USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Set 1.1: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 33 ASN : amide:sc= -0.232 K(o=-0.23,f=-2!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 19:sc= -3.42! USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 30:sc= -1.12 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.19! X(o=-2.2!,f=-1.8) USER MOD Single : A 17 SER OG : rot 180:sc= -1.41! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 61:sc= 0.856 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 59:sc= 0.927 USER MOD Single : A 31 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.00905) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 130:sc= 0 USER MOD Single : A 39 GLN : amide:sc=-0.00311 X(o=-0.0031,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -123:sc= -4.74! (180deg=-6.59!) USER MOD Single : A 45 GLN : amide:sc= -0.0796 K(o=-0.08,f=-0.77) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 88:sc= 0.868 USER MOD Single : A 54 THR OG1 : rot -110:sc= 1.12 USER MOD Single : A 58 GLN : amide:sc= -0.526 K(o=-0.53,f=-4!) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.734 13.779 -17.695 1.00 0.00 N ATOM 2 CA MET A 1 -4.222 13.654 -16.290 1.00 0.00 C ATOM 3 C MET A 1 -3.745 12.328 -15.677 1.00 0.00 C ATOM 4 O MET A 1 -4.416 11.322 -15.802 1.00 0.00 O ATOM 5 CB MET A 1 -5.747 13.679 -16.397 1.00 0.00 C ATOM 6 CG MET A 1 -6.345 14.141 -15.066 1.00 0.00 C ATOM 7 SD MET A 1 -7.896 15.023 -15.372 1.00 0.00 S ATOM 8 CE MET A 1 -7.387 16.620 -14.692 1.00 0.00 C ATOM 0 H1 MET A 1 -4.063 14.679 -18.098 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.694 13.755 -17.705 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.104 12.990 -18.263 1.00 0.00 H new ATOM 0 HA MET A 1 -3.845 14.452 -15.650 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.055 14.350 -17.199 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.121 12.687 -16.651 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.524 13.283 -14.419 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.642 14.791 -14.546 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.209 17.331 -14.779 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.121 16.500 -13.642 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.525 16.993 -15.245 1.00 0.00 H new ATOM 20 N PRO A 2 -2.597 12.360 -15.034 1.00 0.00 N ATOM 21 CA PRO A 2 -2.053 11.128 -14.409 1.00 0.00 C ATOM 22 C PRO A 2 -2.850 10.767 -13.145 1.00 0.00 C ATOM 23 O PRO A 2 -3.375 11.635 -12.473 1.00 0.00 O ATOM 24 CB PRO A 2 -0.617 11.505 -14.055 1.00 0.00 C ATOM 25 CG PRO A 2 -0.629 12.994 -13.915 1.00 0.00 C ATOM 26 CD PRO A 2 -1.709 13.517 -14.825 1.00 0.00 C ATOM 0 HA PRO A 2 -2.111 10.258 -15.063 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.300 11.024 -13.129 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.077 11.188 -14.833 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.823 13.282 -12.882 1.00 0.00 H new ATOM 0 HG3 PRO A 2 0.340 13.414 -14.186 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.243 14.352 -14.371 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.296 13.877 -15.767 1.00 0.00 H new ATOM 34 N LYS A 3 -2.946 9.495 -12.814 1.00 0.00 N ATOM 35 CA LYS A 3 -3.707 9.091 -11.594 1.00 0.00 C ATOM 36 C LYS A 3 -2.847 8.162 -10.722 1.00 0.00 C ATOM 37 O LYS A 3 -1.810 7.693 -11.153 1.00 0.00 O ATOM 38 CB LYS A 3 -4.938 8.352 -12.122 1.00 0.00 C ATOM 39 CG LYS A 3 -5.777 9.304 -12.981 1.00 0.00 C ATOM 40 CD LYS A 3 -7.266 9.002 -12.783 1.00 0.00 C ATOM 41 CE LYS A 3 -7.766 8.111 -13.923 1.00 0.00 C ATOM 42 NZ LYS A 3 -9.134 7.689 -13.510 1.00 0.00 N ATOM 0 H LYS A 3 -2.529 8.726 -13.338 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.983 9.944 -10.973 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.631 7.488 -12.712 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.534 7.975 -11.290 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.566 10.338 -12.707 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.510 9.192 -14.032 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.422 8.506 -11.825 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.835 9.931 -12.758 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.789 8.654 -14.868 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.114 7.250 -14.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.544 7.074 -14.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.080 7.169 -12.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.734 8.529 -13.388 1.00 0.00 H new ATOM 56 N PHE A 4 -3.261 7.893 -9.501 1.00 0.00 N ATOM 57 CA PHE A 4 -2.453 6.995 -8.618 1.00 0.00 C ATOM 58 C PHE A 4 -3.199 5.670 -8.383 1.00 0.00 C ATOM 59 O PHE A 4 -4.397 5.587 -8.586 1.00 0.00 O ATOM 60 CB PHE A 4 -2.283 7.770 -7.307 1.00 0.00 C ATOM 61 CG PHE A 4 -1.436 6.969 -6.347 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.109 6.661 -6.673 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.977 6.536 -5.132 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.676 5.920 -5.783 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.192 5.793 -4.242 1.00 0.00 C ATOM 66 CZ PHE A 4 0.133 5.485 -4.567 1.00 0.00 C ATOM 0 H PHE A 4 -4.118 8.256 -9.084 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.490 6.737 -9.059 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.815 8.735 -7.502 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.258 7.973 -6.864 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.308 6.996 -7.611 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.000 6.775 -4.880 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.700 5.684 -6.033 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.610 5.458 -3.304 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.738 4.912 -3.880 1.00 0.00 H new ATOM 76 N TYR A 5 -2.504 4.630 -7.966 1.00 0.00 N ATOM 77 CA TYR A 5 -3.180 3.317 -7.734 1.00 0.00 C ATOM 78 C TYR A 5 -2.560 2.602 -6.519 1.00 0.00 C ATOM 79 O TYR A 5 -1.354 2.475 -6.423 1.00 0.00 O ATOM 80 CB TYR A 5 -2.923 2.521 -9.022 1.00 0.00 C ATOM 81 CG TYR A 5 -3.510 1.131 -8.905 1.00 0.00 C ATOM 82 CD1 TYR A 5 -4.843 0.960 -8.518 1.00 0.00 C ATOM 83 CD2 TYR A 5 -2.716 0.012 -9.189 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.384 -0.327 -8.413 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.256 -1.275 -9.084 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.591 -1.445 -8.696 1.00 0.00 C ATOM 87 OH TYR A 5 -5.124 -2.713 -8.594 1.00 0.00 O ATOM 0 H TYR A 5 -1.501 4.639 -7.779 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.243 3.425 -7.521 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.365 3.040 -9.873 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.851 2.456 -9.210 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.456 1.822 -8.300 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.687 0.143 -9.489 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.413 -0.457 -8.114 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.643 -2.137 -9.302 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.440 -3.375 -8.826 1.00 0.00 H new ATOM 97 N CYS A 6 -3.373 2.119 -5.598 1.00 0.00 N ATOM 98 CA CYS A 6 -2.814 1.400 -4.411 1.00 0.00 C ATOM 99 C CYS A 6 -3.148 -0.097 -4.508 1.00 0.00 C ATOM 100 O CYS A 6 -4.153 -0.544 -3.990 1.00 0.00 O ATOM 101 CB CYS A 6 -3.490 2.027 -3.184 1.00 0.00 C ATOM 102 SG CYS A 6 -2.548 1.596 -1.699 1.00 0.00 S ATOM 0 H CYS A 6 -4.390 2.194 -5.622 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.729 1.489 -4.351 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.540 3.110 -3.296 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.515 1.668 -3.096 1.00 0.00 H new ATOM 107 N ASP A 7 -2.318 -0.880 -5.178 1.00 0.00 N ATOM 108 CA ASP A 7 -2.609 -2.360 -5.310 1.00 0.00 C ATOM 109 C ASP A 7 -2.915 -2.986 -3.935 1.00 0.00 C ATOM 110 O ASP A 7 -3.753 -3.863 -3.829 1.00 0.00 O ATOM 111 CB ASP A 7 -1.352 -3.007 -5.915 1.00 0.00 C ATOM 112 CG ASP A 7 -0.140 -2.710 -5.030 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.444 -1.651 -5.194 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.184 -3.547 -4.202 1.00 0.00 O ATOM 0 H ASP A 7 -1.462 -0.564 -5.634 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.483 -2.522 -5.941 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.493 -4.084 -6.005 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.182 -2.623 -6.921 1.00 0.00 H new ATOM 119 N TYR A 8 -2.260 -2.539 -2.881 1.00 0.00 N ATOM 120 CA TYR A 8 -2.555 -3.126 -1.523 1.00 0.00 C ATOM 121 C TYR A 8 -4.026 -2.862 -1.145 1.00 0.00 C ATOM 122 O TYR A 8 -4.634 -3.650 -0.443 1.00 0.00 O ATOM 123 CB TYR A 8 -1.613 -2.440 -0.514 1.00 0.00 C ATOM 124 CG TYR A 8 -0.168 -2.644 -0.924 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.704 -1.550 -0.957 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.297 -3.920 -1.275 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.038 -1.727 -1.343 1.00 0.00 C ATOM 128 CE2 TYR A 8 1.632 -4.097 -1.659 1.00 0.00 C ATOM 129 CZ TYR A 8 2.501 -3.000 -1.693 1.00 0.00 C ATOM 130 OH TYR A 8 3.817 -3.175 -2.073 1.00 0.00 O ATOM 0 H TYR A 8 -1.548 -1.809 -2.899 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.397 -4.204 -1.523 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.837 -1.375 -0.463 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.777 -2.849 0.483 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.347 -0.568 -0.684 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.374 -4.766 -1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.709 -0.881 -1.371 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.991 -5.079 -1.929 1.00 0.00 H new ATOM 0 HH TYR A 8 4.351 -2.414 -1.764 1.00 0.00 H new ATOM 140 N CYS A 9 -4.611 -1.767 -1.603 1.00 0.00 N ATOM 141 CA CYS A 9 -6.046 -1.484 -1.259 1.00 0.00 C ATOM 142 C CYS A 9 -7.009 -1.902 -2.395 1.00 0.00 C ATOM 143 O CYS A 9 -8.206 -1.725 -2.272 1.00 0.00 O ATOM 144 CB CYS A 9 -6.122 0.031 -1.047 1.00 0.00 C ATOM 145 SG CYS A 9 -5.400 0.451 0.554 1.00 0.00 S ATOM 0 H CYS A 9 -4.159 -1.068 -2.193 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.348 -2.051 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.589 0.548 -1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.159 0.363 -1.089 1.00 0.00 H new ATOM 150 N ASP A 10 -6.521 -2.450 -3.502 1.00 0.00 N ATOM 151 CA ASP A 10 -7.440 -2.859 -4.615 1.00 0.00 C ATOM 152 C ASP A 10 -8.353 -1.689 -5.030 1.00 0.00 C ATOM 153 O ASP A 10 -9.513 -1.888 -5.340 1.00 0.00 O ATOM 154 CB ASP A 10 -8.270 -4.018 -4.054 1.00 0.00 C ATOM 155 CG ASP A 10 -7.464 -5.314 -4.147 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.177 -5.733 -5.257 1.00 0.00 O ATOM 157 OD2 ASP A 10 -7.147 -5.867 -3.107 1.00 0.00 O ATOM 0 H ASP A 10 -5.531 -2.627 -3.673 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.885 -3.152 -5.507 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.539 -3.818 -3.017 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.201 -4.116 -4.612 1.00 0.00 H new ATOM 162 N THR A 11 -7.841 -0.475 -5.046 1.00 0.00 N ATOM 163 CA THR A 11 -8.685 0.691 -5.451 1.00 0.00 C ATOM 164 C THR A 11 -7.868 1.651 -6.331 1.00 0.00 C ATOM 165 O THR A 11 -6.664 1.514 -6.443 1.00 0.00 O ATOM 166 CB THR A 11 -9.116 1.364 -4.137 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.034 2.408 -4.429 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.903 1.948 -3.400 1.00 0.00 C ATOM 0 H THR A 11 -6.879 -0.247 -4.796 1.00 0.00 H new ATOM 0 HA THR A 11 -9.552 0.391 -6.039 1.00 0.00 H new ATOM 0 HB THR A 11 -9.584 0.616 -3.497 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.314 2.840 -3.595 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.232 2.419 -2.474 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.198 1.149 -3.170 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.417 2.691 -4.032 1.00 0.00 H new ATOM 176 N TYR A 12 -8.506 2.616 -6.961 1.00 0.00 N ATOM 177 CA TYR A 12 -7.749 3.565 -7.831 1.00 0.00 C ATOM 178 C TYR A 12 -7.942 5.013 -7.359 1.00 0.00 C ATOM 179 O TYR A 12 -9.031 5.406 -6.982 1.00 0.00 O ATOM 180 CB TYR A 12 -8.339 3.372 -9.224 1.00 0.00 C ATOM 181 CG TYR A 12 -7.368 3.891 -10.259 1.00 0.00 C ATOM 182 CD1 TYR A 12 -6.305 3.086 -10.681 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.532 5.173 -10.795 1.00 0.00 C ATOM 184 CE1 TYR A 12 -5.403 3.562 -11.639 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.631 5.650 -11.754 1.00 0.00 C ATOM 186 CZ TYR A 12 -5.565 4.844 -12.176 1.00 0.00 C ATOM 187 OH TYR A 12 -4.677 5.314 -13.121 1.00 0.00 O ATOM 0 H TYR A 12 -9.511 2.782 -6.908 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.676 3.374 -7.806 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.545 2.316 -9.400 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.289 3.900 -9.304 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.180 2.096 -10.267 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.353 5.794 -10.469 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.582 2.940 -11.964 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.757 6.639 -12.169 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.326 4.562 -13.642 1.00 0.00 H new ATOM 197 N LEU A 13 -6.897 5.817 -7.388 1.00 0.00 N ATOM 198 CA LEU A 13 -7.036 7.243 -6.953 1.00 0.00 C ATOM 199 C LEU A 13 -7.004 8.159 -8.188 1.00 0.00 C ATOM 200 O LEU A 13 -6.420 7.813 -9.198 1.00 0.00 O ATOM 201 CB LEU A 13 -5.832 7.514 -6.042 1.00 0.00 C ATOM 202 CG LEU A 13 -6.104 6.946 -4.646 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.601 5.503 -4.575 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.373 7.792 -3.599 1.00 0.00 C ATOM 0 H LEU A 13 -5.962 5.545 -7.693 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.974 7.431 -6.431 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.936 7.058 -6.462 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.645 8.586 -5.979 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.176 6.968 -4.448 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.795 5.099 -3.581 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.120 4.900 -5.320 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.529 5.481 -4.773 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.566 7.388 -2.605 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.301 7.770 -3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.730 8.821 -3.648 1.00 0.00 H new ATOM 216 N THR A 14 -7.630 9.318 -8.126 1.00 0.00 N ATOM 217 CA THR A 14 -7.626 10.231 -9.321 1.00 0.00 C ATOM 218 C THR A 14 -6.565 11.342 -9.186 1.00 0.00 C ATOM 219 O THR A 14 -6.027 11.797 -10.179 1.00 0.00 O ATOM 220 CB THR A 14 -9.048 10.822 -9.420 1.00 0.00 C ATOM 221 OG1 THR A 14 -9.157 11.573 -10.620 1.00 0.00 O ATOM 222 CG2 THR A 14 -9.353 11.736 -8.225 1.00 0.00 C ATOM 0 H THR A 14 -8.136 9.666 -7.312 1.00 0.00 H new ATOM 0 HA THR A 14 -7.365 9.682 -10.226 1.00 0.00 H new ATOM 0 HB THR A 14 -9.764 10.000 -9.417 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.059 11.950 -10.689 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.362 12.138 -8.322 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.278 11.163 -7.301 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.636 12.557 -8.202 1.00 0.00 H new ATOM 230 N HIS A 15 -6.252 11.787 -7.983 1.00 0.00 N ATOM 231 CA HIS A 15 -5.225 12.864 -7.833 1.00 0.00 C ATOM 232 C HIS A 15 -3.963 12.303 -7.163 1.00 0.00 C ATOM 233 O HIS A 15 -4.031 11.732 -6.090 1.00 0.00 O ATOM 234 CB HIS A 15 -5.876 13.929 -6.946 1.00 0.00 C ATOM 235 CG HIS A 15 -7.103 14.475 -7.624 1.00 0.00 C ATOM 236 ND1 HIS A 15 -7.114 14.828 -8.964 1.00 0.00 N ATOM 237 CD2 HIS A 15 -8.367 14.736 -7.156 1.00 0.00 C ATOM 238 CE1 HIS A 15 -8.349 15.276 -9.254 1.00 0.00 C ATOM 239 NE2 HIS A 15 -9.153 15.241 -8.188 1.00 0.00 N ATOM 0 H HIS A 15 -6.662 11.451 -7.111 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.920 13.274 -8.796 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.144 13.498 -5.981 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.168 14.735 -6.750 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.701 14.574 -6.142 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.653 15.622 -10.231 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.132 15.523 -8.140 1.00 0.00 H new ATOM 247 N ASP A 16 -2.809 12.461 -7.778 1.00 0.00 N ATOM 248 CA ASP A 16 -1.552 11.937 -7.159 1.00 0.00 C ATOM 249 C ASP A 16 -0.675 13.109 -6.694 1.00 0.00 C ATOM 250 O ASP A 16 0.163 13.592 -7.431 1.00 0.00 O ATOM 251 CB ASP A 16 -0.853 11.143 -8.265 1.00 0.00 C ATOM 252 CG ASP A 16 0.422 10.506 -7.709 1.00 0.00 C ATOM 253 OD1 ASP A 16 0.323 9.438 -7.127 1.00 0.00 O ATOM 254 OD2 ASP A 16 1.477 11.097 -7.872 1.00 0.00 O ATOM 0 H ASP A 16 -2.688 12.928 -8.677 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.748 11.314 -6.286 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.520 10.371 -8.650 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.610 11.800 -9.100 1.00 0.00 H new ATOM 259 N SER A 17 -0.866 13.575 -5.478 1.00 0.00 N ATOM 260 CA SER A 17 -0.051 14.719 -4.971 1.00 0.00 C ATOM 261 C SER A 17 0.467 14.404 -3.559 1.00 0.00 C ATOM 262 O SER A 17 0.192 13.344 -3.031 1.00 0.00 O ATOM 263 CB SER A 17 -1.021 15.904 -4.947 1.00 0.00 C ATOM 264 OG SER A 17 -0.425 17.010 -5.613 1.00 0.00 O ATOM 0 H SER A 17 -1.553 13.209 -4.819 1.00 0.00 H new ATOM 0 HA SER A 17 0.823 14.924 -5.589 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.958 15.633 -5.434 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.262 16.171 -3.918 1.00 0.00 H new ATOM 0 HG SER A 17 -1.043 17.770 -5.602 1.00 0.00 H new ATOM 270 N PRO A 18 1.202 15.330 -2.980 1.00 0.00 N ATOM 271 CA PRO A 18 1.741 15.109 -1.615 1.00 0.00 C ATOM 272 C PRO A 18 0.621 15.162 -0.557 1.00 0.00 C ATOM 273 O PRO A 18 0.734 14.546 0.486 1.00 0.00 O ATOM 274 CB PRO A 18 2.736 16.252 -1.427 1.00 0.00 C ATOM 275 CG PRO A 18 2.278 17.326 -2.359 1.00 0.00 C ATOM 276 CD PRO A 18 1.595 16.646 -3.517 1.00 0.00 C ATOM 0 HA PRO A 18 2.202 14.128 -1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.743 16.603 -0.395 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.751 15.933 -1.662 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.593 18.008 -1.854 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.123 17.921 -2.706 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.728 17.213 -3.857 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.265 16.544 -4.371 1.00 0.00 H new ATOM 284 N SER A 19 -0.463 15.879 -0.805 1.00 0.00 N ATOM 285 CA SER A 19 -1.568 15.930 0.213 1.00 0.00 C ATOM 286 C SER A 19 -2.578 14.800 -0.048 1.00 0.00 C ATOM 287 O SER A 19 -3.058 14.175 0.878 1.00 0.00 O ATOM 288 CB SER A 19 -2.239 17.300 0.053 1.00 0.00 C ATOM 289 OG SER A 19 -1.298 18.321 0.358 1.00 0.00 O ATOM 0 H SER A 19 -0.625 16.421 -1.654 1.00 0.00 H new ATOM 0 HA SER A 19 -1.186 15.798 1.225 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.607 17.421 -0.966 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.102 17.375 0.715 1.00 0.00 H new ATOM 0 HG SER A 19 -1.722 19.198 0.255 1.00 0.00 H new ATOM 295 N VAL A 20 -2.902 14.523 -1.297 1.00 0.00 N ATOM 296 CA VAL A 20 -3.886 13.415 -1.584 1.00 0.00 C ATOM 297 C VAL A 20 -3.251 12.056 -1.242 1.00 0.00 C ATOM 298 O VAL A 20 -3.858 11.245 -0.566 1.00 0.00 O ATOM 299 CB VAL A 20 -4.219 13.497 -3.088 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.157 12.348 -3.481 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.902 14.836 -3.380 1.00 0.00 C ATOM 0 H VAL A 20 -2.536 15.006 -2.117 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.791 13.517 -0.984 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.298 13.418 -3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.387 12.414 -4.544 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.671 11.395 -3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.080 12.419 -2.905 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.140 14.899 -4.442 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.820 14.911 -2.798 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.233 15.653 -3.109 1.00 0.00 H new ATOM 311 N ARG A 21 -2.038 11.795 -1.694 1.00 0.00 N ATOM 312 CA ARG A 21 -1.394 10.470 -1.366 1.00 0.00 C ATOM 313 C ARG A 21 -1.292 10.314 0.158 1.00 0.00 C ATOM 314 O ARG A 21 -1.726 9.319 0.708 1.00 0.00 O ATOM 315 CB ARG A 21 0.008 10.483 -1.996 1.00 0.00 C ATOM 316 CG ARG A 21 -0.104 10.205 -3.496 1.00 0.00 C ATOM 317 CD ARG A 21 1.203 10.601 -4.187 1.00 0.00 C ATOM 318 NE ARG A 21 2.237 9.711 -3.593 1.00 0.00 N ATOM 319 CZ ARG A 21 2.529 8.575 -4.165 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.139 7.453 -3.625 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.211 8.562 -5.278 1.00 0.00 N ATOM 0 H ARG A 21 -1.476 12.427 -2.264 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.980 9.637 -1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.484 11.449 -1.829 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.638 9.731 -1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.312 9.149 -3.666 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.937 10.767 -3.920 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.136 10.463 -5.266 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.439 11.651 -4.014 1.00 0.00 H new ATOM 0 HE ARG A 21 2.718 9.989 -2.738 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.606 7.464 -2.756 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.367 6.565 -4.072 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.515 9.439 -5.700 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.440 7.674 -5.726 1.00 0.00 H new ATOM 335 N LYS A 22 -0.742 11.295 0.853 1.00 0.00 N ATOM 336 CA LYS A 22 -0.653 11.178 2.355 1.00 0.00 C ATOM 337 C LYS A 22 -2.071 11.025 2.927 1.00 0.00 C ATOM 338 O LYS A 22 -2.297 10.232 3.821 1.00 0.00 O ATOM 339 CB LYS A 22 -0.002 12.469 2.880 1.00 0.00 C ATOM 340 CG LYS A 22 1.498 12.240 3.087 1.00 0.00 C ATOM 341 CD LYS A 22 2.267 12.741 1.864 1.00 0.00 C ATOM 342 CE LYS A 22 3.681 12.156 1.874 1.00 0.00 C ATOM 343 NZ LYS A 22 4.289 12.601 0.589 1.00 0.00 N ATOM 0 H LYS A 22 -0.359 12.153 0.456 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.061 10.312 2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.162 13.283 2.172 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.468 12.767 3.819 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.836 12.764 3.981 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.696 11.180 3.244 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.748 12.450 0.951 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.313 13.830 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.253 12.519 2.728 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.658 11.069 1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.262 12.239 0.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.727 12.235 -0.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.303 13.640 0.553 1.00 0.00 H new ATOM 357 N THR A 23 -3.044 11.755 2.397 1.00 0.00 N ATOM 358 CA THR A 23 -4.459 11.603 2.908 1.00 0.00 C ATOM 359 C THR A 23 -4.850 10.115 2.815 1.00 0.00 C ATOM 360 O THR A 23 -5.411 9.559 3.740 1.00 0.00 O ATOM 361 CB THR A 23 -5.353 12.467 1.992 1.00 0.00 C ATOM 362 OG1 THR A 23 -5.020 13.836 2.171 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.830 12.261 2.336 1.00 0.00 C ATOM 0 H THR A 23 -2.922 12.436 1.648 1.00 0.00 H new ATOM 0 HA THR A 23 -4.567 11.922 3.945 1.00 0.00 H new ATOM 0 HB THR A 23 -5.187 12.171 0.956 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.081 13.979 1.929 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.446 12.877 1.681 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.093 11.212 2.199 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.005 12.547 3.373 1.00 0.00 H new ATOM 371 N HIS A 24 -4.514 9.460 1.719 1.00 0.00 N ATOM 372 CA HIS A 24 -4.828 7.997 1.604 1.00 0.00 C ATOM 373 C HIS A 24 -3.991 7.232 2.645 1.00 0.00 C ATOM 374 O HIS A 24 -4.473 6.315 3.283 1.00 0.00 O ATOM 375 CB HIS A 24 -4.425 7.562 0.181 1.00 0.00 C ATOM 376 CG HIS A 24 -4.720 6.094 0.012 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.981 5.619 -0.309 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.932 4.984 0.173 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.914 4.274 -0.319 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.684 3.836 -0.029 1.00 0.00 N ATOM 0 H HIS A 24 -4.043 9.871 0.913 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.884 7.793 1.781 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.974 8.144 -0.560 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.365 7.754 0.015 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.808 6.184 -0.502 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.881 5.001 0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.752 3.628 -0.535 1.00 0.00 H new ATOM 388 N CYS A 25 -2.737 7.606 2.821 1.00 0.00 N ATOM 389 CA CYS A 25 -1.874 6.899 3.820 1.00 0.00 C ATOM 390 C CYS A 25 -1.919 7.633 5.170 1.00 0.00 C ATOM 391 O CYS A 25 -0.896 8.039 5.693 1.00 0.00 O ATOM 392 CB CYS A 25 -0.458 6.944 3.236 1.00 0.00 C ATOM 393 SG CYS A 25 0.555 5.650 3.995 1.00 0.00 S ATOM 0 H CYS A 25 -2.281 8.366 2.316 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.207 5.876 3.998 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.495 6.804 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.011 7.922 3.415 1.00 0.00 H new ATOM 0 HG CYS A 25 1.755 5.690 3.496 1.00 0.00 H new ATOM 399 N SER A 26 -3.092 7.811 5.743 1.00 0.00 N ATOM 400 CA SER A 26 -3.181 8.520 7.057 1.00 0.00 C ATOM 401 C SER A 26 -3.646 7.554 8.158 1.00 0.00 C ATOM 402 O SER A 26 -4.407 7.931 9.030 1.00 0.00 O ATOM 403 CB SER A 26 -4.213 9.628 6.845 1.00 0.00 C ATOM 404 OG SER A 26 -3.566 10.775 6.307 1.00 0.00 O ATOM 0 H SER A 26 -3.982 7.497 5.357 1.00 0.00 H new ATOM 0 HA SER A 26 -2.216 8.917 7.373 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.996 9.287 6.168 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.695 9.878 7.790 1.00 0.00 H new ATOM 0 HG SER A 26 -3.143 10.542 5.454 1.00 0.00 H new ATOM 410 N GLY A 27 -3.200 6.312 8.130 1.00 0.00 N ATOM 411 CA GLY A 27 -3.630 5.344 9.182 1.00 0.00 C ATOM 412 C GLY A 27 -2.557 4.262 9.367 1.00 0.00 C ATOM 413 O GLY A 27 -2.190 3.588 8.423 1.00 0.00 O ATOM 0 H GLY A 27 -2.563 5.937 7.427 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.797 5.867 10.123 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.577 4.884 8.900 1.00 0.00 H new ATOM 417 N ARG A 28 -2.061 4.072 10.576 1.00 0.00 N ATOM 418 CA ARG A 28 -1.020 3.001 10.793 1.00 0.00 C ATOM 419 C ARG A 28 -1.532 1.640 10.262 1.00 0.00 C ATOM 420 O ARG A 28 -0.748 0.805 9.852 1.00 0.00 O ATOM 421 CB ARG A 28 -0.783 2.924 12.311 1.00 0.00 C ATOM 422 CG ARG A 28 0.280 1.865 12.618 1.00 0.00 C ATOM 423 CD ARG A 28 0.314 1.595 14.124 1.00 0.00 C ATOM 424 NE ARG A 28 -0.662 0.491 14.338 1.00 0.00 N ATOM 425 CZ ARG A 28 -1.830 0.745 14.862 1.00 0.00 C ATOM 426 NH1 ARG A 28 -1.910 1.296 16.042 1.00 0.00 N ATOM 427 NH2 ARG A 28 -2.919 0.448 14.205 1.00 0.00 N ATOM 0 H ARG A 28 -2.325 4.601 11.407 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.098 3.235 10.261 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.461 3.895 12.688 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.714 2.677 12.821 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.058 0.945 12.078 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.257 2.206 12.277 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.313 1.308 14.451 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.036 2.483 14.691 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.418 -0.464 14.075 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.060 1.528 16.555 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.823 1.494 16.451 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.857 0.018 13.282 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.832 0.646 14.615 1.00 0.00 H new ATOM 441 N LYS A 29 -2.835 1.413 10.261 1.00 0.00 N ATOM 442 CA LYS A 29 -3.363 0.098 9.743 1.00 0.00 C ATOM 443 C LYS A 29 -2.950 -0.114 8.275 1.00 0.00 C ATOM 444 O LYS A 29 -2.769 -1.238 7.849 1.00 0.00 O ATOM 445 CB LYS A 29 -4.895 0.158 9.852 1.00 0.00 C ATOM 446 CG LYS A 29 -5.453 -1.258 10.000 1.00 0.00 C ATOM 447 CD LYS A 29 -6.833 -1.198 10.659 1.00 0.00 C ATOM 448 CE LYS A 29 -7.348 -2.620 10.898 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.129 -2.955 9.675 1.00 0.00 N ATOM 0 H LYS A 29 -3.543 2.069 10.590 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.957 -0.732 10.322 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.185 0.766 10.709 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.315 0.635 8.966 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.526 -1.735 9.023 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.777 -1.865 10.602 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.773 -0.658 11.604 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.528 -0.650 10.022 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.525 -3.319 11.045 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.971 -2.670 11.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.515 -3.917 9.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.910 -2.277 9.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.508 -2.906 8.842 1.00 0.00 H new ATOM 463 N HIS A 30 -2.810 0.945 7.487 1.00 0.00 N ATOM 464 CA HIS A 30 -2.418 0.761 6.035 1.00 0.00 C ATOM 465 C HIS A 30 -1.203 -0.178 5.901 1.00 0.00 C ATOM 466 O HIS A 30 -1.221 -1.097 5.104 1.00 0.00 O ATOM 467 CB HIS A 30 -2.058 2.154 5.492 1.00 0.00 C ATOM 468 CG HIS A 30 -2.090 2.124 3.989 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.936 2.053 3.224 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.131 2.136 3.097 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.310 2.024 1.931 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.638 2.072 1.797 1.00 0.00 N ATOM 0 H HIS A 30 -2.948 1.912 7.781 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.240 0.311 5.477 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.762 2.897 5.868 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.068 2.448 5.840 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.021 2.027 3.576 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.176 2.187 3.363 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.620 1.969 1.102 1.00 0.00 H new ATOM 480 N LYS A 31 -0.153 0.033 6.674 1.00 0.00 N ATOM 481 CA LYS A 31 1.044 -0.884 6.564 1.00 0.00 C ATOM 482 C LYS A 31 0.609 -2.327 6.859 1.00 0.00 C ATOM 483 O LYS A 31 0.832 -3.217 6.060 1.00 0.00 O ATOM 484 CB LYS A 31 2.079 -0.415 7.601 1.00 0.00 C ATOM 485 CG LYS A 31 3.115 0.480 6.917 1.00 0.00 C ATOM 486 CD LYS A 31 4.327 0.652 7.834 1.00 0.00 C ATOM 487 CE LYS A 31 4.944 2.036 7.613 1.00 0.00 C ATOM 488 NZ LYS A 31 4.140 2.954 8.466 1.00 0.00 N ATOM 0 H LYS A 31 -0.071 0.782 7.362 1.00 0.00 H new ATOM 0 HA LYS A 31 1.473 -0.854 5.562 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.584 0.131 8.404 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.570 -1.275 8.056 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.423 0.039 5.969 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.677 1.452 6.689 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.027 0.538 8.876 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.065 -0.124 7.628 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.996 2.050 7.899 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.895 2.327 6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.078 3.887 8.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.184 2.565 8.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.596 3.053 9.395 1.00 0.00 H new ATOM 502 N GLU A 32 -0.037 -2.566 7.985 1.00 0.00 N ATOM 503 CA GLU A 32 -0.506 -3.966 8.288 1.00 0.00 C ATOM 504 C GLU A 32 -1.484 -4.417 7.188 1.00 0.00 C ATOM 505 O GLU A 32 -1.458 -5.555 6.759 1.00 0.00 O ATOM 506 CB GLU A 32 -1.221 -3.914 9.648 1.00 0.00 C ATOM 507 CG GLU A 32 -1.576 -5.335 10.092 1.00 0.00 C ATOM 508 CD GLU A 32 -1.809 -5.353 11.605 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.556 -4.512 12.079 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.239 -6.207 12.262 1.00 0.00 O ATOM 0 H GLU A 32 -0.256 -1.867 8.695 1.00 0.00 H new ATOM 0 HA GLU A 32 0.325 -4.671 8.321 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.579 -3.439 10.390 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.124 -3.308 9.573 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.470 -5.678 9.571 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.771 -6.022 9.829 1.00 0.00 H new ATOM 517 N ASN A 33 -2.340 -3.525 6.716 1.00 0.00 N ATOM 518 CA ASN A 33 -3.308 -3.913 5.625 1.00 0.00 C ATOM 519 C ASN A 33 -2.540 -4.456 4.408 1.00 0.00 C ATOM 520 O ASN A 33 -2.968 -5.405 3.778 1.00 0.00 O ATOM 521 CB ASN A 33 -4.070 -2.632 5.243 1.00 0.00 C ATOM 522 CG ASN A 33 -5.206 -2.394 6.245 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.723 -3.331 6.821 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.623 -1.175 6.486 1.00 0.00 N ATOM 0 H ASN A 33 -2.409 -2.559 7.035 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.992 -4.693 5.960 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.390 -1.780 5.238 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.474 -2.723 4.235 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.378 -1.017 7.154 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.193 -0.385 6.006 1.00 0.00 H new ATOM 531 N VAL A 34 -1.404 -3.869 4.071 1.00 0.00 N ATOM 532 CA VAL A 34 -0.625 -4.383 2.885 1.00 0.00 C ATOM 533 C VAL A 34 -0.228 -5.852 3.120 1.00 0.00 C ATOM 534 O VAL A 34 -0.252 -6.651 2.203 1.00 0.00 O ATOM 535 CB VAL A 34 0.625 -3.488 2.756 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.527 -3.990 1.619 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.177 -2.051 2.461 1.00 0.00 C ATOM 0 H VAL A 34 -0.990 -3.072 4.555 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.216 -4.347 1.970 1.00 0.00 H new ATOM 0 HB VAL A 34 1.190 -3.521 3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.405 -3.348 1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.842 -5.012 1.829 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.975 -3.966 0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.053 -1.409 2.368 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.389 -2.030 1.530 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.452 -1.691 3.276 1.00 0.00 H new ATOM 547 N LYS A 35 0.128 -6.225 4.339 1.00 0.00 N ATOM 548 CA LYS A 35 0.510 -7.665 4.598 1.00 0.00 C ATOM 549 C LYS A 35 -0.608 -8.600 4.112 1.00 0.00 C ATOM 550 O LYS A 35 -0.343 -9.639 3.539 1.00 0.00 O ATOM 551 CB LYS A 35 0.698 -7.810 6.117 1.00 0.00 C ATOM 552 CG LYS A 35 1.438 -9.115 6.416 1.00 0.00 C ATOM 553 CD LYS A 35 1.679 -9.232 7.923 1.00 0.00 C ATOM 554 CE LYS A 35 3.030 -8.605 8.275 1.00 0.00 C ATOM 555 NZ LYS A 35 3.209 -8.871 9.729 1.00 0.00 N ATOM 0 H LYS A 35 0.170 -5.609 5.151 1.00 0.00 H new ATOM 0 HA LYS A 35 1.423 -7.930 4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.261 -6.962 6.507 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.271 -7.806 6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.854 -9.965 6.063 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.388 -9.137 5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.880 -8.731 8.470 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.663 -10.279 8.224 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.836 -9.049 7.690 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.036 -7.535 8.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.115 -8.471 10.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.431 -8.431 10.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.206 -9.897 9.897 1.00 0.00 H new ATOM 569 N ASP A 36 -1.860 -8.233 4.320 1.00 0.00 N ATOM 570 CA ASP A 36 -2.982 -9.116 3.840 1.00 0.00 C ATOM 571 C ASP A 36 -2.877 -9.320 2.317 1.00 0.00 C ATOM 572 O ASP A 36 -3.197 -10.382 1.814 1.00 0.00 O ATOM 573 CB ASP A 36 -4.295 -8.394 4.185 1.00 0.00 C ATOM 574 CG ASP A 36 -5.482 -9.284 3.809 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.804 -9.341 2.633 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.048 -9.893 4.701 1.00 0.00 O ATOM 0 H ASP A 36 -2.148 -7.376 4.793 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.939 -10.097 4.314 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.325 -8.160 5.249 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.353 -7.447 3.649 1.00 0.00 H new ATOM 581 N TYR A 37 -2.432 -8.320 1.574 1.00 0.00 N ATOM 582 CA TYR A 37 -2.319 -8.501 0.081 1.00 0.00 C ATOM 583 C TYR A 37 -1.277 -9.585 -0.238 1.00 0.00 C ATOM 584 O TYR A 37 -1.562 -10.524 -0.957 1.00 0.00 O ATOM 585 CB TYR A 37 -1.872 -7.151 -0.498 1.00 0.00 C ATOM 586 CG TYR A 37 -1.949 -7.200 -2.005 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.854 -7.655 -2.749 1.00 0.00 C ATOM 588 CD2 TYR A 37 -3.117 -6.789 -2.659 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.926 -7.700 -4.146 1.00 0.00 C ATOM 590 CE2 TYR A 37 -3.189 -6.834 -4.057 1.00 0.00 C ATOM 591 CZ TYR A 37 -2.094 -7.289 -4.800 1.00 0.00 C ATOM 592 OH TYR A 37 -2.166 -7.334 -6.177 1.00 0.00 O ATOM 0 H TYR A 37 -2.148 -7.407 1.928 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.270 -8.814 -0.350 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.507 -6.351 -0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.853 -6.927 -0.182 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.047 -7.972 -2.245 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.962 -6.437 -2.086 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.081 -8.052 -4.719 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.090 -6.517 -4.562 1.00 0.00 H new ATOM 0 HH TYR A 37 -3.045 -7.015 -6.469 1.00 0.00 H new ATOM 602 N TYR A 38 -0.075 -9.475 0.296 1.00 0.00 N ATOM 603 CA TYR A 38 0.965 -10.521 0.016 1.00 0.00 C ATOM 604 C TYR A 38 1.086 -11.509 1.194 1.00 0.00 C ATOM 605 O TYR A 38 2.158 -11.999 1.483 1.00 0.00 O ATOM 606 CB TYR A 38 2.293 -9.770 -0.249 1.00 0.00 C ATOM 607 CG TYR A 38 2.807 -9.056 0.991 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.475 -7.712 1.214 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.635 -9.726 1.902 1.00 0.00 C ATOM 610 CE1 TYR A 38 2.959 -7.045 2.343 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.118 -9.058 3.035 1.00 0.00 C ATOM 612 CZ TYR A 38 3.779 -7.718 3.255 1.00 0.00 C ATOM 613 OH TYR A 38 4.258 -7.060 4.370 1.00 0.00 O ATOM 0 H TYR A 38 0.225 -8.715 0.906 1.00 0.00 H new ATOM 0 HA TYR A 38 0.694 -11.123 -0.851 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.045 -10.478 -0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.145 -9.044 -1.049 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.843 -7.190 0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.901 -10.759 1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.700 -6.010 2.511 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.752 -9.577 3.739 1.00 0.00 H new ATOM 0 HH TYR A 38 4.082 -7.599 5.169 1.00 0.00 H new ATOM 623 N GLN A 39 -0.008 -11.832 1.862 1.00 0.00 N ATOM 624 CA GLN A 39 0.078 -12.810 3.005 1.00 0.00 C ATOM 625 C GLN A 39 0.006 -14.253 2.478 1.00 0.00 C ATOM 626 O GLN A 39 0.683 -15.131 2.981 1.00 0.00 O ATOM 627 CB GLN A 39 -1.117 -12.515 3.925 1.00 0.00 C ATOM 628 CG GLN A 39 -0.663 -12.544 5.386 1.00 0.00 C ATOM 629 CD GLN A 39 -1.888 -12.489 6.306 1.00 0.00 C ATOM 630 OE1 GLN A 39 -2.036 -11.563 7.078 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.783 -13.446 6.261 1.00 0.00 N ATOM 0 H GLN A 39 -0.941 -11.467 1.668 1.00 0.00 H new ATOM 0 HA GLN A 39 1.021 -12.706 3.542 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.541 -11.540 3.685 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.903 -13.253 3.764 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.089 -13.450 5.581 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.004 -11.700 5.590 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.664 -14.226 5.615 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.599 -13.411 6.872 1.00 0.00 H new ATOM 640 N LYS A 40 -0.801 -14.509 1.470 1.00 0.00 N ATOM 641 CA LYS A 40 -0.897 -15.901 0.921 1.00 0.00 C ATOM 642 C LYS A 40 -0.299 -15.991 -0.500 1.00 0.00 C ATOM 643 O LYS A 40 -0.626 -16.897 -1.245 1.00 0.00 O ATOM 644 CB LYS A 40 -2.392 -16.198 0.870 1.00 0.00 C ATOM 645 CG LYS A 40 -2.863 -16.706 2.234 1.00 0.00 C ATOM 646 CD LYS A 40 -4.347 -16.378 2.417 1.00 0.00 C ATOM 647 CE LYS A 40 -4.697 -16.413 3.907 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.144 -16.067 3.968 1.00 0.00 N ATOM 0 H LYS A 40 -1.392 -13.818 1.008 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.342 -16.609 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.942 -15.298 0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.599 -16.944 0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.706 -17.782 2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.277 -16.244 3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.567 -15.393 2.004 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.959 -17.096 1.872 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.508 -17.398 4.334 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.096 -15.700 4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.460 -16.070 4.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.292 -15.122 3.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.691 -16.767 3.428 1.00 0.00 H new ATOM 662 N TRP A 41 0.569 -15.077 -0.887 1.00 0.00 N ATOM 663 CA TRP A 41 1.164 -15.150 -2.271 1.00 0.00 C ATOM 664 C TRP A 41 1.932 -16.470 -2.443 1.00 0.00 C ATOM 665 O TRP A 41 1.773 -17.155 -3.436 1.00 0.00 O ATOM 666 CB TRP A 41 2.123 -13.951 -2.402 1.00 0.00 C ATOM 667 CG TRP A 41 2.668 -13.856 -3.798 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.999 -14.184 -4.932 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.983 -13.397 -4.223 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.824 -13.958 -6.020 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.056 -13.471 -5.635 1.00 0.00 C ATOM 672 CE3 TRP A 41 5.111 -12.927 -3.526 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.207 -13.094 -6.329 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.270 -12.546 -4.221 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.317 -12.629 -5.620 1.00 0.00 C ATOM 0 H TRP A 41 0.888 -14.295 -0.315 1.00 0.00 H new ATOM 0 HA TRP A 41 0.390 -15.116 -3.038 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.598 -13.030 -2.148 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.944 -14.056 -1.692 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.988 -14.560 -4.978 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.554 -14.130 -6.988 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.085 -12.859 -2.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.239 -13.161 -7.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.130 -12.187 -3.675 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.211 -12.334 -6.149 1.00 0.00 H new ATOM 686 N MET A 42 2.761 -16.838 -1.486 1.00 0.00 N ATOM 687 CA MET A 42 3.527 -18.119 -1.612 1.00 0.00 C ATOM 688 C MET A 42 3.844 -18.703 -0.222 1.00 0.00 C ATOM 689 O MET A 42 4.902 -19.265 -0.014 1.00 0.00 O ATOM 690 CB MET A 42 4.820 -17.740 -2.341 1.00 0.00 C ATOM 691 CG MET A 42 4.746 -18.199 -3.799 1.00 0.00 C ATOM 692 SD MET A 42 6.186 -17.575 -4.701 1.00 0.00 S ATOM 693 CE MET A 42 5.372 -16.155 -5.471 1.00 0.00 C ATOM 0 H MET A 42 2.936 -16.309 -0.632 1.00 0.00 H new ATOM 0 HA MET A 42 2.961 -18.880 -2.149 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.971 -16.661 -2.297 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.675 -18.202 -1.848 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.716 -19.288 -3.848 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.828 -17.834 -4.260 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.476 -16.219 -6.554 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.314 -16.155 -5.208 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.834 -15.234 -5.116 1.00 0.00 H new ATOM 703 N GLU A 43 2.939 -18.579 0.734 1.00 0.00 N ATOM 704 CA GLU A 43 3.197 -19.134 2.106 1.00 0.00 C ATOM 705 C GLU A 43 4.562 -18.662 2.642 1.00 0.00 C ATOM 706 O GLU A 43 5.295 -19.433 3.233 1.00 0.00 O ATOM 707 CB GLU A 43 3.186 -20.653 1.933 1.00 0.00 C ATOM 708 CG GLU A 43 2.793 -21.315 3.255 1.00 0.00 C ATOM 709 CD GLU A 43 3.360 -22.735 3.304 1.00 0.00 C ATOM 710 OE1 GLU A 43 2.619 -23.635 3.664 1.00 0.00 O ATOM 711 OE2 GLU A 43 4.526 -22.898 2.983 1.00 0.00 O ATOM 0 H GLU A 43 2.036 -18.118 0.619 1.00 0.00 H new ATOM 0 HA GLU A 43 2.449 -18.798 2.824 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.483 -20.935 1.150 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.170 -21.001 1.618 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.173 -20.731 4.093 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.708 -21.342 3.352 1.00 0.00 H new ATOM 718 N GLU A 44 4.912 -17.408 2.440 1.00 0.00 N ATOM 719 CA GLU A 44 6.227 -16.908 2.941 1.00 0.00 C ATOM 720 C GLU A 44 6.078 -15.485 3.503 1.00 0.00 C ATOM 721 O GLU A 44 4.976 -15.007 3.699 1.00 0.00 O ATOM 722 CB GLU A 44 7.143 -16.906 1.713 1.00 0.00 C ATOM 723 CG GLU A 44 8.536 -17.403 2.110 1.00 0.00 C ATOM 724 CD GLU A 44 9.598 -16.649 1.306 1.00 0.00 C ATOM 725 OE1 GLU A 44 10.615 -16.304 1.884 1.00 0.00 O ATOM 726 OE2 GLU A 44 9.374 -16.428 0.127 1.00 0.00 O ATOM 0 H GLU A 44 4.343 -16.717 1.952 1.00 0.00 H new ATOM 0 HA GLU A 44 6.623 -17.526 3.746 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.726 -17.545 0.935 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.209 -15.900 1.298 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.697 -17.251 3.177 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.618 -18.474 1.925 1.00 0.00 H new ATOM 733 N GLN A 45 7.176 -14.803 3.765 1.00 0.00 N ATOM 734 CA GLN A 45 7.083 -13.417 4.312 1.00 0.00 C ATOM 735 C GLN A 45 7.718 -12.417 3.332 1.00 0.00 C ATOM 736 O GLN A 45 8.863 -12.566 2.949 1.00 0.00 O ATOM 737 CB GLN A 45 7.870 -13.456 5.623 1.00 0.00 C ATOM 738 CG GLN A 45 6.918 -13.760 6.782 1.00 0.00 C ATOM 739 CD GLN A 45 7.559 -13.319 8.102 1.00 0.00 C ATOM 740 OE1 GLN A 45 8.105 -12.236 8.187 1.00 0.00 O ATOM 741 NE2 GLN A 45 7.519 -14.110 9.146 1.00 0.00 N ATOM 0 H GLN A 45 8.124 -15.150 3.622 1.00 0.00 H new ATOM 0 HA GLN A 45 6.051 -13.101 4.465 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.649 -14.217 5.569 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.368 -12.501 5.789 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.971 -13.240 6.634 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.695 -14.826 6.813 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.062 -15.019 9.080 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.945 -13.816 10.025 1.00 0.00 H new ATOM 750 N ALA A 46 6.986 -11.401 2.920 1.00 0.00 N ATOM 751 CA ALA A 46 7.560 -10.404 1.965 1.00 0.00 C ATOM 752 C ALA A 46 7.420 -8.982 2.532 1.00 0.00 C ATOM 753 O ALA A 46 6.563 -8.228 2.109 1.00 0.00 O ATOM 754 CB ALA A 46 6.731 -10.559 0.689 1.00 0.00 C ATOM 0 H ALA A 46 6.023 -11.225 3.205 1.00 0.00 H new ATOM 0 HA ALA A 46 8.622 -10.568 1.784 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.090 -9.859 -0.066 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.827 -11.578 0.314 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.684 -10.351 0.908 1.00 0.00 H new ATOM 760 N GLN A 47 8.253 -8.605 3.481 1.00 0.00 N ATOM 761 CA GLN A 47 8.153 -7.226 4.053 1.00 0.00 C ATOM 762 C GLN A 47 9.358 -6.371 3.618 1.00 0.00 C ATOM 763 O GLN A 47 9.833 -5.542 4.370 1.00 0.00 O ATOM 764 CB GLN A 47 8.144 -7.414 5.574 1.00 0.00 C ATOM 765 CG GLN A 47 7.056 -6.532 6.193 1.00 0.00 C ATOM 766 CD GLN A 47 7.475 -6.120 7.610 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.147 -6.790 8.568 1.00 0.00 O ATOM 768 NE2 GLN A 47 8.192 -5.037 7.790 1.00 0.00 N ATOM 0 H GLN A 47 8.989 -9.189 3.878 1.00 0.00 H new ATOM 0 HA GLN A 47 7.259 -6.708 3.706 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.962 -8.460 5.820 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.118 -7.153 5.989 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.897 -5.647 5.578 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.110 -7.072 6.225 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.470 -4.471 6.989 1.00 0.00 H new ATOM 0 HE22 GLN A 47 8.472 -4.761 8.731 1.00 0.00 H new ATOM 777 N SER A 48 9.847 -6.555 2.407 1.00 0.00 N ATOM 778 CA SER A 48 11.006 -5.737 1.933 1.00 0.00 C ATOM 779 C SER A 48 10.545 -4.809 0.799 1.00 0.00 C ATOM 780 O SER A 48 10.696 -3.605 0.882 1.00 0.00 O ATOM 781 CB SER A 48 12.034 -6.748 1.421 1.00 0.00 C ATOM 782 OG SER A 48 13.113 -6.052 0.811 1.00 0.00 O ATOM 0 H SER A 48 9.492 -7.234 1.734 1.00 0.00 H new ATOM 0 HA SER A 48 11.425 -5.109 2.719 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.400 -7.360 2.245 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.570 -7.424 0.703 1.00 0.00 H new ATOM 0 HG SER A 48 13.774 -6.697 0.483 1.00 0.00 H new ATOM 788 N LEU A 49 9.966 -5.355 -0.254 1.00 0.00 N ATOM 789 CA LEU A 49 9.481 -4.476 -1.378 1.00 0.00 C ATOM 790 C LEU A 49 8.392 -3.495 -0.886 1.00 0.00 C ATOM 791 O LEU A 49 8.166 -2.472 -1.508 1.00 0.00 O ATOM 792 CB LEU A 49 8.915 -5.406 -2.471 1.00 0.00 C ATOM 793 CG LEU A 49 7.735 -6.229 -1.918 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.527 -6.095 -2.849 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.136 -7.707 -1.816 1.00 0.00 C ATOM 0 H LEU A 49 9.810 -6.355 -0.383 1.00 0.00 H new ATOM 0 HA LEU A 49 10.301 -3.872 -1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.586 -4.815 -3.326 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.697 -6.075 -2.829 1.00 0.00 H new ATOM 0 HG LEU A 49 7.474 -5.854 -0.929 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.696 -6.679 -2.453 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.234 -5.047 -2.917 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.789 -6.463 -3.841 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.299 -8.285 -1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.404 -8.080 -2.804 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.990 -7.807 -1.146 1.00 0.00 H new ATOM 807 N ILE A 50 7.718 -3.775 0.220 1.00 0.00 N ATOM 808 CA ILE A 50 6.663 -2.817 0.711 1.00 0.00 C ATOM 809 C ILE A 50 7.340 -1.537 1.229 1.00 0.00 C ATOM 810 O ILE A 50 6.873 -0.443 0.978 1.00 0.00 O ATOM 811 CB ILE A 50 5.914 -3.530 1.858 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.250 -4.817 1.336 1.00 0.00 C ATOM 813 CG2 ILE A 50 4.842 -2.600 2.441 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.253 -4.491 0.218 1.00 0.00 C ATOM 0 H ILE A 50 7.851 -4.609 0.791 1.00 0.00 H new ATOM 0 HA ILE A 50 5.972 -2.537 -0.084 1.00 0.00 H new ATOM 0 HB ILE A 50 6.631 -3.788 2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.012 -5.501 0.963 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.737 -5.325 2.152 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.318 -3.110 3.249 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.315 -1.697 2.828 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.130 -2.331 1.661 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.793 -5.412 -0.139 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.480 -3.825 0.602 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.776 -4.004 -0.605 1.00 0.00 H new ATOM 826 N ASP A 51 8.440 -1.662 1.946 1.00 0.00 N ATOM 827 CA ASP A 51 9.135 -0.431 2.467 1.00 0.00 C ATOM 828 C ASP A 51 9.813 0.329 1.313 1.00 0.00 C ATOM 829 O ASP A 51 9.828 1.545 1.299 1.00 0.00 O ATOM 830 CB ASP A 51 10.189 -0.913 3.476 1.00 0.00 C ATOM 831 CG ASP A 51 10.331 0.117 4.599 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.753 1.225 4.310 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.016 -0.220 5.728 1.00 0.00 O ATOM 0 H ASP A 51 8.881 -2.549 2.190 1.00 0.00 H new ATOM 0 HA ASP A 51 8.424 0.250 2.936 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.897 -1.879 3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.147 -1.056 2.976 1.00 0.00 H new ATOM 838 N LYS A 52 10.369 -0.371 0.342 1.00 0.00 N ATOM 839 CA LYS A 52 11.036 0.345 -0.804 1.00 0.00 C ATOM 840 C LYS A 52 9.985 0.822 -1.822 1.00 0.00 C ATOM 841 O LYS A 52 10.126 1.883 -2.400 1.00 0.00 O ATOM 842 CB LYS A 52 11.987 -0.669 -1.460 1.00 0.00 C ATOM 843 CG LYS A 52 13.120 -1.010 -0.490 1.00 0.00 C ATOM 844 CD LYS A 52 13.973 -2.135 -1.078 1.00 0.00 C ATOM 845 CE LYS A 52 14.643 -2.914 0.056 1.00 0.00 C ATOM 846 NZ LYS A 52 15.683 -3.745 -0.612 1.00 0.00 N ATOM 0 H LYS A 52 10.390 -1.390 0.293 1.00 0.00 H new ATOM 0 HA LYS A 52 11.577 1.225 -0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.441 -1.573 -1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.396 -0.256 -2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.736 -0.129 -0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.710 -1.315 0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.352 -2.803 -1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.729 -1.722 -1.746 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.086 -2.241 0.790 1.00 0.00 H new ATOM 0 HE3 LYS A 52 13.923 -3.535 0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.187 -4.309 0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.231 -4.380 -1.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.358 -3.126 -1.104 1.00 0.00 H new ATOM 860 N THR A 53 8.934 0.057 -2.049 1.00 0.00 N ATOM 861 CA THR A 53 7.890 0.502 -3.041 1.00 0.00 C ATOM 862 C THR A 53 7.049 1.649 -2.454 1.00 0.00 C ATOM 863 O THR A 53 6.673 2.563 -3.164 1.00 0.00 O ATOM 864 CB THR A 53 7.000 -0.719 -3.323 1.00 0.00 C ATOM 865 OG1 THR A 53 7.806 -1.796 -3.779 1.00 0.00 O ATOM 866 CG2 THR A 53 5.966 -0.363 -4.394 1.00 0.00 C ATOM 0 H THR A 53 8.755 -0.841 -1.599 1.00 0.00 H new ATOM 0 HA THR A 53 8.353 0.870 -3.957 1.00 0.00 H new ATOM 0 HB THR A 53 6.485 -1.013 -2.408 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.134 -2.307 -3.010 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.335 -1.229 -4.593 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.347 0.463 -4.042 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.478 -0.068 -5.310 1.00 0.00 H new ATOM 874 N THR A 54 6.745 1.615 -1.170 1.00 0.00 N ATOM 875 CA THR A 54 5.919 2.727 -0.571 1.00 0.00 C ATOM 876 C THR A 54 6.697 4.052 -0.615 1.00 0.00 C ATOM 877 O THR A 54 6.131 5.093 -0.891 1.00 0.00 O ATOM 878 CB THR A 54 5.634 2.336 0.889 1.00 0.00 C ATOM 879 OG1 THR A 54 6.850 1.962 1.522 1.00 0.00 O ATOM 880 CG2 THR A 54 4.655 1.159 0.929 1.00 0.00 C ATOM 0 H THR A 54 7.027 0.880 -0.521 1.00 0.00 H new ATOM 0 HA THR A 54 4.993 2.865 -1.130 1.00 0.00 H new ATOM 0 HB THR A 54 5.195 3.186 1.411 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.848 0.997 1.690 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.456 0.886 1.965 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.722 1.445 0.444 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.089 0.307 0.406 1.00 0.00 H new ATOM 888 N ALA A 55 7.988 4.027 -0.346 1.00 0.00 N ATOM 889 CA ALA A 55 8.780 5.305 -0.379 1.00 0.00 C ATOM 890 C ALA A 55 9.394 5.513 -1.773 1.00 0.00 C ATOM 891 O ALA A 55 9.410 6.618 -2.283 1.00 0.00 O ATOM 892 CB ALA A 55 9.883 5.152 0.676 1.00 0.00 C ATOM 0 H ALA A 55 8.520 3.190 -0.109 1.00 0.00 H new ATOM 0 HA ALA A 55 8.151 6.170 -0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 55 10.494 6.055 0.698 1.00 0.00 H new ATOM 0 HB2 ALA A 55 9.431 4.996 1.655 1.00 0.00 H new ATOM 0 HB3 ALA A 55 10.510 4.296 0.426 1.00 0.00 H new ATOM 898 N ALA A 56 9.895 4.467 -2.397 1.00 0.00 N ATOM 899 CA ALA A 56 10.499 4.630 -3.764 1.00 0.00 C ATOM 900 C ALA A 56 9.466 4.300 -4.853 1.00 0.00 C ATOM 901 O ALA A 56 9.715 3.492 -5.728 1.00 0.00 O ATOM 902 CB ALA A 56 11.666 3.647 -3.828 1.00 0.00 C ATOM 0 H ALA A 56 9.912 3.518 -2.024 1.00 0.00 H new ATOM 0 HA ALA A 56 10.828 5.656 -3.932 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.149 3.718 -4.803 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.388 3.888 -3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.296 2.633 -3.680 1.00 0.00 H new ATOM 908 N PHE A 57 8.311 4.925 -4.814 1.00 0.00 N ATOM 909 CA PHE A 57 7.271 4.646 -5.862 1.00 0.00 C ATOM 910 C PHE A 57 7.415 5.646 -7.019 1.00 0.00 C ATOM 911 O PHE A 57 7.308 5.279 -8.174 1.00 0.00 O ATOM 912 CB PHE A 57 5.910 4.813 -5.174 1.00 0.00 C ATOM 913 CG PHE A 57 4.859 4.053 -5.948 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.224 2.949 -5.366 1.00 0.00 C ATOM 915 CD2 PHE A 57 4.519 4.452 -7.246 1.00 0.00 C ATOM 916 CE1 PHE A 57 3.250 2.244 -6.084 1.00 0.00 C ATOM 917 CE2 PHE A 57 3.545 3.748 -7.963 1.00 0.00 C ATOM 918 CZ PHE A 57 2.910 2.643 -7.382 1.00 0.00 C ATOM 0 H PHE A 57 8.044 5.611 -4.108 1.00 0.00 H new ATOM 0 HA PHE A 57 7.378 3.644 -6.278 1.00 0.00 H new ATOM 0 HB2 PHE A 57 5.960 4.444 -4.150 1.00 0.00 H new ATOM 0 HB3 PHE A 57 5.645 5.869 -5.120 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.485 2.641 -4.364 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.009 5.304 -7.694 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.761 1.392 -5.636 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.283 4.057 -8.964 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.159 2.099 -7.935 1.00 0.00 H new ATOM 928 N GLN A 58 7.658 6.907 -6.721 1.00 0.00 N ATOM 929 CA GLN A 58 7.809 7.918 -7.810 1.00 0.00 C ATOM 930 C GLN A 58 9.072 8.762 -7.579 1.00 0.00 C ATOM 931 O GLN A 58 9.069 9.958 -7.795 1.00 0.00 O ATOM 932 CB GLN A 58 6.556 8.790 -7.714 1.00 0.00 C ATOM 933 CG GLN A 58 5.451 8.192 -8.588 1.00 0.00 C ATOM 934 CD GLN A 58 5.677 8.599 -10.050 1.00 0.00 C ATOM 935 OE1 GLN A 58 6.756 8.419 -10.576 1.00 0.00 O ATOM 936 NE2 GLN A 58 4.701 9.144 -10.735 1.00 0.00 N ATOM 0 H GLN A 58 7.757 7.272 -5.774 1.00 0.00 H new ATOM 0 HA GLN A 58 7.911 7.457 -8.792 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.222 8.852 -6.678 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.781 9.806 -8.038 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.450 7.106 -8.498 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.476 8.541 -8.249 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.793 9.297 -10.296 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.850 9.415 -11.707 1.00 0.00 H new ATOM 945 N GLN A 59 10.160 8.152 -7.140 1.00 0.00 N ATOM 946 CA GLN A 59 11.423 8.924 -6.895 1.00 0.00 C ATOM 947 C GLN A 59 11.156 10.135 -5.982 1.00 0.00 C ATOM 948 O GLN A 59 11.681 11.209 -6.206 1.00 0.00 O ATOM 949 CB GLN A 59 11.891 9.388 -8.278 1.00 0.00 C ATOM 950 CG GLN A 59 12.695 8.271 -8.947 1.00 0.00 C ATOM 951 CD GLN A 59 12.740 8.509 -10.461 1.00 0.00 C ATOM 952 OE1 GLN A 59 11.987 7.907 -11.201 1.00 0.00 O ATOM 953 NE2 GLN A 59 13.596 9.367 -10.963 1.00 0.00 N ATOM 0 H GLN A 59 10.222 7.153 -6.943 1.00 0.00 H new ATOM 0 HA GLN A 59 12.175 8.315 -6.394 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.032 9.651 -8.895 1.00 0.00 H new ATOM 0 HB3 GLN A 59 12.503 10.285 -8.184 1.00 0.00 H new ATOM 0 HG2 GLN A 59 13.707 8.244 -8.542 1.00 0.00 H new ATOM 0 HG3 GLN A 59 12.241 7.303 -8.734 1.00 0.00 H new ATOM 0 HE21 GLN A 59 14.230 9.875 -10.346 1.00 0.00 H new ATOM 0 HE22 GLN A 59 13.627 9.526 -11.970 1.00 0.00 H new ATOM 962 N GLY A 60 10.344 9.972 -4.955 1.00 0.00 N ATOM 963 CA GLY A 60 10.054 11.116 -4.042 1.00 0.00 C ATOM 964 C GLY A 60 10.748 10.883 -2.692 1.00 0.00 C ATOM 965 O GLY A 60 11.960 10.952 -2.597 1.00 0.00 O ATOM 0 H GLY A 60 9.876 9.098 -4.717 1.00 0.00 H new ATOM 0 HA2 GLY A 60 10.404 12.048 -4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 60 8.978 11.216 -3.897 1.00 0.00 H new ATOM 969 N LYS A 61 9.996 10.607 -1.646 1.00 0.00 N ATOM 970 CA LYS A 61 10.626 10.372 -0.311 1.00 0.00 C ATOM 971 C LYS A 61 9.911 9.230 0.418 1.00 0.00 C ATOM 972 O LYS A 61 10.074 9.129 1.623 1.00 0.00 O ATOM 973 CB LYS A 61 10.448 11.686 0.449 1.00 0.00 C ATOM 974 CG LYS A 61 11.457 11.753 1.597 1.00 0.00 C ATOM 975 CD LYS A 61 11.718 13.215 1.964 1.00 0.00 C ATOM 976 CE LYS A 61 12.958 13.304 2.855 1.00 0.00 C ATOM 977 NZ LYS A 61 12.963 14.704 3.367 1.00 0.00 N ATOM 978 OXT LYS A 61 9.214 8.476 -0.242 1.00 0.00 O ATOM 0 H LYS A 61 8.979 10.536 -1.664 1.00 0.00 H new ATOM 0 HA LYS A 61 11.675 10.088 -0.395 1.00 0.00 H new ATOM 0 HB2 LYS A 61 10.592 12.530 -0.225 1.00 0.00 H new ATOM 0 HB3 LYS A 61 9.433 11.758 0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 61 11.075 11.213 2.463 1.00 0.00 H new ATOM 0 HG3 LYS A 61 12.389 11.269 1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 61 11.863 13.807 1.061 1.00 0.00 H new ATOM 0 HD3 LYS A 61 10.854 13.631 2.482 1.00 0.00 H new ATOM 0 HE2 LYS A 61 12.910 12.585 3.672 1.00 0.00 H new ATOM 0 HE3 LYS A 61 13.866 13.086 2.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 13.786 14.844 3.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 13.016 15.366 2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 12.090 14.880 3.904 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.804 2.055 0.172 1.00 0.00 ZN