USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 310 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 24 HIS :FLIP no HD1:sc= -3.29! C(o=-5.9!,f=-3.3!) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -179:sc= 0 (180deg=-0.00378) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0352 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -59:sc= 0.18 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 180:sc= 0 USER MOD Single : A 16 SER OG : rot -49:sc= 0.273 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.027 X(o=-0.027,f=0) USER MOD Single : A 29 SER OG : rot 170:sc= -0.201 USER MOD Single : A 32 GLN : amide:sc= -0.0343 K(o=-0.034,f=-2.2!) USER MOD Single : A 36 SER OG : rot 85:sc= 0.159 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=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 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 -0.420 -4.434 19.962 1.00 0.00 N ATOM 2 CA GLY A 1 -0.265 -3.074 20.444 1.00 0.00 C ATOM 3 C GLY A 1 -1.120 -2.086 19.676 1.00 0.00 C ATOM 4 O GLY A 1 -1.774 -1.228 20.269 1.00 0.00 O ATOM 0 H1 GLY A 1 0.172 -5.073 20.530 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.416 -4.720 20.044 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.127 -4.485 18.966 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.529 -3.034 21.501 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.782 -2.781 20.366 1.00 0.00 H new ATOM 8 N SER A 2 -1.114 -2.204 18.352 1.00 0.00 N ATOM 9 CA SER A 2 -1.891 -1.310 17.501 1.00 0.00 C ATOM 10 C SER A 2 -3.068 -2.048 16.870 1.00 0.00 C ATOM 11 O SER A 2 -4.188 -1.537 16.836 1.00 0.00 O ATOM 12 CB SER A 2 -1.003 -0.714 16.407 1.00 0.00 C ATOM 13 OG SER A 2 -0.532 -1.720 15.527 1.00 0.00 O ATOM 0 H SER A 2 -0.580 -2.910 17.845 1.00 0.00 H new ATOM 0 HA SER A 2 -2.281 -0.504 18.123 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.565 0.032 15.844 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.157 -0.199 16.862 1.00 0.00 H new ATOM 0 HG SER A 2 0.032 -1.313 14.836 1.00 0.00 H new ATOM 19 N SER A 3 -2.806 -3.252 16.372 1.00 0.00 N ATOM 20 CA SER A 3 -3.842 -4.059 15.739 1.00 0.00 C ATOM 21 C SER A 3 -4.724 -4.731 16.788 1.00 0.00 C ATOM 22 O SER A 3 -4.239 -5.200 17.816 1.00 0.00 O ATOM 23 CB SER A 3 -3.211 -5.118 14.834 1.00 0.00 C ATOM 24 OG SER A 3 -4.167 -5.659 13.938 1.00 0.00 O ATOM 0 H SER A 3 -1.885 -3.690 16.395 1.00 0.00 H new ATOM 0 HA SER A 3 -4.464 -3.398 15.135 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.389 -4.676 14.271 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.787 -5.916 15.444 1.00 0.00 H new ATOM 0 HG SER A 3 -3.738 -6.332 13.369 1.00 0.00 H new ATOM 30 N GLY A 4 -6.026 -4.772 16.518 1.00 0.00 N ATOM 31 CA GLY A 4 -6.956 -5.388 17.447 1.00 0.00 C ATOM 32 C GLY A 4 -7.456 -6.734 16.960 1.00 0.00 C ATOM 33 O GLY A 4 -7.865 -6.872 15.808 1.00 0.00 O ATOM 0 H GLY A 4 -6.453 -4.390 15.674 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.469 -5.513 18.414 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.805 -4.722 17.601 1.00 0.00 H new ATOM 37 N SER A 5 -7.421 -7.729 17.840 1.00 0.00 N ATOM 38 CA SER A 5 -7.869 -9.073 17.493 1.00 0.00 C ATOM 39 C SER A 5 -9.390 -9.171 17.552 1.00 0.00 C ATOM 40 O SER A 5 -9.940 -10.122 18.107 1.00 0.00 O ATOM 41 CB SER A 5 -7.242 -10.102 18.436 1.00 0.00 C ATOM 42 OG SER A 5 -7.420 -11.419 17.944 1.00 0.00 O ATOM 0 H SER A 5 -7.087 -7.630 18.799 1.00 0.00 H new ATOM 0 HA SER A 5 -7.549 -9.284 16.473 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.178 -9.894 18.551 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.692 -10.016 19.425 1.00 0.00 H new ATOM 0 HG SER A 5 -8.377 -11.607 17.850 1.00 0.00 H new ATOM 48 N SER A 6 -10.064 -8.180 16.977 1.00 0.00 N ATOM 49 CA SER A 6 -11.521 -8.152 16.967 1.00 0.00 C ATOM 50 C SER A 6 -12.052 -7.993 15.546 1.00 0.00 C ATOM 51 O SER A 6 -12.784 -7.051 15.246 1.00 0.00 O ATOM 52 CB SER A 6 -12.036 -7.010 17.846 1.00 0.00 C ATOM 53 OG SER A 6 -11.795 -7.274 19.218 1.00 0.00 O ATOM 0 H SER A 6 -9.624 -7.386 16.512 1.00 0.00 H new ATOM 0 HA SER A 6 -11.880 -9.100 17.367 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.548 -6.078 17.560 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.105 -6.873 17.681 1.00 0.00 H new ATOM 0 HG SER A 6 -12.132 -6.529 19.759 1.00 0.00 H new ATOM 59 N GLY A 7 -11.677 -8.924 14.673 1.00 0.00 N ATOM 60 CA GLY A 7 -12.124 -8.870 13.294 1.00 0.00 C ATOM 61 C GLY A 7 -11.056 -8.338 12.359 1.00 0.00 C ATOM 62 O GLY A 7 -10.372 -7.364 12.675 1.00 0.00 O ATOM 0 H GLY A 7 -11.072 -9.714 14.897 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.420 -9.868 12.972 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.009 -8.238 13.227 1.00 0.00 H new ATOM 66 N THR A 8 -10.910 -8.979 11.203 1.00 0.00 N ATOM 67 CA THR A 8 -9.916 -8.567 10.221 1.00 0.00 C ATOM 68 C THR A 8 -10.404 -7.369 9.414 1.00 0.00 C ATOM 69 O THR A 8 -9.703 -6.366 9.288 1.00 0.00 O ATOM 70 CB THR A 8 -9.571 -9.716 9.254 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.273 -10.905 9.994 1.00 0.00 O ATOM 72 CG2 THR A 8 -8.383 -9.347 8.378 1.00 0.00 C ATOM 0 H THR A 8 -11.468 -9.786 10.925 1.00 0.00 H new ATOM 0 HA THR A 8 -9.021 -8.288 10.776 1.00 0.00 H new ATOM 0 HB THR A 8 -10.434 -9.894 8.613 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.056 -11.631 9.373 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.158 -10.173 7.704 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.623 -8.458 7.795 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.516 -9.145 9.007 1.00 0.00 H new ATOM 80 N GLY A 9 -11.612 -7.480 8.870 1.00 0.00 N ATOM 81 CA GLY A 9 -12.174 -6.398 8.083 1.00 0.00 C ATOM 82 C GLY A 9 -11.507 -6.259 6.729 1.00 0.00 C ATOM 83 O GLY A 9 -10.748 -5.318 6.498 1.00 0.00 O ATOM 0 H GLY A 9 -12.212 -8.300 8.960 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.241 -6.571 7.943 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.072 -5.462 8.633 1.00 0.00 H new ATOM 87 N GLU A 10 -11.788 -7.200 5.833 1.00 0.00 N ATOM 88 CA GLU A 10 -11.207 -7.178 4.496 1.00 0.00 C ATOM 89 C GLU A 10 -11.560 -5.883 3.770 1.00 0.00 C ATOM 90 O GLU A 10 -12.733 -5.548 3.609 1.00 0.00 O ATOM 91 CB GLU A 10 -11.694 -8.380 3.684 1.00 0.00 C ATOM 92 CG GLU A 10 -13.173 -8.322 3.338 1.00 0.00 C ATOM 93 CD GLU A 10 -14.052 -8.161 4.563 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.975 -9.022 5.465 1.00 0.00 O ATOM 95 OE2 GLU A 10 -14.818 -7.177 4.619 1.00 0.00 O ATOM 0 H GLU A 10 -12.414 -7.986 6.009 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.123 -7.233 4.598 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.116 -8.443 2.762 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.497 -9.292 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.351 -7.490 2.656 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.455 -9.233 2.810 1.00 0.00 H new ATOM 102 N LYS A 11 -10.535 -5.159 3.334 1.00 0.00 N ATOM 103 CA LYS A 11 -10.734 -3.901 2.624 1.00 0.00 C ATOM 104 C LYS A 11 -10.505 -4.078 1.126 1.00 0.00 C ATOM 105 O LYS A 11 -9.490 -4.622 0.690 1.00 0.00 O ATOM 106 CB LYS A 11 -9.791 -2.827 3.171 1.00 0.00 C ATOM 107 CG LYS A 11 -10.287 -2.176 4.450 1.00 0.00 C ATOM 108 CD LYS A 11 -9.136 -1.653 5.293 1.00 0.00 C ATOM 109 CE LYS A 11 -9.617 -0.656 6.336 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.704 -0.600 7.512 1.00 0.00 N ATOM 0 H LYS A 11 -9.558 -5.422 3.460 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.765 -3.585 2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.814 -3.273 3.356 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.651 -2.057 2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.961 -1.355 4.204 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.863 -2.899 5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.638 -2.487 5.788 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.397 -1.178 4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.690 0.334 5.886 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.619 -0.931 6.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.066 0.091 8.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.653 -1.539 7.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.754 -0.313 7.201 1.00 0.00 H new ATOM 124 N PRO A 12 -11.469 -3.610 0.319 1.00 0.00 N ATOM 125 CA PRO A 12 -11.393 -3.704 -1.141 1.00 0.00 C ATOM 126 C PRO A 12 -10.322 -2.790 -1.727 1.00 0.00 C ATOM 127 O PRO A 12 -10.116 -2.756 -2.940 1.00 0.00 O ATOM 128 CB PRO A 12 -12.784 -3.258 -1.598 1.00 0.00 C ATOM 129 CG PRO A 12 -13.283 -2.387 -0.497 1.00 0.00 C ATOM 130 CD PRO A 12 -12.706 -2.951 0.771 1.00 0.00 C ATOM 0 HA PRO A 12 -11.122 -4.707 -1.471 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.735 -2.715 -2.542 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.442 -4.113 -1.756 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.968 -1.354 -0.643 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.372 -2.386 -0.463 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.501 -2.169 1.502 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.388 -3.658 1.244 1.00 0.00 H new ATOM 138 N TYR A 13 -9.643 -2.050 -0.857 1.00 0.00 N ATOM 139 CA TYR A 13 -8.594 -1.134 -1.289 1.00 0.00 C ATOM 140 C TYR A 13 -7.278 -1.440 -0.581 1.00 0.00 C ATOM 141 O TYR A 13 -7.263 -1.801 0.595 1.00 0.00 O ATOM 142 CB TYR A 13 -9.008 0.313 -1.016 1.00 0.00 C ATOM 143 CG TYR A 13 -10.296 0.714 -1.700 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.317 1.037 -3.051 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.492 0.769 -0.994 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.491 1.404 -3.679 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.671 1.134 -1.615 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.665 1.451 -2.957 1.00 0.00 C ATOM 149 OH TYR A 13 -13.837 1.815 -3.580 1.00 0.00 O ATOM 0 H TYR A 13 -9.800 -2.067 0.151 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.449 -1.268 -2.361 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.118 0.454 0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.210 0.979 -1.344 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.400 1.000 -3.620 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.500 0.522 0.057 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.490 1.653 -4.730 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.592 1.171 -1.052 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.572 1.797 -2.932 1.00 0.00 H new ATOM 159 N GLU A 14 -6.174 -1.292 -1.307 1.00 0.00 N ATOM 160 CA GLU A 14 -4.853 -1.553 -0.749 1.00 0.00 C ATOM 161 C GLU A 14 -3.788 -0.724 -1.461 1.00 0.00 C ATOM 162 O GLU A 14 -3.724 -0.698 -2.691 1.00 0.00 O ATOM 163 CB GLU A 14 -4.513 -3.041 -0.859 1.00 0.00 C ATOM 164 CG GLU A 14 -3.139 -3.394 -0.314 1.00 0.00 C ATOM 165 CD GLU A 14 -2.648 -4.744 -0.799 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.436 -5.712 -0.755 1.00 0.00 O ATOM 167 OE2 GLU A 14 -1.477 -4.833 -1.221 1.00 0.00 O ATOM 0 H GLU A 14 -6.169 -0.993 -2.282 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.869 -1.268 0.303 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.266 -3.618 -0.322 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.567 -3.341 -1.905 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.426 -2.624 -0.610 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.173 -3.394 0.775 1.00 0.00 H new ATOM 174 N CYS A 15 -2.954 -0.046 -0.680 1.00 0.00 N ATOM 175 CA CYS A 15 -1.893 0.786 -1.233 1.00 0.00 C ATOM 176 C CYS A 15 -0.901 -0.056 -2.031 1.00 0.00 C ATOM 177 O CYS A 15 -0.318 -1.007 -1.510 1.00 0.00 O ATOM 178 CB CYS A 15 -1.162 1.529 -0.113 1.00 0.00 C ATOM 179 SG CYS A 15 -0.480 3.143 -0.612 1.00 0.00 S ATOM 0 H CYS A 15 -2.993 -0.057 0.339 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.349 1.513 -1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.851 1.679 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.350 0.902 0.255 1.00 0.00 H new ATOM 184 N SER A 16 -0.716 0.300 -3.298 1.00 0.00 N ATOM 185 CA SER A 16 0.202 -0.424 -4.169 1.00 0.00 C ATOM 186 C SER A 16 1.632 0.075 -3.987 1.00 0.00 C ATOM 187 O SER A 16 2.441 0.027 -4.914 1.00 0.00 O ATOM 188 CB SER A 16 -0.221 -0.271 -5.631 1.00 0.00 C ATOM 189 OG SER A 16 0.432 -1.222 -6.454 1.00 0.00 O ATOM 0 H SER A 16 -1.190 1.085 -3.744 1.00 0.00 H new ATOM 0 HA SER A 16 0.166 -1.479 -3.896 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.301 -0.394 -5.715 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.013 0.736 -5.977 1.00 0.00 H new ATOM 0 HG SER A 16 1.394 -1.210 -6.268 1.00 0.00 H new ATOM 195 N VAL A 17 1.937 0.553 -2.785 1.00 0.00 N ATOM 196 CA VAL A 17 3.269 1.060 -2.479 1.00 0.00 C ATOM 197 C VAL A 17 3.822 0.420 -1.210 1.00 0.00 C ATOM 198 O VAL A 17 4.727 -0.413 -1.266 1.00 0.00 O ATOM 199 CB VAL A 17 3.261 2.591 -2.307 1.00 0.00 C ATOM 200 CG1 VAL A 17 4.643 3.091 -1.914 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.783 3.267 -3.582 1.00 0.00 C ATOM 0 H VAL A 17 1.279 0.600 -2.007 1.00 0.00 H new ATOM 0 HA VAL A 17 3.908 0.800 -3.323 1.00 0.00 H new ATOM 0 HB VAL A 17 2.567 2.846 -1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.618 4.174 -1.797 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.942 2.631 -0.972 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.360 2.826 -2.691 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.784 4.348 -3.443 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.450 3.007 -4.404 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.772 2.932 -3.815 1.00 0.00 H new ATOM 211 N CYS A 18 3.273 0.815 -0.067 1.00 0.00 N ATOM 212 CA CYS A 18 3.711 0.280 1.217 1.00 0.00 C ATOM 213 C CYS A 18 2.976 -1.016 1.546 1.00 0.00 C ATOM 214 O CYS A 18 3.522 -1.902 2.202 1.00 0.00 O ATOM 215 CB CYS A 18 3.477 1.307 2.327 1.00 0.00 C ATOM 216 SG CYS A 18 1.767 1.929 2.416 1.00 0.00 S ATOM 0 H CYS A 18 2.524 1.504 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 18 4.777 0.065 1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.739 0.857 3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.151 2.150 2.176 1.00 0.00 H new ATOM 221 N GLY A 19 1.733 -1.119 1.084 1.00 0.00 N ATOM 222 CA GLY A 19 0.944 -2.310 1.338 1.00 0.00 C ATOM 223 C GLY A 19 -0.102 -2.093 2.414 1.00 0.00 C ATOM 224 O GLY A 19 -0.415 -3.006 3.180 1.00 0.00 O ATOM 0 H GLY A 19 1.259 -0.399 0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.453 -2.621 0.416 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.605 -3.123 1.637 1.00 0.00 H new ATOM 228 N LYS A 20 -0.644 -0.882 2.475 1.00 0.00 N ATOM 229 CA LYS A 20 -1.660 -0.546 3.465 1.00 0.00 C ATOM 230 C LYS A 20 -3.058 -0.847 2.933 1.00 0.00 C ATOM 231 O LYS A 20 -3.231 -1.149 1.753 1.00 0.00 O ATOM 232 CB LYS A 20 -1.557 0.930 3.852 1.00 0.00 C ATOM 233 CG LYS A 20 -2.048 1.226 5.259 1.00 0.00 C ATOM 234 CD LYS A 20 -1.619 2.609 5.720 1.00 0.00 C ATOM 235 CE LYS A 20 -0.270 2.569 6.421 1.00 0.00 C ATOM 236 NZ LYS A 20 -0.113 3.693 7.385 1.00 0.00 N ATOM 0 H LYS A 20 -0.396 -0.115 1.849 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.487 -1.159 4.349 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.518 1.248 3.764 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.133 1.524 3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.135 1.152 5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.659 0.475 5.947 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.565 3.279 4.862 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.370 3.017 6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.162 1.621 6.948 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.527 2.613 5.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.819 3.631 7.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.190 4.598 6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.858 3.636 8.109 1.00 0.00 H new ATOM 250 N ALA A 21 -4.052 -0.759 3.810 1.00 0.00 N ATOM 251 CA ALA A 21 -5.434 -1.018 3.428 1.00 0.00 C ATOM 252 C ALA A 21 -6.355 0.101 3.905 1.00 0.00 C ATOM 253 O ALA A 21 -6.057 0.789 4.881 1.00 0.00 O ATOM 254 CB ALA A 21 -5.895 -2.357 3.985 1.00 0.00 C ATOM 0 H ALA A 21 -3.926 -0.510 4.791 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.483 -1.054 2.340 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.929 -2.537 3.691 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.262 -3.152 3.591 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.824 -2.343 5.073 1.00 0.00 H new ATOM 260 N PHE A 22 -7.474 0.277 3.211 1.00 0.00 N ATOM 261 CA PHE A 22 -8.437 1.313 3.563 1.00 0.00 C ATOM 262 C PHE A 22 -9.855 0.888 3.190 1.00 0.00 C ATOM 263 O PHE A 22 -10.055 0.102 2.264 1.00 0.00 O ATOM 264 CB PHE A 22 -8.085 2.626 2.862 1.00 0.00 C ATOM 265 CG PHE A 22 -6.653 3.040 3.047 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.640 2.409 2.344 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.321 4.059 3.925 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.321 2.787 2.512 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.004 4.442 4.096 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.003 3.804 3.390 1.00 0.00 C ATOM 0 H PHE A 22 -7.736 -0.285 2.401 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.394 1.462 4.642 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.291 2.526 1.796 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.735 3.416 3.240 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.883 1.612 1.657 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.100 4.559 4.482 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.540 2.288 1.957 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.758 5.240 4.781 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.973 4.100 3.524 1.00 0.00 H new ATOM 280 N SER A 23 -10.835 1.412 3.919 1.00 0.00 N ATOM 281 CA SER A 23 -12.233 1.085 3.668 1.00 0.00 C ATOM 282 C SER A 23 -12.736 1.780 2.406 1.00 0.00 C ATOM 283 O SER A 23 -13.344 1.152 1.538 1.00 0.00 O ATOM 284 CB SER A 23 -13.096 1.488 4.865 1.00 0.00 C ATOM 285 OG SER A 23 -14.464 1.571 4.503 1.00 0.00 O ATOM 0 H SER A 23 -10.686 2.065 4.688 1.00 0.00 H new ATOM 0 HA SER A 23 -12.308 0.007 3.522 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.972 0.761 5.668 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.760 2.450 5.252 1.00 0.00 H new ATOM 0 HG SER A 23 -14.994 1.829 5.286 1.00 0.00 H new ATOM 291 N HIS A 24 -12.479 3.080 2.312 1.00 0.00 N ATOM 292 CA HIS A 24 -12.905 3.862 1.157 1.00 0.00 C ATOM 293 C HIS A 24 -11.702 4.317 0.335 1.00 0.00 C ATOM 294 O HIS A 24 -10.742 4.867 0.875 1.00 0.00 O ATOM 295 CB HIS A 24 -13.718 5.076 1.607 1.00 0.00 C ATOM 296 CG HIS A 24 -13.180 5.733 2.842 1.00 0.00 C ATOM 297 ND1 HIS A 24 -12.957 5.238 4.082 1.00 0.00 N flip ATOM 298 CD2 HIS A 24 -12.804 7.059 2.886 1.00 0.00 C flip ATOM 299 CE1 HIS A 24 -12.454 6.264 4.845 1.00 0.00 C flip ATOM 300 NE2 HIS A 24 -12.372 7.351 4.099 1.00 0.00 N flip ATOM 0 H HIS A 24 -11.978 3.615 3.022 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.532 3.227 0.531 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.743 5.806 0.798 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -14.747 4.767 1.789 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.855 7.750 2.058 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.172 6.193 5.885 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.032 8.262 4.408 1.00 0.00 H new ATOM 308 N ARG A 25 -11.761 4.083 -0.971 1.00 0.00 N ATOM 309 CA ARG A 25 -10.676 4.466 -1.866 1.00 0.00 C ATOM 310 C ARG A 25 -10.155 5.859 -1.523 1.00 0.00 C ATOM 311 O ARG A 25 -8.947 6.072 -1.424 1.00 0.00 O ATOM 312 CB ARG A 25 -11.150 4.432 -3.321 1.00 0.00 C ATOM 313 CG ARG A 25 -10.050 4.085 -4.311 1.00 0.00 C ATOM 314 CD ARG A 25 -9.238 5.312 -4.694 1.00 0.00 C ATOM 315 NE ARG A 25 -9.937 6.151 -5.662 1.00 0.00 N ATOM 316 CZ ARG A 25 -9.320 6.982 -6.495 1.00 0.00 C ATOM 317 NH1 ARG A 25 -7.999 7.084 -6.478 1.00 0.00 N ATOM 318 NH2 ARG A 25 -10.026 7.714 -7.349 1.00 0.00 N ATOM 0 H ARG A 25 -12.549 3.630 -1.434 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.864 3.750 -1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.955 3.703 -3.415 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.568 5.404 -3.581 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.392 3.333 -3.876 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.490 3.645 -5.206 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.020 5.896 -3.800 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.281 4.998 -5.111 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.955 6.096 -5.701 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.453 6.524 -5.824 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.529 7.723 -7.119 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.043 7.639 -7.366 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.551 8.352 -7.988 1.00 0.00 H new ATOM 332 N GLN A 26 -11.074 6.802 -1.344 1.00 0.00 N ATOM 333 CA GLN A 26 -10.707 8.173 -1.013 1.00 0.00 C ATOM 334 C GLN A 26 -9.662 8.204 0.098 1.00 0.00 C ATOM 335 O GLN A 26 -8.673 8.931 0.013 1.00 0.00 O ATOM 336 CB GLN A 26 -11.943 8.967 -0.588 1.00 0.00 C ATOM 337 CG GLN A 26 -11.641 10.408 -0.209 1.00 0.00 C ATOM 338 CD GLN A 26 -11.318 11.272 -1.412 1.00 0.00 C ATOM 339 OE1 GLN A 26 -10.216 11.809 -1.526 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.279 11.410 -2.318 1.00 0.00 N ATOM 0 H GLN A 26 -12.078 6.641 -1.423 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.278 8.632 -1.904 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.667 8.959 -1.402 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.411 8.468 0.260 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.498 10.829 0.316 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.801 10.429 0.485 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.178 10.947 -2.183 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.119 11.979 -3.149 1.00 0.00 H new ATOM 349 N SER A 27 -9.889 7.410 1.139 1.00 0.00 N ATOM 350 CA SER A 27 -8.970 7.350 2.270 1.00 0.00 C ATOM 351 C SER A 27 -7.563 6.985 1.806 1.00 0.00 C ATOM 352 O SER A 27 -6.580 7.601 2.223 1.00 0.00 O ATOM 353 CB SER A 27 -9.460 6.329 3.299 1.00 0.00 C ATOM 354 OG SER A 27 -9.123 6.731 4.615 1.00 0.00 O ATOM 0 H SER A 27 -10.701 6.799 1.223 1.00 0.00 H new ATOM 0 HA SER A 27 -8.938 8.336 2.734 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.541 6.214 3.216 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.019 5.355 3.088 1.00 0.00 H new ATOM 0 HG SER A 27 -9.448 6.063 5.254 1.00 0.00 H new ATOM 360 N LEU A 28 -7.473 5.981 0.942 1.00 0.00 N ATOM 361 CA LEU A 28 -6.187 5.533 0.420 1.00 0.00 C ATOM 362 C LEU A 28 -5.496 6.649 -0.357 1.00 0.00 C ATOM 363 O LEU A 28 -4.359 7.015 -0.058 1.00 0.00 O ATOM 364 CB LEU A 28 -6.377 4.311 -0.480 1.00 0.00 C ATOM 365 CG LEU A 28 -5.201 3.961 -1.394 1.00 0.00 C ATOM 366 CD1 LEU A 28 -3.966 3.629 -0.571 1.00 0.00 C ATOM 367 CD2 LEU A 28 -5.563 2.799 -2.307 1.00 0.00 C ATOM 0 H LEU A 28 -8.276 5.461 0.588 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.555 5.259 1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.589 3.449 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.258 4.475 -1.101 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.977 4.829 -2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.140 3.383 -1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.694 4.489 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.177 2.777 0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.715 2.564 -2.950 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.814 1.927 -1.704 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.420 3.073 -2.922 1.00 0.00 H new ATOM 379 N SER A 29 -6.190 7.186 -1.354 1.00 0.00 N ATOM 380 CA SER A 29 -5.643 8.260 -2.176 1.00 0.00 C ATOM 381 C SER A 29 -4.905 9.280 -1.315 1.00 0.00 C ATOM 382 O SER A 29 -3.724 9.552 -1.529 1.00 0.00 O ATOM 383 CB SER A 29 -6.760 8.951 -2.960 1.00 0.00 C ATOM 384 OG SER A 29 -7.302 8.087 -3.944 1.00 0.00 O ATOM 0 H SER A 29 -7.133 6.895 -1.613 1.00 0.00 H new ATOM 0 HA SER A 29 -4.934 7.821 -2.878 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.547 9.267 -2.276 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.371 9.851 -3.436 1.00 0.00 H new ATOM 0 HG SER A 29 -8.114 8.488 -4.320 1.00 0.00 H new ATOM 390 N VAL A 30 -5.610 9.842 -0.338 1.00 0.00 N ATOM 391 CA VAL A 30 -5.024 10.832 0.557 1.00 0.00 C ATOM 392 C VAL A 30 -3.746 10.303 1.199 1.00 0.00 C ATOM 393 O VAL A 30 -2.761 11.029 1.338 1.00 0.00 O ATOM 394 CB VAL A 30 -6.011 11.241 1.666 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.363 12.235 2.618 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.281 11.820 1.061 1.00 0.00 C ATOM 0 H VAL A 30 -6.589 9.628 -0.146 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.788 11.707 -0.049 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.280 10.351 2.236 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.076 12.512 3.395 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.485 11.780 3.077 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.064 13.126 2.066 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.967 12.104 1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.033 12.699 0.466 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.754 11.073 0.424 1.00 0.00 H new ATOM 406 N HIS A 31 -3.768 9.032 1.589 1.00 0.00 N ATOM 407 CA HIS A 31 -2.610 8.405 2.216 1.00 0.00 C ATOM 408 C HIS A 31 -1.450 8.298 1.231 1.00 0.00 C ATOM 409 O HIS A 31 -0.363 8.816 1.481 1.00 0.00 O ATOM 410 CB HIS A 31 -2.978 7.017 2.741 1.00 0.00 C ATOM 411 CG HIS A 31 -1.824 6.063 2.774 1.00 0.00 C ATOM 412 ND1 HIS A 31 -0.906 6.028 3.803 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.441 5.105 1.898 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.008 5.091 3.557 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.310 4.516 2.407 1.00 0.00 N ATOM 0 H HIS A 31 -4.574 8.417 1.482 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.297 9.031 3.052 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.387 7.115 3.747 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.767 6.599 2.116 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.919 6.631 4.625 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.933 4.851 0.971 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.831 4.838 4.189 1.00 0.00 H new ATOM 423 N GLN A 32 -1.691 7.622 0.112 1.00 0.00 N ATOM 424 CA GLN A 32 -0.665 7.447 -0.910 1.00 0.00 C ATOM 425 C GLN A 32 0.199 8.697 -1.034 1.00 0.00 C ATOM 426 O GLN A 32 1.386 8.614 -1.349 1.00 0.00 O ATOM 427 CB GLN A 32 -1.309 7.122 -2.258 1.00 0.00 C ATOM 428 CG GLN A 32 -1.571 5.639 -2.466 1.00 0.00 C ATOM 429 CD GLN A 32 -2.442 5.363 -3.676 1.00 0.00 C ATOM 430 OE1 GLN A 32 -3.550 5.889 -3.791 1.00 0.00 O ATOM 431 NE2 GLN A 32 -1.945 4.535 -4.587 1.00 0.00 N ATOM 0 H GLN A 32 -2.587 7.187 -0.110 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.027 6.616 -0.610 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.251 7.664 -2.341 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.662 7.484 -3.057 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.620 5.119 -2.582 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.051 5.231 -1.577 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.022 4.122 -4.451 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.486 4.312 -5.423 1.00 0.00 H new ATOM 440 N ARG A 33 -0.405 9.855 -0.784 1.00 0.00 N ATOM 441 CA ARG A 33 0.310 11.123 -0.870 1.00 0.00 C ATOM 442 C ARG A 33 1.653 11.040 -0.152 1.00 0.00 C ATOM 443 O ARG A 33 2.681 11.458 -0.686 1.00 0.00 O ATOM 444 CB ARG A 33 -0.533 12.249 -0.268 1.00 0.00 C ATOM 445 CG ARG A 33 -1.818 12.524 -1.033 1.00 0.00 C ATOM 446 CD ARG A 33 -2.295 13.952 -0.825 1.00 0.00 C ATOM 447 NE ARG A 33 -2.613 14.225 0.575 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.593 15.441 1.109 1.00 0.00 C ATOM 449 NH1 ARG A 33 -2.274 16.491 0.365 1.00 0.00 N ATOM 450 NH2 ARG A 33 -2.895 15.608 2.391 1.00 0.00 N ATOM 0 H ARG A 33 -1.387 9.941 -0.521 1.00 0.00 H new ATOM 0 HA ARG A 33 0.493 11.337 -1.923 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.781 11.995 0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.063 13.161 -0.237 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.655 12.345 -2.096 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.592 11.829 -0.707 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.524 14.644 -1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.177 14.132 -1.439 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.864 13.439 1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.043 16.366 -0.621 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.260 17.423 0.778 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.142 14.803 2.966 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.880 16.542 2.801 1.00 0.00 H new ATOM 464 N ILE A 34 1.637 10.497 1.061 1.00 0.00 N ATOM 465 CA ILE A 34 2.854 10.359 1.852 1.00 0.00 C ATOM 466 C ILE A 34 4.013 9.861 0.994 1.00 0.00 C ATOM 467 O ILE A 34 5.175 10.166 1.265 1.00 0.00 O ATOM 468 CB ILE A 34 2.652 9.391 3.032 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.472 7.960 2.522 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.452 9.816 3.866 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.319 6.939 3.627 1.00 0.00 C ATOM 0 H ILE A 34 0.795 10.146 1.517 1.00 0.00 H new ATOM 0 HA ILE A 34 3.091 11.349 2.241 1.00 0.00 H new ATOM 0 HB ILE A 34 3.540 9.422 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.594 7.920 1.878 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.331 7.692 1.907 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.322 9.122 4.696 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.617 10.821 4.255 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.557 9.810 3.245 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.196 5.947 3.192 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.208 6.950 4.258 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.443 7.183 4.229 1.00 0.00 H new ATOM 483 N HIS A 35 3.689 9.095 -0.042 1.00 0.00 N ATOM 484 CA HIS A 35 4.703 8.557 -0.942 1.00 0.00 C ATOM 485 C HIS A 35 5.069 9.574 -2.018 1.00 0.00 C ATOM 486 O HIS A 35 5.445 9.207 -3.132 1.00 0.00 O ATOM 487 CB HIS A 35 4.204 7.266 -1.593 1.00 0.00 C ATOM 488 CG HIS A 35 3.538 6.330 -0.633 1.00 0.00 C ATOM 489 ND1 HIS A 35 4.128 5.910 0.541 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.324 5.732 -0.676 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.307 5.094 1.177 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.205 4.969 0.459 1.00 0.00 N ATOM 0 H HIS A 35 2.732 8.833 -0.279 1.00 0.00 H new ATOM 0 HA HIS A 35 5.595 8.338 -0.355 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.502 7.518 -2.388 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.046 6.755 -2.060 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.054 6.187 0.867 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.586 5.836 -1.458 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.503 4.611 2.123 1.00 0.00 H new ATOM 500 N SER A 36 4.958 10.854 -1.678 1.00 0.00 N ATOM 501 CA SER A 36 5.273 11.925 -2.617 1.00 0.00 C ATOM 502 C SER A 36 6.595 12.595 -2.252 1.00 0.00 C ATOM 503 O SER A 36 7.490 12.722 -3.087 1.00 0.00 O ATOM 504 CB SER A 36 4.150 12.964 -2.634 1.00 0.00 C ATOM 505 OG SER A 36 3.038 12.500 -3.381 1.00 0.00 O ATOM 0 H SER A 36 4.652 11.175 -0.759 1.00 0.00 H new ATOM 0 HA SER A 36 5.369 11.487 -3.611 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.839 13.185 -1.613 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.518 13.895 -3.064 1.00 0.00 H new ATOM 0 HG SER A 36 2.466 11.948 -2.808 1.00 0.00 H new ATOM 511 N GLY A 37 6.709 13.022 -0.998 1.00 0.00 N ATOM 512 CA GLY A 37 7.923 13.674 -0.545 1.00 0.00 C ATOM 513 C GLY A 37 8.246 13.356 0.902 1.00 0.00 C ATOM 514 O GLY A 37 7.634 13.907 1.818 1.00 0.00 O ATOM 0 H GLY A 37 5.982 12.928 -0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.756 13.364 -1.177 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.818 14.753 -0.662 1.00 0.00 H new ATOM 518 N LYS A 38 9.209 12.465 1.110 1.00 0.00 N ATOM 519 CA LYS A 38 9.612 12.073 2.456 1.00 0.00 C ATOM 520 C LYS A 38 10.831 12.869 2.911 1.00 0.00 C ATOM 521 O LYS A 38 10.862 13.394 4.024 1.00 0.00 O ATOM 522 CB LYS A 38 9.921 10.575 2.502 1.00 0.00 C ATOM 523 CG LYS A 38 8.715 9.716 2.843 1.00 0.00 C ATOM 524 CD LYS A 38 8.342 9.835 4.311 1.00 0.00 C ATOM 525 CE LYS A 38 9.263 9.003 5.189 1.00 0.00 C ATOM 526 NZ LYS A 38 8.734 8.866 6.575 1.00 0.00 N ATOM 0 H LYS A 38 9.726 12.000 0.363 1.00 0.00 H new ATOM 0 HA LYS A 38 8.786 12.288 3.134 1.00 0.00 H new ATOM 0 HB2 LYS A 38 10.316 10.264 1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.704 10.396 3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.868 10.016 2.226 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.930 8.674 2.605 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.392 10.880 4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.311 9.511 4.453 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.388 8.014 4.749 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.250 9.465 5.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.390 8.292 7.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.638 9.808 7.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.804 8.402 6.547 1.00 0.00 H new ATOM 540 N LYS A 39 11.834 12.955 2.044 1.00 0.00 N ATOM 541 CA LYS A 39 13.055 13.689 2.355 1.00 0.00 C ATOM 542 C LYS A 39 13.817 13.018 3.494 1.00 0.00 C ATOM 543 O LYS A 39 14.144 13.641 4.504 1.00 0.00 O ATOM 544 CB LYS A 39 12.723 15.135 2.731 1.00 0.00 C ATOM 545 CG LYS A 39 13.946 16.026 2.855 1.00 0.00 C ATOM 546 CD LYS A 39 13.560 17.491 2.967 1.00 0.00 C ATOM 547 CE LYS A 39 14.762 18.361 3.302 1.00 0.00 C ATOM 548 NZ LYS A 39 15.020 18.410 4.767 1.00 0.00 N ATOM 0 H LYS A 39 11.825 12.525 1.119 1.00 0.00 H new ATOM 0 HA LYS A 39 13.687 13.687 1.467 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.054 15.553 1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.182 15.141 3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.523 15.733 3.732 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.590 15.884 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.119 17.825 2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.798 17.610 3.737 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.644 17.975 2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.594 19.371 2.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.847 19.013 4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.188 18.802 5.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.205 17.449 5.119 1.00 0.00 H new ATOM 562 N PRO A 40 14.108 11.720 3.328 1.00 0.00 N ATOM 563 CA PRO A 40 14.837 10.938 4.332 1.00 0.00 C ATOM 564 C PRO A 40 16.300 11.353 4.439 1.00 0.00 C ATOM 565 O PRO A 40 16.918 11.746 3.449 1.00 0.00 O ATOM 566 CB PRO A 40 14.725 9.502 3.812 1.00 0.00 C ATOM 567 CG PRO A 40 14.531 9.645 2.342 1.00 0.00 C ATOM 568 CD PRO A 40 13.748 10.914 2.149 1.00 0.00 C ATOM 0 HA PRO A 40 14.428 11.077 5.333 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.623 8.928 4.039 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.887 8.978 4.273 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.489 9.695 1.825 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.993 8.789 1.934 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.020 11.416 1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.676 10.722 2.106 1.00 0.00 H new ATOM 576 N SER A 41 16.849 11.262 5.646 1.00 0.00 N ATOM 577 CA SER A 41 18.240 11.632 5.883 1.00 0.00 C ATOM 578 C SER A 41 19.066 10.412 6.279 1.00 0.00 C ATOM 579 O SER A 41 18.522 9.378 6.664 1.00 0.00 O ATOM 580 CB SER A 41 18.327 12.698 6.976 1.00 0.00 C ATOM 581 OG SER A 41 17.665 12.275 8.155 1.00 0.00 O ATOM 0 H SER A 41 16.352 10.935 6.475 1.00 0.00 H new ATOM 0 HA SER A 41 18.645 12.039 4.956 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.373 12.910 7.199 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.882 13.627 6.619 1.00 0.00 H new ATOM 0 HG SER A 41 17.737 12.973 8.839 1.00 0.00 H new ATOM 587 N GLY A 42 20.386 10.542 6.180 1.00 0.00 N ATOM 588 CA GLY A 42 21.267 9.443 6.531 1.00 0.00 C ATOM 589 C GLY A 42 22.638 9.575 5.898 1.00 0.00 C ATOM 590 O GLY A 42 22.842 10.350 4.963 1.00 0.00 O ATOM 0 H GLY A 42 20.860 11.388 5.863 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.373 9.398 7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.814 8.503 6.216 1.00 0.00 H new ATOM 594 N PRO A 43 23.609 8.806 6.413 1.00 0.00 N ATOM 595 CA PRO A 43 24.985 8.823 5.908 1.00 0.00 C ATOM 596 C PRO A 43 25.100 8.207 4.518 1.00 0.00 C ATOM 597 O PRO A 43 24.158 7.587 4.023 1.00 0.00 O ATOM 598 CB PRO A 43 25.749 7.980 6.931 1.00 0.00 C ATOM 599 CG PRO A 43 24.721 7.077 7.521 1.00 0.00 C ATOM 600 CD PRO A 43 23.437 7.860 7.528 1.00 0.00 C ATOM 0 HA PRO A 43 25.367 9.838 5.801 1.00 0.00 H new ATOM 0 HB2 PRO A 43 26.550 7.412 6.457 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.211 8.606 7.694 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.619 6.165 6.933 1.00 0.00 H new ATOM 0 HG3 PRO A 43 25.000 6.775 8.531 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.572 7.214 7.378 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.287 8.378 8.475 1.00 0.00 H new ATOM 608 N SER A 44 26.259 8.382 3.892 1.00 0.00 N ATOM 609 CA SER A 44 26.496 7.845 2.557 1.00 0.00 C ATOM 610 C SER A 44 27.051 6.426 2.632 1.00 0.00 C ATOM 611 O SER A 44 27.439 5.955 3.701 1.00 0.00 O ATOM 612 CB SER A 44 27.466 8.744 1.788 1.00 0.00 C ATOM 613 OG SER A 44 26.965 10.066 1.686 1.00 0.00 O ATOM 0 H SER A 44 27.049 8.892 4.288 1.00 0.00 H new ATOM 0 HA SER A 44 25.542 7.816 2.030 1.00 0.00 H new ATOM 0 HB2 SER A 44 28.433 8.756 2.292 1.00 0.00 H new ATOM 0 HB3 SER A 44 27.631 8.337 0.791 1.00 0.00 H new ATOM 0 HG SER A 44 27.604 10.621 1.192 1.00 0.00 H new ATOM 619 N SER A 45 27.085 5.750 1.488 1.00 0.00 N ATOM 620 CA SER A 45 27.588 4.383 1.423 1.00 0.00 C ATOM 621 C SER A 45 29.113 4.364 1.436 1.00 0.00 C ATOM 622 O SER A 45 29.757 4.524 0.400 1.00 0.00 O ATOM 623 CB SER A 45 27.069 3.685 0.164 1.00 0.00 C ATOM 624 OG SER A 45 25.730 3.255 0.335 1.00 0.00 O ATOM 0 H SER A 45 26.770 6.127 0.594 1.00 0.00 H new ATOM 0 HA SER A 45 27.228 3.848 2.301 1.00 0.00 H new ATOM 0 HB2 SER A 45 27.130 4.366 -0.685 1.00 0.00 H new ATOM 0 HB3 SER A 45 27.702 2.829 -0.068 1.00 0.00 H new ATOM 0 HG SER A 45 25.421 2.814 -0.484 1.00 0.00 H new ATOM 630 N GLY A 46 29.686 4.168 2.620 1.00 0.00 N ATOM 631 CA GLY A 46 31.132 4.132 2.748 1.00 0.00 C ATOM 632 C GLY A 46 31.594 4.364 4.173 1.00 0.00 C ATOM 633 O GLY A 46 32.782 4.209 4.450 1.00 0.00 O ATOM 0 H GLY A 46 29.175 4.034 3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 46 31.500 3.166 2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 46 31.570 4.891 2.099 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 1.065 3.566 1.142 1.00 0.00 ZN