USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=13 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 39 HIS HD1 : A 39 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 Set 1.1: A 19 SER OG : rot 48:sc= 0.0907 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0.0469 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -150:sc= 1.28 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.647 X(o=-0.65,f=-0.54) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.445 X(o=-0.44,f=-0.29) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0234 USER MOD Single : A 37 HIS : no HD1:sc= -0.805 K(o=-0.81,f=-2.4!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : 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 -10.277 -18.596 -2.795 1.00 0.00 N ATOM 2 CA GLY A 1 -9.317 -19.129 -3.743 1.00 0.00 C ATOM 3 C GLY A 1 -9.407 -18.457 -5.099 1.00 0.00 C ATOM 4 O GLY A 1 -9.883 -19.054 -6.065 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.175 -19.088 -1.884 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.104 -17.579 -2.661 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.241 -18.738 -3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.310 -19.004 -3.345 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.483 -20.200 -3.860 1.00 0.00 H new ATOM 8 N SER A 2 -8.950 -17.211 -5.172 1.00 0.00 N ATOM 9 CA SER A 2 -8.986 -16.456 -6.419 1.00 0.00 C ATOM 10 C SER A 2 -8.046 -17.067 -7.452 1.00 0.00 C ATOM 11 O SER A 2 -7.290 -17.991 -7.150 1.00 0.00 O ATOM 12 CB SER A 2 -8.605 -14.996 -6.166 1.00 0.00 C ATOM 13 OG SER A 2 -7.211 -14.864 -5.944 1.00 0.00 O ATOM 0 H SER A 2 -8.551 -16.703 -4.383 1.00 0.00 H new ATOM 0 HA SER A 2 -10.002 -16.497 -6.810 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.900 -14.387 -7.020 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.151 -14.619 -5.302 1.00 0.00 H new ATOM 0 HG SER A 2 -7.045 -14.101 -5.352 1.00 0.00 H new ATOM 19 N SER A 3 -8.099 -16.545 -8.674 1.00 0.00 N ATOM 20 CA SER A 3 -7.255 -17.042 -9.754 1.00 0.00 C ATOM 21 C SER A 3 -5.799 -16.646 -9.532 1.00 0.00 C ATOM 22 O SER A 3 -5.317 -15.664 -10.095 1.00 0.00 O ATOM 23 CB SER A 3 -7.743 -16.500 -11.100 1.00 0.00 C ATOM 24 OG SER A 3 -6.957 -17.003 -12.167 1.00 0.00 O ATOM 0 H SER A 3 -8.717 -15.779 -8.940 1.00 0.00 H new ATOM 0 HA SER A 3 -7.320 -18.130 -9.762 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.786 -16.777 -11.251 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.700 -15.411 -11.094 1.00 0.00 H new ATOM 0 HG SER A 3 -7.289 -16.644 -13.016 1.00 0.00 H new ATOM 30 N GLY A 4 -5.102 -17.420 -8.705 1.00 0.00 N ATOM 31 CA GLY A 4 -3.707 -17.135 -8.421 1.00 0.00 C ATOM 32 C GLY A 4 -3.535 -16.190 -7.249 1.00 0.00 C ATOM 33 O GLY A 4 -3.777 -16.563 -6.101 1.00 0.00 O ATOM 0 H GLY A 4 -5.478 -18.239 -8.227 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.184 -18.068 -8.211 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.241 -16.701 -9.305 1.00 0.00 H new ATOM 37 N SER A 5 -3.116 -14.962 -7.537 1.00 0.00 N ATOM 38 CA SER A 5 -2.906 -13.962 -6.497 1.00 0.00 C ATOM 39 C SER A 5 -3.729 -12.708 -6.775 1.00 0.00 C ATOM 40 O SER A 5 -3.195 -11.600 -6.826 1.00 0.00 O ATOM 41 CB SER A 5 -1.423 -13.600 -6.398 1.00 0.00 C ATOM 42 OG SER A 5 -0.732 -14.508 -5.558 1.00 0.00 O ATOM 0 H SER A 5 -2.915 -14.636 -8.482 1.00 0.00 H new ATOM 0 HA SER A 5 -3.233 -14.388 -5.548 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.976 -13.607 -7.392 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.318 -12.587 -6.009 1.00 0.00 H new ATOM 0 HG SER A 5 0.214 -14.256 -5.512 1.00 0.00 H new ATOM 48 N SER A 6 -5.033 -12.891 -6.956 1.00 0.00 N ATOM 49 CA SER A 6 -5.931 -11.776 -7.233 1.00 0.00 C ATOM 50 C SER A 6 -6.938 -11.595 -6.101 1.00 0.00 C ATOM 51 O SER A 6 -7.045 -12.436 -5.210 1.00 0.00 O ATOM 52 CB SER A 6 -6.668 -12.003 -8.555 1.00 0.00 C ATOM 53 OG SER A 6 -5.792 -11.853 -9.659 1.00 0.00 O ATOM 0 H SER A 6 -5.491 -13.801 -6.916 1.00 0.00 H new ATOM 0 HA SER A 6 -5.331 -10.869 -7.311 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.104 -13.002 -8.565 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.492 -11.295 -8.642 1.00 0.00 H new ATOM 0 HG SER A 6 -6.286 -12.005 -10.492 1.00 0.00 H new ATOM 59 N GLY A 7 -7.675 -10.489 -6.144 1.00 0.00 N ATOM 60 CA GLY A 7 -8.663 -10.215 -5.118 1.00 0.00 C ATOM 61 C GLY A 7 -8.409 -8.904 -4.402 1.00 0.00 C ATOM 62 O GLY A 7 -9.010 -7.883 -4.733 1.00 0.00 O ATOM 0 H GLY A 7 -7.605 -9.778 -6.872 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.655 -10.192 -5.570 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.663 -11.028 -4.392 1.00 0.00 H new ATOM 66 N GLU A 8 -7.516 -8.932 -3.418 1.00 0.00 N ATOM 67 CA GLU A 8 -7.186 -7.736 -2.652 1.00 0.00 C ATOM 68 C GLU A 8 -5.676 -7.609 -2.465 1.00 0.00 C ATOM 69 O GLU A 8 -5.075 -8.332 -1.671 1.00 0.00 O ATOM 70 CB GLU A 8 -7.878 -7.769 -1.288 1.00 0.00 C ATOM 71 CG GLU A 8 -9.261 -7.139 -1.292 1.00 0.00 C ATOM 72 CD GLU A 8 -10.257 -7.922 -2.125 1.00 0.00 C ATOM 73 OE1 GLU A 8 -10.013 -9.122 -2.369 1.00 0.00 O ATOM 74 OE2 GLU A 8 -11.280 -7.334 -2.532 1.00 0.00 O ATOM 0 H GLU A 8 -7.008 -9.769 -3.133 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.540 -6.869 -3.210 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.960 -8.804 -0.957 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.254 -7.250 -0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.627 -7.068 -0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.191 -6.122 -1.677 1.00 0.00 H new ATOM 81 N SER A 9 -5.071 -6.684 -3.204 1.00 0.00 N ATOM 82 CA SER A 9 -3.631 -6.464 -3.124 1.00 0.00 C ATOM 83 C SER A 9 -3.313 -5.277 -2.220 1.00 0.00 C ATOM 84 O SER A 9 -3.976 -4.241 -2.279 1.00 0.00 O ATOM 85 CB SER A 9 -3.052 -6.228 -4.520 1.00 0.00 C ATOM 86 OG SER A 9 -3.251 -7.357 -5.352 1.00 0.00 O ATOM 0 H SER A 9 -5.555 -6.075 -3.864 1.00 0.00 H new ATOM 0 HA SER A 9 -3.174 -7.356 -2.696 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.523 -5.354 -4.969 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.986 -6.012 -4.443 1.00 0.00 H new ATOM 0 HG SER A 9 -2.874 -7.180 -6.239 1.00 0.00 H new ATOM 92 N LEU A 10 -2.292 -5.435 -1.384 1.00 0.00 N ATOM 93 CA LEU A 10 -1.884 -4.377 -0.467 1.00 0.00 C ATOM 94 C LEU A 10 -0.375 -4.399 -0.247 1.00 0.00 C ATOM 95 O LEU A 10 0.251 -5.460 -0.268 1.00 0.00 O ATOM 96 CB LEU A 10 -2.608 -4.527 0.872 1.00 0.00 C ATOM 97 CG LEU A 10 -4.132 -4.405 0.828 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.761 -5.158 1.990 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.550 -2.941 0.850 1.00 0.00 C ATOM 0 H LEU A 10 -1.732 -6.285 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.154 -3.420 -0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.353 -5.500 1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.223 -3.772 1.557 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.487 -4.850 -0.102 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.846 -5.060 1.943 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.489 -6.212 1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.400 -4.742 2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.637 -2.873 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.183 -2.472 1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.129 -2.429 -0.015 1.00 0.00 H new ATOM 111 N CYS A 11 0.205 -3.223 -0.035 1.00 0.00 N ATOM 112 CA CYS A 11 1.640 -3.106 0.191 1.00 0.00 C ATOM 113 C CYS A 11 2.064 -3.906 1.419 1.00 0.00 C ATOM 114 O CYS A 11 1.435 -3.850 2.476 1.00 0.00 O ATOM 115 CB CYS A 11 2.033 -1.638 0.365 1.00 0.00 C ATOM 116 SG CYS A 11 3.761 -1.272 -0.082 1.00 0.00 S ATOM 0 H CYS A 11 -0.298 -2.336 -0.015 1.00 0.00 H new ATOM 0 HA CYS A 11 2.154 -3.511 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.373 -1.022 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.869 -1.350 1.403 1.00 0.00 H new ATOM 121 N PRO A 12 3.158 -4.671 1.279 1.00 0.00 N ATOM 122 CA PRO A 12 3.691 -5.497 2.366 1.00 0.00 C ATOM 123 C PRO A 12 4.301 -4.659 3.485 1.00 0.00 C ATOM 124 O PRO A 12 4.765 -5.195 4.491 1.00 0.00 O ATOM 125 CB PRO A 12 4.771 -6.335 1.677 1.00 0.00 C ATOM 126 CG PRO A 12 5.188 -5.523 0.500 1.00 0.00 C ATOM 127 CD PRO A 12 3.958 -4.787 0.048 1.00 0.00 C ATOM 0 HA PRO A 12 2.913 -6.090 2.847 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.611 -6.524 2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.383 -7.306 1.370 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.983 -4.827 0.768 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.576 -6.159 -0.295 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.204 -3.809 -0.365 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.424 -5.335 -0.728 1.00 0.00 H new ATOM 135 N GLN A 13 4.296 -3.342 3.302 1.00 0.00 N ATOM 136 CA GLN A 13 4.849 -2.431 4.298 1.00 0.00 C ATOM 137 C GLN A 13 3.821 -1.381 4.705 1.00 0.00 C ATOM 138 O GLN A 13 3.749 -0.986 5.869 1.00 0.00 O ATOM 139 CB GLN A 13 6.105 -1.749 3.753 1.00 0.00 C ATOM 140 CG GLN A 13 6.650 -0.662 4.665 1.00 0.00 C ATOM 141 CD GLN A 13 7.588 -1.206 5.725 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.212 -1.346 6.889 1.00 0.00 O ATOM 143 NE2 GLN A 13 8.816 -1.515 5.327 1.00 0.00 N ATOM 0 H GLN A 13 3.916 -2.883 2.475 1.00 0.00 H new ATOM 0 HA GLN A 13 5.114 -3.014 5.180 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.878 -2.501 3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.879 -1.315 2.779 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.177 0.080 4.065 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.819 -0.149 5.149 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.085 -1.383 4.352 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.491 -1.885 5.996 1.00 0.00 H new ATOM 152 N HIS A 14 3.027 -0.931 3.738 1.00 0.00 N ATOM 153 CA HIS A 14 2.002 0.074 3.996 1.00 0.00 C ATOM 154 C HIS A 14 0.623 -0.570 4.104 1.00 0.00 C ATOM 155 O HIS A 14 -0.283 -0.020 4.730 1.00 0.00 O ATOM 156 CB HIS A 14 2.001 1.128 2.888 1.00 0.00 C ATOM 157 CG HIS A 14 3.253 1.948 2.840 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.220 1.789 1.869 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.694 2.940 3.648 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.201 2.646 2.084 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.906 3.357 3.158 1.00 0.00 N ATOM 0 H HIS A 14 3.074 -1.246 2.769 1.00 0.00 H new ATOM 0 HA HIS A 14 2.233 0.556 4.946 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.864 0.633 1.927 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.147 1.791 3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.186 3.331 4.517 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.093 2.749 1.484 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.485 4.096 3.558 1.00 0.00 H new ATOM 169 N HIS A 15 0.472 -1.738 3.488 1.00 0.00 N ATOM 170 CA HIS A 15 -0.796 -2.458 3.514 1.00 0.00 C ATOM 171 C HIS A 15 -1.897 -1.643 2.842 1.00 0.00 C ATOM 172 O HIS A 15 -3.020 -1.570 3.340 1.00 0.00 O ATOM 173 CB HIS A 15 -1.193 -2.782 4.955 1.00 0.00 C ATOM 174 CG HIS A 15 -0.023 -3.009 5.861 1.00 0.00 C ATOM 175 ND1 HIS A 15 0.106 -2.398 7.091 1.00 0.00 N ATOM 176 CD2 HIS A 15 1.074 -3.788 5.713 1.00 0.00 C ATOM 177 CE1 HIS A 15 1.233 -2.790 7.658 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.839 -3.633 6.843 1.00 0.00 N ATOM 0 H HIS A 15 1.212 -2.206 2.965 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.669 -3.389 2.962 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.795 -1.964 5.350 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.823 -3.672 4.959 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.305 -4.415 4.864 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.597 -2.474 8.625 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.731 -4.094 7.023 1.00 0.00 H new ATOM 186 N GLU A 16 -1.566 -1.031 1.709 1.00 0.00 N ATOM 187 CA GLU A 16 -2.527 -0.220 0.971 1.00 0.00 C ATOM 188 C GLU A 16 -2.684 -0.729 -0.459 1.00 0.00 C ATOM 189 O GLU A 16 -1.745 -1.269 -1.043 1.00 0.00 O ATOM 190 CB GLU A 16 -2.087 1.246 0.956 1.00 0.00 C ATOM 191 CG GLU A 16 -2.488 2.015 2.204 1.00 0.00 C ATOM 192 CD GLU A 16 -2.726 3.487 1.930 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.042 4.045 1.047 1.00 0.00 O ATOM 194 OE2 GLU A 16 -3.597 4.081 2.600 1.00 0.00 O ATOM 0 H GLU A 16 -0.641 -1.081 1.283 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.491 -0.298 1.474 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.004 1.290 0.845 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.517 1.737 0.083 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.394 1.576 2.622 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.707 1.911 2.957 1.00 0.00 H new ATOM 201 N ALA A 17 -3.878 -0.554 -1.016 1.00 0.00 N ATOM 202 CA ALA A 17 -4.159 -0.994 -2.377 1.00 0.00 C ATOM 203 C ALA A 17 -2.957 -0.764 -3.287 1.00 0.00 C ATOM 204 O ALA A 17 -2.485 0.365 -3.436 1.00 0.00 O ATOM 205 CB ALA A 17 -5.382 -0.273 -2.923 1.00 0.00 C ATOM 0 H ALA A 17 -4.667 -0.110 -0.545 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.363 -2.064 -2.352 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.580 -0.611 -3.940 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.244 -0.492 -2.293 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.199 0.802 -2.927 1.00 0.00 H new ATOM 211 N LEU A 18 -2.465 -1.839 -3.893 1.00 0.00 N ATOM 212 CA LEU A 18 -1.317 -1.754 -4.788 1.00 0.00 C ATOM 213 C LEU A 18 -1.762 -1.475 -6.220 1.00 0.00 C ATOM 214 O LEU A 18 -2.100 -2.394 -6.966 1.00 0.00 O ATOM 215 CB LEU A 18 -0.508 -3.051 -4.737 1.00 0.00 C ATOM 216 CG LEU A 18 0.243 -3.323 -3.434 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.792 -4.742 -3.420 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.365 -2.313 -3.244 1.00 0.00 C ATOM 0 H LEU A 18 -2.843 -2.780 -3.781 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.689 -0.928 -4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.184 -3.885 -4.924 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.214 -3.037 -5.553 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.457 -3.218 -2.605 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.324 -4.917 -2.485 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.031 -5.451 -3.508 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.477 -4.875 -4.257 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.889 -2.522 -2.311 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.064 -2.385 -4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.947 -1.307 -3.208 1.00 0.00 H new ATOM 230 N SER A 19 -1.759 -0.201 -6.598 1.00 0.00 N ATOM 231 CA SER A 19 -2.165 0.200 -7.940 1.00 0.00 C ATOM 232 C SER A 19 -1.032 0.931 -8.655 1.00 0.00 C ATOM 233 O SER A 19 -1.270 1.774 -9.521 1.00 0.00 O ATOM 234 CB SER A 19 -3.404 1.095 -7.876 1.00 0.00 C ATOM 235 OG SER A 19 -4.173 0.988 -9.061 1.00 0.00 O ATOM 0 H SER A 19 -1.480 0.572 -5.994 1.00 0.00 H new ATOM 0 HA SER A 19 -2.406 -0.701 -8.504 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.014 0.816 -7.017 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.100 2.131 -7.728 1.00 0.00 H new ATOM 0 HG SER A 19 -4.294 0.042 -9.288 1.00 0.00 H new ATOM 241 N LEU A 20 0.201 0.602 -8.286 1.00 0.00 N ATOM 242 CA LEU A 20 1.372 1.226 -8.891 1.00 0.00 C ATOM 243 C LEU A 20 2.512 0.221 -9.034 1.00 0.00 C ATOM 244 O LEU A 20 2.575 -0.769 -8.305 1.00 0.00 O ATOM 245 CB LEU A 20 1.831 2.418 -8.049 1.00 0.00 C ATOM 246 CG LEU A 20 0.840 3.577 -7.931 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.179 4.449 -6.733 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.832 4.403 -9.209 1.00 0.00 C ATOM 0 H LEU A 20 0.416 -0.093 -7.571 1.00 0.00 H new ATOM 0 HA LEU A 20 1.094 1.576 -9.885 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.063 2.061 -7.046 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.759 2.801 -8.473 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.158 3.164 -7.783 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.463 5.268 -6.665 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.133 3.851 -5.823 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.184 4.854 -6.851 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.121 5.223 -9.108 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.829 4.806 -9.388 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.540 3.772 -10.048 1.00 0.00 H new ATOM 260 N PHE A 21 3.411 0.485 -9.976 1.00 0.00 N ATOM 261 CA PHE A 21 4.549 -0.395 -10.213 1.00 0.00 C ATOM 262 C PHE A 21 5.794 0.411 -10.572 1.00 0.00 C ATOM 263 O PHE A 21 5.772 1.235 -11.486 1.00 0.00 O ATOM 264 CB PHE A 21 4.229 -1.386 -11.334 1.00 0.00 C ATOM 265 CG PHE A 21 5.411 -2.208 -11.764 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.276 -1.743 -12.742 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.658 -3.444 -11.189 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.364 -2.498 -13.139 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.744 -4.203 -11.582 1.00 0.00 C ATOM 270 CZ PHE A 21 7.599 -3.728 -12.557 1.00 0.00 C ATOM 0 H PHE A 21 3.374 1.301 -10.587 1.00 0.00 H new ATOM 0 HA PHE A 21 4.747 -0.947 -9.294 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.434 -2.054 -11.002 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.846 -0.837 -12.194 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.098 -0.781 -13.199 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.994 -3.819 -10.424 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.030 -2.126 -13.904 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.924 -5.166 -11.127 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.450 -4.318 -12.864 1.00 0.00 H new ATOM 280 N CYS A 22 6.879 0.167 -9.845 1.00 0.00 N ATOM 281 CA CYS A 22 8.134 0.869 -10.083 1.00 0.00 C ATOM 282 C CYS A 22 9.051 0.052 -10.989 1.00 0.00 C ATOM 283 O CYS A 22 9.165 -1.165 -10.839 1.00 0.00 O ATOM 284 CB CYS A 22 8.838 1.163 -8.757 1.00 0.00 C ATOM 285 SG CYS A 22 9.872 2.663 -8.781 1.00 0.00 S ATOM 0 H CYS A 22 6.914 -0.513 -9.085 1.00 0.00 H new ATOM 0 HA CYS A 22 7.906 1.811 -10.581 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.087 1.265 -7.974 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.461 0.309 -8.492 1.00 0.00 H new ATOM 290 N TYR A 23 9.703 0.729 -11.927 1.00 0.00 N ATOM 291 CA TYR A 23 10.608 0.066 -12.859 1.00 0.00 C ATOM 292 C TYR A 23 11.995 -0.100 -12.245 1.00 0.00 C ATOM 293 O TYR A 23 12.523 -1.209 -12.168 1.00 0.00 O ATOM 294 CB TYR A 23 10.707 0.862 -14.161 1.00 0.00 C ATOM 295 CG TYR A 23 9.692 0.448 -15.202 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.338 0.709 -15.024 1.00 0.00 C ATOM 297 CD2 TYR A 23 10.085 -0.206 -16.363 1.00 0.00 C ATOM 298 CE1 TYR A 23 7.407 0.331 -15.972 1.00 0.00 C ATOM 299 CE2 TYR A 23 9.161 -0.586 -17.317 1.00 0.00 C ATOM 300 CZ TYR A 23 7.824 -0.315 -17.117 1.00 0.00 C ATOM 301 OH TYR A 23 6.900 -0.693 -18.065 1.00 0.00 O ATOM 0 H TYR A 23 9.622 1.737 -12.063 1.00 0.00 H new ATOM 0 HA TYR A 23 10.205 -0.923 -13.076 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.577 1.921 -13.940 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.708 0.743 -14.575 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.008 1.216 -14.129 1.00 0.00 H new ATOM 0 HD2 TYR A 23 11.131 -0.421 -16.522 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.359 0.540 -15.817 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.484 -1.093 -18.214 1.00 0.00 H new ATOM 0 HH TYR A 23 7.358 -1.135 -18.810 1.00 0.00 H new ATOM 311 N GLU A 24 12.579 1.012 -11.809 1.00 0.00 N ATOM 312 CA GLU A 24 13.905 0.990 -11.202 1.00 0.00 C ATOM 313 C GLU A 24 14.024 -0.150 -10.195 1.00 0.00 C ATOM 314 O GLU A 24 15.037 -0.848 -10.148 1.00 0.00 O ATOM 315 CB GLU A 24 14.197 2.325 -10.513 1.00 0.00 C ATOM 316 CG GLU A 24 15.609 2.429 -9.961 1.00 0.00 C ATOM 317 CD GLU A 24 16.047 3.865 -9.746 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.572 4.747 -10.492 1.00 0.00 O ATOM 319 OE2 GLU A 24 16.863 4.106 -8.833 1.00 0.00 O ATOM 0 H GLU A 24 12.155 1.938 -11.865 1.00 0.00 H new ATOM 0 HA GLU A 24 14.636 0.830 -11.994 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.033 3.135 -11.224 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.486 2.467 -9.699 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.666 1.890 -9.015 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.301 1.941 -10.648 1.00 0.00 H new ATOM 326 N ASP A 25 12.982 -0.333 -9.391 1.00 0.00 N ATOM 327 CA ASP A 25 12.968 -1.388 -8.385 1.00 0.00 C ATOM 328 C ASP A 25 12.340 -2.662 -8.943 1.00 0.00 C ATOM 329 O ASP A 25 12.612 -3.761 -8.460 1.00 0.00 O ATOM 330 CB ASP A 25 12.202 -0.929 -7.144 1.00 0.00 C ATOM 331 CG ASP A 25 12.493 0.515 -6.785 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.072 1.412 -7.546 1.00 0.00 O ATOM 333 OD2 ASP A 25 13.140 0.748 -5.744 1.00 0.00 O ATOM 0 H ASP A 25 12.136 0.236 -9.417 1.00 0.00 H new ATOM 0 HA ASP A 25 13.999 -1.604 -8.106 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.132 -1.049 -7.316 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.463 -1.570 -6.302 1.00 0.00 H new ATOM 338 N GLN A 26 11.500 -2.506 -9.961 1.00 0.00 N ATOM 339 CA GLN A 26 10.833 -3.643 -10.582 1.00 0.00 C ATOM 340 C GLN A 26 9.904 -4.337 -9.591 1.00 0.00 C ATOM 341 O GLN A 26 9.707 -5.550 -9.656 1.00 0.00 O ATOM 342 CB GLN A 26 11.865 -4.639 -11.114 1.00 0.00 C ATOM 343 CG GLN A 26 12.281 -4.374 -12.552 1.00 0.00 C ATOM 344 CD GLN A 26 11.118 -4.458 -13.521 1.00 0.00 C ATOM 345 OE1 GLN A 26 10.552 -5.530 -13.737 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.756 -3.325 -14.110 1.00 0.00 N ATOM 0 H GLN A 26 11.265 -1.603 -10.373 1.00 0.00 H new ATOM 0 HA GLN A 26 10.235 -3.271 -11.414 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.749 -4.608 -10.477 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.456 -5.647 -11.043 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.734 -3.385 -12.619 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.045 -5.095 -12.844 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.254 -2.460 -13.901 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.980 -3.320 -14.772 1.00 0.00 H new ATOM 355 N GLU A 27 9.335 -3.559 -8.676 1.00 0.00 N ATOM 356 CA GLU A 27 8.427 -4.100 -7.671 1.00 0.00 C ATOM 357 C GLU A 27 7.132 -3.296 -7.619 1.00 0.00 C ATOM 358 O GLU A 27 7.097 -2.129 -8.009 1.00 0.00 O ATOM 359 CB GLU A 27 9.096 -4.100 -6.295 1.00 0.00 C ATOM 360 CG GLU A 27 10.469 -4.751 -6.285 1.00 0.00 C ATOM 361 CD GLU A 27 11.337 -4.266 -5.141 1.00 0.00 C ATOM 362 OE1 GLU A 27 11.014 -4.582 -3.976 1.00 0.00 O ATOM 363 OE2 GLU A 27 12.339 -3.571 -5.408 1.00 0.00 O ATOM 0 H GLU A 27 9.486 -2.552 -8.610 1.00 0.00 H new ATOM 0 HA GLU A 27 8.186 -5.126 -7.950 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.188 -3.072 -5.945 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.451 -4.621 -5.587 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.353 -5.833 -6.215 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.972 -4.545 -7.230 1.00 0.00 H new ATOM 370 N ALA A 28 6.068 -3.929 -7.134 1.00 0.00 N ATOM 371 CA ALA A 28 4.771 -3.273 -7.029 1.00 0.00 C ATOM 372 C ALA A 28 4.718 -2.352 -5.815 1.00 0.00 C ATOM 373 O ALA A 28 4.810 -2.806 -4.674 1.00 0.00 O ATOM 374 CB ALA A 28 3.660 -4.310 -6.956 1.00 0.00 C ATOM 0 H ALA A 28 6.079 -4.895 -6.808 1.00 0.00 H new ATOM 0 HA ALA A 28 4.627 -2.663 -7.921 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.697 -3.806 -6.878 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.676 -4.925 -7.856 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.810 -4.943 -6.082 1.00 0.00 H new ATOM 380 N VAL A 29 4.569 -1.056 -6.067 1.00 0.00 N ATOM 381 CA VAL A 29 4.504 -0.071 -4.994 1.00 0.00 C ATOM 382 C VAL A 29 3.086 0.464 -4.825 1.00 0.00 C ATOM 383 O VAL A 29 2.219 0.233 -5.668 1.00 0.00 O ATOM 384 CB VAL A 29 5.457 1.110 -5.257 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.898 0.627 -5.329 1.00 0.00 C ATOM 386 CG2 VAL A 29 5.065 1.836 -6.535 1.00 0.00 C ATOM 0 H VAL A 29 4.491 -0.663 -7.005 1.00 0.00 H new ATOM 0 HA VAL A 29 4.810 -0.579 -4.079 1.00 0.00 H new ATOM 0 HB VAL A 29 5.375 1.812 -4.428 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.557 1.475 -5.515 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.171 0.156 -4.385 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.999 -0.096 -6.138 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.749 2.668 -6.705 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.117 1.145 -7.376 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.048 2.216 -6.440 1.00 0.00 H new ATOM 396 N CYS A 30 2.856 1.179 -3.729 1.00 0.00 N ATOM 397 CA CYS A 30 1.544 1.748 -3.447 1.00 0.00 C ATOM 398 C CYS A 30 1.569 3.267 -3.580 1.00 0.00 C ATOM 399 O CYS A 30 2.631 3.870 -3.745 1.00 0.00 O ATOM 400 CB CYS A 30 1.086 1.355 -2.041 1.00 0.00 C ATOM 401 SG CYS A 30 2.108 2.052 -0.704 1.00 0.00 S ATOM 0 H CYS A 30 3.562 1.378 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 30 0.839 1.349 -4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.055 1.680 -1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.092 0.268 -1.959 1.00 0.00 H new ATOM 406 N LEU A 31 0.393 3.882 -3.506 1.00 0.00 N ATOM 407 CA LEU A 31 0.280 5.332 -3.617 1.00 0.00 C ATOM 408 C LEU A 31 1.192 6.028 -2.612 1.00 0.00 C ATOM 409 O LEU A 31 1.757 7.084 -2.900 1.00 0.00 O ATOM 410 CB LEU A 31 -1.170 5.768 -3.394 1.00 0.00 C ATOM 411 CG LEU A 31 -1.610 5.915 -1.937 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.355 7.330 -1.442 1.00 0.00 C ATOM 413 CD2 LEU A 31 -3.080 5.551 -1.785 1.00 0.00 C ATOM 0 H LEU A 31 -0.495 3.399 -3.370 1.00 0.00 H new ATOM 0 HA LEU A 31 0.590 5.620 -4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.323 6.723 -3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.825 5.044 -3.879 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.021 5.228 -1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.674 7.415 -0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.291 7.554 -1.514 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.917 8.036 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.376 5.661 -0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.685 6.212 -2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.233 4.518 -2.099 1.00 0.00 H new ATOM 425 N ILE A 32 1.333 5.430 -1.435 1.00 0.00 N ATOM 426 CA ILE A 32 2.180 5.991 -0.389 1.00 0.00 C ATOM 427 C ILE A 32 3.651 5.946 -0.790 1.00 0.00 C ATOM 428 O ILE A 32 4.374 6.932 -0.649 1.00 0.00 O ATOM 429 CB ILE A 32 2.000 5.242 0.944 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.540 5.308 1.398 1.00 0.00 C ATOM 431 CG2 ILE A 32 2.918 5.825 2.008 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.223 4.381 2.551 1.00 0.00 C ATOM 0 H ILE A 32 0.872 4.556 -1.181 1.00 0.00 H new ATOM 0 HA ILE A 32 1.873 7.029 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 32 2.268 4.196 0.795 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.305 6.331 1.690 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.106 5.061 0.555 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.779 5.285 2.944 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.955 5.731 1.685 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.679 6.878 2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.829 4.481 2.820 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.426 3.351 2.257 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.843 4.642 3.409 1.00 0.00 H new ATOM 444 N CYS A 33 4.086 4.796 -1.292 1.00 0.00 N ATOM 445 CA CYS A 33 5.470 4.621 -1.716 1.00 0.00 C ATOM 446 C CYS A 33 5.854 5.662 -2.763 1.00 0.00 C ATOM 447 O CYS A 33 6.842 6.380 -2.607 1.00 0.00 O ATOM 448 CB CYS A 33 5.680 3.214 -2.279 1.00 0.00 C ATOM 449 SG CYS A 33 5.900 1.929 -1.006 1.00 0.00 S ATOM 0 H CYS A 33 3.500 3.970 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 33 6.110 4.755 -0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.824 2.952 -2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.556 3.221 -2.928 1.00 0.00 H new ATOM 454 N ALA A 34 5.066 5.738 -3.831 1.00 0.00 N ATOM 455 CA ALA A 34 5.322 6.692 -4.903 1.00 0.00 C ATOM 456 C ALA A 34 5.806 8.027 -4.346 1.00 0.00 C ATOM 457 O ALA A 34 6.880 8.507 -4.707 1.00 0.00 O ATOM 458 CB ALA A 34 4.068 6.891 -5.741 1.00 0.00 C ATOM 0 H ALA A 34 4.245 5.150 -3.977 1.00 0.00 H new ATOM 0 HA ALA A 34 6.110 6.286 -5.538 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.273 7.606 -6.538 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.766 5.938 -6.176 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.265 7.272 -5.110 1.00 0.00 H new ATOM 464 N ILE A 35 5.006 8.620 -3.466 1.00 0.00 N ATOM 465 CA ILE A 35 5.355 9.899 -2.860 1.00 0.00 C ATOM 466 C ILE A 35 6.151 9.700 -1.575 1.00 0.00 C ATOM 467 O ILE A 35 5.980 10.438 -0.605 1.00 0.00 O ATOM 468 CB ILE A 35 4.099 10.735 -2.547 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.169 9.966 -1.606 1.00 0.00 C ATOM 470 CG2 ILE A 35 3.374 11.102 -3.834 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.069 10.818 -1.015 1.00 0.00 C ATOM 0 H ILE A 35 4.113 8.236 -3.157 1.00 0.00 H new ATOM 0 HA ILE A 35 5.968 10.435 -3.585 1.00 0.00 H new ATOM 0 HB ILE A 35 4.407 11.655 -2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.721 9.135 -2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.759 9.536 -0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.489 11.692 -3.597 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.038 11.684 -4.473 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.075 10.193 -4.355 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.449 10.208 -0.359 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.509 11.635 -0.442 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.455 11.227 -1.817 1.00 0.00 H new ATOM 483 N SER A 36 7.024 8.697 -1.576 1.00 0.00 N ATOM 484 CA SER A 36 7.847 8.399 -0.409 1.00 0.00 C ATOM 485 C SER A 36 9.321 8.665 -0.702 1.00 0.00 C ATOM 486 O SER A 36 9.710 8.873 -1.851 1.00 0.00 O ATOM 487 CB SER A 36 7.655 6.942 0.017 1.00 0.00 C ATOM 488 OG SER A 36 8.207 6.710 1.302 1.00 0.00 O ATOM 0 H SER A 36 7.180 8.078 -2.371 1.00 0.00 H new ATOM 0 HA SER A 36 7.532 9.053 0.404 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.592 6.699 0.025 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.128 6.282 -0.710 1.00 0.00 H new ATOM 0 HG SER A 36 8.070 5.772 1.552 1.00 0.00 H new ATOM 494 N HIS A 37 10.136 8.657 0.348 1.00 0.00 N ATOM 495 CA HIS A 37 11.568 8.897 0.206 1.00 0.00 C ATOM 496 C HIS A 37 12.227 7.785 -0.605 1.00 0.00 C ATOM 497 O HIS A 37 12.859 8.041 -1.631 1.00 0.00 O ATOM 498 CB HIS A 37 12.228 9.002 1.581 1.00 0.00 C ATOM 499 CG HIS A 37 13.626 9.537 1.534 1.00 0.00 C ATOM 500 ND1 HIS A 37 14.548 9.154 0.583 1.00 0.00 N ATOM 501 CD2 HIS A 37 14.258 10.433 2.328 1.00 0.00 C ATOM 502 CE1 HIS A 37 15.687 9.789 0.795 1.00 0.00 C ATOM 503 NE2 HIS A 37 15.537 10.572 1.848 1.00 0.00 N ATOM 0 H HIS A 37 9.830 8.487 1.306 1.00 0.00 H new ATOM 0 HA HIS A 37 11.703 9.839 -0.326 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.622 9.647 2.218 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.240 8.016 2.045 1.00 0.00 H new ATOM 0 HD2 HIS A 37 13.835 10.944 3.180 1.00 0.00 H new ATOM 0 HE1 HIS A 37 16.587 9.685 0.207 1.00 0.00 H new ATOM 0 HE2 HIS A 37 16.255 11.181 2.241 1.00 0.00 H new ATOM 511 N THR A 38 12.076 6.550 -0.138 1.00 0.00 N ATOM 512 CA THR A 38 12.658 5.400 -0.818 1.00 0.00 C ATOM 513 C THR A 38 12.376 5.445 -2.315 1.00 0.00 C ATOM 514 O THR A 38 13.292 5.354 -3.133 1.00 0.00 O ATOM 515 CB THR A 38 12.117 4.076 -0.245 1.00 0.00 C ATOM 516 OG1 THR A 38 12.332 4.030 1.170 1.00 0.00 O ATOM 517 CG2 THR A 38 12.794 2.884 -0.905 1.00 0.00 C ATOM 0 H THR A 38 11.555 6.321 0.709 1.00 0.00 H new ATOM 0 HA THR A 38 13.734 5.447 -0.653 1.00 0.00 H new ATOM 0 HB THR A 38 11.048 4.027 -0.451 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.984 3.186 1.527 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.396 1.961 -0.484 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.604 2.906 -1.978 1.00 0.00 H new ATOM 0 HG23 THR A 38 13.868 2.931 -0.726 1.00 0.00 H new ATOM 525 N HIS A 39 11.102 5.587 -2.669 1.00 0.00 N ATOM 526 CA HIS A 39 10.699 5.647 -4.070 1.00 0.00 C ATOM 527 C HIS A 39 10.513 7.092 -4.521 1.00 0.00 C ATOM 528 O HIS A 39 9.508 7.433 -5.145 1.00 0.00 O ATOM 529 CB HIS A 39 9.405 4.862 -4.284 1.00 0.00 C ATOM 530 CG HIS A 39 9.592 3.377 -4.253 1.00 0.00 C ATOM 531 ND1 HIS A 39 9.942 2.639 -5.365 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.479 2.491 -3.236 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.033 1.364 -5.033 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.758 1.247 -3.747 1.00 0.00 N ATOM 0 H HIS A 39 10.331 5.663 -2.005 1.00 0.00 H new ATOM 0 HA HIS A 39 11.491 5.198 -4.670 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.687 5.145 -3.515 1.00 0.00 H new ATOM 0 HB3 HIS A 39 8.973 5.145 -5.244 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.218 2.720 -2.213 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.289 0.554 -5.700 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.753 0.374 -3.219 1.00 0.00 H new ATOM 542 N ARG A 40 11.486 7.938 -4.199 1.00 0.00 N ATOM 543 CA ARG A 40 11.428 9.347 -4.569 1.00 0.00 C ATOM 544 C ARG A 40 11.992 9.564 -5.970 1.00 0.00 C ATOM 545 O ARG A 40 13.016 8.986 -6.335 1.00 0.00 O ATOM 546 CB ARG A 40 12.203 10.194 -3.559 1.00 0.00 C ATOM 547 CG ARG A 40 12.145 11.686 -3.843 1.00 0.00 C ATOM 548 CD ARG A 40 10.751 12.244 -3.607 1.00 0.00 C ATOM 549 NE ARG A 40 10.669 13.666 -3.930 1.00 0.00 N ATOM 550 CZ ARG A 40 11.061 14.631 -3.105 1.00 0.00 C ATOM 551 NH1 ARG A 40 11.560 14.327 -1.914 1.00 0.00 N ATOM 552 NH2 ARG A 40 10.955 15.902 -3.470 1.00 0.00 N ATOM 0 H ARG A 40 12.324 7.672 -3.682 1.00 0.00 H new ATOM 0 HA ARG A 40 10.383 9.655 -4.565 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.807 10.007 -2.561 1.00 0.00 H new ATOM 0 HB3 ARG A 40 13.245 9.874 -3.553 1.00 0.00 H new ATOM 0 HG2 ARG A 40 12.859 12.207 -3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 40 12.443 11.873 -4.875 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.032 11.693 -4.213 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.471 12.092 -2.564 1.00 0.00 H new ATOM 0 HE ARG A 40 10.290 13.933 -4.839 1.00 0.00 H new ATOM 0 HH11 ARG A 40 11.643 13.351 -1.630 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.860 15.069 -1.282 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.572 16.140 -4.385 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.256 16.642 -2.836 1.00 0.00 H new ATOM 566 N ALA A 41 11.317 10.401 -6.751 1.00 0.00 N ATOM 567 CA ALA A 41 11.751 10.696 -8.111 1.00 0.00 C ATOM 568 C ALA A 41 12.030 9.414 -8.888 1.00 0.00 C ATOM 569 O ALA A 41 13.052 9.297 -9.566 1.00 0.00 O ATOM 570 CB ALA A 41 12.987 11.583 -8.089 1.00 0.00 C ATOM 0 H ALA A 41 10.467 10.887 -6.465 1.00 0.00 H new ATOM 0 HA ALA A 41 10.945 11.228 -8.617 1.00 0.00 H new ATOM 0 HB1 ALA A 41 13.301 11.796 -9.111 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.755 12.518 -7.579 1.00 0.00 H new ATOM 0 HB3 ALA A 41 13.792 11.072 -7.561 1.00 0.00 H new ATOM 576 N HIS A 42 11.117 8.454 -8.785 1.00 0.00 N ATOM 577 CA HIS A 42 11.266 7.180 -9.479 1.00 0.00 C ATOM 578 C HIS A 42 10.239 7.048 -10.600 1.00 0.00 C ATOM 579 O HIS A 42 9.252 7.784 -10.642 1.00 0.00 O ATOM 580 CB HIS A 42 11.116 6.019 -8.496 1.00 0.00 C ATOM 581 CG HIS A 42 12.409 5.590 -7.873 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.500 4.562 -6.959 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.669 6.056 -8.039 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.760 4.415 -6.589 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.489 5.310 -7.230 1.00 0.00 N ATOM 0 H HIS A 42 10.266 8.534 -8.228 1.00 0.00 H new ATOM 0 HA HIS A 42 12.263 7.149 -9.918 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.421 6.309 -7.708 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.673 5.169 -9.015 1.00 0.00 H new ATOM 0 HD2 HIS A 42 13.973 6.865 -8.688 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.130 3.687 -5.883 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.498 5.428 -7.139 1.00 0.00 H new ATOM 593 N THR A 43 10.478 6.107 -11.508 1.00 0.00 N ATOM 594 CA THR A 43 9.576 5.880 -12.630 1.00 0.00 C ATOM 595 C THR A 43 8.526 4.829 -12.288 1.00 0.00 C ATOM 596 O THR A 43 8.736 3.635 -12.500 1.00 0.00 O ATOM 597 CB THR A 43 10.345 5.431 -13.887 1.00 0.00 C ATOM 598 OG1 THR A 43 11.343 6.401 -14.223 1.00 0.00 O ATOM 599 CG2 THR A 43 9.397 5.243 -15.062 1.00 0.00 C ATOM 0 H THR A 43 11.289 5.489 -11.488 1.00 0.00 H new ATOM 0 HA THR A 43 9.082 6.830 -12.835 1.00 0.00 H new ATOM 0 HB THR A 43 10.825 4.476 -13.671 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.829 6.107 -15.022 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.962 4.926 -15.938 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.656 4.483 -14.814 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.893 6.185 -15.277 1.00 0.00 H new ATOM 607 N VAL A 44 7.394 5.281 -11.757 1.00 0.00 N ATOM 608 CA VAL A 44 6.310 4.379 -11.387 1.00 0.00 C ATOM 609 C VAL A 44 5.152 4.478 -12.373 1.00 0.00 C ATOM 610 O VAL A 44 4.900 5.537 -12.948 1.00 0.00 O ATOM 611 CB VAL A 44 5.789 4.680 -9.969 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.639 3.750 -9.614 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.914 4.562 -8.952 1.00 0.00 C ATOM 0 H VAL A 44 7.204 6.266 -11.574 1.00 0.00 H new ATOM 0 HA VAL A 44 6.718 3.368 -11.410 1.00 0.00 H new ATOM 0 HB VAL A 44 5.416 5.704 -9.947 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.284 3.978 -8.609 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.826 3.889 -10.326 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.982 2.716 -9.652 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.528 4.778 -7.956 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.319 3.550 -8.973 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.703 5.273 -9.198 1.00 0.00 H new ATOM 623 N VAL A 45 4.449 3.366 -12.566 1.00 0.00 N ATOM 624 CA VAL A 45 3.316 3.327 -13.482 1.00 0.00 C ATOM 625 C VAL A 45 2.061 2.817 -12.783 1.00 0.00 C ATOM 626 O VAL A 45 2.115 1.949 -11.912 1.00 0.00 O ATOM 627 CB VAL A 45 3.610 2.433 -14.701 1.00 0.00 C ATOM 628 CG1 VAL A 45 4.839 2.933 -15.446 1.00 0.00 C ATOM 629 CG2 VAL A 45 3.792 0.986 -14.268 1.00 0.00 C ATOM 0 H VAL A 45 4.645 2.480 -12.100 1.00 0.00 H new ATOM 0 HA VAL A 45 3.149 4.349 -13.822 1.00 0.00 H new ATOM 0 HB VAL A 45 2.758 2.482 -15.379 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.031 2.289 -16.304 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.666 3.953 -15.789 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.701 2.916 -14.779 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.999 0.368 -15.142 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.626 0.917 -13.569 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.882 0.634 -13.782 1.00 0.00 H new ATOM 639 N PRO A 46 0.902 3.368 -13.172 1.00 0.00 N ATOM 640 CA PRO A 46 -0.390 2.983 -12.596 1.00 0.00 C ATOM 641 C PRO A 46 -0.810 1.575 -13.002 1.00 0.00 C ATOM 642 O PRO A 46 -1.013 1.293 -14.184 1.00 0.00 O ATOM 643 CB PRO A 46 -1.359 4.018 -13.174 1.00 0.00 C ATOM 644 CG PRO A 46 -0.721 4.466 -14.444 1.00 0.00 C ATOM 645 CD PRO A 46 0.762 4.408 -14.205 1.00 0.00 C ATOM 0 HA PRO A 46 -0.362 2.967 -11.506 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.341 3.582 -13.357 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.503 4.852 -12.487 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.008 3.820 -15.274 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.035 5.477 -14.703 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.305 4.147 -15.113 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.152 5.367 -13.865 1.00 0.00 H new ATOM 653 N LEU A 47 -0.939 0.694 -12.017 1.00 0.00 N ATOM 654 CA LEU A 47 -1.336 -0.687 -12.272 1.00 0.00 C ATOM 655 C LEU A 47 -2.849 -0.798 -12.434 1.00 0.00 C ATOM 656 O LEU A 47 -3.571 0.190 -12.300 1.00 0.00 O ATOM 657 CB LEU A 47 -0.866 -1.592 -11.132 1.00 0.00 C ATOM 658 CG LEU A 47 0.634 -1.883 -11.080 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.986 -2.647 -9.814 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.070 -2.660 -12.314 1.00 0.00 C ATOM 0 H LEU A 47 -0.775 0.911 -11.034 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.865 -1.009 -13.201 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.160 -1.135 -10.187 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.397 -2.541 -11.206 1.00 0.00 H new ATOM 0 HG LEU A 47 1.169 -0.933 -11.066 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.058 -2.845 -9.795 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.711 -2.053 -8.942 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.442 -3.591 -9.796 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.140 -2.858 -12.260 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.528 -3.605 -12.360 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.854 -2.074 -13.208 1.00 0.00 H new ATOM 672 N SER A 48 -3.321 -2.006 -12.722 1.00 0.00 N ATOM 673 CA SER A 48 -4.748 -2.246 -12.903 1.00 0.00 C ATOM 674 C SER A 48 -5.423 -1.041 -13.552 1.00 0.00 C ATOM 675 O SER A 48 -6.494 -0.611 -13.125 1.00 0.00 O ATOM 676 CB SER A 48 -5.410 -2.554 -11.559 1.00 0.00 C ATOM 677 OG SER A 48 -5.175 -1.515 -10.625 1.00 0.00 O ATOM 0 H SER A 48 -2.736 -2.834 -12.835 1.00 0.00 H new ATOM 0 HA SER A 48 -4.866 -3.106 -13.563 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.483 -2.685 -11.700 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.023 -3.494 -11.167 1.00 0.00 H new ATOM 0 HG SER A 48 -5.610 -1.735 -9.775 1.00 0.00 H new ATOM 683 N GLY A 49 -4.787 -0.500 -14.587 1.00 0.00 N ATOM 684 CA GLY A 49 -5.339 0.650 -15.278 1.00 0.00 C ATOM 685 C GLY A 49 -4.693 1.951 -14.847 1.00 0.00 C ATOM 686 O GLY A 49 -4.187 2.078 -13.732 1.00 0.00 O ATOM 0 H GLY A 49 -3.899 -0.838 -14.959 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.208 0.522 -16.352 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.412 0.701 -15.092 1.00 0.00 H new ATOM 690 N PRO A 50 -4.703 2.947 -15.745 1.00 0.00 N ATOM 691 CA PRO A 50 -4.116 4.263 -15.474 1.00 0.00 C ATOM 692 C PRO A 50 -4.915 5.053 -14.443 1.00 0.00 C ATOM 693 O PRO A 50 -5.918 4.570 -13.918 1.00 0.00 O ATOM 694 CB PRO A 50 -4.164 4.960 -16.836 1.00 0.00 C ATOM 695 CG PRO A 50 -5.281 4.295 -17.563 1.00 0.00 C ATOM 696 CD PRO A 50 -5.288 2.866 -17.094 1.00 0.00 C ATOM 0 HA PRO A 50 -3.113 4.183 -15.056 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -4.344 6.030 -16.727 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.221 4.848 -17.371 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -6.232 4.781 -17.346 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -5.133 4.351 -18.641 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -6.298 2.456 -17.070 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -4.699 2.225 -17.750 1.00 0.00 H new ATOM 704 N SER A 51 -4.464 6.271 -14.158 1.00 0.00 N ATOM 705 CA SER A 51 -5.135 7.126 -13.187 1.00 0.00 C ATOM 706 C SER A 51 -6.518 7.533 -13.686 1.00 0.00 C ATOM 707 O SER A 51 -6.669 8.009 -14.811 1.00 0.00 O ATOM 708 CB SER A 51 -4.294 8.374 -12.907 1.00 0.00 C ATOM 709 OG SER A 51 -3.296 8.109 -11.937 1.00 0.00 O ATOM 0 H SER A 51 -3.637 6.687 -14.586 1.00 0.00 H new ATOM 0 HA SER A 51 -5.253 6.561 -12.262 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.826 8.716 -13.830 1.00 0.00 H new ATOM 0 HB3 SER A 51 -4.939 9.181 -12.559 1.00 0.00 H new ATOM 0 HG SER A 51 -2.771 8.921 -11.777 1.00 0.00 H new ATOM 715 N SER A 52 -7.526 7.342 -12.840 1.00 0.00 N ATOM 716 CA SER A 52 -8.898 7.685 -13.196 1.00 0.00 C ATOM 717 C SER A 52 -9.050 9.191 -13.385 1.00 0.00 C ATOM 718 O SER A 52 -8.366 9.982 -12.737 1.00 0.00 O ATOM 719 CB SER A 52 -9.864 7.195 -12.116 1.00 0.00 C ATOM 720 OG SER A 52 -10.094 5.802 -12.231 1.00 0.00 O ATOM 0 H SER A 52 -7.418 6.952 -11.904 1.00 0.00 H new ATOM 0 HA SER A 52 -9.137 7.193 -14.139 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.456 7.419 -11.130 1.00 0.00 H new ATOM 0 HB3 SER A 52 -10.810 7.731 -12.199 1.00 0.00 H new ATOM 0 HG SER A 52 -10.713 5.514 -11.528 1.00 0.00 H new ATOM 726 N GLY A 53 -9.953 9.581 -14.280 1.00 0.00 N ATOM 727 CA GLY A 53 -10.179 10.990 -14.540 1.00 0.00 C ATOM 728 C GLY A 53 -11.653 11.344 -14.577 1.00 0.00 C ATOM 729 O GLY A 53 -12.429 10.610 -15.187 1.00 0.00 O ATOM 0 H GLY A 53 -10.532 8.946 -14.829 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.686 11.582 -13.769 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.720 11.259 -15.491 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 3.979 1.088 -0.091 1.00 0.00 ZN HETATM 735 ZN ZN A 401 11.151 3.030 -6.940 1.00 0.00 ZN