USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 312 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 18:sc= 1.01 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+ -152:sc= 0 (180deg=-0.244) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -51:sc= 0.159 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0856 X(o=-0.086,f=-0.23) USER MOD Single : A 30 GLN : amide:sc= -0.0844 K(o=-0.084,f=-1.5!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 43:sc= 0.311 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= -0.0117 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.220 -17.460 17.450 1.00 0.00 N ATOM 2 CA GLY A 1 1.499 -18.532 16.513 1.00 0.00 C ATOM 3 C GLY A 1 0.258 -19.322 16.149 1.00 0.00 C ATOM 4 O GLY A 1 -0.128 -19.382 14.981 1.00 0.00 O ATOM 0 H1 GLY A 1 2.100 -16.950 17.667 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.533 -16.802 17.030 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.826 -17.858 18.326 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.938 -18.114 15.607 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.240 -19.204 16.945 1.00 0.00 H new ATOM 8 N SER A 2 -0.369 -19.932 17.150 1.00 0.00 N ATOM 9 CA SER A 2 -1.571 -20.727 16.928 1.00 0.00 C ATOM 10 C SER A 2 -2.767 -19.830 16.621 1.00 0.00 C ATOM 11 O SER A 2 -3.434 -19.994 15.600 1.00 0.00 O ATOM 12 CB SER A 2 -1.869 -21.592 18.154 1.00 0.00 C ATOM 13 OG SER A 2 -2.992 -22.426 17.929 1.00 0.00 O ATOM 0 H SER A 2 -0.064 -19.891 18.123 1.00 0.00 H new ATOM 0 HA SER A 2 -1.395 -21.375 16.069 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.999 -22.204 18.391 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.054 -20.953 19.018 1.00 0.00 H new ATOM 0 HG SER A 2 -3.161 -22.970 18.727 1.00 0.00 H new ATOM 19 N SER A 3 -3.031 -18.881 17.514 1.00 0.00 N ATOM 20 CA SER A 3 -4.148 -17.960 17.342 1.00 0.00 C ATOM 21 C SER A 3 -4.288 -17.541 15.882 1.00 0.00 C ATOM 22 O SER A 3 -3.314 -17.146 15.242 1.00 0.00 O ATOM 23 CB SER A 3 -3.957 -16.723 18.223 1.00 0.00 C ATOM 24 OG SER A 3 -3.805 -17.085 19.584 1.00 0.00 O ATOM 0 H SER A 3 -2.487 -18.730 18.363 1.00 0.00 H new ATOM 0 HA SER A 3 -5.060 -18.475 17.643 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.080 -16.168 17.891 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.814 -16.059 18.114 1.00 0.00 H new ATOM 0 HG SER A 3 -3.683 -16.277 20.126 1.00 0.00 H new ATOM 30 N GLY A 4 -5.507 -17.633 15.360 1.00 0.00 N ATOM 31 CA GLY A 4 -5.753 -17.261 13.979 1.00 0.00 C ATOM 32 C GLY A 4 -6.435 -18.364 13.194 1.00 0.00 C ATOM 33 O GLY A 4 -6.189 -19.546 13.430 1.00 0.00 O ATOM 0 H GLY A 4 -6.329 -17.959 15.869 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.372 -16.364 13.952 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.807 -17.010 13.500 1.00 0.00 H new ATOM 37 N SER A 5 -7.296 -17.977 12.259 1.00 0.00 N ATOM 38 CA SER A 5 -8.021 -18.942 11.440 1.00 0.00 C ATOM 39 C SER A 5 -8.603 -18.273 10.198 1.00 0.00 C ATOM 40 O SER A 5 -9.474 -17.409 10.296 1.00 0.00 O ATOM 41 CB SER A 5 -9.139 -19.595 12.254 1.00 0.00 C ATOM 42 OG SER A 5 -10.186 -18.675 12.511 1.00 0.00 O ATOM 0 H SER A 5 -7.509 -17.002 12.049 1.00 0.00 H new ATOM 0 HA SER A 5 -7.318 -19.711 11.120 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.532 -20.456 11.713 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.737 -19.967 13.197 1.00 0.00 H new ATOM 0 HG SER A 5 -10.117 -17.919 11.891 1.00 0.00 H new ATOM 48 N SER A 6 -8.115 -18.679 9.031 1.00 0.00 N ATOM 49 CA SER A 6 -8.583 -18.118 7.769 1.00 0.00 C ATOM 50 C SER A 6 -10.107 -18.081 7.724 1.00 0.00 C ATOM 51 O SER A 6 -10.768 -19.112 7.836 1.00 0.00 O ATOM 52 CB SER A 6 -8.046 -18.934 6.592 1.00 0.00 C ATOM 53 OG SER A 6 -6.748 -18.503 6.222 1.00 0.00 O ATOM 0 H SER A 6 -7.395 -19.395 8.933 1.00 0.00 H new ATOM 0 HA SER A 6 -8.209 -17.097 7.693 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.019 -19.990 6.860 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.721 -18.838 5.741 1.00 0.00 H new ATOM 0 HG SER A 6 -6.427 -19.041 5.469 1.00 0.00 H new ATOM 59 N GLY A 7 -10.659 -16.882 7.559 1.00 0.00 N ATOM 60 CA GLY A 7 -12.102 -16.732 7.501 1.00 0.00 C ATOM 61 C GLY A 7 -12.578 -16.221 6.156 1.00 0.00 C ATOM 62 O GLY A 7 -12.237 -16.781 5.113 1.00 0.00 O ATOM 0 H GLY A 7 -10.133 -16.013 7.465 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.573 -17.693 7.708 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.424 -16.044 8.282 1.00 0.00 H new ATOM 66 N THR A 8 -13.371 -15.154 6.176 1.00 0.00 N ATOM 67 CA THR A 8 -13.898 -14.570 4.950 1.00 0.00 C ATOM 68 C THR A 8 -13.255 -13.217 4.665 1.00 0.00 C ATOM 69 O THR A 8 -12.934 -12.465 5.585 1.00 0.00 O ATOM 70 CB THR A 8 -15.427 -14.394 5.022 1.00 0.00 C ATOM 71 OG1 THR A 8 -15.773 -13.574 6.144 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.121 -15.742 5.139 1.00 0.00 C ATOM 0 H THR A 8 -13.662 -14.677 7.029 1.00 0.00 H new ATOM 0 HA THR A 8 -13.658 -15.261 4.142 1.00 0.00 H new ATOM 0 HB THR A 8 -15.759 -13.911 4.103 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.746 -13.465 6.182 1.00 0.00 H new ATOM 0 HG21 THR A 8 -17.200 -15.593 5.188 1.00 0.00 H new ATOM 0 HG22 THR A 8 -15.879 -16.353 4.269 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.783 -16.248 6.043 1.00 0.00 H new ATOM 80 N GLY A 9 -13.071 -12.912 3.384 1.00 0.00 N ATOM 81 CA GLY A 9 -12.468 -11.648 3.002 1.00 0.00 C ATOM 82 C GLY A 9 -12.846 -11.227 1.596 1.00 0.00 C ATOM 83 O GLY A 9 -12.097 -11.463 0.648 1.00 0.00 O ATOM 0 H GLY A 9 -13.329 -13.517 2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.777 -10.874 3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.383 -11.730 3.074 1.00 0.00 H new ATOM 87 N GLU A 10 -14.013 -10.604 1.460 1.00 0.00 N ATOM 88 CA GLU A 10 -14.490 -10.152 0.158 1.00 0.00 C ATOM 89 C GLU A 10 -14.809 -8.660 0.184 1.00 0.00 C ATOM 90 O GLU A 10 -15.623 -8.201 0.985 1.00 0.00 O ATOM 91 CB GLU A 10 -15.731 -10.943 -0.258 1.00 0.00 C ATOM 92 CG GLU A 10 -16.803 -11.004 0.817 1.00 0.00 C ATOM 93 CD GLU A 10 -18.197 -11.168 0.243 1.00 0.00 C ATOM 94 OE1 GLU A 10 -18.475 -12.234 -0.346 1.00 0.00 O ATOM 95 OE2 GLU A 10 -19.010 -10.231 0.383 1.00 0.00 O ATOM 0 H GLU A 10 -14.645 -10.401 2.235 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.698 -10.324 -0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.154 -10.493 -1.156 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.433 -11.958 -0.520 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.591 -11.835 1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.765 -10.093 1.415 1.00 0.00 H new ATOM 102 N LYS A 11 -14.160 -7.907 -0.699 1.00 0.00 N ATOM 103 CA LYS A 11 -14.374 -6.467 -0.780 1.00 0.00 C ATOM 104 C LYS A 11 -13.798 -5.904 -2.075 1.00 0.00 C ATOM 105 O LYS A 11 -12.759 -6.346 -2.565 1.00 0.00 O ATOM 106 CB LYS A 11 -13.734 -5.768 0.422 1.00 0.00 C ATOM 107 CG LYS A 11 -12.239 -6.009 0.541 1.00 0.00 C ATOM 108 CD LYS A 11 -11.940 -7.308 1.270 1.00 0.00 C ATOM 109 CE LYS A 11 -11.957 -7.117 2.779 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.326 -8.263 3.490 1.00 0.00 N ATOM 0 H LYS A 11 -13.482 -8.271 -1.368 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.448 -6.283 -0.771 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.916 -4.696 0.347 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -14.223 -6.111 1.334 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.794 -6.038 -0.454 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.777 -5.177 1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.676 -8.062 0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.965 -7.684 0.961 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.431 -6.197 3.035 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.986 -7.001 3.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.745 -8.357 4.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.488 -9.138 2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.303 -8.096 3.579 1.00 0.00 H new ATOM 124 N PRO A 12 -14.487 -4.904 -2.644 1.00 0.00 N ATOM 125 CA PRO A 12 -14.061 -4.257 -3.889 1.00 0.00 C ATOM 126 C PRO A 12 -12.803 -3.416 -3.705 1.00 0.00 C ATOM 127 O PRO A 12 -12.158 -3.025 -4.678 1.00 0.00 O ATOM 128 CB PRO A 12 -15.252 -3.366 -4.251 1.00 0.00 C ATOM 129 CG PRO A 12 -15.929 -3.092 -2.952 1.00 0.00 C ATOM 130 CD PRO A 12 -15.734 -4.326 -2.116 1.00 0.00 C ATOM 0 HA PRO A 12 -13.805 -4.985 -4.659 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.925 -2.443 -4.729 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.923 -3.866 -4.949 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.498 -2.218 -2.464 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.989 -2.884 -3.100 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.647 -4.084 -1.057 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.571 -5.016 -2.218 1.00 0.00 H new ATOM 138 N TYR A 13 -12.458 -3.143 -2.452 1.00 0.00 N ATOM 139 CA TYR A 13 -11.277 -2.347 -2.140 1.00 0.00 C ATOM 140 C TYR A 13 -10.119 -3.238 -1.701 1.00 0.00 C ATOM 141 O TYR A 13 -10.177 -3.875 -0.649 1.00 0.00 O ATOM 142 CB TYR A 13 -11.597 -1.329 -1.044 1.00 0.00 C ATOM 143 CG TYR A 13 -12.858 -0.537 -1.302 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.879 0.486 -2.243 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.029 -0.810 -0.605 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.029 1.213 -2.482 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.184 -0.089 -0.839 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.179 0.921 -1.778 1.00 0.00 C ATOM 149 OH TYR A 13 -16.327 1.643 -2.012 1.00 0.00 O ATOM 0 H TYR A 13 -12.980 -3.461 -1.635 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.979 -1.816 -3.044 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.695 -1.851 -0.092 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.759 -0.639 -0.945 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.981 0.716 -2.797 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.036 -1.599 0.132 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.028 2.005 -3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.086 -0.315 -0.290 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.046 1.311 -1.435 1.00 0.00 H new ATOM 159 N GLU A 14 -9.069 -3.277 -2.514 1.00 0.00 N ATOM 160 CA GLU A 14 -7.897 -4.090 -2.210 1.00 0.00 C ATOM 161 C GLU A 14 -6.616 -3.380 -2.639 1.00 0.00 C ATOM 162 O GLU A 14 -6.533 -2.839 -3.742 1.00 0.00 O ATOM 163 CB GLU A 14 -7.998 -5.449 -2.905 1.00 0.00 C ATOM 164 CG GLU A 14 -6.734 -6.285 -2.794 1.00 0.00 C ATOM 165 CD GLU A 14 -5.768 -6.035 -3.936 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.897 -4.988 -4.603 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.883 -6.887 -4.162 1.00 0.00 O ATOM 0 H GLU A 14 -9.005 -2.755 -3.388 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.862 -4.243 -1.131 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.831 -6.006 -2.476 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.229 -5.292 -3.959 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.238 -6.064 -1.849 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.002 -7.341 -2.774 1.00 0.00 H new ATOM 174 N CYS A 15 -5.620 -3.387 -1.760 1.00 0.00 N ATOM 175 CA CYS A 15 -4.343 -2.744 -2.045 1.00 0.00 C ATOM 176 C CYS A 15 -3.414 -3.691 -2.801 1.00 0.00 C ATOM 177 O CYS A 15 -3.648 -4.899 -2.851 1.00 0.00 O ATOM 178 CB CYS A 15 -3.677 -2.287 -0.746 1.00 0.00 C ATOM 179 SG CYS A 15 -2.361 -1.049 -0.981 1.00 0.00 S ATOM 0 H CYS A 15 -5.673 -3.831 -0.843 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.535 -1.874 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.439 -1.871 -0.086 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.257 -3.156 -0.240 1.00 0.00 H new ATOM 184 N LYS A 16 -2.359 -3.134 -3.386 1.00 0.00 N ATOM 185 CA LYS A 16 -1.394 -3.927 -4.137 1.00 0.00 C ATOM 186 C LYS A 16 -0.017 -3.871 -3.482 1.00 0.00 C ATOM 187 O LYS A 16 0.731 -4.848 -3.502 1.00 0.00 O ATOM 188 CB LYS A 16 -1.304 -3.426 -5.581 1.00 0.00 C ATOM 189 CG LYS A 16 -0.885 -4.497 -6.572 1.00 0.00 C ATOM 190 CD LYS A 16 -2.070 -5.333 -7.024 1.00 0.00 C ATOM 191 CE LYS A 16 -2.880 -4.618 -8.094 1.00 0.00 C ATOM 192 NZ LYS A 16 -3.741 -5.561 -8.861 1.00 0.00 N ATOM 0 H LYS A 16 -2.151 -2.136 -3.354 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.735 -4.962 -4.139 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.273 -3.027 -5.879 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.592 -2.602 -5.627 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.417 -4.029 -7.438 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.136 -5.143 -6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.716 -6.288 -7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.709 -5.553 -6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.503 -3.854 -7.628 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.205 -4.105 -8.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.277 -5.035 -9.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.145 -6.275 -9.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.403 -6.033 -8.212 1.00 0.00 H new ATOM 206 N VAL A 17 0.311 -2.721 -2.901 1.00 0.00 N ATOM 207 CA VAL A 17 1.596 -2.539 -2.238 1.00 0.00 C ATOM 208 C VAL A 17 1.732 -3.470 -1.038 1.00 0.00 C ATOM 209 O VAL A 17 2.741 -4.159 -0.884 1.00 0.00 O ATOM 210 CB VAL A 17 1.785 -1.084 -1.769 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.114 -0.924 -1.047 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.691 -0.128 -2.949 1.00 0.00 C ATOM 0 H VAL A 17 -0.296 -1.902 -2.876 1.00 0.00 H new ATOM 0 HA VAL A 17 2.367 -2.780 -2.970 1.00 0.00 H new ATOM 0 HB VAL A 17 0.987 -0.840 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.230 0.110 -0.723 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.137 -1.581 -0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.929 -1.186 -1.722 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.827 0.896 -2.600 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.467 -0.369 -3.676 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.712 -0.224 -3.418 1.00 0.00 H new ATOM 222 N CYS A 18 0.709 -3.485 -0.190 1.00 0.00 N ATOM 223 CA CYS A 18 0.713 -4.331 0.998 1.00 0.00 C ATOM 224 C CYS A 18 -0.295 -5.469 0.859 1.00 0.00 C ATOM 225 O CYS A 18 -0.221 -6.468 1.573 1.00 0.00 O ATOM 226 CB CYS A 18 0.393 -3.501 2.242 1.00 0.00 C ATOM 227 SG CYS A 18 -1.291 -2.805 2.258 1.00 0.00 S ATOM 0 H CYS A 18 -0.133 -2.921 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 18 1.709 -4.762 1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.525 -4.125 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.112 -2.686 2.317 1.00 0.00 H new ATOM 232 N SER A 19 -1.235 -5.309 -0.067 1.00 0.00 N ATOM 233 CA SER A 19 -2.260 -6.320 -0.298 1.00 0.00 C ATOM 234 C SER A 19 -3.306 -6.297 0.812 1.00 0.00 C ATOM 235 O SER A 19 -3.952 -7.306 1.094 1.00 0.00 O ATOM 236 CB SER A 19 -1.625 -7.709 -0.388 1.00 0.00 C ATOM 237 OG SER A 19 -2.503 -8.632 -1.009 1.00 0.00 O ATOM 0 H SER A 19 -1.308 -4.489 -0.669 1.00 0.00 H new ATOM 0 HA SER A 19 -2.754 -6.092 -1.243 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.695 -7.651 -0.953 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.370 -8.061 0.612 1.00 0.00 H new ATOM 0 HG SER A 19 -3.380 -8.594 -0.573 1.00 0.00 H new ATOM 243 N LYS A 20 -3.468 -5.137 1.440 1.00 0.00 N ATOM 244 CA LYS A 20 -4.436 -4.979 2.519 1.00 0.00 C ATOM 245 C LYS A 20 -5.764 -4.452 1.986 1.00 0.00 C ATOM 246 O LYS A 20 -5.833 -3.349 1.445 1.00 0.00 O ATOM 247 CB LYS A 20 -3.889 -4.028 3.587 1.00 0.00 C ATOM 248 CG LYS A 20 -4.732 -3.983 4.849 1.00 0.00 C ATOM 249 CD LYS A 20 -3.886 -3.678 6.074 1.00 0.00 C ATOM 250 CE LYS A 20 -3.548 -2.198 6.164 1.00 0.00 C ATOM 251 NZ LYS A 20 -3.299 -1.771 7.569 1.00 0.00 N ATOM 0 H LYS A 20 -2.941 -4.292 1.220 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.607 -5.958 2.966 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.875 -4.332 3.848 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.823 -3.024 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.507 -3.224 4.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.238 -4.939 4.984 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.421 -3.985 6.973 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.966 -4.261 6.036 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.666 -1.989 5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.367 -1.612 5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.072 -0.756 7.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.150 -1.946 8.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.501 -2.312 7.960 1.00 0.00 H new ATOM 265 N ALA A 21 -6.817 -5.248 2.143 1.00 0.00 N ATOM 266 CA ALA A 21 -8.143 -4.859 1.680 1.00 0.00 C ATOM 267 C ALA A 21 -8.936 -4.181 2.793 1.00 0.00 C ATOM 268 O ALA A 21 -8.616 -4.325 3.973 1.00 0.00 O ATOM 269 CB ALA A 21 -8.897 -6.074 1.158 1.00 0.00 C ATOM 0 H ALA A 21 -6.777 -6.165 2.587 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.022 -4.143 0.867 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.886 -5.769 0.815 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.346 -6.515 0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.000 -6.809 1.956 1.00 0.00 H new ATOM 275 N PHE A 22 -9.970 -3.441 2.409 1.00 0.00 N ATOM 276 CA PHE A 22 -10.808 -2.738 3.374 1.00 0.00 C ATOM 277 C PHE A 22 -12.275 -2.784 2.956 1.00 0.00 C ATOM 278 O PHE A 22 -12.598 -2.715 1.770 1.00 0.00 O ATOM 279 CB PHE A 22 -10.351 -1.285 3.515 1.00 0.00 C ATOM 280 CG PHE A 22 -8.865 -1.136 3.677 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.025 -1.199 2.576 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.308 -0.935 4.929 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.658 -1.062 2.722 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.941 -0.797 5.081 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.115 -0.862 3.976 1.00 0.00 C ATOM 0 H PHE A 22 -10.248 -3.312 1.436 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.707 -3.238 4.337 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.670 -0.725 2.636 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.849 -0.838 4.376 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.444 -1.357 1.593 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.949 -0.886 5.797 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.014 -1.111 1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.519 -0.639 6.063 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.046 -0.757 4.092 1.00 0.00 H new ATOM 295 N THR A 23 -13.161 -2.902 3.941 1.00 0.00 N ATOM 296 CA THR A 23 -14.593 -2.958 3.677 1.00 0.00 C ATOM 297 C THR A 23 -15.096 -1.646 3.087 1.00 0.00 C ATOM 298 O THR A 23 -15.946 -1.641 2.197 1.00 0.00 O ATOM 299 CB THR A 23 -15.388 -3.270 4.959 1.00 0.00 C ATOM 300 OG1 THR A 23 -15.224 -2.210 5.908 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.930 -4.584 5.574 1.00 0.00 C ATOM 0 H THR A 23 -12.911 -2.961 4.928 1.00 0.00 H new ATOM 0 HA THR A 23 -14.750 -3.760 2.956 1.00 0.00 H new ATOM 0 HB THR A 23 -16.441 -3.359 4.694 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.734 -2.415 6.719 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.506 -4.783 6.478 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.084 -5.393 4.860 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.871 -4.519 5.825 1.00 0.00 H new ATOM 309 N GLN A 24 -14.565 -0.535 3.589 1.00 0.00 N ATOM 310 CA GLN A 24 -14.962 0.784 3.110 1.00 0.00 C ATOM 311 C GLN A 24 -13.814 1.462 2.370 1.00 0.00 C ATOM 312 O GLN A 24 -12.667 1.019 2.441 1.00 0.00 O ATOM 313 CB GLN A 24 -15.418 1.658 4.279 1.00 0.00 C ATOM 314 CG GLN A 24 -16.777 1.267 4.838 1.00 0.00 C ATOM 315 CD GLN A 24 -17.061 1.904 6.183 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.248 3.117 6.281 1.00 0.00 O ATOM 317 NE2 GLN A 24 -17.094 1.088 7.230 1.00 0.00 N ATOM 0 H GLN A 24 -13.860 -0.522 4.326 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.793 0.656 2.416 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.676 1.600 5.076 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.454 2.697 3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.554 1.559 4.131 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.827 0.183 4.936 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.933 0.089 7.103 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.280 1.460 8.161 1.00 0.00 H new ATOM 326 N LYS A 25 -14.129 2.540 1.660 1.00 0.00 N ATOM 327 CA LYS A 25 -13.124 3.282 0.908 1.00 0.00 C ATOM 328 C LYS A 25 -12.379 4.259 1.811 1.00 0.00 C ATOM 329 O LYS A 25 -11.208 4.560 1.583 1.00 0.00 O ATOM 330 CB LYS A 25 -13.780 4.038 -0.250 1.00 0.00 C ATOM 331 CG LYS A 25 -14.596 5.240 0.194 1.00 0.00 C ATOM 332 CD LYS A 25 -15.987 4.832 0.649 1.00 0.00 C ATOM 333 CE LYS A 25 -17.002 5.936 0.397 1.00 0.00 C ATOM 334 NZ LYS A 25 -18.298 5.664 1.080 1.00 0.00 N ATOM 0 H LYS A 25 -15.073 2.920 1.590 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.405 2.567 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.005 4.370 -0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.426 3.354 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.081 5.750 1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.675 5.951 -0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.293 3.928 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.967 4.590 1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -16.599 6.886 0.747 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -17.171 6.037 -0.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -18.963 6.439 0.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -18.695 4.770 0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -18.142 5.593 2.106 1.00 0.00 H new ATOM 348 N ALA A 26 -13.066 4.751 2.837 1.00 0.00 N ATOM 349 CA ALA A 26 -12.468 5.692 3.776 1.00 0.00 C ATOM 350 C ALA A 26 -11.217 5.104 4.419 1.00 0.00 C ATOM 351 O ALA A 26 -10.229 5.808 4.637 1.00 0.00 O ATOM 352 CB ALA A 26 -13.478 6.085 4.844 1.00 0.00 C ATOM 0 H ALA A 26 -14.037 4.513 3.039 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.175 6.584 3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.018 6.788 5.539 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.342 6.553 4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.798 5.196 5.387 1.00 0.00 H new ATOM 358 N HIS A 27 -11.264 3.811 4.723 1.00 0.00 N ATOM 359 CA HIS A 27 -10.133 3.129 5.342 1.00 0.00 C ATOM 360 C HIS A 27 -8.969 3.008 4.363 1.00 0.00 C ATOM 361 O HIS A 27 -7.834 3.361 4.684 1.00 0.00 O ATOM 362 CB HIS A 27 -10.552 1.742 5.830 1.00 0.00 C ATOM 363 CG HIS A 27 -11.765 1.756 6.707 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.694 0.736 6.724 1.00 0.00 N ATOM 365 CD2 HIS A 27 -12.200 2.674 7.602 1.00 0.00 C ATOM 366 CE1 HIS A 27 -13.647 1.027 7.591 1.00 0.00 C ATOM 367 NE2 HIS A 27 -13.372 2.197 8.137 1.00 0.00 N ATOM 0 H HIS A 27 -12.073 3.214 4.551 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.805 3.722 6.196 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.746 1.105 4.967 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.723 1.293 6.378 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.716 3.607 7.849 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.506 0.412 7.815 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.938 2.670 8.842 1.00 0.00 H new ATOM 375 N LEU A 28 -9.259 2.505 3.168 1.00 0.00 N ATOM 376 CA LEU A 28 -8.236 2.336 2.141 1.00 0.00 C ATOM 377 C LEU A 28 -7.616 3.678 1.764 1.00 0.00 C ATOM 378 O LEU A 28 -6.407 3.871 1.889 1.00 0.00 O ATOM 379 CB LEU A 28 -8.836 1.672 0.900 1.00 0.00 C ATOM 380 CG LEU A 28 -7.975 1.707 -0.363 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.993 0.546 -0.372 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.851 1.677 -1.607 1.00 0.00 C ATOM 0 H LEU A 28 -10.193 2.207 2.886 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.452 1.695 2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.053 0.631 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.789 2.154 0.680 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.406 2.637 -0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.389 0.587 -1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.343 0.612 0.501 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.542 -0.395 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.221 1.703 -2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.447 0.764 -1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.513 2.543 -1.607 1.00 0.00 H new ATOM 394 N ALA A 29 -8.453 4.602 1.303 1.00 0.00 N ATOM 395 CA ALA A 29 -7.987 5.927 0.913 1.00 0.00 C ATOM 396 C ALA A 29 -7.054 6.514 1.966 1.00 0.00 C ATOM 397 O ALA A 29 -5.988 7.036 1.641 1.00 0.00 O ATOM 398 CB ALA A 29 -9.171 6.854 0.677 1.00 0.00 C ATOM 0 H ALA A 29 -9.456 4.457 1.191 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.425 5.829 -0.016 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.809 7.840 0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.798 6.449 -0.118 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.756 6.938 1.593 1.00 0.00 H new ATOM 404 N GLN A 30 -7.463 6.425 3.228 1.00 0.00 N ATOM 405 CA GLN A 30 -6.663 6.950 4.328 1.00 0.00 C ATOM 406 C GLN A 30 -5.357 6.175 4.469 1.00 0.00 C ATOM 407 O GLN A 30 -4.320 6.744 4.813 1.00 0.00 O ATOM 408 CB GLN A 30 -7.452 6.883 5.637 1.00 0.00 C ATOM 409 CG GLN A 30 -6.827 7.686 6.766 1.00 0.00 C ATOM 410 CD GLN A 30 -7.841 8.118 7.807 1.00 0.00 C ATOM 411 OE1 GLN A 30 -9.015 7.756 7.733 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.392 8.897 8.784 1.00 0.00 N ATOM 0 H GLN A 30 -8.343 5.995 3.513 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.426 7.991 4.107 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.464 7.247 5.460 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.537 5.842 5.947 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.052 7.088 7.246 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.339 8.568 6.352 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.410 9.173 8.806 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.029 9.220 9.513 1.00 0.00 H new ATOM 421 N HIS A 31 -5.414 4.875 4.200 1.00 0.00 N ATOM 422 CA HIS A 31 -4.234 4.022 4.296 1.00 0.00 C ATOM 423 C HIS A 31 -3.211 4.387 3.226 1.00 0.00 C ATOM 424 O HIS A 31 -2.033 4.584 3.522 1.00 0.00 O ATOM 425 CB HIS A 31 -4.630 2.551 4.160 1.00 0.00 C ATOM 426 CG HIS A 31 -3.534 1.684 3.621 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.383 1.400 4.326 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.419 1.035 2.439 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.607 0.616 3.600 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.213 0.379 2.450 1.00 0.00 N ATOM 0 H HIS A 31 -6.264 4.389 3.914 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.781 4.179 5.275 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.934 2.173 5.136 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.498 2.476 3.504 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.165 1.742 5.262 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.142 1.033 1.636 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.641 0.234 3.896 1.00 0.00 H new ATOM 438 N GLN A 32 -3.669 4.475 1.981 1.00 0.00 N ATOM 439 CA GLN A 32 -2.792 4.815 0.867 1.00 0.00 C ATOM 440 C GLN A 32 -1.819 5.921 1.258 1.00 0.00 C ATOM 441 O GLN A 32 -0.711 6.005 0.727 1.00 0.00 O ATOM 442 CB GLN A 32 -3.618 5.251 -0.345 1.00 0.00 C ATOM 443 CG GLN A 32 -4.159 4.089 -1.163 1.00 0.00 C ATOM 444 CD GLN A 32 -5.018 4.544 -2.326 1.00 0.00 C ATOM 445 OE1 GLN A 32 -6.074 5.147 -2.134 1.00 0.00 O ATOM 446 NE2 GLN A 32 -4.568 4.258 -3.542 1.00 0.00 N ATOM 0 H GLN A 32 -4.642 4.316 1.719 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.217 3.926 0.606 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.452 5.864 -0.004 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.002 5.880 -0.987 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.326 3.497 -1.542 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.746 3.436 -0.516 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.687 3.756 -3.655 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.103 4.540 -4.363 1.00 0.00 H new ATOM 455 N LYS A 33 -2.239 6.770 2.190 1.00 0.00 N ATOM 456 CA LYS A 33 -1.404 7.872 2.655 1.00 0.00 C ATOM 457 C LYS A 33 -0.038 7.367 3.106 1.00 0.00 C ATOM 458 O LYS A 33 0.996 7.921 2.731 1.00 0.00 O ATOM 459 CB LYS A 33 -2.092 8.610 3.805 1.00 0.00 C ATOM 460 CG LYS A 33 -3.324 9.389 3.378 1.00 0.00 C ATOM 461 CD LYS A 33 -4.065 9.961 4.575 1.00 0.00 C ATOM 462 CE LYS A 33 -5.280 10.769 4.145 1.00 0.00 C ATOM 463 NZ LYS A 33 -5.854 11.551 5.274 1.00 0.00 N ATOM 0 H LYS A 33 -3.153 6.716 2.639 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.260 8.562 1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.376 7.888 4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.380 9.296 4.263 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.030 10.199 2.710 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.991 8.737 2.814 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.380 9.149 5.231 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.391 10.594 5.152 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.998 11.447 3.340 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.040 10.097 3.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.680 12.088 4.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.146 10.902 6.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.137 12.210 5.639 1.00 0.00 H new ATOM 477 N THR A 34 -0.039 6.310 3.912 1.00 0.00 N ATOM 478 CA THR A 34 1.201 5.730 4.414 1.00 0.00 C ATOM 479 C THR A 34 2.091 5.261 3.269 1.00 0.00 C ATOM 480 O THR A 34 3.317 5.241 3.390 1.00 0.00 O ATOM 481 CB THR A 34 0.924 4.541 5.354 1.00 0.00 C ATOM 482 OG1 THR A 34 2.135 4.142 6.007 1.00 0.00 O ATOM 483 CG2 THR A 34 0.346 3.364 4.582 1.00 0.00 C ATOM 0 H THR A 34 -0.885 5.838 4.231 1.00 0.00 H new ATOM 0 HA THR A 34 1.714 6.513 4.972 1.00 0.00 H new ATOM 0 HB THR A 34 0.196 4.857 6.101 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.951 3.387 6.604 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.159 2.537 5.266 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.590 3.663 4.110 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.054 3.048 3.816 1.00 0.00 H new ATOM 491 N HIS A 35 1.468 4.885 2.156 1.00 0.00 N ATOM 492 CA HIS A 35 2.206 4.418 0.988 1.00 0.00 C ATOM 493 C HIS A 35 2.794 5.592 0.211 1.00 0.00 C ATOM 494 O HIS A 35 3.967 5.579 -0.162 1.00 0.00 O ATOM 495 CB HIS A 35 1.293 3.595 0.078 1.00 0.00 C ATOM 496 CG HIS A 35 1.173 2.160 0.489 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.244 1.412 0.933 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.100 1.336 0.525 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.834 0.190 1.221 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.537 0.118 0.983 1.00 0.00 N ATOM 0 H HIS A 35 0.455 4.895 2.039 1.00 0.00 H new ATOM 0 HA HIS A 35 3.025 3.788 1.334 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.301 4.046 0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.673 3.641 -0.942 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.202 1.750 1.024 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.912 1.590 0.245 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.454 -0.614 1.589 1.00 0.00 H new ATOM 508 N THR A 36 1.970 6.608 -0.031 1.00 0.00 N ATOM 509 CA THR A 36 2.408 7.788 -0.765 1.00 0.00 C ATOM 510 C THR A 36 2.828 8.903 0.187 1.00 0.00 C ATOM 511 O THR A 36 1.988 9.563 0.795 1.00 0.00 O ATOM 512 CB THR A 36 1.298 8.315 -1.695 1.00 0.00 C ATOM 513 OG1 THR A 36 0.068 8.432 -0.972 1.00 0.00 O ATOM 514 CG2 THR A 36 1.106 7.388 -2.886 1.00 0.00 C ATOM 0 H THR A 36 0.996 6.636 0.271 1.00 0.00 H new ATOM 0 HA THR A 36 3.264 7.486 -1.368 1.00 0.00 H new ATOM 0 HB THR A 36 1.597 9.297 -2.063 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.242 8.824 -0.091 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.318 7.780 -3.529 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.036 7.324 -3.451 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.826 6.395 -2.533 1.00 0.00 H new ATOM 522 N GLY A 37 4.136 9.107 0.310 1.00 0.00 N ATOM 523 CA GLY A 37 4.646 10.143 1.189 1.00 0.00 C ATOM 524 C GLY A 37 6.110 9.947 1.530 1.00 0.00 C ATOM 525 O GLY A 37 6.988 10.274 0.732 1.00 0.00 O ATOM 0 H GLY A 37 4.852 8.573 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.514 11.115 0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.061 10.155 2.108 1.00 0.00 H new ATOM 529 N GLU A 38 6.373 9.413 2.718 1.00 0.00 N ATOM 530 CA GLU A 38 7.742 9.176 3.163 1.00 0.00 C ATOM 531 C GLU A 38 8.281 7.868 2.591 1.00 0.00 C ATOM 532 O GLU A 38 7.529 7.055 2.054 1.00 0.00 O ATOM 533 CB GLU A 38 7.807 9.143 4.691 1.00 0.00 C ATOM 534 CG GLU A 38 6.938 8.064 5.314 1.00 0.00 C ATOM 535 CD GLU A 38 7.510 6.673 5.125 1.00 0.00 C ATOM 536 OE1 GLU A 38 8.422 6.298 5.891 1.00 0.00 O ATOM 537 OE2 GLU A 38 7.047 5.959 4.211 1.00 0.00 O ATOM 0 H GLU A 38 5.657 9.136 3.390 1.00 0.00 H new ATOM 0 HA GLU A 38 8.362 9.995 2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.841 8.988 4.999 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.501 10.114 5.080 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.824 8.264 6.379 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.942 8.106 4.874 1.00 0.00 H new ATOM 544 N LYS A 39 9.590 7.672 2.710 1.00 0.00 N ATOM 545 CA LYS A 39 10.232 6.464 2.207 1.00 0.00 C ATOM 546 C LYS A 39 9.296 5.264 2.316 1.00 0.00 C ATOM 547 O LYS A 39 9.191 4.621 3.361 1.00 0.00 O ATOM 548 CB LYS A 39 11.523 6.188 2.981 1.00 0.00 C ATOM 549 CG LYS A 39 12.387 5.106 2.357 1.00 0.00 C ATOM 550 CD LYS A 39 13.538 4.715 3.269 1.00 0.00 C ATOM 551 CE LYS A 39 14.412 3.644 2.636 1.00 0.00 C ATOM 552 NZ LYS A 39 15.318 4.209 1.597 1.00 0.00 N ATOM 0 H LYS A 39 10.227 8.335 3.151 1.00 0.00 H new ATOM 0 HA LYS A 39 10.472 6.621 1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.101 7.110 3.047 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.270 5.896 4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.776 4.229 2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.781 5.458 1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.142 5.595 3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.144 4.351 4.218 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.006 3.156 3.409 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.780 2.877 2.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.897 3.447 1.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.751 4.652 0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.939 4.923 2.029 1.00 0.00 H new ATOM 566 N PRO A 40 8.599 4.955 1.213 1.00 0.00 N ATOM 567 CA PRO A 40 7.660 3.829 1.159 1.00 0.00 C ATOM 568 C PRO A 40 8.369 2.480 1.209 1.00 0.00 C ATOM 569 O PRO A 40 8.896 2.008 0.202 1.00 0.00 O ATOM 570 CB PRO A 40 6.960 4.016 -0.189 1.00 0.00 C ATOM 571 CG PRO A 40 7.933 4.780 -1.019 1.00 0.00 C ATOM 572 CD PRO A 40 8.673 5.678 -0.067 1.00 0.00 C ATOM 0 HA PRO A 40 6.980 3.824 2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.718 3.056 -0.646 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.023 4.561 -0.076 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.619 4.108 -1.534 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.420 5.361 -1.785 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.705 5.833 -0.381 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.209 6.662 0.000 1.00 0.00 H new ATOM 580 N SER A 41 8.378 1.865 2.387 1.00 0.00 N ATOM 581 CA SER A 41 9.026 0.571 2.568 1.00 0.00 C ATOM 582 C SER A 41 8.105 -0.564 2.129 1.00 0.00 C ATOM 583 O SER A 41 7.333 -1.095 2.926 1.00 0.00 O ATOM 584 CB SER A 41 9.429 0.379 4.031 1.00 0.00 C ATOM 585 OG SER A 41 10.167 -0.818 4.204 1.00 0.00 O ATOM 0 H SER A 41 7.944 2.241 3.230 1.00 0.00 H new ATOM 0 HA SER A 41 9.921 0.550 1.946 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.026 1.229 4.361 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.537 0.354 4.657 1.00 0.00 H new ATOM 0 HG SER A 41 10.414 -0.917 5.147 1.00 0.00 H new ATOM 591 N GLY A 42 8.194 -0.930 0.854 1.00 0.00 N ATOM 592 CA GLY A 42 7.363 -1.999 0.330 1.00 0.00 C ATOM 593 C GLY A 42 7.749 -2.394 -1.082 1.00 0.00 C ATOM 594 O GLY A 42 8.545 -1.724 -1.741 1.00 0.00 O ATOM 0 H GLY A 42 8.826 -0.506 0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.442 -2.869 0.982 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.320 -1.684 0.344 1.00 0.00 H new ATOM 598 N PRO A 43 7.180 -3.507 -1.565 1.00 0.00 N ATOM 599 CA PRO A 43 7.455 -4.016 -2.912 1.00 0.00 C ATOM 600 C PRO A 43 6.866 -3.125 -4.000 1.00 0.00 C ATOM 601 O PRO A 43 5.647 -3.017 -4.136 1.00 0.00 O ATOM 602 CB PRO A 43 6.775 -5.388 -2.919 1.00 0.00 C ATOM 603 CG PRO A 43 5.697 -5.281 -1.897 1.00 0.00 C ATOM 604 CD PRO A 43 6.223 -4.355 -0.835 1.00 0.00 C ATOM 0 HA PRO A 43 8.524 -4.053 -3.123 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.367 -5.623 -3.902 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.480 -6.181 -2.669 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.780 -4.889 -2.337 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.458 -6.259 -1.479 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.425 -3.765 -0.385 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.707 -4.904 -0.027 1.00 0.00 H new ATOM 612 N SER A 44 7.739 -2.488 -4.774 1.00 0.00 N ATOM 613 CA SER A 44 7.304 -1.603 -5.848 1.00 0.00 C ATOM 614 C SER A 44 6.431 -2.352 -6.850 1.00 0.00 C ATOM 615 O SER A 44 5.319 -1.926 -7.161 1.00 0.00 O ATOM 616 CB SER A 44 8.516 -0.999 -6.562 1.00 0.00 C ATOM 617 OG SER A 44 9.430 -2.008 -6.955 1.00 0.00 O ATOM 0 H SER A 44 8.751 -2.568 -4.677 1.00 0.00 H new ATOM 0 HA SER A 44 6.713 -0.800 -5.407 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.185 -0.442 -7.438 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.015 -0.289 -5.902 1.00 0.00 H new ATOM 0 HG SER A 44 10.195 -1.597 -7.410 1.00 0.00 H new ATOM 623 N SER A 45 6.944 -3.471 -7.351 1.00 0.00 N ATOM 624 CA SER A 45 6.213 -4.279 -8.321 1.00 0.00 C ATOM 625 C SER A 45 6.119 -5.730 -7.858 1.00 0.00 C ATOM 626 O SER A 45 7.061 -6.506 -8.015 1.00 0.00 O ATOM 627 CB SER A 45 6.895 -4.212 -9.689 1.00 0.00 C ATOM 628 OG SER A 45 6.501 -3.050 -10.398 1.00 0.00 O ATOM 0 H SER A 45 7.862 -3.839 -7.102 1.00 0.00 H new ATOM 0 HA SER A 45 5.204 -3.876 -8.406 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.977 -4.214 -9.560 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.642 -5.099 -10.269 1.00 0.00 H new ATOM 0 HG SER A 45 6.952 -3.029 -11.268 1.00 0.00 H new ATOM 634 N GLY A 46 4.974 -6.089 -7.285 1.00 0.00 N ATOM 635 CA GLY A 46 4.777 -7.445 -6.808 1.00 0.00 C ATOM 636 C GLY A 46 3.544 -7.579 -5.936 1.00 0.00 C ATOM 637 O GLY A 46 3.433 -8.560 -5.202 1.00 0.00 O ATOM 0 H GLY A 46 4.180 -5.465 -7.143 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.690 -8.118 -7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.654 -7.759 -6.242 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.302 -0.858 1.097 1.00 0.00 ZN