USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 306 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+ 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0402 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -9.16! C(o=-10!,f=-9.2!) USER MOD Single : A 14 GLN : amide:sc= -6.25! C(o=-6.2!,f=-7.8!) USER MOD Single : A 16 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.14) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.116 USER MOD Single : A 27 HIS : no HD1:sc= -2.52 X(o=-2.5,f=-2.5!) USER MOD Single : A 29 ASN : amide:sc= -0.0448 K(o=-0.045,f=-1.3!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 32 GLN : amide:sc= -0.26 K(o=-0.26,f=-0.9) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -166:sc= -0.0157 (180deg=-0.189) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc=-0.00985 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.046 -16.898 4.777 1.00 0.00 N ATOM 2 CA GLY A 1 3.623 -17.317 6.041 1.00 0.00 C ATOM 3 C GLY A 1 3.180 -18.708 6.448 1.00 0.00 C ATOM 4 O GLY A 1 3.589 -19.699 5.843 1.00 0.00 O ATOM 0 H1 GLY A 1 3.380 -15.941 4.543 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.335 -17.558 4.027 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.009 -16.894 4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.710 -17.293 5.966 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.341 -16.607 6.819 1.00 0.00 H new ATOM 8 N SER A 2 2.344 -18.783 7.479 1.00 0.00 N ATOM 9 CA SER A 2 1.850 -20.064 7.970 1.00 0.00 C ATOM 10 C SER A 2 0.457 -20.356 7.420 1.00 0.00 C ATOM 11 O SER A 2 0.185 -21.457 6.943 1.00 0.00 O ATOM 12 CB SER A 2 1.819 -20.070 9.500 1.00 0.00 C ATOM 13 OG SER A 2 3.129 -20.024 10.037 1.00 0.00 O ATOM 0 H SER A 2 1.995 -17.972 7.990 1.00 0.00 H new ATOM 0 HA SER A 2 2.529 -20.844 7.625 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.246 -19.215 9.859 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.309 -20.966 9.853 1.00 0.00 H new ATOM 0 HG SER A 2 3.082 -20.027 11.016 1.00 0.00 H new ATOM 19 N SER A 3 -0.421 -19.361 7.492 1.00 0.00 N ATOM 20 CA SER A 3 -1.788 -19.511 7.006 1.00 0.00 C ATOM 21 C SER A 3 -2.050 -18.579 5.826 1.00 0.00 C ATOM 22 O SER A 3 -2.360 -19.028 4.724 1.00 0.00 O ATOM 23 CB SER A 3 -2.786 -19.223 8.129 1.00 0.00 C ATOM 24 OG SER A 3 -3.062 -20.394 8.878 1.00 0.00 O ATOM 0 H SER A 3 -0.210 -18.442 7.882 1.00 0.00 H new ATOM 0 HA SER A 3 -1.917 -20.540 6.670 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.385 -18.452 8.787 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.711 -18.831 7.706 1.00 0.00 H new ATOM 0 HG SER A 3 -3.701 -20.183 9.591 1.00 0.00 H new ATOM 30 N GLY A 4 -1.922 -17.278 6.068 1.00 0.00 N ATOM 31 CA GLY A 4 -2.149 -16.302 5.018 1.00 0.00 C ATOM 32 C GLY A 4 -3.268 -15.337 5.355 1.00 0.00 C ATOM 33 O GLY A 4 -3.034 -14.141 5.528 1.00 0.00 O ATOM 0 H GLY A 4 -1.665 -16.882 6.972 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.231 -15.742 4.843 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.388 -16.821 4.090 1.00 0.00 H new ATOM 37 N SER A 5 -4.488 -15.857 5.446 1.00 0.00 N ATOM 38 CA SER A 5 -5.649 -15.032 5.759 1.00 0.00 C ATOM 39 C SER A 5 -5.324 -14.035 6.867 1.00 0.00 C ATOM 40 O SER A 5 -5.081 -14.419 8.011 1.00 0.00 O ATOM 41 CB SER A 5 -6.829 -15.911 6.178 1.00 0.00 C ATOM 42 OG SER A 5 -8.039 -15.174 6.181 1.00 0.00 O ATOM 0 H SER A 5 -4.698 -16.845 5.307 1.00 0.00 H new ATOM 0 HA SER A 5 -5.921 -14.476 4.862 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.917 -16.757 5.496 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.647 -16.320 7.172 1.00 0.00 H new ATOM 0 HG SER A 5 -8.778 -15.759 6.450 1.00 0.00 H new ATOM 48 N SER A 6 -5.323 -12.752 6.519 1.00 0.00 N ATOM 49 CA SER A 6 -5.024 -11.699 7.482 1.00 0.00 C ATOM 50 C SER A 6 -6.262 -10.853 7.763 1.00 0.00 C ATOM 51 O SER A 6 -6.184 -9.628 7.854 1.00 0.00 O ATOM 52 CB SER A 6 -3.892 -10.810 6.963 1.00 0.00 C ATOM 53 OG SER A 6 -4.230 -10.231 5.714 1.00 0.00 O ATOM 0 H SER A 6 -5.526 -12.417 5.577 1.00 0.00 H new ATOM 0 HA SER A 6 -4.708 -12.171 8.413 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.682 -10.023 7.687 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.981 -11.399 6.860 1.00 0.00 H new ATOM 0 HG SER A 6 -3.491 -9.666 5.405 1.00 0.00 H new ATOM 59 N GLY A 7 -7.406 -11.517 7.899 1.00 0.00 N ATOM 60 CA GLY A 7 -8.646 -10.811 8.168 1.00 0.00 C ATOM 61 C GLY A 7 -9.413 -10.484 6.903 1.00 0.00 C ATOM 62 O GLY A 7 -10.320 -11.219 6.511 1.00 0.00 O ATOM 0 H GLY A 7 -7.496 -12.530 7.828 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.272 -11.418 8.822 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.426 -9.888 8.705 1.00 0.00 H new ATOM 66 N SER A 8 -9.051 -9.377 6.262 1.00 0.00 N ATOM 67 CA SER A 8 -9.716 -8.951 5.036 1.00 0.00 C ATOM 68 C SER A 8 -9.034 -9.553 3.811 1.00 0.00 C ATOM 69 O SER A 8 -8.125 -8.955 3.236 1.00 0.00 O ATOM 70 CB SER A 8 -9.716 -7.425 4.935 1.00 0.00 C ATOM 71 OG SER A 8 -10.683 -6.856 5.800 1.00 0.00 O ATOM 0 H SER A 8 -8.301 -8.759 6.571 1.00 0.00 H new ATOM 0 HA SER A 8 -10.746 -9.306 5.068 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.728 -7.041 5.187 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.922 -7.126 3.907 1.00 0.00 H new ATOM 0 HG SER A 8 -10.661 -5.880 5.718 1.00 0.00 H new ATOM 77 N SER A 9 -9.480 -10.742 3.418 1.00 0.00 N ATOM 78 CA SER A 9 -8.912 -11.428 2.263 1.00 0.00 C ATOM 79 C SER A 9 -8.545 -10.434 1.167 1.00 0.00 C ATOM 80 O SER A 9 -7.405 -10.396 0.701 1.00 0.00 O ATOM 81 CB SER A 9 -9.901 -12.462 1.720 1.00 0.00 C ATOM 82 OG SER A 9 -11.167 -11.876 1.475 1.00 0.00 O ATOM 0 H SER A 9 -10.233 -11.250 3.882 1.00 0.00 H new ATOM 0 HA SER A 9 -8.004 -11.938 2.585 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.512 -12.893 0.798 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.007 -13.279 2.434 1.00 0.00 H new ATOM 0 HG SER A 9 -11.781 -12.556 1.127 1.00 0.00 H new ATOM 88 N THR A 10 -9.519 -9.628 0.757 1.00 0.00 N ATOM 89 CA THR A 10 -9.301 -8.633 -0.286 1.00 0.00 C ATOM 90 C THR A 10 -9.504 -7.220 0.250 1.00 0.00 C ATOM 91 O THR A 10 -9.969 -7.033 1.375 1.00 0.00 O ATOM 92 CB THR A 10 -10.245 -8.857 -1.482 1.00 0.00 C ATOM 93 OG1 THR A 10 -11.608 -8.808 -1.046 1.00 0.00 O ATOM 94 CG2 THR A 10 -9.967 -10.196 -2.148 1.00 0.00 C ATOM 0 H THR A 10 -10.468 -9.645 1.132 1.00 0.00 H new ATOM 0 HA THR A 10 -8.270 -8.747 -0.620 1.00 0.00 H new ATOM 0 HB THR A 10 -10.068 -8.065 -2.209 1.00 0.00 H new ATOM 0 HG1 THR A 10 -12.202 -8.950 -1.813 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.646 -10.332 -2.990 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.937 -10.218 -2.505 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.118 -10.999 -1.427 1.00 0.00 H new ATOM 102 N LYS A 11 -9.154 -6.228 -0.561 1.00 0.00 N ATOM 103 CA LYS A 11 -9.300 -4.831 -0.170 1.00 0.00 C ATOM 104 C LYS A 11 -9.721 -3.974 -1.359 1.00 0.00 C ATOM 105 O LYS A 11 -9.611 -4.396 -2.510 1.00 0.00 O ATOM 106 CB LYS A 11 -7.987 -4.304 0.413 1.00 0.00 C ATOM 107 CG LYS A 11 -6.917 -4.047 -0.634 1.00 0.00 C ATOM 108 CD LYS A 11 -6.083 -5.290 -0.896 1.00 0.00 C ATOM 109 CE LYS A 11 -4.987 -5.456 0.145 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.099 -6.611 -0.164 1.00 0.00 N ATOM 0 H LYS A 11 -8.767 -6.366 -1.494 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.078 -4.772 0.591 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.185 -3.378 0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.607 -5.022 1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.386 -3.720 -1.562 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.269 -3.236 -0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.727 -6.169 -0.891 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.637 -5.227 -1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.392 -4.544 0.195 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.438 -5.597 1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.365 -6.690 0.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.662 -7.485 -0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.649 -6.465 -1.090 1.00 0.00 H new ATOM 124 N SER A 12 -10.202 -2.769 -1.073 1.00 0.00 N ATOM 125 CA SER A 12 -10.642 -1.853 -2.120 1.00 0.00 C ATOM 126 C SER A 12 -9.492 -0.961 -2.579 1.00 0.00 C ATOM 127 O SER A 12 -9.177 -0.897 -3.767 1.00 0.00 O ATOM 128 CB SER A 12 -11.802 -0.992 -1.618 1.00 0.00 C ATOM 129 OG SER A 12 -12.609 -0.546 -2.695 1.00 0.00 O ATOM 0 H SER A 12 -10.297 -2.404 -0.125 1.00 0.00 H new ATOM 0 HA SER A 12 -10.980 -2.446 -2.970 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.409 -1.566 -0.918 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.412 -0.133 -1.072 1.00 0.00 H new ATOM 0 HG SER A 12 -13.345 0.001 -2.348 1.00 0.00 H new ATOM 135 N HIS A 13 -8.870 -0.272 -1.627 1.00 0.00 N ATOM 136 CA HIS A 13 -7.755 0.617 -1.932 1.00 0.00 C ATOM 137 C HIS A 13 -6.441 0.037 -1.417 1.00 0.00 C ATOM 138 O HIS A 13 -6.317 -0.289 -0.237 1.00 0.00 O ATOM 139 CB HIS A 13 -7.992 1.997 -1.318 1.00 0.00 C ATOM 140 CG HIS A 13 -9.404 2.477 -1.452 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.413 2.524 -0.551 1.00 0.00 N flip ATOM 142 CD2 HIS A 13 -9.918 2.985 -2.627 1.00 0.00 C flip ATOM 143 CE1 HIS A 13 -11.507 3.054 -1.191 1.00 0.00 C flip ATOM 144 NE2 HIS A 13 -11.181 3.325 -2.442 1.00 0.00 N flip ATOM 0 H HIS A 13 -9.119 -0.312 -0.639 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.688 0.717 -3.015 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.726 1.966 -0.261 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.326 2.717 -1.794 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.373 3.089 -3.554 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.476 3.222 -0.744 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.799 3.728 -3.146 1.00 0.00 H new ATOM 152 N GLN A 14 -5.464 -0.088 -2.310 1.00 0.00 N ATOM 153 CA GLN A 14 -4.161 -0.630 -1.945 1.00 0.00 C ATOM 154 C GLN A 14 -3.050 0.369 -2.254 1.00 0.00 C ATOM 155 O GLN A 14 -3.044 0.999 -3.312 1.00 0.00 O ATOM 156 CB GLN A 14 -3.904 -1.942 -2.689 1.00 0.00 C ATOM 157 CG GLN A 14 -2.457 -2.403 -2.627 1.00 0.00 C ATOM 158 CD GLN A 14 -1.628 -1.883 -3.785 1.00 0.00 C ATOM 159 OE1 GLN A 14 -1.941 -0.847 -4.371 1.00 0.00 O ATOM 160 NE2 GLN A 14 -0.564 -2.602 -4.121 1.00 0.00 N ATOM 0 H GLN A 14 -5.550 0.179 -3.291 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.164 -0.823 -0.872 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.543 -2.719 -2.269 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.194 -1.821 -3.733 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.013 -2.069 -1.689 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.427 -3.493 -2.624 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.342 -3.455 -3.607 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.031 -2.302 -4.893 1.00 0.00 H new ATOM 169 N CYS A 15 -2.112 0.509 -1.323 1.00 0.00 N ATOM 170 CA CYS A 15 -0.997 1.432 -1.494 1.00 0.00 C ATOM 171 C CYS A 15 -0.011 0.907 -2.533 1.00 0.00 C ATOM 172 O CYS A 15 0.085 -0.300 -2.761 1.00 0.00 O ATOM 173 CB CYS A 15 -0.280 1.651 -0.160 1.00 0.00 C ATOM 174 SG CYS A 15 0.840 3.087 -0.145 1.00 0.00 S ATOM 0 H CYS A 15 -2.102 -0.005 -0.442 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.396 2.384 -1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.026 1.777 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.291 0.756 0.084 1.00 0.00 H new ATOM 179 N HIS A 16 0.721 1.821 -3.162 1.00 0.00 N ATOM 180 CA HIS A 16 1.701 1.451 -4.177 1.00 0.00 C ATOM 181 C HIS A 16 3.122 1.642 -3.655 1.00 0.00 C ATOM 182 O HIS A 16 4.074 1.090 -4.206 1.00 0.00 O ATOM 183 CB HIS A 16 1.494 2.282 -5.443 1.00 0.00 C ATOM 184 CG HIS A 16 2.659 2.242 -6.384 1.00 0.00 C ATOM 185 ND1 HIS A 16 2.863 1.218 -7.284 1.00 0.00 N ATOM 186 CD2 HIS A 16 3.684 3.108 -6.561 1.00 0.00 C ATOM 187 CE1 HIS A 16 3.965 1.455 -7.974 1.00 0.00 C ATOM 188 NE2 HIS A 16 4.481 2.596 -7.555 1.00 0.00 N ATOM 0 H HIS A 16 0.654 2.824 -2.987 1.00 0.00 H new ATOM 0 HA HIS A 16 1.559 0.397 -4.417 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.606 1.922 -5.962 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.301 3.317 -5.161 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.845 4.030 -6.021 1.00 0.00 H new ATOM 0 HE1 HIS A 16 4.374 0.823 -8.749 1.00 0.00 H new ATOM 0 HE2 HIS A 16 5.334 3.027 -7.912 1.00 0.00 H new ATOM 196 N GLU A 17 3.256 2.428 -2.592 1.00 0.00 N ATOM 197 CA GLU A 17 4.562 2.693 -1.999 1.00 0.00 C ATOM 198 C GLU A 17 5.059 1.481 -1.216 1.00 0.00 C ATOM 199 O GLU A 17 6.245 1.151 -1.249 1.00 0.00 O ATOM 200 CB GLU A 17 4.491 3.914 -1.079 1.00 0.00 C ATOM 201 CG GLU A 17 3.782 5.105 -1.702 1.00 0.00 C ATOM 202 CD GLU A 17 4.463 5.593 -2.966 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.711 5.582 -3.009 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.748 5.986 -3.911 1.00 0.00 O ATOM 0 H GLU A 17 2.478 2.892 -2.124 1.00 0.00 H new ATOM 0 HA GLU A 17 5.265 2.896 -2.807 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.976 3.636 -0.159 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.503 4.209 -0.802 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.752 4.831 -1.931 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.742 5.919 -0.978 1.00 0.00 H new ATOM 211 N CYS A 18 4.145 0.823 -0.512 1.00 0.00 N ATOM 212 CA CYS A 18 4.488 -0.352 0.280 1.00 0.00 C ATOM 213 C CYS A 18 3.635 -1.550 -0.125 1.00 0.00 C ATOM 214 O CYS A 18 4.121 -2.679 -0.190 1.00 0.00 O ATOM 215 CB CYS A 18 4.302 -0.060 1.771 1.00 0.00 C ATOM 216 SG CYS A 18 2.614 0.454 2.222 1.00 0.00 S ATOM 0 H CYS A 18 3.160 1.084 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 18 5.534 -0.593 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.563 -0.952 2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.000 0.723 2.067 1.00 0.00 H new ATOM 221 N GLY A 19 2.359 -1.296 -0.398 1.00 0.00 N ATOM 222 CA GLY A 19 1.458 -2.363 -0.793 1.00 0.00 C ATOM 223 C GLY A 19 0.591 -2.845 0.353 1.00 0.00 C ATOM 224 O GLY A 19 0.539 -4.041 0.639 1.00 0.00 O ATOM 0 H GLY A 19 1.933 -0.370 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.820 -2.014 -1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.039 -3.199 -1.182 1.00 0.00 H new ATOM 228 N ARG A 20 -0.089 -1.913 1.012 1.00 0.00 N ATOM 229 CA ARG A 20 -0.955 -2.249 2.135 1.00 0.00 C ATOM 230 C ARG A 20 -2.412 -2.334 1.692 1.00 0.00 C ATOM 231 O ARG A 20 -2.748 -1.995 0.558 1.00 0.00 O ATOM 232 CB ARG A 20 -0.809 -1.210 3.248 1.00 0.00 C ATOM 233 CG ARG A 20 0.340 -1.495 4.201 1.00 0.00 C ATOM 234 CD ARG A 20 0.138 -0.803 5.540 1.00 0.00 C ATOM 235 NE ARG A 20 1.408 -0.468 6.180 1.00 0.00 N ATOM 236 CZ ARG A 20 1.549 -0.303 7.491 1.00 0.00 C ATOM 237 NH1 ARG A 20 0.505 -0.442 8.296 1.00 0.00 N ATOM 238 NH2 ARG A 20 2.737 0.000 7.998 1.00 0.00 N ATOM 0 H ARG A 20 -0.057 -0.919 0.787 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.652 -3.224 2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.662 -0.228 2.799 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.738 -1.165 3.816 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.428 -2.570 4.356 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.276 -1.160 3.755 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.445 0.106 5.394 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.440 -1.450 6.199 1.00 0.00 H new ATOM 0 HE ARG A 20 2.231 -0.355 5.588 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.409 -0.676 7.909 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.616 -0.315 9.302 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.543 0.106 7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.845 0.127 9.004 1.00 0.00 H new ATOM 252 N GLY A 21 -3.275 -2.790 2.595 1.00 0.00 N ATOM 253 CA GLY A 21 -4.686 -2.912 2.278 1.00 0.00 C ATOM 254 C GLY A 21 -5.569 -2.192 3.278 1.00 0.00 C ATOM 255 O GLY A 21 -5.542 -2.493 4.471 1.00 0.00 O ATOM 0 H GLY A 21 -3.022 -3.077 3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.868 -2.509 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.959 -3.967 2.250 1.00 0.00 H new ATOM 259 N PHE A 22 -6.354 -1.236 2.791 1.00 0.00 N ATOM 260 CA PHE A 22 -7.247 -0.469 3.651 1.00 0.00 C ATOM 261 C PHE A 22 -8.694 -0.595 3.182 1.00 0.00 C ATOM 262 O PHE A 22 -8.991 -0.446 1.996 1.00 0.00 O ATOM 263 CB PHE A 22 -6.832 1.004 3.670 1.00 0.00 C ATOM 264 CG PHE A 22 -5.430 1.225 4.161 1.00 0.00 C ATOM 265 CD1 PHE A 22 -5.174 1.403 5.511 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.367 1.255 3.272 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.885 1.606 5.966 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.076 1.457 3.722 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.835 1.634 5.070 1.00 0.00 C ATOM 0 H PHE A 22 -6.389 -0.974 1.806 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.174 -0.873 4.661 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.925 1.412 2.664 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.523 1.560 4.304 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.992 1.383 6.216 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.550 1.119 2.216 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.699 1.743 7.021 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.256 1.476 3.020 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.827 1.794 5.423 1.00 0.00 H new ATOM 279 N THR A 23 -9.593 -0.871 4.122 1.00 0.00 N ATOM 280 CA THR A 23 -11.008 -1.019 3.807 1.00 0.00 C ATOM 281 C THR A 23 -11.623 0.315 3.399 1.00 0.00 C ATOM 282 O THR A 23 -12.296 0.412 2.372 1.00 0.00 O ATOM 283 CB THR A 23 -11.793 -1.590 5.003 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.276 -2.876 5.360 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.273 -1.706 4.673 1.00 0.00 C ATOM 0 H THR A 23 -9.365 -0.997 5.108 1.00 0.00 H new ATOM 0 HA THR A 23 -11.075 -1.717 2.972 1.00 0.00 H new ATOM 0 HB THR A 23 -11.677 -0.907 5.844 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.780 -3.231 6.122 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.807 -2.111 5.533 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.670 -0.720 4.431 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.404 -2.370 3.818 1.00 0.00 H new ATOM 293 N LEU A 24 -11.388 1.341 4.209 1.00 0.00 N ATOM 294 CA LEU A 24 -11.918 2.671 3.932 1.00 0.00 C ATOM 295 C LEU A 24 -10.889 3.527 3.200 1.00 0.00 C ATOM 296 O LEU A 24 -9.727 3.598 3.600 1.00 0.00 O ATOM 297 CB LEU A 24 -12.335 3.357 5.234 1.00 0.00 C ATOM 298 CG LEU A 24 -13.697 2.954 5.799 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.866 3.483 7.215 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.818 3.458 4.901 1.00 0.00 C ATOM 0 H LEU A 24 -10.834 1.277 5.063 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.792 2.560 3.291 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.576 3.151 5.989 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.337 4.434 5.069 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.747 1.866 5.832 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.841 3.186 7.600 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -13.083 3.072 7.853 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.794 4.571 7.208 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.780 3.162 5.319 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.770 4.545 4.835 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.707 3.029 3.905 1.00 0.00 H new ATOM 312 N LYS A 25 -11.324 4.177 2.126 1.00 0.00 N ATOM 313 CA LYS A 25 -10.442 5.031 1.339 1.00 0.00 C ATOM 314 C LYS A 25 -9.623 5.947 2.243 1.00 0.00 C ATOM 315 O LYS A 25 -8.394 5.952 2.187 1.00 0.00 O ATOM 316 CB LYS A 25 -11.258 5.868 0.351 1.00 0.00 C ATOM 317 CG LYS A 25 -10.444 6.938 -0.356 1.00 0.00 C ATOM 318 CD LYS A 25 -9.554 6.341 -1.434 1.00 0.00 C ATOM 319 CE LYS A 25 -10.344 6.018 -2.693 1.00 0.00 C ATOM 320 NZ LYS A 25 -10.479 7.204 -3.582 1.00 0.00 N ATOM 0 H LYS A 25 -12.282 4.129 1.780 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.757 4.390 0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.699 5.207 -0.395 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.082 6.343 0.884 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.115 7.672 -0.802 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.830 7.469 0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.753 7.040 -1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.082 5.434 -1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.850 5.212 -3.235 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.335 5.656 -2.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.023 6.943 -4.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.973 7.965 -3.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.535 7.534 -3.866 1.00 0.00 H new ATOM 334 N SER A 26 -10.313 6.720 3.075 1.00 0.00 N ATOM 335 CA SER A 26 -9.649 7.642 3.990 1.00 0.00 C ATOM 336 C SER A 26 -8.404 7.003 4.597 1.00 0.00 C ATOM 337 O SER A 26 -7.302 7.541 4.493 1.00 0.00 O ATOM 338 CB SER A 26 -10.610 8.072 5.100 1.00 0.00 C ATOM 339 OG SER A 26 -11.134 6.947 5.785 1.00 0.00 O ATOM 0 H SER A 26 -11.331 6.727 3.135 1.00 0.00 H new ATOM 0 HA SER A 26 -9.344 8.522 3.423 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.090 8.721 5.805 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.426 8.655 4.673 1.00 0.00 H new ATOM 0 HG SER A 26 -11.744 7.248 6.490 1.00 0.00 H new ATOM 345 N HIS A 27 -8.589 5.850 5.232 1.00 0.00 N ATOM 346 CA HIS A 27 -7.482 5.135 5.857 1.00 0.00 C ATOM 347 C HIS A 27 -6.236 5.188 4.977 1.00 0.00 C ATOM 348 O HIS A 27 -5.222 5.778 5.353 1.00 0.00 O ATOM 349 CB HIS A 27 -7.871 3.681 6.123 1.00 0.00 C ATOM 350 CG HIS A 27 -8.944 3.528 7.157 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.729 2.399 7.265 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.359 4.368 8.134 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.582 2.553 8.262 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.377 3.739 8.806 1.00 0.00 N ATOM 0 H HIS A 27 -9.495 5.391 5.327 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.257 5.622 6.806 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.208 3.227 5.191 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.987 3.130 6.444 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.963 5.350 8.345 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.321 1.832 8.578 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.892 4.125 9.597 1.00 0.00 H new ATOM 362 N LEU A 28 -6.319 4.567 3.806 1.00 0.00 N ATOM 363 CA LEU A 28 -5.198 4.543 2.872 1.00 0.00 C ATOM 364 C LEU A 28 -4.621 5.941 2.677 1.00 0.00 C ATOM 365 O LEU A 28 -3.409 6.140 2.760 1.00 0.00 O ATOM 366 CB LEU A 28 -5.643 3.970 1.525 1.00 0.00 C ATOM 367 CG LEU A 28 -4.730 4.267 0.335 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.422 3.500 0.461 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.429 3.923 -0.972 1.00 0.00 C ATOM 0 H LEU A 28 -7.150 4.073 3.480 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.421 3.905 3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.735 2.889 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.637 4.355 1.300 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.503 5.333 0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.785 3.724 -0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.914 3.796 1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.629 2.430 0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.765 4.141 -1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.686 2.864 -0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.338 4.518 -1.066 1.00 0.00 H new ATOM 381 N ASN A 29 -5.497 6.907 2.421 1.00 0.00 N ATOM 382 CA ASN A 29 -5.074 8.288 2.216 1.00 0.00 C ATOM 383 C ASN A 29 -4.220 8.774 3.383 1.00 0.00 C ATOM 384 O ASN A 29 -3.103 9.252 3.189 1.00 0.00 O ATOM 385 CB ASN A 29 -6.294 9.197 2.049 1.00 0.00 C ATOM 386 CG ASN A 29 -5.956 10.491 1.334 1.00 0.00 C ATOM 387 OD1 ASN A 29 -4.933 11.117 1.610 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.818 10.899 0.410 1.00 0.00 N ATOM 0 H ASN A 29 -6.504 6.759 2.351 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.473 8.327 1.308 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.065 8.667 1.490 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.711 9.425 3.030 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.644 11.763 -0.103 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.654 10.348 0.214 1.00 0.00 H new ATOM 395 N GLN A 30 -4.754 8.647 4.593 1.00 0.00 N ATOM 396 CA GLN A 30 -4.041 9.074 5.791 1.00 0.00 C ATOM 397 C GLN A 30 -2.803 8.214 6.022 1.00 0.00 C ATOM 398 O GLN A 30 -1.993 8.498 6.905 1.00 0.00 O ATOM 399 CB GLN A 30 -4.961 9.003 7.011 1.00 0.00 C ATOM 400 CG GLN A 30 -4.634 10.032 8.081 1.00 0.00 C ATOM 401 CD GLN A 30 -5.385 11.334 7.887 1.00 0.00 C ATOM 402 OE1 GLN A 30 -5.477 11.851 6.773 1.00 0.00 O ATOM 403 NE2 GLN A 30 -5.928 11.872 8.973 1.00 0.00 N ATOM 0 H GLN A 30 -5.678 8.252 4.770 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.723 10.106 5.645 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.992 9.144 6.687 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.897 8.006 7.446 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.875 9.621 9.061 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.562 10.231 8.073 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.827 11.409 9.876 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.446 12.748 8.904 1.00 0.00 H new ATOM 412 N HIS A 31 -2.662 7.161 5.223 1.00 0.00 N ATOM 413 CA HIS A 31 -1.521 6.259 5.341 1.00 0.00 C ATOM 414 C HIS A 31 -0.419 6.646 4.359 1.00 0.00 C ATOM 415 O HIS A 31 0.755 6.708 4.723 1.00 0.00 O ATOM 416 CB HIS A 31 -1.958 4.815 5.092 1.00 0.00 C ATOM 417 CG HIS A 31 -0.873 3.950 4.530 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.033 3.272 5.318 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.552 3.651 3.249 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.865 2.596 4.546 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.531 2.809 3.286 1.00 0.00 N ATOM 0 H HIS A 31 -3.323 6.911 4.487 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.127 6.342 6.354 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.307 4.383 6.030 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.805 4.813 4.406 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.057 3.290 6.338 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.055 4.009 2.363 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.680 1.975 4.887 1.00 0.00 H new ATOM 429 N GLN A 32 -0.806 6.904 3.114 1.00 0.00 N ATOM 430 CA GLN A 32 0.150 7.283 2.081 1.00 0.00 C ATOM 431 C GLN A 32 1.021 8.446 2.545 1.00 0.00 C ATOM 432 O GLN A 32 2.182 8.559 2.153 1.00 0.00 O ATOM 433 CB GLN A 32 -0.583 7.662 0.792 1.00 0.00 C ATOM 434 CG GLN A 32 -1.167 6.469 0.052 1.00 0.00 C ATOM 435 CD GLN A 32 -1.477 6.779 -1.399 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.418 7.932 -1.827 1.00 0.00 O ATOM 437 NE2 GLN A 32 -1.811 5.747 -2.167 1.00 0.00 N ATOM 0 H GLN A 32 -1.774 6.857 2.797 1.00 0.00 H new ATOM 0 HA GLN A 32 0.794 6.426 1.886 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.386 8.359 1.032 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.108 8.186 0.132 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.465 5.637 0.100 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.079 6.146 0.554 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.848 4.808 -1.771 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.031 5.894 -3.152 1.00 0.00 H new ATOM 446 N ARG A 33 0.452 9.308 3.381 1.00 0.00 N ATOM 447 CA ARG A 33 1.176 10.463 3.897 1.00 0.00 C ATOM 448 C ARG A 33 2.480 10.034 4.564 1.00 0.00 C ATOM 449 O ARG A 33 3.412 10.828 4.693 1.00 0.00 O ATOM 450 CB ARG A 33 0.309 11.231 4.896 1.00 0.00 C ATOM 451 CG ARG A 33 -0.426 10.335 5.880 1.00 0.00 C ATOM 452 CD ARG A 33 -0.920 11.118 7.086 1.00 0.00 C ATOM 453 NE ARG A 33 0.176 11.530 7.959 1.00 0.00 N ATOM 454 CZ ARG A 33 0.863 10.688 8.723 1.00 0.00 C ATOM 455 NH1 ARG A 33 0.568 9.395 8.722 1.00 0.00 N ATOM 456 NH2 ARG A 33 1.847 11.138 9.490 1.00 0.00 N ATOM 0 H ARG A 33 -0.508 9.228 3.715 1.00 0.00 H new ATOM 0 HA ARG A 33 1.415 11.115 3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.939 11.926 5.451 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.419 11.829 4.348 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.272 9.862 5.381 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.237 9.536 6.211 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.464 12.000 6.747 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.623 10.507 7.651 1.00 0.00 H new ATOM 0 HE ARG A 33 0.428 12.518 7.983 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.188 9.045 8.134 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.097 8.751 9.310 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.077 12.132 9.494 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.374 10.490 10.076 1.00 0.00 H new ATOM 470 N ILE A 34 2.537 8.775 4.984 1.00 0.00 N ATOM 471 CA ILE A 34 3.726 8.241 5.637 1.00 0.00 C ATOM 472 C ILE A 34 4.904 8.183 4.670 1.00 0.00 C ATOM 473 O ILE A 34 6.063 8.200 5.084 1.00 0.00 O ATOM 474 CB ILE A 34 3.472 6.833 6.205 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.541 5.789 5.089 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.123 6.780 6.905 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.341 4.370 5.575 1.00 0.00 C ATOM 0 H ILE A 34 1.774 8.106 4.884 1.00 0.00 H new ATOM 0 HA ILE A 34 3.966 8.916 6.458 1.00 0.00 H new ATOM 0 HB ILE A 34 4.248 6.607 6.936 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.782 6.018 4.341 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.509 5.862 4.594 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.958 5.778 7.301 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.109 7.501 7.723 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.334 7.023 6.193 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.403 3.684 4.730 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.115 4.122 6.301 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.361 4.281 6.044 1.00 0.00 H new ATOM 489 N HIS A 35 4.599 8.115 3.378 1.00 0.00 N ATOM 490 CA HIS A 35 5.632 8.056 2.350 1.00 0.00 C ATOM 491 C HIS A 35 5.979 9.454 1.848 1.00 0.00 C ATOM 492 O HIS A 35 6.484 9.619 0.737 1.00 0.00 O ATOM 493 CB HIS A 35 5.172 7.181 1.184 1.00 0.00 C ATOM 494 CG HIS A 35 4.672 5.834 1.606 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.482 4.874 2.174 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.434 5.289 1.542 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.766 3.797 2.439 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.519 4.023 2.065 1.00 0.00 N ATOM 0 H HIS A 35 3.645 8.099 3.018 1.00 0.00 H new ATOM 0 HA HIS A 35 6.526 7.616 2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.381 7.699 0.642 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.002 7.050 0.489 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.479 4.979 2.360 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.545 5.763 1.152 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.136 2.886 2.886 1.00 0.00 H new ATOM 506 N THR A 36 5.703 10.460 2.672 1.00 0.00 N ATOM 507 CA THR A 36 5.983 11.843 2.311 1.00 0.00 C ATOM 508 C THR A 36 5.746 12.779 3.491 1.00 0.00 C ATOM 509 O THR A 36 4.630 12.886 3.996 1.00 0.00 O ATOM 510 CB THR A 36 5.114 12.302 1.125 1.00 0.00 C ATOM 511 OG1 THR A 36 5.309 13.700 0.886 1.00 0.00 O ATOM 512 CG2 THR A 36 3.642 12.029 1.396 1.00 0.00 C ATOM 0 H THR A 36 5.285 10.342 3.595 1.00 0.00 H new ATOM 0 HA THR A 36 7.033 11.886 2.021 1.00 0.00 H new ATOM 0 HB THR A 36 5.416 11.738 0.242 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.754 13.983 0.130 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.048 12.361 0.545 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.492 10.960 1.548 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.330 12.570 2.290 1.00 0.00 H new ATOM 520 N GLY A 37 6.805 13.455 3.927 1.00 0.00 N ATOM 521 CA GLY A 37 6.691 14.373 5.045 1.00 0.00 C ATOM 522 C GLY A 37 7.813 15.392 5.076 1.00 0.00 C ATOM 523 O GLY A 37 7.619 16.548 4.704 1.00 0.00 O ATOM 0 H GLY A 37 7.740 13.383 3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.734 14.892 4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.692 13.808 5.977 1.00 0.00 H new ATOM 527 N GLU A 38 8.989 14.961 5.521 1.00 0.00 N ATOM 528 CA GLU A 38 10.145 15.846 5.601 1.00 0.00 C ATOM 529 C GLU A 38 11.073 15.638 4.408 1.00 0.00 C ATOM 530 O GLU A 38 11.414 14.507 4.061 1.00 0.00 O ATOM 531 CB GLU A 38 10.910 15.605 6.904 1.00 0.00 C ATOM 532 CG GLU A 38 10.065 15.799 8.152 1.00 0.00 C ATOM 533 CD GLU A 38 9.873 17.261 8.505 1.00 0.00 C ATOM 534 OE1 GLU A 38 9.471 18.039 7.616 1.00 0.00 O ATOM 535 OE2 GLU A 38 10.125 17.626 9.672 1.00 0.00 O ATOM 0 H GLU A 38 9.166 14.006 5.831 1.00 0.00 H new ATOM 0 HA GLU A 38 9.785 16.875 5.584 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.308 14.590 6.899 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.763 16.282 6.945 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.090 15.334 8.002 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.538 15.286 8.990 1.00 0.00 H new ATOM 542 N LYS A 39 11.478 16.738 3.783 1.00 0.00 N ATOM 543 CA LYS A 39 12.367 16.679 2.628 1.00 0.00 C ATOM 544 C LYS A 39 13.751 17.216 2.979 1.00 0.00 C ATOM 545 O LYS A 39 14.110 18.344 2.640 1.00 0.00 O ATOM 546 CB LYS A 39 11.778 17.479 1.464 1.00 0.00 C ATOM 547 CG LYS A 39 11.310 18.869 1.856 1.00 0.00 C ATOM 548 CD LYS A 39 10.725 19.617 0.669 1.00 0.00 C ATOM 549 CE LYS A 39 11.807 20.032 -0.315 1.00 0.00 C ATOM 550 NZ LYS A 39 12.691 21.092 0.246 1.00 0.00 N ATOM 0 H LYS A 39 11.205 17.682 4.057 1.00 0.00 H new ATOM 0 HA LYS A 39 12.466 15.635 2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.528 17.566 0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.937 16.927 1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.561 18.793 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.147 19.434 2.266 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.995 18.985 0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.193 20.501 1.021 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.407 19.162 -0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.344 20.394 -1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.256 21.514 -0.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.109 21.829 0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.326 20.675 0.956 1.00 0.00 H new ATOM 564 N PRO A 40 14.549 16.390 3.673 1.00 0.00 N ATOM 565 CA PRO A 40 15.907 16.761 4.083 1.00 0.00 C ATOM 566 C PRO A 40 16.865 16.851 2.900 1.00 0.00 C ATOM 567 O PRO A 40 17.839 17.603 2.934 1.00 0.00 O ATOM 568 CB PRO A 40 16.318 15.621 5.018 1.00 0.00 C ATOM 569 CG PRO A 40 15.493 14.459 4.585 1.00 0.00 C ATOM 570 CD PRO A 40 14.186 15.032 4.110 1.00 0.00 C ATOM 0 HA PRO A 40 15.938 17.746 4.549 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.383 15.404 4.933 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.127 15.876 6.060 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.988 13.904 3.788 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.337 13.763 5.409 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.763 14.446 3.294 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.442 15.051 4.907 1.00 0.00 H new ATOM 578 N SER A 41 16.582 16.080 1.855 1.00 0.00 N ATOM 579 CA SER A 41 17.421 16.070 0.662 1.00 0.00 C ATOM 580 C SER A 41 16.775 15.249 -0.450 1.00 0.00 C ATOM 581 O SER A 41 16.552 14.048 -0.301 1.00 0.00 O ATOM 582 CB SER A 41 18.805 15.506 0.991 1.00 0.00 C ATOM 583 OG SER A 41 19.564 15.299 -0.188 1.00 0.00 O ATOM 0 H SER A 41 15.778 15.454 1.810 1.00 0.00 H new ATOM 0 HA SER A 41 17.529 17.098 0.315 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.334 16.193 1.652 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.699 14.564 1.529 1.00 0.00 H new ATOM 0 HG SER A 41 20.445 14.940 0.049 1.00 0.00 H new ATOM 589 N GLY A 42 16.477 15.907 -1.566 1.00 0.00 N ATOM 590 CA GLY A 42 15.860 15.224 -2.688 1.00 0.00 C ATOM 591 C GLY A 42 15.573 16.156 -3.848 1.00 0.00 C ATOM 592 O GLY A 42 15.923 17.336 -3.825 1.00 0.00 O ATOM 0 H GLY A 42 16.652 16.901 -1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.515 14.421 -3.025 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.930 14.760 -2.360 1.00 0.00 H new ATOM 596 N PRO A 43 14.922 15.623 -4.893 1.00 0.00 N ATOM 597 CA PRO A 43 14.575 16.398 -6.088 1.00 0.00 C ATOM 598 C PRO A 43 13.488 17.432 -5.813 1.00 0.00 C ATOM 599 O PRO A 43 12.708 17.291 -4.871 1.00 0.00 O ATOM 600 CB PRO A 43 14.066 15.335 -7.064 1.00 0.00 C ATOM 601 CG PRO A 43 13.581 14.225 -6.197 1.00 0.00 C ATOM 602 CD PRO A 43 14.474 14.223 -4.988 1.00 0.00 C ATOM 0 HA PRO A 43 15.423 16.970 -6.463 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.265 15.725 -7.692 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.859 14.998 -7.731 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.540 14.378 -5.913 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.631 13.270 -6.721 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.937 13.911 -4.092 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.314 13.539 -5.110 1.00 0.00 H new ATOM 610 N SER A 44 13.443 18.471 -6.640 1.00 0.00 N ATOM 611 CA SER A 44 12.454 19.531 -6.484 1.00 0.00 C ATOM 612 C SER A 44 11.200 19.228 -7.298 1.00 0.00 C ATOM 613 O SER A 44 11.224 18.406 -8.214 1.00 0.00 O ATOM 614 CB SER A 44 13.043 20.875 -6.915 1.00 0.00 C ATOM 615 OG SER A 44 12.157 21.940 -6.616 1.00 0.00 O ATOM 0 H SER A 44 14.080 18.602 -7.426 1.00 0.00 H new ATOM 0 HA SER A 44 12.178 19.584 -5.431 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.995 21.037 -6.410 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.249 20.859 -7.985 1.00 0.00 H new ATOM 0 HG SER A 44 12.558 22.788 -6.900 1.00 0.00 H new ATOM 621 N SER A 45 10.104 19.898 -6.956 1.00 0.00 N ATOM 622 CA SER A 45 8.838 19.698 -7.652 1.00 0.00 C ATOM 623 C SER A 45 8.558 20.851 -8.612 1.00 0.00 C ATOM 624 O SER A 45 9.250 21.868 -8.597 1.00 0.00 O ATOM 625 CB SER A 45 7.693 19.569 -6.645 1.00 0.00 C ATOM 626 OG SER A 45 7.753 18.330 -5.961 1.00 0.00 O ATOM 0 H SER A 45 10.067 20.584 -6.202 1.00 0.00 H new ATOM 0 HA SER A 45 8.911 18.776 -8.229 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.742 20.387 -5.927 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.738 19.656 -7.163 1.00 0.00 H new ATOM 0 HG SER A 45 7.012 18.273 -5.322 1.00 0.00 H new ATOM 632 N GLY A 46 7.537 20.683 -9.448 1.00 0.00 N ATOM 633 CA GLY A 46 7.183 21.716 -10.403 1.00 0.00 C ATOM 634 C GLY A 46 6.019 21.314 -11.286 1.00 0.00 C ATOM 635 O GLY A 46 6.132 20.330 -12.016 1.00 0.00 O ATOM 0 H GLY A 46 6.949 19.850 -9.480 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.930 22.631 -9.867 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.048 21.941 -11.027 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 2.064 2.643 1.861 1.00 0.00 ZN