9.937 -0.709 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -14.599 10.338 -0.439 1.00 35.02 N ATOM 0 H ARG A 72 -11.023 2.797 1.563 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.545 4.315 3.430 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -11.314 5.303 1.419 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.428 4.491 0.336 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -14.209 5.904 0.881 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -13.507 6.373 2.417 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.795 7.745 1.281 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.313 7.168 -0.290 1.00 34.05 H new ATOM 0 HE ARG A 72 -14.541 8.417 1.238 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -11.551 9.402 -0.539 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -12.376 10.762 -1.309 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -15.513 10.116 -0.045 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -14.490 11.148 -1.049 1.00 35.02 H new ATOM 1174 N LEU A 73 -15.036 3.944 2.884 1.00 28.93 N ATOM 1175 CA LEU A 73 -16.446 3.498 2.602 1.00 30.76 C ATOM 1176 C LEU A 73 -16.770 3.636 1.138 1.00 32.18 C ATOM 1177 O LEU A 73 -16.388 4.557 0.449 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.375 4.373 3.506 1.00 30.53 C ATOM 1179 CG LEU A 73 -17.254 4.184 4.973 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.920 5.373 5.665 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.903 2.903 5.392 1.00 29.11 C ATOM 0 H LEU A 73 -14.945 4.729 3.528 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.588 2.442 2.833 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -17.178 5.421 3.281 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -18.409 4.175 3.222 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.203 4.130 5.256 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.843 5.255 6.746 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.422 6.295 5.364 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.971 5.418 5.379 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.805 2.781 6.471 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.959 2.926 5.124 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.419 2.067 4.887 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.529 2.669 0.614 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.871 2.664 -0.811 1.00 35.33 C ATOM 1195 C ARG A 74 -18.596 3.920 -1.352 1.00 36.22 C ATOM 1196 O ARG A 74 -18.267 4.401 -2.395 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.711 1.429 -1.113 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.034 0.071 -0.824 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.974 -1.139 -1.188 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.234 -2.396 -0.803 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.398 -3.016 -1.668 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.098 -2.548 -2.893 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.697 -4.041 -1.255 1.00 41.93 N ATOM 0 H ARG A 74 -17.914 1.889 1.147 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.912 2.659 -1.329 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.631 1.487 -0.531 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.997 1.455 -2.164 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.109 -0.003 -1.395 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.763 0.017 0.230 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.921 -1.068 -0.652 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -19.209 -1.139 -2.252 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.367 -2.787 0.130 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.510 -1.674 -3.220 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.459 -3.067 -3.495 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.784 -4.364 -0.291 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.063 -4.517 -1.897 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.586 4.410 -0.545 1.00 36.31 N ATOM 1218 CA GLY A 75 -20.322 5.587 -0.994 1.00 36.07 C ATOM 1219 C GLY A 75 -19.885 6.849 -0.275 1.00 36.16 C ATOM 1220 O GLY A 75 -20.390 7.919 -0.557 1.00 36.26 O ATOM 0 H GLY A 75 -19.864 4.025 0.357 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.179 5.715 -2.067 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -21.388 5.430 -0.831 1.00 36.07 H new ATOM 1224 N GLY A 76 -18.908 6.701 0.619 1.00 36.05 N ATOM 1225 CA GLY A 76 -18.514 7.808 1.463 1.00 36.19 C ATOM 1226 C GLY A 76 -17.033 8.140 1.168 1.00 36.20 C ATOM 1227 O GLY A 76 -16.224 7.854 2.136 1.00 0.00 O ATOM 1228 OXT GLY A 76 -16.656 8.703 0.129 1.00 0.00 O ATOM 0 H GLY A 76 -18.387 5.837 0.770 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -19.144 8.676 1.269 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -18.643 7.549 2.514 1.00 36.19 H new TER 1232 GLY A 76