USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 330 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+ -173:sc= 0 (180deg=-0.0569) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.104 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 45:sc= 0.966 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.543 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.0474 (180deg=-0.826) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0442 X(o=-0.044,f=0) USER MOD Single : A 27 HIS : no HD1:sc=-0.00164 X(o=-0.0016,f=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.564 F(o=-1.4,f=-0.56) USER MOD Single : A 30 GLN : amide:sc= -0.606 K(o=-0.61,f=-3.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc=-0.00577 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 -5.598 29.681 -13.929 1.00 0.00 N ATOM 2 CA GLY A 1 -5.252 28.347 -13.473 1.00 0.00 C ATOM 3 C GLY A 1 -5.706 28.085 -12.051 1.00 0.00 C ATOM 4 O GLY A 1 -6.178 26.993 -11.734 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.374 29.771 -14.941 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.615 29.845 -13.784 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.054 30.384 -13.390 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.704 27.611 -14.137 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.172 28.213 -13.537 1.00 0.00 H new ATOM 8 N SER A 2 -5.562 29.088 -11.191 1.00 0.00 N ATOM 9 CA SER A 2 -5.956 28.958 -9.793 1.00 0.00 C ATOM 10 C SER A 2 -7.157 29.846 -9.482 1.00 0.00 C ATOM 11 O SER A 2 -7.208 30.499 -8.439 1.00 0.00 O ATOM 12 CB SER A 2 -4.787 29.323 -8.876 1.00 0.00 C ATOM 13 OG SER A 2 -3.940 28.207 -8.661 1.00 0.00 O ATOM 0 H SER A 2 -5.176 29.999 -11.438 1.00 0.00 H new ATOM 0 HA SER A 2 -6.238 27.920 -9.616 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.214 30.138 -9.318 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.169 29.683 -7.921 1.00 0.00 H new ATOM 0 HG SER A 2 -3.200 28.466 -8.073 1.00 0.00 H new ATOM 19 N SER A 3 -8.123 29.866 -10.395 1.00 0.00 N ATOM 20 CA SER A 3 -9.323 30.676 -10.222 1.00 0.00 C ATOM 21 C SER A 3 -9.773 30.675 -8.764 1.00 0.00 C ATOM 22 O SER A 3 -9.858 31.725 -8.128 1.00 0.00 O ATOM 23 CB SER A 3 -10.449 30.155 -11.116 1.00 0.00 C ATOM 24 OG SER A 3 -10.692 28.779 -10.881 1.00 0.00 O ATOM 0 H SER A 3 -8.098 29.330 -11.263 1.00 0.00 H new ATOM 0 HA SER A 3 -9.085 31.700 -10.510 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.359 30.725 -10.929 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.186 30.307 -12.163 1.00 0.00 H new ATOM 0 HG SER A 3 -11.417 28.471 -11.464 1.00 0.00 H new ATOM 30 N GLY A 4 -10.061 29.487 -8.241 1.00 0.00 N ATOM 31 CA GLY A 4 -10.500 29.370 -6.863 1.00 0.00 C ATOM 32 C GLY A 4 -9.380 28.949 -5.932 1.00 0.00 C ATOM 33 O GLY A 4 -8.202 29.100 -6.258 1.00 0.00 O ATOM 0 H GLY A 4 -9.998 28.604 -8.747 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.904 30.326 -6.531 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.310 28.644 -6.803 1.00 0.00 H new ATOM 37 N SER A 5 -9.746 28.423 -4.768 1.00 0.00 N ATOM 38 CA SER A 5 -8.763 27.984 -3.784 1.00 0.00 C ATOM 39 C SER A 5 -8.494 26.489 -3.914 1.00 0.00 C ATOM 40 O SER A 5 -9.082 25.676 -3.201 1.00 0.00 O ATOM 41 CB SER A 5 -9.249 28.305 -2.369 1.00 0.00 C ATOM 42 OG SER A 5 -9.491 29.693 -2.215 1.00 0.00 O ATOM 0 H SER A 5 -10.716 28.290 -4.483 1.00 0.00 H new ATOM 0 HA SER A 5 -7.833 28.520 -3.972 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.162 27.748 -2.160 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.504 27.980 -1.643 1.00 0.00 H new ATOM 0 HG SER A 5 -9.802 29.872 -1.303 1.00 0.00 H new ATOM 48 N SER A 6 -7.599 26.133 -4.831 1.00 0.00 N ATOM 49 CA SER A 6 -7.253 24.735 -5.059 1.00 0.00 C ATOM 50 C SER A 6 -6.350 24.210 -3.947 1.00 0.00 C ATOM 51 O SER A 6 -5.141 24.437 -3.955 1.00 0.00 O ATOM 52 CB SER A 6 -6.560 24.573 -6.413 1.00 0.00 C ATOM 53 OG SER A 6 -5.350 25.310 -6.457 1.00 0.00 O ATOM 0 H SER A 6 -7.101 26.793 -5.428 1.00 0.00 H new ATOM 0 HA SER A 6 -8.175 24.154 -5.059 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.354 23.518 -6.596 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.225 24.911 -7.208 1.00 0.00 H new ATOM 0 HG SER A 6 -4.847 25.163 -5.629 1.00 0.00 H new ATOM 59 N GLY A 7 -6.948 23.507 -2.990 1.00 0.00 N ATOM 60 CA GLY A 7 -6.184 22.961 -1.883 1.00 0.00 C ATOM 61 C GLY A 7 -6.967 21.934 -1.089 1.00 0.00 C ATOM 62 O GLY A 7 -7.831 22.287 -0.287 1.00 0.00 O ATOM 0 H GLY A 7 -7.948 23.306 -2.961 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.273 22.502 -2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.879 23.772 -1.221 1.00 0.00 H new ATOM 66 N SER A 8 -6.666 20.659 -1.314 1.00 0.00 N ATOM 67 CA SER A 8 -7.352 19.577 -0.617 1.00 0.00 C ATOM 68 C SER A 8 -6.365 18.741 0.193 1.00 0.00 C ATOM 69 O SER A 8 -5.158 18.974 0.154 1.00 0.00 O ATOM 70 CB SER A 8 -8.092 18.687 -1.617 1.00 0.00 C ATOM 71 OG SER A 8 -8.979 19.448 -2.418 1.00 0.00 O ATOM 0 H SER A 8 -5.952 20.350 -1.973 1.00 0.00 H new ATOM 0 HA SER A 8 -8.075 20.019 0.069 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.372 18.173 -2.254 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.649 17.918 -1.082 1.00 0.00 H new ATOM 0 HG SER A 8 -9.438 18.856 -3.050 1.00 0.00 H new ATOM 77 N GLY A 9 -6.890 17.765 0.928 1.00 0.00 N ATOM 78 CA GLY A 9 -6.043 16.909 1.738 1.00 0.00 C ATOM 79 C GLY A 9 -5.337 15.849 0.916 1.00 0.00 C ATOM 80 O GLY A 9 -5.966 14.911 0.426 1.00 0.00 O ATOM 0 H GLY A 9 -7.886 17.552 0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.301 17.519 2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.647 16.426 2.506 1.00 0.00 H new ATOM 84 N LYS A 10 -4.026 15.997 0.763 1.00 0.00 N ATOM 85 CA LYS A 10 -3.232 15.046 -0.005 1.00 0.00 C ATOM 86 C LYS A 10 -2.482 14.092 0.919 1.00 0.00 C ATOM 87 O LYS A 10 -2.045 14.476 2.004 1.00 0.00 O ATOM 88 CB LYS A 10 -2.240 15.786 -0.905 1.00 0.00 C ATOM 89 CG LYS A 10 -2.793 16.113 -2.281 1.00 0.00 C ATOM 90 CD LYS A 10 -1.787 16.887 -3.117 1.00 0.00 C ATOM 91 CE LYS A 10 -0.652 15.993 -3.592 1.00 0.00 C ATOM 92 NZ LYS A 10 0.056 16.573 -4.766 1.00 0.00 N ATOM 0 H LYS A 10 -3.490 16.768 1.161 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.912 14.463 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.938 16.712 -0.415 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.342 15.178 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.061 15.190 -2.795 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.707 16.697 -2.177 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.290 17.327 -3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.381 17.711 -2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.057 15.843 -2.778 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.048 15.012 -3.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.822 15.934 -5.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.615 16.693 -5.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.456 17.498 -4.508 1.00 0.00 H new ATOM 106 N LYS A 11 -2.335 12.845 0.482 1.00 0.00 N ATOM 107 CA LYS A 11 -1.635 11.836 1.268 1.00 0.00 C ATOM 108 C LYS A 11 -0.802 10.928 0.370 1.00 0.00 C ATOM 109 O LYS A 11 -1.055 10.799 -0.828 1.00 0.00 O ATOM 110 CB LYS A 11 -2.636 11.000 2.070 1.00 0.00 C ATOM 111 CG LYS A 11 -3.117 11.680 3.340 1.00 0.00 C ATOM 112 CD LYS A 11 -4.395 11.045 3.862 1.00 0.00 C ATOM 113 CE LYS A 11 -4.769 11.593 5.231 1.00 0.00 C ATOM 114 NZ LYS A 11 -5.519 12.875 5.129 1.00 0.00 N ATOM 0 H LYS A 11 -2.692 12.509 -0.413 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.965 12.349 1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.497 10.776 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.175 10.047 2.330 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.341 11.619 4.103 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.289 12.738 3.145 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.208 11.230 3.160 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.267 9.964 3.924 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.375 10.859 5.763 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.865 11.747 5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.755 13.216 6.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.932 13.583 4.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.395 12.723 4.589 1.00 0.00 H new ATOM 128 N PRO A 12 0.214 10.281 0.960 1.00 0.00 N ATOM 129 CA PRO A 12 1.103 9.371 0.231 1.00 0.00 C ATOM 130 C PRO A 12 0.400 8.085 -0.189 1.00 0.00 C ATOM 131 O PRO A 12 -0.189 8.012 -1.267 1.00 0.00 O ATOM 132 CB PRO A 12 2.210 9.070 1.244 1.00 0.00 C ATOM 133 CG PRO A 12 1.573 9.281 2.575 1.00 0.00 C ATOM 134 CD PRO A 12 0.573 10.387 2.384 1.00 0.00 C ATOM 0 HA PRO A 12 1.465 9.812 -0.698 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.577 8.049 1.138 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.065 9.732 1.105 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.086 8.370 2.923 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.316 9.552 3.325 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.297 10.258 3.028 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.002 11.361 2.619 1.00 0.00 H new ATOM 142 N TYR A 13 0.464 7.074 0.670 1.00 0.00 N ATOM 143 CA TYR A 13 -0.165 5.790 0.387 1.00 0.00 C ATOM 144 C TYR A 13 -1.272 5.492 1.394 1.00 0.00 C ATOM 145 O TYR A 13 -1.491 6.254 2.335 1.00 0.00 O ATOM 146 CB TYR A 13 0.877 4.670 0.414 1.00 0.00 C ATOM 147 CG TYR A 13 1.902 4.771 -0.694 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.064 5.513 -0.526 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.707 4.124 -1.908 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.003 5.608 -1.535 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.641 4.212 -2.922 1.00 0.00 C ATOM 152 CZ TYR A 13 3.787 4.956 -2.731 1.00 0.00 C ATOM 153 OH TYR A 13 4.719 5.047 -3.739 1.00 0.00 O ATOM 0 H TYR A 13 0.945 7.119 1.568 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.607 5.843 -0.608 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.390 4.686 1.375 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.368 3.709 0.340 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.237 6.024 0.409 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.810 3.542 -2.062 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.901 6.190 -1.388 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.475 3.701 -3.859 1.00 0.00 H new ATOM 0 HH TYR A 13 4.415 4.529 -4.513 1.00 0.00 H new ATOM 163 N GLU A 14 -1.967 4.378 1.187 1.00 0.00 N ATOM 164 CA GLU A 14 -3.052 3.980 2.076 1.00 0.00 C ATOM 165 C GLU A 14 -3.268 2.470 2.029 1.00 0.00 C ATOM 166 O GLU A 14 -3.525 1.901 0.967 1.00 0.00 O ATOM 167 CB GLU A 14 -4.346 4.703 1.695 1.00 0.00 C ATOM 168 CG GLU A 14 -4.704 4.574 0.224 1.00 0.00 C ATOM 169 CD GLU A 14 -3.871 5.482 -0.660 1.00 0.00 C ATOM 170 OE1 GLU A 14 -3.616 6.635 -0.255 1.00 0.00 O ATOM 171 OE2 GLU A 14 -3.475 5.039 -1.759 1.00 0.00 O ATOM 0 H GLU A 14 -1.798 3.736 0.413 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.774 4.259 3.092 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.164 4.306 2.296 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.250 5.759 1.946 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.565 3.540 -0.091 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.760 4.810 0.089 1.00 0.00 H new ATOM 178 N CYS A 15 -3.161 1.826 3.186 1.00 0.00 N ATOM 179 CA CYS A 15 -3.343 0.382 3.279 1.00 0.00 C ATOM 180 C CYS A 15 -4.767 -0.012 2.898 1.00 0.00 C ATOM 181 O CYS A 15 -5.611 0.844 2.635 1.00 0.00 O ATOM 182 CB CYS A 15 -3.029 -0.103 4.695 1.00 0.00 C ATOM 183 SG CYS A 15 -2.459 -1.831 4.780 1.00 0.00 S ATOM 0 H CYS A 15 -2.949 2.282 4.074 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.654 -0.092 2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.264 0.542 5.127 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.922 0.004 5.311 1.00 0.00 H new ATOM 188 N LYS A 16 -5.027 -1.315 2.872 1.00 0.00 N ATOM 189 CA LYS A 16 -6.348 -1.825 2.526 1.00 0.00 C ATOM 190 C LYS A 16 -7.026 -2.450 3.741 1.00 0.00 C ATOM 191 O LYS A 16 -8.244 -2.368 3.894 1.00 0.00 O ATOM 192 CB LYS A 16 -6.241 -2.857 1.401 1.00 0.00 C ATOM 193 CG LYS A 16 -5.880 -2.254 0.054 1.00 0.00 C ATOM 194 CD LYS A 16 -5.209 -3.273 -0.851 1.00 0.00 C ATOM 195 CE LYS A 16 -6.233 -4.109 -1.605 1.00 0.00 C ATOM 196 NZ LYS A 16 -5.587 -5.027 -2.584 1.00 0.00 N ATOM 0 H LYS A 16 -4.339 -2.037 3.087 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.955 -0.987 2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.489 -3.599 1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.191 -3.384 1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.780 -1.874 -0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.215 -1.403 0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.562 -2.759 -1.562 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.572 -3.927 -0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.821 -4.691 -0.895 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.926 -3.450 -2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.318 -5.579 -3.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.047 -4.471 -3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.945 -5.673 -2.082 1.00 0.00 H new ATOM 210 N GLU A 17 -6.228 -3.074 4.602 1.00 0.00 N ATOM 211 CA GLU A 17 -6.752 -3.712 5.804 1.00 0.00 C ATOM 212 C GLU A 17 -6.968 -2.687 6.914 1.00 0.00 C ATOM 213 O GLU A 17 -8.104 -2.366 7.264 1.00 0.00 O ATOM 214 CB GLU A 17 -5.797 -4.807 6.285 1.00 0.00 C ATOM 215 CG GLU A 17 -6.109 -5.316 7.682 1.00 0.00 C ATOM 216 CD GLU A 17 -7.294 -6.261 7.708 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.372 -7.138 6.822 1.00 0.00 O ATOM 218 OE2 GLU A 17 -8.144 -6.123 8.612 1.00 0.00 O ATOM 0 H GLU A 17 -5.217 -3.151 4.490 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.713 -4.162 5.556 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.834 -5.643 5.586 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.777 -4.422 6.267 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.233 -5.827 8.082 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.311 -4.468 8.337 1.00 0.00 H new ATOM 225 N CYS A 18 -5.871 -2.179 7.463 1.00 0.00 N ATOM 226 CA CYS A 18 -5.939 -1.191 8.534 1.00 0.00 C ATOM 227 C CYS A 18 -6.171 0.207 7.970 1.00 0.00 C ATOM 228 O CYS A 18 -6.585 1.117 8.689 1.00 0.00 O ATOM 229 CB CYS A 18 -4.650 -1.214 9.359 1.00 0.00 C ATOM 230 SG CYS A 18 -3.187 -0.593 8.468 1.00 0.00 S ATOM 0 H CYS A 18 -4.924 -2.435 7.185 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.780 -1.447 9.179 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.796 -0.615 10.258 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.457 -2.236 9.684 1.00 0.00 H new ATOM 235 N ARG A 19 -5.901 0.371 6.679 1.00 0.00 N ATOM 236 CA ARG A 19 -6.079 1.659 6.019 1.00 0.00 C ATOM 237 C ARG A 19 -5.168 2.716 6.635 1.00 0.00 C ATOM 238 O ARG A 19 -5.628 3.775 7.064 1.00 0.00 O ATOM 239 CB ARG A 19 -7.538 2.108 6.117 1.00 0.00 C ATOM 240 CG ARG A 19 -8.523 1.112 5.527 1.00 0.00 C ATOM 241 CD ARG A 19 -8.616 1.248 4.016 1.00 0.00 C ATOM 242 NE ARG A 19 -9.456 2.375 3.618 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.778 2.303 3.507 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.407 1.164 3.762 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.473 3.372 3.140 1.00 0.00 N ATOM 0 H ARG A 19 -5.558 -0.372 6.070 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.812 1.541 4.969 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.788 2.276 7.165 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.650 3.064 5.605 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.215 0.098 5.784 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.507 1.267 5.969 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.616 1.377 3.602 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.020 0.328 3.593 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.003 3.266 3.414 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.876 0.340 4.044 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.422 1.112 3.676 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.992 4.250 2.943 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.488 3.316 3.055 1.00 0.00 H new ATOM 259 N LYS A 20 -3.873 2.423 6.675 1.00 0.00 N ATOM 260 CA LYS A 20 -2.895 3.347 7.237 1.00 0.00 C ATOM 261 C LYS A 20 -2.029 3.956 6.139 1.00 0.00 C ATOM 262 O LYS A 20 -1.684 3.289 5.164 1.00 0.00 O ATOM 263 CB LYS A 20 -2.011 2.628 8.259 1.00 0.00 C ATOM 264 CG LYS A 20 -1.292 3.569 9.210 1.00 0.00 C ATOM 265 CD LYS A 20 -0.746 2.830 10.420 1.00 0.00 C ATOM 266 CE LYS A 20 -1.760 2.791 11.553 1.00 0.00 C ATOM 267 NZ LYS A 20 -2.639 1.591 11.470 1.00 0.00 N ATOM 0 H LYS A 20 -3.476 1.551 6.324 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.437 4.150 7.736 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.626 1.940 8.838 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.273 2.027 7.729 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.474 4.063 8.685 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.978 4.350 9.539 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.477 1.813 10.136 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.167 3.317 10.764 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.236 2.792 12.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.372 3.692 11.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.003 1.361 12.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.436 1.788 10.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.093 0.785 11.104 1.00 0.00 H new ATOM 281 N THR A 21 -1.678 5.228 6.305 1.00 0.00 N ATOM 282 CA THR A 21 -0.852 5.927 5.329 1.00 0.00 C ATOM 283 C THR A 21 0.630 5.758 5.642 1.00 0.00 C ATOM 284 O THR A 21 0.999 5.311 6.729 1.00 0.00 O ATOM 285 CB THR A 21 -1.187 7.430 5.283 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.066 8.000 6.590 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.597 7.653 4.755 1.00 0.00 C ATOM 0 H THR A 21 -1.953 5.795 7.107 1.00 0.00 H new ATOM 0 HA THR A 21 -1.068 5.484 4.357 1.00 0.00 H new ATOM 0 HB THR A 21 -0.482 7.917 4.609 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.279 8.956 6.551 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.812 8.721 4.731 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.677 7.244 3.748 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.313 7.153 5.407 1.00 0.00 H new ATOM 295 N PHE A 22 1.477 6.119 4.684 1.00 0.00 N ATOM 296 CA PHE A 22 2.921 6.007 4.858 1.00 0.00 C ATOM 297 C PHE A 22 3.654 7.025 3.989 1.00 0.00 C ATOM 298 O PHE A 22 3.561 6.990 2.762 1.00 0.00 O ATOM 299 CB PHE A 22 3.390 4.593 4.512 1.00 0.00 C ATOM 300 CG PHE A 22 2.597 3.515 5.194 1.00 0.00 C ATOM 301 CD1 PHE A 22 2.924 3.101 6.475 1.00 0.00 C ATOM 302 CD2 PHE A 22 1.524 2.915 4.554 1.00 0.00 C ATOM 303 CE1 PHE A 22 2.196 2.109 7.105 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.792 1.923 5.179 1.00 0.00 C ATOM 305 CZ PHE A 22 1.129 1.520 6.457 1.00 0.00 C ATOM 0 H PHE A 22 1.189 6.492 3.779 1.00 0.00 H new ATOM 0 HA PHE A 22 3.153 6.213 5.903 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.327 4.452 3.433 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.440 4.490 4.786 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.757 3.559 6.987 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.257 3.226 3.555 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.462 1.795 8.104 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.042 1.464 4.669 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.559 0.745 6.948 1.00 0.00 H new ATOM 315 N ILE A 23 4.382 7.930 4.635 1.00 0.00 N ATOM 316 CA ILE A 23 5.131 8.957 3.921 1.00 0.00 C ATOM 317 C ILE A 23 6.181 8.336 3.006 1.00 0.00 C ATOM 318 O ILE A 23 6.347 8.757 1.862 1.00 0.00 O ATOM 319 CB ILE A 23 5.825 9.927 4.896 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.791 10.603 5.800 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.625 10.968 4.128 1.00 0.00 C ATOM 322 CD1 ILE A 23 3.866 11.543 5.061 1.00 0.00 C ATOM 0 H ILE A 23 4.469 7.973 5.650 1.00 0.00 H new ATOM 0 HA ILE A 23 4.411 9.512 3.319 1.00 0.00 H new ATOM 0 HB ILE A 23 6.512 9.359 5.523 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.196 9.836 6.295 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.311 11.157 6.582 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.109 11.646 4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.383 10.471 3.523 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.957 11.535 3.479 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.160 11.986 5.764 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.451 12.332 4.588 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.319 10.990 4.298 1.00 0.00 H new ATOM 334 N GLN A 24 6.885 7.332 3.519 1.00 0.00 N ATOM 335 CA GLN A 24 7.918 6.652 2.746 1.00 0.00 C ATOM 336 C GLN A 24 7.407 5.319 2.208 1.00 0.00 C ATOM 337 O GLN A 24 6.822 4.525 2.945 1.00 0.00 O ATOM 338 CB GLN A 24 9.162 6.425 3.608 1.00 0.00 C ATOM 339 CG GLN A 24 10.067 7.642 3.702 1.00 0.00 C ATOM 340 CD GLN A 24 11.048 7.552 4.855 1.00 0.00 C ATOM 341 OE1 GLN A 24 12.263 7.556 4.653 1.00 0.00 O ATOM 342 NE2 GLN A 24 10.525 7.469 6.072 1.00 0.00 N ATOM 0 H GLN A 24 6.759 6.972 4.465 1.00 0.00 H new ATOM 0 HA GLN A 24 8.181 7.287 1.900 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.851 6.136 4.612 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.731 5.590 3.198 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.619 7.753 2.768 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.455 8.537 3.819 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.512 7.469 6.193 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.136 7.405 6.886 1.00 0.00 H new ATOM 351 N ILE A 25 7.632 5.082 0.921 1.00 0.00 N ATOM 352 CA ILE A 25 7.195 3.845 0.285 1.00 0.00 C ATOM 353 C ILE A 25 7.738 2.626 1.023 1.00 0.00 C ATOM 354 O ILE A 25 7.085 1.585 1.088 1.00 0.00 O ATOM 355 CB ILE A 25 7.642 3.781 -1.188 1.00 0.00 C ATOM 356 CG1 ILE A 25 7.256 2.433 -1.802 1.00 0.00 C ATOM 357 CG2 ILE A 25 9.142 4.008 -1.297 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.788 2.326 -2.150 1.00 0.00 C ATOM 0 H ILE A 25 8.114 5.730 0.298 1.00 0.00 H new ATOM 0 HA ILE A 25 6.106 3.836 0.326 1.00 0.00 H new ATOM 0 HB ILE A 25 7.134 4.571 -1.741 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.847 2.271 -2.703 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.514 1.637 -1.103 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.442 3.960 -2.344 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.392 4.989 -0.893 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.668 3.238 -0.733 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.587 1.345 -2.580 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.190 2.456 -1.248 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.528 3.099 -2.873 1.00 0.00 H new ATOM 370 N GLY A 26 8.937 2.763 1.579 1.00 0.00 N ATOM 371 CA GLY A 26 9.548 1.666 2.307 1.00 0.00 C ATOM 372 C GLY A 26 8.648 1.123 3.399 1.00 0.00 C ATOM 373 O GLY A 26 8.276 -0.051 3.382 1.00 0.00 O ATOM 0 H GLY A 26 9.497 3.615 1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.794 0.864 1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.486 2.004 2.748 1.00 0.00 H new ATOM 377 N HIS A 27 8.296 1.979 4.354 1.00 0.00 N ATOM 378 CA HIS A 27 7.434 1.578 5.461 1.00 0.00 C ATOM 379 C HIS A 27 6.251 0.757 4.958 1.00 0.00 C ATOM 380 O HIS A 27 5.832 -0.206 5.601 1.00 0.00 O ATOM 381 CB HIS A 27 6.932 2.809 6.215 1.00 0.00 C ATOM 382 CG HIS A 27 6.632 2.545 7.659 1.00 0.00 C ATOM 383 ND1 HIS A 27 7.435 2.990 8.688 1.00 0.00 N ATOM 384 CD2 HIS A 27 5.608 1.879 8.243 1.00 0.00 C ATOM 385 CE1 HIS A 27 6.919 2.608 9.843 1.00 0.00 C ATOM 386 NE2 HIS A 27 5.810 1.932 9.600 1.00 0.00 N ATOM 0 H HIS A 27 8.594 2.954 4.383 1.00 0.00 H new ATOM 0 HA HIS A 27 8.020 0.959 6.140 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.681 3.598 6.146 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.031 3.182 5.727 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.786 1.396 7.736 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.333 2.813 10.819 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.202 1.517 10.306 1.00 0.00 H new ATOM 394 N LEU A 28 5.717 1.143 3.805 1.00 0.00 N ATOM 395 CA LEU A 28 4.580 0.443 3.215 1.00 0.00 C ATOM 396 C LEU A 28 5.009 -0.903 2.641 1.00 0.00 C ATOM 397 O LEU A 28 4.389 -1.930 2.913 1.00 0.00 O ATOM 398 CB LEU A 28 3.942 1.299 2.119 1.00 0.00 C ATOM 399 CG LEU A 28 2.716 0.700 1.429 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.571 0.541 2.418 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.290 1.566 0.252 1.00 0.00 C ATOM 0 H LEU A 28 6.052 1.937 3.259 1.00 0.00 H new ATOM 0 HA LEU A 28 3.846 0.265 4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.658 2.257 2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.697 1.504 1.360 1.00 0.00 H new ATOM 0 HG LEU A 28 2.982 -0.287 1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.707 0.113 1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.879 -0.120 3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.305 1.516 2.827 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.416 1.124 -0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.042 2.566 0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.106 1.628 -0.468 1.00 0.00 H new ATOM 413 N ASN A 29 6.074 -0.890 1.846 1.00 0.00 N ATOM 414 CA ASN A 29 6.587 -2.110 1.234 1.00 0.00 C ATOM 415 C ASN A 29 6.525 -3.277 2.215 1.00 0.00 C ATOM 416 O ASN A 29 5.995 -4.341 1.895 1.00 0.00 O ATOM 417 CB ASN A 29 8.027 -1.902 0.762 1.00 0.00 C ATOM 418 CG ASN A 29 8.099 -1.370 -0.657 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.898 -0.328 -0.857 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 7.444 -1.889 -1.560 1.00 0.00 N flip ATOM 0 H ASN A 29 6.599 -0.048 1.611 1.00 0.00 H new ATOM 0 HA ASN A 29 5.961 -2.347 0.374 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.530 -1.206 1.434 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.566 -2.848 0.820 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.843 -2.688 -1.360 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.502 -1.520 -2.509 1.00 0.00 H new ATOM 427 N GLN A 30 7.069 -3.069 3.409 1.00 0.00 N ATOM 428 CA GLN A 30 7.076 -4.104 4.436 1.00 0.00 C ATOM 429 C GLN A 30 5.705 -4.227 5.094 1.00 0.00 C ATOM 430 O GLN A 30 5.188 -5.330 5.273 1.00 0.00 O ATOM 431 CB GLN A 30 8.136 -3.796 5.494 1.00 0.00 C ATOM 432 CG GLN A 30 8.371 -4.937 6.471 1.00 0.00 C ATOM 433 CD GLN A 30 9.073 -6.119 5.831 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.217 -6.183 4.610 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.514 -7.062 6.655 1.00 0.00 N ATOM 0 H GLN A 30 7.511 -2.193 3.689 1.00 0.00 H new ATOM 0 HA GLN A 30 7.316 -5.053 3.957 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.075 -3.556 4.996 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.835 -2.909 6.051 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.967 -4.576 7.309 1.00 0.00 H new ATOM 0 HG3 GLN A 30 7.414 -5.264 6.878 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.373 -6.967 7.661 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.994 -7.881 6.282 1.00 0.00 H new ATOM 444 N HIS A 31 5.122 -3.088 5.452 1.00 0.00 N ATOM 445 CA HIS A 31 3.810 -3.068 6.090 1.00 0.00 C ATOM 446 C HIS A 31 2.804 -3.888 5.289 1.00 0.00 C ATOM 447 O HIS A 31 1.812 -4.377 5.831 1.00 0.00 O ATOM 448 CB HIS A 31 3.313 -1.630 6.237 1.00 0.00 C ATOM 449 CG HIS A 31 1.946 -1.527 6.840 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.730 -1.341 8.189 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.720 -1.585 6.270 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.431 -1.290 8.423 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.205 -1.435 7.274 1.00 0.00 N ATOM 0 H HIS A 31 5.537 -2.167 5.311 1.00 0.00 H new ATOM 0 HA HIS A 31 3.908 -3.513 7.080 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.017 -1.073 6.855 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.305 -1.155 5.256 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.460 -1.256 8.896 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.508 -1.724 5.220 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.032 -1.153 9.389 1.00 0.00 H new ATOM 461 N LYS A 32 3.064 -4.034 3.994 1.00 0.00 N ATOM 462 CA LYS A 32 2.182 -4.794 3.117 1.00 0.00 C ATOM 463 C LYS A 32 2.428 -6.292 3.264 1.00 0.00 C ATOM 464 O LYS A 32 1.510 -7.099 3.112 1.00 0.00 O ATOM 465 CB LYS A 32 2.390 -4.373 1.660 1.00 0.00 C ATOM 466 CG LYS A 32 1.583 -3.150 1.259 1.00 0.00 C ATOM 467 CD LYS A 32 2.135 -2.507 -0.002 1.00 0.00 C ATOM 468 CE LYS A 32 1.677 -3.246 -1.251 1.00 0.00 C ATOM 469 NZ LYS A 32 2.093 -2.542 -2.495 1.00 0.00 N ATOM 0 H LYS A 32 3.879 -3.635 3.529 1.00 0.00 H new ATOM 0 HA LYS A 32 1.153 -4.582 3.406 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.448 -4.169 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.122 -5.205 1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.544 -3.436 1.098 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.592 -2.424 2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.811 -1.468 -0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.224 -2.500 0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.091 -4.254 -1.249 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.592 -3.347 -1.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.762 -3.077 -3.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.678 -1.589 -2.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.130 -2.468 -2.522 1.00 0.00 H new ATOM 483 N ARG A 33 3.671 -6.657 3.561 1.00 0.00 N ATOM 484 CA ARG A 33 4.036 -8.058 3.729 1.00 0.00 C ATOM 485 C ARG A 33 3.596 -8.575 5.096 1.00 0.00 C ATOM 486 O ARG A 33 3.023 -9.659 5.206 1.00 0.00 O ATOM 487 CB ARG A 33 5.547 -8.236 3.568 1.00 0.00 C ATOM 488 CG ARG A 33 6.029 -8.079 2.135 1.00 0.00 C ATOM 489 CD ARG A 33 7.467 -8.548 1.976 1.00 0.00 C ATOM 490 NE ARG A 33 7.736 -9.041 0.628 1.00 0.00 N ATOM 491 CZ ARG A 33 8.907 -9.539 0.248 1.00 0.00 C ATOM 492 NH1 ARG A 33 9.912 -9.612 1.110 1.00 0.00 N ATOM 493 NH2 ARG A 33 9.075 -9.968 -0.997 1.00 0.00 N ATOM 0 H ARG A 33 4.442 -6.002 3.690 1.00 0.00 H new ATOM 0 HA ARG A 33 3.524 -8.635 2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.059 -7.508 4.197 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.829 -9.224 3.931 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.383 -8.650 1.468 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.951 -7.034 1.836 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.144 -7.724 2.203 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.673 -9.338 2.699 1.00 0.00 H new ATOM 0 HE ARG A 33 6.983 -9.001 -0.059 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.787 -9.285 2.068 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.810 -9.995 0.815 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.304 -9.915 -1.663 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.975 -10.350 -1.288 1.00 0.00 H new ATOM 507 N VAL A 34 3.869 -7.792 6.135 1.00 0.00 N ATOM 508 CA VAL A 34 3.500 -8.170 7.494 1.00 0.00 C ATOM 509 C VAL A 34 2.013 -8.493 7.591 1.00 0.00 C ATOM 510 O VAL A 34 1.585 -9.235 8.475 1.00 0.00 O ATOM 511 CB VAL A 34 3.838 -7.052 8.498 1.00 0.00 C ATOM 512 CG1 VAL A 34 2.883 -5.879 8.333 1.00 0.00 C ATOM 513 CG2 VAL A 34 3.798 -7.586 9.922 1.00 0.00 C ATOM 0 H VAL A 34 4.344 -6.892 6.062 1.00 0.00 H new ATOM 0 HA VAL A 34 4.078 -9.060 7.743 1.00 0.00 H new ATOM 0 HB VAL A 34 4.849 -6.698 8.295 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.137 -5.099 9.051 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.966 -5.482 7.321 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.861 -6.214 8.509 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.039 -6.783 10.619 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.800 -7.968 10.140 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.526 -8.390 10.030 1.00 0.00 H new ATOM 523 N HIS A 35 1.231 -7.932 6.675 1.00 0.00 N ATOM 524 CA HIS A 35 -0.210 -8.161 6.656 1.00 0.00 C ATOM 525 C HIS A 35 -0.539 -9.497 5.997 1.00 0.00 C ATOM 526 O HIS A 35 -1.469 -9.595 5.196 1.00 0.00 O ATOM 527 CB HIS A 35 -0.919 -7.026 5.915 1.00 0.00 C ATOM 528 CG HIS A 35 -1.320 -5.890 6.805 1.00 0.00 C ATOM 529 ND1 HIS A 35 -1.823 -6.070 8.076 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.289 -4.552 6.600 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.086 -4.893 8.614 1.00 0.00 C ATOM 532 NE2 HIS A 35 -1.770 -3.955 7.740 1.00 0.00 N ATOM 0 H HIS A 35 1.570 -7.316 5.936 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.562 -8.187 7.687 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.262 -6.649 5.131 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.807 -7.423 5.423 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.969 -6.972 8.530 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.950 -4.048 5.707 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.491 -4.726 9.601 1.00 0.00 H new ATOM 540 N THR A 36 0.231 -10.526 6.339 1.00 0.00 N ATOM 541 CA THR A 36 0.024 -11.855 5.780 1.00 0.00 C ATOM 542 C THR A 36 0.031 -12.919 6.873 1.00 0.00 C ATOM 543 O THR A 36 0.913 -12.934 7.731 1.00 0.00 O ATOM 544 CB THR A 36 1.102 -12.201 4.736 1.00 0.00 C ATOM 545 OG1 THR A 36 0.734 -13.389 4.026 1.00 0.00 O ATOM 546 CG2 THR A 36 2.456 -12.400 5.402 1.00 0.00 C ATOM 0 H THR A 36 1.004 -10.463 7.001 1.00 0.00 H new ATOM 0 HA THR A 36 -0.951 -11.844 5.293 1.00 0.00 H new ATOM 0 HB THR A 36 1.178 -11.369 4.035 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.424 -13.601 3.363 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.202 -12.643 4.645 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.747 -11.484 5.916 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.391 -13.215 6.122 1.00 0.00 H new ATOM 554 N GLY A 37 -0.956 -13.808 6.834 1.00 0.00 N ATOM 555 CA GLY A 37 -1.044 -14.863 7.827 1.00 0.00 C ATOM 556 C GLY A 37 -2.129 -14.606 8.853 1.00 0.00 C ATOM 557 O GLY A 37 -3.181 -15.243 8.825 1.00 0.00 O ATOM 0 H GLY A 37 -1.697 -13.817 6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.238 -15.812 7.328 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.084 -14.961 8.335 1.00 0.00 H new ATOM 561 N GLU A 38 -1.872 -13.670 9.762 1.00 0.00 N ATOM 562 CA GLU A 38 -2.836 -13.332 10.803 1.00 0.00 C ATOM 563 C GLU A 38 -4.258 -13.330 10.248 1.00 0.00 C ATOM 564 O GLU A 38 -5.110 -14.098 10.694 1.00 0.00 O ATOM 565 CB GLU A 38 -2.510 -11.965 11.406 1.00 0.00 C ATOM 566 CG GLU A 38 -3.516 -11.503 12.447 1.00 0.00 C ATOM 567 CD GLU A 38 -3.033 -10.299 13.232 1.00 0.00 C ATOM 568 OE1 GLU A 38 -2.306 -10.495 14.229 1.00 0.00 O ATOM 569 OE2 GLU A 38 -3.381 -9.163 12.851 1.00 0.00 O ATOM 0 H GLU A 38 -1.006 -13.133 9.798 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.770 -14.090 11.583 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.521 -12.005 11.862 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.463 -11.226 10.606 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.456 -11.257 11.954 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.722 -12.322 13.136 1.00 0.00 H new ATOM 576 N ARG A 39 -4.505 -12.461 9.274 1.00 0.00 N ATOM 577 CA ARG A 39 -5.823 -12.357 8.659 1.00 0.00 C ATOM 578 C ARG A 39 -5.928 -13.267 7.439 1.00 0.00 C ATOM 579 O ARG A 39 -5.364 -12.975 6.384 1.00 0.00 O ATOM 580 CB ARG A 39 -6.108 -10.909 8.255 1.00 0.00 C ATOM 581 CG ARG A 39 -7.494 -10.703 7.667 1.00 0.00 C ATOM 582 CD ARG A 39 -8.551 -10.601 8.756 1.00 0.00 C ATOM 583 NE ARG A 39 -8.346 -9.435 9.611 1.00 0.00 N ATOM 584 CZ ARG A 39 -8.971 -9.254 10.769 1.00 0.00 C ATOM 585 NH1 ARG A 39 -9.837 -10.158 11.207 1.00 0.00 N ATOM 586 NH2 ARG A 39 -8.731 -8.167 11.491 1.00 0.00 N ATOM 0 H ARG A 39 -3.810 -11.819 8.893 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.564 -12.675 9.392 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.994 -10.268 9.129 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.362 -10.590 7.527 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.503 -9.796 7.063 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.735 -11.532 7.001 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.539 -10.546 8.298 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.532 -11.505 9.365 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.687 -8.721 9.302 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.024 -10.995 10.654 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.316 -10.017 12.097 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.066 -7.469 11.157 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.211 -8.029 12.380 1.00 0.00 H new ATOM 600 N SER A 40 -6.651 -14.372 7.591 1.00 0.00 N ATOM 601 CA SER A 40 -6.826 -15.327 6.504 1.00 0.00 C ATOM 602 C SER A 40 -7.403 -14.644 5.268 1.00 0.00 C ATOM 603 O SER A 40 -6.787 -14.640 4.202 1.00 0.00 O ATOM 604 CB SER A 40 -7.743 -16.470 6.943 1.00 0.00 C ATOM 605 OG SER A 40 -7.481 -17.648 6.201 1.00 0.00 O ATOM 0 H SER A 40 -7.125 -14.628 8.457 1.00 0.00 H new ATOM 0 HA SER A 40 -5.847 -15.733 6.250 1.00 0.00 H new ATOM 0 HB2 SER A 40 -7.601 -16.667 8.006 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.784 -16.177 6.810 1.00 0.00 H new ATOM 0 HG SER A 40 -8.079 -18.364 6.502 1.00 0.00 H new ATOM 611 N SER A 41 -8.591 -14.066 5.419 1.00 0.00 N ATOM 612 CA SER A 41 -9.255 -13.383 4.315 1.00 0.00 C ATOM 613 C SER A 41 -10.078 -12.203 4.823 1.00 0.00 C ATOM 614 O SER A 41 -10.667 -12.261 5.902 1.00 0.00 O ATOM 615 CB SER A 41 -10.156 -14.356 3.553 1.00 0.00 C ATOM 616 OG SER A 41 -9.424 -15.485 3.107 1.00 0.00 O ATOM 0 H SER A 41 -9.113 -14.057 6.295 1.00 0.00 H new ATOM 0 HA SER A 41 -8.487 -13.005 3.640 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.974 -14.680 4.197 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.605 -13.849 2.699 1.00 0.00 H new ATOM 0 HG SER A 41 -10.022 -16.093 2.624 1.00 0.00 H new ATOM 622 N GLY A 42 -10.112 -11.131 4.037 1.00 0.00 N ATOM 623 CA GLY A 42 -10.865 -9.952 4.423 1.00 0.00 C ATOM 624 C GLY A 42 -11.684 -9.387 3.279 1.00 0.00 C ATOM 625 O GLY A 42 -11.468 -8.261 2.830 1.00 0.00 O ATOM 0 H GLY A 42 -9.632 -11.058 3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.528 -10.203 5.251 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.177 -9.188 4.786 1.00 0.00 H new ATOM 629 N PRO A 43 -12.649 -10.180 2.789 1.00 0.00 N ATOM 630 CA PRO A 43 -13.522 -9.773 1.684 1.00 0.00 C ATOM 631 C PRO A 43 -14.496 -8.673 2.089 1.00 0.00 C ATOM 632 O PRO A 43 -15.327 -8.241 1.290 1.00 0.00 O ATOM 633 CB PRO A 43 -14.279 -11.058 1.339 1.00 0.00 C ATOM 634 CG PRO A 43 -14.264 -11.856 2.597 1.00 0.00 C ATOM 635 CD PRO A 43 -12.962 -11.533 3.277 1.00 0.00 C ATOM 0 HA PRO A 43 -12.957 -9.358 0.850 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -15.298 -10.843 1.019 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.795 -11.596 0.523 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -15.111 -11.598 3.233 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.339 -12.922 2.384 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.059 -11.556 4.362 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.182 -12.247 3.011 1.00 0.00 H new ATOM 643 N SER A 44 -14.389 -8.223 3.335 1.00 0.00 N ATOM 644 CA SER A 44 -15.263 -7.175 3.848 1.00 0.00 C ATOM 645 C SER A 44 -14.680 -5.794 3.565 1.00 0.00 C ATOM 646 O SER A 44 -13.462 -5.622 3.507 1.00 0.00 O ATOM 647 CB SER A 44 -15.479 -7.351 5.352 1.00 0.00 C ATOM 648 OG SER A 44 -16.417 -8.380 5.616 1.00 0.00 O ATOM 0 H SER A 44 -13.705 -8.568 4.008 1.00 0.00 H new ATOM 0 HA SER A 44 -16.223 -7.257 3.339 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.530 -7.587 5.834 1.00 0.00 H new ATOM 0 HB3 SER A 44 -15.831 -6.414 5.784 1.00 0.00 H new ATOM 0 HG SER A 44 -16.536 -8.474 6.584 1.00 0.00 H new ATOM 654 N SER A 45 -15.558 -4.812 3.389 1.00 0.00 N ATOM 655 CA SER A 45 -15.132 -3.446 3.108 1.00 0.00 C ATOM 656 C SER A 45 -15.264 -2.569 4.349 1.00 0.00 C ATOM 657 O SER A 45 -16.141 -2.784 5.184 1.00 0.00 O ATOM 658 CB SER A 45 -15.958 -2.857 1.963 1.00 0.00 C ATOM 659 OG SER A 45 -15.498 -3.326 0.708 1.00 0.00 O ATOM 0 H SER A 45 -16.569 -4.937 3.436 1.00 0.00 H new ATOM 0 HA SER A 45 -14.083 -3.473 2.814 1.00 0.00 H new ATOM 0 HB2 SER A 45 -17.007 -3.124 2.092 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.900 -1.769 1.991 1.00 0.00 H new ATOM 0 HG SER A 45 -16.043 -2.936 -0.007 1.00 0.00 H new ATOM 665 N GLY A 46 -14.383 -1.579 4.464 1.00 0.00 N ATOM 666 CA GLY A 46 -14.418 -0.684 5.606 1.00 0.00 C ATOM 667 C GLY A 46 -14.023 0.734 5.243 1.00 0.00 C ATOM 668 O GLY A 46 -14.579 1.286 4.295 1.00 0.00 O ATOM 0 H GLY A 46 -13.646 -1.381 3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.422 -0.681 6.031 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.746 -1.059 6.378 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -2.180 -2.096 7.122 1.00 0.00 ZN