USER MOD reduce.3.24.130724 H: found=0, std=0, add=444, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 441 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 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 40 HIS HD1 : A 40 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 55 GLN : amide:sc= 0 X(o=0.79,f=0.61) USER MOD Set 1.2: A 57 THR OG1 : rot 39:sc= 0.785 USER MOD Set 2.1: A 10 MET CE :methyl 156:sc= -2.33 (180deg=-3.74!) USER MOD Set 2.2: A 18 LYS NZ :NH3+ -152:sc= -0.13 (180deg=-0.645) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.144 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.224) USER MOD Single : A 20 ASN : amide:sc= -0.121 K(o=-0.12,f=-2.2!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -120:sc= -1.06 USER MOD Single : A 30 THR OG1 : rot 44:sc= 0.888 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -114:sc= -2.91! (180deg=-5.39!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0306 X(o=-0.031,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 33:sc= 0.151 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.785 -12.099 -17.662 1.00 0.00 N ATOM 2 CA GLY A 1 19.996 -12.257 -18.870 1.00 0.00 C ATOM 3 C GLY A 1 18.525 -11.969 -18.644 1.00 0.00 C ATOM 4 O GLY A 1 17.991 -10.988 -19.161 1.00 0.00 O ATOM 0 H1 GLY A 1 21.783 -12.307 -17.869 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.700 -11.122 -17.317 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.439 -12.755 -16.933 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.380 -11.588 -19.641 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.110 -13.274 -19.245 1.00 0.00 H new ATOM 8 N SER A 2 17.868 -12.827 -17.871 1.00 0.00 N ATOM 9 CA SER A 2 16.448 -12.663 -17.582 1.00 0.00 C ATOM 10 C SER A 2 16.180 -12.785 -16.085 1.00 0.00 C ATOM 11 O SER A 2 15.489 -11.953 -15.497 1.00 0.00 O ATOM 12 CB SER A 2 15.627 -13.704 -18.345 1.00 0.00 C ATOM 13 OG SER A 2 15.906 -15.014 -17.882 1.00 0.00 O ATOM 0 H SER A 2 18.296 -13.643 -17.433 1.00 0.00 H new ATOM 0 HA SER A 2 16.150 -11.666 -17.907 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.564 -13.492 -18.226 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.848 -13.637 -19.410 1.00 0.00 H new ATOM 0 HG SER A 2 15.367 -15.660 -18.385 1.00 0.00 H new ATOM 19 N SER A 3 16.733 -13.828 -15.475 1.00 0.00 N ATOM 20 CA SER A 3 16.552 -14.063 -14.047 1.00 0.00 C ATOM 21 C SER A 3 17.613 -13.326 -13.236 1.00 0.00 C ATOM 22 O SER A 3 18.560 -12.770 -13.792 1.00 0.00 O ATOM 23 CB SER A 3 16.610 -15.561 -13.744 1.00 0.00 C ATOM 24 OG SER A 3 15.876 -15.874 -12.572 1.00 0.00 O ATOM 0 H SER A 3 17.310 -14.524 -15.947 1.00 0.00 H new ATOM 0 HA SER A 3 15.572 -13.680 -13.762 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.209 -16.122 -14.588 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.648 -15.870 -13.620 1.00 0.00 H new ATOM 0 HG SER A 3 15.928 -16.838 -12.401 1.00 0.00 H new ATOM 30 N GLY A 4 17.448 -13.328 -11.917 1.00 0.00 N ATOM 31 CA GLY A 4 18.399 -12.656 -11.050 1.00 0.00 C ATOM 32 C GLY A 4 17.919 -12.577 -9.614 1.00 0.00 C ATOM 33 O GLY A 4 16.758 -12.864 -9.325 1.00 0.00 O ATOM 0 H GLY A 4 16.674 -13.782 -11.433 1.00 0.00 H new ATOM 0 HA2 GLY A 4 19.352 -13.184 -11.083 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.580 -11.649 -11.425 1.00 0.00 H new ATOM 37 N SER A 5 18.814 -12.186 -8.713 1.00 0.00 N ATOM 38 CA SER A 5 18.477 -12.075 -7.299 1.00 0.00 C ATOM 39 C SER A 5 17.738 -10.770 -7.018 1.00 0.00 C ATOM 40 O SER A 5 18.046 -9.731 -7.602 1.00 0.00 O ATOM 41 CB SER A 5 19.743 -12.152 -6.443 1.00 0.00 C ATOM 42 OG SER A 5 20.478 -13.329 -6.725 1.00 0.00 O ATOM 0 H SER A 5 19.778 -11.941 -8.937 1.00 0.00 H new ATOM 0 HA SER A 5 17.822 -12.907 -7.041 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.366 -11.277 -6.630 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.474 -12.132 -5.387 1.00 0.00 H new ATOM 0 HG SER A 5 21.283 -13.354 -6.167 1.00 0.00 H new ATOM 48 N SER A 6 16.760 -10.833 -6.119 1.00 0.00 N ATOM 49 CA SER A 6 15.973 -9.658 -5.763 1.00 0.00 C ATOM 50 C SER A 6 15.560 -9.707 -4.295 1.00 0.00 C ATOM 51 O SER A 6 15.084 -10.730 -3.806 1.00 0.00 O ATOM 52 CB SER A 6 14.731 -9.561 -6.651 1.00 0.00 C ATOM 53 OG SER A 6 13.861 -8.538 -6.201 1.00 0.00 O ATOM 0 H SER A 6 16.494 -11.685 -5.625 1.00 0.00 H new ATOM 0 HA SER A 6 16.592 -8.775 -5.920 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.030 -9.361 -7.680 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.205 -10.516 -6.652 1.00 0.00 H new ATOM 0 HG SER A 6 13.076 -8.495 -6.786 1.00 0.00 H new ATOM 59 N GLY A 7 15.745 -8.590 -3.597 1.00 0.00 N ATOM 60 CA GLY A 7 15.388 -8.525 -2.192 1.00 0.00 C ATOM 61 C GLY A 7 14.020 -7.911 -1.970 1.00 0.00 C ATOM 62 O GLY A 7 13.286 -7.650 -2.924 1.00 0.00 O ATOM 0 H GLY A 7 16.136 -7.729 -3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.405 -9.529 -1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.136 -7.941 -1.657 1.00 0.00 H new ATOM 66 N HIS A 8 13.673 -7.681 -0.708 1.00 0.00 N ATOM 67 CA HIS A 8 12.383 -7.094 -0.363 1.00 0.00 C ATOM 68 C HIS A 8 12.446 -5.571 -0.420 1.00 0.00 C ATOM 69 O HIS A 8 13.459 -4.955 -0.088 1.00 0.00 O ATOM 70 CB HIS A 8 11.949 -7.547 1.031 1.00 0.00 C ATOM 71 CG HIS A 8 11.927 -9.035 1.198 1.00 0.00 C ATOM 72 ND1 HIS A 8 10.822 -9.809 0.908 1.00 0.00 N ATOM 73 CD2 HIS A 8 12.883 -9.893 1.625 1.00 0.00 C ATOM 74 CE1 HIS A 8 11.100 -11.077 1.152 1.00 0.00 C ATOM 75 NE2 HIS A 8 12.344 -11.155 1.588 1.00 0.00 N ATOM 0 H HIS A 8 14.267 -7.892 0.093 1.00 0.00 H new ATOM 0 HA HIS A 8 11.649 -7.437 -1.093 1.00 0.00 H new ATOM 0 HB2 HIS A 8 12.624 -7.117 1.770 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.955 -7.152 1.239 1.00 0.00 H new ATOM 0 HD2 HIS A 8 13.884 -9.633 1.937 1.00 0.00 H new ATOM 0 HE1 HIS A 8 10.424 -11.909 1.018 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.826 -12.014 1.854 1.00 0.00 H new ATOM 83 N PRO A 9 11.339 -4.948 -0.850 1.00 0.00 N ATOM 84 CA PRO A 9 11.244 -3.489 -0.961 1.00 0.00 C ATOM 85 C PRO A 9 11.217 -2.805 0.402 1.00 0.00 C ATOM 86 O PRO A 9 10.423 -3.164 1.271 1.00 0.00 O ATOM 87 CB PRO A 9 9.917 -3.275 -1.693 1.00 0.00 C ATOM 88 CG PRO A 9 9.111 -4.488 -1.380 1.00 0.00 C ATOM 89 CD PRO A 9 10.095 -5.619 -1.262 1.00 0.00 C ATOM 0 HA PRO A 9 12.104 -3.062 -1.476 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.418 -2.369 -1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 9 10.070 -3.168 -2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.553 -4.357 -0.453 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.382 -4.685 -2.166 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.773 -6.356 -0.526 1.00 0.00 H new ATOM 0 HD3 PRO A 9 10.217 -6.146 -2.208 1.00 0.00 H new ATOM 97 N MET A 10 12.090 -1.819 0.581 1.00 0.00 N ATOM 98 CA MET A 10 12.164 -1.084 1.838 1.00 0.00 C ATOM 99 C MET A 10 11.513 0.289 1.704 1.00 0.00 C ATOM 100 O MET A 10 11.645 0.952 0.675 1.00 0.00 O ATOM 101 CB MET A 10 13.621 -0.930 2.279 1.00 0.00 C ATOM 102 CG MET A 10 14.336 -2.255 2.486 1.00 0.00 C ATOM 103 SD MET A 10 15.838 -2.087 3.470 1.00 0.00 S ATOM 104 CE MET A 10 15.149 -1.666 5.069 1.00 0.00 C ATOM 0 H MET A 10 12.755 -1.511 -0.128 1.00 0.00 H new ATOM 0 HA MET A 10 11.622 -1.651 2.594 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.159 -0.349 1.530 1.00 0.00 H new ATOM 0 HB3 MET A 10 13.653 -0.360 3.208 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.661 -2.955 2.978 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.588 -2.683 1.516 1.00 0.00 H new ATOM 0 HE1 MET A 10 15.855 -1.939 5.853 1.00 0.00 H new ATOM 0 HE2 MET A 10 14.957 -0.594 5.112 1.00 0.00 H new ATOM 0 HE3 MET A 10 14.215 -2.208 5.217 1.00 0.00 H new ATOM 114 N CYS A 11 10.810 0.710 2.751 1.00 0.00 N ATOM 115 CA CYS A 11 10.138 2.004 2.750 1.00 0.00 C ATOM 116 C CYS A 11 11.082 3.107 2.279 1.00 0.00 C ATOM 117 O CYS A 11 12.230 3.187 2.717 1.00 0.00 O ATOM 118 CB CYS A 11 9.613 2.330 4.150 1.00 0.00 C ATOM 119 SG CYS A 11 8.414 3.701 4.193 1.00 0.00 S ATOM 0 H CYS A 11 10.691 0.174 3.610 1.00 0.00 H new ATOM 0 HA CYS A 11 9.298 1.949 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.145 1.439 4.568 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.456 2.579 4.794 1.00 0.00 H new ATOM 124 N LYS A 12 10.590 3.956 1.384 1.00 0.00 N ATOM 125 CA LYS A 12 11.386 5.056 0.853 1.00 0.00 C ATOM 126 C LYS A 12 11.743 6.050 1.954 1.00 0.00 C ATOM 127 O LYS A 12 12.893 6.470 2.073 1.00 0.00 O ATOM 128 CB LYS A 12 10.626 5.770 -0.267 1.00 0.00 C ATOM 129 CG LYS A 12 10.707 5.059 -1.606 1.00 0.00 C ATOM 130 CD LYS A 12 9.662 3.962 -1.719 1.00 0.00 C ATOM 131 CE LYS A 12 8.290 4.531 -2.047 1.00 0.00 C ATOM 132 NZ LYS A 12 7.222 3.497 -1.945 1.00 0.00 N ATOM 0 H LYS A 12 9.642 3.903 1.010 1.00 0.00 H new ATOM 0 HA LYS A 12 12.309 4.641 0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.579 5.867 0.020 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.022 6.780 -0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.567 5.780 -2.411 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.701 4.630 -1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.958 3.254 -2.493 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.613 3.407 -0.782 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.066 5.353 -1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.300 4.945 -3.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.388 3.806 -2.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.571 2.598 -2.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.961 3.365 -0.947 1.00 0.00 H new ATOM 146 N GLU A 13 10.749 6.420 2.756 1.00 0.00 N ATOM 147 CA GLU A 13 10.961 7.364 3.847 1.00 0.00 C ATOM 148 C GLU A 13 12.008 6.840 4.825 1.00 0.00 C ATOM 149 O GLU A 13 13.015 7.499 5.087 1.00 0.00 O ATOM 150 CB GLU A 13 9.646 7.629 4.583 1.00 0.00 C ATOM 151 CG GLU A 13 9.725 8.774 5.578 1.00 0.00 C ATOM 152 CD GLU A 13 9.723 10.133 4.905 1.00 0.00 C ATOM 153 OE1 GLU A 13 10.744 10.484 4.276 1.00 0.00 O ATOM 154 OE2 GLU A 13 8.703 10.845 5.008 1.00 0.00 O ATOM 0 H GLU A 13 9.791 6.081 2.671 1.00 0.00 H new ATOM 0 HA GLU A 13 11.325 8.298 3.420 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.868 7.848 3.852 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.344 6.723 5.108 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.881 8.712 6.265 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.631 8.670 6.175 1.00 0.00 H new ATOM 161 N HIS A 14 11.762 5.649 5.364 1.00 0.00 N ATOM 162 CA HIS A 14 12.683 5.035 6.313 1.00 0.00 C ATOM 163 C HIS A 14 13.614 4.053 5.610 1.00 0.00 C ATOM 164 O HIS A 14 13.268 2.888 5.414 1.00 0.00 O ATOM 165 CB HIS A 14 11.907 4.319 7.418 1.00 0.00 C ATOM 166 CG HIS A 14 10.864 5.174 8.070 1.00 0.00 C ATOM 167 ND1 HIS A 14 9.592 5.328 7.561 1.00 0.00 N ATOM 168 CD2 HIS A 14 10.910 5.923 9.196 1.00 0.00 C ATOM 169 CE1 HIS A 14 8.901 6.136 8.345 1.00 0.00 C ATOM 170 NE2 HIS A 14 9.678 6.511 9.345 1.00 0.00 N ATOM 0 H HIS A 14 10.933 5.091 5.159 1.00 0.00 H new ATOM 0 HA HIS A 14 13.288 5.825 6.758 1.00 0.00 H new ATOM 0 HB2 HIS A 14 11.429 3.433 6.999 1.00 0.00 H new ATOM 0 HB3 HIS A 14 12.608 3.974 8.178 1.00 0.00 H new ATOM 0 HD2 HIS A 14 11.758 6.037 9.855 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.875 6.438 8.194 1.00 0.00 H new ATOM 0 HE2 HIS A 14 9.407 7.136 10.104 1.00 0.00 H new ATOM 178 N GLU A 15 14.795 4.531 5.231 1.00 0.00 N ATOM 179 CA GLU A 15 15.774 3.694 4.548 1.00 0.00 C ATOM 180 C GLU A 15 15.979 2.378 5.293 1.00 0.00 C ATOM 181 O GLU A 15 16.065 1.313 4.681 1.00 0.00 O ATOM 182 CB GLU A 15 17.108 4.432 4.419 1.00 0.00 C ATOM 183 CG GLU A 15 17.780 4.713 5.752 1.00 0.00 C ATOM 184 CD GLU A 15 18.695 3.587 6.193 1.00 0.00 C ATOM 185 OE1 GLU A 15 18.501 2.446 5.724 1.00 0.00 O ATOM 186 OE2 GLU A 15 19.604 3.847 7.008 1.00 0.00 O ATOM 0 H GLU A 15 15.097 5.493 5.385 1.00 0.00 H new ATOM 0 HA GLU A 15 15.392 3.472 3.552 1.00 0.00 H new ATOM 0 HB2 GLU A 15 17.782 3.841 3.799 1.00 0.00 H new ATOM 0 HB3 GLU A 15 16.943 5.376 3.899 1.00 0.00 H new ATOM 0 HG2 GLU A 15 18.356 5.636 5.677 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.016 4.875 6.513 1.00 0.00 H new ATOM 193 N ASP A 16 16.057 2.460 6.617 1.00 0.00 N ATOM 194 CA ASP A 16 16.252 1.276 7.446 1.00 0.00 C ATOM 195 C ASP A 16 14.997 0.968 8.256 1.00 0.00 C ATOM 196 O ASP A 16 14.909 1.307 9.436 1.00 0.00 O ATOM 197 CB ASP A 16 17.443 1.475 8.384 1.00 0.00 C ATOM 198 CG ASP A 16 17.358 2.774 9.162 1.00 0.00 C ATOM 199 OD1 ASP A 16 16.764 2.770 10.261 1.00 0.00 O ATOM 200 OD2 ASP A 16 17.884 3.794 8.672 1.00 0.00 O ATOM 0 H ASP A 16 15.988 3.334 7.139 1.00 0.00 H new ATOM 0 HA ASP A 16 16.455 0.431 6.788 1.00 0.00 H new ATOM 0 HB2 ASP A 16 17.495 0.640 9.082 1.00 0.00 H new ATOM 0 HB3 ASP A 16 18.365 1.463 7.803 1.00 0.00 H new ATOM 205 N GLU A 17 14.027 0.325 7.614 1.00 0.00 N ATOM 206 CA GLU A 17 12.776 -0.027 8.275 1.00 0.00 C ATOM 207 C GLU A 17 12.082 -1.177 7.551 1.00 0.00 C ATOM 208 O GLU A 17 11.618 -1.025 6.421 1.00 0.00 O ATOM 209 CB GLU A 17 11.846 1.187 8.335 1.00 0.00 C ATOM 210 CG GLU A 17 10.564 0.934 9.109 1.00 0.00 C ATOM 211 CD GLU A 17 9.906 2.216 9.583 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.305 2.919 8.743 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.991 2.516 10.792 1.00 0.00 O ATOM 0 H GLU A 17 14.083 0.037 6.637 1.00 0.00 H new ATOM 0 HA GLU A 17 13.010 -0.348 9.290 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.379 2.020 8.794 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.593 1.491 7.319 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.866 0.383 8.478 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.782 0.302 9.970 1.00 0.00 H new ATOM 220 N LYS A 18 12.015 -2.329 8.210 1.00 0.00 N ATOM 221 CA LYS A 18 11.379 -3.506 7.632 1.00 0.00 C ATOM 222 C LYS A 18 9.893 -3.257 7.390 1.00 0.00 C ATOM 223 O LYS A 18 9.136 -3.002 8.327 1.00 0.00 O ATOM 224 CB LYS A 18 11.561 -4.714 8.553 1.00 0.00 C ATOM 225 CG LYS A 18 12.802 -5.533 8.244 1.00 0.00 C ATOM 226 CD LYS A 18 14.072 -4.755 8.542 1.00 0.00 C ATOM 227 CE LYS A 18 14.579 -4.021 7.310 1.00 0.00 C ATOM 228 NZ LYS A 18 14.976 -4.964 6.228 1.00 0.00 N ATOM 0 H LYS A 18 12.394 -2.472 9.146 1.00 0.00 H new ATOM 0 HA LYS A 18 11.856 -3.713 6.674 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.612 -4.369 9.586 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.683 -5.356 8.474 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.790 -6.450 8.833 1.00 0.00 H new ATOM 0 HG3 LYS A 18 12.793 -5.828 7.195 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.882 -4.038 9.341 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.842 -5.437 8.903 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.803 -3.351 6.941 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.433 -3.400 7.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.715 -4.527 5.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.342 -5.842 6.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.149 -5.182 5.637 1.00 0.00 H new ATOM 242 N ILE A 19 9.483 -3.335 6.128 1.00 0.00 N ATOM 243 CA ILE A 19 8.088 -3.121 5.765 1.00 0.00 C ATOM 244 C ILE A 19 7.159 -3.978 6.619 1.00 0.00 C ATOM 245 O ILE A 19 7.380 -5.178 6.780 1.00 0.00 O ATOM 246 CB ILE A 19 7.838 -3.438 4.279 1.00 0.00 C ATOM 247 CG1 ILE A 19 8.684 -2.522 3.391 1.00 0.00 C ATOM 248 CG2 ILE A 19 6.361 -3.290 3.946 1.00 0.00 C ATOM 249 CD1 ILE A 19 8.369 -1.053 3.565 1.00 0.00 C ATOM 0 H ILE A 19 10.097 -3.545 5.341 1.00 0.00 H new ATOM 0 HA ILE A 19 7.874 -2.067 5.945 1.00 0.00 H new ATOM 0 HB ILE A 19 8.131 -4.471 4.089 1.00 0.00 H new ATOM 0 HG12 ILE A 19 9.738 -2.688 3.612 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.530 -2.797 2.348 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.201 -3.517 2.892 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.779 -3.979 4.558 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.043 -2.267 4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.006 -0.464 2.905 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.323 -0.873 3.316 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.551 -0.762 4.600 1.00 0.00 H new ATOM 261 N ASN A 20 6.119 -3.354 7.162 1.00 0.00 N ATOM 262 CA ASN A 20 5.156 -4.061 7.999 1.00 0.00 C ATOM 263 C ASN A 20 3.843 -4.277 7.252 1.00 0.00 C ATOM 264 O ASN A 20 3.285 -5.375 7.264 1.00 0.00 O ATOM 265 CB ASN A 20 4.899 -3.278 9.288 1.00 0.00 C ATOM 266 CG ASN A 20 5.920 -3.589 10.366 1.00 0.00 C ATOM 267 OD1 ASN A 20 6.733 -4.502 10.222 1.00 0.00 O ATOM 268 ND2 ASN A 20 5.882 -2.828 11.454 1.00 0.00 N ATOM 0 H ASN A 20 5.921 -2.361 7.038 1.00 0.00 H new ATOM 0 HA ASN A 20 5.576 -5.035 8.251 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.917 -2.210 9.071 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.901 -3.511 9.659 1.00 0.00 H new ATOM 0 HD21 ASN A 20 6.544 -2.990 12.213 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.191 -2.082 11.531 1.00 0.00 H new ATOM 275 N ILE A 21 3.357 -3.224 6.604 1.00 0.00 N ATOM 276 CA ILE A 21 2.111 -3.300 5.851 1.00 0.00 C ATOM 277 C ILE A 21 2.339 -2.978 4.378 1.00 0.00 C ATOM 278 O ILE A 21 3.437 -2.590 3.979 1.00 0.00 O ATOM 279 CB ILE A 21 1.051 -2.336 6.417 1.00 0.00 C ATOM 280 CG1 ILE A 21 1.590 -0.905 6.435 1.00 0.00 C ATOM 281 CG2 ILE A 21 0.635 -2.769 7.815 1.00 0.00 C ATOM 282 CD1 ILE A 21 0.539 0.133 6.763 1.00 0.00 C ATOM 0 H ILE A 21 3.807 -2.309 6.585 1.00 0.00 H new ATOM 0 HA ILE A 21 1.747 -4.323 5.945 1.00 0.00 H new ATOM 0 HB ILE A 21 0.173 -2.365 5.772 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.396 -0.838 7.166 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.023 -0.676 5.461 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.114 -2.078 8.202 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.216 -3.774 7.775 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.505 -2.765 8.471 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.993 1.124 6.758 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.256 0.094 6.018 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.122 -0.070 7.749 1.00 0.00 H new ATOM 294 N TYR A 22 1.294 -3.141 3.574 1.00 0.00 N ATOM 295 CA TYR A 22 1.380 -2.869 2.144 1.00 0.00 C ATOM 296 C TYR A 22 0.257 -1.937 1.699 1.00 0.00 C ATOM 297 O TYR A 22 -0.915 -2.171 1.994 1.00 0.00 O ATOM 298 CB TYR A 22 1.318 -4.175 1.350 1.00 0.00 C ATOM 299 CG TYR A 22 1.037 -3.976 -0.122 1.00 0.00 C ATOM 300 CD1 TYR A 22 -0.266 -3.946 -0.602 1.00 0.00 C ATOM 301 CD2 TYR A 22 2.075 -3.820 -1.033 1.00 0.00 C ATOM 302 CE1 TYR A 22 -0.528 -3.765 -1.947 1.00 0.00 C ATOM 303 CE2 TYR A 22 1.823 -3.637 -2.378 1.00 0.00 C ATOM 304 CZ TYR A 22 0.520 -3.611 -2.831 1.00 0.00 C ATOM 305 OH TYR A 22 0.264 -3.430 -4.171 1.00 0.00 O ATOM 0 H TYR A 22 0.378 -3.460 3.888 1.00 0.00 H new ATOM 0 HA TYR A 22 2.334 -2.379 1.950 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.264 -4.704 1.462 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.544 -4.813 1.776 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.089 -4.066 0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.096 -3.842 -0.683 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.547 -3.744 -2.304 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.641 -3.515 -3.072 1.00 0.00 H new ATOM 0 HH TYR A 22 1.110 -3.337 -4.656 1.00 0.00 H new ATOM 315 N CYS A 23 0.625 -0.878 0.986 1.00 0.00 N ATOM 316 CA CYS A 23 -0.348 0.092 0.498 1.00 0.00 C ATOM 317 C CYS A 23 -1.027 -0.411 -0.773 1.00 0.00 C ATOM 318 O CYS A 23 -0.440 -1.172 -1.544 1.00 0.00 O ATOM 319 CB CYS A 23 0.330 1.437 0.229 1.00 0.00 C ATOM 320 SG CYS A 23 -0.827 2.834 0.065 1.00 0.00 S ATOM 0 H CYS A 23 1.591 -0.670 0.733 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.108 0.224 1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.026 1.649 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.919 1.358 -0.685 1.00 0.00 H new ATOM 325 N LEU A 24 -2.265 0.020 -0.986 1.00 0.00 N ATOM 326 CA LEU A 24 -3.024 -0.385 -2.164 1.00 0.00 C ATOM 327 C LEU A 24 -3.166 0.774 -3.146 1.00 0.00 C ATOM 328 O LEU A 24 -2.707 0.697 -4.286 1.00 0.00 O ATOM 329 CB LEU A 24 -4.407 -0.893 -1.754 1.00 0.00 C ATOM 330 CG LEU A 24 -4.442 -2.251 -1.052 1.00 0.00 C ATOM 331 CD1 LEU A 24 -3.236 -2.412 -0.140 1.00 0.00 C ATOM 332 CD2 LEU A 24 -5.734 -2.411 -0.264 1.00 0.00 C ATOM 0 H LEU A 24 -2.765 0.650 -0.358 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.479 -1.190 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.863 -0.154 -1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.030 -0.952 -2.647 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.404 -3.032 -1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.278 -3.384 0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.322 -2.343 -0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.242 -1.625 0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.742 -3.383 0.229 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.803 -1.623 0.486 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.585 -2.341 -0.942 1.00 0.00 H new ATOM 344 N THR A 25 -3.805 1.850 -2.695 1.00 0.00 N ATOM 345 CA THR A 25 -4.006 3.025 -3.533 1.00 0.00 C ATOM 346 C THR A 25 -2.840 3.223 -4.494 1.00 0.00 C ATOM 347 O THR A 25 -2.980 3.035 -5.703 1.00 0.00 O ATOM 348 CB THR A 25 -4.177 4.298 -2.682 1.00 0.00 C ATOM 349 OG1 THR A 25 -5.371 4.206 -1.897 1.00 0.00 O ATOM 350 CG2 THR A 25 -4.239 5.535 -3.566 1.00 0.00 C ATOM 0 H THR A 25 -4.192 1.931 -1.755 1.00 0.00 H new ATOM 0 HA THR A 25 -4.918 2.853 -4.105 1.00 0.00 H new ATOM 0 HB THR A 25 -3.315 4.386 -2.021 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.973 4.943 -2.130 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.360 6.421 -2.943 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.316 5.618 -4.141 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.085 5.453 -4.248 1.00 0.00 H new ATOM 358 N CYS A 26 -1.688 3.601 -3.949 1.00 0.00 N ATOM 359 CA CYS A 26 -0.496 3.824 -4.758 1.00 0.00 C ATOM 360 C CYS A 26 0.120 2.498 -5.196 1.00 0.00 C ATOM 361 O CYS A 26 0.870 2.442 -6.170 1.00 0.00 O ATOM 362 CB CYS A 26 0.532 4.642 -3.975 1.00 0.00 C ATOM 363 SG CYS A 26 0.926 3.963 -2.331 1.00 0.00 S ATOM 0 H CYS A 26 -1.555 3.759 -2.950 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.791 4.380 -5.648 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.450 4.707 -4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.157 5.659 -3.856 1.00 0.00 H new ATOM 368 N GLU A 27 -0.203 1.433 -4.468 1.00 0.00 N ATOM 369 CA GLU A 27 0.319 0.108 -4.781 1.00 0.00 C ATOM 370 C GLU A 27 1.808 0.020 -4.460 1.00 0.00 C ATOM 371 O GLU A 27 2.617 -0.354 -5.309 1.00 0.00 O ATOM 372 CB GLU A 27 0.084 -0.222 -6.257 1.00 0.00 C ATOM 373 CG GLU A 27 -1.323 0.094 -6.734 1.00 0.00 C ATOM 374 CD GLU A 27 -1.429 0.142 -8.246 1.00 0.00 C ATOM 375 OE1 GLU A 27 -1.463 -0.938 -8.873 1.00 0.00 O ATOM 376 OE2 GLU A 27 -1.478 1.259 -8.803 1.00 0.00 O ATOM 0 H GLU A 27 -0.823 1.462 -3.659 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.212 -0.618 -4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.798 0.335 -6.863 1.00 0.00 H new ATOM 0 HB3 GLU A 27 0.285 -1.281 -6.420 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.011 -0.659 -6.349 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.636 1.053 -6.321 1.00 0.00 H new ATOM 383 N VAL A 28 2.163 0.369 -3.227 1.00 0.00 N ATOM 384 CA VAL A 28 3.554 0.329 -2.792 1.00 0.00 C ATOM 385 C VAL A 28 3.669 -0.188 -1.363 1.00 0.00 C ATOM 386 O VAL A 28 2.994 0.287 -0.449 1.00 0.00 O ATOM 387 CB VAL A 28 4.209 1.721 -2.877 1.00 0.00 C ATOM 388 CG1 VAL A 28 3.708 2.474 -4.100 1.00 0.00 C ATOM 389 CG2 VAL A 28 3.940 2.514 -1.606 1.00 0.00 C ATOM 0 H VAL A 28 1.506 0.682 -2.512 1.00 0.00 H new ATOM 0 HA VAL A 28 4.076 -0.352 -3.464 1.00 0.00 H new ATOM 0 HB VAL A 28 5.287 1.591 -2.977 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.182 3.455 -4.143 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.956 1.912 -5.000 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.627 2.596 -4.035 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.410 3.495 -1.683 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.865 2.636 -1.474 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.353 1.980 -0.750 1.00 0.00 H new ATOM 399 N PRO A 29 4.543 -1.185 -1.163 1.00 0.00 N ATOM 400 CA PRO A 29 4.768 -1.789 0.154 1.00 0.00 C ATOM 401 C PRO A 29 5.480 -0.841 1.113 1.00 0.00 C ATOM 402 O PRO A 29 6.708 -0.836 1.200 1.00 0.00 O ATOM 403 CB PRO A 29 5.652 -2.999 -0.157 1.00 0.00 C ATOM 404 CG PRO A 29 6.349 -2.644 -1.425 1.00 0.00 C ATOM 405 CD PRO A 29 5.380 -1.800 -2.207 1.00 0.00 C ATOM 0 HA PRO A 29 3.832 -2.044 0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.364 -3.186 0.647 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.057 -3.905 -0.273 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.270 -2.096 -1.224 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.625 -3.539 -1.982 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.894 -1.047 -2.805 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.787 -2.402 -2.895 1.00 0.00 H new ATOM 413 N THR A 30 4.701 -0.038 1.832 1.00 0.00 N ATOM 414 CA THR A 30 5.258 0.915 2.783 1.00 0.00 C ATOM 415 C THR A 30 4.928 0.517 4.217 1.00 0.00 C ATOM 416 O THR A 30 4.036 -0.298 4.457 1.00 0.00 O ATOM 417 CB THR A 30 4.732 2.340 2.525 1.00 0.00 C ATOM 418 OG1 THR A 30 5.418 3.275 3.364 1.00 0.00 O ATOM 419 CG2 THR A 30 3.235 2.420 2.784 1.00 0.00 C ATOM 0 H THR A 30 3.683 -0.029 1.773 1.00 0.00 H new ATOM 0 HA THR A 30 6.339 0.904 2.644 1.00 0.00 H new ATOM 0 HB THR A 30 4.917 2.588 1.480 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.376 3.070 3.367 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.887 3.435 2.595 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.714 1.729 2.122 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.030 2.153 3.821 1.00 0.00 H new ATOM 427 N CYS A 31 5.652 1.096 5.169 1.00 0.00 N ATOM 428 CA CYS A 31 5.436 0.802 6.581 1.00 0.00 C ATOM 429 C CYS A 31 4.092 1.350 7.051 1.00 0.00 C ATOM 430 O CYS A 31 3.321 1.896 6.261 1.00 0.00 O ATOM 431 CB CYS A 31 6.565 1.395 7.425 1.00 0.00 C ATOM 432 SG CYS A 31 6.454 3.199 7.653 1.00 0.00 S ATOM 0 H CYS A 31 6.394 1.772 4.988 1.00 0.00 H new ATOM 0 HA CYS A 31 5.430 -0.281 6.705 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.563 0.915 8.404 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.519 1.157 6.955 1.00 0.00 H new ATOM 437 N SER A 32 3.818 1.201 8.343 1.00 0.00 N ATOM 438 CA SER A 32 2.566 1.678 8.919 1.00 0.00 C ATOM 439 C SER A 32 2.726 3.090 9.472 1.00 0.00 C ATOM 440 O SER A 32 1.789 3.889 9.445 1.00 0.00 O ATOM 441 CB SER A 32 2.098 0.733 10.028 1.00 0.00 C ATOM 442 OG SER A 32 0.687 0.753 10.153 1.00 0.00 O ATOM 0 H SER A 32 4.446 0.754 9.011 1.00 0.00 H new ATOM 0 HA SER A 32 1.815 1.699 8.129 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.433 -0.281 9.811 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.554 1.024 10.974 1.00 0.00 H new ATOM 0 HG SER A 32 0.413 0.140 10.867 1.00 0.00 H new ATOM 448 N MET A 33 3.919 3.391 9.974 1.00 0.00 N ATOM 449 CA MET A 33 4.203 4.708 10.533 1.00 0.00 C ATOM 450 C MET A 33 3.936 5.804 9.506 1.00 0.00 C ATOM 451 O MET A 33 3.569 6.925 9.860 1.00 0.00 O ATOM 452 CB MET A 33 5.655 4.782 11.009 1.00 0.00 C ATOM 453 CG MET A 33 5.837 4.392 12.467 1.00 0.00 C ATOM 454 SD MET A 33 4.744 3.048 12.968 1.00 0.00 S ATOM 455 CE MET A 33 5.345 1.717 11.931 1.00 0.00 C ATOM 0 H MET A 33 4.705 2.741 10.005 1.00 0.00 H new ATOM 0 HA MET A 33 3.541 4.864 11.385 1.00 0.00 H new ATOM 0 HB2 MET A 33 6.266 4.128 10.387 1.00 0.00 H new ATOM 0 HB3 MET A 33 6.025 5.797 10.864 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.872 4.094 12.633 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.650 5.261 13.098 1.00 0.00 H new ATOM 0 HE1 MET A 33 4.572 1.436 11.216 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.234 2.047 11.394 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.595 0.857 12.552 1.00 0.00 H new ATOM 465 N CYS A 34 4.123 5.473 8.232 1.00 0.00 N ATOM 466 CA CYS A 34 3.903 6.428 7.153 1.00 0.00 C ATOM 467 C CYS A 34 2.418 6.546 6.825 1.00 0.00 C ATOM 468 O CYS A 34 1.975 7.541 6.250 1.00 0.00 O ATOM 469 CB CYS A 34 4.681 6.007 5.905 1.00 0.00 C ATOM 470 SG CYS A 34 6.471 6.332 5.999 1.00 0.00 S ATOM 0 H CYS A 34 4.427 4.550 7.922 1.00 0.00 H new ATOM 0 HA CYS A 34 4.262 7.402 7.485 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.525 4.942 5.735 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.272 6.531 5.041 1.00 0.00 H new ATOM 475 N LYS A 35 1.653 5.525 7.195 1.00 0.00 N ATOM 476 CA LYS A 35 0.217 5.513 6.942 1.00 0.00 C ATOM 477 C LYS A 35 -0.542 6.186 8.082 1.00 0.00 C ATOM 478 O LYS A 35 -1.535 6.877 7.857 1.00 0.00 O ATOM 479 CB LYS A 35 -0.278 4.076 6.764 1.00 0.00 C ATOM 480 CG LYS A 35 -1.789 3.963 6.649 1.00 0.00 C ATOM 481 CD LYS A 35 -2.438 3.760 8.007 1.00 0.00 C ATOM 482 CE LYS A 35 -3.953 3.857 7.921 1.00 0.00 C ATOM 483 NZ LYS A 35 -4.589 3.831 9.268 1.00 0.00 N ATOM 0 H LYS A 35 2.004 4.694 7.672 1.00 0.00 H new ATOM 0 HA LYS A 35 0.030 6.072 6.025 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.179 3.651 5.870 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.059 3.477 7.610 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.188 4.865 6.185 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.044 3.129 5.995 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.157 2.784 8.404 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.064 4.508 8.706 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.229 4.778 7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.336 3.030 7.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.622 3.899 9.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.347 2.941 9.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.243 4.634 9.831 1.00 0.00 H new ATOM 497 N VAL A 36 -0.067 5.979 9.306 1.00 0.00 N ATOM 498 CA VAL A 36 -0.699 6.568 10.481 1.00 0.00 C ATOM 499 C VAL A 36 0.000 7.860 10.891 1.00 0.00 C ATOM 500 O VAL A 36 -0.615 8.753 11.474 1.00 0.00 O ATOM 501 CB VAL A 36 -0.690 5.592 11.672 1.00 0.00 C ATOM 502 CG1 VAL A 36 -1.652 4.440 11.425 1.00 0.00 C ATOM 503 CG2 VAL A 36 0.718 5.075 11.926 1.00 0.00 C ATOM 0 H VAL A 36 0.753 5.408 9.510 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.731 6.787 10.209 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.022 6.128 12.561 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.632 3.760 12.277 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.661 4.830 11.295 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.353 3.902 10.525 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.706 4.387 12.771 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.080 4.555 11.039 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.378 5.913 12.150 1.00 0.00 H new ATOM 513 N PHE A 37 1.289 7.952 10.584 1.00 0.00 N ATOM 514 CA PHE A 37 2.073 9.135 10.921 1.00 0.00 C ATOM 515 C PHE A 37 2.821 9.659 9.698 1.00 0.00 C ATOM 516 O PHE A 37 3.992 10.025 9.783 1.00 0.00 O ATOM 517 CB PHE A 37 3.065 8.813 12.040 1.00 0.00 C ATOM 518 CG PHE A 37 2.516 7.876 13.078 1.00 0.00 C ATOM 519 CD1 PHE A 37 1.374 8.205 13.791 1.00 0.00 C ATOM 520 CD2 PHE A 37 3.139 6.667 13.339 1.00 0.00 C ATOM 521 CE1 PHE A 37 0.867 7.346 14.747 1.00 0.00 C ATOM 522 CE2 PHE A 37 2.636 5.803 14.294 1.00 0.00 C ATOM 523 CZ PHE A 37 1.498 6.143 14.998 1.00 0.00 C ATOM 0 H PHE A 37 1.813 7.222 10.102 1.00 0.00 H new ATOM 0 HA PHE A 37 1.387 9.909 11.264 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.962 8.374 11.604 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.368 9.741 12.524 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.875 9.143 13.597 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.029 6.396 12.790 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.022 7.615 15.298 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.132 4.864 14.489 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.102 5.470 15.744 1.00 0.00 H new ATOM 533 N GLY A 38 2.133 9.691 8.560 1.00 0.00 N ATOM 534 CA GLY A 38 2.747 10.170 7.336 1.00 0.00 C ATOM 535 C GLY A 38 1.738 10.770 6.377 1.00 0.00 C ATOM 536 O GLY A 38 0.715 11.310 6.800 1.00 0.00 O ATOM 0 H GLY A 38 1.162 9.394 8.465 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.501 10.918 7.580 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.264 9.345 6.846 1.00 0.00 H new ATOM 540 N ILE A 39 2.025 10.676 5.083 1.00 0.00 N ATOM 541 CA ILE A 39 1.134 11.214 4.063 1.00 0.00 C ATOM 542 C ILE A 39 0.198 10.136 3.526 1.00 0.00 C ATOM 543 O ILE A 39 -0.824 10.437 2.910 1.00 0.00 O ATOM 544 CB ILE A 39 1.925 11.822 2.889 1.00 0.00 C ATOM 545 CG1 ILE A 39 2.688 10.728 2.139 1.00 0.00 C ATOM 546 CG2 ILE A 39 2.881 12.892 3.393 1.00 0.00 C ATOM 547 CD1 ILE A 39 4.050 10.431 2.726 1.00 0.00 C ATOM 0 H ILE A 39 2.867 10.232 4.716 1.00 0.00 H new ATOM 0 HA ILE A 39 0.546 11.998 4.540 1.00 0.00 H new ATOM 0 HB ILE A 39 1.222 12.287 2.198 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.093 9.815 2.141 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.807 11.028 1.098 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.433 13.312 2.552 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.315 13.682 3.887 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.581 12.450 4.102 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.534 9.646 2.144 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.662 11.332 2.699 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.937 10.100 3.758 1.00 0.00 H new ATOM 559 N HIS A 40 0.554 8.878 3.767 1.00 0.00 N ATOM 560 CA HIS A 40 -0.256 7.754 3.310 1.00 0.00 C ATOM 561 C HIS A 40 -1.508 7.602 4.168 1.00 0.00 C ATOM 562 O HIS A 40 -1.736 6.554 4.773 1.00 0.00 O ATOM 563 CB HIS A 40 0.561 6.462 3.345 1.00 0.00 C ATOM 564 CG HIS A 40 1.649 6.413 2.317 1.00 0.00 C ATOM 565 ND1 HIS A 40 1.439 6.000 1.019 1.00 0.00 N ATOM 566 CD2 HIS A 40 2.962 6.729 2.402 1.00 0.00 C ATOM 567 CE1 HIS A 40 2.576 6.062 0.349 1.00 0.00 C ATOM 568 NE2 HIS A 40 3.516 6.503 1.166 1.00 0.00 N ATOM 0 H HIS A 40 1.397 8.611 4.276 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.563 7.953 2.283 1.00 0.00 H new ATOM 0 HB2 HIS A 40 1.003 6.348 4.335 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.108 5.615 3.195 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.478 7.091 3.279 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.714 5.797 -0.689 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.494 6.651 0.919 1.00 0.00 H new ATOM 576 N LYS A 41 -2.317 8.655 4.218 1.00 0.00 N ATOM 577 CA LYS A 41 -3.547 8.640 5.001 1.00 0.00 C ATOM 578 C LYS A 41 -4.753 8.349 4.115 1.00 0.00 C ATOM 579 O LYS A 41 -5.597 7.519 4.452 1.00 0.00 O ATOM 580 CB LYS A 41 -3.737 9.980 5.716 1.00 0.00 C ATOM 581 CG LYS A 41 -2.571 10.362 6.611 1.00 0.00 C ATOM 582 CD LYS A 41 -3.010 11.289 7.733 1.00 0.00 C ATOM 583 CE LYS A 41 -1.816 11.887 8.460 1.00 0.00 C ATOM 584 NZ LYS A 41 -2.237 12.804 9.556 1.00 0.00 N ATOM 0 H LYS A 41 -2.143 9.531 3.725 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.465 7.847 5.744 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.884 10.762 4.971 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.646 9.936 6.316 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.126 9.462 7.035 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.799 10.850 6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.627 12.089 7.325 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.630 10.738 8.440 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.203 11.086 8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.194 12.431 7.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.395 13.191 10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.801 13.583 9.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.810 12.279 10.247 1.00 0.00 H new ATOM 598 N ALA A 42 -4.827 9.035 2.979 1.00 0.00 N ATOM 599 CA ALA A 42 -5.928 8.848 2.043 1.00 0.00 C ATOM 600 C ALA A 42 -5.851 7.481 1.372 1.00 0.00 C ATOM 601 O ALA A 42 -6.854 6.960 0.882 1.00 0.00 O ATOM 602 CB ALA A 42 -5.926 9.952 0.997 1.00 0.00 C ATOM 0 H ALA A 42 -4.137 9.726 2.685 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.861 8.897 2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.754 9.799 0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.038 10.919 1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.985 9.931 0.447 1.00 0.00 H new ATOM 608 N CYS A 43 -4.654 6.903 1.352 1.00 0.00 N ATOM 609 CA CYS A 43 -4.445 5.597 0.740 1.00 0.00 C ATOM 610 C CYS A 43 -5.196 4.511 1.505 1.00 0.00 C ATOM 611 O CYS A 43 -5.895 4.794 2.477 1.00 0.00 O ATOM 612 CB CYS A 43 -2.952 5.265 0.694 1.00 0.00 C ATOM 613 SG CYS A 43 -2.040 6.121 -0.629 1.00 0.00 S ATOM 0 H CYS A 43 -3.814 7.320 1.753 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.833 5.634 -0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.504 5.522 1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.834 4.189 0.565 1.00 0.00 H new ATOM 618 N GLU A 44 -5.045 3.268 1.059 1.00 0.00 N ATOM 619 CA GLU A 44 -5.709 2.140 1.701 1.00 0.00 C ATOM 620 C GLU A 44 -4.727 0.998 1.947 1.00 0.00 C ATOM 621 O GLU A 44 -4.392 0.245 1.033 1.00 0.00 O ATOM 622 CB GLU A 44 -6.875 1.648 0.841 1.00 0.00 C ATOM 623 CG GLU A 44 -7.749 2.769 0.303 1.00 0.00 C ATOM 624 CD GLU A 44 -8.036 3.835 1.343 1.00 0.00 C ATOM 625 OE1 GLU A 44 -8.045 3.502 2.546 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.251 5.002 0.953 1.00 0.00 O ATOM 0 H GLU A 44 -4.469 3.017 0.256 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.094 2.479 2.663 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -6.481 1.072 0.004 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.491 0.970 1.432 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.258 3.227 -0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -8.691 2.351 -0.053 1.00 0.00 H new ATOM 633 N VAL A 45 -4.269 0.876 3.189 1.00 0.00 N ATOM 634 CA VAL A 45 -3.326 -0.173 3.556 1.00 0.00 C ATOM 635 C VAL A 45 -4.055 -1.431 4.015 1.00 0.00 C ATOM 636 O VAL A 45 -5.151 -1.359 4.568 1.00 0.00 O ATOM 637 CB VAL A 45 -2.375 0.292 4.675 1.00 0.00 C ATOM 638 CG1 VAL A 45 -1.458 1.396 4.172 1.00 0.00 C ATOM 639 CG2 VAL A 45 -3.168 0.758 5.887 1.00 0.00 C ATOM 0 H VAL A 45 -4.536 1.491 3.958 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.742 -0.399 2.664 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.756 -0.553 4.976 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.793 1.712 4.976 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.865 1.024 3.336 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.057 2.245 3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.481 1.083 6.668 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.813 1.589 5.602 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.779 -0.064 6.260 1.00 0.00 H new ATOM 649 N ALA A 46 -3.437 -2.585 3.781 1.00 0.00 N ATOM 650 CA ALA A 46 -4.026 -3.860 4.172 1.00 0.00 C ATOM 651 C ALA A 46 -3.038 -4.697 4.976 1.00 0.00 C ATOM 652 O ALA A 46 -1.840 -4.417 5.017 1.00 0.00 O ATOM 653 CB ALA A 46 -4.492 -4.625 2.942 1.00 0.00 C ATOM 0 H ALA A 46 -2.529 -2.663 3.323 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.888 -3.655 4.807 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.930 -5.575 3.249 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.239 -4.037 2.409 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.642 -4.812 2.286 1.00 0.00 H new ATOM 659 N PRO A 47 -3.549 -5.749 5.632 1.00 0.00 N ATOM 660 CA PRO A 47 -2.728 -6.649 6.448 1.00 0.00 C ATOM 661 C PRO A 47 -1.793 -7.506 5.602 1.00 0.00 C ATOM 662 O PRO A 47 -2.151 -8.609 5.186 1.00 0.00 O ATOM 663 CB PRO A 47 -3.762 -7.526 7.159 1.00 0.00 C ATOM 664 CG PRO A 47 -4.955 -7.503 6.267 1.00 0.00 C ATOM 665 CD PRO A 47 -4.968 -6.142 5.628 1.00 0.00 C ATOM 0 HA PRO A 47 -2.075 -6.102 7.128 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.391 -8.541 7.298 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.000 -7.135 8.148 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.894 -8.288 5.513 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.870 -7.677 6.834 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.372 -6.177 4.616 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.581 -5.439 6.192 1.00 0.00 H new ATOM 673 N LEU A 48 -0.593 -6.994 5.352 1.00 0.00 N ATOM 674 CA LEU A 48 0.395 -7.714 4.555 1.00 0.00 C ATOM 675 C LEU A 48 0.329 -9.213 4.830 1.00 0.00 C ATOM 676 O LEU A 48 0.572 -10.027 3.940 1.00 0.00 O ATOM 677 CB LEU A 48 1.801 -7.190 4.856 1.00 0.00 C ATOM 678 CG LEU A 48 2.893 -7.592 3.864 1.00 0.00 C ATOM 679 CD1 LEU A 48 2.650 -6.942 2.510 1.00 0.00 C ATOM 680 CD2 LEU A 48 4.266 -7.214 4.400 1.00 0.00 C ATOM 0 H LEU A 48 -0.280 -6.084 5.689 1.00 0.00 H new ATOM 0 HA LEU A 48 0.169 -7.546 3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.760 -6.102 4.899 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.092 -7.538 5.847 1.00 0.00 H new ATOM 0 HG LEU A 48 2.860 -8.674 3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.437 -7.240 1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.684 -7.262 2.121 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.655 -5.858 2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.031 -7.508 3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.311 -6.136 4.558 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.441 -7.727 5.346 1.00 0.00 H new ATOM 692 N GLN A 49 -0.004 -9.568 6.067 1.00 0.00 N ATOM 693 CA GLN A 49 -0.104 -10.969 6.458 1.00 0.00 C ATOM 694 C GLN A 49 -0.724 -11.803 5.341 1.00 0.00 C ATOM 695 O GLN A 49 -0.122 -12.766 4.865 1.00 0.00 O ATOM 696 CB GLN A 49 -0.935 -11.107 7.734 1.00 0.00 C ATOM 697 CG GLN A 49 -0.590 -12.338 8.556 1.00 0.00 C ATOM 698 CD GLN A 49 -0.963 -12.188 10.017 1.00 0.00 C ATOM 699 OE1 GLN A 49 -1.857 -12.874 10.515 1.00 0.00 O ATOM 700 NE2 GLN A 49 -0.280 -11.288 10.714 1.00 0.00 N ATOM 0 H GLN A 49 -0.209 -8.905 6.815 1.00 0.00 H new ATOM 0 HA GLN A 49 0.903 -11.339 6.648 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.792 -10.218 8.349 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.991 -11.143 7.467 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.106 -13.204 8.140 1.00 0.00 H new ATOM 0 HG3 GLN A 49 0.479 -12.535 8.476 1.00 0.00 H new ATOM 0 HE21 GLN A 49 0.453 -10.741 10.261 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -0.488 -11.143 11.702 1.00 0.00 H new ATOM 709 N SER A 50 -1.930 -11.427 4.928 1.00 0.00 N ATOM 710 CA SER A 50 -2.633 -12.143 3.870 1.00 0.00 C ATOM 711 C SER A 50 -3.031 -11.194 2.744 1.00 0.00 C ATOM 712 O SER A 50 -2.811 -11.482 1.567 1.00 0.00 O ATOM 713 CB SER A 50 -3.877 -12.834 4.433 1.00 0.00 C ATOM 714 OG SER A 50 -3.524 -13.815 5.394 1.00 0.00 O ATOM 0 H SER A 50 -2.441 -10.631 5.310 1.00 0.00 H new ATOM 0 HA SER A 50 -1.958 -12.897 3.465 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.534 -12.093 4.889 1.00 0.00 H new ATOM 0 HB3 SER A 50 -4.437 -13.300 3.622 1.00 0.00 H new ATOM 0 HG SER A 50 -4.336 -14.241 5.740 1.00 0.00 H new ATOM 720 N VAL A 51 -3.618 -10.060 3.113 1.00 0.00 N ATOM 721 CA VAL A 51 -4.046 -9.067 2.135 1.00 0.00 C ATOM 722 C VAL A 51 -5.121 -9.631 1.213 1.00 0.00 C ATOM 723 O VAL A 51 -4.979 -9.609 -0.010 1.00 0.00 O ATOM 724 CB VAL A 51 -2.862 -8.572 1.283 1.00 0.00 C ATOM 725 CG1 VAL A 51 -3.270 -7.363 0.454 1.00 0.00 C ATOM 726 CG2 VAL A 51 -1.670 -8.243 2.169 1.00 0.00 C ATOM 0 H VAL A 51 -3.808 -9.806 4.082 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.457 -8.227 2.696 1.00 0.00 H new ATOM 0 HB VAL A 51 -2.569 -9.369 0.600 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.421 -7.027 -0.141 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -4.092 -7.636 -0.208 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -3.590 -6.559 1.117 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.842 -7.895 1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -1.948 -7.462 2.877 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.365 -9.136 2.715 1.00 0.00 H new ATOM 736 N PHE A 52 -6.196 -10.137 1.807 1.00 0.00 N ATOM 737 CA PHE A 52 -7.296 -10.708 1.039 1.00 0.00 C ATOM 738 C PHE A 52 -8.219 -9.613 0.513 1.00 0.00 C ATOM 739 O PHE A 52 -8.231 -8.496 1.030 1.00 0.00 O ATOM 740 CB PHE A 52 -8.093 -11.690 1.902 1.00 0.00 C ATOM 741 CG PHE A 52 -9.046 -12.543 1.114 1.00 0.00 C ATOM 742 CD1 PHE A 52 -8.631 -13.748 0.571 1.00 0.00 C ATOM 743 CD2 PHE A 52 -10.356 -12.139 0.916 1.00 0.00 C ATOM 744 CE1 PHE A 52 -9.506 -14.536 -0.154 1.00 0.00 C ATOM 745 CE2 PHE A 52 -11.236 -12.922 0.193 1.00 0.00 C ATOM 746 CZ PHE A 52 -10.810 -14.121 -0.344 1.00 0.00 C ATOM 0 H PHE A 52 -6.329 -10.163 2.818 1.00 0.00 H new ATOM 0 HA PHE A 52 -6.873 -11.242 0.188 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.398 -12.336 2.439 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -8.653 -11.131 2.652 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -7.612 -14.076 0.716 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -10.694 -11.201 1.331 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -9.171 -15.474 -0.571 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -12.256 -12.597 0.048 1.00 0.00 H new ATOM 0 HZ PHE A 52 -11.495 -14.733 -0.912 1.00 0.00 H new ATOM 756 N GLN A 53 -8.989 -9.941 -0.520 1.00 0.00 N ATOM 757 CA GLN A 53 -9.913 -8.985 -1.118 1.00 0.00 C ATOM 758 C GLN A 53 -10.684 -8.228 -0.042 1.00 0.00 C ATOM 759 O GLN A 53 -10.925 -8.749 1.047 1.00 0.00 O ATOM 760 CB GLN A 53 -10.889 -9.703 -2.052 1.00 0.00 C ATOM 761 CG GLN A 53 -10.306 -10.009 -3.422 1.00 0.00 C ATOM 762 CD GLN A 53 -11.223 -10.871 -4.267 1.00 0.00 C ATOM 763 OE1 GLN A 53 -12.416 -10.593 -4.390 1.00 0.00 O ATOM 764 NE2 GLN A 53 -10.669 -11.925 -4.855 1.00 0.00 N ATOM 0 H GLN A 53 -8.991 -10.861 -0.960 1.00 0.00 H new ATOM 0 HA GLN A 53 -9.331 -8.267 -1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -11.207 -10.635 -1.585 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -11.781 -9.088 -2.175 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -10.108 -9.074 -3.946 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -9.348 -10.515 -3.300 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -9.676 -12.118 -4.726 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.237 -12.542 -5.436 1.00 0.00 H new ATOM 773 N GLY A 54 -11.069 -6.994 -0.354 1.00 0.00 N ATOM 774 CA GLY A 54 -11.808 -6.184 0.597 1.00 0.00 C ATOM 775 C GLY A 54 -10.903 -5.307 1.439 1.00 0.00 C ATOM 776 O GLY A 54 -9.900 -5.775 1.976 1.00 0.00 O ATOM 0 H GLY A 54 -10.882 -6.541 -1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -12.519 -5.557 0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -12.388 -6.835 1.251 1.00 0.00 H new ATOM 780 N GLN A 55 -11.257 -4.031 1.552 1.00 0.00 N ATOM 781 CA GLN A 55 -10.468 -3.086 2.332 1.00 0.00 C ATOM 782 C GLN A 55 -10.703 -3.283 3.826 1.00 0.00 C ATOM 783 O GLN A 55 -11.806 -3.624 4.252 1.00 0.00 O ATOM 784 CB GLN A 55 -10.813 -1.649 1.935 1.00 0.00 C ATOM 785 CG GLN A 55 -12.187 -1.201 2.407 1.00 0.00 C ATOM 786 CD GLN A 55 -12.267 0.295 2.633 1.00 0.00 C ATOM 787 OE1 GLN A 55 -12.005 0.784 3.733 1.00 0.00 O ATOM 788 NE2 GLN A 55 -12.631 1.034 1.591 1.00 0.00 N ATOM 0 H GLN A 55 -12.085 -3.628 1.113 1.00 0.00 H new ATOM 0 HA GLN A 55 -9.415 -3.271 2.121 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -10.060 -0.977 2.346 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -10.763 -1.559 0.850 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -12.934 -1.494 1.669 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -12.435 -1.718 3.334 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -12.839 0.588 0.697 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -12.702 2.047 1.684 1.00 0.00 H new ATOM 797 N LYS A 56 -9.658 -3.066 4.618 1.00 0.00 N ATOM 798 CA LYS A 56 -9.749 -3.219 6.065 1.00 0.00 C ATOM 799 C LYS A 56 -9.224 -1.977 6.778 1.00 0.00 C ATOM 800 O LYS A 56 -8.503 -2.077 7.772 1.00 0.00 O ATOM 801 CB LYS A 56 -8.964 -4.452 6.519 1.00 0.00 C ATOM 802 CG LYS A 56 -9.641 -5.766 6.172 1.00 0.00 C ATOM 803 CD LYS A 56 -8.931 -6.946 6.815 1.00 0.00 C ATOM 804 CE LYS A 56 -9.495 -8.270 6.324 1.00 0.00 C ATOM 805 NZ LYS A 56 -10.846 -8.542 6.888 1.00 0.00 N ATOM 0 H LYS A 56 -8.738 -2.783 4.281 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.799 -3.349 6.326 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.975 -4.431 6.062 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.818 -4.402 7.598 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.679 -5.740 6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.655 -5.894 5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -7.866 -6.897 6.590 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -9.031 -6.886 7.899 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.552 -8.259 5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.817 -9.078 6.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.195 -9.453 6.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.788 -8.578 7.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.500 -7.785 6.604 1.00 0.00 H new ATOM 819 N THR A 57 -9.589 -0.806 6.264 1.00 0.00 N ATOM 820 CA THR A 57 -9.155 0.455 6.852 1.00 0.00 C ATOM 821 C THR A 57 -10.342 1.258 7.370 1.00 0.00 C ATOM 822 O THR A 57 -11.102 1.832 6.591 1.00 0.00 O ATOM 823 CB THR A 57 -8.376 1.310 5.834 1.00 0.00 C ATOM 824 OG1 THR A 57 -9.189 1.562 4.683 1.00 0.00 O ATOM 825 CG2 THR A 57 -7.092 0.612 5.411 1.00 0.00 C ATOM 0 H THR A 57 -10.184 -0.705 5.442 1.00 0.00 H new ATOM 0 HA THR A 57 -8.498 0.206 7.685 1.00 0.00 H new ATOM 0 HB THR A 57 -8.117 2.256 6.310 1.00 0.00 H new ATOM 0 HG1 THR A 57 -10.114 1.719 4.964 1.00 0.00 H new ATOM 0 HG21 THR A 57 -6.559 1.235 4.692 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.462 0.447 6.285 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.333 -0.347 4.952 1.00 0.00 H new ATOM 833 N GLU A 58 -10.495 1.295 8.690 1.00 0.00 N ATOM 834 CA GLU A 58 -11.591 2.029 9.312 1.00 0.00 C ATOM 835 C GLU A 58 -11.060 3.130 10.225 1.00 0.00 C ATOM 836 O GLU A 58 -11.514 4.273 10.165 1.00 0.00 O ATOM 837 CB GLU A 58 -12.484 1.076 10.109 1.00 0.00 C ATOM 838 CG GLU A 58 -13.789 1.706 10.568 1.00 0.00 C ATOM 839 CD GLU A 58 -14.541 0.835 11.555 1.00 0.00 C ATOM 840 OE1 GLU A 58 -14.383 -0.402 11.497 1.00 0.00 O ATOM 841 OE2 GLU A 58 -15.289 1.392 12.387 1.00 0.00 O ATOM 0 H GLU A 58 -9.874 0.825 9.349 1.00 0.00 H new ATOM 0 HA GLU A 58 -12.181 2.491 8.520 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -12.708 0.203 9.496 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -11.935 0.721 10.981 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -13.580 2.672 11.027 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -14.422 1.896 9.701 1.00 0.00 H new ATOM 848 N SER A 59 -10.096 2.777 11.069 1.00 0.00 N ATOM 849 CA SER A 59 -9.506 3.733 11.998 1.00 0.00 C ATOM 850 C SER A 59 -8.577 4.698 11.268 1.00 0.00 C ATOM 851 O SER A 59 -7.655 4.280 10.569 1.00 0.00 O ATOM 852 CB SER A 59 -8.735 2.999 13.098 1.00 0.00 C ATOM 853 OG SER A 59 -8.590 3.813 14.249 1.00 0.00 O ATOM 0 H SER A 59 -9.707 1.836 11.129 1.00 0.00 H new ATOM 0 HA SER A 59 -10.314 4.307 12.451 1.00 0.00 H new ATOM 0 HB2 SER A 59 -9.258 2.080 13.362 1.00 0.00 H new ATOM 0 HB3 SER A 59 -7.752 2.710 12.727 1.00 0.00 H new ATOM 0 HG SER A 59 -8.096 3.321 14.938 1.00 0.00 H new ATOM 859 N GLY A 60 -8.827 5.993 11.435 1.00 0.00 N ATOM 860 CA GLY A 60 -8.006 6.998 10.786 1.00 0.00 C ATOM 861 C GLY A 60 -8.732 7.697 9.655 1.00 0.00 C ATOM 862 O GLY A 60 -9.067 7.093 8.636 1.00 0.00 O ATOM 0 H GLY A 60 -9.584 6.364 12.009 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.691 7.737 11.523 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.102 6.529 10.398 1.00 0.00 H new ATOM 866 N PRO A 61 -8.987 9.003 9.828 1.00 0.00 N ATOM 867 CA PRO A 61 -9.682 9.814 8.824 1.00 0.00 C ATOM 868 C PRO A 61 -8.835 10.044 7.577 1.00 0.00 C ATOM 869 O PRO A 61 -7.606 10.004 7.635 1.00 0.00 O ATOM 870 CB PRO A 61 -9.936 11.137 9.550 1.00 0.00 C ATOM 871 CG PRO A 61 -8.874 11.207 10.592 1.00 0.00 C ATOM 872 CD PRO A 61 -8.616 9.788 11.017 1.00 0.00 C ATOM 0 HA PRO A 61 -10.589 9.328 8.465 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.875 11.983 8.865 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.930 11.159 9.996 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.968 11.666 10.196 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.196 11.815 11.437 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.572 9.634 11.291 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.217 9.513 11.884 1.00 0.00 H new ATOM 880 N SER A 62 -9.499 10.287 6.452 1.00 0.00 N ATOM 881 CA SER A 62 -8.806 10.521 5.190 1.00 0.00 C ATOM 882 C SER A 62 -8.742 12.013 4.875 1.00 0.00 C ATOM 883 O SER A 62 -9.758 12.706 4.891 1.00 0.00 O ATOM 884 CB SER A 62 -9.508 9.778 4.053 1.00 0.00 C ATOM 885 OG SER A 62 -10.861 10.184 3.936 1.00 0.00 O ATOM 0 H SER A 62 -10.516 10.327 6.388 1.00 0.00 H new ATOM 0 HA SER A 62 -7.788 10.143 5.287 1.00 0.00 H new ATOM 0 HB2 SER A 62 -8.986 9.966 3.115 1.00 0.00 H new ATOM 0 HB3 SER A 62 -9.462 8.704 4.233 1.00 0.00 H new ATOM 0 HG SER A 62 -10.940 11.131 4.175 1.00 0.00 H new ATOM 891 N SER A 63 -7.538 12.499 4.588 1.00 0.00 N ATOM 892 CA SER A 63 -7.339 13.909 4.273 1.00 0.00 C ATOM 893 C SER A 63 -7.288 14.125 2.763 1.00 0.00 C ATOM 894 O SER A 63 -7.040 13.194 1.999 1.00 0.00 O ATOM 895 CB SER A 63 -6.048 14.419 4.916 1.00 0.00 C ATOM 896 OG SER A 63 -6.111 15.816 5.146 1.00 0.00 O ATOM 0 H SER A 63 -6.687 11.938 4.567 1.00 0.00 H new ATOM 0 HA SER A 63 -8.183 14.469 4.675 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.877 13.899 5.859 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.201 14.191 4.269 1.00 0.00 H new ATOM 0 HG SER A 63 -5.275 16.118 5.559 1.00 0.00 H new ATOM 902 N GLY A 64 -7.525 15.364 2.341 1.00 0.00 N ATOM 903 CA GLY A 64 -7.502 15.682 0.925 1.00 0.00 C ATOM 904 C GLY A 64 -6.475 14.868 0.165 1.00 0.00 C ATOM 905 O GLY A 64 -5.393 14.622 0.696 1.00 0.00 O ATOM 0 H GLY A 64 -7.732 16.152 2.954 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.490 15.504 0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.287 16.743 0.797 1.00 0.00 H new TER 909 GLY A 64 HETATM 910 ZN ZN A 201 7.832 4.476 6.295 1.00 0.00 ZN HETATM 911 ZN ZN A 401 0.024 4.911 -0.474 1.00 0.00 ZN