USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 314 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0543 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0905 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 8 THR OG1 : rot 180:sc= -0.225 USER MOD Single : A 12 HIS : no HD1:sc= -0.726 K(o=-0.73,f=-1.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -145:sc= 1.12 (180deg=-0.0643) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.207 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -130:sc=-0.00773 (180deg=-0.343) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0.08) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 4.457 -25.664 -16.759 1.00 0.00 N ATOM 2 CA GLY A 1 5.251 -24.456 -16.632 1.00 0.00 C ATOM 3 C GLY A 1 4.586 -23.413 -15.756 1.00 0.00 C ATOM 4 O GLY A 1 3.714 -23.736 -14.949 1.00 0.00 O ATOM 0 H1 GLY A 1 5.038 -26.489 -16.508 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.638 -25.610 -16.120 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.125 -25.760 -17.740 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.226 -24.708 -16.215 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.427 -24.035 -17.622 1.00 0.00 H new ATOM 8 N SER A 2 4.998 -22.160 -15.914 1.00 0.00 N ATOM 9 CA SER A 2 4.440 -21.067 -15.126 1.00 0.00 C ATOM 10 C SER A 2 2.919 -21.035 -15.243 1.00 0.00 C ATOM 11 O SER A 2 2.338 -21.688 -16.110 1.00 0.00 O ATOM 12 CB SER A 2 5.025 -19.729 -15.584 1.00 0.00 C ATOM 13 OG SER A 2 4.606 -18.673 -14.737 1.00 0.00 O ATOM 0 H SER A 2 5.716 -21.876 -16.580 1.00 0.00 H new ATOM 0 HA SER A 2 4.704 -21.233 -14.082 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.113 -19.787 -15.588 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.713 -19.524 -16.608 1.00 0.00 H new ATOM 0 HG SER A 2 4.994 -17.829 -15.050 1.00 0.00 H new ATOM 19 N SER A 3 2.280 -20.271 -14.363 1.00 0.00 N ATOM 20 CA SER A 3 0.826 -20.156 -14.363 1.00 0.00 C ATOM 21 C SER A 3 0.392 -18.751 -14.768 1.00 0.00 C ATOM 22 O SER A 3 -0.505 -18.579 -15.593 1.00 0.00 O ATOM 23 CB SER A 3 0.266 -20.497 -12.981 1.00 0.00 C ATOM 24 OG SER A 3 0.469 -21.864 -12.671 1.00 0.00 O ATOM 0 H SER A 3 2.746 -19.722 -13.641 1.00 0.00 H new ATOM 0 HA SER A 3 0.430 -20.864 -15.092 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.747 -19.875 -12.227 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.799 -20.268 -12.950 1.00 0.00 H new ATOM 0 HG SER A 3 0.104 -22.056 -11.782 1.00 0.00 H new ATOM 30 N GLY A 4 1.037 -17.747 -14.181 1.00 0.00 N ATOM 31 CA GLY A 4 0.704 -16.369 -14.492 1.00 0.00 C ATOM 32 C GLY A 4 0.600 -15.503 -13.252 1.00 0.00 C ATOM 33 O GLY A 4 1.544 -15.416 -12.466 1.00 0.00 O ATOM 0 H GLY A 4 1.784 -17.863 -13.496 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.463 -15.956 -15.157 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.243 -16.340 -15.032 1.00 0.00 H new ATOM 37 N SER A 5 -0.549 -14.860 -13.076 1.00 0.00 N ATOM 38 CA SER A 5 -0.771 -13.992 -11.925 1.00 0.00 C ATOM 39 C SER A 5 -0.476 -14.730 -10.623 1.00 0.00 C ATOM 40 O SER A 5 -0.673 -15.941 -10.525 1.00 0.00 O ATOM 41 CB SER A 5 -2.212 -13.478 -11.918 1.00 0.00 C ATOM 42 OG SER A 5 -2.535 -12.883 -10.673 1.00 0.00 O ATOM 0 H SER A 5 -1.341 -14.923 -13.715 1.00 0.00 H new ATOM 0 HA SER A 5 -0.091 -13.144 -12.004 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.346 -12.750 -12.718 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.896 -14.302 -12.119 1.00 0.00 H new ATOM 0 HG SER A 5 -3.460 -12.561 -10.695 1.00 0.00 H new ATOM 48 N SER A 6 -0.003 -13.991 -9.625 1.00 0.00 N ATOM 49 CA SER A 6 0.324 -14.574 -8.329 1.00 0.00 C ATOM 50 C SER A 6 -0.263 -13.740 -7.194 1.00 0.00 C ATOM 51 O SER A 6 0.259 -12.679 -6.855 1.00 0.00 O ATOM 52 CB SER A 6 1.841 -14.686 -8.164 1.00 0.00 C ATOM 53 OG SER A 6 2.175 -15.327 -6.945 1.00 0.00 O ATOM 0 H SER A 6 0.163 -12.987 -9.689 1.00 0.00 H new ATOM 0 HA SER A 6 -0.113 -15.572 -8.287 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.261 -15.246 -9.000 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.287 -13.692 -8.190 1.00 0.00 H new ATOM 0 HG SER A 6 3.150 -15.388 -6.864 1.00 0.00 H new ATOM 59 N GLY A 7 -1.353 -14.229 -6.611 1.00 0.00 N ATOM 60 CA GLY A 7 -1.993 -13.517 -5.520 1.00 0.00 C ATOM 61 C GLY A 7 -3.471 -13.834 -5.410 1.00 0.00 C ATOM 62 O GLY A 7 -4.110 -14.208 -6.394 1.00 0.00 O ATOM 0 H GLY A 7 -1.804 -15.105 -6.874 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.499 -13.774 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.864 -12.444 -5.665 1.00 0.00 H new ATOM 66 N THR A 8 -4.019 -13.686 -4.207 1.00 0.00 N ATOM 67 CA THR A 8 -5.430 -13.961 -3.971 1.00 0.00 C ATOM 68 C THR A 8 -6.274 -12.705 -4.156 1.00 0.00 C ATOM 69 O THR A 8 -7.243 -12.702 -4.914 1.00 0.00 O ATOM 70 CB THR A 8 -5.664 -14.519 -2.554 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.250 -13.560 -1.575 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.900 -15.819 -2.352 1.00 0.00 C ATOM 0 H THR A 8 -3.506 -13.377 -3.381 1.00 0.00 H new ATOM 0 HA THR A 8 -5.733 -14.710 -4.703 1.00 0.00 H new ATOM 0 HB THR A 8 -6.729 -14.719 -2.438 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.404 -13.922 -0.677 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.080 -16.194 -1.345 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.238 -16.557 -3.080 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.833 -15.639 -2.487 1.00 0.00 H new ATOM 80 N GLY A 9 -5.899 -11.638 -3.457 1.00 0.00 N ATOM 81 CA GLY A 9 -6.632 -10.389 -3.559 1.00 0.00 C ATOM 82 C GLY A 9 -6.903 -9.764 -2.205 1.00 0.00 C ATOM 83 O GLY A 9 -7.994 -9.909 -1.655 1.00 0.00 O ATOM 0 H GLY A 9 -5.101 -11.616 -2.822 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.066 -9.688 -4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.578 -10.567 -4.069 1.00 0.00 H new ATOM 87 N GLU A 10 -5.907 -9.067 -1.667 1.00 0.00 N ATOM 88 CA GLU A 10 -6.043 -8.420 -0.367 1.00 0.00 C ATOM 89 C GLU A 10 -7.301 -7.558 -0.318 1.00 0.00 C ATOM 90 O GLU A 10 -7.618 -6.849 -1.274 1.00 0.00 O ATOM 91 CB GLU A 10 -4.812 -7.562 -0.068 1.00 0.00 C ATOM 92 CG GLU A 10 -4.571 -6.465 -1.092 1.00 0.00 C ATOM 93 CD GLU A 10 -3.726 -5.332 -0.544 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.720 -5.137 0.689 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.069 -4.639 -1.350 1.00 0.00 O ATOM 0 H GLU A 10 -4.998 -8.936 -2.111 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.127 -9.199 0.391 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.926 -7.109 0.917 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.933 -8.205 -0.024 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.078 -6.891 -1.966 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.530 -6.069 -1.427 1.00 0.00 H new ATOM 102 N ARG A 11 -8.014 -7.625 0.801 1.00 0.00 N ATOM 103 CA ARG A 11 -9.239 -6.853 0.975 1.00 0.00 C ATOM 104 C ARG A 11 -8.994 -5.639 1.867 1.00 0.00 C ATOM 105 O ARG A 11 -9.390 -4.521 1.534 1.00 0.00 O ATOM 106 CB ARG A 11 -10.338 -7.729 1.578 1.00 0.00 C ATOM 107 CG ARG A 11 -11.070 -8.580 0.552 1.00 0.00 C ATOM 108 CD ARG A 11 -12.367 -9.139 1.116 1.00 0.00 C ATOM 109 NE ARG A 11 -12.131 -10.049 2.233 1.00 0.00 N ATOM 110 CZ ARG A 11 -13.000 -10.974 2.625 1.00 0.00 C ATOM 111 NH1 ARG A 11 -14.157 -11.110 1.991 1.00 0.00 N ATOM 112 NH2 ARG A 11 -12.713 -11.764 3.651 1.00 0.00 N ATOM 0 H ARG A 11 -7.765 -8.206 1.601 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.561 -6.503 -0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.898 -8.382 2.332 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.059 -7.092 2.090 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.285 -7.981 -0.333 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.427 -9.400 0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.003 -8.317 1.446 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.908 -9.664 0.329 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.250 -9.970 2.741 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.380 -10.504 1.202 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.824 -11.821 2.293 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.824 -11.662 4.140 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.381 -12.474 3.951 1.00 0.00 H new ATOM 126 N HIS A 12 -8.340 -5.867 3.001 1.00 0.00 N ATOM 127 CA HIS A 12 -8.042 -4.792 3.941 1.00 0.00 C ATOM 128 C HIS A 12 -6.758 -4.068 3.550 1.00 0.00 C ATOM 129 O HIS A 12 -5.914 -4.619 2.843 1.00 0.00 O ATOM 130 CB HIS A 12 -7.916 -5.348 5.360 1.00 0.00 C ATOM 131 CG HIS A 12 -7.103 -6.603 5.442 1.00 0.00 C ATOM 132 ND1 HIS A 12 -7.578 -7.773 5.996 1.00 0.00 N ATOM 133 CD2 HIS A 12 -5.840 -6.868 5.033 1.00 0.00 C ATOM 134 CE1 HIS A 12 -6.641 -8.702 5.926 1.00 0.00 C ATOM 135 NE2 HIS A 12 -5.577 -8.179 5.346 1.00 0.00 N ATOM 0 H HIS A 12 -8.006 -6.786 3.292 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.864 -4.077 3.910 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.464 -4.590 6.000 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.913 -5.544 5.754 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.165 -6.177 4.550 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.731 -9.717 6.283 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.702 -8.669 5.160 1.00 0.00 H new ATOM 143 N TYR A 13 -6.618 -2.830 4.012 1.00 0.00 N ATOM 144 CA TYR A 13 -5.439 -2.029 3.707 1.00 0.00 C ATOM 145 C TYR A 13 -4.421 -2.104 4.842 1.00 0.00 C ATOM 146 O TYR A 13 -4.545 -1.405 5.847 1.00 0.00 O ATOM 147 CB TYR A 13 -5.836 -0.573 3.458 1.00 0.00 C ATOM 148 CG TYR A 13 -6.825 -0.400 2.328 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.397 -0.322 1.009 1.00 0.00 C ATOM 150 CD2 TYR A 13 -8.189 -0.313 2.580 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.297 -0.163 -0.027 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.097 -0.156 1.551 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.646 -0.081 0.249 1.00 0.00 C ATOM 154 OH TYR A 13 -9.547 0.077 -0.779 1.00 0.00 O ATOM 0 H TYR A 13 -7.307 -2.360 4.599 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.980 -2.433 2.804 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.265 -0.161 4.371 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.940 0.007 3.237 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.342 -0.387 0.789 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.545 -0.369 3.598 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.946 -0.103 -1.047 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.154 -0.092 1.764 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.456 0.116 -0.414 1.00 0.00 H new ATOM 164 N GLU A 14 -3.416 -2.957 4.671 1.00 0.00 N ATOM 165 CA GLU A 14 -2.377 -3.124 5.680 1.00 0.00 C ATOM 166 C GLU A 14 -1.051 -2.546 5.196 1.00 0.00 C ATOM 167 O GLU A 14 -0.682 -2.698 4.031 1.00 0.00 O ATOM 168 CB GLU A 14 -2.205 -4.605 6.027 1.00 0.00 C ATOM 169 CG GLU A 14 -2.117 -5.509 4.809 1.00 0.00 C ATOM 170 CD GLU A 14 -2.050 -6.978 5.177 1.00 0.00 C ATOM 171 OE1 GLU A 14 -2.977 -7.462 5.859 1.00 0.00 O ATOM 172 OE2 GLU A 14 -1.070 -7.644 4.781 1.00 0.00 O ATOM 0 H GLU A 14 -3.299 -3.543 3.844 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.684 -2.582 6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.302 -4.727 6.625 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.043 -4.924 6.646 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.984 -5.337 4.170 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.234 -5.243 4.227 1.00 0.00 H new ATOM 179 N CYS A 15 -0.337 -1.881 6.099 1.00 0.00 N ATOM 180 CA CYS A 15 0.948 -1.278 5.766 1.00 0.00 C ATOM 181 C CYS A 15 1.908 -2.322 5.202 1.00 0.00 C ATOM 182 O CYS A 15 1.743 -3.520 5.430 1.00 0.00 O ATOM 183 CB CYS A 15 1.562 -0.620 7.003 1.00 0.00 C ATOM 184 SG CYS A 15 2.798 0.663 6.626 1.00 0.00 S ATOM 0 H CYS A 15 -0.627 -1.746 7.068 1.00 0.00 H new ATOM 0 HA CYS A 15 0.778 -0.517 5.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.764 -0.177 7.599 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.029 -1.390 7.617 1.00 0.00 H new ATOM 189 N SER A 16 2.912 -1.857 4.465 1.00 0.00 N ATOM 190 CA SER A 16 3.897 -2.749 3.865 1.00 0.00 C ATOM 191 C SER A 16 5.270 -2.546 4.498 1.00 0.00 C ATOM 192 O SER A 16 6.123 -3.432 4.453 1.00 0.00 O ATOM 193 CB SER A 16 3.978 -2.512 2.356 1.00 0.00 C ATOM 194 OG SER A 16 3.056 -3.333 1.660 1.00 0.00 O ATOM 0 H SER A 16 3.064 -0.868 4.269 1.00 0.00 H new ATOM 0 HA SER A 16 3.580 -3.776 4.048 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.773 -1.464 2.138 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.989 -2.718 2.006 1.00 0.00 H new ATOM 0 HG SER A 16 3.127 -3.161 0.698 1.00 0.00 H new ATOM 200 N GLU A 17 5.476 -1.372 5.088 1.00 0.00 N ATOM 201 CA GLU A 17 6.745 -1.052 5.729 1.00 0.00 C ATOM 202 C GLU A 17 6.932 -1.869 7.005 1.00 0.00 C ATOM 203 O GLU A 17 7.867 -2.662 7.117 1.00 0.00 O ATOM 204 CB GLU A 17 6.817 0.442 6.052 1.00 0.00 C ATOM 205 CG GLU A 17 7.032 1.319 4.830 1.00 0.00 C ATOM 206 CD GLU A 17 5.899 1.211 3.828 1.00 0.00 C ATOM 207 OE1 GLU A 17 4.739 1.043 4.260 1.00 0.00 O ATOM 208 OE2 GLU A 17 6.171 1.295 2.612 1.00 0.00 O ATOM 0 H GLU A 17 4.780 -0.628 5.135 1.00 0.00 H new ATOM 0 HA GLU A 17 7.547 -1.305 5.035 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.894 0.743 6.547 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.628 0.614 6.759 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.135 2.357 5.146 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.968 1.039 4.346 1.00 0.00 H new ATOM 215 N CYS A 18 6.035 -1.669 7.965 1.00 0.00 N ATOM 216 CA CYS A 18 6.099 -2.384 9.233 1.00 0.00 C ATOM 217 C CYS A 18 5.328 -3.699 9.156 1.00 0.00 C ATOM 218 O CYS A 18 5.826 -4.748 9.563 1.00 0.00 O ATOM 219 CB CYS A 18 5.538 -1.517 10.361 1.00 0.00 C ATOM 220 SG CYS A 18 3.850 -0.902 10.057 1.00 0.00 S ATOM 0 H CYS A 18 5.255 -1.017 7.888 1.00 0.00 H new ATOM 0 HA CYS A 18 7.145 -2.608 9.442 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.542 -2.095 11.285 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.201 -0.666 10.515 1.00 0.00 H new ATOM 225 N GLY A 19 4.109 -3.633 8.629 1.00 0.00 N ATOM 226 CA GLY A 19 3.288 -4.824 8.508 1.00 0.00 C ATOM 227 C GLY A 19 1.960 -4.689 9.227 1.00 0.00 C ATOM 228 O GLY A 19 1.242 -5.673 9.411 1.00 0.00 O ATOM 0 H GLY A 19 3.676 -2.777 8.284 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.107 -5.031 7.453 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.831 -5.678 8.912 1.00 0.00 H new ATOM 232 N LYS A 20 1.633 -3.469 9.637 1.00 0.00 N ATOM 233 CA LYS A 20 0.383 -3.208 10.341 1.00 0.00 C ATOM 234 C LYS A 20 -0.814 -3.412 9.418 1.00 0.00 C ATOM 235 O LYS A 20 -0.691 -3.325 8.197 1.00 0.00 O ATOM 236 CB LYS A 20 0.375 -1.781 10.896 1.00 0.00 C ATOM 237 CG LYS A 20 1.006 -1.660 12.272 1.00 0.00 C ATOM 238 CD LYS A 20 0.367 -0.544 13.082 1.00 0.00 C ATOM 239 CE LYS A 20 -0.827 -1.047 13.878 1.00 0.00 C ATOM 240 NZ LYS A 20 -2.091 -0.964 13.095 1.00 0.00 N ATOM 0 H LYS A 20 2.216 -2.645 9.494 1.00 0.00 H new ATOM 0 HA LYS A 20 0.306 -3.914 11.168 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.906 -1.128 10.203 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.654 -1.425 10.945 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.901 -2.604 12.806 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.074 -1.470 12.168 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.105 -0.118 13.761 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.049 0.256 12.414 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.654 -2.080 14.179 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.927 -0.461 14.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.879 -0.729 13.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.001 -0.225 12.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.277 -1.879 12.637 1.00 0.00 H new ATOM 254 N ALA A 21 -1.972 -3.685 10.011 1.00 0.00 N ATOM 255 CA ALA A 21 -3.192 -3.898 9.242 1.00 0.00 C ATOM 256 C ALA A 21 -4.301 -2.957 9.699 1.00 0.00 C ATOM 257 O ALA A 21 -4.441 -2.678 10.891 1.00 0.00 O ATOM 258 CB ALA A 21 -3.644 -5.346 9.360 1.00 0.00 C ATOM 0 H ALA A 21 -2.091 -3.764 11.021 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.975 -3.680 8.196 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.556 -5.491 8.781 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.863 -6.003 8.978 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.837 -5.583 10.406 1.00 0.00 H new ATOM 264 N PHE A 22 -5.088 -2.470 8.746 1.00 0.00 N ATOM 265 CA PHE A 22 -6.185 -1.558 9.051 1.00 0.00 C ATOM 266 C PHE A 22 -7.432 -1.920 8.250 1.00 0.00 C ATOM 267 O PHE A 22 -7.375 -2.729 7.324 1.00 0.00 O ATOM 268 CB PHE A 22 -5.774 -0.115 8.753 1.00 0.00 C ATOM 269 CG PHE A 22 -4.447 0.266 9.344 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.265 -0.092 8.714 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.380 0.981 10.529 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.043 0.256 9.256 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.160 1.332 11.075 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.990 0.970 10.437 1.00 0.00 C ATOM 0 H PHE A 22 -4.987 -2.691 7.755 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.417 -1.650 10.112 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.736 0.027 7.673 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.540 0.559 9.137 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.300 -0.649 7.789 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.292 1.267 11.032 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.129 -0.030 8.756 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.122 1.889 12.000 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.035 1.245 10.861 1.00 0.00 H new ATOM 284 N ILE A 23 -8.558 -1.315 8.615 1.00 0.00 N ATOM 285 CA ILE A 23 -9.819 -1.573 7.930 1.00 0.00 C ATOM 286 C ILE A 23 -10.037 -0.586 6.789 1.00 0.00 C ATOM 287 O ILE A 23 -10.443 -0.970 5.693 1.00 0.00 O ATOM 288 CB ILE A 23 -11.013 -1.491 8.900 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.321 -1.766 8.157 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.056 -0.127 9.572 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.465 -2.149 9.069 1.00 0.00 C ATOM 0 H ILE A 23 -8.623 -0.644 9.380 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.758 -2.583 7.526 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.889 -2.251 9.671 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.601 -0.878 7.590 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.158 -2.567 7.436 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.905 -0.084 10.254 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.133 0.033 10.130 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.161 0.649 8.814 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.360 -2.329 8.474 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.206 -3.054 9.618 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.655 -1.340 9.774 1.00 0.00 H new ATOM 303 N GLN A 24 -9.762 0.687 7.054 1.00 0.00 N ATOM 304 CA GLN A 24 -9.927 1.730 6.048 1.00 0.00 C ATOM 305 C GLN A 24 -8.596 2.058 5.380 1.00 0.00 C ATOM 306 O GLN A 24 -7.530 1.833 5.953 1.00 0.00 O ATOM 307 CB GLN A 24 -10.517 2.991 6.682 1.00 0.00 C ATOM 308 CG GLN A 24 -11.982 2.851 7.066 1.00 0.00 C ATOM 309 CD GLN A 24 -12.721 4.174 7.039 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.540 5.017 7.918 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.561 4.362 6.028 1.00 0.00 N ATOM 0 H GLN A 24 -9.424 1.021 7.957 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.613 1.359 5.287 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.940 3.245 7.571 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.411 3.822 5.985 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.468 2.154 6.383 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.052 2.420 8.065 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.680 3.636 5.322 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.088 5.233 5.958 1.00 0.00 H new ATOM 320 N LYS A 25 -8.665 2.589 4.165 1.00 0.00 N ATOM 321 CA LYS A 25 -7.465 2.949 3.418 1.00 0.00 C ATOM 322 C LYS A 25 -6.846 4.230 3.967 1.00 0.00 C ATOM 323 O LYS A 25 -5.670 4.256 4.330 1.00 0.00 O ATOM 324 CB LYS A 25 -7.798 3.127 1.934 1.00 0.00 C ATOM 325 CG LYS A 25 -6.632 3.641 1.107 1.00 0.00 C ATOM 326 CD LYS A 25 -6.759 3.231 -0.350 1.00 0.00 C ATOM 327 CE LYS A 25 -5.404 3.198 -1.040 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.529 2.921 -2.498 1.00 0.00 N ATOM 0 H LYS A 25 -9.539 2.780 3.676 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.742 2.141 3.529 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.128 2.171 1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.634 3.820 1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.586 4.728 1.177 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.698 3.255 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.225 2.247 -0.413 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.416 3.929 -0.869 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.899 4.153 -0.894 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.780 2.433 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.584 2.907 -2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.988 1.998 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.103 3.664 -2.945 1.00 0.00 H new ATOM 342 N SER A 26 -7.645 5.290 4.028 1.00 0.00 N ATOM 343 CA SER A 26 -7.174 6.575 4.531 1.00 0.00 C ATOM 344 C SER A 26 -6.514 6.414 5.897 1.00 0.00 C ATOM 345 O SER A 26 -5.452 6.980 6.158 1.00 0.00 O ATOM 346 CB SER A 26 -8.336 7.566 4.627 1.00 0.00 C ATOM 347 OG SER A 26 -9.004 7.691 3.384 1.00 0.00 O ATOM 0 H SER A 26 -8.622 5.284 3.735 1.00 0.00 H new ATOM 0 HA SER A 26 -6.433 6.962 3.832 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.040 7.233 5.390 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.962 8.540 4.942 1.00 0.00 H new ATOM 0 HG SER A 26 -9.743 8.328 3.472 1.00 0.00 H new ATOM 353 N THR A 27 -7.152 5.638 6.768 1.00 0.00 N ATOM 354 CA THR A 27 -6.629 5.403 8.108 1.00 0.00 C ATOM 355 C THR A 27 -5.176 4.946 8.059 1.00 0.00 C ATOM 356 O THR A 27 -4.347 5.389 8.855 1.00 0.00 O ATOM 357 CB THR A 27 -7.463 4.347 8.859 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.807 4.811 9.024 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.854 4.044 10.219 1.00 0.00 C ATOM 0 H THR A 27 -8.032 5.162 6.569 1.00 0.00 H new ATOM 0 HA THR A 27 -6.690 6.351 8.642 1.00 0.00 H new ATOM 0 HB THR A 27 -7.466 3.431 8.268 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.331 4.134 9.501 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.460 3.296 10.730 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.841 3.663 10.087 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.824 4.956 10.815 1.00 0.00 H new ATOM 367 N LEU A 28 -4.872 4.057 7.119 1.00 0.00 N ATOM 368 CA LEU A 28 -3.516 3.540 6.965 1.00 0.00 C ATOM 369 C LEU A 28 -2.551 4.652 6.570 1.00 0.00 C ATOM 370 O LEU A 28 -1.457 4.764 7.124 1.00 0.00 O ATOM 371 CB LEU A 28 -3.490 2.428 5.914 1.00 0.00 C ATOM 372 CG LEU A 28 -2.165 2.234 5.176 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.118 1.640 6.106 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.360 1.349 3.954 1.00 0.00 C ATOM 0 H LEU A 28 -5.546 3.679 6.453 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.197 3.132 7.924 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.753 1.489 6.401 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.267 2.633 5.177 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.812 3.209 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.182 1.509 5.563 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.958 2.311 6.950 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.463 0.673 6.472 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.407 1.222 3.441 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.737 0.375 4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.077 1.815 3.278 1.00 0.00 H new ATOM 386 N SER A 29 -2.964 5.474 5.611 1.00 0.00 N ATOM 387 CA SER A 29 -2.135 6.578 5.141 1.00 0.00 C ATOM 388 C SER A 29 -1.657 7.434 6.309 1.00 0.00 C ATOM 389 O SER A 29 -0.477 7.772 6.403 1.00 0.00 O ATOM 390 CB SER A 29 -2.913 7.441 4.146 1.00 0.00 C ATOM 391 OG SER A 29 -3.099 6.760 2.917 1.00 0.00 O ATOM 0 H SER A 29 -3.868 5.397 5.144 1.00 0.00 H new ATOM 0 HA SER A 29 -1.263 6.157 4.641 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.882 7.705 4.569 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.376 8.373 3.971 1.00 0.00 H new ATOM 0 HG SER A 29 -3.600 7.332 2.299 1.00 0.00 H new ATOM 397 N MET A 30 -2.582 7.782 7.197 1.00 0.00 N ATOM 398 CA MET A 30 -2.256 8.599 8.361 1.00 0.00 C ATOM 399 C MET A 30 -1.140 7.957 9.179 1.00 0.00 C ATOM 400 O MET A 30 -0.421 8.639 9.910 1.00 0.00 O ATOM 401 CB MET A 30 -3.496 8.798 9.234 1.00 0.00 C ATOM 402 CG MET A 30 -4.727 9.227 8.453 1.00 0.00 C ATOM 403 SD MET A 30 -5.936 10.086 9.478 1.00 0.00 S ATOM 404 CE MET A 30 -6.393 8.787 10.623 1.00 0.00 C ATOM 0 H MET A 30 -3.563 7.511 7.133 1.00 0.00 H new ATOM 0 HA MET A 30 -1.910 9.571 8.008 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.714 7.867 9.758 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.278 9.548 9.994 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.424 9.878 7.633 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.194 8.349 8.007 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.479 8.708 10.669 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.975 7.839 10.284 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.004 9.022 11.614 1.00 0.00 H new ATOM 414 N HIS A 31 -1.001 6.641 9.053 1.00 0.00 N ATOM 415 CA HIS A 31 0.028 5.907 9.782 1.00 0.00 C ATOM 416 C HIS A 31 1.312 5.814 8.963 1.00 0.00 C ATOM 417 O HIS A 31 2.394 6.138 9.451 1.00 0.00 O ATOM 418 CB HIS A 31 -0.469 4.505 10.134 1.00 0.00 C ATOM 419 CG HIS A 31 0.627 3.490 10.239 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.240 3.165 11.431 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.220 2.725 9.293 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.163 2.245 11.213 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.171 1.961 9.923 1.00 0.00 N ATOM 0 H HIS A 31 -1.588 6.061 8.453 1.00 0.00 H new ATOM 0 HA HIS A 31 0.244 6.450 10.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.007 4.546 11.081 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.182 4.180 9.376 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.016 3.571 12.339 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.988 2.717 8.238 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.802 1.801 11.962 1.00 0.00 H new ATOM 431 N GLN A 32 1.182 5.370 7.717 1.00 0.00 N ATOM 432 CA GLN A 32 2.333 5.234 6.832 1.00 0.00 C ATOM 433 C GLN A 32 3.262 6.437 6.958 1.00 0.00 C ATOM 434 O GLN A 32 4.452 6.349 6.653 1.00 0.00 O ATOM 435 CB GLN A 32 1.872 5.080 5.381 1.00 0.00 C ATOM 436 CG GLN A 32 1.584 3.641 4.984 1.00 0.00 C ATOM 437 CD GLN A 32 1.574 3.442 3.481 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.523 2.906 2.908 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.498 3.873 2.833 1.00 0.00 N ATOM 0 H GLN A 32 0.293 5.099 7.298 1.00 0.00 H new ATOM 0 HA GLN A 32 2.883 4.341 7.128 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.973 5.677 5.229 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.639 5.484 4.720 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.335 2.988 5.428 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.619 3.341 5.393 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.266 4.312 3.348 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.435 3.765 1.821 1.00 0.00 H new ATOM 448 N ARG A 33 2.711 7.559 7.408 1.00 0.00 N ATOM 449 CA ARG A 33 3.491 8.780 7.572 1.00 0.00 C ATOM 450 C ARG A 33 4.756 8.513 8.383 1.00 0.00 C ATOM 451 O ARG A 33 5.839 8.981 8.033 1.00 0.00 O ATOM 452 CB ARG A 33 2.650 9.858 8.259 1.00 0.00 C ATOM 453 CG ARG A 33 2.497 9.650 9.757 1.00 0.00 C ATOM 454 CD ARG A 33 1.540 10.662 10.365 1.00 0.00 C ATOM 455 NE ARG A 33 1.109 10.271 11.705 1.00 0.00 N ATOM 456 CZ ARG A 33 -0.033 10.669 12.255 1.00 0.00 C ATOM 457 NH1 ARG A 33 -0.854 11.465 11.584 1.00 0.00 N ATOM 458 NH2 ARG A 33 -0.355 10.271 13.479 1.00 0.00 N ATOM 0 H ARG A 33 1.728 7.648 7.665 1.00 0.00 H new ATOM 0 HA ARG A 33 3.783 9.131 6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.107 10.831 8.081 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.661 9.882 7.801 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.132 8.641 9.950 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.471 9.734 10.238 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.024 11.637 10.410 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.668 10.769 9.720 1.00 0.00 H new ATOM 0 HE ARG A 33 1.718 9.659 12.248 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.610 11.773 10.643 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.730 11.769 12.009 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.274 9.659 13.998 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.232 10.577 13.901 1.00 0.00 H new ATOM 472 N ILE A 34 4.609 7.759 9.467 1.00 0.00 N ATOM 473 CA ILE A 34 5.739 7.429 10.327 1.00 0.00 C ATOM 474 C ILE A 34 6.888 6.835 9.520 1.00 0.00 C ATOM 475 O ILE A 34 8.046 6.886 9.937 1.00 0.00 O ATOM 476 CB ILE A 34 5.335 6.435 11.432 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.045 5.059 10.829 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.122 6.952 12.191 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.105 3.933 11.838 1.00 0.00 C ATOM 0 H ILE A 34 3.719 7.365 9.771 1.00 0.00 H new ATOM 0 HA ILE A 34 6.066 8.360 10.790 1.00 0.00 H new ATOM 0 HB ILE A 34 6.164 6.337 12.133 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.056 5.073 10.371 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.763 4.861 10.033 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.848 6.239 12.969 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.361 7.913 12.647 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.287 7.075 11.502 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.889 2.987 11.341 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.101 3.892 12.279 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.368 4.107 12.622 1.00 0.00 H new ATOM 491 N HIS A 35 6.561 6.272 8.361 1.00 0.00 N ATOM 492 CA HIS A 35 7.567 5.670 7.493 1.00 0.00 C ATOM 493 C HIS A 35 8.164 6.710 6.550 1.00 0.00 C ATOM 494 O HIS A 35 9.342 6.639 6.197 1.00 0.00 O ATOM 495 CB HIS A 35 6.955 4.524 6.686 1.00 0.00 C ATOM 496 CG HIS A 35 6.537 3.357 7.526 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.405 2.673 8.350 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.333 2.754 7.666 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.755 1.699 8.960 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.495 1.726 8.563 1.00 0.00 N ATOM 0 H HIS A 35 5.608 6.220 8.001 1.00 0.00 H new ATOM 0 HA HIS A 35 8.365 5.276 8.122 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.089 4.897 6.140 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.678 4.186 5.944 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.395 2.886 8.470 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.416 3.030 7.166 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.181 0.999 9.664 1.00 0.00 H new ATOM 508 N ARG A 36 7.344 7.675 6.145 1.00 0.00 N ATOM 509 CA ARG A 36 7.791 8.728 5.241 1.00 0.00 C ATOM 510 C ARG A 36 7.844 10.074 5.959 1.00 0.00 C ATOM 511 O ARG A 36 7.524 11.110 5.380 1.00 0.00 O ATOM 512 CB ARG A 36 6.860 8.820 4.031 1.00 0.00 C ATOM 513 CG ARG A 36 5.394 8.974 4.400 1.00 0.00 C ATOM 514 CD ARG A 36 5.084 10.386 4.870 1.00 0.00 C ATOM 515 NE ARG A 36 3.659 10.693 4.776 1.00 0.00 N ATOM 516 CZ ARG A 36 3.047 11.004 3.639 1.00 0.00 C ATOM 517 NH1 ARG A 36 3.732 11.049 2.505 1.00 0.00 N ATOM 518 NH2 ARG A 36 1.747 11.271 3.635 1.00 0.00 N ATOM 0 H ARG A 36 6.367 7.749 6.429 1.00 0.00 H new ATOM 0 HA ARG A 36 8.795 8.477 4.900 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.162 9.667 3.415 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.980 7.924 3.422 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.773 8.732 3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.139 8.263 5.186 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.413 10.505 5.902 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.649 11.100 4.271 1.00 0.00 H new ATOM 0 HE ARG A 36 3.103 10.667 5.631 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.731 10.845 2.504 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.260 11.288 1.633 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.217 11.238 4.506 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.278 11.510 2.761 1.00 0.00 H new ATOM 532 N GLY A 37 8.251 10.048 7.225 1.00 0.00 N ATOM 533 CA GLY A 37 8.337 11.271 8.001 1.00 0.00 C ATOM 534 C GLY A 37 9.737 11.852 8.013 1.00 0.00 C ATOM 535 O GLY A 37 10.405 11.856 9.047 1.00 0.00 O ATOM 0 H GLY A 37 8.522 9.202 7.726 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.645 12.007 7.592 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.021 11.071 9.025 1.00 0.00 H new ATOM 539 N GLU A 38 10.183 12.343 6.861 1.00 0.00 N ATOM 540 CA GLU A 38 11.514 12.926 6.743 1.00 0.00 C ATOM 541 C GLU A 38 11.634 14.184 7.598 1.00 0.00 C ATOM 542 O GLU A 38 10.635 14.721 8.077 1.00 0.00 O ATOM 543 CB GLU A 38 11.823 13.258 5.282 1.00 0.00 C ATOM 544 CG GLU A 38 12.109 12.035 4.427 1.00 0.00 C ATOM 545 CD GLU A 38 12.042 12.333 2.942 1.00 0.00 C ATOM 546 OE1 GLU A 38 11.217 13.182 2.544 1.00 0.00 O ATOM 547 OE2 GLU A 38 12.814 11.717 2.178 1.00 0.00 O ATOM 0 H GLU A 38 9.642 12.349 5.996 1.00 0.00 H new ATOM 0 HA GLU A 38 12.237 12.193 7.101 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.979 13.800 4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.683 13.926 5.244 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.098 11.648 4.672 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.391 11.251 4.669 1.00 0.00 H new ATOM 554 N LYS A 39 12.864 14.650 7.787 1.00 0.00 N ATOM 555 CA LYS A 39 13.117 15.845 8.583 1.00 0.00 C ATOM 556 C LYS A 39 13.088 17.096 7.711 1.00 0.00 C ATOM 557 O LYS A 39 13.466 17.074 6.539 1.00 0.00 O ATOM 558 CB LYS A 39 14.470 15.735 9.290 1.00 0.00 C ATOM 559 CG LYS A 39 14.478 14.738 10.436 1.00 0.00 C ATOM 560 CD LYS A 39 15.854 14.124 10.631 1.00 0.00 C ATOM 561 CE LYS A 39 16.817 15.107 11.277 1.00 0.00 C ATOM 562 NZ LYS A 39 18.231 14.828 10.900 1.00 0.00 N ATOM 0 H LYS A 39 13.702 14.217 7.399 1.00 0.00 H new ATOM 0 HA LYS A 39 12.328 15.926 9.331 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.228 15.446 8.562 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.752 16.716 9.671 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.167 15.236 11.355 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.751 13.950 10.239 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.771 13.233 11.253 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.251 13.804 9.667 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.555 16.122 10.978 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.714 15.057 12.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.856 15.520 11.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.490 13.869 11.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.336 14.900 9.868 1.00 0.00 H new ATOM 576 N PRO A 40 12.629 18.214 8.293 1.00 0.00 N ATOM 577 CA PRO A 40 12.541 19.496 7.587 1.00 0.00 C ATOM 578 C PRO A 40 13.914 20.093 7.298 1.00 0.00 C ATOM 579 O PRO A 40 14.923 19.649 7.846 1.00 0.00 O ATOM 580 CB PRO A 40 11.766 20.385 8.562 1.00 0.00 C ATOM 581 CG PRO A 40 12.028 19.794 9.904 1.00 0.00 C ATOM 582 CD PRO A 40 12.161 18.313 9.686 1.00 0.00 C ATOM 0 HA PRO A 40 12.065 19.393 6.612 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.107 21.419 8.511 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.700 20.389 8.332 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.937 20.207 10.341 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.213 20.015 10.594 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.872 17.867 10.381 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.210 17.799 9.828 1.00 0.00 H new ATOM 590 N SER A 41 13.945 21.102 6.433 1.00 0.00 N ATOM 591 CA SER A 41 15.195 21.758 6.068 1.00 0.00 C ATOM 592 C SER A 41 16.044 22.036 7.305 1.00 0.00 C ATOM 593 O SER A 41 17.214 21.660 7.366 1.00 0.00 O ATOM 594 CB SER A 41 14.912 23.066 5.326 1.00 0.00 C ATOM 595 OG SER A 41 14.813 22.848 3.930 1.00 0.00 O ATOM 0 H SER A 41 13.119 21.483 5.972 1.00 0.00 H new ATOM 0 HA SER A 41 15.749 21.088 5.411 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.985 23.504 5.696 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.707 23.783 5.530 1.00 0.00 H new ATOM 0 HG SER A 41 14.630 23.698 3.478 1.00 0.00 H new ATOM 601 N GLY A 42 15.445 22.697 8.291 1.00 0.00 N ATOM 602 CA GLY A 42 16.159 23.015 9.513 1.00 0.00 C ATOM 603 C GLY A 42 16.795 21.793 10.148 1.00 0.00 C ATOM 604 O GLY A 42 16.204 20.714 10.195 1.00 0.00 O ATOM 0 H GLY A 42 14.477 23.018 8.265 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.932 23.752 9.297 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.471 23.473 10.223 1.00 0.00 H new ATOM 608 N PRO A 43 18.028 21.956 10.649 1.00 0.00 N ATOM 609 CA PRO A 43 18.771 20.868 11.291 1.00 0.00 C ATOM 610 C PRO A 43 18.171 20.471 12.635 1.00 0.00 C ATOM 611 O PRO A 43 17.828 21.327 13.450 1.00 0.00 O ATOM 612 CB PRO A 43 20.170 21.459 11.483 1.00 0.00 C ATOM 613 CG PRO A 43 19.955 22.932 11.538 1.00 0.00 C ATOM 614 CD PRO A 43 18.792 23.214 10.627 1.00 0.00 C ATOM 0 HA PRO A 43 18.757 19.956 10.693 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.632 21.092 12.399 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.831 21.186 10.661 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.741 23.258 12.556 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.846 23.469 11.212 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.195 24.053 10.985 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.123 23.466 9.619 1.00 0.00 H new ATOM 622 N SER A 44 18.048 19.167 12.861 1.00 0.00 N ATOM 623 CA SER A 44 17.487 18.656 14.107 1.00 0.00 C ATOM 624 C SER A 44 18.518 18.708 15.229 1.00 0.00 C ATOM 625 O SER A 44 19.691 18.396 15.025 1.00 0.00 O ATOM 626 CB SER A 44 16.994 17.220 13.918 1.00 0.00 C ATOM 627 OG SER A 44 15.932 16.924 14.808 1.00 0.00 O ATOM 0 H SER A 44 18.329 18.445 12.198 1.00 0.00 H new ATOM 0 HA SER A 44 16.644 19.289 14.383 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.661 17.079 12.890 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.817 16.525 14.085 1.00 0.00 H new ATOM 0 HG SER A 44 15.634 16.001 14.666 1.00 0.00 H new ATOM 633 N SER A 45 18.071 19.104 16.417 1.00 0.00 N ATOM 634 CA SER A 45 18.955 19.201 17.573 1.00 0.00 C ATOM 635 C SER A 45 18.453 18.325 18.716 1.00 0.00 C ATOM 636 O SER A 45 18.466 18.731 19.877 1.00 0.00 O ATOM 637 CB SER A 45 19.063 20.655 18.039 1.00 0.00 C ATOM 638 OG SER A 45 17.780 21.216 18.256 1.00 0.00 O ATOM 0 H SER A 45 17.102 19.363 16.604 1.00 0.00 H new ATOM 0 HA SER A 45 19.942 18.848 17.275 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.645 20.703 18.959 1.00 0.00 H new ATOM 0 HB3 SER A 45 19.598 21.241 17.292 1.00 0.00 H new ATOM 0 HG SER A 45 17.875 22.145 18.555 1.00 0.00 H new ATOM 644 N GLY A 46 18.011 17.117 18.377 1.00 0.00 N ATOM 645 CA GLY A 46 17.510 16.201 19.385 1.00 0.00 C ATOM 646 C GLY A 46 17.703 14.749 18.996 1.00 0.00 C ATOM 647 O GLY A 46 18.274 13.990 19.778 1.00 0.00 O ATOM 0 H GLY A 46 17.991 16.757 17.423 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.019 16.392 20.330 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.450 16.392 19.550 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.694 1.037 8.811 1.00 0.00 ZN