USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 325 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 Set 1.1: A 39 LYS NZ :NH3+ -144:sc= -0.959 (180deg=-2.54!) USER MOD Set 1.2: A 41 SER OG : rot -179:sc= 0 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -177:sc= 0.877 (180deg=0) USER MOD Set 2.2: A 21 THR OG1 : rot -120:sc= 0.753 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.047) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0198) USER MOD Single : A 20 LYS NZ :NH3+ 146:sc= -0.123 (180deg=-0.989) USER MOD Single : A 23 THR OG1 : rot -48:sc= 0.922 USER MOD Single : A 24 GLN : amide:sc= -0.361 X(o=-0.36,f=-0.4) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0662 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -3.09 K(o=-3.1,f=0.82) USER MOD Single : A 36 THR OG1 : 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 6.319 -21.198 1.093 1.00 0.00 N ATOM 2 CA GLY A 1 6.854 -21.113 -0.253 1.00 0.00 C ATOM 3 C GLY A 1 6.442 -22.289 -1.116 1.00 0.00 C ATOM 4 O GLY A 1 5.980 -22.110 -2.243 1.00 0.00 O ATOM 0 H1 GLY A 1 6.629 -20.371 1.643 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.280 -21.217 1.053 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.664 -22.066 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.513 -20.188 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.942 -21.064 -0.206 1.00 0.00 H new ATOM 8 N SER A 2 6.611 -23.497 -0.587 1.00 0.00 N ATOM 9 CA SER A 2 6.258 -24.708 -1.319 1.00 0.00 C ATOM 10 C SER A 2 4.745 -24.898 -1.357 1.00 0.00 C ATOM 11 O SER A 2 4.048 -24.620 -0.381 1.00 0.00 O ATOM 12 CB SER A 2 6.921 -25.928 -0.676 1.00 0.00 C ATOM 13 OG SER A 2 6.415 -26.156 0.628 1.00 0.00 O ATOM 0 H SER A 2 6.990 -23.663 0.345 1.00 0.00 H new ATOM 0 HA SER A 2 6.619 -24.604 -2.342 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.748 -26.808 -1.295 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.000 -25.777 -0.630 1.00 0.00 H new ATOM 0 HG SER A 2 6.853 -26.942 1.016 1.00 0.00 H new ATOM 19 N SER A 3 4.243 -25.374 -2.492 1.00 0.00 N ATOM 20 CA SER A 3 2.812 -25.598 -2.661 1.00 0.00 C ATOM 21 C SER A 3 2.032 -24.303 -2.458 1.00 0.00 C ATOM 22 O SER A 3 0.981 -24.292 -1.818 1.00 0.00 O ATOM 23 CB SER A 3 2.322 -26.662 -1.677 1.00 0.00 C ATOM 24 OG SER A 3 2.848 -27.938 -2.002 1.00 0.00 O ATOM 0 H SER A 3 4.806 -25.612 -3.308 1.00 0.00 H new ATOM 0 HA SER A 3 2.641 -25.948 -3.679 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.619 -26.390 -0.664 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.233 -26.700 -1.690 1.00 0.00 H new ATOM 0 HG SER A 3 2.522 -28.600 -1.358 1.00 0.00 H new ATOM 30 N GLY A 4 2.555 -23.212 -3.008 1.00 0.00 N ATOM 31 CA GLY A 4 1.896 -21.926 -2.876 1.00 0.00 C ATOM 32 C GLY A 4 1.136 -21.533 -4.128 1.00 0.00 C ATOM 33 O GLY A 4 0.254 -22.262 -4.582 1.00 0.00 O ATOM 0 H GLY A 4 3.423 -23.196 -3.543 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.207 -21.959 -2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.640 -21.161 -2.651 1.00 0.00 H new ATOM 37 N SER A 5 1.478 -20.376 -4.687 1.00 0.00 N ATOM 38 CA SER A 5 0.818 -19.885 -5.891 1.00 0.00 C ATOM 39 C SER A 5 1.814 -19.183 -6.809 1.00 0.00 C ATOM 40 O SER A 5 2.672 -18.428 -6.351 1.00 0.00 O ATOM 41 CB SER A 5 -0.316 -18.926 -5.522 1.00 0.00 C ATOM 42 OG SER A 5 -0.788 -18.231 -6.663 1.00 0.00 O ATOM 0 H SER A 5 2.208 -19.762 -4.325 1.00 0.00 H new ATOM 0 HA SER A 5 0.402 -20.741 -6.422 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.135 -19.484 -5.068 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.035 -18.212 -4.777 1.00 0.00 H new ATOM 0 HG SER A 5 -1.513 -17.626 -6.401 1.00 0.00 H new ATOM 48 N SER A 6 1.694 -19.439 -8.108 1.00 0.00 N ATOM 49 CA SER A 6 2.586 -18.836 -9.091 1.00 0.00 C ATOM 50 C SER A 6 2.783 -17.350 -8.807 1.00 0.00 C ATOM 51 O SER A 6 3.899 -16.896 -8.559 1.00 0.00 O ATOM 52 CB SER A 6 2.027 -19.027 -10.503 1.00 0.00 C ATOM 53 OG SER A 6 2.705 -18.203 -11.436 1.00 0.00 O ATOM 0 H SER A 6 0.988 -20.060 -8.504 1.00 0.00 H new ATOM 0 HA SER A 6 3.553 -19.333 -9.020 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.124 -20.072 -10.798 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.963 -18.791 -10.511 1.00 0.00 H new ATOM 0 HG SER A 6 2.330 -18.345 -12.330 1.00 0.00 H new ATOM 59 N GLY A 7 1.688 -16.596 -8.845 1.00 0.00 N ATOM 60 CA GLY A 7 1.760 -15.169 -8.590 1.00 0.00 C ATOM 61 C GLY A 7 0.591 -14.413 -9.189 1.00 0.00 C ATOM 62 O GLY A 7 0.769 -13.350 -9.781 1.00 0.00 O ATOM 0 H GLY A 7 0.752 -16.948 -9.048 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.787 -14.996 -7.514 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.691 -14.776 -9.000 1.00 0.00 H new ATOM 66 N ALA A 8 -0.609 -14.965 -9.036 1.00 0.00 N ATOM 67 CA ALA A 8 -1.812 -14.335 -9.566 1.00 0.00 C ATOM 68 C ALA A 8 -3.065 -14.917 -8.922 1.00 0.00 C ATOM 69 O ALA A 8 -3.245 -16.133 -8.877 1.00 0.00 O ATOM 70 CB ALA A 8 -1.870 -14.497 -11.078 1.00 0.00 C ATOM 0 H ALA A 8 -0.773 -15.846 -8.550 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.772 -13.272 -9.326 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.773 -14.022 -11.460 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.995 -14.028 -11.528 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.883 -15.557 -11.330 1.00 0.00 H new ATOM 76 N GLY A 9 -3.930 -14.039 -8.422 1.00 0.00 N ATOM 77 CA GLY A 9 -5.156 -14.485 -7.786 1.00 0.00 C ATOM 78 C GLY A 9 -5.456 -13.725 -6.509 1.00 0.00 C ATOM 79 O GLY A 9 -6.487 -13.060 -6.401 1.00 0.00 O ATOM 0 H GLY A 9 -3.803 -13.027 -8.446 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.987 -14.364 -8.481 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.080 -15.549 -7.563 1.00 0.00 H new ATOM 83 N LYS A 10 -4.555 -13.823 -5.538 1.00 0.00 N ATOM 84 CA LYS A 10 -4.727 -13.140 -4.262 1.00 0.00 C ATOM 85 C LYS A 10 -4.173 -11.720 -4.325 1.00 0.00 C ATOM 86 O LYS A 10 -4.820 -10.769 -3.886 1.00 0.00 O ATOM 87 CB LYS A 10 -4.032 -13.921 -3.144 1.00 0.00 C ATOM 88 CG LYS A 10 -2.541 -14.105 -3.367 1.00 0.00 C ATOM 89 CD LYS A 10 -1.903 -14.902 -2.241 1.00 0.00 C ATOM 90 CE LYS A 10 -1.423 -13.994 -1.119 1.00 0.00 C ATOM 91 NZ LYS A 10 -0.029 -13.521 -1.347 1.00 0.00 N ATOM 0 H LYS A 10 -3.697 -14.370 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.795 -13.085 -4.049 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.188 -13.402 -2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.501 -14.901 -3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.374 -14.616 -4.315 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.060 -13.130 -3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.624 -15.619 -1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.062 -15.476 -2.631 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.089 -13.135 -1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.474 -14.530 -0.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.262 -12.905 -0.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.611 -14.339 -1.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.015 -12.988 -2.239 1.00 0.00 H new ATOM 105 N LYS A 11 -2.971 -11.583 -4.875 1.00 0.00 N ATOM 106 CA LYS A 11 -2.330 -10.280 -4.999 1.00 0.00 C ATOM 107 C LYS A 11 -2.607 -9.664 -6.367 1.00 0.00 C ATOM 108 O LYS A 11 -2.989 -10.363 -7.307 1.00 0.00 O ATOM 109 CB LYS A 11 -0.820 -10.408 -4.783 1.00 0.00 C ATOM 110 CG LYS A 11 -0.172 -9.142 -4.250 1.00 0.00 C ATOM 111 CD LYS A 11 -0.614 -8.846 -2.826 1.00 0.00 C ATOM 112 CE LYS A 11 -0.248 -9.981 -1.882 1.00 0.00 C ATOM 113 NZ LYS A 11 -0.476 -9.613 -0.457 1.00 0.00 N ATOM 0 H LYS A 11 -2.421 -12.360 -5.242 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.747 -9.625 -4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.629 -11.225 -4.087 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.348 -10.678 -5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.913 -9.247 -4.281 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.430 -8.301 -4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.148 -7.922 -2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.692 -8.686 -2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.839 -10.863 -2.128 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.799 -10.249 -2.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.167 -10.394 0.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.068 -8.757 -0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.488 -9.431 -0.303 1.00 0.00 H new ATOM 127 N LEU A 12 -2.412 -8.355 -6.472 1.00 0.00 N ATOM 128 CA LEU A 12 -2.640 -7.646 -7.726 1.00 0.00 C ATOM 129 C LEU A 12 -1.496 -6.680 -8.021 1.00 0.00 C ATOM 130 O LEU A 12 -1.132 -6.468 -9.178 1.00 0.00 O ATOM 131 CB LEU A 12 -3.965 -6.883 -7.670 1.00 0.00 C ATOM 132 CG LEU A 12 -4.605 -6.750 -6.288 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.941 -8.121 -5.722 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.683 -5.992 -5.344 1.00 0.00 C ATOM 0 H LEU A 12 -2.096 -7.763 -5.704 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.686 -8.383 -8.528 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.802 -5.882 -8.071 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.675 -7.380 -8.331 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.531 -6.185 -6.390 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.396 -8.007 -4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.639 -8.628 -6.388 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.029 -8.712 -5.634 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.155 -5.907 -4.365 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.740 -6.530 -5.247 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.493 -4.996 -5.743 1.00 0.00 H new ATOM 146 N PHE A 13 -0.933 -6.099 -6.968 1.00 0.00 N ATOM 147 CA PHE A 13 0.171 -5.157 -7.113 1.00 0.00 C ATOM 148 C PHE A 13 1.286 -5.468 -6.120 1.00 0.00 C ATOM 149 O PHE A 13 1.033 -5.939 -5.011 1.00 0.00 O ATOM 150 CB PHE A 13 -0.324 -3.723 -6.909 1.00 0.00 C ATOM 151 CG PHE A 13 -1.368 -3.597 -5.837 1.00 0.00 C ATOM 152 CD1 PHE A 13 -1.066 -3.897 -4.519 1.00 0.00 C ATOM 153 CD2 PHE A 13 -2.652 -3.178 -6.148 1.00 0.00 C ATOM 154 CE1 PHE A 13 -2.024 -3.781 -3.529 1.00 0.00 C ATOM 155 CE2 PHE A 13 -3.614 -3.060 -5.163 1.00 0.00 C ATOM 156 CZ PHE A 13 -3.301 -3.363 -3.852 1.00 0.00 C ATOM 0 H PHE A 13 -1.223 -6.264 -6.004 1.00 0.00 H new ATOM 0 HA PHE A 13 0.570 -5.256 -8.122 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.524 -3.087 -6.656 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.732 -3.351 -7.849 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.070 -4.226 -4.262 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.903 -2.941 -7.171 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.775 -4.017 -2.505 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.611 -2.731 -5.418 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.052 -3.273 -3.081 1.00 0.00 H new ATOM 166 N LYS A 14 2.523 -5.201 -6.526 1.00 0.00 N ATOM 167 CA LYS A 14 3.679 -5.451 -5.674 1.00 0.00 C ATOM 168 C LYS A 14 4.657 -4.281 -5.726 1.00 0.00 C ATOM 169 O LYS A 14 5.239 -3.992 -6.772 1.00 0.00 O ATOM 170 CB LYS A 14 4.386 -6.739 -6.101 1.00 0.00 C ATOM 171 CG LYS A 14 5.885 -6.721 -5.859 1.00 0.00 C ATOM 172 CD LYS A 14 6.423 -8.115 -5.587 1.00 0.00 C ATOM 173 CE LYS A 14 7.884 -8.076 -5.164 1.00 0.00 C ATOM 174 NZ LYS A 14 8.511 -9.426 -5.208 1.00 0.00 N ATOM 0 H LYS A 14 2.750 -4.811 -7.441 1.00 0.00 H new ATOM 0 HA LYS A 14 3.325 -5.561 -4.649 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.950 -7.579 -5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.200 -6.911 -7.161 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.390 -6.299 -6.728 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.110 -6.072 -5.013 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.829 -8.589 -4.805 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.319 -8.728 -6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.433 -7.399 -5.818 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.959 -7.674 -4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.506 -9.357 -4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.003 -10.066 -4.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.463 -9.800 -6.177 1.00 0.00 H new ATOM 188 N CYS A 15 4.835 -3.613 -4.592 1.00 0.00 N ATOM 189 CA CYS A 15 5.743 -2.475 -4.508 1.00 0.00 C ATOM 190 C CYS A 15 7.185 -2.911 -4.750 1.00 0.00 C ATOM 191 O CYS A 15 7.760 -3.657 -3.959 1.00 0.00 O ATOM 192 CB CYS A 15 5.625 -1.802 -3.139 1.00 0.00 C ATOM 193 SG CYS A 15 6.667 -0.321 -2.947 1.00 0.00 S ATOM 0 H CYS A 15 4.362 -3.840 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 15 5.463 -1.761 -5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.584 -1.525 -2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.892 -2.524 -2.367 1.00 0.00 H new ATOM 198 N ASN A 16 7.762 -2.440 -5.851 1.00 0.00 N ATOM 199 CA ASN A 16 9.137 -2.782 -6.199 1.00 0.00 C ATOM 200 C ASN A 16 10.123 -1.875 -5.470 1.00 0.00 C ATOM 201 O ASN A 16 11.264 -1.710 -5.900 1.00 0.00 O ATOM 202 CB ASN A 16 9.345 -2.670 -7.710 1.00 0.00 C ATOM 203 CG ASN A 16 10.463 -3.565 -8.208 1.00 0.00 C ATOM 204 OD1 ASN A 16 11.627 -3.165 -8.238 1.00 0.00 O ATOM 205 ND2 ASN A 16 10.114 -4.784 -8.601 1.00 0.00 N ATOM 0 H ASN A 16 7.300 -1.821 -6.517 1.00 0.00 H new ATOM 0 HA ASN A 16 9.319 -3.811 -5.889 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.419 -2.931 -8.222 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.570 -1.635 -7.967 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.823 -5.431 -8.945 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.137 -5.073 -8.559 1.00 0.00 H new ATOM 212 N GLU A 17 9.675 -1.289 -4.364 1.00 0.00 N ATOM 213 CA GLU A 17 10.519 -0.399 -3.575 1.00 0.00 C ATOM 214 C GLU A 17 10.864 -1.028 -2.228 1.00 0.00 C ATOM 215 O GLU A 17 11.999 -0.935 -1.759 1.00 0.00 O ATOM 216 CB GLU A 17 9.819 0.944 -3.358 1.00 0.00 C ATOM 217 CG GLU A 17 9.119 1.473 -4.599 1.00 0.00 C ATOM 218 CD GLU A 17 8.960 2.981 -4.581 1.00 0.00 C ATOM 219 OE1 GLU A 17 9.989 3.687 -4.602 1.00 0.00 O ATOM 220 OE2 GLU A 17 7.804 3.454 -4.546 1.00 0.00 O ATOM 0 H GLU A 17 8.733 -1.414 -3.994 1.00 0.00 H new ATOM 0 HA GLU A 17 11.444 -0.234 -4.127 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.088 0.838 -2.556 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.553 1.677 -3.025 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.686 1.182 -5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.136 1.009 -4.683 1.00 0.00 H new ATOM 227 N CYS A 18 9.877 -1.668 -1.611 1.00 0.00 N ATOM 228 CA CYS A 18 10.074 -2.312 -0.317 1.00 0.00 C ATOM 229 C CYS A 18 9.472 -3.714 -0.311 1.00 0.00 C ATOM 230 O CYS A 18 9.531 -4.423 0.694 1.00 0.00 O ATOM 231 CB CYS A 18 9.447 -1.471 0.796 1.00 0.00 C ATOM 232 SG CYS A 18 7.628 -1.395 0.735 1.00 0.00 S ATOM 0 H CYS A 18 8.932 -1.755 -1.986 1.00 0.00 H new ATOM 0 HA CYS A 18 11.146 -2.395 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.751 -1.879 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.845 -0.458 0.739 1.00 0.00 H new ATOM 237 N LYS A 19 8.893 -4.109 -1.440 1.00 0.00 N ATOM 238 CA LYS A 19 8.281 -5.426 -1.566 1.00 0.00 C ATOM 239 C LYS A 19 7.123 -5.585 -0.586 1.00 0.00 C ATOM 240 O LYS A 19 6.993 -6.614 0.077 1.00 0.00 O ATOM 241 CB LYS A 19 9.322 -6.521 -1.323 1.00 0.00 C ATOM 242 CG LYS A 19 10.263 -6.736 -2.496 1.00 0.00 C ATOM 243 CD LYS A 19 11.346 -5.672 -2.546 1.00 0.00 C ATOM 244 CE LYS A 19 12.540 -6.051 -1.684 1.00 0.00 C ATOM 245 NZ LYS A 19 13.387 -7.089 -2.336 1.00 0.00 N ATOM 0 H LYS A 19 8.835 -3.535 -2.281 1.00 0.00 H new ATOM 0 HA LYS A 19 7.892 -5.522 -2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.908 -6.264 -0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.808 -7.457 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.723 -7.721 -2.418 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.695 -6.722 -3.426 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.671 -5.530 -3.577 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.938 -4.720 -2.206 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.141 -5.164 -1.486 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.190 -6.421 -0.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.274 -7.198 -1.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.877 -7.995 -2.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.603 -6.799 -3.311 1.00 0.00 H new ATOM 259 N LYS A 20 6.282 -4.559 -0.500 1.00 0.00 N ATOM 260 CA LYS A 20 5.133 -4.585 0.397 1.00 0.00 C ATOM 261 C LYS A 20 3.830 -4.454 -0.385 1.00 0.00 C ATOM 262 O LYS A 20 3.816 -3.959 -1.512 1.00 0.00 O ATOM 263 CB LYS A 20 5.238 -3.458 1.427 1.00 0.00 C ATOM 264 CG LYS A 20 4.078 -3.419 2.407 1.00 0.00 C ATOM 265 CD LYS A 20 4.419 -2.602 3.642 1.00 0.00 C ATOM 266 CE LYS A 20 5.050 -3.465 4.724 1.00 0.00 C ATOM 267 NZ LYS A 20 6.528 -3.559 4.568 1.00 0.00 N ATOM 0 H LYS A 20 6.375 -3.699 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 20 5.130 -5.543 0.916 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.169 -3.571 1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.293 -2.503 0.904 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.202 -2.993 1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.816 -4.435 2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.104 -1.799 3.370 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.515 -2.133 4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.814 -3.049 5.704 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.617 -4.465 4.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.973 -3.614 5.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.766 -4.411 4.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.879 -2.717 4.068 1.00 0.00 H new ATOM 281 N THR A 21 2.733 -4.900 0.222 1.00 0.00 N ATOM 282 CA THR A 21 1.425 -4.832 -0.417 1.00 0.00 C ATOM 283 C THR A 21 0.331 -4.530 0.601 1.00 0.00 C ATOM 284 O THR A 21 0.602 -4.380 1.792 1.00 0.00 O ATOM 285 CB THR A 21 1.086 -6.147 -1.144 1.00 0.00 C ATOM 286 OG1 THR A 21 1.204 -7.251 -0.239 1.00 0.00 O ATOM 287 CG2 THR A 21 2.007 -6.360 -2.335 1.00 0.00 C ATOM 0 H THR A 21 2.726 -5.312 1.155 1.00 0.00 H new ATOM 0 HA THR A 21 1.471 -4.024 -1.147 1.00 0.00 H new ATOM 0 HB THR A 21 0.060 -6.082 -1.506 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.876 -7.879 -0.576 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.748 -7.295 -2.832 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.893 -5.533 -3.035 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.041 -6.405 -1.992 1.00 0.00 H new ATOM 295 N PHE A 22 -0.906 -4.443 0.124 1.00 0.00 N ATOM 296 CA PHE A 22 -2.042 -4.158 0.993 1.00 0.00 C ATOM 297 C PHE A 22 -3.342 -4.660 0.371 1.00 0.00 C ATOM 298 O PHE A 22 -3.436 -4.833 -0.845 1.00 0.00 O ATOM 299 CB PHE A 22 -2.139 -2.656 1.265 1.00 0.00 C ATOM 300 CG PHE A 22 -0.817 -2.016 1.576 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.078 -1.716 0.561 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.468 -1.714 2.882 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.296 -1.126 0.844 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.748 -1.124 3.171 1.00 0.00 C ATOM 305 CZ PHE A 22 1.632 -0.831 2.150 1.00 0.00 C ATOM 0 H PHE A 22 -1.148 -4.566 -0.859 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.886 -4.681 1.937 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.575 -2.165 0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.819 -2.489 2.100 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.179 -1.946 -0.463 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.154 -1.942 3.684 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.984 -0.896 0.044 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.007 -0.892 4.194 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.584 -0.372 2.373 1.00 0.00 H new ATOM 315 N THR A 23 -4.343 -4.892 1.214 1.00 0.00 N ATOM 316 CA THR A 23 -5.637 -5.375 0.749 1.00 0.00 C ATOM 317 C THR A 23 -6.509 -4.225 0.257 1.00 0.00 C ATOM 318 O THR A 23 -7.729 -4.356 0.163 1.00 0.00 O ATOM 319 CB THR A 23 -6.387 -6.133 1.860 1.00 0.00 C ATOM 320 OG1 THR A 23 -7.573 -6.734 1.330 1.00 0.00 O ATOM 321 CG2 THR A 23 -6.754 -5.196 3.002 1.00 0.00 C ATOM 0 H THR A 23 -4.282 -4.753 2.223 1.00 0.00 H new ATOM 0 HA THR A 23 -5.440 -6.058 -0.077 1.00 0.00 H new ATOM 0 HB THR A 23 -5.728 -6.911 2.246 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.069 -6.071 0.805 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.283 -5.754 3.775 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.847 -4.763 3.424 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.396 -4.399 2.627 1.00 0.00 H new ATOM 329 N GLN A 24 -5.875 -3.100 -0.056 1.00 0.00 N ATOM 330 CA GLN A 24 -6.594 -1.927 -0.538 1.00 0.00 C ATOM 331 C GLN A 24 -5.722 -1.102 -1.480 1.00 0.00 C ATOM 332 O GLN A 24 -4.754 -0.473 -1.054 1.00 0.00 O ATOM 333 CB GLN A 24 -7.052 -1.063 0.638 1.00 0.00 C ATOM 334 CG GLN A 24 -8.396 -1.481 1.213 1.00 0.00 C ATOM 335 CD GLN A 24 -9.506 -1.451 0.181 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.657 -0.478 -0.558 1.00 0.00 O ATOM 337 NE2 GLN A 24 -10.292 -2.520 0.125 1.00 0.00 N ATOM 0 H GLN A 24 -4.865 -2.976 0.016 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.469 -2.271 -1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.300 -1.107 1.425 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.112 -0.024 0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.314 -2.487 1.624 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.655 -0.819 2.039 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.131 -3.305 0.756 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.056 -2.556 -0.549 1.00 0.00 H new ATOM 346 N SER A 25 -6.072 -1.111 -2.762 1.00 0.00 N ATOM 347 CA SER A 25 -5.319 -0.368 -3.765 1.00 0.00 C ATOM 348 C SER A 25 -4.991 1.037 -3.268 1.00 0.00 C ATOM 349 O SER A 25 -3.886 1.539 -3.475 1.00 0.00 O ATOM 350 CB SER A 25 -6.110 -0.287 -5.072 1.00 0.00 C ATOM 351 OG SER A 25 -7.120 0.705 -4.996 1.00 0.00 O ATOM 0 H SER A 25 -6.872 -1.625 -3.131 1.00 0.00 H new ATOM 0 HA SER A 25 -4.384 -0.898 -3.947 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.434 -0.060 -5.896 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.562 -1.255 -5.288 1.00 0.00 H new ATOM 0 HG SER A 25 -7.610 0.738 -5.844 1.00 0.00 H new ATOM 357 N SER A 26 -5.960 1.666 -2.611 1.00 0.00 N ATOM 358 CA SER A 26 -5.778 3.014 -2.086 1.00 0.00 C ATOM 359 C SER A 26 -4.576 3.075 -1.149 1.00 0.00 C ATOM 360 O SER A 26 -3.865 4.078 -1.096 1.00 0.00 O ATOM 361 CB SER A 26 -7.038 3.473 -1.349 1.00 0.00 C ATOM 362 OG SER A 26 -8.052 3.854 -2.262 1.00 0.00 O ATOM 0 H SER A 26 -6.879 1.264 -2.430 1.00 0.00 H new ATOM 0 HA SER A 26 -5.595 3.682 -2.927 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.403 2.669 -0.710 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.797 4.313 -0.697 1.00 0.00 H new ATOM 0 HG SER A 26 -8.847 4.142 -1.767 1.00 0.00 H new ATOM 368 N SER A 27 -4.355 1.992 -0.409 1.00 0.00 N ATOM 369 CA SER A 27 -3.242 1.922 0.530 1.00 0.00 C ATOM 370 C SER A 27 -1.907 1.948 -0.207 1.00 0.00 C ATOM 371 O SER A 27 -1.015 2.730 0.126 1.00 0.00 O ATOM 372 CB SER A 27 -3.344 0.654 1.381 1.00 0.00 C ATOM 373 OG SER A 27 -4.443 0.725 2.272 1.00 0.00 O ATOM 0 H SER A 27 -4.932 1.152 -0.442 1.00 0.00 H new ATOM 0 HA SER A 27 -3.294 2.794 1.182 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.453 -0.215 0.732 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.422 0.516 1.946 1.00 0.00 H new ATOM 0 HG SER A 27 -4.487 -0.098 2.803 1.00 0.00 H new ATOM 379 N LEU A 28 -1.776 1.087 -1.210 1.00 0.00 N ATOM 380 CA LEU A 28 -0.550 1.009 -1.997 1.00 0.00 C ATOM 381 C LEU A 28 -0.114 2.394 -2.464 1.00 0.00 C ATOM 382 O LEU A 28 1.011 2.824 -2.206 1.00 0.00 O ATOM 383 CB LEU A 28 -0.751 0.091 -3.203 1.00 0.00 C ATOM 384 CG LEU A 28 0.385 0.067 -4.226 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.720 -0.167 -3.535 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.133 -1.003 -5.279 1.00 0.00 C ATOM 0 H LEU A 28 -2.504 0.433 -1.498 1.00 0.00 H new ATOM 0 HA LEU A 28 0.234 0.596 -1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.907 -0.925 -2.839 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.666 0.390 -3.714 1.00 0.00 H new ATOM 0 HG LEU A 28 0.421 1.036 -4.723 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.517 -0.181 -4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.905 0.635 -2.820 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.696 -1.122 -3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.952 -1.005 -5.999 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.070 -1.979 -4.798 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.803 -0.792 -5.796 1.00 0.00 H new ATOM 398 N THR A 29 -1.013 3.091 -3.153 1.00 0.00 N ATOM 399 CA THR A 29 -0.722 4.428 -3.656 1.00 0.00 C ATOM 400 C THR A 29 -0.209 5.334 -2.543 1.00 0.00 C ATOM 401 O THR A 29 0.905 5.853 -2.616 1.00 0.00 O ATOM 402 CB THR A 29 -1.968 5.071 -4.293 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.253 4.448 -5.550 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.761 6.564 -4.497 1.00 0.00 C ATOM 0 H THR A 29 -1.949 2.751 -3.375 1.00 0.00 H new ATOM 0 HA THR A 29 0.051 4.319 -4.417 1.00 0.00 H new ATOM 0 HB THR A 29 -2.811 4.925 -3.617 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.048 4.862 -5.947 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.654 6.997 -4.948 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.573 7.040 -3.535 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.907 6.726 -5.155 1.00 0.00 H new ATOM 412 N VAL A 30 -1.028 5.520 -1.512 1.00 0.00 N ATOM 413 CA VAL A 30 -0.655 6.363 -0.382 1.00 0.00 C ATOM 414 C VAL A 30 0.686 5.935 0.203 1.00 0.00 C ATOM 415 O VAL A 30 1.497 6.772 0.601 1.00 0.00 O ATOM 416 CB VAL A 30 -1.724 6.321 0.726 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.151 6.829 2.040 1.00 0.00 C ATOM 418 CG2 VAL A 30 -2.946 7.130 0.318 1.00 0.00 C ATOM 0 H VAL A 30 -1.954 5.098 -1.436 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.574 7.382 -0.760 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.034 5.286 0.869 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.921 6.792 2.811 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.310 6.202 2.337 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.811 7.857 1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.691 7.089 1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.655 8.166 0.146 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.368 6.715 -0.597 1.00 0.00 H new ATOM 428 N HIS A 31 0.914 4.627 0.253 1.00 0.00 N ATOM 429 CA HIS A 31 2.158 4.087 0.790 1.00 0.00 C ATOM 430 C HIS A 31 3.322 4.358 -0.159 1.00 0.00 C ATOM 431 O HIS A 31 4.474 4.437 0.265 1.00 0.00 O ATOM 432 CB HIS A 31 2.023 2.584 1.034 1.00 0.00 C ATOM 433 CG HIS A 31 3.311 1.834 0.880 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.346 1.922 1.787 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.727 0.978 -0.082 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.344 1.154 1.388 1.00 0.00 C ATOM 437 NE2 HIS A 31 4.994 0.569 0.257 1.00 0.00 N ATOM 0 H HIS A 31 0.254 3.921 -0.072 1.00 0.00 H new ATOM 0 HA HIS A 31 2.362 4.584 1.738 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.635 2.421 2.039 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.289 2.176 0.339 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.342 2.491 2.634 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.167 0.673 -0.954 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.286 1.026 1.900 1.00 0.00 H new ATOM 445 N GLN A 32 3.011 4.498 -1.444 1.00 0.00 N ATOM 446 CA GLN A 32 4.032 4.759 -2.452 1.00 0.00 C ATOM 447 C GLN A 32 4.587 6.172 -2.311 1.00 0.00 C ATOM 448 O GLN A 32 5.778 6.405 -2.521 1.00 0.00 O ATOM 449 CB GLN A 32 3.455 4.562 -3.855 1.00 0.00 C ATOM 450 CG GLN A 32 4.482 4.100 -4.876 1.00 0.00 C ATOM 451 CD GLN A 32 4.696 2.599 -4.850 1.00 0.00 C ATOM 452 OE1 GLN A 32 5.800 2.123 -4.588 1.00 0.00 O ATOM 453 NE2 GLN A 32 3.637 1.845 -5.123 1.00 0.00 N ATOM 0 H GLN A 32 2.061 4.435 -1.811 1.00 0.00 H new ATOM 0 HA GLN A 32 4.847 4.052 -2.300 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.648 3.831 -3.807 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.016 5.500 -4.193 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.158 4.400 -5.873 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.430 4.602 -4.684 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.740 2.283 -5.335 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.720 0.828 -5.121 1.00 0.00 H new ATOM 462 N ARG A 33 3.717 7.112 -1.956 1.00 0.00 N ATOM 463 CA ARG A 33 4.121 8.503 -1.789 1.00 0.00 C ATOM 464 C ARG A 33 5.309 8.614 -0.838 1.00 0.00 C ATOM 465 O ARG A 33 5.983 9.644 -0.788 1.00 0.00 O ATOM 466 CB ARG A 33 2.952 9.336 -1.261 1.00 0.00 C ATOM 467 CG ARG A 33 1.724 9.298 -2.156 1.00 0.00 C ATOM 468 CD ARG A 33 0.444 9.471 -1.353 1.00 0.00 C ATOM 469 NE ARG A 33 0.121 10.879 -1.135 1.00 0.00 N ATOM 470 CZ ARG A 33 -1.109 11.324 -0.905 1.00 0.00 C ATOM 471 NH1 ARG A 33 -2.127 10.476 -0.864 1.00 0.00 N ATOM 472 NH2 ARG A 33 -1.322 12.620 -0.715 1.00 0.00 N ATOM 0 H ARG A 33 2.728 6.936 -1.779 1.00 0.00 H new ATOM 0 HA ARG A 33 4.421 8.887 -2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.679 8.976 -0.269 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.276 10.370 -1.147 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.794 10.086 -2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.693 8.350 -2.693 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.380 8.987 -1.876 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.549 8.970 -0.391 1.00 0.00 H new ATOM 0 HE ARG A 33 0.882 11.558 -1.161 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.967 9.479 -1.009 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.071 10.820 -0.687 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.541 13.275 -0.746 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.267 12.961 -0.538 1.00 0.00 H new ATOM 486 N ILE A 34 5.559 7.548 -0.085 1.00 0.00 N ATOM 487 CA ILE A 34 6.665 7.526 0.864 1.00 0.00 C ATOM 488 C ILE A 34 8.002 7.368 0.146 1.00 0.00 C ATOM 489 O ILE A 34 8.923 8.160 0.346 1.00 0.00 O ATOM 490 CB ILE A 34 6.507 6.386 1.887 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.444 6.749 2.926 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.838 6.092 2.563 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.028 6.503 2.453 1.00 0.00 C ATOM 0 H ILE A 34 5.011 6.688 -0.114 1.00 0.00 H new ATOM 0 HA ILE A 34 6.648 8.480 1.391 1.00 0.00 H new ATOM 0 HB ILE A 34 6.183 5.488 1.361 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.621 6.171 3.833 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.552 7.800 3.192 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.710 5.284 3.283 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.570 5.796 1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.189 6.986 3.079 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.328 6.782 3.240 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.832 7.102 1.564 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.903 5.447 2.214 1.00 0.00 H new ATOM 505 N HIS A 35 8.099 6.341 -0.692 1.00 0.00 N ATOM 506 CA HIS A 35 9.323 6.080 -1.442 1.00 0.00 C ATOM 507 C HIS A 35 9.573 7.177 -2.472 1.00 0.00 C ATOM 508 O HIS A 35 10.711 7.597 -2.684 1.00 0.00 O ATOM 509 CB HIS A 35 9.240 4.720 -2.137 1.00 0.00 C ATOM 510 CG HIS A 35 8.707 3.630 -1.259 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.425 3.086 -0.215 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.518 2.983 -1.273 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.702 2.151 0.374 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.540 2.069 -0.249 1.00 0.00 N ATOM 0 H HIS A 35 7.346 5.676 -0.869 1.00 0.00 H new ATOM 0 HA HIS A 35 10.156 6.070 -0.739 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.604 4.810 -3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.233 4.439 -2.488 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.368 3.363 0.060 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.704 3.154 -1.962 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.008 1.555 1.221 1.00 0.00 H new ATOM 522 N THR A 36 8.502 7.637 -3.112 1.00 0.00 N ATOM 523 CA THR A 36 8.606 8.683 -4.121 1.00 0.00 C ATOM 524 C THR A 36 8.634 10.065 -3.479 1.00 0.00 C ATOM 525 O THR A 36 9.274 10.984 -3.989 1.00 0.00 O ATOM 526 CB THR A 36 7.435 8.617 -5.121 1.00 0.00 C ATOM 527 OG1 THR A 36 7.382 9.822 -5.892 1.00 0.00 O ATOM 528 CG2 THR A 36 6.114 8.415 -4.394 1.00 0.00 C ATOM 0 H THR A 36 7.553 7.301 -2.949 1.00 0.00 H new ATOM 0 HA THR A 36 9.541 8.515 -4.656 1.00 0.00 H new ATOM 0 HB THR A 36 7.599 7.768 -5.785 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.637 9.772 -6.526 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.302 8.372 -5.120 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.148 7.482 -3.831 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.945 9.246 -3.710 1.00 0.00 H new ATOM 536 N GLY A 37 7.936 10.206 -2.356 1.00 0.00 N ATOM 537 CA GLY A 37 7.894 11.480 -1.663 1.00 0.00 C ATOM 538 C GLY A 37 9.278 12.023 -1.366 1.00 0.00 C ATOM 539 O GLY A 37 9.550 13.202 -1.591 1.00 0.00 O ATOM 0 H GLY A 37 7.399 9.460 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.346 12.202 -2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.344 11.364 -0.729 1.00 0.00 H new ATOM 543 N GLU A 38 10.154 11.162 -0.857 1.00 0.00 N ATOM 544 CA GLU A 38 11.516 11.564 -0.526 1.00 0.00 C ATOM 545 C GLU A 38 12.113 12.426 -1.635 1.00 0.00 C ATOM 546 O GLU A 38 11.826 12.226 -2.816 1.00 0.00 O ATOM 547 CB GLU A 38 12.393 10.332 -0.295 1.00 0.00 C ATOM 548 CG GLU A 38 12.086 9.601 1.001 1.00 0.00 C ATOM 549 CD GLU A 38 13.094 8.512 1.310 1.00 0.00 C ATOM 550 OE1 GLU A 38 13.603 7.886 0.357 1.00 0.00 O ATOM 551 OE2 GLU A 38 13.375 8.286 2.506 1.00 0.00 O ATOM 0 H GLU A 38 9.945 10.182 -0.665 1.00 0.00 H new ATOM 0 HA GLU A 38 11.481 12.153 0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.265 9.643 -1.130 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.439 10.637 -0.291 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.068 10.318 1.822 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.090 9.162 0.939 1.00 0.00 H new ATOM 558 N LYS A 39 12.946 13.386 -1.247 1.00 0.00 N ATOM 559 CA LYS A 39 13.585 14.279 -2.206 1.00 0.00 C ATOM 560 C LYS A 39 14.912 13.701 -2.686 1.00 0.00 C ATOM 561 O LYS A 39 15.655 13.075 -1.930 1.00 0.00 O ATOM 562 CB LYS A 39 13.814 15.655 -1.578 1.00 0.00 C ATOM 563 CG LYS A 39 14.691 15.620 -0.339 1.00 0.00 C ATOM 564 CD LYS A 39 16.160 15.790 -0.690 1.00 0.00 C ATOM 565 CE LYS A 39 17.054 15.541 0.514 1.00 0.00 C ATOM 566 NZ LYS A 39 18.332 16.300 0.423 1.00 0.00 N ATOM 0 H LYS A 39 13.194 13.565 -0.274 1.00 0.00 H new ATOM 0 HA LYS A 39 12.922 14.384 -3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.272 16.311 -2.318 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.850 16.091 -1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.386 16.411 0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.548 14.674 0.183 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.426 15.100 -1.491 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.330 16.798 -1.068 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.526 15.827 1.424 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.269 14.475 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.104 15.730 0.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.540 16.511 -0.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.246 17.190 0.955 1.00 0.00 H new ATOM 580 N PRO A 40 15.220 13.915 -3.974 1.00 0.00 N ATOM 581 CA PRO A 40 16.460 13.425 -4.584 1.00 0.00 C ATOM 582 C PRO A 40 17.691 14.160 -4.066 1.00 0.00 C ATOM 583 O PRO A 40 17.813 15.375 -4.227 1.00 0.00 O ATOM 584 CB PRO A 40 16.257 13.705 -6.075 1.00 0.00 C ATOM 585 CG PRO A 40 15.289 14.837 -6.119 1.00 0.00 C ATOM 586 CD PRO A 40 14.382 14.652 -4.935 1.00 0.00 C ATOM 0 HA PRO A 40 16.640 12.375 -4.355 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.197 13.969 -6.560 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.866 12.829 -6.593 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.806 15.795 -6.068 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.722 14.830 -7.050 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.051 15.608 -4.529 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.486 14.091 -5.199 1.00 0.00 H new ATOM 594 N SER A 41 18.601 13.418 -3.444 1.00 0.00 N ATOM 595 CA SER A 41 19.821 14.001 -2.899 1.00 0.00 C ATOM 596 C SER A 41 21.045 13.195 -3.324 1.00 0.00 C ATOM 597 O SER A 41 21.117 11.988 -3.096 1.00 0.00 O ATOM 598 CB SER A 41 19.744 14.065 -1.372 1.00 0.00 C ATOM 599 OG SER A 41 20.823 14.811 -0.838 1.00 0.00 O ATOM 0 H SER A 41 18.516 12.411 -3.305 1.00 0.00 H new ATOM 0 HA SER A 41 19.918 15.013 -3.293 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.800 14.519 -1.071 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.757 13.055 -0.961 1.00 0.00 H new ATOM 0 HG SER A 41 20.759 14.825 0.140 1.00 0.00 H new ATOM 605 N GLY A 42 22.006 13.873 -3.944 1.00 0.00 N ATOM 606 CA GLY A 42 23.214 13.205 -4.391 1.00 0.00 C ATOM 607 C GLY A 42 24.405 14.141 -4.452 1.00 0.00 C ATOM 608 O GLY A 42 24.289 15.304 -4.839 1.00 0.00 O ATOM 0 H GLY A 42 21.969 14.872 -4.145 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.439 12.379 -3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.043 12.774 -5.378 1.00 0.00 H new ATOM 612 N PRO A 43 25.583 13.632 -4.062 1.00 0.00 N ATOM 613 CA PRO A 43 26.823 14.414 -4.064 1.00 0.00 C ATOM 614 C PRO A 43 27.312 14.722 -5.475 1.00 0.00 C ATOM 615 O PRO A 43 28.324 15.400 -5.658 1.00 0.00 O ATOM 616 CB PRO A 43 27.818 13.504 -3.340 1.00 0.00 C ATOM 617 CG PRO A 43 27.294 12.125 -3.552 1.00 0.00 C ATOM 618 CD PRO A 43 25.796 12.254 -3.590 1.00 0.00 C ATOM 0 HA PRO A 43 26.692 15.387 -3.590 1.00 0.00 H new ATOM 0 HB2 PRO A 43 28.823 13.613 -3.748 1.00 0.00 H new ATOM 0 HB3 PRO A 43 27.877 13.746 -2.279 1.00 0.00 H new ATOM 0 HG2 PRO A 43 27.673 11.702 -4.482 1.00 0.00 H new ATOM 0 HG3 PRO A 43 27.608 11.460 -2.748 1.00 0.00 H new ATOM 0 HD2 PRO A 43 25.347 11.525 -4.264 1.00 0.00 H new ATOM 0 HD3 PRO A 43 25.354 12.093 -2.607 1.00 0.00 H new ATOM 626 N SER A 44 26.588 14.220 -6.470 1.00 0.00 N ATOM 627 CA SER A 44 26.950 14.439 -7.866 1.00 0.00 C ATOM 628 C SER A 44 25.721 14.359 -8.766 1.00 0.00 C ATOM 629 O SER A 44 25.083 13.312 -8.872 1.00 0.00 O ATOM 630 CB SER A 44 27.991 13.411 -8.312 1.00 0.00 C ATOM 631 OG SER A 44 28.706 13.867 -9.447 1.00 0.00 O ATOM 0 H SER A 44 25.747 13.659 -6.336 1.00 0.00 H new ATOM 0 HA SER A 44 27.376 15.438 -7.952 1.00 0.00 H new ATOM 0 HB2 SER A 44 28.686 13.215 -7.495 1.00 0.00 H new ATOM 0 HB3 SER A 44 27.498 12.467 -8.544 1.00 0.00 H new ATOM 0 HG SER A 44 29.366 13.192 -9.711 1.00 0.00 H new ATOM 637 N SER A 45 25.394 15.474 -9.412 1.00 0.00 N ATOM 638 CA SER A 45 24.239 15.532 -10.300 1.00 0.00 C ATOM 639 C SER A 45 24.161 14.282 -11.171 1.00 0.00 C ATOM 640 O SER A 45 25.113 13.939 -11.871 1.00 0.00 O ATOM 641 CB SER A 45 24.311 16.779 -11.183 1.00 0.00 C ATOM 642 OG SER A 45 23.041 17.090 -11.730 1.00 0.00 O ATOM 0 H SER A 45 25.913 16.349 -9.337 1.00 0.00 H new ATOM 0 HA SER A 45 23.340 15.582 -9.685 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.675 17.623 -10.597 1.00 0.00 H new ATOM 0 HB3 SER A 45 25.028 16.618 -11.988 1.00 0.00 H new ATOM 0 HG SER A 45 23.113 17.892 -12.289 1.00 0.00 H new ATOM 648 N GLY A 46 23.017 13.606 -11.123 1.00 0.00 N ATOM 649 CA GLY A 46 22.834 12.401 -11.912 1.00 0.00 C ATOM 650 C GLY A 46 21.377 12.138 -12.238 1.00 0.00 C ATOM 651 O GLY A 46 20.752 11.319 -11.566 1.00 0.00 O ATOM 0 H GLY A 46 22.214 13.871 -10.552 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.401 12.488 -12.839 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.241 11.549 -11.368 1.00 0.00 H new TER 655 GLY A 46 HETATM 656 ZN ZN A 181 6.804 0.162 -0.682 1.00 0.00 ZN