USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 306 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.0211 (180deg=0) USER MOD Single : A 2 SER OG : rot 49:sc= 0.354 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -117:sc= -0.0935 (180deg=-1.38) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.215 K(o=-0.21,f=-0.76) USER MOD Single : A 14 GLN : amide:sc= -0.413 X(o=-0.41,f=-0.85) USER MOD Single : A 16 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.045) USER MOD Single : A 23 THR OG1 : rot -67:sc= 0.733 USER MOD Single : A 25 LYS NZ :NH3+ -114:sc= -0.0265 (180deg=-0.714) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -5.79! C(o=-5.8!,f=-6!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 30 GLN : amide:sc= -1.22 K(o=-1.2,f=-5.3!) USER MOD Single : A 32 GLN : amide:sc=-0.000761 X(o=-0.00076,f=-0.24) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.996 -10.964 3.589 1.00 0.00 N ATOM 2 CA GLY A 1 10.209 -12.201 2.860 1.00 0.00 C ATOM 3 C GLY A 1 8.990 -12.621 2.062 1.00 0.00 C ATOM 4 O GLY A 1 8.254 -11.777 1.551 1.00 0.00 O ATOM 0 H1 GLY A 1 10.861 -10.387 3.554 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.211 -10.437 3.156 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.764 -11.180 4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.057 -12.080 2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.470 -12.993 3.562 1.00 0.00 H new ATOM 8 N SER A 2 8.777 -13.928 1.954 1.00 0.00 N ATOM 9 CA SER A 2 7.642 -14.458 1.208 1.00 0.00 C ATOM 10 C SER A 2 6.333 -14.182 1.941 1.00 0.00 C ATOM 11 O SER A 2 5.827 -15.033 2.674 1.00 0.00 O ATOM 12 CB SER A 2 7.808 -15.963 0.986 1.00 0.00 C ATOM 13 OG SER A 2 8.061 -16.633 2.209 1.00 0.00 O ATOM 0 H SER A 2 9.375 -14.640 2.374 1.00 0.00 H new ATOM 0 HA SER A 2 7.609 -13.957 0.241 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.907 -16.368 0.525 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.629 -16.143 0.292 1.00 0.00 H new ATOM 0 HG SER A 2 7.407 -16.346 2.880 1.00 0.00 H new ATOM 19 N SER A 3 5.789 -12.987 1.738 1.00 0.00 N ATOM 20 CA SER A 3 4.540 -12.595 2.383 1.00 0.00 C ATOM 21 C SER A 3 3.996 -11.306 1.775 1.00 0.00 C ATOM 22 O SER A 3 4.726 -10.331 1.603 1.00 0.00 O ATOM 23 CB SER A 3 4.753 -12.413 3.887 1.00 0.00 C ATOM 24 OG SER A 3 3.559 -12.669 4.605 1.00 0.00 O ATOM 0 H SER A 3 6.193 -12.273 1.132 1.00 0.00 H new ATOM 0 HA SER A 3 3.811 -13.389 2.220 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.539 -13.086 4.230 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.092 -11.397 4.089 1.00 0.00 H new ATOM 0 HG SER A 3 3.721 -12.548 5.564 1.00 0.00 H new ATOM 30 N GLY A 4 2.706 -11.310 1.451 1.00 0.00 N ATOM 31 CA GLY A 4 2.085 -10.136 0.866 1.00 0.00 C ATOM 32 C GLY A 4 1.364 -9.288 1.895 1.00 0.00 C ATOM 33 O GLY A 4 1.883 -9.047 2.984 1.00 0.00 O ATOM 0 H GLY A 4 2.081 -12.105 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.847 -9.533 0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.378 -10.448 0.097 1.00 0.00 H new ATOM 37 N SER A 5 0.165 -8.833 1.548 1.00 0.00 N ATOM 38 CA SER A 5 -0.627 -8.001 2.448 1.00 0.00 C ATOM 39 C SER A 5 -1.663 -8.839 3.191 1.00 0.00 C ATOM 40 O SER A 5 -1.949 -9.974 2.810 1.00 0.00 O ATOM 41 CB SER A 5 -1.323 -6.886 1.666 1.00 0.00 C ATOM 42 OG SER A 5 -1.522 -5.742 2.478 1.00 0.00 O ATOM 0 H SER A 5 -0.280 -9.026 0.651 1.00 0.00 H new ATOM 0 HA SER A 5 0.048 -7.556 3.179 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.723 -6.619 0.796 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.283 -7.243 1.294 1.00 0.00 H new ATOM 0 HG SER A 5 -1.967 -5.043 1.955 1.00 0.00 H new ATOM 48 N SER A 6 -2.221 -8.271 4.255 1.00 0.00 N ATOM 49 CA SER A 6 -3.223 -8.965 5.056 1.00 0.00 C ATOM 50 C SER A 6 -4.222 -7.978 5.652 1.00 0.00 C ATOM 51 O SER A 6 -3.885 -6.828 5.929 1.00 0.00 O ATOM 52 CB SER A 6 -2.549 -9.764 6.173 1.00 0.00 C ATOM 53 OG SER A 6 -3.500 -10.511 6.911 1.00 0.00 O ATOM 0 H SER A 6 -1.996 -7.332 4.583 1.00 0.00 H new ATOM 0 HA SER A 6 -3.763 -9.651 4.403 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.806 -10.437 5.745 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.018 -9.085 6.840 1.00 0.00 H new ATOM 0 HG SER A 6 -3.044 -11.014 7.618 1.00 0.00 H new ATOM 59 N GLY A 7 -5.454 -8.438 5.848 1.00 0.00 N ATOM 60 CA GLY A 7 -6.484 -7.584 6.410 1.00 0.00 C ATOM 61 C GLY A 7 -7.334 -8.302 7.440 1.00 0.00 C ATOM 62 O GLY A 7 -6.861 -9.214 8.118 1.00 0.00 O ATOM 0 H GLY A 7 -5.757 -9.387 5.628 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.018 -6.713 6.871 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.124 -7.216 5.608 1.00 0.00 H new ATOM 66 N SER A 8 -8.592 -7.889 7.558 1.00 0.00 N ATOM 67 CA SER A 8 -9.508 -8.495 8.516 1.00 0.00 C ATOM 68 C SER A 8 -10.668 -9.180 7.800 1.00 0.00 C ATOM 69 O SER A 8 -11.048 -10.300 8.140 1.00 0.00 O ATOM 70 CB SER A 8 -10.044 -7.436 9.482 1.00 0.00 C ATOM 71 OG SER A 8 -9.088 -7.128 10.482 1.00 0.00 O ATOM 0 H SER A 8 -9.000 -7.137 7.002 1.00 0.00 H new ATOM 0 HA SER A 8 -8.958 -9.247 9.081 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.301 -6.532 8.930 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.961 -7.796 9.949 1.00 0.00 H new ATOM 0 HG SER A 8 -9.453 -6.448 11.086 1.00 0.00 H new ATOM 77 N SER A 9 -11.227 -8.497 6.806 1.00 0.00 N ATOM 78 CA SER A 9 -12.347 -9.037 6.043 1.00 0.00 C ATOM 79 C SER A 9 -12.100 -8.897 4.544 1.00 0.00 C ATOM 80 O SER A 9 -11.861 -9.883 3.846 1.00 0.00 O ATOM 81 CB SER A 9 -13.644 -8.323 6.426 1.00 0.00 C ATOM 82 OG SER A 9 -13.973 -8.558 7.784 1.00 0.00 O ATOM 0 H SER A 9 -10.923 -7.569 6.510 1.00 0.00 H new ATOM 0 HA SER A 9 -12.440 -10.097 6.281 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.538 -7.252 6.254 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.456 -8.669 5.787 1.00 0.00 H new ATOM 0 HG SER A 9 -14.805 -8.090 8.005 1.00 0.00 H new ATOM 88 N THR A 10 -12.160 -7.662 4.053 1.00 0.00 N ATOM 89 CA THR A 10 -11.944 -7.391 2.637 1.00 0.00 C ATOM 90 C THR A 10 -11.209 -6.072 2.436 1.00 0.00 C ATOM 91 O THR A 10 -11.057 -5.284 3.370 1.00 0.00 O ATOM 92 CB THR A 10 -13.276 -7.347 1.865 1.00 0.00 C ATOM 93 OG1 THR A 10 -14.203 -6.485 2.536 1.00 0.00 O ATOM 94 CG2 THR A 10 -13.874 -8.739 1.736 1.00 0.00 C ATOM 0 H THR A 10 -12.356 -6.834 4.616 1.00 0.00 H new ATOM 0 HA THR A 10 -11.334 -8.206 2.248 1.00 0.00 H new ATOM 0 HB THR A 10 -13.078 -6.960 0.865 1.00 0.00 H new ATOM 0 HG1 THR A 10 -15.047 -6.461 2.038 1.00 0.00 H new ATOM 0 HG21 THR A 10 -14.814 -8.682 1.187 1.00 0.00 H new ATOM 0 HG22 THR A 10 -13.179 -9.385 1.199 1.00 0.00 H new ATOM 0 HG23 THR A 10 -14.058 -9.149 2.729 1.00 0.00 H new ATOM 102 N LYS A 11 -10.753 -5.835 1.210 1.00 0.00 N ATOM 103 CA LYS A 11 -10.034 -4.609 0.885 1.00 0.00 C ATOM 104 C LYS A 11 -10.473 -4.065 -0.471 1.00 0.00 C ATOM 105 O LYS A 11 -10.738 -4.827 -1.400 1.00 0.00 O ATOM 106 CB LYS A 11 -8.526 -4.864 0.879 1.00 0.00 C ATOM 107 CG LYS A 11 -7.712 -3.689 0.364 1.00 0.00 C ATOM 108 CD LYS A 11 -6.424 -4.151 -0.297 1.00 0.00 C ATOM 109 CE LYS A 11 -6.681 -4.708 -1.689 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.155 -3.655 -2.630 1.00 0.00 N ATOM 0 H LYS A 11 -10.869 -6.476 0.425 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.268 -3.867 1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.202 -5.103 1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.316 -5.738 0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.305 -3.120 -0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.478 -3.017 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.727 -3.316 -0.361 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.951 -4.915 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.765 -5.155 -2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.424 -5.503 -1.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.116 -3.885 -2.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.164 -2.735 -2.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.516 -3.609 -3.449 1.00 0.00 H new ATOM 124 N SER A 12 -10.546 -2.742 -0.577 1.00 0.00 N ATOM 125 CA SER A 12 -10.955 -2.096 -1.819 1.00 0.00 C ATOM 126 C SER A 12 -9.845 -1.197 -2.355 1.00 0.00 C ATOM 127 O SER A 12 -9.657 -1.078 -3.566 1.00 0.00 O ATOM 128 CB SER A 12 -12.228 -1.277 -1.598 1.00 0.00 C ATOM 129 OG SER A 12 -13.244 -2.065 -1.001 1.00 0.00 O ATOM 0 H SER A 12 -10.327 -2.097 0.182 1.00 0.00 H new ATOM 0 HA SER A 12 -11.156 -2.874 -2.555 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.007 -0.420 -0.962 1.00 0.00 H new ATOM 0 HB3 SER A 12 -12.581 -0.884 -2.551 1.00 0.00 H new ATOM 0 HG SER A 12 -14.047 -1.518 -0.869 1.00 0.00 H new ATOM 135 N HIS A 13 -9.113 -0.565 -1.444 1.00 0.00 N ATOM 136 CA HIS A 13 -8.020 0.324 -1.823 1.00 0.00 C ATOM 137 C HIS A 13 -6.687 -0.197 -1.294 1.00 0.00 C ATOM 138 O HIS A 13 -6.582 -0.590 -0.133 1.00 0.00 O ATOM 139 CB HIS A 13 -8.276 1.736 -1.294 1.00 0.00 C ATOM 140 CG HIS A 13 -9.713 2.152 -1.368 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.247 2.823 -2.447 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.729 1.987 -0.489 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.529 3.055 -2.228 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.846 2.557 -1.047 1.00 0.00 N ATOM 0 H HIS A 13 -9.256 -0.652 -0.438 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.971 0.355 -2.911 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.943 1.793 -0.258 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.672 2.443 -1.862 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.671 1.498 0.472 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.203 3.565 -2.900 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.771 2.590 -0.619 1.00 0.00 H new ATOM 152 N GLN A 14 -5.674 -0.196 -2.154 1.00 0.00 N ATOM 153 CA GLN A 14 -4.349 -0.670 -1.773 1.00 0.00 C ATOM 154 C GLN A 14 -3.288 0.387 -2.061 1.00 0.00 C ATOM 155 O GLN A 14 -3.441 1.203 -2.971 1.00 0.00 O ATOM 156 CB GLN A 14 -4.012 -1.963 -2.518 1.00 0.00 C ATOM 157 CG GLN A 14 -2.591 -2.449 -2.283 1.00 0.00 C ATOM 158 CD GLN A 14 -2.160 -3.500 -3.286 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.972 -4.005 -4.062 1.00 0.00 O ATOM 160 NE2 GLN A 14 -0.875 -3.835 -3.278 1.00 0.00 N ATOM 0 H GLN A 14 -5.745 0.128 -3.119 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.357 -0.868 -0.701 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.709 -2.742 -2.210 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.161 -1.806 -3.586 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.908 -1.601 -2.335 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.513 -2.860 -1.276 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.236 -3.391 -2.618 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.527 -4.536 -3.932 1.00 0.00 H new ATOM 169 N CYS A 15 -2.213 0.368 -1.280 1.00 0.00 N ATOM 170 CA CYS A 15 -1.127 1.326 -1.451 1.00 0.00 C ATOM 171 C CYS A 15 -0.175 0.878 -2.556 1.00 0.00 C ATOM 172 O CYS A 15 -0.175 -0.287 -2.956 1.00 0.00 O ATOM 173 CB CYS A 15 -0.359 1.495 -0.138 1.00 0.00 C ATOM 174 SG CYS A 15 0.809 2.893 -0.136 1.00 0.00 S ATOM 0 H CYS A 15 -2.071 -0.300 -0.523 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.561 2.284 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.074 1.631 0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.190 0.577 0.071 1.00 0.00 H new ATOM 179 N HIS A 16 0.635 1.811 -3.046 1.00 0.00 N ATOM 180 CA HIS A 16 1.593 1.513 -4.104 1.00 0.00 C ATOM 181 C HIS A 16 3.024 1.689 -3.607 1.00 0.00 C ATOM 182 O HIS A 16 3.967 1.176 -4.209 1.00 0.00 O ATOM 183 CB HIS A 16 1.345 2.415 -5.314 1.00 0.00 C ATOM 184 CG HIS A 16 1.810 1.822 -6.608 1.00 0.00 C ATOM 185 ND1 HIS A 16 2.228 2.584 -7.679 1.00 0.00 N ATOM 186 CD2 HIS A 16 1.923 0.531 -7.001 1.00 0.00 C ATOM 187 CE1 HIS A 16 2.576 1.789 -8.674 1.00 0.00 C ATOM 188 NE2 HIS A 16 2.401 0.538 -8.288 1.00 0.00 N ATOM 0 H HIS A 16 0.647 2.780 -2.727 1.00 0.00 H new ATOM 0 HA HIS A 16 1.457 0.473 -4.402 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.279 2.629 -5.384 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.852 3.367 -5.157 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.682 -0.341 -6.412 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.941 2.107 -9.639 1.00 0.00 H new ATOM 0 HE2 HIS A 16 2.590 -0.289 -8.854 1.00 0.00 H new ATOM 196 N GLU A 17 3.178 2.419 -2.507 1.00 0.00 N ATOM 197 CA GLU A 17 4.495 2.664 -1.932 1.00 0.00 C ATOM 198 C GLU A 17 4.989 1.442 -1.162 1.00 0.00 C ATOM 199 O GLU A 17 6.166 1.087 -1.228 1.00 0.00 O ATOM 200 CB GLU A 17 4.453 3.881 -1.005 1.00 0.00 C ATOM 201 CG GLU A 17 3.713 5.070 -1.594 1.00 0.00 C ATOM 202 CD GLU A 17 4.361 5.590 -2.863 1.00 0.00 C ATOM 203 OE1 GLU A 17 4.292 4.891 -3.895 1.00 0.00 O ATOM 204 OE2 GLU A 17 4.938 6.697 -2.822 1.00 0.00 O ATOM 0 H GLU A 17 2.408 2.851 -1.997 1.00 0.00 H new ATOM 0 HA GLU A 17 5.188 2.862 -2.749 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.977 3.596 -0.067 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.473 4.181 -0.767 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.683 4.783 -1.808 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.674 5.871 -0.856 1.00 0.00 H new ATOM 211 N CYS A 18 4.080 0.803 -0.433 1.00 0.00 N ATOM 212 CA CYS A 18 4.421 -0.378 0.350 1.00 0.00 C ATOM 213 C CYS A 18 3.578 -1.576 -0.077 1.00 0.00 C ATOM 214 O CYS A 18 4.044 -2.714 -0.063 1.00 0.00 O ATOM 215 CB CYS A 18 4.218 -0.103 1.842 1.00 0.00 C ATOM 216 SG CYS A 18 2.498 0.284 2.299 1.00 0.00 S ATOM 0 H CYS A 18 3.101 1.084 -0.368 1.00 0.00 H new ATOM 0 HA CYS A 18 5.470 -0.612 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.546 -0.974 2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.857 0.729 2.137 1.00 0.00 H new ATOM 221 N GLY A 19 2.331 -1.310 -0.456 1.00 0.00 N ATOM 222 CA GLY A 19 1.442 -2.375 -0.882 1.00 0.00 C ATOM 223 C GLY A 19 0.460 -2.778 0.200 1.00 0.00 C ATOM 224 O GLY A 19 -0.066 -3.891 0.187 1.00 0.00 O ATOM 0 H GLY A 19 1.921 -0.376 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.892 -2.053 -1.766 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.033 -3.243 -1.173 1.00 0.00 H new ATOM 228 N ARG A 20 0.214 -1.872 1.141 1.00 0.00 N ATOM 229 CA ARG A 20 -0.708 -2.141 2.238 1.00 0.00 C ATOM 230 C ARG A 20 -2.154 -2.119 1.749 1.00 0.00 C ATOM 231 O ARG A 20 -2.445 -1.624 0.662 1.00 0.00 O ATOM 232 CB ARG A 20 -0.520 -1.112 3.354 1.00 0.00 C ATOM 233 CG ARG A 20 0.507 -1.525 4.396 1.00 0.00 C ATOM 234 CD ARG A 20 0.441 -0.633 5.626 1.00 0.00 C ATOM 235 NE ARG A 20 1.149 -1.216 6.763 1.00 0.00 N ATOM 236 CZ ARG A 20 0.687 -2.242 7.469 1.00 0.00 C ATOM 237 NH1 ARG A 20 -0.476 -2.796 7.157 1.00 0.00 N ATOM 238 NH2 ARG A 20 1.390 -2.717 8.490 1.00 0.00 N ATOM 0 H ARG A 20 0.640 -0.946 1.166 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.489 -3.135 2.629 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.217 -0.162 2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.478 -0.944 3.847 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.335 -2.561 4.687 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.506 -1.477 3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.871 0.341 5.391 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.601 -0.464 5.896 1.00 0.00 H new ATOM 0 HE ARG A 20 2.047 -0.813 7.029 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.019 -2.435 6.373 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.828 -3.584 7.701 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.286 -2.294 8.733 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.034 -3.505 9.031 1.00 0.00 H new ATOM 252 N GLY A 21 -3.056 -2.660 2.562 1.00 0.00 N ATOM 253 CA GLY A 21 -4.460 -2.693 2.196 1.00 0.00 C ATOM 254 C GLY A 21 -5.340 -1.983 3.205 1.00 0.00 C ATOM 255 O GLY A 21 -5.216 -2.203 4.411 1.00 0.00 O ATOM 0 H GLY A 21 -2.840 -3.076 3.468 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.588 -2.230 1.218 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.783 -3.730 2.103 1.00 0.00 H new ATOM 259 N PHE A 22 -6.230 -1.128 2.714 1.00 0.00 N ATOM 260 CA PHE A 22 -7.132 -0.380 3.582 1.00 0.00 C ATOM 261 C PHE A 22 -8.561 -0.425 3.049 1.00 0.00 C ATOM 262 O PHE A 22 -8.824 -0.039 1.909 1.00 0.00 O ATOM 263 CB PHE A 22 -6.667 1.072 3.707 1.00 0.00 C ATOM 264 CG PHE A 22 -5.247 1.209 4.177 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.946 1.182 5.529 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.214 1.364 3.267 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.640 1.307 5.965 1.00 0.00 C ATOM 268 CE2 PHE A 22 -2.907 1.489 3.697 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.619 1.462 5.048 1.00 0.00 C ATOM 0 H PHE A 22 -6.346 -0.936 1.719 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.116 -0.845 4.568 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.770 1.562 2.739 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.323 1.597 4.401 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.741 1.062 6.251 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.433 1.387 2.210 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.418 1.283 7.022 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.111 1.608 2.977 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.598 1.562 5.386 1.00 0.00 H new ATOM 279 N THR A 23 -9.483 -0.899 3.881 1.00 0.00 N ATOM 280 CA THR A 23 -10.885 -0.996 3.494 1.00 0.00 C ATOM 281 C THR A 23 -11.467 0.379 3.186 1.00 0.00 C ATOM 282 O THR A 23 -12.086 0.582 2.141 1.00 0.00 O ATOM 283 CB THR A 23 -11.727 -1.662 4.598 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.166 -2.933 4.944 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.167 -1.845 4.144 1.00 0.00 C ATOM 0 H THR A 23 -9.284 -1.222 4.828 1.00 0.00 H new ATOM 0 HA THR A 23 -10.923 -1.613 2.596 1.00 0.00 H new ATOM 0 HB THR A 23 -11.718 -1.011 5.473 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.264 -3.550 4.189 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.742 -2.317 4.940 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.601 -0.873 3.910 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.191 -2.476 3.256 1.00 0.00 H new ATOM 293 N LEU A 24 -11.263 1.320 4.101 1.00 0.00 N ATOM 294 CA LEU A 24 -11.768 2.678 3.927 1.00 0.00 C ATOM 295 C LEU A 24 -10.797 3.518 3.102 1.00 0.00 C ATOM 296 O LEU A 24 -9.589 3.501 3.338 1.00 0.00 O ATOM 297 CB LEU A 24 -11.999 3.336 5.288 1.00 0.00 C ATOM 298 CG LEU A 24 -13.132 2.751 6.132 1.00 0.00 C ATOM 299 CD1 LEU A 24 -12.680 1.472 6.820 1.00 0.00 C ATOM 300 CD2 LEU A 24 -13.615 3.768 7.156 1.00 0.00 C ATOM 0 H LEU A 24 -10.752 1.168 4.971 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.716 2.621 3.392 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.075 3.272 5.862 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.202 4.395 5.128 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.964 2.509 5.470 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.499 1.070 7.416 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.385 0.740 6.069 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.831 1.688 7.469 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.421 3.334 7.747 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.790 4.042 7.813 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.980 4.657 6.642 1.00 0.00 H new ATOM 312 N LYS A 25 -11.334 4.253 2.134 1.00 0.00 N ATOM 313 CA LYS A 25 -10.518 5.103 1.276 1.00 0.00 C ATOM 314 C LYS A 25 -9.726 6.112 2.103 1.00 0.00 C ATOM 315 O LYS A 25 -8.577 6.422 1.788 1.00 0.00 O ATOM 316 CB LYS A 25 -11.399 5.838 0.263 1.00 0.00 C ATOM 317 CG LYS A 25 -10.629 6.787 -0.638 1.00 0.00 C ATOM 318 CD LYS A 25 -9.829 6.034 -1.687 1.00 0.00 C ATOM 319 CE LYS A 25 -8.708 6.891 -2.255 1.00 0.00 C ATOM 320 NZ LYS A 25 -7.714 7.267 -1.212 1.00 0.00 N ATOM 0 H LYS A 25 -12.332 4.277 1.924 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.814 4.466 0.741 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.917 5.104 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.163 6.400 0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.324 7.468 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.957 7.397 -0.035 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.409 5.130 -1.246 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.491 5.718 -2.493 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.206 6.348 -3.056 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.129 7.794 -2.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.744 8.295 -1.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.941 6.777 -0.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.761 6.992 -1.525 1.00 0.00 H new ATOM 334 N SER A 26 -10.348 6.619 3.163 1.00 0.00 N ATOM 335 CA SER A 26 -9.702 7.594 4.033 1.00 0.00 C ATOM 336 C SER A 26 -8.447 7.006 4.671 1.00 0.00 C ATOM 337 O SER A 26 -7.404 7.658 4.732 1.00 0.00 O ATOM 338 CB SER A 26 -10.672 8.057 5.123 1.00 0.00 C ATOM 339 OG SER A 26 -11.778 8.743 4.563 1.00 0.00 O ATOM 0 H SER A 26 -11.298 6.371 3.439 1.00 0.00 H new ATOM 0 HA SER A 26 -9.412 8.451 3.425 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.024 7.196 5.691 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.152 8.710 5.824 1.00 0.00 H new ATOM 0 HG SER A 26 -12.384 9.027 5.279 1.00 0.00 H new ATOM 345 N HIS A 27 -8.555 5.769 5.144 1.00 0.00 N ATOM 346 CA HIS A 27 -7.429 5.091 5.777 1.00 0.00 C ATOM 347 C HIS A 27 -6.201 5.119 4.872 1.00 0.00 C ATOM 348 O HIS A 27 -5.151 5.642 5.249 1.00 0.00 O ATOM 349 CB HIS A 27 -7.799 3.646 6.111 1.00 0.00 C ATOM 350 CG HIS A 27 -8.705 3.517 7.296 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.586 2.470 7.460 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.862 4.312 8.381 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.247 2.626 8.593 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.826 3.737 9.171 1.00 0.00 N ATOM 0 H HIS A 27 -9.411 5.215 5.101 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.190 5.619 6.700 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.282 3.194 5.244 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.886 3.080 6.299 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.328 5.228 8.586 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.003 1.959 8.981 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.163 4.107 10.060 1.00 0.00 H new ATOM 362 N LEU A 28 -6.338 4.552 3.679 1.00 0.00 N ATOM 363 CA LEU A 28 -5.239 4.511 2.720 1.00 0.00 C ATOM 364 C LEU A 28 -4.644 5.900 2.514 1.00 0.00 C ATOM 365 O LEU A 28 -3.427 6.073 2.526 1.00 0.00 O ATOM 366 CB LEU A 28 -5.724 3.947 1.383 1.00 0.00 C ATOM 367 CG LEU A 28 -4.806 4.184 0.183 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.556 3.325 0.289 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.544 3.898 -1.117 1.00 0.00 C ATOM 0 H LEU A 28 -7.199 4.114 3.352 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.463 3.860 3.122 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.871 2.873 1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.699 4.381 1.161 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.503 5.231 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.915 3.507 -0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.017 3.578 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.839 2.273 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.876 4.072 -1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.877 2.860 -1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.409 4.557 -1.197 1.00 0.00 H new ATOM 381 N ASN A 29 -5.513 6.888 2.326 1.00 0.00 N ATOM 382 CA ASN A 29 -5.074 8.263 2.119 1.00 0.00 C ATOM 383 C ASN A 29 -4.232 8.748 3.295 1.00 0.00 C ATOM 384 O ASN A 29 -3.097 9.191 3.117 1.00 0.00 O ATOM 385 CB ASN A 29 -6.281 9.183 1.928 1.00 0.00 C ATOM 386 CG ASN A 29 -5.923 10.464 1.199 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.328 10.432 0.121 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.284 11.599 1.785 1.00 0.00 N ATOM 0 H ASN A 29 -6.525 6.762 2.313 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.459 8.290 1.219 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.053 8.654 1.369 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.705 9.429 2.902 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.070 12.492 1.342 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.776 11.578 2.678 1.00 0.00 H new ATOM 395 N GLN A 30 -4.796 8.661 4.495 1.00 0.00 N ATOM 396 CA GLN A 30 -4.096 9.091 5.701 1.00 0.00 C ATOM 397 C GLN A 30 -2.854 8.240 5.942 1.00 0.00 C ATOM 398 O GLN A 30 -2.025 8.561 6.794 1.00 0.00 O ATOM 399 CB GLN A 30 -5.027 9.010 6.912 1.00 0.00 C ATOM 400 CG GLN A 30 -4.302 9.108 8.244 1.00 0.00 C ATOM 401 CD GLN A 30 -3.560 10.420 8.409 1.00 0.00 C ATOM 402 OE1 GLN A 30 -3.548 11.258 7.507 1.00 0.00 O ATOM 403 NE2 GLN A 30 -2.935 10.605 9.566 1.00 0.00 N ATOM 0 H GLN A 30 -5.735 8.297 4.659 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.783 10.126 5.560 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.763 9.812 6.848 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.576 8.069 6.875 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.022 8.998 9.055 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.596 8.282 8.331 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.971 9.884 10.286 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.419 11.468 9.734 1.00 0.00 H new ATOM 412 N HIS A 31 -2.730 7.154 5.186 1.00 0.00 N ATOM 413 CA HIS A 31 -1.588 6.257 5.318 1.00 0.00 C ATOM 414 C HIS A 31 -0.446 6.693 4.405 1.00 0.00 C ATOM 415 O HIS A 31 0.719 6.670 4.800 1.00 0.00 O ATOM 416 CB HIS A 31 -1.999 4.821 4.989 1.00 0.00 C ATOM 417 CG HIS A 31 -0.870 3.975 4.486 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.070 3.404 5.317 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.535 3.602 3.229 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.937 2.719 4.593 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.592 2.822 3.322 1.00 0.00 N ATOM 0 H HIS A 31 -3.406 6.874 4.476 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.241 6.300 6.351 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.419 4.358 5.882 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.789 4.841 4.239 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.093 3.496 6.333 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.057 3.868 2.322 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.784 2.168 4.975 1.00 0.00 H new ATOM 429 N GLN A 32 -0.790 7.090 3.184 1.00 0.00 N ATOM 430 CA GLN A 32 0.208 7.530 2.215 1.00 0.00 C ATOM 431 C GLN A 32 1.007 8.711 2.756 1.00 0.00 C ATOM 432 O GLN A 32 2.032 9.091 2.188 1.00 0.00 O ATOM 433 CB GLN A 32 -0.466 7.916 0.897 1.00 0.00 C ATOM 434 CG GLN A 32 -0.660 6.745 -0.053 1.00 0.00 C ATOM 435 CD GLN A 32 -1.328 7.151 -1.351 1.00 0.00 C ATOM 436 OE1 GLN A 32 -0.997 8.182 -1.937 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.276 6.341 -1.808 1.00 0.00 N ATOM 0 H GLN A 32 -1.751 7.116 2.842 1.00 0.00 H new ATOM 0 HA GLN A 32 0.894 6.702 2.035 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.436 8.363 1.112 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.134 8.679 0.402 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.309 6.296 -0.272 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.262 5.980 0.437 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.519 5.496 -1.290 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.761 6.563 -2.677 1.00 0.00 H new ATOM 446 N ARG A 33 0.533 9.287 3.856 1.00 0.00 N ATOM 447 CA ARG A 33 1.203 10.425 4.472 1.00 0.00 C ATOM 448 C ARG A 33 2.588 10.033 4.977 1.00 0.00 C ATOM 449 O ARG A 33 3.440 10.890 5.213 1.00 0.00 O ATOM 450 CB ARG A 33 0.364 10.975 5.627 1.00 0.00 C ATOM 451 CG ARG A 33 -1.107 11.144 5.284 1.00 0.00 C ATOM 452 CD ARG A 33 -1.293 11.652 3.863 1.00 0.00 C ATOM 453 NE ARG A 33 -0.802 13.018 3.701 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.437 14.087 4.166 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.582 13.950 4.820 1.00 0.00 N ATOM 456 NH2 ARG A 33 -0.926 15.298 3.979 1.00 0.00 N ATOM 0 H ARG A 33 -0.313 8.984 4.339 1.00 0.00 H new ATOM 0 HA ARG A 33 1.318 11.200 3.714 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.454 10.305 6.482 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.770 11.939 5.933 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.621 10.190 5.401 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.567 11.841 5.984 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.768 10.994 3.171 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.350 11.613 3.600 1.00 0.00 H new ATOM 0 HE ARG A 33 0.077 13.158 3.203 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.977 13.021 4.967 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.068 14.773 5.176 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.045 15.408 3.478 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.415 16.119 4.337 1.00 0.00 H new ATOM 470 N ILE A 34 2.806 8.732 5.141 1.00 0.00 N ATOM 471 CA ILE A 34 4.087 8.227 5.618 1.00 0.00 C ATOM 472 C ILE A 34 5.103 8.148 4.484 1.00 0.00 C ATOM 473 O ILE A 34 6.309 8.255 4.708 1.00 0.00 O ATOM 474 CB ILE A 34 3.940 6.834 6.258 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.908 5.752 5.176 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.682 6.773 7.112 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.539 4.382 5.701 1.00 0.00 C ATOM 0 H ILE A 34 2.112 8.009 4.950 1.00 0.00 H new ATOM 0 HA ILE A 34 4.442 8.929 6.373 1.00 0.00 H new ATOM 0 HB ILE A 34 4.802 6.654 6.901 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.193 6.041 4.405 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.887 5.698 4.699 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.592 5.782 7.557 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.742 7.522 7.902 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.810 6.971 6.489 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.536 3.666 4.879 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.267 4.071 6.450 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.548 4.420 6.152 1.00 0.00 H new ATOM 489 N HIS A 35 4.608 7.962 3.264 1.00 0.00 N ATOM 490 CA HIS A 35 5.472 7.871 2.093 1.00 0.00 C ATOM 491 C HIS A 35 5.690 9.247 1.471 1.00 0.00 C ATOM 492 O HIS A 35 6.731 9.510 0.867 1.00 0.00 O ATOM 493 CB HIS A 35 4.868 6.921 1.059 1.00 0.00 C ATOM 494 CG HIS A 35 4.458 5.598 1.629 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.347 4.724 2.219 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.244 5.002 1.698 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.698 3.647 2.625 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.421 3.791 2.321 1.00 0.00 N ATOM 0 H HIS A 35 3.612 7.871 3.061 1.00 0.00 H new ATOM 0 HA HIS A 35 6.437 7.479 2.414 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.999 7.397 0.605 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.593 6.755 0.263 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.349 4.884 2.325 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.311 5.404 1.332 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.137 2.794 3.121 1.00 0.00 H new ATOM 506 N THR A 36 4.701 10.123 1.621 1.00 0.00 N ATOM 507 CA THR A 36 4.784 11.471 1.073 1.00 0.00 C ATOM 508 C THR A 36 5.840 12.296 1.799 1.00 0.00 C ATOM 509 O THR A 36 6.397 13.240 1.240 1.00 0.00 O ATOM 510 CB THR A 36 3.429 12.198 1.163 1.00 0.00 C ATOM 511 OG1 THR A 36 3.358 13.226 0.169 1.00 0.00 O ATOM 512 CG2 THR A 36 3.232 12.806 2.543 1.00 0.00 C ATOM 0 H THR A 36 3.833 9.923 2.118 1.00 0.00 H new ATOM 0 HA THR A 36 5.065 11.369 0.025 1.00 0.00 H new ATOM 0 HB THR A 36 2.638 11.469 0.988 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.493 13.682 0.232 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.268 13.314 2.583 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.258 12.017 3.295 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.029 13.523 2.742 1.00 0.00 H new ATOM 520 N GLY A 37 6.111 11.934 3.050 1.00 0.00 N ATOM 521 CA GLY A 37 7.101 12.651 3.832 1.00 0.00 C ATOM 522 C GLY A 37 8.458 12.688 3.157 1.00 0.00 C ATOM 523 O GLY A 37 9.148 13.706 3.193 1.00 0.00 O ATOM 0 H GLY A 37 5.662 11.157 3.535 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.756 13.671 4.003 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.198 12.180 4.810 1.00 0.00 H new ATOM 527 N GLU A 38 8.841 11.574 2.542 1.00 0.00 N ATOM 528 CA GLU A 38 10.126 11.483 1.859 1.00 0.00 C ATOM 529 C GLU A 38 10.003 11.929 0.405 1.00 0.00 C ATOM 530 O GLU A 38 8.913 12.257 -0.065 1.00 0.00 O ATOM 531 CB GLU A 38 10.662 10.051 1.921 1.00 0.00 C ATOM 532 CG GLU A 38 11.070 9.613 3.317 1.00 0.00 C ATOM 533 CD GLU A 38 11.601 8.193 3.351 1.00 0.00 C ATOM 534 OE1 GLU A 38 12.367 7.823 2.438 1.00 0.00 O ATOM 535 OE2 GLU A 38 11.249 7.451 4.293 1.00 0.00 O ATOM 0 H GLU A 38 8.281 10.723 2.503 1.00 0.00 H new ATOM 0 HA GLU A 38 10.825 12.147 2.367 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.899 9.370 1.544 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.522 9.965 1.257 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.833 10.292 3.698 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.212 9.692 3.984 1.00 0.00 H new ATOM 542 N LYS A 39 11.127 11.940 -0.302 1.00 0.00 N ATOM 543 CA LYS A 39 11.147 12.345 -1.703 1.00 0.00 C ATOM 544 C LYS A 39 11.078 11.130 -2.621 1.00 0.00 C ATOM 545 O LYS A 39 12.058 10.410 -2.814 1.00 0.00 O ATOM 546 CB LYS A 39 12.411 13.154 -2.003 1.00 0.00 C ATOM 547 CG LYS A 39 12.279 14.063 -3.213 1.00 0.00 C ATOM 548 CD LYS A 39 12.127 13.265 -4.496 1.00 0.00 C ATOM 549 CE LYS A 39 12.706 14.011 -5.689 1.00 0.00 C ATOM 550 NZ LYS A 39 14.191 13.917 -5.734 1.00 0.00 N ATOM 0 H LYS A 39 12.037 11.673 0.072 1.00 0.00 H new ATOM 0 HA LYS A 39 10.272 12.968 -1.888 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.661 13.758 -1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.242 12.467 -2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.416 14.717 -3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.157 14.705 -3.285 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.628 12.303 -4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.072 13.057 -4.673 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.288 13.604 -6.610 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.410 15.059 -5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.547 14.438 -6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.591 14.329 -4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.474 12.919 -5.806 1.00 0.00 H new ATOM 564 N PRO A 40 9.893 10.895 -3.205 1.00 0.00 N ATOM 565 CA PRO A 40 9.669 9.768 -4.115 1.00 0.00 C ATOM 566 C PRO A 40 10.399 9.941 -5.443 1.00 0.00 C ATOM 567 O PRO A 40 9.959 10.694 -6.310 1.00 0.00 O ATOM 568 CB PRO A 40 8.154 9.783 -4.332 1.00 0.00 C ATOM 569 CG PRO A 40 7.750 11.195 -4.083 1.00 0.00 C ATOM 570 CD PRO A 40 8.682 11.711 -3.021 1.00 0.00 C ATOM 0 HA PRO A 40 10.045 8.831 -3.704 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.896 9.470 -5.344 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.649 9.100 -3.648 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.828 11.790 -4.993 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.713 11.252 -3.753 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.890 12.773 -3.150 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.262 11.587 -2.023 1.00 0.00 H new ATOM 578 N SER A 41 11.517 9.237 -5.594 1.00 0.00 N ATOM 579 CA SER A 41 12.310 9.316 -6.815 1.00 0.00 C ATOM 580 C SER A 41 12.559 7.925 -7.392 1.00 0.00 C ATOM 581 O SER A 41 13.562 7.283 -7.083 1.00 0.00 O ATOM 582 CB SER A 41 13.644 10.012 -6.538 1.00 0.00 C ATOM 583 OG SER A 41 14.109 10.698 -7.688 1.00 0.00 O ATOM 0 H SER A 41 11.893 8.606 -4.886 1.00 0.00 H new ATOM 0 HA SER A 41 11.749 9.899 -7.546 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.527 10.715 -5.714 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.384 9.275 -6.226 1.00 0.00 H new ATOM 0 HG SER A 41 14.962 11.136 -7.485 1.00 0.00 H new ATOM 589 N GLY A 42 11.636 7.466 -8.233 1.00 0.00 N ATOM 590 CA GLY A 42 11.773 6.155 -8.840 1.00 0.00 C ATOM 591 C GLY A 42 11.712 6.208 -10.353 1.00 0.00 C ATOM 592 O GLY A 42 11.348 7.224 -10.946 1.00 0.00 O ATOM 0 H GLY A 42 10.797 7.979 -8.504 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.721 5.713 -8.533 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.982 5.502 -8.470 1.00 0.00 H new ATOM 596 N PRO A 43 12.076 5.092 -11.003 1.00 0.00 N ATOM 597 CA PRO A 43 12.070 4.991 -12.466 1.00 0.00 C ATOM 598 C PRO A 43 10.658 4.983 -13.041 1.00 0.00 C ATOM 599 O PRO A 43 10.473 4.963 -14.258 1.00 0.00 O ATOM 600 CB PRO A 43 12.763 3.652 -12.731 1.00 0.00 C ATOM 601 CG PRO A 43 12.535 2.855 -11.493 1.00 0.00 C ATOM 602 CD PRO A 43 12.520 3.844 -10.361 1.00 0.00 C ATOM 0 HA PRO A 43 12.563 5.842 -12.936 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.342 3.155 -13.605 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.827 3.788 -12.923 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.593 2.310 -11.548 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.323 2.115 -11.354 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.839 3.536 -9.568 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.506 3.953 -9.910 1.00 0.00 H new ATOM 610 N SER A 44 9.664 4.998 -12.158 1.00 0.00 N ATOM 611 CA SER A 44 8.268 4.989 -12.578 1.00 0.00 C ATOM 612 C SER A 44 7.818 6.384 -13.001 1.00 0.00 C ATOM 613 O SER A 44 7.539 7.239 -12.160 1.00 0.00 O ATOM 614 CB SER A 44 7.376 4.474 -11.447 1.00 0.00 C ATOM 615 OG SER A 44 6.034 4.331 -11.880 1.00 0.00 O ATOM 0 H SER A 44 9.800 5.016 -11.147 1.00 0.00 H new ATOM 0 HA SER A 44 8.177 4.322 -13.435 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.751 3.514 -11.092 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.418 5.164 -10.604 1.00 0.00 H new ATOM 0 HG SER A 44 5.485 3.999 -11.139 1.00 0.00 H new ATOM 621 N SER A 45 7.752 6.607 -14.309 1.00 0.00 N ATOM 622 CA SER A 45 7.340 7.899 -14.845 1.00 0.00 C ATOM 623 C SER A 45 5.835 8.096 -14.692 1.00 0.00 C ATOM 624 O SER A 45 5.125 7.204 -14.230 1.00 0.00 O ATOM 625 CB SER A 45 7.734 8.013 -16.319 1.00 0.00 C ATOM 626 OG SER A 45 7.879 9.369 -16.705 1.00 0.00 O ATOM 0 H SER A 45 7.979 5.909 -15.018 1.00 0.00 H new ATOM 0 HA SER A 45 7.850 8.678 -14.279 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.670 7.481 -16.491 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.976 7.534 -16.939 1.00 0.00 H new ATOM 0 HG SER A 45 8.133 9.415 -17.650 1.00 0.00 H new ATOM 632 N GLY A 46 5.356 9.273 -15.085 1.00 0.00 N ATOM 633 CA GLY A 46 3.938 9.567 -14.984 1.00 0.00 C ATOM 634 C GLY A 46 3.648 10.700 -14.019 1.00 0.00 C ATOM 635 O GLY A 46 3.431 11.825 -14.465 1.00 0.00 O ATOM 0 H GLY A 46 5.924 10.027 -15.471 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.553 9.826 -15.970 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.407 8.672 -14.659 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 2.037 2.417 1.859 1.00 0.00 ZN