USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 295 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0417 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 24:sc= 0.313 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 155:sc= -0.192 (180deg=-1.39) USER MOD Single : A 16 MET CE :methyl -153:sc= -0.155 (180deg=-0.779) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0144 X(o=-0.014,f=-0.25) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0902 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.1 K(o=-1.1,f=-4.4!) USER MOD Single : A 32 GLN : amide:sc= -0.256 K(o=-0.26,f=-4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.539 X(o=-0.54,f=-0.51) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.750 -24.950 -1.561 1.00 0.00 N ATOM 2 CA GLY A 1 11.155 -26.008 -0.766 1.00 0.00 C ATOM 3 C GLY A 1 9.792 -25.628 -0.222 1.00 0.00 C ATOM 4 O GLY A 1 9.517 -25.809 0.964 1.00 0.00 O ATOM 0 H1 GLY A 1 12.680 -25.259 -1.910 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.132 -24.733 -2.369 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.865 -24.098 -0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.062 -26.907 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.819 -26.252 0.063 1.00 0.00 H new ATOM 8 N SER A 2 8.937 -25.099 -1.090 1.00 0.00 N ATOM 9 CA SER A 2 7.596 -24.687 -0.689 1.00 0.00 C ATOM 10 C SER A 2 6.548 -25.660 -1.220 1.00 0.00 C ATOM 11 O SER A 2 6.634 -26.123 -2.357 1.00 0.00 O ATOM 12 CB SER A 2 7.301 -23.274 -1.196 1.00 0.00 C ATOM 13 OG SER A 2 8.278 -22.354 -0.740 1.00 0.00 O ATOM 0 H SER A 2 9.148 -24.945 -2.076 1.00 0.00 H new ATOM 0 HA SER A 2 7.551 -24.691 0.400 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.277 -23.273 -2.286 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.314 -22.960 -0.855 1.00 0.00 H new ATOM 0 HG SER A 2 8.068 -21.459 -1.079 1.00 0.00 H new ATOM 19 N SER A 3 5.557 -25.965 -0.388 1.00 0.00 N ATOM 20 CA SER A 3 4.493 -26.885 -0.770 1.00 0.00 C ATOM 21 C SER A 3 3.684 -26.326 -1.937 1.00 0.00 C ATOM 22 O SER A 3 3.440 -27.016 -2.925 1.00 0.00 O ATOM 23 CB SER A 3 3.572 -27.156 0.420 1.00 0.00 C ATOM 24 OG SER A 3 4.306 -27.629 1.536 1.00 0.00 O ATOM 0 H SER A 3 5.469 -25.588 0.556 1.00 0.00 H new ATOM 0 HA SER A 3 4.953 -27.822 -1.085 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.043 -26.242 0.690 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.817 -27.890 0.140 1.00 0.00 H new ATOM 0 HG SER A 3 3.694 -27.793 2.284 1.00 0.00 H new ATOM 30 N GLY A 4 3.271 -25.068 -1.813 1.00 0.00 N ATOM 31 CA GLY A 4 2.494 -24.435 -2.863 1.00 0.00 C ATOM 32 C GLY A 4 1.167 -23.902 -2.361 1.00 0.00 C ATOM 33 O GLY A 4 1.081 -23.379 -1.250 1.00 0.00 O ATOM 0 H GLY A 4 3.461 -24.476 -1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.071 -23.617 -3.295 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.314 -25.155 -3.662 1.00 0.00 H new ATOM 37 N SER A 5 0.130 -24.031 -3.182 1.00 0.00 N ATOM 38 CA SER A 5 -1.198 -23.552 -2.817 1.00 0.00 C ATOM 39 C SER A 5 -2.281 -24.432 -3.435 1.00 0.00 C ATOM 40 O SER A 5 -2.181 -24.838 -4.593 1.00 0.00 O ATOM 41 CB SER A 5 -1.383 -22.103 -3.269 1.00 0.00 C ATOM 42 OG SER A 5 -0.323 -21.285 -2.804 1.00 0.00 O ATOM 0 H SER A 5 0.184 -24.463 -4.104 1.00 0.00 H new ATOM 0 HA SER A 5 -1.289 -23.601 -1.732 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.429 -22.061 -4.357 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.333 -21.720 -2.895 1.00 0.00 H new ATOM 0 HG SER A 5 -0.463 -20.364 -3.107 1.00 0.00 H new ATOM 48 N SER A 6 -3.317 -24.721 -2.654 1.00 0.00 N ATOM 49 CA SER A 6 -4.418 -25.555 -3.122 1.00 0.00 C ATOM 50 C SER A 6 -4.769 -25.229 -4.570 1.00 0.00 C ATOM 51 O SER A 6 -4.910 -26.123 -5.403 1.00 0.00 O ATOM 52 CB SER A 6 -5.646 -25.362 -2.231 1.00 0.00 C ATOM 53 OG SER A 6 -5.394 -25.809 -0.910 1.00 0.00 O ATOM 0 H SER A 6 -3.417 -24.390 -1.694 1.00 0.00 H new ATOM 0 HA SER A 6 -4.100 -26.596 -3.070 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.925 -24.308 -2.215 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.491 -25.909 -2.648 1.00 0.00 H new ATOM 0 HG SER A 6 -6.194 -25.673 -0.360 1.00 0.00 H new ATOM 59 N GLY A 7 -4.909 -23.939 -4.862 1.00 0.00 N ATOM 60 CA GLY A 7 -5.243 -23.516 -6.210 1.00 0.00 C ATOM 61 C GLY A 7 -5.029 -22.030 -6.421 1.00 0.00 C ATOM 62 O GLY A 7 -3.898 -21.578 -6.604 1.00 0.00 O ATOM 0 H GLY A 7 -4.797 -23.180 -4.190 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.635 -24.072 -6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.284 -23.763 -6.418 1.00 0.00 H new ATOM 66 N THR A 8 -6.117 -21.268 -6.397 1.00 0.00 N ATOM 67 CA THR A 8 -6.044 -19.825 -6.590 1.00 0.00 C ATOM 68 C THR A 8 -5.998 -19.093 -5.254 1.00 0.00 C ATOM 69 O THR A 8 -6.872 -19.271 -4.407 1.00 0.00 O ATOM 70 CB THR A 8 -7.243 -19.306 -7.406 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.463 -19.563 -6.702 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.292 -19.966 -8.776 1.00 0.00 C ATOM 0 H THR A 8 -7.060 -21.626 -6.246 1.00 0.00 H new ATOM 0 HA THR A 8 -5.125 -19.626 -7.142 1.00 0.00 H new ATOM 0 HB THR A 8 -7.123 -18.231 -7.543 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.275 -19.654 -5.745 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.147 -19.584 -9.334 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.374 -19.743 -9.320 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.390 -21.045 -8.657 1.00 0.00 H new ATOM 80 N GLY A 9 -4.971 -18.268 -5.072 1.00 0.00 N ATOM 81 CA GLY A 9 -4.831 -17.520 -3.835 1.00 0.00 C ATOM 82 C GLY A 9 -3.729 -16.482 -3.907 1.00 0.00 C ATOM 83 O GLY A 9 -2.735 -16.572 -3.188 1.00 0.00 O ATOM 0 H GLY A 9 -4.234 -18.104 -5.758 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.775 -17.027 -3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.623 -18.211 -3.018 1.00 0.00 H new ATOM 87 N GLU A 10 -3.905 -15.494 -4.780 1.00 0.00 N ATOM 88 CA GLU A 10 -2.915 -14.436 -4.944 1.00 0.00 C ATOM 89 C GLU A 10 -3.439 -13.112 -4.397 1.00 0.00 C ATOM 90 O GLU A 10 -4.647 -12.915 -4.266 1.00 0.00 O ATOM 91 CB GLU A 10 -2.544 -14.280 -6.420 1.00 0.00 C ATOM 92 CG GLU A 10 -3.734 -13.991 -7.320 1.00 0.00 C ATOM 93 CD GLU A 10 -3.443 -14.272 -8.781 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.657 -15.200 -9.062 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.001 -13.562 -9.644 1.00 0.00 O ATOM 0 H GLU A 10 -4.723 -15.405 -5.383 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.025 -14.715 -4.380 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.819 -13.472 -6.520 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.054 -15.192 -6.761 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.582 -14.596 -7.000 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.026 -12.947 -7.206 1.00 0.00 H new ATOM 102 N LYS A 11 -2.520 -12.206 -4.078 1.00 0.00 N ATOM 103 CA LYS A 11 -2.887 -10.899 -3.545 1.00 0.00 C ATOM 104 C LYS A 11 -2.276 -9.780 -4.381 1.00 0.00 C ATOM 105 O LYS A 11 -1.256 -9.190 -4.023 1.00 0.00 O ATOM 106 CB LYS A 11 -2.428 -10.772 -2.090 1.00 0.00 C ATOM 107 CG LYS A 11 -3.108 -11.752 -1.150 1.00 0.00 C ATOM 108 CD LYS A 11 -2.466 -11.741 0.227 1.00 0.00 C ATOM 109 CE LYS A 11 -3.200 -12.658 1.192 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.822 -14.085 0.997 1.00 0.00 N ATOM 0 H LYS A 11 -1.516 -12.353 -4.179 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.972 -10.809 -3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.350 -10.925 -2.043 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.621 -9.756 -1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.165 -11.499 -1.062 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.054 -12.757 -1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.425 -12.054 0.147 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.464 -10.724 0.620 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.977 -12.360 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.275 -12.545 1.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.344 -14.678 1.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.058 -14.377 0.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.800 -14.198 1.154 1.00 0.00 H new ATOM 124 N PRO A 12 -2.912 -9.477 -5.523 1.00 0.00 N ATOM 125 CA PRO A 12 -2.450 -8.425 -6.432 1.00 0.00 C ATOM 126 C PRO A 12 -2.633 -7.030 -5.846 1.00 0.00 C ATOM 127 O PRO A 12 -2.344 -6.028 -6.500 1.00 0.00 O ATOM 128 CB PRO A 12 -3.337 -8.608 -7.666 1.00 0.00 C ATOM 129 CG PRO A 12 -4.573 -9.261 -7.151 1.00 0.00 C ATOM 130 CD PRO A 12 -4.133 -10.139 -6.012 1.00 0.00 C ATOM 0 HA PRO A 12 -1.383 -8.507 -6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.562 -7.651 -8.137 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.847 -9.226 -8.418 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.296 -8.518 -6.814 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.059 -9.847 -7.931 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.895 -10.201 -5.235 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.932 -11.158 -6.344 1.00 0.00 H new ATOM 138 N TYR A 13 -3.115 -6.972 -4.609 1.00 0.00 N ATOM 139 CA TYR A 13 -3.339 -5.698 -3.935 1.00 0.00 C ATOM 140 C TYR A 13 -2.423 -5.555 -2.723 1.00 0.00 C ATOM 141 O TYR A 13 -2.847 -5.101 -1.660 1.00 0.00 O ATOM 142 CB TYR A 13 -4.801 -5.577 -3.501 1.00 0.00 C ATOM 143 CG TYR A 13 -5.379 -6.862 -2.954 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.754 -7.540 -1.914 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.548 -7.400 -3.477 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.278 -8.715 -1.411 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.080 -8.574 -2.979 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.441 -9.228 -1.947 1.00 0.00 C ATOM 149 OH TYR A 13 -6.967 -10.398 -1.449 1.00 0.00 O ATOM 0 H TYR A 13 -3.358 -7.792 -4.053 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.109 -4.898 -4.638 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.882 -4.800 -2.741 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.399 -5.254 -4.353 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.843 -7.141 -1.492 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.050 -6.892 -4.287 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.780 -9.229 -0.602 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.991 -8.977 -3.396 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.788 -10.621 -1.936 1.00 0.00 H new ATOM 159 N LYS A 14 -1.165 -5.945 -2.892 1.00 0.00 N ATOM 160 CA LYS A 14 -0.186 -5.860 -1.814 1.00 0.00 C ATOM 161 C LYS A 14 0.760 -4.683 -2.031 1.00 0.00 C ATOM 162 O LYS A 14 0.796 -4.093 -3.111 1.00 0.00 O ATOM 163 CB LYS A 14 0.614 -7.161 -1.720 1.00 0.00 C ATOM 164 CG LYS A 14 -0.005 -8.190 -0.790 1.00 0.00 C ATOM 165 CD LYS A 14 0.464 -8.002 0.642 1.00 0.00 C ATOM 166 CE LYS A 14 1.727 -8.801 0.925 1.00 0.00 C ATOM 167 NZ LYS A 14 2.954 -8.062 0.517 1.00 0.00 N ATOM 0 H LYS A 14 -0.798 -6.323 -3.765 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.724 -5.704 -0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.707 -7.593 -2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.623 -6.933 -1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.091 -8.112 -0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.255 -9.192 -1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.652 -6.945 0.828 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.325 -8.311 1.328 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.779 -9.033 1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.682 -9.752 0.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.764 -8.400 1.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.137 -8.225 -0.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.818 -7.045 0.684 1.00 0.00 H new ATOM 181 N CYS A 15 1.526 -4.348 -0.998 1.00 0.00 N ATOM 182 CA CYS A 15 2.474 -3.243 -1.075 1.00 0.00 C ATOM 183 C CYS A 15 3.747 -3.668 -1.800 1.00 0.00 C ATOM 184 O CYS A 15 4.286 -4.746 -1.549 1.00 0.00 O ATOM 185 CB CYS A 15 2.817 -2.739 0.329 1.00 0.00 C ATOM 186 SG CYS A 15 3.739 -1.168 0.350 1.00 0.00 S ATOM 0 H CYS A 15 1.509 -4.826 -0.097 1.00 0.00 H new ATOM 0 HA CYS A 15 2.008 -2.436 -1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.893 -2.614 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.404 -3.500 0.843 1.00 0.00 H new ATOM 191 N MET A 16 4.223 -2.813 -2.699 1.00 0.00 N ATOM 192 CA MET A 16 5.434 -3.099 -3.459 1.00 0.00 C ATOM 193 C MET A 16 6.663 -2.524 -2.761 1.00 0.00 C ATOM 194 O MET A 16 7.751 -3.094 -2.834 1.00 0.00 O ATOM 195 CB MET A 16 5.322 -2.526 -4.873 1.00 0.00 C ATOM 196 CG MET A 16 6.562 -2.754 -5.722 1.00 0.00 C ATOM 197 SD MET A 16 7.796 -1.456 -5.511 1.00 0.00 S ATOM 198 CE MET A 16 6.947 -0.059 -6.243 1.00 0.00 C ATOM 0 H MET A 16 3.789 -1.917 -2.919 1.00 0.00 H new ATOM 0 HA MET A 16 5.546 -4.181 -3.521 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.463 -2.976 -5.371 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.128 -1.455 -4.808 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.004 -3.716 -5.462 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.274 -2.809 -6.772 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.679 0.652 -6.626 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.315 -0.405 -7.061 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.330 0.428 -5.488 1.00 0.00 H new ATOM 208 N GLU A 17 6.480 -1.393 -2.087 1.00 0.00 N ATOM 209 CA GLU A 17 7.575 -0.742 -1.377 1.00 0.00 C ATOM 210 C GLU A 17 8.192 -1.684 -0.347 1.00 0.00 C ATOM 211 O GLU A 17 9.370 -2.033 -0.434 1.00 0.00 O ATOM 212 CB GLU A 17 7.080 0.531 -0.689 1.00 0.00 C ATOM 213 CG GLU A 17 8.105 1.157 0.242 1.00 0.00 C ATOM 214 CD GLU A 17 9.275 1.768 -0.505 1.00 0.00 C ATOM 215 OE1 GLU A 17 9.122 2.890 -1.031 1.00 0.00 O ATOM 216 OE2 GLU A 17 10.344 1.124 -0.563 1.00 0.00 O ATOM 0 H GLU A 17 5.585 -0.909 -2.018 1.00 0.00 H new ATOM 0 HA GLU A 17 8.341 -0.478 -2.106 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.800 1.260 -1.450 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.179 0.300 -0.121 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.621 1.926 0.844 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.475 0.398 0.932 1.00 0.00 H new ATOM 223 N CYS A 18 7.388 -2.092 0.629 1.00 0.00 N ATOM 224 CA CYS A 18 7.852 -2.992 1.678 1.00 0.00 C ATOM 225 C CYS A 18 7.117 -4.328 1.613 1.00 0.00 C ATOM 226 O CYS A 18 7.733 -5.391 1.677 1.00 0.00 O ATOM 227 CB CYS A 18 7.651 -2.353 3.053 1.00 0.00 C ATOM 228 SG CYS A 18 5.907 -2.063 3.491 1.00 0.00 S ATOM 0 H CYS A 18 6.411 -1.813 0.715 1.00 0.00 H new ATOM 0 HA CYS A 18 8.915 -3.174 1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.102 -2.995 3.809 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.184 -1.403 3.082 1.00 0.00 H new ATOM 233 N GLY A 19 5.795 -4.264 1.486 1.00 0.00 N ATOM 234 CA GLY A 19 4.998 -5.474 1.415 1.00 0.00 C ATOM 235 C GLY A 19 4.204 -5.721 2.682 1.00 0.00 C ATOM 236 O GLY A 19 4.716 -6.296 3.643 1.00 0.00 O ATOM 0 H GLY A 19 5.262 -3.396 1.431 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.314 -5.406 0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.652 -6.326 1.228 1.00 0.00 H new ATOM 240 N LYS A 20 2.949 -5.284 2.687 1.00 0.00 N ATOM 241 CA LYS A 20 2.082 -5.459 3.846 1.00 0.00 C ATOM 242 C LYS A 20 0.630 -5.645 3.416 1.00 0.00 C ATOM 243 O LYS A 20 0.191 -5.076 2.417 1.00 0.00 O ATOM 244 CB LYS A 20 2.197 -4.254 4.782 1.00 0.00 C ATOM 245 CG LYS A 20 1.226 -4.296 5.950 1.00 0.00 C ATOM 246 CD LYS A 20 1.154 -2.957 6.663 1.00 0.00 C ATOM 247 CE LYS A 20 0.565 -3.099 8.058 1.00 0.00 C ATOM 248 NZ LYS A 20 0.966 -1.973 8.947 1.00 0.00 N ATOM 0 H LYS A 20 2.510 -4.806 1.901 1.00 0.00 H new ATOM 0 HA LYS A 20 2.404 -6.355 4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.215 -4.200 5.168 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.025 -3.342 4.210 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.235 -4.572 5.590 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.536 -5.068 6.654 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.153 -2.526 6.731 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.547 -2.265 6.079 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.522 -3.139 7.991 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.892 -4.042 8.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.544 -2.107 9.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.002 -1.950 9.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.632 -1.075 8.542 1.00 0.00 H new ATOM 262 N ALA A 21 -0.110 -6.444 4.177 1.00 0.00 N ATOM 263 CA ALA A 21 -1.513 -6.702 3.876 1.00 0.00 C ATOM 264 C ALA A 21 -2.404 -5.591 4.421 1.00 0.00 C ATOM 265 O ALA A 21 -1.969 -4.775 5.235 1.00 0.00 O ATOM 266 CB ALA A 21 -1.937 -8.048 4.446 1.00 0.00 C ATOM 0 H ALA A 21 0.239 -6.924 5.007 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.628 -6.726 2.792 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.987 -8.227 4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.328 -8.838 4.006 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.800 -8.045 5.527 1.00 0.00 H new ATOM 272 N PHE A 22 -3.653 -5.564 3.967 1.00 0.00 N ATOM 273 CA PHE A 22 -4.605 -4.551 4.409 1.00 0.00 C ATOM 274 C PHE A 22 -6.040 -5.042 4.236 1.00 0.00 C ATOM 275 O PHE A 22 -6.375 -5.673 3.235 1.00 0.00 O ATOM 276 CB PHE A 22 -4.400 -3.253 3.626 1.00 0.00 C ATOM 277 CG PHE A 22 -2.978 -2.769 3.628 1.00 0.00 C ATOM 278 CD1 PHE A 22 -2.513 -1.951 4.645 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.107 -3.133 2.614 1.00 0.00 C ATOM 280 CE1 PHE A 22 -1.205 -1.504 4.649 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.798 -2.689 2.613 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.346 -1.875 3.633 1.00 0.00 C ATOM 0 H PHE A 22 -4.029 -6.231 3.294 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.430 -4.360 5.468 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.722 -3.405 2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.040 -2.478 4.049 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.180 -1.660 5.443 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.455 -3.771 1.815 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.855 -0.865 5.446 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.130 -2.978 1.816 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.677 -1.529 3.636 1.00 0.00 H new ATOM 292 N GLY A 23 -6.883 -4.746 5.221 1.00 0.00 N ATOM 293 CA GLY A 23 -8.271 -5.164 5.159 1.00 0.00 C ATOM 294 C GLY A 23 -9.147 -4.161 4.436 1.00 0.00 C ATOM 295 O GLY A 23 -9.956 -4.533 3.585 1.00 0.00 O ATOM 0 H GLY A 23 -6.629 -4.225 6.060 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.335 -6.128 4.654 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.649 -5.309 6.171 1.00 0.00 H new ATOM 299 N ASP A 24 -8.989 -2.887 4.775 1.00 0.00 N ATOM 300 CA ASP A 24 -9.773 -1.827 4.152 1.00 0.00 C ATOM 301 C ASP A 24 -8.899 -0.966 3.245 1.00 0.00 C ATOM 302 O ASP A 24 -7.681 -1.132 3.201 1.00 0.00 O ATOM 303 CB ASP A 24 -10.433 -0.955 5.222 1.00 0.00 C ATOM 304 CG ASP A 24 -11.671 -0.246 4.709 1.00 0.00 C ATOM 305 OD1 ASP A 24 -12.257 -0.723 3.715 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.052 0.785 5.300 1.00 0.00 O ATOM 0 H ASP A 24 -8.325 -2.563 5.478 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.549 -2.292 3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.701 -1.575 6.077 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.715 -0.215 5.577 1.00 0.00 H new ATOM 311 N ASN A 25 -9.531 -0.047 2.522 1.00 0.00 N ATOM 312 CA ASN A 25 -8.811 0.839 1.614 1.00 0.00 C ATOM 313 C ASN A 25 -8.199 2.013 2.371 1.00 0.00 C ATOM 314 O ASN A 25 -7.052 2.391 2.130 1.00 0.00 O ATOM 315 CB ASN A 25 -9.749 1.356 0.522 1.00 0.00 C ATOM 316 CG ASN A 25 -10.633 0.262 -0.046 1.00 0.00 C ATOM 317 OD1 ASN A 25 -10.211 -0.887 -0.178 1.00 0.00 O ATOM 318 ND2 ASN A 25 -11.867 0.616 -0.386 1.00 0.00 N ATOM 0 H ASN A 25 -10.540 0.104 2.547 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.006 0.268 1.152 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.375 2.150 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.159 1.797 -0.282 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.508 -0.076 -0.774 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.174 1.580 -0.259 1.00 0.00 H new ATOM 325 N SER A 26 -8.971 2.586 3.289 1.00 0.00 N ATOM 326 CA SER A 26 -8.507 3.719 4.080 1.00 0.00 C ATOM 327 C SER A 26 -7.086 3.484 4.585 1.00 0.00 C ATOM 328 O SER A 26 -6.220 4.349 4.461 1.00 0.00 O ATOM 329 CB SER A 26 -9.447 3.963 5.262 1.00 0.00 C ATOM 330 OG SER A 26 -9.451 2.855 6.147 1.00 0.00 O ATOM 0 H SER A 26 -9.921 2.284 3.503 1.00 0.00 H new ATOM 0 HA SER A 26 -8.505 4.601 3.439 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.137 4.860 5.798 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.458 4.144 4.896 1.00 0.00 H new ATOM 0 HG SER A 26 -10.058 3.036 6.895 1.00 0.00 H new ATOM 336 N SER A 27 -6.856 2.305 5.155 1.00 0.00 N ATOM 337 CA SER A 27 -5.542 1.955 5.683 1.00 0.00 C ATOM 338 C SER A 27 -4.507 1.890 4.564 1.00 0.00 C ATOM 339 O SER A 27 -3.344 2.246 4.758 1.00 0.00 O ATOM 340 CB SER A 27 -5.604 0.613 6.415 1.00 0.00 C ATOM 341 OG SER A 27 -6.174 -0.390 5.593 1.00 0.00 O ATOM 0 H SER A 27 -7.562 1.577 5.263 1.00 0.00 H new ATOM 0 HA SER A 27 -5.242 2.731 6.387 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.601 0.313 6.717 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.193 0.719 7.326 1.00 0.00 H new ATOM 0 HG SER A 27 -6.201 -1.238 6.083 1.00 0.00 H new ATOM 347 N CYS A 28 -4.938 1.432 3.394 1.00 0.00 N ATOM 348 CA CYS A 28 -4.050 1.319 2.243 1.00 0.00 C ATOM 349 C CYS A 28 -3.488 2.682 1.853 1.00 0.00 C ATOM 350 O CYS A 28 -2.305 2.811 1.535 1.00 0.00 O ATOM 351 CB CYS A 28 -4.793 0.702 1.057 1.00 0.00 C ATOM 352 SG CYS A 28 -3.719 0.200 -0.308 1.00 0.00 S ATOM 0 H CYS A 28 -5.897 1.133 3.218 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.219 0.670 2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.351 -0.167 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.523 1.421 0.685 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.439 -0.312 -1.261 1.00 0.00 H new ATOM 358 N THR A 29 -4.344 3.699 1.879 1.00 0.00 N ATOM 359 CA THR A 29 -3.935 5.052 1.525 1.00 0.00 C ATOM 360 C THR A 29 -3.105 5.683 2.637 1.00 0.00 C ATOM 361 O THR A 29 -2.300 6.580 2.389 1.00 0.00 O ATOM 362 CB THR A 29 -5.152 5.950 1.237 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.951 5.373 0.197 1.00 0.00 O ATOM 364 CG2 THR A 29 -4.710 7.347 0.827 1.00 0.00 C ATOM 0 H THR A 29 -5.326 3.611 2.142 1.00 0.00 H new ATOM 0 HA THR A 29 -3.330 4.973 0.622 1.00 0.00 H new ATOM 0 HB THR A 29 -5.743 6.027 2.150 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.724 5.949 0.021 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.587 7.963 0.629 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.127 7.795 1.632 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.099 7.286 -0.074 1.00 0.00 H new ATOM 372 N GLN A 30 -3.305 5.208 3.862 1.00 0.00 N ATOM 373 CA GLN A 30 -2.574 5.727 5.012 1.00 0.00 C ATOM 374 C GLN A 30 -1.160 5.158 5.060 1.00 0.00 C ATOM 375 O GLN A 30 -0.210 5.857 5.412 1.00 0.00 O ATOM 376 CB GLN A 30 -3.315 5.393 6.308 1.00 0.00 C ATOM 377 CG GLN A 30 -2.409 5.322 7.526 1.00 0.00 C ATOM 378 CD GLN A 30 -1.835 6.673 7.905 1.00 0.00 C ATOM 379 OE1 GLN A 30 -0.623 6.883 7.850 1.00 0.00 O ATOM 380 NE2 GLN A 30 -2.704 7.599 8.293 1.00 0.00 N ATOM 0 H GLN A 30 -3.967 4.465 4.084 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.507 6.810 4.909 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.084 6.146 6.481 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.825 4.437 6.189 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.971 4.921 8.369 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.593 4.627 7.327 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.700 7.382 8.324 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.375 8.527 8.560 1.00 0.00 H new ATOM 389 N HIS A 31 -1.028 3.884 4.704 1.00 0.00 N ATOM 390 CA HIS A 31 0.271 3.220 4.706 1.00 0.00 C ATOM 391 C HIS A 31 1.224 3.888 3.719 1.00 0.00 C ATOM 392 O HIS A 31 2.313 4.323 4.092 1.00 0.00 O ATOM 393 CB HIS A 31 0.112 1.740 4.358 1.00 0.00 C ATOM 394 CG HIS A 31 1.407 0.987 4.338 1.00 0.00 C ATOM 395 ND1 HIS A 31 2.113 0.673 5.480 1.00 0.00 N ATOM 396 CD2 HIS A 31 2.122 0.483 3.305 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.207 0.011 5.150 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.236 -0.119 3.836 1.00 0.00 N ATOM 0 H HIS A 31 -1.804 3.291 4.411 1.00 0.00 H new ATOM 0 HA HIS A 31 0.694 3.306 5.707 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.558 1.275 5.081 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.364 1.654 3.381 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.834 0.914 6.431 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.864 0.543 2.258 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.952 -0.361 5.838 1.00 0.00 H new ATOM 406 N GLN A 32 0.806 3.964 2.460 1.00 0.00 N ATOM 407 CA GLN A 32 1.623 4.577 1.420 1.00 0.00 C ATOM 408 C GLN A 32 2.123 5.950 1.858 1.00 0.00 C ATOM 409 O GLN A 32 3.125 6.449 1.346 1.00 0.00 O ATOM 410 CB GLN A 32 0.824 4.703 0.121 1.00 0.00 C ATOM 411 CG GLN A 32 -0.295 5.729 0.193 1.00 0.00 C ATOM 412 CD GLN A 32 -0.956 5.966 -1.150 1.00 0.00 C ATOM 413 OE1 GLN A 32 -2.128 5.642 -1.345 1.00 0.00 O ATOM 414 NE2 GLN A 32 -0.206 6.535 -2.087 1.00 0.00 N ATOM 0 H GLN A 32 -0.093 3.609 2.136 1.00 0.00 H new ATOM 0 HA GLN A 32 2.486 3.934 1.247 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.502 4.973 -0.688 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.399 3.731 -0.130 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.045 5.393 0.909 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.105 6.671 0.568 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.761 6.788 -1.883 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.597 6.719 -3.011 1.00 0.00 H new ATOM 423 N ARG A 33 1.418 6.554 2.809 1.00 0.00 N ATOM 424 CA ARG A 33 1.790 7.870 3.315 1.00 0.00 C ATOM 425 C ARG A 33 2.881 7.756 4.375 1.00 0.00 C ATOM 426 O ARG A 33 3.731 8.639 4.503 1.00 0.00 O ATOM 427 CB ARG A 33 0.567 8.578 3.901 1.00 0.00 C ATOM 428 CG ARG A 33 -0.288 9.281 2.859 1.00 0.00 C ATOM 429 CD ARG A 33 -1.006 10.485 3.448 1.00 0.00 C ATOM 430 NE ARG A 33 -1.818 10.125 4.607 1.00 0.00 N ATOM 431 CZ ARG A 33 -3.059 9.659 4.519 1.00 0.00 C ATOM 432 NH1 ARG A 33 -3.627 9.497 3.332 1.00 0.00 N ATOM 433 NH2 ARG A 33 -3.734 9.353 5.620 1.00 0.00 N ATOM 0 H ARG A 33 0.587 6.154 3.244 1.00 0.00 H new ATOM 0 HA ARG A 33 2.177 8.457 2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.046 7.848 4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.899 9.308 4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.340 9.601 2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.020 8.581 2.455 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.273 11.238 3.739 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.642 10.936 2.686 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.410 10.237 5.535 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.111 9.730 2.484 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.580 9.139 3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.300 9.476 6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.687 8.995 5.551 1.00 0.00 H new ATOM 447 N LEU A 34 2.852 6.665 5.133 1.00 0.00 N ATOM 448 CA LEU A 34 3.839 6.436 6.182 1.00 0.00 C ATOM 449 C LEU A 34 5.206 6.120 5.585 1.00 0.00 C ATOM 450 O LEU A 34 6.229 6.211 6.265 1.00 0.00 O ATOM 451 CB LEU A 34 3.389 5.291 7.091 1.00 0.00 C ATOM 452 CG LEU A 34 2.268 5.617 8.078 1.00 0.00 C ATOM 453 CD1 LEU A 34 1.704 4.343 8.687 1.00 0.00 C ATOM 454 CD2 LEU A 34 2.773 6.552 9.168 1.00 0.00 C ATOM 0 H LEU A 34 2.156 5.925 5.041 1.00 0.00 H new ATOM 0 HA LEU A 34 3.924 7.349 6.772 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.063 4.462 6.463 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.253 4.942 7.656 1.00 0.00 H new ATOM 0 HG LEU A 34 1.468 6.121 7.535 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.907 4.596 9.387 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.304 3.708 7.896 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.495 3.811 9.215 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.962 6.774 9.862 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.591 6.074 9.707 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.128 7.479 8.717 1.00 0.00 H new ATOM 466 N HIS A 35 5.217 5.750 4.308 1.00 0.00 N ATOM 467 CA HIS A 35 6.459 5.422 3.617 1.00 0.00 C ATOM 468 C HIS A 35 7.332 6.663 3.452 1.00 0.00 C ATOM 469 O HIS A 35 8.547 6.611 3.646 1.00 0.00 O ATOM 470 CB HIS A 35 6.160 4.809 2.249 1.00 0.00 C ATOM 471 CG HIS A 35 6.028 3.317 2.277 1.00 0.00 C ATOM 472 ND1 HIS A 35 6.689 2.520 3.188 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.305 2.478 1.500 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.378 1.255 2.969 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.540 1.202 1.951 1.00 0.00 N ATOM 0 H HIS A 35 4.380 5.670 3.731 1.00 0.00 H new ATOM 0 HA HIS A 35 7.001 4.695 4.221 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.237 5.240 1.861 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.956 5.082 1.556 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.319 2.855 3.917 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.663 2.759 0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.747 0.408 3.528 1.00 0.00 H new ATOM 483 N THR A 36 6.705 7.778 3.093 1.00 0.00 N ATOM 484 CA THR A 36 7.424 9.031 2.900 1.00 0.00 C ATOM 485 C THR A 36 7.294 9.934 4.121 1.00 0.00 C ATOM 486 O THR A 36 8.218 10.672 4.461 1.00 0.00 O ATOM 487 CB THR A 36 6.911 9.788 1.660 1.00 0.00 C ATOM 488 OG1 THR A 36 7.658 10.997 1.480 1.00 0.00 O ATOM 489 CG2 THR A 36 5.432 10.116 1.799 1.00 0.00 C ATOM 0 H THR A 36 5.700 7.839 2.930 1.00 0.00 H new ATOM 0 HA THR A 36 8.473 8.773 2.752 1.00 0.00 H new ATOM 0 HB THR A 36 7.044 9.146 0.789 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.327 11.471 0.689 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.093 10.650 0.912 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.863 9.192 1.906 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.279 10.741 2.679 1.00 0.00 H new ATOM 497 N GLY A 37 6.141 9.868 4.780 1.00 0.00 N ATOM 498 CA GLY A 37 5.912 10.685 5.958 1.00 0.00 C ATOM 499 C GLY A 37 7.059 10.612 6.945 1.00 0.00 C ATOM 500 O GLY A 37 7.956 11.455 6.928 1.00 0.00 O ATOM 0 H GLY A 37 5.362 9.264 4.519 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.763 11.721 5.654 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.994 10.361 6.448 1.00 0.00 H new ATOM 504 N GLN A 38 7.031 9.603 7.810 1.00 0.00 N ATOM 505 CA GLN A 38 8.076 9.425 8.811 1.00 0.00 C ATOM 506 C GLN A 38 7.955 10.469 9.916 1.00 0.00 C ATOM 507 O GLN A 38 8.955 11.025 10.371 1.00 0.00 O ATOM 508 CB GLN A 38 9.457 9.514 8.158 1.00 0.00 C ATOM 509 CG GLN A 38 10.519 8.688 8.867 1.00 0.00 C ATOM 510 CD GLN A 38 10.037 7.294 9.216 1.00 0.00 C ATOM 511 OE1 GLN A 38 9.919 6.429 8.346 1.00 0.00 O ATOM 512 NE2 GLN A 38 9.756 7.066 10.493 1.00 0.00 N ATOM 0 H GLN A 38 6.296 8.896 7.838 1.00 0.00 H new ATOM 0 HA GLN A 38 7.954 8.437 9.255 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.382 9.183 7.122 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.773 10.557 8.137 1.00 0.00 H new ATOM 0 HG2 GLN A 38 11.401 8.615 8.231 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.825 9.201 9.779 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.868 7.811 11.181 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.428 6.146 10.787 1.00 0.00 H new ATOM 521 N ARG A 39 6.724 10.732 10.342 1.00 0.00 N ATOM 522 CA ARG A 39 6.472 11.711 11.393 1.00 0.00 C ATOM 523 C ARG A 39 5.815 11.053 12.603 1.00 0.00 C ATOM 524 O ARG A 39 4.600 11.121 12.794 1.00 0.00 O ATOM 525 CB ARG A 39 5.582 12.838 10.866 1.00 0.00 C ATOM 526 CG ARG A 39 6.268 13.728 9.843 1.00 0.00 C ATOM 527 CD ARG A 39 5.706 15.141 9.867 1.00 0.00 C ATOM 528 NE ARG A 39 6.604 16.099 9.228 1.00 0.00 N ATOM 529 CZ ARG A 39 6.597 17.401 9.490 1.00 0.00 C ATOM 530 NH1 ARG A 39 5.743 17.898 10.375 1.00 0.00 N ATOM 531 NH2 ARG A 39 7.445 18.209 8.867 1.00 0.00 N ATOM 0 H ARG A 39 5.886 10.281 9.976 1.00 0.00 H new ATOM 0 HA ARG A 39 7.430 12.128 11.704 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.689 12.404 10.417 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.251 13.451 11.705 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.339 13.758 10.045 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.143 13.303 8.847 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.741 15.156 9.361 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.529 15.443 10.899 1.00 0.00 H new ATOM 0 HE ARG A 39 7.273 15.749 8.543 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.090 17.280 10.856 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.740 18.898 10.574 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.103 17.830 8.186 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.439 19.209 9.069 1.00 0.00 H new ATOM 545 N PRO A 40 6.635 10.400 13.439 1.00 0.00 N ATOM 546 CA PRO A 40 6.156 9.717 14.645 1.00 0.00 C ATOM 547 C PRO A 40 5.683 10.694 15.715 1.00 0.00 C ATOM 548 O PRO A 40 6.393 11.636 16.067 1.00 0.00 O ATOM 549 CB PRO A 40 7.387 8.947 15.130 1.00 0.00 C ATOM 550 CG PRO A 40 8.547 9.710 14.589 1.00 0.00 C ATOM 551 CD PRO A 40 8.093 10.277 13.273 1.00 0.00 C ATOM 0 HA PRO A 40 5.294 9.083 14.439 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.419 8.896 16.218 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.382 7.921 14.763 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.845 10.504 15.274 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.413 9.061 14.456 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.557 11.242 13.070 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.349 9.619 12.442 1.00 0.00 H new ATOM 559 N SER A 41 4.479 10.464 16.230 1.00 0.00 N ATOM 560 CA SER A 41 3.910 11.327 17.259 1.00 0.00 C ATOM 561 C SER A 41 4.025 10.680 18.635 1.00 0.00 C ATOM 562 O SER A 41 3.082 10.060 19.123 1.00 0.00 O ATOM 563 CB SER A 41 2.443 11.630 16.946 1.00 0.00 C ATOM 564 OG SER A 41 1.910 12.569 17.863 1.00 0.00 O ATOM 0 H SER A 41 3.879 9.688 15.952 1.00 0.00 H new ATOM 0 HA SER A 41 4.473 12.260 17.268 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.357 12.019 15.931 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.862 10.709 16.985 1.00 0.00 H new ATOM 0 HG SER A 41 0.972 12.747 17.641 1.00 0.00 H new ATOM 570 N GLY A 42 5.191 10.830 19.257 1.00 0.00 N ATOM 571 CA GLY A 42 5.410 10.255 20.571 1.00 0.00 C ATOM 572 C GLY A 42 5.857 8.808 20.504 1.00 0.00 C ATOM 573 O GLY A 42 5.156 7.898 20.948 1.00 0.00 O ATOM 0 H GLY A 42 5.987 11.339 18.874 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.163 10.840 21.099 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.490 10.321 21.151 1.00 0.00 H new ATOM 577 N PRO A 43 7.051 8.579 19.936 1.00 0.00 N ATOM 578 CA PRO A 43 7.616 7.234 19.798 1.00 0.00 C ATOM 579 C PRO A 43 8.031 6.638 21.139 1.00 0.00 C ATOM 580 O PRO A 43 8.208 5.426 21.263 1.00 0.00 O ATOM 581 CB PRO A 43 8.843 7.454 18.909 1.00 0.00 C ATOM 582 CG PRO A 43 9.225 8.876 19.137 1.00 0.00 C ATOM 583 CD PRO A 43 7.940 9.616 19.386 1.00 0.00 C ATOM 0 HA PRO A 43 6.894 6.530 19.385 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.654 6.778 19.179 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.610 7.270 17.860 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.899 8.967 19.989 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.748 9.283 18.272 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.079 10.439 20.087 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.538 10.044 18.468 1.00 0.00 H new ATOM 591 N SER A 44 8.183 7.498 22.141 1.00 0.00 N ATOM 592 CA SER A 44 8.580 7.057 23.473 1.00 0.00 C ATOM 593 C SER A 44 7.709 5.896 23.943 1.00 0.00 C ATOM 594 O SER A 44 8.200 4.940 24.544 1.00 0.00 O ATOM 595 CB SER A 44 8.485 8.216 24.467 1.00 0.00 C ATOM 596 OG SER A 44 7.174 8.752 24.500 1.00 0.00 O ATOM 0 H SER A 44 8.037 8.504 22.056 1.00 0.00 H new ATOM 0 HA SER A 44 9.614 6.715 23.422 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.765 7.870 25.462 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.194 8.996 24.190 1.00 0.00 H new ATOM 0 HG SER A 44 7.138 9.490 25.144 1.00 0.00 H new ATOM 602 N SER A 45 6.412 5.987 23.665 1.00 0.00 N ATOM 603 CA SER A 45 5.470 4.948 24.062 1.00 0.00 C ATOM 604 C SER A 45 4.933 4.206 22.842 1.00 0.00 C ATOM 605 O SER A 45 3.742 3.911 22.755 1.00 0.00 O ATOM 606 CB SER A 45 4.311 5.556 24.854 1.00 0.00 C ATOM 607 OG SER A 45 4.721 5.916 26.162 1.00 0.00 O ATOM 0 H SER A 45 5.990 6.770 23.166 1.00 0.00 H new ATOM 0 HA SER A 45 5.999 4.236 24.695 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.932 6.435 24.333 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.490 4.841 24.911 1.00 0.00 H new ATOM 0 HG SER A 45 3.963 6.304 26.647 1.00 0.00 H new ATOM 613 N GLY A 46 5.823 3.908 21.899 1.00 0.00 N ATOM 614 CA GLY A 46 5.421 3.204 20.696 1.00 0.00 C ATOM 615 C GLY A 46 6.595 2.882 19.792 1.00 0.00 C ATOM 616 O GLY A 46 6.626 3.359 18.659 1.00 0.00 O ATOM 0 H GLY A 46 6.815 4.142 21.948 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.915 2.279 20.972 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.700 3.810 20.148 1.00 0.00 H new TER 620 GLY A 46 HETATM 621 ZN ZN A 181 4.659 -0.643 2.385 1.00 0.00 ZN