USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 350 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 37 HIS HD1 : A 37 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -105:sc= 0.0772 (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 41:sc= 0.849 USER MOD Single : A 9 SER OG : rot 27:sc= 0.272 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.47 X(o=-1.5,f=-1.9) USER MOD Single : A 19 SER OG : rot -52:sc= 0.0289 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.884 X(o=-0.88,f=-0.66) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0815 USER MOD Single : A 39 HIS : no HD1:sc= -0.0119 X(o=-0.012,f=-0.4) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.911 -12.993 13.637 1.00 0.00 N ATOM 2 CA GLY A 1 -19.942 -13.048 12.618 1.00 0.00 C ATOM 3 C GLY A 1 -20.775 -11.782 12.568 1.00 0.00 C ATOM 4 O GLY A 1 -20.702 -10.947 13.469 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.986 -12.842 13.187 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.110 -12.209 14.291 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.897 -13.889 14.165 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.479 -13.213 11.645 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.593 -13.901 12.810 1.00 0.00 H new ATOM 8 N SER A 2 -21.567 -11.639 11.510 1.00 0.00 N ATOM 9 CA SER A 2 -22.413 -10.463 11.343 1.00 0.00 C ATOM 10 C SER A 2 -21.567 -9.201 11.198 1.00 0.00 C ATOM 11 O SER A 2 -21.877 -8.162 11.781 1.00 0.00 O ATOM 12 CB SER A 2 -23.364 -10.318 12.533 1.00 0.00 C ATOM 13 OG SER A 2 -24.157 -11.482 12.696 1.00 0.00 O ATOM 0 H SER A 2 -21.640 -12.322 10.756 1.00 0.00 H new ATOM 0 HA SER A 2 -22.999 -10.594 10.433 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.790 -10.135 13.441 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.009 -9.452 12.384 1.00 0.00 H new ATOM 0 HG SER A 2 -24.755 -11.366 13.464 1.00 0.00 H new ATOM 19 N SER A 3 -20.497 -9.301 10.415 1.00 0.00 N ATOM 20 CA SER A 3 -19.603 -8.170 10.196 1.00 0.00 C ATOM 21 C SER A 3 -19.064 -8.173 8.768 1.00 0.00 C ATOM 22 O SER A 3 -18.826 -9.230 8.185 1.00 0.00 O ATOM 23 CB SER A 3 -18.442 -8.209 11.192 1.00 0.00 C ATOM 24 OG SER A 3 -17.719 -9.423 11.084 1.00 0.00 O ATOM 0 H SER A 3 -20.229 -10.153 9.922 1.00 0.00 H new ATOM 0 HA SER A 3 -20.172 -7.253 10.350 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.774 -7.367 11.010 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.825 -8.099 12.207 1.00 0.00 H new ATOM 0 HG SER A 3 -16.981 -9.423 11.729 1.00 0.00 H new ATOM 30 N GLY A 4 -18.873 -6.981 8.212 1.00 0.00 N ATOM 31 CA GLY A 4 -18.364 -6.867 6.858 1.00 0.00 C ATOM 32 C GLY A 4 -16.970 -6.273 6.810 1.00 0.00 C ATOM 33 O GLY A 4 -16.808 -5.068 6.616 1.00 0.00 O ATOM 0 H GLY A 4 -19.062 -6.092 8.675 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.351 -7.853 6.394 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.040 -6.247 6.270 1.00 0.00 H new ATOM 37 N SER A 5 -15.961 -7.119 6.991 1.00 0.00 N ATOM 38 CA SER A 5 -14.574 -6.669 6.973 1.00 0.00 C ATOM 39 C SER A 5 -13.779 -7.400 5.896 1.00 0.00 C ATOM 40 O SER A 5 -13.947 -8.603 5.694 1.00 0.00 O ATOM 41 CB SER A 5 -13.926 -6.892 8.341 1.00 0.00 C ATOM 42 OG SER A 5 -14.425 -5.973 9.297 1.00 0.00 O ATOM 0 H SER A 5 -16.078 -8.119 7.152 1.00 0.00 H new ATOM 0 HA SER A 5 -14.567 -5.603 6.744 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.119 -7.911 8.676 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.845 -6.783 8.257 1.00 0.00 H new ATOM 0 HG SER A 5 -13.997 -6.137 10.163 1.00 0.00 H new ATOM 48 N SER A 6 -12.912 -6.665 5.207 1.00 0.00 N ATOM 49 CA SER A 6 -12.093 -7.242 4.147 1.00 0.00 C ATOM 50 C SER A 6 -10.635 -7.346 4.583 1.00 0.00 C ATOM 51 O SER A 6 -9.859 -6.405 4.424 1.00 0.00 O ATOM 52 CB SER A 6 -12.198 -6.397 2.876 1.00 0.00 C ATOM 53 OG SER A 6 -11.763 -5.069 3.109 1.00 0.00 O ATOM 0 H SER A 6 -12.758 -5.669 5.364 1.00 0.00 H new ATOM 0 HA SER A 6 -12.465 -8.246 3.940 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.597 -6.847 2.086 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.230 -6.389 2.525 1.00 0.00 H new ATOM 0 HG SER A 6 -10.965 -5.081 3.678 1.00 0.00 H new ATOM 59 N GLY A 7 -10.270 -8.499 5.136 1.00 0.00 N ATOM 60 CA GLY A 7 -8.906 -8.706 5.587 1.00 0.00 C ATOM 61 C GLY A 7 -8.506 -7.742 6.686 1.00 0.00 C ATOM 62 O GLY A 7 -8.158 -6.593 6.415 1.00 0.00 O ATOM 0 H GLY A 7 -10.894 -9.293 5.280 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.797 -9.729 5.948 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.226 -8.592 4.743 1.00 0.00 H new ATOM 66 N GLU A 8 -8.558 -8.209 7.929 1.00 0.00 N ATOM 67 CA GLU A 8 -8.200 -7.378 9.073 1.00 0.00 C ATOM 68 C GLU A 8 -6.709 -7.487 9.379 1.00 0.00 C ATOM 69 O GLU A 8 -6.145 -8.580 9.388 1.00 0.00 O ATOM 70 CB GLU A 8 -9.016 -7.784 10.302 1.00 0.00 C ATOM 71 CG GLU A 8 -8.532 -9.067 10.956 1.00 0.00 C ATOM 72 CD GLU A 8 -8.817 -10.295 10.113 1.00 0.00 C ATOM 73 OE1 GLU A 8 -9.838 -10.297 9.395 1.00 0.00 O ATOM 74 OE2 GLU A 8 -8.019 -11.254 10.172 1.00 0.00 O ATOM 0 H GLU A 8 -8.844 -9.158 8.170 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.427 -6.342 8.822 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.981 -6.977 11.034 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.059 -7.905 10.011 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.459 -8.996 11.137 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.012 -9.179 11.928 1.00 0.00 H new ATOM 81 N SER A 9 -6.078 -6.344 9.629 1.00 0.00 N ATOM 82 CA SER A 9 -4.652 -6.309 9.932 1.00 0.00 C ATOM 83 C SER A 9 -4.312 -5.111 10.813 1.00 0.00 C ATOM 84 O SER A 9 -4.498 -3.960 10.415 1.00 0.00 O ATOM 85 CB SER A 9 -3.836 -6.254 8.639 1.00 0.00 C ATOM 86 OG SER A 9 -3.598 -7.554 8.129 1.00 0.00 O ATOM 0 H SER A 9 -6.532 -5.430 9.628 1.00 0.00 H new ATOM 0 HA SER A 9 -4.399 -7.220 10.475 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.367 -5.660 7.895 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.886 -5.754 8.826 1.00 0.00 H new ATOM 0 HG SER A 9 -4.316 -8.155 8.418 1.00 0.00 H new ATOM 92 N LEU A 10 -3.814 -5.389 12.012 1.00 0.00 N ATOM 93 CA LEU A 10 -3.448 -4.335 12.952 1.00 0.00 C ATOM 94 C LEU A 10 -2.024 -4.531 13.463 1.00 0.00 C ATOM 95 O LEU A 10 -1.601 -5.655 13.737 1.00 0.00 O ATOM 96 CB LEU A 10 -4.425 -4.311 14.128 1.00 0.00 C ATOM 97 CG LEU A 10 -5.909 -4.242 13.766 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.757 -4.853 14.871 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.328 -2.803 13.504 1.00 0.00 C ATOM 0 H LEU A 10 -3.654 -6.336 12.357 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.498 -3.381 12.427 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.260 -5.204 14.730 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.185 -3.454 14.757 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.068 -4.817 12.854 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.810 -4.795 14.596 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.475 -5.897 15.011 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.594 -4.306 15.799 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.387 -2.773 13.248 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.154 -2.205 14.398 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.743 -2.399 12.678 1.00 0.00 H new ATOM 111 N CYS A 11 -1.290 -3.431 13.591 1.00 0.00 N ATOM 112 CA CYS A 11 0.086 -3.481 14.071 1.00 0.00 C ATOM 113 C CYS A 11 0.225 -4.471 15.223 1.00 0.00 C ATOM 114 O CYS A 11 -0.578 -4.492 16.156 1.00 0.00 O ATOM 115 CB CYS A 11 0.542 -2.091 14.520 1.00 0.00 C ATOM 116 SG CYS A 11 2.348 -1.854 14.486 1.00 0.00 S ATOM 0 H CYS A 11 -1.625 -2.494 13.369 1.00 0.00 H new ATOM 0 HA CYS A 11 0.719 -3.816 13.249 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.076 -1.343 13.879 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.182 -1.912 15.533 1.00 0.00 H new ATOM 121 N PRO A 12 1.268 -5.312 15.159 1.00 0.00 N ATOM 122 CA PRO A 12 1.537 -6.320 16.189 1.00 0.00 C ATOM 123 C PRO A 12 1.995 -5.697 17.503 1.00 0.00 C ATOM 124 O PRO A 12 2.214 -6.400 18.490 1.00 0.00 O ATOM 125 CB PRO A 12 2.660 -7.161 15.577 1.00 0.00 C ATOM 126 CG PRO A 12 3.339 -6.246 14.617 1.00 0.00 C ATOM 127 CD PRO A 12 2.265 -5.343 14.076 1.00 0.00 C ATOM 0 HA PRO A 12 0.645 -6.893 16.441 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.351 -7.516 16.342 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.264 -8.042 15.072 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.120 -5.670 15.113 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.818 -6.807 13.815 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.650 -4.347 13.856 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.841 -5.733 13.150 1.00 0.00 H new ATOM 135 N GLN A 13 2.135 -4.375 17.510 1.00 0.00 N ATOM 136 CA GLN A 13 2.567 -3.659 18.704 1.00 0.00 C ATOM 137 C GLN A 13 1.606 -2.522 19.035 1.00 0.00 C ATOM 138 O GLN A 13 1.126 -2.410 20.163 1.00 0.00 O ATOM 139 CB GLN A 13 3.981 -3.107 18.511 1.00 0.00 C ATOM 140 CG GLN A 13 5.071 -4.152 18.687 1.00 0.00 C ATOM 141 CD GLN A 13 6.377 -3.555 19.175 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.316 -3.372 18.400 1.00 0.00 O ATOM 143 NE2 GLN A 13 6.443 -3.248 20.465 1.00 0.00 N ATOM 0 H GLN A 13 1.955 -3.779 16.702 1.00 0.00 H new ATOM 0 HA GLN A 13 2.570 -4.362 19.537 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.061 -2.675 17.513 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.147 -2.298 19.222 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.734 -4.908 19.396 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.240 -4.659 17.737 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.640 -3.417 21.071 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.297 -2.843 20.850 1.00 0.00 H new ATOM 152 N HIS A 14 1.328 -1.681 18.043 1.00 0.00 N ATOM 153 CA HIS A 14 0.423 -0.553 18.229 1.00 0.00 C ATOM 154 C HIS A 14 -1.032 -1.003 18.139 1.00 0.00 C ATOM 155 O HIS A 14 -1.935 -0.316 18.618 1.00 0.00 O ATOM 156 CB HIS A 14 0.700 0.528 17.183 1.00 0.00 C ATOM 157 CG HIS A 14 2.055 1.153 17.312 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.059 0.971 16.385 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.569 1.963 18.266 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.133 1.641 16.764 1.00 0.00 C ATOM 161 NE2 HIS A 14 3.861 2.252 17.903 1.00 0.00 N ATOM 0 H HIS A 14 1.716 -1.760 17.103 1.00 0.00 H new ATOM 0 HA HIS A 14 0.596 -0.140 19.223 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.603 0.093 16.188 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.059 1.306 17.266 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.058 2.317 19.149 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.073 1.682 16.233 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.506 2.843 18.428 1.00 0.00 H new ATOM 169 N HIS A 15 -1.252 -2.160 17.524 1.00 0.00 N ATOM 170 CA HIS A 15 -2.598 -2.701 17.371 1.00 0.00 C ATOM 171 C HIS A 15 -3.496 -1.721 16.623 1.00 0.00 C ATOM 172 O HIS A 15 -4.692 -1.627 16.899 1.00 0.00 O ATOM 173 CB HIS A 15 -3.199 -3.021 18.740 1.00 0.00 C ATOM 174 CG HIS A 15 -2.183 -3.433 19.760 1.00 0.00 C ATOM 175 ND1 HIS A 15 -2.035 -2.798 20.975 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.261 -4.424 19.741 1.00 0.00 C ATOM 177 CE1 HIS A 15 -1.066 -3.379 21.658 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.580 -4.369 20.932 1.00 0.00 N ATOM 0 H HIS A 15 -0.516 -2.741 17.123 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.530 -3.620 16.788 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.734 -2.145 19.106 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.933 -3.819 18.628 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.092 -5.127 18.939 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.728 -3.093 22.643 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.178 -4.992 21.211 1.00 0.00 H new ATOM 186 N GLU A 16 -2.912 -0.994 15.677 1.00 0.00 N ATOM 187 CA GLU A 16 -3.660 -0.020 14.891 1.00 0.00 C ATOM 188 C GLU A 16 -3.822 -0.492 13.449 1.00 0.00 C ATOM 189 O GLU A 16 -3.038 -1.306 12.960 1.00 0.00 O ATOM 190 CB GLU A 16 -2.957 1.339 14.918 1.00 0.00 C ATOM 191 CG GLU A 16 -3.193 2.121 16.200 1.00 0.00 C ATOM 192 CD GLU A 16 -4.558 2.779 16.239 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.045 3.202 15.169 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.140 2.871 17.340 1.00 0.00 O ATOM 0 H GLU A 16 -1.923 -1.061 15.436 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.650 0.082 15.335 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.886 1.187 14.787 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.301 1.933 14.071 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.092 1.451 17.054 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.422 2.885 16.302 1.00 0.00 H new ATOM 201 N ALA A 17 -4.844 0.023 12.775 1.00 0.00 N ATOM 202 CA ALA A 17 -5.108 -0.345 11.389 1.00 0.00 C ATOM 203 C ALA A 17 -3.916 -0.016 10.497 1.00 0.00 C ATOM 204 O ALA A 17 -3.411 1.108 10.507 1.00 0.00 O ATOM 205 CB ALA A 17 -6.358 0.362 10.885 1.00 0.00 C ATOM 0 H ALA A 17 -5.503 0.696 13.166 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.271 -1.422 11.349 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.544 0.078 9.849 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.211 0.074 11.499 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.215 1.441 10.946 1.00 0.00 H new ATOM 211 N LEU A 18 -3.470 -1.002 9.727 1.00 0.00 N ATOM 212 CA LEU A 18 -2.336 -0.817 8.828 1.00 0.00 C ATOM 213 C LEU A 18 -2.781 -0.189 7.511 1.00 0.00 C ATOM 214 O LEU A 18 -3.018 -0.890 6.527 1.00 0.00 O ATOM 215 CB LEU A 18 -1.648 -2.157 8.561 1.00 0.00 C ATOM 216 CG LEU A 18 -1.202 -2.940 9.796 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.585 -4.270 9.391 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.217 -2.123 10.620 1.00 0.00 C ATOM 0 H LEU A 18 -3.876 -1.938 9.707 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.629 -0.142 9.310 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.329 -2.784 7.984 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.774 -1.976 7.935 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.080 -3.141 10.410 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.274 -4.813 10.283 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.320 -4.861 8.845 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.282 -4.090 8.755 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.089 -2.697 11.495 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.659 -1.890 10.014 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.693 -1.197 10.942 1.00 0.00 H new ATOM 230 N SER A 19 -2.890 1.135 7.500 1.00 0.00 N ATOM 231 CA SER A 19 -3.307 1.858 6.304 1.00 0.00 C ATOM 232 C SER A 19 -2.097 2.319 5.497 1.00 0.00 C ATOM 233 O SER A 19 -2.192 3.242 4.687 1.00 0.00 O ATOM 234 CB SER A 19 -4.170 3.062 6.685 1.00 0.00 C ATOM 235 OG SER A 19 -5.011 3.448 5.612 1.00 0.00 O ATOM 0 H SER A 19 -2.695 1.729 8.306 1.00 0.00 H new ATOM 0 HA SER A 19 -3.895 1.179 5.686 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.777 2.817 7.557 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.529 3.897 6.968 1.00 0.00 H new ATOM 0 HG SER A 19 -4.474 3.563 4.800 1.00 0.00 H new ATOM 241 N LEU A 20 -0.961 1.670 5.725 1.00 0.00 N ATOM 242 CA LEU A 20 0.270 2.012 5.020 1.00 0.00 C ATOM 243 C LEU A 20 1.132 0.774 4.797 1.00 0.00 C ATOM 244 O LEU A 20 0.975 -0.236 5.483 1.00 0.00 O ATOM 245 CB LEU A 20 1.057 3.061 5.807 1.00 0.00 C ATOM 246 CG LEU A 20 0.450 4.463 5.852 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.167 5.324 6.880 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.507 5.113 4.477 1.00 0.00 C ATOM 0 H LEU A 20 -0.866 0.904 6.392 1.00 0.00 H new ATOM 0 HA LEU A 20 0.000 2.424 4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.175 2.705 6.831 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.056 3.133 5.378 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.595 4.375 6.148 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.720 6.318 6.897 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.074 4.867 7.865 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.221 5.404 6.615 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.071 6.111 4.528 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.545 5.187 4.152 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.054 4.508 3.765 1.00 0.00 H new ATOM 260 N PHE A 21 2.044 0.860 3.834 1.00 0.00 N ATOM 261 CA PHE A 21 2.933 -0.253 3.521 1.00 0.00 C ATOM 262 C PHE A 21 4.312 0.252 3.107 1.00 0.00 C ATOM 263 O PHE A 21 4.452 0.963 2.112 1.00 0.00 O ATOM 264 CB PHE A 21 2.335 -1.112 2.405 1.00 0.00 C ATOM 265 CG PHE A 21 3.298 -2.117 1.841 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.616 -3.265 2.550 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.886 -1.915 0.603 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.501 -4.193 2.034 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.772 -2.839 0.082 1.00 0.00 C ATOM 270 CZ PHE A 21 5.081 -3.978 0.799 1.00 0.00 C ATOM 0 H PHE A 21 2.187 1.689 3.257 1.00 0.00 H new ATOM 0 HA PHE A 21 3.043 -0.861 4.419 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.460 -1.635 2.790 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.990 -0.461 1.602 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.167 -3.436 3.517 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.649 -1.025 0.038 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.739 -5.085 2.595 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.222 -2.670 -0.885 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.775 -4.700 0.395 1.00 0.00 H new ATOM 280 N CYS A 22 5.328 -0.120 3.879 1.00 0.00 N ATOM 281 CA CYS A 22 6.696 0.294 3.595 1.00 0.00 C ATOM 282 C CYS A 22 7.306 -0.564 2.490 1.00 0.00 C ATOM 283 O CYS A 22 7.394 -1.786 2.616 1.00 0.00 O ATOM 284 CB CYS A 22 7.552 0.201 4.860 1.00 0.00 C ATOM 285 SG CYS A 22 9.236 0.871 4.669 1.00 0.00 S ATOM 0 H CYS A 22 5.229 -0.708 4.707 1.00 0.00 H new ATOM 0 HA CYS A 22 6.673 1.329 3.255 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.049 0.735 5.666 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.620 -0.844 5.164 1.00 0.00 H new ATOM 290 N TYR A 23 7.726 0.084 1.410 1.00 0.00 N ATOM 291 CA TYR A 23 8.326 -0.619 0.282 1.00 0.00 C ATOM 292 C TYR A 23 9.665 -1.237 0.675 1.00 0.00 C ATOM 293 O TYR A 23 9.863 -2.445 0.553 1.00 0.00 O ATOM 294 CB TYR A 23 8.519 0.336 -0.897 1.00 0.00 C ATOM 295 CG TYR A 23 7.353 0.353 -1.859 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.179 -0.664 -2.790 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.425 1.387 -1.839 1.00 0.00 C ATOM 298 CE1 TYR A 23 6.115 -0.652 -3.671 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.357 1.406 -2.715 1.00 0.00 C ATOM 300 CZ TYR A 23 5.207 0.385 -3.630 1.00 0.00 C ATOM 301 OH TYR A 23 4.146 0.401 -4.505 1.00 0.00 O ATOM 0 H TYR A 23 7.662 1.095 1.291 1.00 0.00 H new ATOM 0 HA TYR A 23 7.650 -1.420 -0.015 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.679 1.344 -0.515 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.422 0.054 -1.438 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.888 -1.478 -2.825 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.541 2.190 -1.126 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.995 -1.451 -4.388 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.643 2.216 -2.684 1.00 0.00 H new ATOM 0 HH TYR A 23 3.601 1.199 -4.343 1.00 0.00 H new ATOM 311 N GLU A 24 10.581 -0.397 1.148 1.00 0.00 N ATOM 312 CA GLU A 24 11.901 -0.860 1.559 1.00 0.00 C ATOM 313 C GLU A 24 11.793 -2.106 2.432 1.00 0.00 C ATOM 314 O GLU A 24 12.327 -3.163 2.094 1.00 0.00 O ATOM 315 CB GLU A 24 12.640 0.245 2.316 1.00 0.00 C ATOM 316 CG GLU A 24 14.149 0.068 2.332 1.00 0.00 C ATOM 317 CD GLU A 24 14.614 -0.877 3.424 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.275 -0.634 4.601 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.316 -1.858 3.102 1.00 0.00 O ATOM 0 H GLU A 24 10.433 0.606 1.256 1.00 0.00 H new ATOM 0 HA GLU A 24 12.465 -1.115 0.661 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.400 1.207 1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.276 0.277 3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.477 -0.312 1.364 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.624 1.039 2.471 1.00 0.00 H new ATOM 326 N ASP A 25 11.099 -1.974 3.557 1.00 0.00 N ATOM 327 CA ASP A 25 10.920 -3.089 4.480 1.00 0.00 C ATOM 328 C ASP A 25 9.993 -4.144 3.885 1.00 0.00 C ATOM 329 O ASP A 25 9.850 -5.237 4.431 1.00 0.00 O ATOM 330 CB ASP A 25 10.357 -2.591 5.812 1.00 0.00 C ATOM 331 CG ASP A 25 11.355 -1.751 6.585 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.220 -2.338 7.269 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.272 -0.508 6.506 1.00 0.00 O ATOM 0 H ASP A 25 10.651 -1.106 3.852 1.00 0.00 H new ATOM 0 HA ASP A 25 11.895 -3.544 4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.458 -2.003 5.626 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.059 -3.446 6.419 1.00 0.00 H new ATOM 338 N GLN A 26 9.365 -3.807 2.763 1.00 0.00 N ATOM 339 CA GLN A 26 8.450 -4.725 2.095 1.00 0.00 C ATOM 340 C GLN A 26 7.440 -5.301 3.081 1.00 0.00 C ATOM 341 O GLN A 26 6.947 -6.414 2.900 1.00 0.00 O ATOM 342 CB GLN A 26 9.230 -5.859 1.425 1.00 0.00 C ATOM 343 CG GLN A 26 9.818 -5.479 0.076 1.00 0.00 C ATOM 344 CD GLN A 26 8.769 -4.974 -0.896 1.00 0.00 C ATOM 345 OE1 GLN A 26 7.741 -5.617 -1.108 1.00 0.00 O ATOM 346 NE2 GLN A 26 9.025 -3.816 -1.493 1.00 0.00 N ATOM 0 H GLN A 26 9.473 -2.906 2.298 1.00 0.00 H new ATOM 0 HA GLN A 26 7.908 -4.166 1.332 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.036 -6.175 2.087 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.569 -6.716 1.295 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.577 -4.709 0.218 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.320 -6.346 -0.355 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.890 -3.317 -1.287 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.356 -3.426 -2.157 1.00 0.00 H new ATOM 355 N GLU A 27 7.136 -4.535 4.125 1.00 0.00 N ATOM 356 CA GLU A 27 6.185 -4.971 5.140 1.00 0.00 C ATOM 357 C GLU A 27 5.099 -3.921 5.354 1.00 0.00 C ATOM 358 O GLU A 27 5.268 -2.755 4.998 1.00 0.00 O ATOM 359 CB GLU A 27 6.907 -5.250 6.461 1.00 0.00 C ATOM 360 CG GLU A 27 7.303 -3.992 7.215 1.00 0.00 C ATOM 361 CD GLU A 27 8.228 -4.279 8.382 1.00 0.00 C ATOM 362 OE1 GLU A 27 7.918 -5.194 9.173 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.261 -3.588 8.505 1.00 0.00 O ATOM 0 H GLU A 27 7.534 -3.611 4.289 1.00 0.00 H new ATOM 0 HA GLU A 27 5.715 -5.890 4.790 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.262 -5.857 7.097 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.801 -5.839 6.259 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.793 -3.301 6.529 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.405 -3.495 7.582 1.00 0.00 H new ATOM 370 N ALA A 28 3.982 -4.344 5.938 1.00 0.00 N ATOM 371 CA ALA A 28 2.868 -3.441 6.201 1.00 0.00 C ATOM 372 C ALA A 28 2.948 -2.867 7.611 1.00 0.00 C ATOM 373 O ALA A 28 2.988 -3.609 8.593 1.00 0.00 O ATOM 374 CB ALA A 28 1.544 -4.163 5.996 1.00 0.00 C ATOM 0 H ALA A 28 3.825 -5.306 6.238 1.00 0.00 H new ATOM 0 HA ALA A 28 2.930 -2.612 5.496 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.721 -3.477 6.196 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.479 -4.518 4.968 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.483 -5.011 6.678 1.00 0.00 H new ATOM 380 N VAL A 29 2.970 -1.542 7.706 1.00 0.00 N ATOM 381 CA VAL A 29 3.044 -0.868 8.997 1.00 0.00 C ATOM 382 C VAL A 29 1.808 -0.011 9.241 1.00 0.00 C ATOM 383 O VAL A 29 0.929 0.090 8.384 1.00 0.00 O ATOM 384 CB VAL A 29 4.299 0.020 9.095 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.560 -0.828 9.028 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.294 1.071 7.995 1.00 0.00 C ATOM 0 H VAL A 29 2.938 -0.913 6.904 1.00 0.00 H new ATOM 0 HA VAL A 29 3.098 -1.646 9.758 1.00 0.00 H new ATOM 0 HB VAL A 29 4.286 0.533 10.057 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.436 -0.183 9.099 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.565 -1.539 9.854 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.584 -1.370 8.083 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.187 1.690 8.079 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.283 0.579 7.022 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.408 1.698 8.095 1.00 0.00 H new ATOM 396 N CYS A 30 1.745 0.607 10.416 1.00 0.00 N ATOM 397 CA CYS A 30 0.617 1.456 10.775 1.00 0.00 C ATOM 398 C CYS A 30 1.005 2.931 10.715 1.00 0.00 C ATOM 399 O CYS A 30 2.154 3.271 10.429 1.00 0.00 O ATOM 400 CB CYS A 30 0.114 1.107 12.178 1.00 0.00 C ATOM 401 SG CYS A 30 1.153 1.761 13.524 1.00 0.00 S ATOM 0 H CYS A 30 2.464 0.535 11.136 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.182 1.278 10.055 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.899 1.492 12.295 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.056 0.023 12.272 1.00 0.00 H new ATOM 406 N LEU A 31 0.040 3.802 10.987 1.00 0.00 N ATOM 407 CA LEU A 31 0.279 5.241 10.964 1.00 0.00 C ATOM 408 C LEU A 31 1.501 5.603 11.803 1.00 0.00 C ATOM 409 O LEU A 31 2.540 5.992 11.268 1.00 0.00 O ATOM 410 CB LEU A 31 -0.949 5.991 11.481 1.00 0.00 C ATOM 411 CG LEU A 31 -2.300 5.522 10.939 1.00 0.00 C ATOM 412 CD1 LEU A 31 -3.431 6.341 11.541 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.324 5.611 9.420 1.00 0.00 C ATOM 0 H LEU A 31 -0.916 3.537 11.226 1.00 0.00 H new ATOM 0 HA LEU A 31 0.469 5.536 9.932 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.968 5.910 12.568 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.831 7.048 11.242 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.443 4.480 11.225 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.384 5.993 11.143 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.426 6.226 12.625 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.294 7.392 11.287 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.293 5.273 9.051 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.159 6.644 9.113 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.538 4.979 9.006 1.00 0.00 H new ATOM 425 N ILE A 32 1.369 5.470 13.118 1.00 0.00 N ATOM 426 CA ILE A 32 2.463 5.780 14.030 1.00 0.00 C ATOM 427 C ILE A 32 3.790 5.250 13.497 1.00 0.00 C ATOM 428 O ILE A 32 4.731 6.013 13.274 1.00 0.00 O ATOM 429 CB ILE A 32 2.213 5.189 15.430 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.915 5.745 16.018 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.388 5.490 16.349 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.276 4.834 17.043 1.00 0.00 C ATOM 0 H ILE A 32 0.516 5.150 13.576 1.00 0.00 H new ATOM 0 HA ILE A 32 2.512 6.866 14.106 1.00 0.00 H new ATOM 0 HB ILE A 32 2.115 4.107 15.339 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.120 6.711 16.480 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.206 5.922 15.209 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.197 5.066 17.335 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.296 5.051 15.935 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.514 6.569 16.436 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.640 5.292 17.417 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.040 3.876 16.581 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.967 4.677 17.871 1.00 0.00 H new ATOM 444 N CYS A 33 3.858 3.939 13.291 1.00 0.00 N ATOM 445 CA CYS A 33 5.069 3.306 12.782 1.00 0.00 C ATOM 446 C CYS A 33 5.700 4.149 11.678 1.00 0.00 C ATOM 447 O CYS A 33 6.828 4.623 11.813 1.00 0.00 O ATOM 448 CB CYS A 33 4.753 1.906 12.253 1.00 0.00 C ATOM 449 SG CYS A 33 4.732 0.613 13.536 1.00 0.00 S ATOM 0 H CYS A 33 3.088 3.294 13.469 1.00 0.00 H new ATOM 0 HA CYS A 33 5.780 3.225 13.604 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.782 1.927 11.758 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.491 1.640 11.496 1.00 0.00 H new ATOM 454 N ALA A 34 4.965 4.331 10.586 1.00 0.00 N ATOM 455 CA ALA A 34 5.451 5.118 9.460 1.00 0.00 C ATOM 456 C ALA A 34 6.286 6.302 9.937 1.00 0.00 C ATOM 457 O ALA A 34 7.380 6.547 9.428 1.00 0.00 O ATOM 458 CB ALA A 34 4.285 5.601 8.611 1.00 0.00 C ATOM 0 H ALA A 34 4.030 3.944 10.457 1.00 0.00 H new ATOM 0 HA ALA A 34 6.090 4.478 8.851 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.663 6.188 7.774 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.731 4.742 8.232 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.624 6.220 9.218 1.00 0.00 H new ATOM 464 N ILE A 35 5.764 7.032 10.917 1.00 0.00 N ATOM 465 CA ILE A 35 6.462 8.189 11.462 1.00 0.00 C ATOM 466 C ILE A 35 7.972 7.973 11.457 1.00 0.00 C ATOM 467 O ILE A 35 8.730 8.830 11.004 1.00 0.00 O ATOM 468 CB ILE A 35 6.004 8.497 12.900 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.501 8.784 12.929 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.785 9.675 13.464 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.108 10.022 12.154 1.00 0.00 C ATOM 0 H ILE A 35 4.860 6.842 11.350 1.00 0.00 H new ATOM 0 HA ILE A 35 6.216 9.036 10.822 1.00 0.00 H new ATOM 0 HB ILE A 35 6.200 7.625 13.523 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.967 7.925 12.522 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.181 8.896 13.965 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.450 9.880 14.481 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.848 9.435 13.474 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.617 10.554 12.842 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.029 10.164 12.218 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.614 10.891 12.575 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.397 9.905 11.110 1.00 0.00 H new ATOM 483 N SER A 36 8.401 6.821 11.962 1.00 0.00 N ATOM 484 CA SER A 36 9.820 6.492 12.018 1.00 0.00 C ATOM 485 C SER A 36 10.363 6.190 10.624 1.00 0.00 C ATOM 486 O SER A 36 11.364 6.765 10.197 1.00 0.00 O ATOM 487 CB SER A 36 10.052 5.293 12.939 1.00 0.00 C ATOM 488 OG SER A 36 10.121 5.698 14.296 1.00 0.00 O ATOM 0 H SER A 36 7.786 6.100 12.338 1.00 0.00 H new ATOM 0 HA SER A 36 10.352 7.355 12.417 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.245 4.571 12.812 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.977 4.789 12.659 1.00 0.00 H new ATOM 0 HG SER A 36 10.268 4.913 14.864 1.00 0.00 H new ATOM 494 N HIS A 37 9.694 5.283 9.920 1.00 0.00 N ATOM 495 CA HIS A 37 10.108 4.903 8.574 1.00 0.00 C ATOM 496 C HIS A 37 10.269 6.134 7.687 1.00 0.00 C ATOM 497 O HIS A 37 11.363 6.426 7.203 1.00 0.00 O ATOM 498 CB HIS A 37 9.090 3.945 7.955 1.00 0.00 C ATOM 499 CG HIS A 37 8.981 2.638 8.679 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.649 1.499 8.281 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.277 2.293 9.782 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.360 0.510 9.107 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.530 0.965 10.028 1.00 0.00 N ATOM 0 H HIS A 37 8.863 4.798 10.259 1.00 0.00 H new ATOM 0 HA HIS A 37 11.072 4.400 8.646 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.112 4.426 7.941 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.366 3.755 6.918 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.636 2.941 10.361 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.738 -0.499 9.041 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.140 0.419 10.797 1.00 0.00 H new ATOM 511 N THR A 38 9.171 6.855 7.478 1.00 0.00 N ATOM 512 CA THR A 38 9.190 8.053 6.649 1.00 0.00 C ATOM 513 C THR A 38 10.371 8.949 7.004 1.00 0.00 C ATOM 514 O THR A 38 11.007 9.532 6.125 1.00 0.00 O ATOM 515 CB THR A 38 7.886 8.859 6.796 1.00 0.00 C ATOM 516 OG1 THR A 38 6.796 7.978 7.092 1.00 0.00 O ATOM 517 CG2 THR A 38 7.584 9.638 5.525 1.00 0.00 C ATOM 0 H THR A 38 8.258 6.629 7.872 1.00 0.00 H new ATOM 0 HA THR A 38 9.288 7.720 5.616 1.00 0.00 H new ATOM 0 HB THR A 38 8.013 9.567 7.615 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.971 8.498 7.186 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.658 10.199 5.653 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.402 10.329 5.319 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.475 8.945 4.691 1.00 0.00 H new ATOM 525 N HIS A 39 10.660 9.054 8.297 1.00 0.00 N ATOM 526 CA HIS A 39 11.767 9.879 8.768 1.00 0.00 C ATOM 527 C HIS A 39 13.099 9.355 8.239 1.00 0.00 C ATOM 528 O HIS A 39 14.031 10.125 8.005 1.00 0.00 O ATOM 529 CB HIS A 39 11.790 9.913 10.297 1.00 0.00 C ATOM 530 CG HIS A 39 12.992 10.606 10.862 1.00 0.00 C ATOM 531 ND1 HIS A 39 14.166 9.949 11.165 1.00 0.00 N ATOM 532 CD2 HIS A 39 13.198 11.906 11.177 1.00 0.00 C ATOM 533 CE1 HIS A 39 15.041 10.815 11.644 1.00 0.00 C ATOM 534 NE2 HIS A 39 14.479 12.010 11.662 1.00 0.00 N ATOM 0 H HIS A 39 10.143 8.579 9.037 1.00 0.00 H new ATOM 0 HA HIS A 39 11.620 10.891 8.391 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.890 10.414 10.655 1.00 0.00 H new ATOM 0 HB3 HIS A 39 11.758 8.891 10.676 1.00 0.00 H new ATOM 0 HD2 HIS A 39 12.487 12.712 11.067 1.00 0.00 H new ATOM 0 HE1 HIS A 39 16.046 10.585 11.966 1.00 0.00 H new ATOM 0 HE2 HIS A 39 14.924 12.870 11.984 1.00 0.00 H new ATOM 542 N ARG A 40 13.181 8.042 8.054 1.00 0.00 N ATOM 543 CA ARG A 40 14.399 7.415 7.555 1.00 0.00 C ATOM 544 C ARG A 40 14.421 7.408 6.029 1.00 0.00 C ATOM 545 O ARG A 40 15.265 6.757 5.414 1.00 0.00 O ATOM 546 CB ARG A 40 14.516 5.985 8.084 1.00 0.00 C ATOM 547 CG ARG A 40 15.129 5.897 9.472 1.00 0.00 C ATOM 548 CD ARG A 40 16.610 6.242 9.451 1.00 0.00 C ATOM 549 NE ARG A 40 17.441 5.067 9.201 1.00 0.00 N ATOM 550 CZ ARG A 40 18.746 5.025 9.446 1.00 0.00 C ATOM 551 NH1 ARG A 40 19.365 6.086 9.947 1.00 0.00 N ATOM 552 NH2 ARG A 40 19.435 3.920 9.192 1.00 0.00 N ATOM 0 H ARG A 40 12.418 7.391 8.242 1.00 0.00 H new ATOM 0 HA ARG A 40 15.249 7.997 7.911 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.525 5.532 8.105 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.120 5.399 7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.606 6.576 10.145 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.995 4.890 9.867 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.797 6.989 8.680 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.892 6.689 10.404 1.00 0.00 H new ATOM 0 HE ARG A 40 16.995 4.234 8.818 1.00 0.00 H new ATOM 0 HH11 ARG A 40 18.839 6.937 10.145 1.00 0.00 H new ATOM 0 HH12 ARG A 40 20.367 6.051 10.134 1.00 0.00 H new ATOM 0 HH21 ARG A 40 18.963 3.101 8.808 1.00 0.00 H new ATOM 0 HH22 ARG A 40 20.437 3.889 9.381 1.00 0.00 H new ATOM 566 N ALA A 41 13.487 8.136 5.426 1.00 0.00 N ATOM 567 CA ALA A 41 13.400 8.214 3.973 1.00 0.00 C ATOM 568 C ALA A 41 12.893 6.903 3.382 1.00 0.00 C ATOM 569 O ALA A 41 13.331 6.484 2.310 1.00 0.00 O ATOM 570 CB ALA A 41 14.754 8.574 3.382 1.00 0.00 C ATOM 0 H ALA A 41 12.780 8.680 5.921 1.00 0.00 H new ATOM 0 HA ALA A 41 12.686 8.997 3.718 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.674 8.629 2.296 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.076 9.540 3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.484 7.812 3.654 1.00 0.00 H new ATOM 576 N HIS A 42 11.970 6.258 4.088 1.00 0.00 N ATOM 577 CA HIS A 42 11.404 4.993 3.632 1.00 0.00 C ATOM 578 C HIS A 42 10.154 5.229 2.790 1.00 0.00 C ATOM 579 O HIS A 42 9.226 5.919 3.216 1.00 0.00 O ATOM 580 CB HIS A 42 11.068 4.101 4.827 1.00 0.00 C ATOM 581 CG HIS A 42 12.196 3.209 5.245 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.053 2.199 6.173 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.491 3.178 4.854 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.212 1.587 6.336 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.102 2.161 5.547 1.00 0.00 N ATOM 0 H HIS A 42 11.598 6.590 4.978 1.00 0.00 H new ATOM 0 HA HIS A 42 12.148 4.492 3.012 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.782 4.730 5.670 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.203 3.486 4.579 1.00 0.00 H new ATOM 0 HD2 HIS A 42 13.958 3.831 4.132 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.400 0.758 7.002 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.083 1.893 5.465 1.00 0.00 H new ATOM 593 N THR A 43 10.135 4.653 1.592 1.00 0.00 N ATOM 594 CA THR A 43 9.000 4.802 0.690 1.00 0.00 C ATOM 595 C THR A 43 7.774 4.070 1.224 1.00 0.00 C ATOM 596 O THR A 43 7.691 2.844 1.153 1.00 0.00 O ATOM 597 CB THR A 43 9.328 4.271 -0.718 1.00 0.00 C ATOM 598 OG1 THR A 43 10.549 4.854 -1.189 1.00 0.00 O ATOM 599 CG2 THR A 43 8.202 4.585 -1.691 1.00 0.00 C ATOM 0 H THR A 43 10.893 4.079 1.224 1.00 0.00 H new ATOM 0 HA THR A 43 8.784 5.869 0.627 1.00 0.00 H new ATOM 0 HB THR A 43 9.442 3.189 -0.657 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.752 4.510 -2.084 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.457 4.200 -2.679 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.281 4.116 -1.345 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.060 5.664 -1.748 1.00 0.00 H new ATOM 607 N VAL A 44 6.823 4.830 1.757 1.00 0.00 N ATOM 608 CA VAL A 44 5.599 4.253 2.301 1.00 0.00 C ATOM 609 C VAL A 44 4.370 4.786 1.574 1.00 0.00 C ATOM 610 O VAL A 44 4.267 5.982 1.299 1.00 0.00 O ATOM 611 CB VAL A 44 5.460 4.549 3.806 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.149 3.993 4.341 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.643 3.978 4.573 1.00 0.00 C ATOM 0 H VAL A 44 6.876 5.846 1.824 1.00 0.00 H new ATOM 0 HA VAL A 44 5.665 3.175 2.155 1.00 0.00 H new ATOM 0 HB VAL A 44 5.453 5.630 3.946 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.069 4.212 5.406 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.315 4.454 3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.123 2.914 4.189 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.528 4.197 5.635 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.684 2.899 4.427 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.566 4.429 4.208 1.00 0.00 H new ATOM 623 N VAL A 45 3.437 3.891 1.265 1.00 0.00 N ATOM 624 CA VAL A 45 2.212 4.270 0.571 1.00 0.00 C ATOM 625 C VAL A 45 1.003 3.548 1.154 1.00 0.00 C ATOM 626 O VAL A 45 1.098 2.422 1.643 1.00 0.00 O ATOM 627 CB VAL A 45 2.303 3.963 -0.935 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.535 4.618 -1.541 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.318 2.460 -1.172 1.00 0.00 C ATOM 0 H VAL A 45 3.506 2.897 1.485 1.00 0.00 H new ATOM 0 HA VAL A 45 2.090 5.344 0.709 1.00 0.00 H new ATOM 0 HB VAL A 45 1.422 4.377 -1.426 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.582 4.390 -2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.478 5.698 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.429 4.237 -1.048 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.383 2.261 -2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.179 2.021 -0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.403 2.020 -0.776 1.00 0.00 H new ATOM 639 N PRO A 46 -0.163 4.209 1.103 1.00 0.00 N ATOM 640 CA PRO A 46 -1.414 3.648 1.621 1.00 0.00 C ATOM 641 C PRO A 46 -1.923 2.487 0.774 1.00 0.00 C ATOM 642 O PRO A 46 -1.798 2.497 -0.451 1.00 0.00 O ATOM 643 CB PRO A 46 -2.387 4.828 1.551 1.00 0.00 C ATOM 644 CG PRO A 46 -1.844 5.704 0.475 1.00 0.00 C ATOM 645 CD PRO A 46 -0.349 5.555 0.535 1.00 0.00 C ATOM 0 HA PRO A 46 -1.292 3.237 2.623 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.398 4.494 1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.438 5.356 2.503 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.227 5.406 -0.501 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.139 6.742 0.630 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.103 5.640 -0.453 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.107 6.322 1.161 1.00 0.00 H new ATOM 653 N LEU A 47 -2.498 1.488 1.434 1.00 0.00 N ATOM 654 CA LEU A 47 -3.027 0.318 0.741 1.00 0.00 C ATOM 655 C LEU A 47 -4.441 0.579 0.233 1.00 0.00 C ATOM 656 O LEU A 47 -4.679 0.625 -0.974 1.00 0.00 O ATOM 657 CB LEU A 47 -3.024 -0.896 1.673 1.00 0.00 C ATOM 658 CG LEU A 47 -1.682 -1.608 1.843 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.752 -0.792 2.727 1.00 0.00 C ATOM 660 CD2 LEU A 47 -1.887 -3.000 2.422 1.00 0.00 C ATOM 0 H LEU A 47 -2.610 1.464 2.448 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.385 0.113 -0.116 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.369 -0.575 2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.751 -1.617 1.299 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.219 -1.709 0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.198 -1.315 2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.579 0.183 2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.207 -0.658 3.708 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.921 -3.492 2.536 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.372 -2.922 3.395 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.515 -3.585 1.750 1.00 0.00 H new ATOM 672 N SER A 48 -5.376 0.753 1.162 1.00 0.00 N ATOM 673 CA SER A 48 -6.767 1.009 0.808 1.00 0.00 C ATOM 674 C SER A 48 -6.859 1.953 -0.387 1.00 0.00 C ATOM 675 O SER A 48 -7.835 1.932 -1.136 1.00 0.00 O ATOM 676 CB SER A 48 -7.518 1.603 2.001 1.00 0.00 C ATOM 677 OG SER A 48 -8.917 1.601 1.776 1.00 0.00 O ATOM 0 H SER A 48 -5.195 0.721 2.165 1.00 0.00 H new ATOM 0 HA SER A 48 -7.227 0.059 0.535 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.290 1.030 2.900 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.177 2.623 2.178 1.00 0.00 H new ATOM 0 HG SER A 48 -9.374 1.984 2.554 1.00 0.00 H new ATOM 683 N GLY A 49 -5.834 2.781 -0.559 1.00 0.00 N ATOM 684 CA GLY A 49 -5.817 3.722 -1.664 1.00 0.00 C ATOM 685 C GLY A 49 -5.735 5.162 -1.198 1.00 0.00 C ATOM 686 O GLY A 49 -5.557 5.444 -0.013 1.00 0.00 O ATOM 0 H GLY A 49 -5.014 2.817 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.967 3.504 -2.310 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.717 3.588 -2.265 1.00 0.00 H new ATOM 690 N PRO A 50 -5.864 6.103 -2.145 1.00 0.00 N ATOM 691 CA PRO A 50 -5.805 7.538 -1.849 1.00 0.00 C ATOM 692 C PRO A 50 -7.023 8.018 -1.067 1.00 0.00 C ATOM 693 O PRO A 50 -8.143 7.566 -1.304 1.00 0.00 O ATOM 694 CB PRO A 50 -5.771 8.185 -3.236 1.00 0.00 C ATOM 695 CG PRO A 50 -6.425 7.192 -4.134 1.00 0.00 C ATOM 696 CD PRO A 50 -6.078 5.839 -3.578 1.00 0.00 C ATOM 0 HA PRO A 50 -4.948 7.791 -1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.304 9.136 -3.242 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.748 8.391 -3.552 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -7.505 7.339 -4.158 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -6.067 7.297 -5.158 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -6.882 5.121 -3.738 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -5.185 5.428 -4.049 1.00 0.00 H new ATOM 704 N SER A 51 -6.797 8.938 -0.135 1.00 0.00 N ATOM 705 CA SER A 51 -7.875 9.478 0.684 1.00 0.00 C ATOM 706 C SER A 51 -7.817 11.002 0.724 1.00 0.00 C ATOM 707 O SER A 51 -6.824 11.607 0.319 1.00 0.00 O ATOM 708 CB SER A 51 -7.796 8.916 2.105 1.00 0.00 C ATOM 709 OG SER A 51 -9.067 8.932 2.732 1.00 0.00 O ATOM 0 H SER A 51 -5.876 9.325 0.072 1.00 0.00 H new ATOM 0 HA SER A 51 -8.822 9.180 0.235 1.00 0.00 H new ATOM 0 HB2 SER A 51 -7.415 7.895 2.075 1.00 0.00 H new ATOM 0 HB3 SER A 51 -7.090 9.503 2.693 1.00 0.00 H new ATOM 0 HG SER A 51 -8.989 8.566 3.638 1.00 0.00 H new ATOM 715 N SER A 52 -8.888 11.617 1.216 1.00 0.00 N ATOM 716 CA SER A 52 -8.961 13.070 1.306 1.00 0.00 C ATOM 717 C SER A 52 -9.093 13.519 2.758 1.00 0.00 C ATOM 718 O SER A 52 -10.080 13.213 3.426 1.00 0.00 O ATOM 719 CB SER A 52 -10.144 13.594 0.489 1.00 0.00 C ATOM 720 OG SER A 52 -9.882 13.507 -0.901 1.00 0.00 O ATOM 0 H SER A 52 -9.717 11.131 1.558 1.00 0.00 H new ATOM 0 HA SER A 52 -8.037 13.481 0.899 1.00 0.00 H new ATOM 0 HB2 SER A 52 -11.039 13.021 0.730 1.00 0.00 H new ATOM 0 HB3 SER A 52 -10.347 14.630 0.760 1.00 0.00 H new ATOM 0 HG SER A 52 -10.653 13.846 -1.401 1.00 0.00 H new ATOM 726 N GLY A 53 -8.090 14.246 3.240 1.00 0.00 N ATOM 727 CA GLY A 53 -8.112 14.725 4.609 1.00 0.00 C ATOM 728 C GLY A 53 -6.783 14.531 5.313 1.00 0.00 C ATOM 729 O GLY A 53 -5.914 15.393 5.199 1.00 0.00 O ATOM 0 H GLY A 53 -7.262 14.512 2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -8.372 15.783 4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.892 14.201 5.161 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 2.692 0.401 14.407 1.00 0.00 ZN HETATM 735 ZN ZN A 401 10.416 1.237 6.540 1.00 0.00 ZN