USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 Set 1.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 ASN : amide:sc= -5.39! K(o=-5.4!,f=-2.1) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.185 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -174:sc= -0.627 USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= -1.61 (180deg=-1.61) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.215 X(o=-0.21,f=-0.022) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 68:sc= 0.198 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.34) 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 13.711 -2.893 1.475 1.00 0.00 N ATOM 2 CA GLY A 1 13.715 -4.206 0.858 1.00 0.00 C ATOM 3 C GLY A 1 12.315 -4.728 0.595 1.00 0.00 C ATOM 4 O GLY A 1 11.793 -4.594 -0.511 1.00 0.00 O ATOM 0 H1 GLY A 1 14.690 -2.581 1.634 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.230 -2.217 0.849 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.210 -2.939 2.385 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.265 -4.161 -0.082 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.245 -4.906 1.504 1.00 0.00 H new ATOM 8 N SER A 2 11.707 -5.325 1.615 1.00 0.00 N ATOM 9 CA SER A 2 10.362 -5.873 1.488 1.00 0.00 C ATOM 10 C SER A 2 9.311 -4.787 1.691 1.00 0.00 C ATOM 11 O SER A 2 8.301 -5.002 2.361 1.00 0.00 O ATOM 12 CB SER A 2 10.150 -7.000 2.502 1.00 0.00 C ATOM 13 OG SER A 2 10.568 -8.246 1.974 1.00 0.00 O ATOM 0 H SER A 2 12.125 -5.441 2.538 1.00 0.00 H new ATOM 0 HA SER A 2 10.254 -6.275 0.480 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.707 -6.783 3.414 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.097 -7.053 2.777 1.00 0.00 H new ATOM 0 HG SER A 2 10.424 -8.949 2.641 1.00 0.00 H new ATOM 19 N SER A 3 9.557 -3.618 1.108 1.00 0.00 N ATOM 20 CA SER A 3 8.635 -2.495 1.228 1.00 0.00 C ATOM 21 C SER A 3 7.211 -2.923 0.886 1.00 0.00 C ATOM 22 O SER A 3 6.927 -3.334 -0.239 1.00 0.00 O ATOM 23 CB SER A 3 9.070 -1.350 0.310 1.00 0.00 C ATOM 24 OG SER A 3 8.330 -0.172 0.579 1.00 0.00 O ATOM 0 H SER A 3 10.387 -3.424 0.548 1.00 0.00 H new ATOM 0 HA SER A 3 8.654 -2.150 2.262 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.134 -1.154 0.446 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.930 -1.641 -0.731 1.00 0.00 H new ATOM 0 HG SER A 3 8.628 0.545 -0.019 1.00 0.00 H new ATOM 30 N GLY A 4 6.318 -2.822 1.866 1.00 0.00 N ATOM 31 CA GLY A 4 4.934 -3.203 1.650 1.00 0.00 C ATOM 32 C GLY A 4 4.278 -3.740 2.906 1.00 0.00 C ATOM 33 O GLY A 4 4.864 -3.699 3.988 1.00 0.00 O ATOM 0 H GLY A 4 6.528 -2.483 2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.374 -2.339 1.292 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.887 -3.960 0.867 1.00 0.00 H new ATOM 37 N SER A 5 3.056 -4.245 2.764 1.00 0.00 N ATOM 38 CA SER A 5 2.317 -4.788 3.898 1.00 0.00 C ATOM 39 C SER A 5 1.250 -5.772 3.430 1.00 0.00 C ATOM 40 O SER A 5 0.869 -5.782 2.259 1.00 0.00 O ATOM 41 CB SER A 5 1.668 -3.658 4.700 1.00 0.00 C ATOM 42 OG SER A 5 0.737 -4.168 5.638 1.00 0.00 O ATOM 0 H SER A 5 2.557 -4.289 1.875 1.00 0.00 H new ATOM 0 HA SER A 5 3.022 -5.320 4.538 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.438 -3.088 5.220 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.165 -2.969 4.022 1.00 0.00 H new ATOM 0 HG SER A 5 0.338 -3.426 6.139 1.00 0.00 H new ATOM 48 N SER A 6 0.771 -6.600 4.353 1.00 0.00 N ATOM 49 CA SER A 6 -0.250 -7.591 4.035 1.00 0.00 C ATOM 50 C SER A 6 -1.473 -6.930 3.408 1.00 0.00 C ATOM 51 O SER A 6 -1.832 -5.805 3.756 1.00 0.00 O ATOM 52 CB SER A 6 -0.659 -8.355 5.296 1.00 0.00 C ATOM 53 OG SER A 6 -1.369 -9.537 4.968 1.00 0.00 O ATOM 0 H SER A 6 1.074 -6.604 5.327 1.00 0.00 H new ATOM 0 HA SER A 6 0.171 -8.292 3.314 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.229 -8.609 5.875 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.279 -7.718 5.926 1.00 0.00 H new ATOM 0 HG SER A 6 -1.618 -10.008 5.791 1.00 0.00 H new ATOM 59 N GLY A 7 -2.111 -7.638 2.480 1.00 0.00 N ATOM 60 CA GLY A 7 -3.287 -7.104 1.819 1.00 0.00 C ATOM 61 C GLY A 7 -4.322 -8.172 1.526 1.00 0.00 C ATOM 62 O GLY A 7 -3.979 -9.322 1.248 1.00 0.00 O ATOM 0 H GLY A 7 -1.834 -8.571 2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.733 -6.332 2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.990 -6.625 0.886 1.00 0.00 H new ATOM 66 N THR A 8 -5.595 -7.794 1.589 1.00 0.00 N ATOM 67 CA THR A 8 -6.684 -8.728 1.331 1.00 0.00 C ATOM 68 C THR A 8 -7.860 -8.030 0.658 1.00 0.00 C ATOM 69 O THR A 8 -8.197 -6.896 0.996 1.00 0.00 O ATOM 70 CB THR A 8 -7.173 -9.394 2.632 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.223 -10.322 2.342 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.670 -8.350 3.620 1.00 0.00 C ATOM 0 H THR A 8 -5.897 -6.847 1.817 1.00 0.00 H new ATOM 0 HA THR A 8 -6.291 -9.495 0.664 1.00 0.00 H new ATOM 0 HB THR A 8 -6.333 -9.925 3.081 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.527 -10.742 3.173 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.010 -8.843 4.530 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.859 -7.662 3.861 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.497 -7.795 3.178 1.00 0.00 H new ATOM 80 N GLY A 9 -8.482 -8.715 -0.297 1.00 0.00 N ATOM 81 CA GLY A 9 -9.614 -8.145 -1.002 1.00 0.00 C ATOM 82 C GLY A 9 -9.219 -7.525 -2.328 1.00 0.00 C ATOM 83 O GLY A 9 -8.106 -7.731 -2.809 1.00 0.00 O ATOM 0 H GLY A 9 -8.221 -9.655 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.359 -8.922 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.084 -7.387 -0.376 1.00 0.00 H new ATOM 87 N GLU A 10 -10.134 -6.764 -2.920 1.00 0.00 N ATOM 88 CA GLU A 10 -9.875 -6.114 -4.199 1.00 0.00 C ATOM 89 C GLU A 10 -10.059 -4.603 -4.090 1.00 0.00 C ATOM 90 O GLU A 10 -11.133 -4.121 -3.729 1.00 0.00 O ATOM 91 CB GLU A 10 -10.804 -6.675 -5.278 1.00 0.00 C ATOM 92 CG GLU A 10 -10.499 -8.115 -5.656 1.00 0.00 C ATOM 93 CD GLU A 10 -9.287 -8.237 -6.559 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.353 -7.421 -6.411 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.272 -9.147 -7.413 1.00 0.00 O ATOM 0 H GLU A 10 -11.061 -6.583 -2.534 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.841 -6.317 -4.477 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.834 -6.611 -4.928 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.731 -6.051 -6.169 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.332 -8.697 -4.750 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.366 -8.547 -6.157 1.00 0.00 H new ATOM 102 N LYS A 11 -9.002 -3.861 -4.402 1.00 0.00 N ATOM 103 CA LYS A 11 -9.044 -2.405 -4.341 1.00 0.00 C ATOM 104 C LYS A 11 -8.981 -1.799 -5.739 1.00 0.00 C ATOM 105 O LYS A 11 -8.211 -2.233 -6.596 1.00 0.00 O ATOM 106 CB LYS A 11 -7.886 -1.876 -3.491 1.00 0.00 C ATOM 107 CG LYS A 11 -8.160 -1.914 -1.998 1.00 0.00 C ATOM 108 CD LYS A 11 -7.817 -3.269 -1.402 1.00 0.00 C ATOM 109 CE LYS A 11 -8.148 -3.326 0.081 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.613 -3.444 0.319 1.00 0.00 N ATOM 0 H LYS A 11 -8.105 -4.245 -4.700 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.988 -2.113 -3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.993 -2.464 -3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.669 -0.849 -3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.577 -1.139 -1.500 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.211 -1.690 -1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.367 -4.049 -1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.756 -3.473 -1.547 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.637 -4.175 0.535 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.772 -2.428 0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.797 -3.480 1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.099 -2.621 -0.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.968 -4.314 -0.127 1.00 0.00 H new ATOM 124 N PRO A 12 -9.809 -0.770 -5.977 1.00 0.00 N ATOM 125 CA PRO A 12 -9.864 -0.081 -7.269 1.00 0.00 C ATOM 126 C PRO A 12 -8.608 0.739 -7.544 1.00 0.00 C ATOM 127 O PRO A 12 -8.365 1.161 -8.674 1.00 0.00 O ATOM 128 CB PRO A 12 -11.081 0.836 -7.131 1.00 0.00 C ATOM 129 CG PRO A 12 -11.216 1.068 -5.665 1.00 0.00 C ATOM 130 CD PRO A 12 -10.754 -0.200 -5.002 1.00 0.00 C ATOM 0 HA PRO A 12 -9.933 -0.782 -8.101 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.934 1.773 -7.668 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.976 0.370 -7.542 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.612 1.918 -5.347 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.249 1.294 -5.399 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.272 -0.000 -4.045 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.586 -0.877 -4.805 1.00 0.00 H new ATOM 138 N TYR A 13 -7.812 0.960 -6.503 1.00 0.00 N ATOM 139 CA TYR A 13 -6.582 1.731 -6.632 1.00 0.00 C ATOM 140 C TYR A 13 -5.375 0.908 -6.191 1.00 0.00 C ATOM 141 O TYR A 13 -5.349 0.367 -5.085 1.00 0.00 O ATOM 142 CB TYR A 13 -6.669 3.013 -5.802 1.00 0.00 C ATOM 143 CG TYR A 13 -7.924 3.817 -6.061 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.285 4.182 -7.351 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.748 4.210 -5.013 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.429 4.917 -7.592 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.896 4.944 -5.245 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.232 5.295 -6.535 1.00 0.00 C ATOM 149 OH TYR A 13 -11.374 6.026 -6.771 1.00 0.00 O ATOM 0 H TYR A 13 -7.997 0.616 -5.561 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.457 1.994 -7.682 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.625 2.755 -4.744 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.799 3.634 -6.015 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.660 3.886 -8.181 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.487 3.937 -4.001 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.694 5.194 -8.602 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.526 5.241 -4.420 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.775 6.291 -5.917 1.00 0.00 H new ATOM 159 N ILE A 14 -4.377 0.820 -7.064 1.00 0.00 N ATOM 160 CA ILE A 14 -3.166 0.065 -6.765 1.00 0.00 C ATOM 161 C ILE A 14 -1.921 0.824 -7.211 1.00 0.00 C ATOM 162 O ILE A 14 -1.842 1.298 -8.345 1.00 0.00 O ATOM 163 CB ILE A 14 -3.182 -1.317 -7.445 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.374 -2.139 -6.951 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.878 -2.053 -7.178 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.163 -2.750 -5.584 1.00 0.00 C ATOM 0 H ILE A 14 -4.383 1.262 -7.983 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.138 -0.071 -5.684 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.283 -1.175 -8.521 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.258 -1.501 -6.922 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.578 -2.934 -7.668 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.904 -3.028 -7.665 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.045 -1.472 -7.574 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.749 -2.187 -6.104 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.048 -3.318 -5.299 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.299 -3.414 -5.612 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.989 -1.959 -4.855 1.00 0.00 H new ATOM 178 N CYS A 15 -0.949 0.935 -6.312 1.00 0.00 N ATOM 179 CA CYS A 15 0.294 1.636 -6.611 1.00 0.00 C ATOM 180 C CYS A 15 1.252 0.736 -7.387 1.00 0.00 C ATOM 181 O CYS A 15 2.159 0.135 -6.811 1.00 0.00 O ATOM 182 CB CYS A 15 0.959 2.113 -5.319 1.00 0.00 C ATOM 183 SG CYS A 15 2.440 3.141 -5.581 1.00 0.00 S ATOM 0 H CYS A 15 -0.998 0.548 -5.370 1.00 0.00 H new ATOM 0 HA CYS A 15 0.054 2.501 -7.229 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.233 2.682 -4.738 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.234 1.243 -4.722 1.00 0.00 H new ATOM 188 N ALA A 16 1.043 0.649 -8.696 1.00 0.00 N ATOM 189 CA ALA A 16 1.889 -0.175 -9.551 1.00 0.00 C ATOM 190 C ALA A 16 3.365 0.030 -9.225 1.00 0.00 C ATOM 191 O ALA A 16 4.149 -0.918 -9.237 1.00 0.00 O ATOM 192 CB ALA A 16 1.622 0.137 -11.016 1.00 0.00 C ATOM 0 H ALA A 16 0.296 1.139 -9.188 1.00 0.00 H new ATOM 0 HA ALA A 16 1.644 -1.220 -9.363 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.261 -0.485 -11.643 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.577 -0.068 -11.247 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.837 1.188 -11.209 1.00 0.00 H new ATOM 198 N GLU A 17 3.735 1.273 -8.936 1.00 0.00 N ATOM 199 CA GLU A 17 5.117 1.602 -8.609 1.00 0.00 C ATOM 200 C GLU A 17 5.741 0.518 -7.734 1.00 0.00 C ATOM 201 O GLU A 17 6.780 -0.049 -8.075 1.00 0.00 O ATOM 202 CB GLU A 17 5.189 2.953 -7.895 1.00 0.00 C ATOM 203 CG GLU A 17 4.657 4.109 -8.726 1.00 0.00 C ATOM 204 CD GLU A 17 5.710 4.706 -9.638 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.665 3.983 -9.993 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.581 5.895 -9.997 1.00 0.00 O ATOM 0 H GLU A 17 3.097 2.069 -8.922 1.00 0.00 H new ATOM 0 HA GLU A 17 5.679 1.662 -9.541 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.623 2.894 -6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.225 3.157 -7.625 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.816 3.763 -9.327 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.276 4.884 -8.061 1.00 0.00 H new ATOM 213 N CYS A 18 5.101 0.237 -6.604 1.00 0.00 N ATOM 214 CA CYS A 18 5.592 -0.777 -5.679 1.00 0.00 C ATOM 215 C CYS A 18 4.627 -1.956 -5.603 1.00 0.00 C ATOM 216 O CYS A 18 5.039 -3.114 -5.661 1.00 0.00 O ATOM 217 CB CYS A 18 5.788 -0.174 -4.287 1.00 0.00 C ATOM 218 SG CYS A 18 4.249 0.407 -3.504 1.00 0.00 S ATOM 0 H CYS A 18 4.241 0.698 -6.307 1.00 0.00 H new ATOM 0 HA CYS A 18 6.551 -1.138 -6.050 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.252 -0.920 -3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.484 0.662 -4.360 1.00 0.00 H new ATOM 223 N GLY A 19 3.339 -1.653 -5.471 1.00 0.00 N ATOM 224 CA GLY A 19 2.335 -2.698 -5.389 1.00 0.00 C ATOM 225 C GLY A 19 1.486 -2.589 -4.139 1.00 0.00 C ATOM 226 O GLY A 19 1.119 -3.599 -3.538 1.00 0.00 O ATOM 0 H GLY A 19 2.973 -0.702 -5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.691 -2.649 -6.267 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.826 -3.671 -5.408 1.00 0.00 H new ATOM 230 N LYS A 20 1.173 -1.360 -3.743 1.00 0.00 N ATOM 231 CA LYS A 20 0.361 -1.121 -2.555 1.00 0.00 C ATOM 232 C LYS A 20 -1.125 -1.228 -2.881 1.00 0.00 C ATOM 233 O LYS A 20 -1.502 -1.509 -4.018 1.00 0.00 O ATOM 234 CB LYS A 20 0.668 0.260 -1.972 1.00 0.00 C ATOM 235 CG LYS A 20 1.795 0.253 -0.953 1.00 0.00 C ATOM 236 CD LYS A 20 1.284 -0.078 0.440 1.00 0.00 C ATOM 237 CE LYS A 20 0.858 -1.534 0.546 1.00 0.00 C ATOM 238 NZ LYS A 20 0.878 -2.017 1.954 1.00 0.00 N ATOM 0 H LYS A 20 1.470 -0.513 -4.228 1.00 0.00 H new ATOM 0 HA LYS A 20 0.609 -1.884 -1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.928 0.939 -2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.233 0.655 -1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.549 -0.477 -1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.282 1.228 -0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.064 0.128 1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.440 0.568 0.682 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.146 -1.649 0.137 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.522 -2.151 -0.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.714 -3.044 1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.803 -1.807 2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.131 -1.538 2.496 1.00 0.00 H new ATOM 252 N ALA A 21 -1.964 -1.000 -1.876 1.00 0.00 N ATOM 253 CA ALA A 21 -3.409 -1.067 -2.057 1.00 0.00 C ATOM 254 C ALA A 21 -4.118 -0.020 -1.205 1.00 0.00 C ATOM 255 O ALA A 21 -3.752 0.208 -0.052 1.00 0.00 O ATOM 256 CB ALA A 21 -3.919 -2.460 -1.719 1.00 0.00 C ATOM 0 H ALA A 21 -1.668 -0.767 -0.928 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.630 -0.856 -3.103 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.999 -2.496 -1.859 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.444 -3.190 -2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.679 -2.693 -0.682 1.00 0.00 H new ATOM 262 N PHE A 22 -5.135 0.613 -1.779 1.00 0.00 N ATOM 263 CA PHE A 22 -5.895 1.638 -1.072 1.00 0.00 C ATOM 264 C PHE A 22 -7.370 1.588 -1.463 1.00 0.00 C ATOM 265 O PHE A 22 -7.735 1.003 -2.483 1.00 0.00 O ATOM 266 CB PHE A 22 -5.324 3.025 -1.372 1.00 0.00 C ATOM 267 CG PHE A 22 -3.871 3.164 -1.017 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.488 3.510 0.269 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.888 2.949 -1.969 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.152 3.638 0.599 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.550 3.076 -1.645 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.182 3.422 -0.359 1.00 0.00 C ATOM 0 H PHE A 22 -5.452 0.435 -2.732 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.813 1.442 -0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.453 3.241 -2.433 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.897 3.772 -0.823 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.243 3.682 1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.170 2.679 -2.976 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.867 3.907 1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.793 2.905 -2.396 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.137 3.523 -0.104 1.00 0.00 H new ATOM 282 N THR A 23 -8.214 2.205 -0.642 1.00 0.00 N ATOM 283 CA THR A 23 -9.649 2.230 -0.899 1.00 0.00 C ATOM 284 C THR A 23 -10.061 3.526 -1.587 1.00 0.00 C ATOM 285 O THR A 23 -10.744 3.505 -2.612 1.00 0.00 O ATOM 286 CB THR A 23 -10.456 2.074 0.403 1.00 0.00 C ATOM 287 OG1 THR A 23 -10.043 0.891 1.097 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.947 2.003 0.111 1.00 0.00 C ATOM 0 H THR A 23 -7.929 2.694 0.206 1.00 0.00 H new ATOM 0 HA THR A 23 -9.867 1.388 -1.555 1.00 0.00 H new ATOM 0 HB THR A 23 -10.266 2.946 1.028 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.560 0.800 1.925 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.496 1.893 1.046 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.264 2.918 -0.390 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.151 1.147 -0.533 1.00 0.00 H new ATOM 296 N ILE A 24 -9.643 4.651 -1.019 1.00 0.00 N ATOM 297 CA ILE A 24 -9.968 5.957 -1.580 1.00 0.00 C ATOM 298 C ILE A 24 -8.942 6.376 -2.627 1.00 0.00 C ATOM 299 O ILE A 24 -7.763 6.036 -2.527 1.00 0.00 O ATOM 300 CB ILE A 24 -10.038 7.038 -0.485 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.792 6.509 0.737 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.707 8.294 -1.024 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.936 7.528 1.846 1.00 0.00 C ATOM 0 H ILE A 24 -9.078 4.685 -0.170 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.947 5.864 -2.051 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.023 7.292 -0.180 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.783 6.179 0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.271 5.634 1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.749 9.049 -0.239 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -10.133 8.679 -1.867 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.718 8.055 -1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.480 7.084 2.680 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.948 7.841 2.183 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.484 8.394 1.475 1.00 0.00 H new ATOM 315 N ARG A 25 -9.399 7.118 -3.631 1.00 0.00 N ATOM 316 CA ARG A 25 -8.521 7.585 -4.697 1.00 0.00 C ATOM 317 C ARG A 25 -7.437 8.506 -4.145 1.00 0.00 C ATOM 318 O ARG A 25 -6.257 8.351 -4.458 1.00 0.00 O ATOM 319 CB ARG A 25 -9.330 8.317 -5.769 1.00 0.00 C ATOM 320 CG ARG A 25 -8.630 8.389 -7.117 1.00 0.00 C ATOM 321 CD ARG A 25 -9.174 9.526 -7.967 1.00 0.00 C ATOM 322 NE ARG A 25 -8.306 9.825 -9.102 1.00 0.00 N ATOM 323 CZ ARG A 25 -8.345 10.969 -9.777 1.00 0.00 C ATOM 324 NH1 ARG A 25 -9.206 11.916 -9.432 1.00 0.00 N ATOM 325 NH2 ARG A 25 -7.522 11.166 -10.799 1.00 0.00 N ATOM 0 H ARG A 25 -10.372 7.408 -3.728 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.041 6.715 -5.145 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.290 7.815 -5.894 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.542 9.329 -5.424 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.559 8.527 -6.965 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.758 7.444 -7.646 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.168 9.264 -8.330 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.285 10.418 -7.351 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.632 9.117 -9.393 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.840 11.767 -8.647 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.234 12.793 -9.951 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.859 10.439 -11.067 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.553 12.044 -11.317 1.00 0.00 H new ATOM 339 N SER A 26 -7.847 9.466 -3.321 1.00 0.00 N ATOM 340 CA SER A 26 -6.912 10.415 -2.728 1.00 0.00 C ATOM 341 C SER A 26 -5.891 9.697 -1.851 1.00 0.00 C ATOM 342 O SER A 26 -4.706 10.027 -1.860 1.00 0.00 O ATOM 343 CB SER A 26 -7.666 11.459 -1.903 1.00 0.00 C ATOM 344 OG SER A 26 -8.473 10.842 -0.915 1.00 0.00 O ATOM 0 H SER A 26 -8.820 9.607 -3.049 1.00 0.00 H new ATOM 0 HA SER A 26 -6.381 10.917 -3.537 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.955 12.134 -1.427 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.290 12.065 -2.560 1.00 0.00 H new ATOM 0 HG SER A 26 -8.943 11.530 -0.400 1.00 0.00 H new ATOM 350 N ASN A 27 -6.362 8.712 -1.092 1.00 0.00 N ATOM 351 CA ASN A 27 -5.492 7.946 -0.207 1.00 0.00 C ATOM 352 C ASN A 27 -4.213 7.531 -0.928 1.00 0.00 C ATOM 353 O ASN A 27 -3.110 7.693 -0.403 1.00 0.00 O ATOM 354 CB ASN A 27 -6.222 6.706 0.313 1.00 0.00 C ATOM 355 CG ASN A 27 -7.022 6.991 1.570 1.00 0.00 C ATOM 356 OD1 ASN A 27 -6.928 6.262 2.557 1.00 0.00 O ATOM 357 ND2 ASN A 27 -7.813 8.057 1.538 1.00 0.00 N ATOM 0 H ASN A 27 -7.341 8.426 -1.072 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.223 8.582 0.637 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.890 6.329 -0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.496 5.919 0.518 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.375 8.300 2.354 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.859 8.633 0.697 1.00 0.00 H new ATOM 364 N LEU A 28 -4.367 6.994 -2.133 1.00 0.00 N ATOM 365 CA LEU A 28 -3.224 6.556 -2.928 1.00 0.00 C ATOM 366 C LEU A 28 -2.226 7.693 -3.118 1.00 0.00 C ATOM 367 O LEU A 28 -1.085 7.612 -2.662 1.00 0.00 O ATOM 368 CB LEU A 28 -3.693 6.039 -4.289 1.00 0.00 C ATOM 369 CG LEU A 28 -2.603 5.844 -5.344 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.494 4.953 -4.808 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.193 5.257 -6.618 1.00 0.00 C ATOM 0 H LEU A 28 -5.272 6.851 -2.581 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.727 5.748 -2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.200 5.086 -4.138 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.433 6.735 -4.684 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.175 6.818 -5.581 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.728 4.826 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.052 5.414 -3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.906 3.980 -4.542 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.403 5.125 -7.358 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.648 4.292 -6.397 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.951 5.933 -7.013 1.00 0.00 H new ATOM 383 N ILE A 29 -2.663 8.751 -3.793 1.00 0.00 N ATOM 384 CA ILE A 29 -1.808 9.905 -4.040 1.00 0.00 C ATOM 385 C ILE A 29 -0.837 10.127 -2.886 1.00 0.00 C ATOM 386 O ILE A 29 0.377 10.192 -3.085 1.00 0.00 O ATOM 387 CB ILE A 29 -2.638 11.185 -4.252 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.398 11.113 -5.577 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.738 12.411 -4.217 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.789 10.533 -5.445 1.00 0.00 C ATOM 0 H ILE A 29 -3.604 8.833 -4.178 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.245 9.692 -4.949 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.364 11.268 -3.443 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.470 12.115 -6.000 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.827 10.509 -6.282 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.339 13.308 -4.368 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.238 12.468 -3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.991 12.337 -5.008 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.269 10.512 -6.423 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.724 9.519 -5.051 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.377 11.149 -4.765 1.00 0.00 H new ATOM 402 N LYS A 30 -1.378 10.242 -1.678 1.00 0.00 N ATOM 403 CA LYS A 30 -0.560 10.454 -0.490 1.00 0.00 C ATOM 404 C LYS A 30 0.650 9.525 -0.489 1.00 0.00 C ATOM 405 O LYS A 30 1.774 9.953 -0.224 1.00 0.00 O ATOM 406 CB LYS A 30 -1.392 10.225 0.774 1.00 0.00 C ATOM 407 CG LYS A 30 -2.604 11.134 0.877 1.00 0.00 C ATOM 408 CD LYS A 30 -3.486 10.757 2.056 1.00 0.00 C ATOM 409 CE LYS A 30 -4.845 11.435 1.975 1.00 0.00 C ATOM 410 NZ LYS A 30 -5.664 11.182 3.192 1.00 0.00 N ATOM 0 H LYS A 30 -2.380 10.192 -1.496 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.205 11.484 -0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.724 9.187 0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.759 10.377 1.648 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.276 12.168 0.983 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.183 11.076 -0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.619 9.675 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.992 11.039 2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.708 12.509 1.846 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.379 11.074 1.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.582 11.661 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.816 10.159 3.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.166 11.549 4.028 1.00 0.00 H new ATOM 424 N HIS A 31 0.414 8.252 -0.790 1.00 0.00 N ATOM 425 CA HIS A 31 1.485 7.263 -0.826 1.00 0.00 C ATOM 426 C HIS A 31 2.503 7.605 -1.910 1.00 0.00 C ATOM 427 O HIS A 31 3.710 7.474 -1.704 1.00 0.00 O ATOM 428 CB HIS A 31 0.912 5.867 -1.071 1.00 0.00 C ATOM 429 CG HIS A 31 1.958 4.823 -1.312 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.586 4.138 -0.293 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.486 4.348 -2.464 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.455 3.287 -0.808 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.414 3.394 -2.124 1.00 0.00 N ATOM 0 H HIS A 31 -0.510 7.881 -1.013 1.00 0.00 H new ATOM 0 HA HIS A 31 1.990 7.275 0.140 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.310 5.574 -0.211 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.243 5.904 -1.931 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.407 4.268 0.703 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.226 4.661 -3.465 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.091 2.617 -0.248 1.00 0.00 H new ATOM 441 N GLN A 32 2.009 8.043 -3.063 1.00 0.00 N ATOM 442 CA GLN A 32 2.876 8.402 -4.179 1.00 0.00 C ATOM 443 C GLN A 32 3.982 9.350 -3.725 1.00 0.00 C ATOM 444 O GLN A 32 4.994 9.512 -4.408 1.00 0.00 O ATOM 445 CB GLN A 32 2.060 9.050 -5.299 1.00 0.00 C ATOM 446 CG GLN A 32 0.991 8.138 -5.878 1.00 0.00 C ATOM 447 CD GLN A 32 1.508 7.286 -7.021 1.00 0.00 C ATOM 448 OE1 GLN A 32 1.870 7.800 -8.079 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.545 5.975 -6.812 1.00 0.00 N ATOM 0 H GLN A 32 1.013 8.158 -3.249 1.00 0.00 H new ATOM 0 HA GLN A 32 3.337 7.489 -4.557 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.586 9.954 -4.916 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.735 9.358 -6.098 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.607 7.489 -5.091 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.155 8.742 -6.229 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.235 5.592 -5.919 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.884 5.351 -7.545 1.00 0.00 H new ATOM 458 N LYS A 33 3.782 9.974 -2.570 1.00 0.00 N ATOM 459 CA LYS A 33 4.762 10.906 -2.024 1.00 0.00 C ATOM 460 C LYS A 33 6.135 10.250 -1.916 1.00 0.00 C ATOM 461 O LYS A 33 7.140 10.821 -2.340 1.00 0.00 O ATOM 462 CB LYS A 33 4.313 11.402 -0.647 1.00 0.00 C ATOM 463 CG LYS A 33 3.231 12.466 -0.708 1.00 0.00 C ATOM 464 CD LYS A 33 2.665 12.765 0.671 1.00 0.00 C ATOM 465 CE LYS A 33 3.453 13.862 1.370 1.00 0.00 C ATOM 466 NZ LYS A 33 2.932 14.132 2.739 1.00 0.00 N ATOM 0 H LYS A 33 2.950 9.852 -1.993 1.00 0.00 H new ATOM 0 HA LYS A 33 4.836 11.755 -2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.946 10.555 -0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.176 11.803 -0.115 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.641 13.379 -1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.429 12.134 -1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.622 13.067 0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.683 11.859 1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.502 13.573 1.431 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.408 14.776 0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.495 14.886 3.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.938 14.432 2.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.998 13.267 3.313 1.00 0.00 H new ATOM 480 N ILE A 34 6.169 9.049 -1.348 1.00 0.00 N ATOM 481 CA ILE A 34 7.419 8.316 -1.188 1.00 0.00 C ATOM 482 C ILE A 34 8.004 7.924 -2.541 1.00 0.00 C ATOM 483 O ILE A 34 9.166 7.528 -2.636 1.00 0.00 O ATOM 484 CB ILE A 34 7.221 7.045 -0.341 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.350 6.036 -1.090 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.598 7.396 1.003 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.648 4.596 -0.732 1.00 0.00 C ATOM 0 H ILE A 34 5.346 8.563 -0.991 1.00 0.00 H new ATOM 0 HA ILE A 34 8.112 8.982 -0.674 1.00 0.00 H new ATOM 0 HB ILE A 34 8.196 6.591 -0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.302 6.245 -0.877 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.491 6.172 -2.162 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.464 6.488 1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.253 8.082 1.540 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.630 7.870 0.842 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.993 3.937 -1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.687 4.369 -0.971 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.479 4.444 0.334 1.00 0.00 H new ATOM 499 N HIS A 35 7.191 8.040 -3.587 1.00 0.00 N ATOM 500 CA HIS A 35 7.629 7.701 -4.936 1.00 0.00 C ATOM 501 C HIS A 35 8.046 8.952 -5.703 1.00 0.00 C ATOM 502 O HIS A 35 8.878 8.890 -6.608 1.00 0.00 O ATOM 503 CB HIS A 35 6.514 6.975 -5.690 1.00 0.00 C ATOM 504 CG HIS A 35 6.331 5.551 -5.263 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.311 4.591 -5.405 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.274 4.925 -4.694 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.865 3.437 -4.943 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.631 3.613 -4.505 1.00 0.00 N ATOM 0 H HIS A 35 6.226 8.366 -3.526 1.00 0.00 H new ATOM 0 HA HIS A 35 8.493 7.041 -4.855 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.577 7.513 -5.543 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.732 7.000 -6.758 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.236 4.748 -5.805 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.326 5.374 -4.437 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.415 2.508 -4.926 1.00 0.00 H new ATOM 516 N THR A 36 7.461 10.088 -5.335 1.00 0.00 N ATOM 517 CA THR A 36 7.770 11.353 -5.989 1.00 0.00 C ATOM 518 C THR A 36 8.891 12.088 -5.263 1.00 0.00 C ATOM 519 O THR A 36 8.669 12.711 -4.224 1.00 0.00 O ATOM 520 CB THR A 36 6.532 12.267 -6.057 1.00 0.00 C ATOM 521 OG1 THR A 36 5.445 11.574 -6.680 1.00 0.00 O ATOM 522 CG2 THR A 36 6.841 13.539 -6.833 1.00 0.00 C ATOM 0 H THR A 36 6.771 10.157 -4.587 1.00 0.00 H new ATOM 0 HA THR A 36 8.093 11.114 -7.002 1.00 0.00 H new ATOM 0 HB THR A 36 6.252 12.540 -5.039 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.143 10.847 -6.096 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.952 14.169 -6.868 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.649 14.079 -6.340 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.143 13.282 -7.848 1.00 0.00 H new ATOM 530 N LYS A 37 10.097 12.013 -5.816 1.00 0.00 N ATOM 531 CA LYS A 37 11.254 12.673 -5.222 1.00 0.00 C ATOM 532 C LYS A 37 12.316 12.962 -6.278 1.00 0.00 C ATOM 533 O LYS A 37 12.531 12.164 -7.190 1.00 0.00 O ATOM 534 CB LYS A 37 11.848 11.804 -4.111 1.00 0.00 C ATOM 535 CG LYS A 37 12.432 10.494 -4.610 1.00 0.00 C ATOM 536 CD LYS A 37 12.347 9.406 -3.552 1.00 0.00 C ATOM 537 CE LYS A 37 13.216 8.211 -3.910 1.00 0.00 C ATOM 538 NZ LYS A 37 12.493 7.238 -4.775 1.00 0.00 N ATOM 0 H LYS A 37 10.299 11.501 -6.675 1.00 0.00 H new ATOM 0 HA LYS A 37 10.922 13.620 -4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.627 12.367 -3.598 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.073 11.590 -3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.899 10.175 -5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 37 13.473 10.644 -4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.660 9.809 -2.589 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.311 9.084 -3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 37 14.114 8.556 -4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.542 7.713 -2.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.120 6.438 -4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.650 6.889 -4.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.204 7.706 -5.658 1.00 0.00 H new ATOM 552 N GLN A 38 12.977 14.108 -6.147 1.00 0.00 N ATOM 553 CA GLN A 38 14.017 14.501 -7.090 1.00 0.00 C ATOM 554 C GLN A 38 15.226 15.075 -6.359 1.00 0.00 C ATOM 555 O GLN A 38 15.152 15.398 -5.173 1.00 0.00 O ATOM 556 CB GLN A 38 13.472 15.529 -8.084 1.00 0.00 C ATOM 557 CG GLN A 38 12.603 14.920 -9.173 1.00 0.00 C ATOM 558 CD GLN A 38 11.593 15.904 -9.730 1.00 0.00 C ATOM 559 OE1 GLN A 38 11.813 17.115 -9.712 1.00 0.00 O ATOM 560 NE2 GLN A 38 10.477 15.387 -10.231 1.00 0.00 N ATOM 0 H GLN A 38 12.811 14.780 -5.398 1.00 0.00 H new ATOM 0 HA GLN A 38 14.333 13.611 -7.635 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.891 16.274 -7.541 1.00 0.00 H new ATOM 0 HB3 GLN A 38 14.308 16.052 -8.548 1.00 0.00 H new ATOM 0 HG2 GLN A 38 13.239 14.561 -9.982 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.078 14.053 -8.772 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.336 14.377 -10.226 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.761 16.000 -10.621 1.00 0.00 H new ATOM 569 N LYS A 39 16.339 15.200 -7.074 1.00 0.00 N ATOM 570 CA LYS A 39 17.565 15.736 -6.494 1.00 0.00 C ATOM 571 C LYS A 39 17.422 17.226 -6.200 1.00 0.00 C ATOM 572 O LYS A 39 16.883 17.991 -7.000 1.00 0.00 O ATOM 573 CB LYS A 39 18.745 15.503 -7.440 1.00 0.00 C ATOM 574 CG LYS A 39 18.523 16.056 -8.837 1.00 0.00 C ATOM 575 CD LYS A 39 19.695 15.744 -9.753 1.00 0.00 C ATOM 576 CE LYS A 39 20.872 16.669 -9.487 1.00 0.00 C ATOM 577 NZ LYS A 39 21.683 16.903 -10.714 1.00 0.00 N ATOM 0 H LYS A 39 16.417 14.937 -8.056 1.00 0.00 H new ATOM 0 HA LYS A 39 17.751 15.215 -5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.637 15.962 -7.014 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.939 14.433 -7.509 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.610 15.633 -9.256 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.379 17.135 -8.784 1.00 0.00 H new ATOM 0 HD2 LYS A 39 20.005 14.709 -9.609 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.382 15.842 -10.792 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.506 17.623 -9.107 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.504 16.238 -8.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 22.475 17.538 -10.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.054 15.996 -11.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 21.087 17.338 -11.447 1.00 0.00 H new ATOM 591 N PRO A 40 17.917 17.649 -5.028 1.00 0.00 N ATOM 592 CA PRO A 40 17.857 19.050 -4.603 1.00 0.00 C ATOM 593 C PRO A 40 18.778 19.945 -5.426 1.00 0.00 C ATOM 594 O PRO A 40 19.376 19.502 -6.406 1.00 0.00 O ATOM 595 CB PRO A 40 18.323 19.000 -3.146 1.00 0.00 C ATOM 596 CG PRO A 40 19.171 17.777 -3.061 1.00 0.00 C ATOM 597 CD PRO A 40 18.573 16.791 -4.026 1.00 0.00 C ATOM 0 HA PRO A 40 16.860 19.472 -4.731 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.889 19.893 -2.880 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.477 18.943 -2.461 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.205 18.000 -3.322 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.178 17.376 -2.047 1.00 0.00 H new ATOM 0 HD2 PRO A 40 19.336 16.157 -4.478 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.860 16.130 -3.534 1.00 0.00 H new ATOM 605 N SER A 41 18.889 21.206 -5.020 1.00 0.00 N ATOM 606 CA SER A 41 19.735 22.164 -5.722 1.00 0.00 C ATOM 607 C SER A 41 21.167 21.647 -5.829 1.00 0.00 C ATOM 608 O SER A 41 21.797 21.745 -6.881 1.00 0.00 O ATOM 609 CB SER A 41 19.720 23.513 -5.001 1.00 0.00 C ATOM 610 OG SER A 41 18.521 24.220 -5.267 1.00 0.00 O ATOM 0 H SER A 41 18.403 21.588 -4.208 1.00 0.00 H new ATOM 0 HA SER A 41 19.338 22.294 -6.729 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.823 23.356 -3.927 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.575 24.109 -5.320 1.00 0.00 H new ATOM 0 HG SER A 41 18.535 25.078 -4.793 1.00 0.00 H new ATOM 616 N GLY A 42 21.674 21.096 -4.730 1.00 0.00 N ATOM 617 CA GLY A 42 23.028 20.573 -4.721 1.00 0.00 C ATOM 618 C GLY A 42 23.333 19.778 -3.467 1.00 0.00 C ATOM 619 O GLY A 42 23.180 18.557 -3.427 1.00 0.00 O ATOM 0 H GLY A 42 21.172 21.003 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.175 19.938 -5.595 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.734 21.399 -4.805 1.00 0.00 H new ATOM 623 N PRO A 43 23.777 20.477 -2.412 1.00 0.00 N ATOM 624 CA PRO A 43 24.115 19.849 -1.131 1.00 0.00 C ATOM 625 C PRO A 43 22.883 19.334 -0.395 1.00 0.00 C ATOM 626 O PRO A 43 21.840 19.987 -0.379 1.00 0.00 O ATOM 627 CB PRO A 43 24.774 20.983 -0.343 1.00 0.00 C ATOM 628 CG PRO A 43 24.212 22.231 -0.931 1.00 0.00 C ATOM 629 CD PRO A 43 23.984 21.935 -2.388 1.00 0.00 C ATOM 0 HA PRO A 43 24.754 18.975 -1.261 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.547 20.910 0.721 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.859 20.954 -0.440 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.280 22.509 -0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.901 23.066 -0.805 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.117 22.470 -2.776 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.839 22.229 -2.996 1.00 0.00 H new ATOM 637 N SER A 44 23.011 18.159 0.214 1.00 0.00 N ATOM 638 CA SER A 44 21.906 17.556 0.950 1.00 0.00 C ATOM 639 C SER A 44 22.246 17.427 2.431 1.00 0.00 C ATOM 640 O SER A 44 23.375 17.096 2.794 1.00 0.00 O ATOM 641 CB SER A 44 21.572 16.180 0.370 1.00 0.00 C ATOM 642 OG SER A 44 22.570 15.230 0.702 1.00 0.00 O ATOM 0 H SER A 44 23.868 17.606 0.212 1.00 0.00 H new ATOM 0 HA SER A 44 21.037 18.206 0.850 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.607 15.846 0.751 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.480 16.251 -0.714 1.00 0.00 H new ATOM 0 HG SER A 44 22.332 14.359 0.321 1.00 0.00 H new ATOM 648 N SER A 45 21.260 17.692 3.283 1.00 0.00 N ATOM 649 CA SER A 45 21.455 17.610 4.726 1.00 0.00 C ATOM 650 C SER A 45 20.342 16.795 5.379 1.00 0.00 C ATOM 651 O SER A 45 19.163 17.127 5.260 1.00 0.00 O ATOM 652 CB SER A 45 21.500 19.012 5.336 1.00 0.00 C ATOM 653 OG SER A 45 22.296 19.033 6.509 1.00 0.00 O ATOM 0 H SER A 45 20.319 17.965 2.999 1.00 0.00 H new ATOM 0 HA SER A 45 22.405 17.110 4.912 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.902 19.716 4.607 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.488 19.341 5.573 1.00 0.00 H new ATOM 0 HG SER A 45 22.310 19.941 6.879 1.00 0.00 H new ATOM 659 N GLY A 46 20.726 15.726 6.069 1.00 0.00 N ATOM 660 CA GLY A 46 19.751 14.879 6.730 1.00 0.00 C ATOM 661 C GLY A 46 19.623 15.187 8.209 1.00 0.00 C ATOM 662 O GLY A 46 19.144 16.265 8.557 1.00 0.00 O ATOM 0 H GLY A 46 21.696 15.431 6.182 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.780 15.005 6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.036 13.835 6.603 1.00 0.00 H new TER 666 GLY A 46 HETATM 667 ZN ZN A 201 4.056 2.746 -3.876 1.00 0.00 ZN