USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 301 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 33 HIS HE2 : A 33 HIS NE2 : A 201 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 153:sc= -0.215 (180deg=-1.13) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -6.02! C(o=-6.5!,f=-6!) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0359 USER MOD Single : A 25 GLN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -1.98 K(o=-2,f=-7.3!) USER MOD Single : A 30 GLN : amide:sc= -0.575 K(o=-0.58,f=-2.6!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.77 K(o=-1.8,f=-3.1!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 40:sc= 0.635 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.215 -15.438 3.512 1.00 0.00 N ATOM 2 CA GLY A 1 20.878 -15.792 3.074 1.00 0.00 C ATOM 3 C GLY A 1 20.716 -15.695 1.570 1.00 0.00 C ATOM 4 O GLY A 1 20.304 -14.659 1.049 1.00 0.00 O ATOM 0 H1 GLY A 1 22.274 -15.520 4.547 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.905 -16.080 3.073 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.425 -14.459 3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.651 -16.808 3.396 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.155 -15.135 3.557 1.00 0.00 H new ATOM 8 N SER A 2 21.041 -16.777 0.870 1.00 0.00 N ATOM 9 CA SER A 2 20.935 -16.808 -0.584 1.00 0.00 C ATOM 10 C SER A 2 19.499 -17.085 -1.017 1.00 0.00 C ATOM 11 O SER A 2 19.257 -17.861 -1.942 1.00 0.00 O ATOM 12 CB SER A 2 21.869 -17.872 -1.163 1.00 0.00 C ATOM 13 OG SER A 2 23.227 -17.501 -1.000 1.00 0.00 O ATOM 0 H SER A 2 21.380 -17.644 1.286 1.00 0.00 H new ATOM 0 HA SER A 2 21.230 -15.831 -0.966 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.688 -18.827 -0.670 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.652 -18.014 -2.222 1.00 0.00 H new ATOM 0 HG SER A 2 23.804 -18.198 -1.376 1.00 0.00 H new ATOM 19 N SER A 3 18.549 -16.446 -0.342 1.00 0.00 N ATOM 20 CA SER A 3 17.136 -16.626 -0.654 1.00 0.00 C ATOM 21 C SER A 3 16.681 -15.624 -1.711 1.00 0.00 C ATOM 22 O SER A 3 17.367 -14.641 -1.986 1.00 0.00 O ATOM 23 CB SER A 3 16.289 -16.470 0.611 1.00 0.00 C ATOM 24 OG SER A 3 15.009 -17.054 0.442 1.00 0.00 O ATOM 0 H SER A 3 18.732 -15.799 0.425 1.00 0.00 H new ATOM 0 HA SER A 3 17.002 -17.632 -1.051 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.798 -16.939 1.453 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.181 -15.413 0.852 1.00 0.00 H new ATOM 0 HG SER A 3 14.488 -16.943 1.264 1.00 0.00 H new ATOM 30 N GLY A 4 15.517 -15.883 -2.300 1.00 0.00 N ATOM 31 CA GLY A 4 14.990 -14.996 -3.320 1.00 0.00 C ATOM 32 C GLY A 4 14.009 -13.985 -2.759 1.00 0.00 C ATOM 33 O GLY A 4 14.260 -13.380 -1.717 1.00 0.00 O ATOM 0 H GLY A 4 14.931 -16.690 -2.089 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.815 -14.469 -3.801 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.496 -15.587 -4.091 1.00 0.00 H new ATOM 37 N SER A 5 12.890 -13.800 -3.452 1.00 0.00 N ATOM 38 CA SER A 5 11.871 -12.851 -3.020 1.00 0.00 C ATOM 39 C SER A 5 10.472 -13.408 -3.264 1.00 0.00 C ATOM 40 O SER A 5 10.271 -14.249 -4.140 1.00 0.00 O ATOM 41 CB SER A 5 12.039 -11.520 -3.755 1.00 0.00 C ATOM 42 OG SER A 5 11.996 -11.705 -5.160 1.00 0.00 O ATOM 0 H SER A 5 12.666 -14.295 -4.315 1.00 0.00 H new ATOM 0 HA SER A 5 11.995 -12.684 -1.950 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.251 -10.831 -3.451 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.988 -11.063 -3.474 1.00 0.00 H new ATOM 0 HG SER A 5 12.104 -10.840 -5.607 1.00 0.00 H new ATOM 48 N SER A 6 9.508 -12.931 -2.483 1.00 0.00 N ATOM 49 CA SER A 6 8.127 -13.383 -2.610 1.00 0.00 C ATOM 50 C SER A 6 7.226 -12.248 -3.089 1.00 0.00 C ATOM 51 O SER A 6 7.465 -11.081 -2.784 1.00 0.00 O ATOM 52 CB SER A 6 7.619 -13.923 -1.272 1.00 0.00 C ATOM 53 OG SER A 6 6.240 -14.241 -1.341 1.00 0.00 O ATOM 0 H SER A 6 9.658 -12.232 -1.756 1.00 0.00 H new ATOM 0 HA SER A 6 8.099 -14.183 -3.350 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.187 -14.811 -0.996 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.786 -13.182 -0.490 1.00 0.00 H new ATOM 0 HG SER A 6 5.940 -14.586 -0.474 1.00 0.00 H new ATOM 59 N GLY A 7 6.188 -12.602 -3.841 1.00 0.00 N ATOM 60 CA GLY A 7 5.267 -11.603 -4.350 1.00 0.00 C ATOM 61 C GLY A 7 4.649 -12.006 -5.675 1.00 0.00 C ATOM 62 O GLY A 7 5.326 -12.021 -6.702 1.00 0.00 O ATOM 0 H GLY A 7 5.969 -13.562 -4.106 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.476 -11.437 -3.619 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.793 -10.656 -4.471 1.00 0.00 H new ATOM 66 N GLU A 8 3.362 -12.335 -5.650 1.00 0.00 N ATOM 67 CA GLU A 8 2.654 -12.742 -6.858 1.00 0.00 C ATOM 68 C GLU A 8 1.818 -11.593 -7.413 1.00 0.00 C ATOM 69 O GLU A 8 0.648 -11.436 -7.063 1.00 0.00 O ATOM 70 CB GLU A 8 1.757 -13.947 -6.569 1.00 0.00 C ATOM 71 CG GLU A 8 1.258 -14.649 -7.821 1.00 0.00 C ATOM 72 CD GLU A 8 0.668 -16.015 -7.528 1.00 0.00 C ATOM 73 OE1 GLU A 8 -0.467 -16.073 -7.011 1.00 0.00 O ATOM 74 OE2 GLU A 8 1.343 -17.026 -7.817 1.00 0.00 O ATOM 0 H GLU A 8 2.788 -12.328 -4.807 1.00 0.00 H new ATOM 0 HA GLU A 8 3.396 -13.022 -7.606 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.308 -14.661 -5.958 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.900 -13.619 -5.981 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.504 -14.028 -8.305 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.083 -14.757 -8.526 1.00 0.00 H new ATOM 81 N LYS A 9 2.427 -10.790 -8.279 1.00 0.00 N ATOM 82 CA LYS A 9 1.740 -9.655 -8.884 1.00 0.00 C ATOM 83 C LYS A 9 0.799 -8.992 -7.883 1.00 0.00 C ATOM 84 O LYS A 9 -0.218 -8.410 -8.263 1.00 0.00 O ATOM 85 CB LYS A 9 0.955 -10.105 -10.118 1.00 0.00 C ATOM 86 CG LYS A 9 -0.006 -11.249 -9.843 1.00 0.00 C ATOM 87 CD LYS A 9 -1.052 -11.375 -10.938 1.00 0.00 C ATOM 88 CE LYS A 9 -2.283 -10.536 -10.631 1.00 0.00 C ATOM 89 NZ LYS A 9 -2.111 -9.121 -11.060 1.00 0.00 N ATOM 0 H LYS A 9 3.396 -10.904 -8.578 1.00 0.00 H new ATOM 0 HA LYS A 9 2.492 -8.927 -9.186 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.394 -9.257 -10.511 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.657 -10.410 -10.894 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.552 -12.182 -9.762 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.499 -11.088 -8.884 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.624 -11.060 -11.890 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.341 -12.420 -11.048 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.150 -10.965 -11.134 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.487 -10.569 -9.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.041 -8.706 -11.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.654 -8.580 -10.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.518 -9.087 -11.913 1.00 0.00 H new ATOM 103 N LEU A 10 1.144 -9.083 -6.604 1.00 0.00 N ATOM 104 CA LEU A 10 0.330 -8.490 -5.548 1.00 0.00 C ATOM 105 C LEU A 10 0.251 -6.975 -5.706 1.00 0.00 C ATOM 106 O LEU A 10 1.016 -6.379 -6.465 1.00 0.00 O ATOM 107 CB LEU A 10 0.907 -8.842 -4.175 1.00 0.00 C ATOM 108 CG LEU A 10 0.569 -10.234 -3.641 1.00 0.00 C ATOM 109 CD1 LEU A 10 1.566 -10.653 -2.573 1.00 0.00 C ATOM 110 CD2 LEU A 10 -0.850 -10.265 -3.091 1.00 0.00 C ATOM 0 H LEU A 10 1.982 -9.561 -6.272 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.678 -8.897 -5.628 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.992 -8.747 -4.224 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.555 -8.103 -3.455 1.00 0.00 H new ATOM 0 HG LEU A 10 0.633 -10.943 -4.466 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.309 -11.646 -2.205 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.569 -10.672 -2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.536 -9.941 -1.748 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.073 -11.264 -2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.941 -9.543 -2.279 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.553 -10.010 -3.884 1.00 0.00 H new ATOM 122 N HIS A 11 -0.677 -6.358 -4.983 1.00 0.00 N ATOM 123 CA HIS A 11 -0.854 -4.911 -5.042 1.00 0.00 C ATOM 124 C HIS A 11 -0.003 -4.216 -3.983 1.00 0.00 C ATOM 125 O HIS A 11 -0.060 -4.562 -2.803 1.00 0.00 O ATOM 126 CB HIS A 11 -2.327 -4.548 -4.848 1.00 0.00 C ATOM 127 CG HIS A 11 -3.143 -4.667 -6.098 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.288 -3.636 -7.002 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.858 -5.704 -6.593 1.00 0.00 C ATOM 130 CE1 HIS A 11 -4.059 -4.033 -7.999 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.418 -5.285 -7.775 1.00 0.00 N ATOM 0 H HIS A 11 -1.318 -6.836 -4.350 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.530 -4.570 -6.025 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.754 -5.195 -4.082 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.395 -3.526 -4.476 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.968 -6.679 -6.142 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.347 -3.436 -8.852 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.014 -5.848 -8.381 1.00 0.00 H new ATOM 139 N GLU A 12 0.785 -3.237 -4.413 1.00 0.00 N ATOM 140 CA GLU A 12 1.649 -2.496 -3.502 1.00 0.00 C ATOM 141 C GLU A 12 1.397 -0.995 -3.613 1.00 0.00 C ATOM 142 O GLU A 12 0.724 -0.533 -4.535 1.00 0.00 O ATOM 143 CB GLU A 12 3.119 -2.800 -3.796 1.00 0.00 C ATOM 144 CG GLU A 12 3.673 -2.033 -4.986 1.00 0.00 C ATOM 145 CD GLU A 12 5.047 -2.520 -5.405 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.189 -3.729 -5.682 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.979 -1.690 -5.457 1.00 0.00 O ATOM 0 H GLU A 12 0.843 -2.938 -5.387 1.00 0.00 H new ATOM 0 HA GLU A 12 1.417 -2.812 -2.485 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.714 -2.564 -2.914 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.231 -3.869 -3.979 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.986 -2.128 -5.827 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.727 -0.973 -4.737 1.00 0.00 H new ATOM 154 N CYS A 13 1.941 -0.238 -2.666 1.00 0.00 N ATOM 155 CA CYS A 13 1.775 1.211 -2.654 1.00 0.00 C ATOM 156 C CYS A 13 2.731 1.875 -3.641 1.00 0.00 C ATOM 157 O CYS A 13 3.587 1.216 -4.232 1.00 0.00 O ATOM 158 CB CYS A 13 2.014 1.761 -1.247 1.00 0.00 C ATOM 159 SG CYS A 13 1.199 3.359 -0.926 1.00 0.00 S ATOM 0 H CYS A 13 2.501 -0.604 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 13 0.753 1.438 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.660 1.032 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.087 1.874 -1.090 1.00 0.00 H new ATOM 164 N SER A 14 2.579 3.184 -3.813 1.00 0.00 N ATOM 165 CA SER A 14 3.426 3.938 -4.731 1.00 0.00 C ATOM 166 C SER A 14 4.343 4.888 -3.967 1.00 0.00 C ATOM 167 O SER A 14 5.430 5.227 -4.433 1.00 0.00 O ATOM 168 CB SER A 14 2.566 4.727 -5.720 1.00 0.00 C ATOM 169 OG SER A 14 3.238 4.897 -6.957 1.00 0.00 O ATOM 0 H SER A 14 1.878 3.745 -3.329 1.00 0.00 H new ATOM 0 HA SER A 14 4.044 3.229 -5.282 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.623 4.206 -5.883 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.322 5.702 -5.298 1.00 0.00 H new ATOM 0 HG SER A 14 2.667 5.403 -7.573 1.00 0.00 H new ATOM 175 N GLU A 15 3.895 5.314 -2.790 1.00 0.00 N ATOM 176 CA GLU A 15 4.675 6.226 -1.961 1.00 0.00 C ATOM 177 C GLU A 15 5.641 5.456 -1.065 1.00 0.00 C ATOM 178 O GLU A 15 6.830 5.769 -1.000 1.00 0.00 O ATOM 179 CB GLU A 15 3.748 7.092 -1.105 1.00 0.00 C ATOM 180 CG GLU A 15 3.143 8.264 -1.859 1.00 0.00 C ATOM 181 CD GLU A 15 4.161 9.340 -2.180 1.00 0.00 C ATOM 182 OE1 GLU A 15 4.804 9.850 -1.239 1.00 0.00 O ATOM 183 OE2 GLU A 15 4.316 9.672 -3.374 1.00 0.00 O ATOM 0 H GLU A 15 2.997 5.043 -2.389 1.00 0.00 H new ATOM 0 HA GLU A 15 5.255 6.870 -2.622 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.944 6.470 -0.712 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.306 7.471 -0.249 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.697 7.903 -2.786 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.338 8.697 -1.265 1.00 0.00 H new ATOM 190 N CYS A 16 5.121 4.447 -0.374 1.00 0.00 N ATOM 191 CA CYS A 16 5.935 3.631 0.519 1.00 0.00 C ATOM 192 C CYS A 16 6.278 2.292 -0.128 1.00 0.00 C ATOM 193 O CYS A 16 7.188 1.593 0.316 1.00 0.00 O ATOM 194 CB CYS A 16 5.201 3.399 1.841 1.00 0.00 C ATOM 195 SG CYS A 16 3.639 2.476 1.672 1.00 0.00 S ATOM 0 H CYS A 16 4.139 4.175 -0.415 1.00 0.00 H new ATOM 0 HA CYS A 16 6.864 4.167 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.859 2.857 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.992 4.364 2.303 1.00 0.00 H new ATOM 200 N ARG A 17 5.542 1.943 -1.178 1.00 0.00 N ATOM 201 CA ARG A 17 5.767 0.688 -1.885 1.00 0.00 C ATOM 202 C ARG A 17 5.563 -0.504 -0.955 1.00 0.00 C ATOM 203 O ARG A 17 6.386 -1.418 -0.910 1.00 0.00 O ATOM 204 CB ARG A 17 7.180 0.655 -2.472 1.00 0.00 C ATOM 205 CG ARG A 17 7.468 1.798 -3.431 1.00 0.00 C ATOM 206 CD ARG A 17 6.657 1.669 -4.711 1.00 0.00 C ATOM 207 NE ARG A 17 7.338 2.273 -5.853 1.00 0.00 N ATOM 208 CZ ARG A 17 6.867 2.234 -7.095 1.00 0.00 C ATOM 209 NH1 ARG A 17 5.719 1.622 -7.353 1.00 0.00 N ATOM 210 NH2 ARG A 17 7.544 2.808 -8.081 1.00 0.00 N ATOM 0 H ARG A 17 4.785 2.511 -1.558 1.00 0.00 H new ATOM 0 HA ARG A 17 5.042 0.622 -2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.903 0.685 -1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.326 -0.291 -2.993 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.238 2.747 -2.947 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.531 1.813 -3.672 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.469 0.615 -4.917 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.686 2.145 -4.575 1.00 0.00 H new ATOM 0 HE ARG A 17 8.224 2.751 -5.688 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.196 1.180 -6.597 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.359 1.593 -8.307 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.427 3.280 -7.886 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.181 2.777 -9.034 1.00 0.00 H new ATOM 224 N LYS A 18 4.460 -0.488 -0.214 1.00 0.00 N ATOM 225 CA LYS A 18 4.146 -1.567 0.714 1.00 0.00 C ATOM 226 C LYS A 18 3.169 -2.557 0.088 1.00 0.00 C ATOM 227 O LYS A 18 2.185 -2.163 -0.538 1.00 0.00 O ATOM 228 CB LYS A 18 3.554 -0.999 2.007 1.00 0.00 C ATOM 229 CG LYS A 18 3.752 -1.900 3.213 1.00 0.00 C ATOM 230 CD LYS A 18 2.788 -1.550 4.335 1.00 0.00 C ATOM 231 CE LYS A 18 3.006 -2.434 5.553 1.00 0.00 C ATOM 232 NZ LYS A 18 4.199 -2.012 6.339 1.00 0.00 N ATOM 0 H LYS A 18 3.768 0.261 -0.239 1.00 0.00 H new ATOM 0 HA LYS A 18 5.072 -2.094 0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.009 -0.029 2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.487 -0.827 1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.608 -2.940 2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.777 -1.809 3.572 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.918 -0.505 4.615 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.762 -1.661 3.983 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.122 -2.400 6.189 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.129 -3.469 5.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.313 -2.639 7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.047 -2.068 5.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.071 -1.033 6.666 1.00 0.00 H new ATOM 246 N THR A 19 3.447 -3.845 0.261 1.00 0.00 N ATOM 247 CA THR A 19 2.593 -4.892 -0.287 1.00 0.00 C ATOM 248 C THR A 19 1.415 -5.180 0.637 1.00 0.00 C ATOM 249 O THR A 19 1.543 -5.120 1.860 1.00 0.00 O ATOM 250 CB THR A 19 3.380 -6.195 -0.519 1.00 0.00 C ATOM 251 OG1 THR A 19 3.906 -6.677 0.722 1.00 0.00 O ATOM 252 CG2 THR A 19 4.516 -5.972 -1.506 1.00 0.00 C ATOM 0 H THR A 19 4.257 -4.189 0.777 1.00 0.00 H new ATOM 0 HA THR A 19 2.220 -4.527 -1.244 1.00 0.00 H new ATOM 0 HB THR A 19 2.698 -6.936 -0.936 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.404 -7.507 0.566 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.058 -6.906 -1.654 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.109 -5.633 -2.459 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.196 -5.216 -1.113 1.00 0.00 H new ATOM 260 N PHE A 20 0.268 -5.495 0.045 1.00 0.00 N ATOM 261 CA PHE A 20 -0.934 -5.794 0.816 1.00 0.00 C ATOM 262 C PHE A 20 -1.604 -7.066 0.307 1.00 0.00 C ATOM 263 O PHE A 20 -1.617 -7.337 -0.894 1.00 0.00 O ATOM 264 CB PHE A 20 -1.916 -4.622 0.743 1.00 0.00 C ATOM 265 CG PHE A 20 -1.366 -3.343 1.305 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.442 -2.597 0.591 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.771 -2.887 2.549 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.066 -1.419 1.105 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.267 -1.709 3.068 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.347 -0.975 2.346 1.00 0.00 C ATOM 0 H PHE A 20 0.145 -5.550 -0.966 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.641 -5.950 1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.199 -4.460 -0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.825 -4.886 1.284 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.115 -2.940 -0.379 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.488 -3.458 3.120 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.785 -0.847 0.537 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.593 -1.363 4.038 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.049 -0.055 2.751 1.00 0.00 H new ATOM 280 N SER A 21 -2.160 -7.845 1.230 1.00 0.00 N ATOM 281 CA SER A 21 -2.828 -9.092 0.877 1.00 0.00 C ATOM 282 C SER A 21 -4.116 -8.818 0.105 1.00 0.00 C ATOM 283 O SER A 21 -4.383 -9.444 -0.921 1.00 0.00 O ATOM 284 CB SER A 21 -3.138 -9.903 2.136 1.00 0.00 C ATOM 285 OG SER A 21 -3.511 -11.231 1.809 1.00 0.00 O ATOM 0 H SER A 21 -2.161 -7.634 2.228 1.00 0.00 H new ATOM 0 HA SER A 21 -2.157 -9.667 0.239 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.264 -9.917 2.787 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.943 -9.423 2.693 1.00 0.00 H new ATOM 0 HG SER A 21 -3.702 -11.729 2.631 1.00 0.00 H new ATOM 291 N PHE A 22 -4.910 -7.878 0.606 1.00 0.00 N ATOM 292 CA PHE A 22 -6.170 -7.521 -0.035 1.00 0.00 C ATOM 293 C PHE A 22 -6.098 -6.118 -0.633 1.00 0.00 C ATOM 294 O PHE A 22 -5.878 -5.138 0.080 1.00 0.00 O ATOM 295 CB PHE A 22 -7.319 -7.600 0.972 1.00 0.00 C ATOM 296 CG PHE A 22 -7.247 -8.801 1.871 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.407 -10.078 1.357 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.019 -8.653 3.229 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.342 -11.185 2.182 1.00 0.00 C ATOM 300 CE2 PHE A 22 -6.952 -9.757 4.059 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.113 -11.024 3.535 1.00 0.00 C ATOM 0 H PHE A 22 -4.703 -7.350 1.454 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.353 -8.231 -0.841 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.318 -6.698 1.584 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.265 -7.617 0.431 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.584 -10.210 0.300 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.892 -7.664 3.644 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.470 -12.175 1.769 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.774 -9.628 5.116 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.060 -11.888 4.181 1.00 0.00 H new ATOM 311 N HIS A 23 -6.285 -6.031 -1.946 1.00 0.00 N ATOM 312 CA HIS A 23 -6.242 -4.749 -2.641 1.00 0.00 C ATOM 313 C HIS A 23 -7.037 -3.692 -1.881 1.00 0.00 C ATOM 314 O HIS A 23 -6.592 -2.554 -1.731 1.00 0.00 O ATOM 315 CB HIS A 23 -6.791 -4.895 -4.060 1.00 0.00 C ATOM 316 CG HIS A 23 -7.368 -3.628 -4.612 1.00 0.00 C ATOM 317 ND1 HIS A 23 -6.996 -2.338 -4.442 1.00 0.00 N flip ATOM 318 CD2 HIS A 23 -8.464 -3.602 -5.449 1.00 0.00 C flip ATOM 319 CE1 HIS A 23 -7.864 -1.564 -5.172 1.00 0.00 C flip ATOM 320 NE2 HIS A 23 -8.740 -2.351 -5.771 1.00 0.00 N flip ATOM 0 H HIS A 23 -6.468 -6.832 -2.550 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.202 -4.427 -2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.991 -5.237 -4.717 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.560 -5.667 -4.066 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -9.011 -4.469 -5.788 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -7.835 -0.487 -5.245 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -9.500 -2.045 -6.379 1.00 0.00 H new ATOM 328 N SER A 24 -8.217 -4.076 -1.403 1.00 0.00 N ATOM 329 CA SER A 24 -9.077 -3.160 -0.663 1.00 0.00 C ATOM 330 C SER A 24 -8.291 -2.440 0.429 1.00 0.00 C ATOM 331 O SER A 24 -8.452 -1.237 0.633 1.00 0.00 O ATOM 332 CB SER A 24 -10.253 -3.918 -0.045 1.00 0.00 C ATOM 333 OG SER A 24 -9.812 -4.808 0.966 1.00 0.00 O ATOM 0 H SER A 24 -8.599 -5.015 -1.515 1.00 0.00 H new ATOM 0 HA SER A 24 -9.460 -2.416 -1.361 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.966 -3.209 0.376 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.778 -4.475 -0.821 1.00 0.00 H new ATOM 0 HG SER A 24 -10.583 -5.279 1.346 1.00 0.00 H new ATOM 339 N GLN A 25 -7.441 -3.186 1.127 1.00 0.00 N ATOM 340 CA GLN A 25 -6.630 -2.619 2.198 1.00 0.00 C ATOM 341 C GLN A 25 -5.665 -1.571 1.655 1.00 0.00 C ATOM 342 O GLN A 25 -5.684 -0.415 2.079 1.00 0.00 O ATOM 343 CB GLN A 25 -5.852 -3.724 2.916 1.00 0.00 C ATOM 344 CG GLN A 25 -6.611 -4.349 4.075 1.00 0.00 C ATOM 345 CD GLN A 25 -6.356 -3.638 5.390 1.00 0.00 C ATOM 346 OE1 GLN A 25 -6.917 -2.443 5.535 1.00 0.00 O flip ATOM 347 NE2 GLN A 25 -5.663 -4.157 6.265 1.00 0.00 N flip ATOM 0 H GLN A 25 -7.296 -4.183 0.970 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.299 -2.135 2.909 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.597 -4.503 2.197 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.913 -3.313 3.287 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.679 -4.330 3.857 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.323 -5.396 4.171 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.251 -5.077 6.111 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.500 -3.667 7.145 1.00 0.00 H new ATOM 356 N LEU A 26 -4.822 -1.982 0.714 1.00 0.00 N ATOM 357 CA LEU A 26 -3.848 -1.078 0.112 1.00 0.00 C ATOM 358 C LEU A 26 -4.455 0.302 -0.119 1.00 0.00 C ATOM 359 O LEU A 26 -4.021 1.290 0.473 1.00 0.00 O ATOM 360 CB LEU A 26 -3.340 -1.653 -1.212 1.00 0.00 C ATOM 361 CG LEU A 26 -2.664 -0.660 -2.159 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.443 -0.040 -1.499 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.278 -1.345 -3.462 1.00 0.00 C ATOM 0 H LEU A 26 -4.793 -2.935 0.351 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.010 -0.975 0.802 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.633 -2.452 -0.991 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.182 -2.108 -1.735 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.372 0.137 -2.386 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.975 0.664 -2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.746 0.486 -0.594 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.731 -0.824 -1.242 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.798 -0.624 -4.124 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.587 -2.161 -3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.172 -1.741 -3.944 1.00 0.00 H new ATOM 375 N VAL A 27 -5.464 0.361 -0.982 1.00 0.00 N ATOM 376 CA VAL A 27 -6.135 1.619 -1.289 1.00 0.00 C ATOM 377 C VAL A 27 -6.364 2.442 -0.026 1.00 0.00 C ATOM 378 O VAL A 27 -6.112 3.647 -0.004 1.00 0.00 O ATOM 379 CB VAL A 27 -7.487 1.379 -1.985 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.075 2.693 -2.479 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.328 0.393 -3.132 1.00 0.00 C ATOM 0 H VAL A 27 -5.835 -0.448 -1.481 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.481 2.170 -1.964 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.178 0.949 -1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.030 2.503 -2.968 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.227 3.364 -1.634 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.389 3.154 -3.190 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.294 0.235 -3.613 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.621 0.792 -3.860 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.955 -0.556 -2.747 1.00 0.00 H new ATOM 391 N ILE A 28 -6.843 1.783 1.023 1.00 0.00 N ATOM 392 CA ILE A 28 -7.105 2.453 2.291 1.00 0.00 C ATOM 393 C ILE A 28 -5.822 3.020 2.889 1.00 0.00 C ATOM 394 O ILE A 28 -5.818 4.114 3.455 1.00 0.00 O ATOM 395 CB ILE A 28 -7.755 1.498 3.309 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.030 0.885 2.725 1.00 0.00 C ATOM 397 CG2 ILE A 28 -8.060 2.233 4.606 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.456 -0.393 3.413 1.00 0.00 C ATOM 0 H ILE A 28 -7.058 0.786 1.020 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.796 3.269 2.079 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.054 0.692 3.527 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.838 1.613 2.795 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.874 0.683 1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.519 1.544 5.315 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.135 2.625 5.028 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.745 3.057 4.405 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.366 -0.771 2.947 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.665 -1.137 3.320 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.644 -0.193 4.468 1.00 0.00 H new ATOM 410 N HIS A 29 -4.733 2.269 2.759 1.00 0.00 N ATOM 411 CA HIS A 29 -3.442 2.697 3.284 1.00 0.00 C ATOM 412 C HIS A 29 -2.967 3.969 2.588 1.00 0.00 C ATOM 413 O HIS A 29 -2.670 4.969 3.241 1.00 0.00 O ATOM 414 CB HIS A 29 -2.403 1.588 3.109 1.00 0.00 C ATOM 415 CG HIS A 29 -0.990 2.066 3.238 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.291 2.037 4.427 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.143 2.584 2.319 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.923 2.519 4.233 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.039 2.858 2.962 1.00 0.00 N ATOM 0 H HIS A 29 -4.719 1.361 2.295 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.562 2.908 4.347 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.584 0.811 3.852 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.535 1.129 2.129 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.357 2.751 1.274 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.691 2.619 4.986 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.871 3.258 2.528 1.00 0.00 H new ATOM 427 N GLN A 30 -2.897 3.922 1.262 1.00 0.00 N ATOM 428 CA GLN A 30 -2.457 5.070 0.479 1.00 0.00 C ATOM 429 C GLN A 30 -3.002 6.369 1.064 1.00 0.00 C ATOM 430 O GLN A 30 -2.413 7.436 0.888 1.00 0.00 O ATOM 431 CB GLN A 30 -2.906 4.925 -0.976 1.00 0.00 C ATOM 432 CG GLN A 30 -2.293 3.728 -1.685 1.00 0.00 C ATOM 433 CD GLN A 30 -2.838 3.537 -3.086 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.048 3.422 -3.283 1.00 0.00 O ATOM 435 NE2 GLN A 30 -1.947 3.503 -4.070 1.00 0.00 N ATOM 0 H GLN A 30 -3.139 3.101 0.707 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.368 5.105 0.514 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.992 4.837 -1.005 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.645 5.832 -1.520 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.211 3.855 -1.734 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.482 2.828 -1.100 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.953 3.602 -3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.256 3.378 -5.034 1.00 0.00 H new ATOM 444 N ARG A 31 -4.130 6.271 1.760 1.00 0.00 N ATOM 445 CA ARG A 31 -4.755 7.439 2.370 1.00 0.00 C ATOM 446 C ARG A 31 -3.806 8.109 3.359 1.00 0.00 C ATOM 447 O ARG A 31 -3.487 9.291 3.224 1.00 0.00 O ATOM 448 CB ARG A 31 -6.049 7.038 3.080 1.00 0.00 C ATOM 449 CG ARG A 31 -7.080 6.406 2.158 1.00 0.00 C ATOM 450 CD ARG A 31 -8.382 6.123 2.890 1.00 0.00 C ATOM 451 NE ARG A 31 -9.301 7.257 2.831 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.399 7.353 3.572 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.714 6.386 4.423 1.00 0.00 N ATOM 454 NH2 ARG A 31 -11.185 8.416 3.462 1.00 0.00 N ATOM 0 H ARG A 31 -4.630 5.395 1.916 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.988 8.151 1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.812 6.337 3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.485 7.921 3.548 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.272 7.070 1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.683 5.478 1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.860 5.246 2.454 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.168 5.884 3.932 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.088 8.017 2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.113 5.567 4.509 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.558 6.462 4.991 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.946 9.161 2.808 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.028 8.488 4.032 1.00 0.00 H new ATOM 468 N ILE A 32 -3.359 7.348 4.351 1.00 0.00 N ATOM 469 CA ILE A 32 -2.447 7.868 5.362 1.00 0.00 C ATOM 470 C ILE A 32 -1.491 8.894 4.763 1.00 0.00 C ATOM 471 O ILE A 32 -1.100 9.855 5.427 1.00 0.00 O ATOM 472 CB ILE A 32 -1.627 6.740 6.015 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.488 6.306 5.090 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.525 5.557 6.348 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.429 5.273 5.705 1.00 0.00 C ATOM 0 H ILE A 32 -3.614 6.368 4.477 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.061 8.347 6.124 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.194 7.116 6.942 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.911 5.903 4.170 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.099 7.182 4.813 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.931 4.768 6.809 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.305 5.875 7.040 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.983 5.179 5.434 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.212 5.012 4.993 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.881 5.680 6.609 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.145 4.381 5.956 1.00 0.00 H new ATOM 487 N HIS A 33 -1.120 8.686 3.504 1.00 0.00 N ATOM 488 CA HIS A 33 -0.212 9.595 2.814 1.00 0.00 C ATOM 489 C HIS A 33 -0.907 10.912 2.486 1.00 0.00 C ATOM 490 O HIS A 33 -0.581 11.957 3.051 1.00 0.00 O ATOM 491 CB HIS A 33 0.313 8.948 1.532 1.00 0.00 C ATOM 492 CG HIS A 33 1.271 7.823 1.776 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.497 7.997 2.383 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.176 6.503 1.495 1.00 0.00 C ATOM 495 CE1 HIS A 33 3.116 6.832 2.462 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.335 5.909 1.930 1.00 0.00 N ATOM 0 H HIS A 33 -1.434 7.896 2.941 1.00 0.00 H new ATOM 0 HA HIS A 33 0.628 9.804 3.477 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.531 8.576 0.951 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.806 9.709 0.927 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.868 8.886 2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.343 6.008 1.017 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.094 6.663 2.889 1.00 0.00 H new ATOM 504 N THR A 34 -1.867 10.857 1.567 1.00 0.00 N ATOM 505 CA THR A 34 -2.607 12.046 1.163 1.00 0.00 C ATOM 506 C THR A 34 -3.232 12.741 2.367 1.00 0.00 C ATOM 507 O THR A 34 -3.095 13.952 2.537 1.00 0.00 O ATOM 508 CB THR A 34 -3.715 11.700 0.151 1.00 0.00 C ATOM 509 OG1 THR A 34 -4.527 12.853 -0.100 1.00 0.00 O ATOM 510 CG2 THR A 34 -4.585 10.564 0.668 1.00 0.00 C ATOM 0 H THR A 34 -2.150 10.002 1.089 1.00 0.00 H new ATOM 0 HA THR A 34 -1.891 12.719 0.691 1.00 0.00 H new ATOM 0 HB THR A 34 -3.241 11.380 -0.777 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.228 12.625 -0.746 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.360 10.337 -0.064 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.969 9.679 0.830 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.049 10.860 1.609 1.00 0.00 H new ATOM 518 N GLY A 35 -3.918 11.966 3.201 1.00 0.00 N ATOM 519 CA GLY A 35 -4.554 12.526 4.380 1.00 0.00 C ATOM 520 C GLY A 35 -3.625 13.429 5.166 1.00 0.00 C ATOM 521 O GLY A 35 -2.428 13.161 5.267 1.00 0.00 O ATOM 0 H GLY A 35 -4.045 10.961 3.082 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.436 13.091 4.079 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.898 11.716 5.023 1.00 0.00 H new ATOM 525 N GLU A 36 -4.177 14.503 5.722 1.00 0.00 N ATOM 526 CA GLU A 36 -3.387 15.450 6.500 1.00 0.00 C ATOM 527 C GLU A 36 -2.383 14.721 7.388 1.00 0.00 C ATOM 528 O GLU A 36 -2.754 13.862 8.187 1.00 0.00 O ATOM 529 CB GLU A 36 -4.302 16.326 7.359 1.00 0.00 C ATOM 530 CG GLU A 36 -3.628 17.585 7.877 1.00 0.00 C ATOM 531 CD GLU A 36 -3.484 18.652 6.809 1.00 0.00 C ATOM 532 OE1 GLU A 36 -4.437 18.840 6.025 1.00 0.00 O ATOM 533 OE2 GLU A 36 -2.417 19.300 6.758 1.00 0.00 O ATOM 0 H GLU A 36 -5.167 14.739 5.648 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.837 16.083 5.804 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.177 16.607 6.773 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.661 15.741 8.206 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.206 17.986 8.710 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.642 17.331 8.266 1.00 0.00 H new ATOM 540 N ASN A 37 -1.109 15.070 7.242 1.00 0.00 N ATOM 541 CA ASN A 37 -0.051 14.449 8.029 1.00 0.00 C ATOM 542 C ASN A 37 0.712 15.494 8.837 1.00 0.00 C ATOM 543 O ASN A 37 0.911 16.628 8.401 1.00 0.00 O ATOM 544 CB ASN A 37 0.915 13.690 7.115 1.00 0.00 C ATOM 545 CG ASN A 37 0.298 12.429 6.543 1.00 0.00 C ATOM 546 OD1 ASN A 37 -0.048 12.374 5.363 1.00 0.00 O ATOM 547 ND2 ASN A 37 0.158 11.407 7.379 1.00 0.00 N ATOM 0 H ASN A 37 -0.785 15.780 6.585 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.514 13.746 8.722 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.226 14.342 6.299 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.813 13.430 7.676 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.250 10.532 7.051 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.459 11.497 8.349 1.00 0.00 H new ATOM 554 N PRO A 38 1.149 15.105 10.044 1.00 0.00 N ATOM 555 CA PRO A 38 1.898 15.993 10.939 1.00 0.00 C ATOM 556 C PRO A 38 3.299 16.293 10.419 1.00 0.00 C ATOM 557 O PRO A 38 3.984 15.408 9.905 1.00 0.00 O ATOM 558 CB PRO A 38 1.970 15.201 12.246 1.00 0.00 C ATOM 559 CG PRO A 38 1.849 13.775 11.832 1.00 0.00 C ATOM 560 CD PRO A 38 0.947 13.769 10.628 1.00 0.00 C ATOM 0 HA PRO A 38 1.419 16.967 11.041 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.909 15.383 12.768 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.167 15.485 12.926 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.825 13.354 11.591 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.431 13.169 12.636 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.217 12.979 9.927 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.094 13.605 10.907 1.00 0.00 H new ATOM 568 N SER A 39 3.721 17.546 10.555 1.00 0.00 N ATOM 569 CA SER A 39 5.041 17.963 10.096 1.00 0.00 C ATOM 570 C SER A 39 6.106 17.644 11.141 1.00 0.00 C ATOM 571 O SER A 39 5.943 17.949 12.322 1.00 0.00 O ATOM 572 CB SER A 39 5.047 19.461 9.785 1.00 0.00 C ATOM 573 OG SER A 39 4.635 20.216 10.912 1.00 0.00 O ATOM 0 H SER A 39 3.168 18.290 10.979 1.00 0.00 H new ATOM 0 HA SER A 39 5.273 17.410 9.186 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.048 19.769 9.483 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.383 19.664 8.944 1.00 0.00 H new ATOM 0 HG SER A 39 4.649 21.170 10.689 1.00 0.00 H new ATOM 579 N GLY A 40 7.197 17.028 10.696 1.00 0.00 N ATOM 580 CA GLY A 40 8.273 16.677 11.605 1.00 0.00 C ATOM 581 C GLY A 40 9.337 15.826 10.942 1.00 0.00 C ATOM 582 O GLY A 40 9.339 14.599 11.054 1.00 0.00 O ATOM 0 H GLY A 40 7.355 16.766 9.723 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.730 17.588 11.992 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.862 16.139 12.459 1.00 0.00 H new ATOM 586 N PRO A 41 10.267 16.480 10.231 1.00 0.00 N ATOM 587 CA PRO A 41 11.358 15.794 9.533 1.00 0.00 C ATOM 588 C PRO A 41 12.376 15.194 10.496 1.00 0.00 C ATOM 589 O PRO A 41 12.414 15.548 11.674 1.00 0.00 O ATOM 590 CB PRO A 41 12.001 16.906 8.700 1.00 0.00 C ATOM 591 CG PRO A 41 11.676 18.163 9.431 1.00 0.00 C ATOM 592 CD PRO A 41 10.326 17.941 10.056 1.00 0.00 C ATOM 0 HA PRO A 41 10.997 14.953 8.941 1.00 0.00 H new ATOM 0 HB2 PRO A 41 13.078 16.765 8.615 1.00 0.00 H new ATOM 0 HB3 PRO A 41 11.601 16.923 7.686 1.00 0.00 H new ATOM 0 HG2 PRO A 41 12.427 18.378 10.191 1.00 0.00 H new ATOM 0 HG3 PRO A 41 11.656 19.015 8.752 1.00 0.00 H new ATOM 0 HD2 PRO A 41 10.233 18.464 11.008 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.522 18.302 9.414 1.00 0.00 H new ATOM 600 N SER A 42 13.200 14.284 9.987 1.00 0.00 N ATOM 601 CA SER A 42 14.217 13.631 10.804 1.00 0.00 C ATOM 602 C SER A 42 15.126 12.757 9.944 1.00 0.00 C ATOM 603 O SER A 42 14.706 12.231 8.914 1.00 0.00 O ATOM 604 CB SER A 42 13.559 12.784 11.895 1.00 0.00 C ATOM 605 OG SER A 42 14.530 12.238 12.771 1.00 0.00 O ATOM 0 H SER A 42 13.184 13.982 9.013 1.00 0.00 H new ATOM 0 HA SER A 42 14.824 14.406 11.272 1.00 0.00 H new ATOM 0 HB2 SER A 42 12.857 13.396 12.461 1.00 0.00 H new ATOM 0 HB3 SER A 42 12.984 11.979 11.438 1.00 0.00 H new ATOM 0 HG SER A 42 14.084 11.702 13.460 1.00 0.00 H new ATOM 611 N SER A 43 16.374 12.608 10.377 1.00 0.00 N ATOM 612 CA SER A 43 17.344 11.802 9.646 1.00 0.00 C ATOM 613 C SER A 43 17.817 10.622 10.491 1.00 0.00 C ATOM 614 O SER A 43 18.587 10.790 11.436 1.00 0.00 O ATOM 615 CB SER A 43 18.542 12.658 9.231 1.00 0.00 C ATOM 616 OG SER A 43 19.147 13.269 10.358 1.00 0.00 O ATOM 0 H SER A 43 16.737 13.035 11.230 1.00 0.00 H new ATOM 0 HA SER A 43 16.856 11.415 8.752 1.00 0.00 H new ATOM 0 HB2 SER A 43 19.274 12.038 8.713 1.00 0.00 H new ATOM 0 HB3 SER A 43 18.219 13.425 8.527 1.00 0.00 H new ATOM 0 HG SER A 43 19.160 12.636 11.106 1.00 0.00 H new ATOM 622 N GLY A 44 17.349 9.428 10.143 1.00 0.00 N ATOM 623 CA GLY A 44 17.733 8.237 10.879 1.00 0.00 C ATOM 624 C GLY A 44 16.537 7.439 11.356 1.00 0.00 C ATOM 625 O GLY A 44 16.040 7.701 12.451 1.00 0.00 O ATOM 0 H GLY A 44 16.711 9.263 9.365 1.00 0.00 H new ATOM 0 HA2 GLY A 44 18.356 7.607 10.245 1.00 0.00 H new ATOM 0 HA3 GLY A 44 18.340 8.524 11.738 1.00 0.00 H new TER 629 GLY A 44 HETATM 630 ZN ZN A 201 2.122 4.100 1.017 1.00 0.00 ZN