USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 313 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 26 SER OG : rot 180:sc= -0.903 USER MOD Set 1.2: A 30 MET CE :methyl -144:sc= -4.13! (180deg=-3.59!) USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot -48:sc= 0.744 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 USER MOD Single : A 12 HIS : no HE2:sc= -14.8! C(o=-15!,f=-18!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -170:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0397 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 -0.587 -18.215 10.724 1.00 0.00 N ATOM 2 CA GLY A 1 -1.024 -19.491 11.261 1.00 0.00 C ATOM 3 C GLY A 1 -2.533 -19.594 11.355 1.00 0.00 C ATOM 4 O GLY A 1 -3.105 -19.464 12.437 1.00 0.00 O ATOM 0 H1 GLY A 1 0.452 -18.194 10.680 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.977 -18.089 9.768 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.923 -17.446 11.339 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.647 -20.296 10.630 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.591 -19.633 12.251 1.00 0.00 H new ATOM 8 N SER A 2 -3.180 -19.827 10.218 1.00 0.00 N ATOM 9 CA SER A 2 -4.633 -19.943 10.175 1.00 0.00 C ATOM 10 C SER A 2 -5.291 -18.814 10.962 1.00 0.00 C ATOM 11 O SER A 2 -6.255 -19.033 11.696 1.00 0.00 O ATOM 12 CB SER A 2 -5.075 -21.296 10.736 1.00 0.00 C ATOM 13 OG SER A 2 -6.481 -21.453 10.641 1.00 0.00 O ATOM 0 H SER A 2 -2.721 -19.939 9.314 1.00 0.00 H new ATOM 0 HA SER A 2 -4.948 -19.869 9.134 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.579 -22.099 10.191 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.766 -21.380 11.778 1.00 0.00 H new ATOM 0 HG SER A 2 -6.924 -20.649 10.983 1.00 0.00 H new ATOM 19 N SER A 3 -4.763 -17.604 10.805 1.00 0.00 N ATOM 20 CA SER A 3 -5.295 -16.440 11.503 1.00 0.00 C ATOM 21 C SER A 3 -6.689 -16.090 10.991 1.00 0.00 C ATOM 22 O SER A 3 -6.856 -15.683 9.842 1.00 0.00 O ATOM 23 CB SER A 3 -4.359 -15.242 11.329 1.00 0.00 C ATOM 24 OG SER A 3 -3.041 -15.561 11.742 1.00 0.00 O ATOM 0 H SER A 3 -3.966 -17.405 10.200 1.00 0.00 H new ATOM 0 HA SER A 3 -5.367 -16.684 12.563 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.351 -14.931 10.284 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.731 -14.398 11.910 1.00 0.00 H new ATOM 0 HG SER A 3 -2.462 -14.780 11.619 1.00 0.00 H new ATOM 30 N GLY A 4 -7.688 -16.251 11.854 1.00 0.00 N ATOM 31 CA GLY A 4 -9.054 -15.947 11.471 1.00 0.00 C ATOM 32 C GLY A 4 -9.379 -14.472 11.601 1.00 0.00 C ATOM 33 O GLY A 4 -10.306 -14.094 12.316 1.00 0.00 O ATOM 0 H GLY A 4 -7.575 -16.586 12.811 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.218 -16.262 10.441 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.739 -16.523 12.093 1.00 0.00 H new ATOM 37 N SER A 5 -8.612 -13.636 10.908 1.00 0.00 N ATOM 38 CA SER A 5 -8.820 -12.194 10.952 1.00 0.00 C ATOM 39 C SER A 5 -10.037 -11.794 10.124 1.00 0.00 C ATOM 40 O SER A 5 -10.967 -11.166 10.630 1.00 0.00 O ATOM 41 CB SER A 5 -7.577 -11.462 10.441 1.00 0.00 C ATOM 42 OG SER A 5 -7.819 -10.072 10.317 1.00 0.00 O ATOM 0 H SER A 5 -7.841 -13.933 10.310 1.00 0.00 H new ATOM 0 HA SER A 5 -9.000 -11.910 11.989 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.745 -11.630 11.125 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.282 -11.871 9.474 1.00 0.00 H new ATOM 0 HG SER A 5 -7.009 -9.627 9.990 1.00 0.00 H new ATOM 48 N SER A 6 -10.022 -12.161 8.847 1.00 0.00 N ATOM 49 CA SER A 6 -11.122 -11.838 7.945 1.00 0.00 C ATOM 50 C SER A 6 -11.065 -12.700 6.688 1.00 0.00 C ATOM 51 O SER A 6 -9.988 -12.988 6.167 1.00 0.00 O ATOM 52 CB SER A 6 -11.079 -10.357 7.565 1.00 0.00 C ATOM 53 OG SER A 6 -12.306 -9.942 6.991 1.00 0.00 O ATOM 0 H SER A 6 -9.260 -12.682 8.413 1.00 0.00 H new ATOM 0 HA SER A 6 -12.058 -12.045 8.464 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.867 -9.757 8.450 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.267 -10.183 6.860 1.00 0.00 H new ATOM 0 HG SER A 6 -12.253 -8.991 6.758 1.00 0.00 H new ATOM 59 N GLY A 7 -12.234 -13.109 6.204 1.00 0.00 N ATOM 60 CA GLY A 7 -12.296 -13.934 5.012 1.00 0.00 C ATOM 61 C GLY A 7 -13.102 -13.290 3.902 1.00 0.00 C ATOM 62 O GLY A 7 -12.723 -13.350 2.732 1.00 0.00 O ATOM 0 H GLY A 7 -13.139 -12.884 6.616 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.284 -14.129 4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.737 -14.899 5.264 1.00 0.00 H new ATOM 66 N THR A 8 -14.221 -12.671 4.268 1.00 0.00 N ATOM 67 CA THR A 8 -15.085 -12.015 3.295 1.00 0.00 C ATOM 68 C THR A 8 -14.273 -11.165 2.324 1.00 0.00 C ATOM 69 O THR A 8 -13.309 -10.509 2.714 1.00 0.00 O ATOM 70 CB THR A 8 -16.134 -11.124 3.986 1.00 0.00 C ATOM 71 OG1 THR A 8 -16.985 -10.519 3.006 1.00 0.00 O ATOM 72 CG2 THR A 8 -15.462 -10.042 4.818 1.00 0.00 C ATOM 0 H THR A 8 -14.550 -12.611 5.232 1.00 0.00 H new ATOM 0 HA THR A 8 -15.596 -12.804 2.743 1.00 0.00 H new ATOM 0 HB THR A 8 -16.731 -11.751 4.648 1.00 0.00 H new ATOM 0 HG1 THR A 8 -17.650 -9.955 3.454 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.223 -9.425 5.296 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.838 -10.506 5.582 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.843 -9.419 4.173 1.00 0.00 H new ATOM 80 N GLY A 9 -14.671 -11.182 1.055 1.00 0.00 N ATOM 81 CA GLY A 9 -13.969 -10.408 0.048 1.00 0.00 C ATOM 82 C GLY A 9 -12.534 -10.860 -0.135 1.00 0.00 C ATOM 83 O GLY A 9 -11.697 -10.659 0.743 1.00 0.00 O ATOM 0 H GLY A 9 -15.466 -11.718 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.497 -10.491 -0.902 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.982 -9.355 0.329 1.00 0.00 H new ATOM 87 N GLU A 10 -12.250 -11.474 -1.280 1.00 0.00 N ATOM 88 CA GLU A 10 -10.907 -11.959 -1.573 1.00 0.00 C ATOM 89 C GLU A 10 -10.160 -10.979 -2.474 1.00 0.00 C ATOM 90 O GLU A 10 -9.506 -11.379 -3.437 1.00 0.00 O ATOM 91 CB GLU A 10 -10.971 -13.334 -2.240 1.00 0.00 C ATOM 92 CG GLU A 10 -11.522 -14.424 -1.336 1.00 0.00 C ATOM 93 CD GLU A 10 -11.656 -15.758 -2.045 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.634 -16.262 -2.558 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.781 -16.297 -2.088 1.00 0.00 O ATOM 0 H GLU A 10 -12.932 -11.647 -2.019 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.366 -12.046 -0.631 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.592 -13.267 -3.133 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.970 -13.617 -2.567 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.867 -14.540 -0.472 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.497 -14.118 -0.958 1.00 0.00 H new ATOM 102 N ARG A 11 -10.262 -9.693 -2.153 1.00 0.00 N ATOM 103 CA ARG A 11 -9.599 -8.656 -2.933 1.00 0.00 C ATOM 104 C ARG A 11 -8.644 -7.846 -2.060 1.00 0.00 C ATOM 105 O ARG A 11 -8.738 -6.621 -1.989 1.00 0.00 O ATOM 106 CB ARG A 11 -10.633 -7.728 -3.571 1.00 0.00 C ATOM 107 CG ARG A 11 -11.652 -8.453 -4.435 1.00 0.00 C ATOM 108 CD ARG A 11 -12.850 -8.911 -3.619 1.00 0.00 C ATOM 109 NE ARG A 11 -13.464 -10.114 -4.175 1.00 0.00 N ATOM 110 CZ ARG A 11 -14.705 -10.499 -3.900 1.00 0.00 C ATOM 111 NH1 ARG A 11 -15.461 -9.780 -3.081 1.00 0.00 N ATOM 112 NH2 ARG A 11 -15.194 -11.606 -4.445 1.00 0.00 N ATOM 0 H ARG A 11 -10.798 -9.345 -1.358 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.022 -9.142 -3.720 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.157 -7.186 -2.784 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.116 -6.986 -4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.987 -7.793 -5.236 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.182 -9.315 -4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.537 -9.105 -2.593 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.590 -8.111 -3.581 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.910 -10.690 -4.809 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.090 -8.928 -2.660 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.414 -10.079 -2.872 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.617 -12.162 -5.076 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.147 -11.901 -4.233 1.00 0.00 H new ATOM 126 N HIS A 12 -7.724 -8.541 -1.397 1.00 0.00 N ATOM 127 CA HIS A 12 -6.752 -7.887 -0.528 1.00 0.00 C ATOM 128 C HIS A 12 -5.471 -7.564 -1.293 1.00 0.00 C ATOM 129 O HIS A 12 -4.784 -8.462 -1.779 1.00 0.00 O ATOM 130 CB HIS A 12 -6.432 -8.775 0.674 1.00 0.00 C ATOM 131 CG HIS A 12 -6.101 -8.006 1.916 1.00 0.00 C ATOM 132 ND1 HIS A 12 -6.879 -8.043 3.054 1.00 0.00 N ATOM 133 CD2 HIS A 12 -5.068 -7.177 2.195 1.00 0.00 C ATOM 134 CE1 HIS A 12 -6.340 -7.269 3.979 1.00 0.00 C ATOM 135 NE2 HIS A 12 -5.240 -6.732 3.483 1.00 0.00 N ATOM 0 H HIS A 12 -7.632 -9.556 -1.445 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.188 -6.953 -0.174 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.286 -9.423 0.874 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.592 -9.423 0.423 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -7.737 -8.584 3.164 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.259 -6.914 1.529 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.732 -7.104 4.972 1.00 0.00 H new ATOM 143 N TYR A 13 -5.158 -6.277 -1.395 1.00 0.00 N ATOM 144 CA TYR A 13 -3.962 -5.836 -2.103 1.00 0.00 C ATOM 145 C TYR A 13 -2.841 -5.503 -1.124 1.00 0.00 C ATOM 146 O TYR A 13 -3.041 -4.757 -0.166 1.00 0.00 O ATOM 147 CB TYR A 13 -4.278 -4.616 -2.969 1.00 0.00 C ATOM 148 CG TYR A 13 -5.439 -4.828 -3.914 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.732 -4.988 -3.432 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.243 -4.867 -5.289 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.796 -5.182 -4.292 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.301 -5.059 -6.156 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.575 -5.217 -5.653 1.00 0.00 C ATOM 154 OH TYR A 13 -8.633 -5.409 -6.512 1.00 0.00 O ATOM 0 H TYR A 13 -5.715 -5.521 -0.997 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.628 -6.652 -2.744 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.499 -3.768 -2.321 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.393 -4.353 -3.548 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.909 -4.960 -2.367 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.246 -4.745 -5.687 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.795 -5.306 -3.901 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.131 -5.085 -7.222 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.308 -5.407 -7.437 1.00 0.00 H new ATOM 164 N GLU A 14 -1.660 -6.061 -1.373 1.00 0.00 N ATOM 165 CA GLU A 14 -0.507 -5.823 -0.513 1.00 0.00 C ATOM 166 C GLU A 14 0.454 -4.825 -1.155 1.00 0.00 C ATOM 167 O GLU A 14 0.448 -4.635 -2.372 1.00 0.00 O ATOM 168 CB GLU A 14 0.222 -7.137 -0.226 1.00 0.00 C ATOM 169 CG GLU A 14 0.921 -7.162 1.123 1.00 0.00 C ATOM 170 CD GLU A 14 1.260 -8.569 1.578 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.321 -9.355 1.822 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.463 -8.883 1.690 1.00 0.00 O ATOM 0 H GLU A 14 -1.477 -6.680 -2.163 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.867 -5.402 0.426 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.494 -7.957 -0.270 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.958 -7.314 -1.011 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.836 -6.572 1.065 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.282 -6.687 1.868 1.00 0.00 H new ATOM 179 N CYS A 15 1.277 -4.190 -0.328 1.00 0.00 N ATOM 180 CA CYS A 15 2.243 -3.212 -0.813 1.00 0.00 C ATOM 181 C CYS A 15 3.558 -3.887 -1.193 1.00 0.00 C ATOM 182 O CYS A 15 4.270 -4.410 -0.336 1.00 0.00 O ATOM 183 CB CYS A 15 2.496 -2.143 0.253 1.00 0.00 C ATOM 184 SG CYS A 15 3.663 -0.842 -0.261 1.00 0.00 S ATOM 0 H CYS A 15 1.294 -4.335 0.681 1.00 0.00 H new ATOM 0 HA CYS A 15 1.828 -2.739 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.546 -1.679 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.879 -2.625 1.152 1.00 0.00 H new ATOM 189 N SER A 16 3.873 -3.870 -2.484 1.00 0.00 N ATOM 190 CA SER A 16 5.100 -4.483 -2.980 1.00 0.00 C ATOM 191 C SER A 16 6.327 -3.766 -2.427 1.00 0.00 C ATOM 192 O SER A 16 7.459 -4.201 -2.635 1.00 0.00 O ATOM 193 CB SER A 16 5.126 -4.458 -4.509 1.00 0.00 C ATOM 194 OG SER A 16 4.041 -5.192 -5.050 1.00 0.00 O ATOM 0 H SER A 16 3.296 -3.438 -3.206 1.00 0.00 H new ATOM 0 HA SER A 16 5.122 -5.519 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.082 -3.427 -4.860 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.067 -4.877 -4.867 1.00 0.00 H new ATOM 0 HG SER A 16 4.079 -5.159 -6.029 1.00 0.00 H new ATOM 200 N GLU A 17 6.093 -2.664 -1.721 1.00 0.00 N ATOM 201 CA GLU A 17 7.180 -1.885 -1.139 1.00 0.00 C ATOM 202 C GLU A 17 7.581 -2.443 0.223 1.00 0.00 C ATOM 203 O GLU A 17 8.751 -2.742 0.465 1.00 0.00 O ATOM 204 CB GLU A 17 6.768 -0.418 -1.000 1.00 0.00 C ATOM 205 CG GLU A 17 7.942 0.547 -1.001 1.00 0.00 C ATOM 206 CD GLU A 17 8.991 0.188 -2.035 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.631 0.060 -3.225 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.171 0.036 -1.657 1.00 0.00 O ATOM 0 H GLU A 17 5.161 -2.291 -1.538 1.00 0.00 H new ATOM 0 HA GLU A 17 8.039 -1.952 -1.807 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.095 -0.159 -1.818 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.207 -0.293 -0.074 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.578 1.556 -1.194 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.400 0.557 -0.012 1.00 0.00 H new ATOM 215 N CYS A 18 6.601 -2.582 1.110 1.00 0.00 N ATOM 216 CA CYS A 18 6.849 -3.103 2.449 1.00 0.00 C ATOM 217 C CYS A 18 6.199 -4.472 2.629 1.00 0.00 C ATOM 218 O CYS A 18 6.833 -5.415 3.100 1.00 0.00 O ATOM 219 CB CYS A 18 6.318 -2.131 3.504 1.00 0.00 C ATOM 220 SG CYS A 18 4.556 -1.712 3.309 1.00 0.00 S ATOM 0 H CYS A 18 5.627 -2.341 0.925 1.00 0.00 H new ATOM 0 HA CYS A 18 7.926 -3.212 2.575 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.470 -2.565 4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.905 -1.213 3.465 1.00 0.00 H new ATOM 225 N GLY A 19 4.929 -4.572 2.250 1.00 0.00 N ATOM 226 CA GLY A 19 4.214 -5.828 2.377 1.00 0.00 C ATOM 227 C GLY A 19 2.916 -5.681 3.146 1.00 0.00 C ATOM 228 O GLY A 19 2.318 -6.673 3.566 1.00 0.00 O ATOM 0 H GLY A 19 4.382 -3.806 1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.001 -6.224 1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.851 -6.556 2.880 1.00 0.00 H new ATOM 232 N LYS A 20 2.478 -4.441 3.333 1.00 0.00 N ATOM 233 CA LYS A 20 1.243 -4.166 4.058 1.00 0.00 C ATOM 234 C LYS A 20 0.026 -4.570 3.231 1.00 0.00 C ATOM 235 O LYS A 20 -0.106 -4.178 2.072 1.00 0.00 O ATOM 236 CB LYS A 20 1.159 -2.682 4.418 1.00 0.00 C ATOM 237 CG LYS A 20 0.169 -2.381 5.531 1.00 0.00 C ATOM 238 CD LYS A 20 0.537 -1.109 6.276 1.00 0.00 C ATOM 239 CE LYS A 20 -0.063 -1.088 7.673 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.414 -0.463 7.688 1.00 0.00 N ATOM 0 H LYS A 20 2.960 -3.609 2.992 1.00 0.00 H new ATOM 0 HA LYS A 20 1.249 -4.756 4.975 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.147 -2.333 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.877 -2.117 3.530 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.832 -2.281 5.112 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.140 -3.217 6.229 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.622 -1.027 6.344 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.186 -0.243 5.715 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.130 -2.107 8.054 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.598 -0.539 8.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.788 -0.468 8.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.347 0.518 7.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.052 -1.001 7.068 1.00 0.00 H new ATOM 254 N ALA A 21 -0.861 -5.353 3.836 1.00 0.00 N ATOM 255 CA ALA A 21 -2.069 -5.805 3.156 1.00 0.00 C ATOM 256 C ALA A 21 -3.224 -4.837 3.387 1.00 0.00 C ATOM 257 O ALA A 21 -3.402 -4.318 4.489 1.00 0.00 O ATOM 258 CB ALA A 21 -2.447 -7.202 3.627 1.00 0.00 C ATOM 0 H ALA A 21 -0.766 -5.687 4.795 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.864 -5.836 2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.351 -7.528 3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.634 -7.893 3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.628 -7.187 4.702 1.00 0.00 H new ATOM 264 N PHE A 22 -4.007 -4.597 2.340 1.00 0.00 N ATOM 265 CA PHE A 22 -5.144 -3.689 2.428 1.00 0.00 C ATOM 266 C PHE A 22 -6.395 -4.324 1.826 1.00 0.00 C ATOM 267 O PHE A 22 -6.308 -5.176 0.942 1.00 0.00 O ATOM 268 CB PHE A 22 -4.831 -2.375 1.710 1.00 0.00 C ATOM 269 CG PHE A 22 -3.613 -1.676 2.244 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.699 -0.862 3.362 1.00 0.00 C ATOM 271 CD2 PHE A 22 -2.383 -1.833 1.627 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.580 -0.218 3.856 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.260 -1.192 2.116 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.359 -0.382 3.231 1.00 0.00 C ATOM 0 H PHE A 22 -3.875 -5.019 1.421 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.332 -3.484 3.482 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.689 -2.575 0.648 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.690 -1.709 1.797 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.652 -0.729 3.853 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.300 -2.463 0.754 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.660 0.412 4.729 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.306 -1.324 1.627 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.484 0.122 3.613 1.00 0.00 H new ATOM 284 N ALA A 23 -7.557 -3.904 2.314 1.00 0.00 N ATOM 285 CA ALA A 23 -8.826 -4.430 1.825 1.00 0.00 C ATOM 286 C ALA A 23 -9.195 -3.811 0.481 1.00 0.00 C ATOM 287 O ALA A 23 -9.620 -4.510 -0.439 1.00 0.00 O ATOM 288 CB ALA A 23 -9.928 -4.180 2.843 1.00 0.00 C ATOM 0 H ALA A 23 -7.646 -3.201 3.048 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.715 -5.505 1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.870 -4.578 2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.676 -4.674 3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.029 -3.108 3.014 1.00 0.00 H new ATOM 294 N ARG A 24 -9.030 -2.496 0.375 1.00 0.00 N ATOM 295 CA ARG A 24 -9.348 -1.784 -0.857 1.00 0.00 C ATOM 296 C ARG A 24 -8.083 -1.494 -1.659 1.00 0.00 C ATOM 297 O ARG A 24 -6.993 -1.379 -1.100 1.00 0.00 O ATOM 298 CB ARG A 24 -10.075 -0.475 -0.541 1.00 0.00 C ATOM 299 CG ARG A 24 -11.170 -0.623 0.504 1.00 0.00 C ATOM 300 CD ARG A 24 -11.364 0.662 1.293 1.00 0.00 C ATOM 301 NE ARG A 24 -12.731 0.798 1.790 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.739 1.249 1.052 1.00 0.00 C ATOM 303 NH1 ARG A 24 -13.535 1.607 -0.208 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.955 1.344 1.576 1.00 0.00 N ATOM 0 H ARG A 24 -8.678 -1.903 1.127 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.000 -2.419 -1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.349 0.259 -0.192 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.511 -0.081 -1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.106 -0.896 0.016 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.917 -1.435 1.186 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.669 0.680 2.133 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.122 1.516 0.660 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.922 0.532 2.756 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.602 1.536 -0.614 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.311 1.953 -0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.115 1.071 2.546 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.729 1.690 1.009 1.00 0.00 H new ATOM 318 N LYS A 25 -8.237 -1.378 -2.974 1.00 0.00 N ATOM 319 CA LYS A 25 -7.108 -1.102 -3.855 1.00 0.00 C ATOM 320 C LYS A 25 -6.557 0.300 -3.610 1.00 0.00 C ATOM 321 O LYS A 25 -5.349 0.486 -3.471 1.00 0.00 O ATOM 322 CB LYS A 25 -7.530 -1.246 -5.319 1.00 0.00 C ATOM 323 CG LYS A 25 -6.439 -0.871 -6.306 1.00 0.00 C ATOM 324 CD LYS A 25 -5.391 -1.965 -6.422 1.00 0.00 C ATOM 325 CE LYS A 25 -4.217 -1.524 -7.282 1.00 0.00 C ATOM 326 NZ LYS A 25 -4.522 -1.632 -8.736 1.00 0.00 N ATOM 0 H LYS A 25 -9.133 -1.471 -3.453 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.323 -1.826 -3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.834 -2.277 -5.501 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.403 -0.619 -5.500 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.881 -0.684 -7.285 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.964 0.057 -5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.034 -2.235 -5.428 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.843 -2.859 -6.852 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.958 -0.493 -7.041 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.345 -2.135 -7.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.697 -1.322 -9.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.745 -2.620 -8.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.338 -1.029 -8.965 1.00 0.00 H new ATOM 340 N SER A 26 -7.452 1.281 -3.557 1.00 0.00 N ATOM 341 CA SER A 26 -7.055 2.666 -3.331 1.00 0.00 C ATOM 342 C SER A 26 -6.283 2.803 -2.022 1.00 0.00 C ATOM 343 O SER A 26 -5.140 3.261 -2.005 1.00 0.00 O ATOM 344 CB SER A 26 -8.286 3.575 -3.308 1.00 0.00 C ATOM 345 OG SER A 26 -8.084 4.684 -2.450 1.00 0.00 O ATOM 0 H SER A 26 -8.457 1.143 -3.667 1.00 0.00 H new ATOM 0 HA SER A 26 -6.404 2.970 -4.151 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.502 3.926 -4.317 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.155 3.007 -2.976 1.00 0.00 H new ATOM 0 HG SER A 26 -8.884 5.250 -2.454 1.00 0.00 H new ATOM 351 N THR A 27 -6.917 2.403 -0.924 1.00 0.00 N ATOM 352 CA THR A 27 -6.293 2.481 0.391 1.00 0.00 C ATOM 353 C THR A 27 -4.799 2.189 0.308 1.00 0.00 C ATOM 354 O THR A 27 -3.983 2.906 0.889 1.00 0.00 O ATOM 355 CB THR A 27 -6.943 1.496 1.381 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.236 1.973 1.769 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.072 1.316 2.615 1.00 0.00 C ATOM 0 H THR A 27 -7.863 2.021 -0.920 1.00 0.00 H new ATOM 0 HA THR A 27 -6.442 3.499 0.752 1.00 0.00 H new ATOM 0 HB THR A 27 -7.046 0.531 0.885 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.575 1.431 2.512 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.551 0.616 3.300 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.098 0.925 2.319 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.941 2.278 3.112 1.00 0.00 H new ATOM 365 N LEU A 28 -4.446 1.134 -0.417 1.00 0.00 N ATOM 366 CA LEU A 28 -3.048 0.748 -0.577 1.00 0.00 C ATOM 367 C LEU A 28 -2.248 1.863 -1.242 1.00 0.00 C ATOM 368 O LEU A 28 -1.147 2.196 -0.803 1.00 0.00 O ATOM 369 CB LEU A 28 -2.944 -0.534 -1.405 1.00 0.00 C ATOM 370 CG LEU A 28 -1.559 -0.861 -1.964 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.544 -0.984 -0.838 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.604 -2.142 -2.785 1.00 0.00 C ATOM 0 H LEU A 28 -5.108 0.530 -0.904 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.631 0.568 0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.271 -1.370 -0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.643 -0.462 -2.239 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.250 -0.045 -2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.436 -1.217 -1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.491 -0.042 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.848 -1.781 -0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.610 -2.359 -3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.935 -2.967 -2.154 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.300 -2.018 -3.615 1.00 0.00 H new ATOM 384 N ILE A 29 -2.809 2.437 -2.300 1.00 0.00 N ATOM 385 CA ILE A 29 -2.149 3.517 -3.023 1.00 0.00 C ATOM 386 C ILE A 29 -1.803 4.672 -2.090 1.00 0.00 C ATOM 387 O ILE A 29 -0.669 5.150 -2.072 1.00 0.00 O ATOM 388 CB ILE A 29 -3.029 4.046 -4.172 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.943 3.112 -5.380 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.607 5.457 -4.555 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.776 1.857 -5.235 1.00 0.00 C ATOM 0 H ILE A 29 -3.719 2.172 -2.676 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.231 3.102 -3.440 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.065 4.077 -3.833 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.266 3.652 -6.270 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.902 2.831 -5.538 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.238 5.817 -5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.714 6.116 -3.693 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.566 5.450 -4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.667 1.242 -6.129 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.438 1.295 -4.364 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.824 2.129 -5.108 1.00 0.00 H new ATOM 403 N MET A 30 -2.787 5.115 -1.315 1.00 0.00 N ATOM 404 CA MET A 30 -2.586 6.212 -0.376 1.00 0.00 C ATOM 405 C MET A 30 -1.428 5.912 0.571 1.00 0.00 C ATOM 406 O MET A 30 -0.631 6.794 0.893 1.00 0.00 O ATOM 407 CB MET A 30 -3.863 6.467 0.426 1.00 0.00 C ATOM 408 CG MET A 30 -5.126 6.450 -0.420 1.00 0.00 C ATOM 409 SD MET A 30 -4.919 7.309 -1.992 1.00 0.00 S ATOM 410 CE MET A 30 -5.715 6.160 -3.112 1.00 0.00 C ATOM 0 H MET A 30 -3.732 4.731 -1.319 1.00 0.00 H new ATOM 0 HA MET A 30 -2.341 7.107 -0.949 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.949 5.712 1.207 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.782 7.433 0.924 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.418 5.417 -0.610 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.939 6.913 0.139 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.182 6.150 -4.062 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.702 5.160 -2.678 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.747 6.470 -3.278 1.00 0.00 H new ATOM 420 N HIS A 31 -1.341 4.662 1.014 1.00 0.00 N ATOM 421 CA HIS A 31 -0.280 4.245 1.924 1.00 0.00 C ATOM 422 C HIS A 31 1.079 4.296 1.234 1.00 0.00 C ATOM 423 O HIS A 31 2.023 4.898 1.745 1.00 0.00 O ATOM 424 CB HIS A 31 -0.549 2.832 2.443 1.00 0.00 C ATOM 425 CG HIS A 31 0.695 2.076 2.793 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.171 1.966 4.082 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.561 1.387 2.014 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.278 1.244 4.081 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.536 0.880 2.838 1.00 0.00 N ATOM 0 H HIS A 31 -1.992 3.920 0.758 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.266 4.936 2.767 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.187 2.893 3.324 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.102 2.275 1.687 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.737 2.378 4.908 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.497 1.260 0.943 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.871 0.994 4.949 1.00 0.00 H new ATOM 437 N GLN A 32 1.171 3.660 0.070 1.00 0.00 N ATOM 438 CA GLN A 32 2.415 3.633 -0.689 1.00 0.00 C ATOM 439 C GLN A 32 3.113 4.988 -0.640 1.00 0.00 C ATOM 440 O GLN A 32 4.334 5.074 -0.779 1.00 0.00 O ATOM 441 CB GLN A 32 2.143 3.238 -2.142 1.00 0.00 C ATOM 442 CG GLN A 32 1.697 1.794 -2.307 1.00 0.00 C ATOM 443 CD GLN A 32 1.501 1.407 -3.759 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.039 2.209 -4.571 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.854 0.171 -4.095 1.00 0.00 N ATOM 0 H GLN A 32 0.399 3.157 -0.367 1.00 0.00 H new ATOM 0 HA GLN A 32 3.071 2.891 -0.235 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.376 3.895 -2.551 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.047 3.400 -2.729 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.439 1.135 -1.856 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.764 1.642 -1.765 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.233 -0.461 -3.390 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.746 -0.146 -5.058 1.00 0.00 H new ATOM 454 N ARG A 33 2.331 6.044 -0.442 1.00 0.00 N ATOM 455 CA ARG A 33 2.874 7.395 -0.376 1.00 0.00 C ATOM 456 C ARG A 33 3.999 7.480 0.651 1.00 0.00 C ATOM 457 O ARG A 33 5.051 8.063 0.388 1.00 0.00 O ATOM 458 CB ARG A 33 1.771 8.395 -0.024 1.00 0.00 C ATOM 459 CG ARG A 33 0.603 8.380 -0.997 1.00 0.00 C ATOM 460 CD ARG A 33 -0.539 9.257 -0.509 1.00 0.00 C ATOM 461 NE ARG A 33 -0.172 10.671 -0.484 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.058 11.659 -0.428 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.356 11.389 -0.389 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.647 12.920 -0.409 1.00 0.00 N ATOM 0 H ARG A 33 1.319 5.990 -0.324 1.00 0.00 H new ATOM 0 HA ARG A 33 3.281 7.644 -1.356 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.401 8.178 0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.197 9.398 0.004 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.938 8.727 -1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.249 7.357 -1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.405 9.119 -1.157 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.836 8.942 0.491 1.00 0.00 H new ATOM 0 HE ARG A 33 0.819 10.913 -0.511 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.676 10.421 -0.402 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.034 12.150 -0.346 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.350 13.132 -0.437 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.328 13.678 -0.366 1.00 0.00 H new ATOM 478 N ILE A 34 3.769 6.894 1.822 1.00 0.00 N ATOM 479 CA ILE A 34 4.763 6.903 2.888 1.00 0.00 C ATOM 480 C ILE A 34 6.147 6.551 2.353 1.00 0.00 C ATOM 481 O ILE A 34 7.161 7.032 2.860 1.00 0.00 O ATOM 482 CB ILE A 34 4.393 5.916 4.011 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.609 4.475 3.545 1.00 0.00 C ATOM 484 CG2 ILE A 34 2.950 6.126 4.447 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.310 3.444 4.610 1.00 0.00 C ATOM 0 H ILE A 34 2.904 6.408 2.056 1.00 0.00 H new ATOM 0 HA ILE A 34 4.780 7.914 3.295 1.00 0.00 H new ATOM 0 HB ILE A 34 5.042 6.103 4.867 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.977 4.284 2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.642 4.359 3.218 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.704 5.421 5.241 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.826 7.145 4.814 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.286 5.963 3.598 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.485 2.446 4.209 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.960 3.609 5.469 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.269 3.533 4.921 1.00 0.00 H new ATOM 497 N HIS A 35 6.181 5.711 1.324 1.00 0.00 N ATOM 498 CA HIS A 35 7.441 5.296 0.717 1.00 0.00 C ATOM 499 C HIS A 35 7.969 6.371 -0.227 1.00 0.00 C ATOM 500 O HIS A 35 8.994 7.000 0.041 1.00 0.00 O ATOM 501 CB HIS A 35 7.258 3.980 -0.040 1.00 0.00 C ATOM 502 CG HIS A 35 6.897 2.826 0.843 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.709 2.377 1.863 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.804 2.028 0.855 1.00 0.00 C ATOM 505 CE1 HIS A 35 7.131 1.352 2.464 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.973 1.120 1.871 1.00 0.00 N ATOM 0 H HIS A 35 5.351 5.304 0.893 1.00 0.00 H new ATOM 0 HA HIS A 35 8.169 5.149 1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.480 4.108 -0.792 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.180 3.745 -0.572 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.614 2.774 2.114 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.956 2.093 0.189 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.536 0.798 3.298 1.00 0.00 H new ATOM 514 N THR A 36 7.264 6.578 -1.335 1.00 0.00 N ATOM 515 CA THR A 36 7.662 7.575 -2.320 1.00 0.00 C ATOM 516 C THR A 36 7.709 8.969 -1.704 1.00 0.00 C ATOM 517 O THR A 36 6.805 9.778 -1.906 1.00 0.00 O ATOM 518 CB THR A 36 6.702 7.591 -3.524 1.00 0.00 C ATOM 519 OG1 THR A 36 7.100 8.602 -4.456 1.00 0.00 O ATOM 520 CG2 THR A 36 5.272 7.846 -3.072 1.00 0.00 C ATOM 0 H THR A 36 6.413 6.067 -1.572 1.00 0.00 H new ATOM 0 HA THR A 36 8.659 7.298 -2.663 1.00 0.00 H new ATOM 0 HB THR A 36 6.746 6.615 -4.008 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.485 8.604 -5.219 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.612 7.853 -3.939 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.961 7.058 -2.386 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.217 8.810 -2.566 1.00 0.00 H new ATOM 528 N GLY A 37 8.771 9.242 -0.951 1.00 0.00 N ATOM 529 CA GLY A 37 8.916 10.540 -0.317 1.00 0.00 C ATOM 530 C GLY A 37 10.276 10.722 0.325 1.00 0.00 C ATOM 531 O GLY A 37 10.965 11.708 0.064 1.00 0.00 O ATOM 0 H GLY A 37 9.533 8.588 -0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.760 11.323 -1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.141 10.660 0.440 1.00 0.00 H new ATOM 535 N GLU A 38 10.664 9.771 1.169 1.00 0.00 N ATOM 536 CA GLU A 38 11.950 9.834 1.852 1.00 0.00 C ATOM 537 C GLU A 38 13.011 10.469 0.957 1.00 0.00 C ATOM 538 O GLU A 38 13.029 10.252 -0.254 1.00 0.00 O ATOM 539 CB GLU A 38 12.397 8.433 2.275 1.00 0.00 C ATOM 540 CG GLU A 38 11.793 7.973 3.591 1.00 0.00 C ATOM 541 CD GLU A 38 12.573 6.838 4.226 1.00 0.00 C ATOM 542 OE1 GLU A 38 13.660 7.103 4.782 1.00 0.00 O ATOM 543 OE2 GLU A 38 12.098 5.684 4.166 1.00 0.00 O ATOM 0 H GLU A 38 10.106 8.948 1.396 1.00 0.00 H new ATOM 0 HA GLU A 38 11.830 10.454 2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.127 7.723 1.493 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.484 8.417 2.358 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.755 8.814 4.283 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.765 7.653 3.422 1.00 0.00 H new ATOM 550 N LYS A 39 13.893 11.257 1.564 1.00 0.00 N ATOM 551 CA LYS A 39 14.958 11.924 0.825 1.00 0.00 C ATOM 552 C LYS A 39 16.082 10.950 0.491 1.00 0.00 C ATOM 553 O LYS A 39 16.418 10.060 1.273 1.00 0.00 O ATOM 554 CB LYS A 39 15.510 13.099 1.635 1.00 0.00 C ATOM 555 CG LYS A 39 14.482 14.180 1.918 1.00 0.00 C ATOM 556 CD LYS A 39 14.466 15.234 0.823 1.00 0.00 C ATOM 557 CE LYS A 39 15.679 16.148 0.912 1.00 0.00 C ATOM 558 NZ LYS A 39 15.526 17.357 0.056 1.00 0.00 N ATOM 0 H LYS A 39 13.891 11.449 2.566 1.00 0.00 H new ATOM 0 HA LYS A 39 14.538 12.299 -0.108 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.901 12.725 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.348 13.539 1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.493 13.729 2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.703 14.652 2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.447 14.747 -0.152 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.555 15.828 0.901 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.829 16.453 1.948 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.571 15.599 0.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.373 17.954 0.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.408 17.067 -0.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.690 17.895 0.361 1.00 0.00 H new ATOM 572 N PRO A 40 16.680 11.119 -0.698 1.00 0.00 N ATOM 573 CA PRO A 40 17.778 10.265 -1.161 1.00 0.00 C ATOM 574 C PRO A 40 19.063 10.493 -0.372 1.00 0.00 C ATOM 575 O PRO A 40 19.090 11.281 0.573 1.00 0.00 O ATOM 576 CB PRO A 40 17.965 10.688 -2.620 1.00 0.00 C ATOM 577 CG PRO A 40 17.455 12.086 -2.678 1.00 0.00 C ATOM 578 CD PRO A 40 16.332 12.159 -1.681 1.00 0.00 C ATOM 0 HA PRO A 40 17.551 9.206 -1.035 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.013 10.636 -2.916 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.411 10.036 -3.295 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.242 12.799 -2.432 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.104 12.332 -3.680 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.269 13.144 -1.218 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.367 11.964 -2.148 1.00 0.00 H new ATOM 586 N SER A 41 20.125 9.798 -0.766 1.00 0.00 N ATOM 587 CA SER A 41 21.412 9.922 -0.092 1.00 0.00 C ATOM 588 C SER A 41 21.961 11.339 -0.227 1.00 0.00 C ATOM 589 O SER A 41 21.574 12.084 -1.127 1.00 0.00 O ATOM 590 CB SER A 41 22.413 8.919 -0.670 1.00 0.00 C ATOM 591 OG SER A 41 23.681 9.050 -0.052 1.00 0.00 O ATOM 0 H SER A 41 20.120 9.143 -1.548 1.00 0.00 H new ATOM 0 HA SER A 41 21.262 9.707 0.966 1.00 0.00 H new ATOM 0 HB2 SER A 41 22.039 7.905 -0.529 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.511 9.076 -1.744 1.00 0.00 H new ATOM 0 HG SER A 41 24.302 8.397 -0.438 1.00 0.00 H new ATOM 597 N GLY A 42 22.867 11.705 0.675 1.00 0.00 N ATOM 598 CA GLY A 42 23.455 13.031 0.640 1.00 0.00 C ATOM 599 C GLY A 42 24.888 13.017 0.145 1.00 0.00 C ATOM 600 O GLY A 42 25.527 11.968 0.058 1.00 0.00 O ATOM 0 H GLY A 42 23.204 11.107 1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.857 13.673 -0.006 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.423 13.466 1.639 1.00 0.00 H new ATOM 604 N PRO A 43 25.414 14.205 -0.190 1.00 0.00 N ATOM 605 CA PRO A 43 26.786 14.351 -0.686 1.00 0.00 C ATOM 606 C PRO A 43 27.825 14.087 0.398 1.00 0.00 C ATOM 607 O PRO A 43 27.825 14.737 1.443 1.00 0.00 O ATOM 608 CB PRO A 43 26.845 15.812 -1.138 1.00 0.00 C ATOM 609 CG PRO A 43 25.805 16.503 -0.325 1.00 0.00 C ATOM 610 CD PRO A 43 24.710 15.496 -0.111 1.00 0.00 C ATOM 0 HA PRO A 43 27.012 13.636 -1.477 1.00 0.00 H new ATOM 0 HB2 PRO A 43 27.832 16.240 -0.965 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.640 15.905 -2.205 1.00 0.00 H new ATOM 0 HG2 PRO A 43 26.215 16.842 0.626 1.00 0.00 H new ATOM 0 HG3 PRO A 43 25.428 17.385 -0.842 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.224 15.630 0.855 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.934 15.578 -0.872 1.00 0.00 H new ATOM 618 N SER A 44 28.710 13.129 0.142 1.00 0.00 N ATOM 619 CA SER A 44 29.753 12.777 1.098 1.00 0.00 C ATOM 620 C SER A 44 30.869 13.818 1.093 1.00 0.00 C ATOM 621 O SER A 44 30.980 14.620 0.166 1.00 0.00 O ATOM 622 CB SER A 44 30.328 11.396 0.772 1.00 0.00 C ATOM 623 OG SER A 44 30.817 11.348 -0.557 1.00 0.00 O ATOM 0 H SER A 44 28.726 12.583 -0.719 1.00 0.00 H new ATOM 0 HA SER A 44 29.307 12.752 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 44 31.133 11.160 1.468 1.00 0.00 H new ATOM 0 HB3 SER A 44 29.558 10.637 0.907 1.00 0.00 H new ATOM 0 HG SER A 44 31.180 10.456 -0.740 1.00 0.00 H new ATOM 629 N SER A 45 31.692 13.798 2.137 1.00 0.00 N ATOM 630 CA SER A 45 32.796 14.743 2.256 1.00 0.00 C ATOM 631 C SER A 45 33.827 14.516 1.155 1.00 0.00 C ATOM 632 O SER A 45 34.495 13.483 1.117 1.00 0.00 O ATOM 633 CB SER A 45 33.462 14.611 3.628 1.00 0.00 C ATOM 634 OG SER A 45 32.723 15.300 4.622 1.00 0.00 O ATOM 0 H SER A 45 31.615 13.139 2.911 1.00 0.00 H new ATOM 0 HA SER A 45 32.393 15.750 2.150 1.00 0.00 H new ATOM 0 HB2 SER A 45 33.544 13.558 3.896 1.00 0.00 H new ATOM 0 HB3 SER A 45 34.476 15.008 3.583 1.00 0.00 H new ATOM 0 HG SER A 45 33.168 15.199 5.489 1.00 0.00 H new ATOM 640 N GLY A 46 33.950 15.490 0.258 1.00 0.00 N ATOM 641 CA GLY A 46 34.900 15.378 -0.833 1.00 0.00 C ATOM 642 C GLY A 46 34.299 14.723 -2.061 1.00 0.00 C ATOM 643 O GLY A 46 34.909 13.808 -2.611 1.00 0.00 O ATOM 0 H GLY A 46 33.409 16.354 0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 46 35.265 16.371 -1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 46 35.762 14.799 -0.502 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.201 0.129 1.851 1.00 0.00 ZN