USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 268 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 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 THR OG1 : rot 70:sc= 0.633 USER MOD Set 1.3: A 24 ASN : amide:sc= 0.706 X(o=1.3,f=0.84) USER MOD Set 2.1: A 5 SER OG : rot 180:sc= 0.609 USER MOD Set 2.2: A 8 LYS NZ :NH3+ -149:sc= 1.29 (180deg=0.0704) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0824 (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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 1.22 (180deg=1.1) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 155:sc= -0.18 (180deg=-0.866) USER MOD Single : A 30 ASN : amide:sc= 0.966 K(o=0.97,f=0) USER MOD Single : A 33 SER OG : rot 66:sc= 0.0302 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.205 -17.722 9.126 1.00 0.00 N ATOM 2 CA GLY A 1 -3.237 -17.083 8.278 1.00 0.00 C ATOM 3 C GLY A 1 -4.545 -17.864 8.286 1.00 0.00 C ATOM 4 O GLY A 1 -4.593 -19.004 8.758 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.987 -17.104 9.933 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.559 -18.635 9.475 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.342 -17.876 8.566 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.419 -16.068 8.631 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.868 -17.004 7.255 1.00 0.00 H new ATOM 10 N SER A 2 -5.611 -17.260 7.754 1.00 0.00 N ATOM 11 CA SER A 2 -6.976 -17.824 7.721 1.00 0.00 C ATOM 12 C SER A 2 -7.673 -17.579 6.375 1.00 0.00 C ATOM 13 O SER A 2 -7.463 -16.548 5.728 1.00 0.00 O ATOM 14 CB SER A 2 -7.834 -17.231 8.851 1.00 0.00 C ATOM 15 OG SER A 2 -7.255 -17.462 10.130 1.00 0.00 O ATOM 0 H SER A 2 -5.554 -16.339 7.320 1.00 0.00 H new ATOM 0 HA SER A 2 -6.874 -18.900 7.860 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.952 -16.159 8.694 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.831 -17.670 8.819 1.00 0.00 H new ATOM 0 HG SER A 2 -7.826 -17.070 10.823 1.00 0.00 H new ATOM 21 N SER A 3 -8.541 -18.509 5.964 1.00 0.00 N ATOM 22 CA SER A 3 -9.199 -18.524 4.641 1.00 0.00 C ATOM 23 C SER A 3 -10.328 -17.492 4.459 1.00 0.00 C ATOM 24 O SER A 3 -10.867 -17.357 3.358 1.00 0.00 O ATOM 25 CB SER A 3 -9.740 -19.932 4.349 1.00 0.00 C ATOM 26 OG SER A 3 -8.717 -20.909 4.501 1.00 0.00 O ATOM 0 H SER A 3 -8.817 -19.295 6.553 1.00 0.00 H new ATOM 0 HA SER A 3 -8.424 -18.238 3.930 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.566 -20.156 5.024 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.138 -19.970 3.335 1.00 0.00 H new ATOM 0 HG SER A 3 -9.083 -21.798 4.312 1.00 0.00 H new ATOM 32 N GLY A 4 -10.700 -16.756 5.514 1.00 0.00 N ATOM 33 CA GLY A 4 -11.776 -15.750 5.496 1.00 0.00 C ATOM 34 C GLY A 4 -11.453 -14.450 4.742 1.00 0.00 C ATOM 35 O GLY A 4 -12.367 -13.669 4.461 1.00 0.00 O ATOM 0 H GLY A 4 -10.252 -16.844 6.426 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.662 -16.199 5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.032 -15.499 6.525 1.00 0.00 H new ATOM 39 N SER A 5 -10.185 -14.204 4.390 1.00 0.00 N ATOM 40 CA SER A 5 -9.765 -13.033 3.602 1.00 0.00 C ATOM 41 C SER A 5 -10.151 -13.162 2.123 1.00 0.00 C ATOM 42 O SER A 5 -9.919 -14.198 1.492 1.00 0.00 O ATOM 43 CB SER A 5 -8.253 -12.816 3.731 1.00 0.00 C ATOM 44 OG SER A 5 -7.836 -11.660 3.011 1.00 0.00 O ATOM 0 H SER A 5 -9.411 -14.818 4.646 1.00 0.00 H new ATOM 0 HA SER A 5 -10.292 -12.169 4.006 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.987 -12.709 4.782 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.724 -13.692 3.356 1.00 0.00 H new ATOM 0 HG SER A 5 -6.868 -11.544 3.111 1.00 0.00 H new ATOM 50 N SER A 6 -10.669 -12.075 1.542 1.00 0.00 N ATOM 51 CA SER A 6 -10.928 -11.928 0.096 1.00 0.00 C ATOM 52 C SER A 6 -9.684 -11.488 -0.702 1.00 0.00 C ATOM 53 O SER A 6 -9.800 -11.082 -1.863 1.00 0.00 O ATOM 54 CB SER A 6 -12.088 -10.944 -0.136 1.00 0.00 C ATOM 55 OG SER A 6 -13.239 -11.301 0.620 1.00 0.00 O ATOM 0 H SER A 6 -10.929 -11.246 2.076 1.00 0.00 H new ATOM 0 HA SER A 6 -11.201 -12.915 -0.276 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.771 -9.937 0.136 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.341 -10.923 -1.196 1.00 0.00 H new ATOM 0 HG SER A 6 -13.955 -10.654 0.450 1.00 0.00 H new ATOM 61 N GLY A 7 -8.497 -11.508 -0.080 1.00 0.00 N ATOM 62 CA GLY A 7 -7.259 -10.931 -0.614 1.00 0.00 C ATOM 63 C GLY A 7 -7.252 -9.399 -0.585 1.00 0.00 C ATOM 64 O GLY A 7 -8.215 -8.765 -0.130 1.00 0.00 O ATOM 0 H GLY A 7 -8.370 -11.939 0.836 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.412 -11.304 -0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.120 -11.270 -1.640 1.00 0.00 H new ATOM 68 N LYS A 8 -6.161 -8.783 -1.055 1.00 0.00 N ATOM 69 CA LYS A 8 -6.050 -7.324 -1.245 1.00 0.00 C ATOM 70 C LYS A 8 -5.330 -6.979 -2.567 1.00 0.00 C ATOM 71 O LYS A 8 -4.282 -7.564 -2.848 1.00 0.00 O ATOM 72 CB LYS A 8 -5.346 -6.644 -0.054 1.00 0.00 C ATOM 73 CG LYS A 8 -6.173 -6.635 1.246 1.00 0.00 C ATOM 74 CD LYS A 8 -5.860 -7.810 2.190 1.00 0.00 C ATOM 75 CE LYS A 8 -6.924 -7.940 3.291 1.00 0.00 C ATOM 76 NZ LYS A 8 -8.129 -8.679 2.825 1.00 0.00 N ATOM 0 H LYS A 8 -5.315 -9.288 -1.319 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.067 -6.935 -1.299 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.400 -7.153 0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.107 -5.616 -0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.992 -5.699 1.774 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.233 -6.658 0.992 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.811 -8.736 1.617 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.880 -7.664 2.644 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.494 -8.455 4.150 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.218 -6.946 3.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.969 -8.323 3.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.249 -8.538 1.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.013 -9.693 3.023 1.00 0.00 H new ATOM 90 N PRO A 9 -5.858 -6.029 -3.368 1.00 0.00 N ATOM 91 CA PRO A 9 -5.299 -5.627 -4.656 1.00 0.00 C ATOM 92 C PRO A 9 -4.045 -4.744 -4.540 1.00 0.00 C ATOM 93 O PRO A 9 -3.103 -4.916 -5.314 1.00 0.00 O ATOM 94 CB PRO A 9 -6.428 -4.887 -5.381 1.00 0.00 C ATOM 95 CG PRO A 9 -7.212 -4.277 -4.226 1.00 0.00 C ATOM 96 CD PRO A 9 -7.122 -5.358 -3.164 1.00 0.00 C ATOM 0 HA PRO A 9 -4.957 -6.507 -5.201 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.044 -4.125 -6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.041 -5.564 -5.976 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.773 -3.338 -3.888 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.245 -4.065 -4.503 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.175 -4.926 -2.165 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.952 -6.059 -3.252 1.00 0.00 H new ATOM 104 N PHE A 10 -4.017 -3.808 -3.580 1.00 0.00 N ATOM 105 CA PHE A 10 -2.956 -2.805 -3.437 1.00 0.00 C ATOM 106 C PHE A 10 -2.141 -3.080 -2.186 1.00 0.00 C ATOM 107 O PHE A 10 -2.439 -2.601 -1.093 1.00 0.00 O ATOM 108 CB PHE A 10 -3.548 -1.393 -3.501 1.00 0.00 C ATOM 109 CG PHE A 10 -4.367 -1.159 -4.750 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.724 -1.129 -5.998 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.769 -1.076 -4.680 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.480 -1.049 -7.177 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.527 -1.002 -5.862 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.884 -0.994 -7.112 1.00 0.00 C ATOM 0 H PHE A 10 -4.745 -3.727 -2.870 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.258 -2.874 -4.271 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.174 -1.226 -2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.740 -0.663 -3.459 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.646 -1.168 -6.050 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.263 -1.069 -3.720 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.983 -1.030 -8.136 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.605 -0.951 -5.809 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.467 -0.946 -8.020 1.00 0.00 H new ATOM 124 N LYS A 11 -1.094 -3.875 -2.396 1.00 0.00 N ATOM 125 CA LYS A 11 -0.066 -4.264 -1.432 1.00 0.00 C ATOM 126 C LYS A 11 1.126 -3.306 -1.572 1.00 0.00 C ATOM 127 O LYS A 11 1.701 -3.176 -2.655 1.00 0.00 O ATOM 128 CB LYS A 11 0.264 -5.751 -1.688 1.00 0.00 C ATOM 129 CG LYS A 11 1.056 -6.502 -0.602 1.00 0.00 C ATOM 130 CD LYS A 11 2.457 -5.937 -0.367 1.00 0.00 C ATOM 131 CE LYS A 11 3.372 -6.936 0.344 1.00 0.00 C ATOM 132 NZ LYS A 11 4.713 -6.340 0.555 1.00 0.00 N ATOM 0 H LYS A 11 -0.930 -4.295 -3.311 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.391 -4.182 -0.395 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.675 -6.281 -1.846 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.827 -5.815 -2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.497 -6.467 0.333 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.139 -7.551 -0.885 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.900 -5.659 -1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.385 -5.026 0.228 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.937 -7.220 1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.460 -7.846 -0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.402 -7.095 0.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.000 -5.820 -0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.679 -5.686 1.363 1.00 0.00 H new ATOM 146 N CYS A 12 1.472 -2.638 -0.475 1.00 0.00 N ATOM 147 CA CYS A 12 2.603 -1.721 -0.325 1.00 0.00 C ATOM 148 C CYS A 12 3.923 -2.325 -0.850 1.00 0.00 C ATOM 149 O CYS A 12 4.300 -3.453 -0.519 1.00 0.00 O ATOM 150 CB CYS A 12 2.674 -1.351 1.166 1.00 0.00 C ATOM 151 SG CYS A 12 4.013 -0.181 1.547 1.00 0.00 S ATOM 0 H CYS A 12 0.937 -2.727 0.389 1.00 0.00 H new ATOM 0 HA CYS A 12 2.455 -0.827 -0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.722 -0.917 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.814 -2.258 1.753 1.00 0.00 H new ATOM 156 N SER A 13 4.652 -1.555 -1.658 1.00 0.00 N ATOM 157 CA SER A 13 5.946 -1.962 -2.232 1.00 0.00 C ATOM 158 C SER A 13 7.083 -2.007 -1.196 1.00 0.00 C ATOM 159 O SER A 13 8.209 -2.382 -1.532 1.00 0.00 O ATOM 160 CB SER A 13 6.336 -1.013 -3.374 1.00 0.00 C ATOM 161 OG SER A 13 5.309 -0.940 -4.352 1.00 0.00 O ATOM 0 H SER A 13 4.362 -0.618 -1.939 1.00 0.00 H new ATOM 0 HA SER A 13 5.812 -2.977 -2.606 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.532 -0.018 -2.973 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.260 -1.358 -3.838 1.00 0.00 H new ATOM 0 HG SER A 13 5.581 -0.328 -5.067 1.00 0.00 H new ATOM 167 N LEU A 14 6.805 -1.608 0.051 1.00 0.00 N ATOM 168 CA LEU A 14 7.795 -1.352 1.105 1.00 0.00 C ATOM 169 C LEU A 14 7.560 -2.201 2.362 1.00 0.00 C ATOM 170 O LEU A 14 8.522 -2.674 2.973 1.00 0.00 O ATOM 171 CB LEU A 14 7.732 0.146 1.460 1.00 0.00 C ATOM 172 CG LEU A 14 7.837 1.093 0.244 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.518 2.528 0.635 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.229 1.046 -0.385 1.00 0.00 C ATOM 0 H LEU A 14 5.848 -1.448 0.366 1.00 0.00 H new ATOM 0 HA LEU A 14 8.780 -1.630 0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.795 0.345 1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.539 0.377 2.156 1.00 0.00 H new ATOM 0 HG LEU A 14 7.106 0.747 -0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.600 3.171 -0.241 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.503 2.581 1.030 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.222 2.862 1.397 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.266 1.724 -1.237 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.972 1.349 0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.443 0.031 -0.720 1.00 0.00 H new ATOM 186 N CYS A 15 6.290 -2.388 2.731 1.00 0.00 N ATOM 187 CA CYS A 15 5.863 -3.137 3.921 1.00 0.00 C ATOM 188 C CYS A 15 4.713 -4.132 3.659 1.00 0.00 C ATOM 189 O CYS A 15 4.317 -4.377 2.519 1.00 0.00 O ATOM 190 CB CYS A 15 5.584 -2.135 5.051 1.00 0.00 C ATOM 191 SG CYS A 15 3.969 -1.357 4.905 1.00 0.00 S ATOM 0 H CYS A 15 5.506 -2.013 2.196 1.00 0.00 H new ATOM 0 HA CYS A 15 6.674 -3.796 4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.650 -2.648 6.011 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.355 -1.365 5.047 1.00 0.00 H new ATOM 196 N GLU A 16 4.206 -4.758 4.722 1.00 0.00 N ATOM 197 CA GLU A 16 3.126 -5.759 4.682 1.00 0.00 C ATOM 198 C GLU A 16 1.712 -5.143 4.683 1.00 0.00 C ATOM 199 O GLU A 16 0.708 -5.857 4.736 1.00 0.00 O ATOM 200 CB GLU A 16 3.365 -6.789 5.804 1.00 0.00 C ATOM 201 CG GLU A 16 2.730 -8.164 5.541 1.00 0.00 C ATOM 202 CD GLU A 16 3.151 -9.178 6.621 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.501 -9.238 7.695 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.130 -9.933 6.404 1.00 0.00 O ATOM 0 H GLU A 16 4.543 -4.580 5.668 1.00 0.00 H new ATOM 0 HA GLU A 16 3.162 -6.279 3.725 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.439 -6.917 5.942 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.969 -6.391 6.738 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.644 -8.071 5.527 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.032 -8.527 4.558 1.00 0.00 H new ATOM 211 N TYR A 17 1.613 -3.816 4.580 1.00 0.00 N ATOM 212 CA TYR A 17 0.335 -3.124 4.399 1.00 0.00 C ATOM 213 C TYR A 17 -0.332 -3.466 3.063 1.00 0.00 C ATOM 214 O TYR A 17 0.325 -3.513 2.019 1.00 0.00 O ATOM 215 CB TYR A 17 0.582 -1.620 4.492 1.00 0.00 C ATOM 216 CG TYR A 17 -0.655 -0.744 4.347 1.00 0.00 C ATOM 217 CD1 TYR A 17 -1.055 -0.279 3.077 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.380 -0.358 5.492 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.155 0.597 2.946 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.479 0.511 5.368 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.863 0.996 4.100 1.00 0.00 C ATOM 222 OH TYR A 17 -3.903 1.866 4.008 1.00 0.00 O ATOM 0 H TYR A 17 2.417 -3.190 4.620 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.347 -3.454 5.182 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.048 -1.404 5.453 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.298 -1.338 3.720 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.515 -0.596 2.197 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.092 -0.729 6.464 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.452 0.958 1.972 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.031 0.808 6.247 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.274 2.028 4.901 1.00 0.00 H new ATOM 232 N ALA A 18 -1.654 -3.649 3.081 1.00 0.00 N ATOM 233 CA ALA A 18 -2.455 -3.751 1.869 1.00 0.00 C ATOM 234 C ALA A 18 -3.891 -3.237 2.063 1.00 0.00 C ATOM 235 O ALA A 18 -4.434 -3.260 3.171 1.00 0.00 O ATOM 236 CB ALA A 18 -2.434 -5.193 1.355 1.00 0.00 C ATOM 0 H ALA A 18 -2.196 -3.730 3.941 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.008 -3.102 1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.035 -5.265 0.448 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.407 -5.486 1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.845 -5.856 2.116 1.00 0.00 H new ATOM 242 N THR A 19 -4.510 -2.784 0.972 1.00 0.00 N ATOM 243 CA THR A 19 -5.851 -2.181 0.949 1.00 0.00 C ATOM 244 C THR A 19 -6.610 -2.502 -0.346 1.00 0.00 C ATOM 245 O THR A 19 -6.007 -2.855 -1.364 1.00 0.00 O ATOM 246 CB THR A 19 -5.739 -0.660 1.166 1.00 0.00 C ATOM 247 OG1 THR A 19 -7.015 -0.054 1.204 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.914 0.038 0.096 1.00 0.00 C ATOM 0 H THR A 19 -4.081 -2.826 0.048 1.00 0.00 H new ATOM 0 HA THR A 19 -6.431 -2.617 1.762 1.00 0.00 H new ATOM 0 HB THR A 19 -5.232 -0.543 2.124 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.478 -0.317 2.027 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.874 1.107 0.307 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.903 -0.369 0.093 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.373 -0.122 -0.880 1.00 0.00 H new ATOM 256 N ARG A 20 -7.945 -2.368 -0.314 1.00 0.00 N ATOM 257 CA ARG A 20 -8.861 -2.536 -1.458 1.00 0.00 C ATOM 258 C ARG A 20 -8.949 -1.303 -2.377 1.00 0.00 C ATOM 259 O ARG A 20 -9.513 -1.419 -3.465 1.00 0.00 O ATOM 260 CB ARG A 20 -10.256 -2.973 -0.959 1.00 0.00 C ATOM 261 CG ARG A 20 -10.289 -4.282 -0.140 1.00 0.00 C ATOM 262 CD ARG A 20 -9.821 -5.553 -0.872 1.00 0.00 C ATOM 263 NE ARG A 20 -10.710 -5.929 -1.991 1.00 0.00 N ATOM 264 CZ ARG A 20 -10.831 -7.129 -2.538 1.00 0.00 C ATOM 265 NH1 ARG A 20 -10.159 -8.161 -2.115 1.00 0.00 N ATOM 266 NH2 ARG A 20 -11.641 -7.318 -3.537 1.00 0.00 N ATOM 0 H ARG A 20 -8.439 -2.129 0.546 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.438 -3.323 -2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.671 -2.172 -0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.912 -3.088 -1.822 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.668 -4.148 0.745 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.309 -4.443 0.208 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.812 -5.397 -1.252 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.770 -6.378 -0.162 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.291 -5.187 -2.383 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.510 -8.062 -1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.282 -9.068 -2.564 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.188 -6.539 -3.904 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.729 -8.245 -3.954 1.00 0.00 H new ATOM 280 N SER A 21 -8.372 -0.160 -1.985 1.00 0.00 N ATOM 281 CA SER A 21 -8.465 1.115 -2.723 1.00 0.00 C ATOM 282 C SER A 21 -7.093 1.748 -2.991 1.00 0.00 C ATOM 283 O SER A 21 -6.340 2.036 -2.059 1.00 0.00 O ATOM 284 CB SER A 21 -9.350 2.105 -1.953 1.00 0.00 C ATOM 285 OG SER A 21 -10.670 1.596 -1.821 1.00 0.00 O ATOM 0 H SER A 21 -7.817 -0.090 -1.132 1.00 0.00 H new ATOM 0 HA SER A 21 -8.911 0.888 -3.692 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.925 2.290 -0.966 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.374 3.062 -2.474 1.00 0.00 H new ATOM 0 HG SER A 21 -11.220 2.238 -1.326 1.00 0.00 H new ATOM 291 N LYS A 22 -6.782 2.037 -4.262 1.00 0.00 N ATOM 292 CA LYS A 22 -5.479 2.585 -4.696 1.00 0.00 C ATOM 293 C LYS A 22 -5.161 3.931 -4.036 1.00 0.00 C ATOM 294 O LYS A 22 -4.040 4.142 -3.577 1.00 0.00 O ATOM 295 CB LYS A 22 -5.465 2.691 -6.232 1.00 0.00 C ATOM 296 CG LYS A 22 -4.070 3.033 -6.786 1.00 0.00 C ATOM 297 CD LYS A 22 -4.056 3.222 -8.311 1.00 0.00 C ATOM 298 CE LYS A 22 -4.373 1.924 -9.067 1.00 0.00 C ATOM 299 NZ LYS A 22 -4.320 2.123 -10.540 1.00 0.00 N ATOM 0 H LYS A 22 -7.435 1.896 -5.033 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.693 1.903 -4.373 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.802 1.747 -6.661 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.175 3.456 -6.547 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.710 3.945 -6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.374 2.238 -6.518 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.783 3.986 -8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.077 3.589 -8.620 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.662 1.150 -8.778 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.363 1.569 -8.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.539 1.227 -11.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.016 2.844 -10.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.367 2.438 -10.814 1.00 0.00 H new ATOM 313 N SER A 23 -6.160 4.806 -3.912 1.00 0.00 N ATOM 314 CA SER A 23 -6.042 6.116 -3.250 1.00 0.00 C ATOM 315 C SER A 23 -5.747 6.019 -1.746 1.00 0.00 C ATOM 316 O SER A 23 -5.168 6.945 -1.177 1.00 0.00 O ATOM 317 CB SER A 23 -7.327 6.927 -3.461 1.00 0.00 C ATOM 318 OG SER A 23 -7.565 7.106 -4.848 1.00 0.00 O ATOM 0 H SER A 23 -7.096 4.624 -4.275 1.00 0.00 H new ATOM 0 HA SER A 23 -5.189 6.614 -3.711 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.171 6.412 -3.002 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.240 7.896 -2.970 1.00 0.00 H new ATOM 0 HG SER A 23 -8.388 7.623 -4.975 1.00 0.00 H new ATOM 324 N ASN A 24 -6.085 4.896 -1.101 1.00 0.00 N ATOM 325 CA ASN A 24 -5.747 4.635 0.298 1.00 0.00 C ATOM 326 C ASN A 24 -4.305 4.111 0.438 1.00 0.00 C ATOM 327 O ASN A 24 -3.574 4.570 1.316 1.00 0.00 O ATOM 328 CB ASN A 24 -6.796 3.681 0.888 1.00 0.00 C ATOM 329 CG ASN A 24 -6.672 3.547 2.396 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.489 4.510 3.129 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.780 2.346 2.906 1.00 0.00 N ATOM 0 H ASN A 24 -6.606 4.138 -1.542 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.773 5.563 0.869 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.794 4.043 0.639 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.689 2.698 0.428 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.712 2.212 3.915 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.933 1.544 2.294 1.00 0.00 H new ATOM 338 N LEU A 25 -3.843 3.229 -0.464 1.00 0.00 N ATOM 339 CA LEU A 25 -2.424 2.852 -0.515 1.00 0.00 C ATOM 340 C LEU A 25 -1.532 4.061 -0.809 1.00 0.00 C ATOM 341 O LEU A 25 -0.548 4.278 -0.115 1.00 0.00 O ATOM 342 CB LEU A 25 -2.150 1.714 -1.522 1.00 0.00 C ATOM 343 CG LEU A 25 -0.654 1.369 -1.636 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.024 1.040 -0.279 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.387 0.204 -2.583 1.00 0.00 C ATOM 0 H LEU A 25 -4.427 2.768 -1.162 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.172 2.473 0.476 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.702 0.824 -1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.528 2.003 -2.503 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.194 2.270 -2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.031 0.804 -0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.121 1.899 0.385 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.534 0.183 0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.684 0.006 -2.623 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.907 -0.684 -2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.747 0.456 -3.580 1.00 0.00 H new ATOM 357 N LYS A 26 -1.899 4.885 -1.786 1.00 0.00 N ATOM 358 CA LYS A 26 -1.220 6.156 -2.118 1.00 0.00 C ATOM 359 C LYS A 26 -0.970 7.017 -0.870 1.00 0.00 C ATOM 360 O LYS A 26 0.125 7.544 -0.667 1.00 0.00 O ATOM 361 CB LYS A 26 -2.119 6.898 -3.118 1.00 0.00 C ATOM 362 CG LYS A 26 -1.585 8.264 -3.573 1.00 0.00 C ATOM 363 CD LYS A 26 -2.698 9.073 -4.251 1.00 0.00 C ATOM 364 CE LYS A 26 -3.668 9.694 -3.234 1.00 0.00 C ATOM 365 NZ LYS A 26 -4.713 10.511 -3.907 1.00 0.00 N ATOM 0 H LYS A 26 -2.697 4.692 -2.391 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.239 5.951 -2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.259 6.268 -3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.101 7.039 -2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.197 8.814 -2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.754 8.125 -4.265 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.253 9.864 -4.855 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.252 8.426 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.141 8.904 -2.652 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.112 10.317 -2.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.351 10.916 -3.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.261 11.279 -4.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.258 9.910 -4.557 1.00 0.00 H new ATOM 379 N ALA A 27 -1.980 7.110 -0.011 1.00 0.00 N ATOM 380 CA ALA A 27 -1.927 7.857 1.248 1.00 0.00 C ATOM 381 C ALA A 27 -1.024 7.186 2.300 1.00 0.00 C ATOM 382 O ALA A 27 -0.325 7.873 3.046 1.00 0.00 O ATOM 383 CB ALA A 27 -3.355 8.032 1.768 1.00 0.00 C ATOM 0 H ALA A 27 -2.881 6.659 -0.172 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.478 8.831 1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.335 8.587 2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.945 8.581 1.034 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.804 7.053 1.935 1.00 0.00 H new ATOM 389 N HIS A 28 -0.980 5.851 2.326 1.00 0.00 N ATOM 390 CA HIS A 28 -0.058 5.069 3.150 1.00 0.00 C ATOM 391 C HIS A 28 1.399 5.170 2.659 1.00 0.00 C ATOM 392 O HIS A 28 2.318 5.294 3.466 1.00 0.00 O ATOM 393 CB HIS A 28 -0.557 3.622 3.195 1.00 0.00 C ATOM 394 CG HIS A 28 0.457 2.679 3.778 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.635 2.396 5.109 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.430 2.016 3.084 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.690 1.580 5.227 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.228 1.321 4.009 1.00 0.00 N ATOM 0 H HIS A 28 -1.600 5.271 1.760 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.046 5.478 4.160 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.472 3.575 3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.811 3.298 2.186 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.062 2.747 5.876 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.563 2.025 2.012 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.061 1.184 6.161 1.00 0.00 H new ATOM 406 N MET A 29 1.634 5.175 1.343 1.00 0.00 N ATOM 407 CA MET A 29 2.970 5.289 0.742 1.00 0.00 C ATOM 408 C MET A 29 3.636 6.622 1.116 1.00 0.00 C ATOM 409 O MET A 29 4.829 6.658 1.413 1.00 0.00 O ATOM 410 CB MET A 29 2.887 5.135 -0.785 1.00 0.00 C ATOM 411 CG MET A 29 2.252 3.812 -1.250 1.00 0.00 C ATOM 412 SD MET A 29 3.240 2.765 -2.347 1.00 0.00 S ATOM 413 CE MET A 29 4.485 2.253 -1.152 1.00 0.00 C ATOM 0 H MET A 29 0.888 5.099 0.651 1.00 0.00 H new ATOM 0 HA MET A 29 3.588 4.484 1.140 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.310 5.965 -1.192 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.891 5.210 -1.202 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.997 3.229 -0.365 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.316 4.046 -1.758 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.915 1.300 -1.460 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.271 3.006 -1.100 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.024 2.142 -0.171 1.00 0.00 H new ATOM 423 N ASN A 30 2.848 7.699 1.226 1.00 0.00 N ATOM 424 CA ASN A 30 3.317 9.005 1.700 1.00 0.00 C ATOM 425 C ASN A 30 3.818 8.985 3.164 1.00 0.00 C ATOM 426 O ASN A 30 4.669 9.802 3.521 1.00 0.00 O ATOM 427 CB ASN A 30 2.204 10.049 1.481 1.00 0.00 C ATOM 428 CG ASN A 30 2.227 10.626 0.075 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.810 11.673 -0.176 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.620 9.979 -0.894 1.00 0.00 N ATOM 0 H ASN A 30 1.857 7.687 0.986 1.00 0.00 H new ATOM 0 HA ASN A 30 4.193 9.281 1.113 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.234 9.588 1.667 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.317 10.856 2.205 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.638 10.350 -1.844 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.131 9.106 -0.696 1.00 0.00 H new ATOM 437 N ARG A 31 3.374 8.029 3.999 1.00 0.00 N ATOM 438 CA ARG A 31 3.873 7.832 5.380 1.00 0.00 C ATOM 439 C ARG A 31 5.282 7.229 5.415 1.00 0.00 C ATOM 440 O ARG A 31 6.011 7.432 6.383 1.00 0.00 O ATOM 441 CB ARG A 31 2.926 6.937 6.197 1.00 0.00 C ATOM 442 CG ARG A 31 1.452 7.369 6.134 1.00 0.00 C ATOM 443 CD ARG A 31 0.553 6.410 6.918 1.00 0.00 C ATOM 444 NE ARG A 31 -0.873 6.696 6.663 1.00 0.00 N ATOM 445 CZ ARG A 31 -1.910 6.010 7.108 1.00 0.00 C ATOM 446 NH1 ARG A 31 -1.774 4.981 7.897 1.00 0.00 N ATOM 447 NH2 ARG A 31 -3.118 6.346 6.763 1.00 0.00 N ATOM 0 H ARG A 31 2.650 7.361 3.735 1.00 0.00 H new ATOM 0 HA ARG A 31 3.912 8.826 5.826 1.00 0.00 H new ATOM 0 HB2 ARG A 31 3.010 5.912 5.836 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.250 6.936 7.238 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.349 8.377 6.537 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.127 7.406 5.094 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.778 5.382 6.635 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.761 6.500 7.984 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.079 7.509 6.082 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.844 4.682 8.190 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.598 4.475 8.221 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.269 7.144 6.145 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.915 5.812 7.110 1.00 0.00 H new ATOM 461 N HIS A 32 5.671 6.506 4.360 1.00 0.00 N ATOM 462 CA HIS A 32 7.050 6.057 4.156 1.00 0.00 C ATOM 463 C HIS A 32 7.935 7.179 3.566 1.00 0.00 C ATOM 464 O HIS A 32 9.140 7.213 3.827 1.00 0.00 O ATOM 465 CB HIS A 32 7.080 4.818 3.248 1.00 0.00 C ATOM 466 CG HIS A 32 6.449 3.571 3.822 1.00 0.00 C ATOM 467 ND1 HIS A 32 6.995 2.770 4.799 1.00 0.00 N ATOM 468 CD2 HIS A 32 5.328 2.932 3.363 1.00 0.00 C ATOM 469 CE1 HIS A 32 6.234 1.674 4.928 1.00 0.00 C ATOM 470 NE2 HIS A 32 5.201 1.705 4.053 1.00 0.00 N ATOM 0 H HIS A 32 5.033 6.215 3.619 1.00 0.00 H new ATOM 0 HA HIS A 32 7.459 5.793 5.131 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.574 5.062 2.314 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.118 4.597 3.000 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.838 2.976 5.335 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.656 3.302 2.603 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.419 0.877 5.632 1.00 0.00 H new ATOM 478 N SER A 33 7.351 8.107 2.796 1.00 0.00 N ATOM 479 CA SER A 33 8.053 9.263 2.206 1.00 0.00 C ATOM 480 C SER A 33 8.462 10.321 3.244 1.00 0.00 C ATOM 481 O SER A 33 9.515 10.947 3.093 1.00 0.00 O ATOM 482 CB SER A 33 7.181 9.941 1.141 1.00 0.00 C ATOM 483 OG SER A 33 6.742 9.017 0.157 1.00 0.00 O ATOM 0 H SER A 33 6.359 8.078 2.559 1.00 0.00 H new ATOM 0 HA SER A 33 8.962 8.858 1.761 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.317 10.403 1.618 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.746 10.741 0.663 1.00 0.00 H new ATOM 0 HG SER A 33 6.140 8.362 0.569 1.00 0.00 H new ATOM 489 N THR A 34 7.661 10.528 4.295 1.00 0.00 N ATOM 490 CA THR A 34 7.980 11.439 5.413 1.00 0.00 C ATOM 491 C THR A 34 8.937 10.807 6.437 1.00 0.00 C ATOM 492 O THR A 34 9.026 9.583 6.566 1.00 0.00 O ATOM 493 CB THR A 34 6.710 11.956 6.112 1.00 0.00 C ATOM 494 OG1 THR A 34 5.882 10.892 6.537 1.00 0.00 O ATOM 495 CG2 THR A 34 5.881 12.853 5.190 1.00 0.00 C ATOM 0 H THR A 34 6.759 10.063 4.400 1.00 0.00 H new ATOM 0 HA THR A 34 8.495 12.290 4.966 1.00 0.00 H new ATOM 0 HB THR A 34 7.054 12.528 6.973 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.085 11.254 6.978 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.993 13.198 5.720 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.478 13.712 4.885 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.580 12.289 4.307 1.00 0.00 H new ATOM 503 N GLU A 35 9.669 11.649 7.174 1.00 0.00 N ATOM 504 CA GLU A 35 10.665 11.251 8.185 1.00 0.00 C ATOM 505 C GLU A 35 10.545 12.093 9.472 1.00 0.00 C ATOM 506 O GLU A 35 10.032 13.218 9.445 1.00 0.00 O ATOM 507 CB GLU A 35 12.091 11.371 7.612 1.00 0.00 C ATOM 508 CG GLU A 35 12.366 10.413 6.443 1.00 0.00 C ATOM 509 CD GLU A 35 13.840 10.495 6.001 1.00 0.00 C ATOM 510 OE1 GLU A 35 14.184 11.370 5.168 1.00 0.00 O ATOM 511 OE2 GLU A 35 14.669 9.682 6.478 1.00 0.00 O ATOM 0 H GLU A 35 9.585 12.661 7.083 1.00 0.00 H new ATOM 0 HA GLU A 35 10.465 10.211 8.445 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.254 12.395 7.278 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.811 11.177 8.407 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.127 9.392 6.740 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.716 10.661 5.604 1.00 0.00 H new ATOM 518 N LYS A 36 11.031 11.549 10.598 1.00 0.00 N ATOM 519 CA LYS A 36 11.053 12.179 11.934 1.00 0.00 C ATOM 520 C LYS A 36 12.420 12.013 12.616 1.00 0.00 C ATOM 521 O LYS A 36 12.940 13.019 13.151 1.00 0.00 O ATOM 522 CB LYS A 36 9.928 11.609 12.819 1.00 0.00 C ATOM 523 CG LYS A 36 8.520 11.975 12.318 1.00 0.00 C ATOM 524 CD LYS A 36 7.444 11.470 13.293 1.00 0.00 C ATOM 525 CE LYS A 36 6.026 11.888 12.876 1.00 0.00 C ATOM 526 NZ LYS A 36 5.565 11.197 11.643 1.00 0.00 N ATOM 527 OXT LYS A 36 12.966 10.885 12.608 1.00 0.00 O ATOM 0 H LYS A 36 11.439 10.614 10.606 1.00 0.00 H new ATOM 0 HA LYS A 36 10.882 13.247 11.800 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.021 10.524 12.860 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.052 11.979 13.837 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.438 13.056 12.208 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.356 11.541 11.332 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.495 10.383 13.354 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.654 11.855 14.291 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.334 11.672 13.690 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.002 12.966 12.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.604 11.515 11.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.208 11.423 10.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.561 10.169 11.802 1.00 0.00 H new TER 541 LYS A 36 HETATM 542 ZN ZN A 101 3.860 0.396 3.634 1.00 0.00 ZN