USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 287 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 Set 1.1: A 10 HIS : no HD1:sc= -0.15 K(o=-0.48,f=1.1) USER MOD Set 1.2: A 14 SER OG : rot 180:sc= -0.329 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 59:sc= 1.29 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= 0.1 (180deg=0.0429) USER MOD Single : A 17 SER OG : rot -29:sc= 0.169 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.355 X(o=-0.35,f=-0.026) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 65:sc= 0.46 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.207 6.709 1.711 1.00 0.00 N ATOM 2 CA ALA A 1 -2.144 5.706 2.202 1.00 0.00 C ATOM 3 C ALA A 1 -2.367 4.609 1.167 1.00 0.00 C ATOM 4 O ALA A 1 -3.322 4.658 0.393 1.00 0.00 O ATOM 5 CB ALA A 1 -3.467 6.359 2.576 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.074 7.443 2.435 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.293 6.258 1.503 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.585 7.142 0.844 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.713 5.247 3.092 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.158 5.599 2.941 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.299 7.101 3.356 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.894 6.845 1.699 1.00 0.00 H new ATOM 11 N ALA A 2 -1.480 3.620 1.160 1.00 0.00 N ATOM 12 CA ALA A 2 -1.581 2.510 0.221 1.00 0.00 C ATOM 13 C ALA A 2 -2.673 1.533 0.641 1.00 0.00 C ATOM 14 O ALA A 2 -2.723 1.098 1.792 1.00 0.00 O ATOM 15 CB ALA A 2 -0.244 1.792 0.106 1.00 0.00 C ATOM 0 H ALA A 2 -0.683 3.565 1.794 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.848 2.916 -0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.334 0.965 -0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.514 2.490 -0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.047 1.406 1.083 1.00 0.00 H new ATOM 21 N CYS A 3 -3.549 1.191 -0.298 1.00 0.00 N ATOM 22 CA CYS A 3 -4.642 0.266 -0.026 1.00 0.00 C ATOM 23 C CYS A 3 -4.316 -1.131 -0.548 1.00 0.00 C ATOM 24 O CYS A 3 -3.942 -1.298 -1.709 1.00 0.00 O ATOM 25 CB CYS A 3 -5.937 0.772 -0.664 1.00 0.00 C ATOM 26 SG CYS A 3 -7.313 -0.420 -0.598 1.00 0.00 S ATOM 0 H CYS A 3 -3.523 1.542 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.776 0.209 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.242 1.691 -0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.741 1.027 -1.705 1.00 0.00 H new ATOM 31 N SER A 4 -4.463 -2.129 0.317 1.00 0.00 N ATOM 32 CA SER A 4 -4.181 -3.511 -0.056 1.00 0.00 C ATOM 33 C SER A 4 -4.493 -4.459 1.098 1.00 0.00 C ATOM 34 O SER A 4 -4.988 -4.039 2.144 1.00 0.00 O ATOM 35 CB SER A 4 -2.717 -3.660 -0.473 1.00 0.00 C ATOM 36 OG SER A 4 -2.559 -3.450 -1.865 1.00 0.00 O ATOM 0 H SER A 4 -4.775 -2.007 1.280 1.00 0.00 H new ATOM 0 HA SER A 4 -4.820 -3.772 -0.900 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.104 -2.946 0.077 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.360 -4.656 -0.210 1.00 0.00 H new ATOM 0 HG SER A 4 -2.882 -2.555 -2.099 1.00 0.00 H new ATOM 42 N ASP A 5 -4.199 -5.739 0.899 1.00 0.00 N ATOM 43 CA ASP A 5 -4.446 -6.748 1.923 1.00 0.00 C ATOM 44 C ASP A 5 -3.158 -7.102 2.659 1.00 0.00 C ATOM 45 O ASP A 5 -2.140 -7.408 2.038 1.00 0.00 O ATOM 46 CB ASP A 5 -5.051 -8.005 1.294 1.00 0.00 C ATOM 47 CG ASP A 5 -5.942 -7.688 0.109 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.420 -7.622 -1.023 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.160 -7.505 0.315 1.00 0.00 O ATOM 0 H ASP A 5 -3.790 -6.103 0.038 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.152 -6.335 2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.249 -8.670 0.974 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.629 -8.542 2.046 1.00 0.00 H new ATOM 54 N ARG A 6 -3.210 -7.057 3.986 1.00 0.00 N ATOM 55 CA ARG A 6 -2.046 -7.371 4.807 1.00 0.00 C ATOM 56 C ARG A 6 -2.272 -8.654 5.602 1.00 0.00 C ATOM 57 O ARG A 6 -1.320 -9.340 5.975 1.00 0.00 O ATOM 58 CB ARG A 6 -1.742 -6.214 5.762 1.00 0.00 C ATOM 59 CG ARG A 6 -2.983 -5.482 6.246 1.00 0.00 C ATOM 60 CD ARG A 6 -3.361 -4.346 5.308 1.00 0.00 C ATOM 61 NE ARG A 6 -2.477 -3.194 5.460 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.464 -2.414 6.535 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.283 -2.661 7.547 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.630 -1.384 6.598 1.00 0.00 N ATOM 0 H ARG A 6 -4.045 -6.806 4.516 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.194 -7.520 4.144 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.198 -6.599 6.625 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.084 -5.504 5.261 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.814 -6.183 6.323 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.806 -5.086 7.246 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.323 -4.699 4.277 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.389 -4.042 5.503 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.834 -2.976 4.699 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.926 -3.452 7.502 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.271 -2.060 8.371 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.998 -1.191 5.821 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.620 -0.785 7.424 1.00 0.00 H new ATOM 78 N ALA A 7 -3.537 -8.972 5.856 1.00 0.00 N ATOM 79 CA ALA A 7 -3.887 -10.173 6.605 1.00 0.00 C ATOM 80 C ALA A 7 -3.241 -11.410 5.990 1.00 0.00 C ATOM 81 O ALA A 7 -2.578 -11.328 4.956 1.00 0.00 O ATOM 82 CB ALA A 7 -5.398 -10.337 6.662 1.00 0.00 C ATOM 0 H ALA A 7 -4.336 -8.415 5.554 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.506 -10.063 7.620 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.645 -11.238 7.224 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.840 -9.470 7.153 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.793 -10.421 5.650 1.00 0.00 H new ATOM 88 N HIS A 8 -3.438 -12.556 6.634 1.00 0.00 N ATOM 89 CA HIS A 8 -2.874 -13.812 6.151 1.00 0.00 C ATOM 90 C HIS A 8 -3.241 -14.044 4.688 1.00 0.00 C ATOM 91 O HIS A 8 -2.529 -14.736 3.961 1.00 0.00 O ATOM 92 CB HIS A 8 -3.369 -14.980 7.004 1.00 0.00 C ATOM 93 CG HIS A 8 -2.483 -15.284 8.173 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.185 -15.728 8.038 1.00 0.00 N ATOM 95 CD2 HIS A 8 -2.716 -15.205 9.504 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.657 -15.910 9.236 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.566 -15.599 10.143 1.00 0.00 N ATOM 0 H HIS A 8 -3.984 -12.641 7.491 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.789 -13.749 6.230 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.372 -14.755 7.367 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.449 -15.869 6.378 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.635 -14.891 9.976 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.346 -16.254 9.439 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.435 -15.644 11.154 1.00 0.00 H new ATOM 105 N GLY A 9 -4.358 -13.462 4.263 1.00 0.00 N ATOM 106 CA GLY A 9 -4.800 -13.618 2.889 1.00 0.00 C ATOM 107 C GLY A 9 -6.140 -14.321 2.788 1.00 0.00 C ATOM 108 O GLY A 9 -7.094 -13.776 2.233 1.00 0.00 O ATOM 0 H GLY A 9 -4.965 -12.885 4.845 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.872 -12.637 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.053 -14.184 2.332 1.00 0.00 H new ATOM 112 N HIS A 10 -6.211 -15.535 3.324 1.00 0.00 N ATOM 113 CA HIS A 10 -7.444 -16.314 3.291 1.00 0.00 C ATOM 114 C HIS A 10 -8.455 -15.774 4.297 1.00 0.00 C ATOM 115 O HIS A 10 -9.644 -16.090 4.228 1.00 0.00 O ATOM 116 CB HIS A 10 -7.150 -17.786 3.584 1.00 0.00 C ATOM 117 CG HIS A 10 -8.162 -18.725 3.004 1.00 0.00 C ATOM 118 ND1 HIS A 10 -8.147 -19.127 1.685 1.00 0.00 N ATOM 119 CD2 HIS A 10 -9.223 -19.344 3.572 1.00 0.00 C ATOM 120 CE1 HIS A 10 -9.156 -19.951 1.466 1.00 0.00 C ATOM 121 NE2 HIS A 10 -9.824 -20.100 2.596 1.00 0.00 N ATOM 0 H HIS A 10 -5.430 -16.001 3.786 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.872 -16.229 2.292 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.165 -18.037 3.190 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.108 -17.932 4.663 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -9.538 -19.259 4.601 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.394 -20.422 0.524 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.652 -20.682 2.723 1.00 0.00 H new ATOM 129 N ILE A 11 -7.976 -14.961 5.232 1.00 0.00 N ATOM 130 CA ILE A 11 -8.838 -14.378 6.252 1.00 0.00 C ATOM 131 C ILE A 11 -9.800 -13.362 5.645 1.00 0.00 C ATOM 132 O ILE A 11 -11.001 -13.390 5.913 1.00 0.00 O ATOM 133 CB ILE A 11 -8.017 -13.692 7.360 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.103 -14.707 8.050 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.940 -13.028 8.371 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.600 -15.138 9.412 1.00 0.00 C ATOM 0 H ILE A 11 -6.995 -14.691 5.304 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.408 -15.198 6.689 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.395 -12.921 6.906 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.004 -15.586 7.413 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.108 -14.275 8.155 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.344 -12.548 9.147 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.552 -12.279 7.868 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.586 -13.781 8.823 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.904 -15.858 9.843 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.673 -14.268 10.065 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.582 -15.599 9.312 1.00 0.00 H new ATOM 148 N CYS A 12 -9.263 -12.466 4.822 1.00 0.00 N ATOM 149 CA CYS A 12 -10.072 -11.442 4.174 1.00 0.00 C ATOM 150 C CYS A 12 -11.218 -12.070 3.387 1.00 0.00 C ATOM 151 O CYS A 12 -12.369 -11.650 3.504 1.00 0.00 O ATOM 152 CB CYS A 12 -9.206 -10.591 3.244 1.00 0.00 C ATOM 153 SG CYS A 12 -7.690 -9.946 4.022 1.00 0.00 S ATOM 0 H CYS A 12 -8.271 -12.429 4.589 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.495 -10.804 4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.930 -11.188 2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.799 -9.753 2.879 1.00 0.00 H new ATOM 158 N GLU A 13 -10.894 -13.080 2.585 1.00 0.00 N ATOM 159 CA GLU A 13 -11.896 -13.766 1.778 1.00 0.00 C ATOM 160 C GLU A 13 -12.800 -14.631 2.652 1.00 0.00 C ATOM 161 O GLU A 13 -14.015 -14.667 2.461 1.00 0.00 O ATOM 162 CB GLU A 13 -11.220 -14.631 0.712 1.00 0.00 C ATOM 163 CG GLU A 13 -10.991 -13.907 -0.605 1.00 0.00 C ATOM 164 CD GLU A 13 -11.407 -14.735 -1.805 1.00 0.00 C ATOM 165 OE1 GLU A 13 -11.042 -15.928 -1.860 1.00 0.00 O ATOM 166 OE2 GLU A 13 -12.099 -14.189 -2.690 1.00 0.00 O ATOM 0 H GLU A 13 -9.946 -13.441 2.477 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.509 -13.010 1.287 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.262 -14.982 1.095 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.833 -15.514 0.530 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.550 -12.971 -0.603 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.936 -13.648 -0.695 1.00 0.00 H new ATOM 173 N SER A 14 -12.196 -15.325 3.611 1.00 0.00 N ATOM 174 CA SER A 14 -12.945 -16.194 4.512 1.00 0.00 C ATOM 175 C SER A 14 -14.098 -15.436 5.163 1.00 0.00 C ATOM 176 O SER A 14 -15.155 -16.006 5.436 1.00 0.00 O ATOM 177 CB SER A 14 -12.021 -16.763 5.590 1.00 0.00 C ATOM 178 OG SER A 14 -11.350 -17.922 5.127 1.00 0.00 O ATOM 0 H SER A 14 -11.191 -15.303 3.784 1.00 0.00 H new ATOM 0 HA SER A 14 -13.358 -17.015 3.926 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.291 -16.009 5.882 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.602 -17.006 6.480 1.00 0.00 H new ATOM 0 HG SER A 14 -10.764 -18.265 5.834 1.00 0.00 H new ATOM 184 N PHE A 15 -13.887 -14.147 5.408 1.00 0.00 N ATOM 185 CA PHE A 15 -14.908 -13.310 6.028 1.00 0.00 C ATOM 186 C PHE A 15 -14.979 -11.946 5.347 1.00 0.00 C ATOM 187 O PHE A 15 -15.019 -10.909 6.010 1.00 0.00 O ATOM 188 CB PHE A 15 -14.616 -13.133 7.520 1.00 0.00 C ATOM 189 CG PHE A 15 -14.382 -14.429 8.242 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.447 -15.236 8.607 1.00 0.00 C ATOM 191 CD2 PHE A 15 -13.097 -14.840 8.556 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.234 -16.429 9.273 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.877 -16.032 9.221 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.948 -16.827 9.579 1.00 0.00 C ATOM 0 H PHE A 15 -13.019 -13.659 5.187 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.871 -13.807 5.910 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.739 -12.497 7.638 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.452 -12.612 7.987 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.455 -14.930 8.369 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -12.256 -14.222 8.278 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -16.073 -17.049 9.553 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.870 -16.341 9.460 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.780 -17.759 10.098 1.00 0.00 H new ATOM 204 N LYS A 16 -14.995 -11.955 4.019 1.00 0.00 N ATOM 205 CA LYS A 16 -15.063 -10.720 3.246 1.00 0.00 C ATOM 206 C LYS A 16 -16.440 -10.075 3.370 1.00 0.00 C ATOM 207 O LYS A 16 -16.573 -8.854 3.289 1.00 0.00 O ATOM 208 CB LYS A 16 -14.749 -10.998 1.774 1.00 0.00 C ATOM 209 CG LYS A 16 -15.594 -12.107 1.170 1.00 0.00 C ATOM 210 CD LYS A 16 -15.921 -11.828 -0.287 1.00 0.00 C ATOM 211 CE LYS A 16 -14.824 -12.332 -1.211 1.00 0.00 C ATOM 212 NZ LYS A 16 -15.124 -13.692 -1.738 1.00 0.00 N ATOM 0 H LYS A 16 -14.962 -12.804 3.455 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.321 -10.029 3.646 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.900 -10.084 1.200 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.696 -11.263 1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.062 -13.055 1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.519 -12.212 1.738 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.865 -12.306 -0.547 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.056 -10.756 -0.432 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -14.703 -11.639 -2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.876 -12.352 -0.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.254 -14.117 -2.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -15.494 -14.288 -0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.834 -13.622 -2.495 1.00 0.00 H new ATOM 226 N SER A 17 -17.460 -10.903 3.568 1.00 0.00 N ATOM 227 CA SER A 17 -18.827 -10.413 3.700 1.00 0.00 C ATOM 228 C SER A 17 -19.043 -9.768 5.066 1.00 0.00 C ATOM 229 O SER A 17 -20.029 -9.064 5.284 1.00 0.00 O ATOM 230 CB SER A 17 -19.823 -11.557 3.501 1.00 0.00 C ATOM 231 OG SER A 17 -21.154 -11.117 3.710 1.00 0.00 O ATOM 0 H SER A 17 -17.366 -11.916 3.641 1.00 0.00 H new ATOM 0 HA SER A 17 -18.992 -9.659 2.931 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.724 -11.959 2.493 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.592 -12.368 4.191 1.00 0.00 H new ATOM 0 HG SER A 17 -21.156 -10.373 4.348 1.00 0.00 H new ATOM 237 N PHE A 18 -18.114 -10.015 5.983 1.00 0.00 N ATOM 238 CA PHE A 18 -18.201 -9.461 7.329 1.00 0.00 C ATOM 239 C PHE A 18 -17.460 -8.129 7.418 1.00 0.00 C ATOM 240 O PHE A 18 -17.275 -7.580 8.504 1.00 0.00 O ATOM 241 CB PHE A 18 -17.626 -10.446 8.348 1.00 0.00 C ATOM 242 CG PHE A 18 -18.315 -11.781 8.347 1.00 0.00 C ATOM 243 CD1 PHE A 18 -18.029 -12.722 7.371 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.249 -12.094 9.321 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.662 -13.950 7.367 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.886 -13.321 9.322 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.591 -14.250 8.345 1.00 0.00 C ATOM 0 H PHE A 18 -17.292 -10.596 5.819 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.253 -9.288 7.556 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.566 -10.593 8.141 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.699 -10.009 9.344 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.303 -12.493 6.605 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.482 -11.371 10.089 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.431 -14.675 6.600 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.613 -13.552 10.086 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.086 -15.210 8.345 1.00 0.00 H new ATOM 257 N CYS A 19 -17.038 -7.616 6.267 1.00 0.00 N ATOM 258 CA CYS A 19 -16.316 -6.351 6.213 1.00 0.00 C ATOM 259 C CYS A 19 -17.200 -5.200 6.686 1.00 0.00 C ATOM 260 O CYS A 19 -16.706 -4.178 7.162 1.00 0.00 O ATOM 261 CB CYS A 19 -15.826 -6.080 4.789 1.00 0.00 C ATOM 262 SG CYS A 19 -14.205 -6.818 4.408 1.00 0.00 S ATOM 0 H CYS A 19 -17.184 -8.057 5.359 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.456 -6.423 6.879 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.563 -6.464 4.083 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.768 -5.002 4.635 1.00 0.00 H new ATOM 267 N LYS A 20 -18.510 -5.374 6.551 1.00 0.00 N ATOM 268 CA LYS A 20 -19.465 -4.352 6.965 1.00 0.00 C ATOM 269 C LYS A 20 -19.989 -4.635 8.369 1.00 0.00 C ATOM 270 O LYS A 20 -21.030 -4.114 8.770 1.00 0.00 O ATOM 271 CB LYS A 20 -20.632 -4.285 5.977 1.00 0.00 C ATOM 272 CG LYS A 20 -21.286 -5.630 5.717 1.00 0.00 C ATOM 273 CD LYS A 20 -22.758 -5.617 6.095 1.00 0.00 C ATOM 274 CE LYS A 20 -22.988 -6.244 7.461 1.00 0.00 C ATOM 275 NZ LYS A 20 -23.389 -7.674 7.355 1.00 0.00 N ATOM 0 H LYS A 20 -18.935 -6.214 6.158 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.950 -3.391 6.975 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.382 -3.594 6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.274 -3.876 5.032 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.182 -5.888 4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.770 -6.403 6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.125 -4.591 6.098 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -23.333 -6.159 5.343 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -22.077 -6.165 8.055 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -23.762 -5.688 7.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -23.536 -8.065 8.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -24.272 -7.748 6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -22.639 -8.210 6.873 1.00 0.00 H new ATOM 289 N ASP A 21 -19.260 -5.460 9.113 1.00 0.00 N ATOM 290 CA ASP A 21 -19.651 -5.809 10.474 1.00 0.00 C ATOM 291 C ASP A 21 -19.260 -4.705 11.452 1.00 0.00 C ATOM 292 O ASP A 21 -18.185 -4.116 11.340 1.00 0.00 O ATOM 293 CB ASP A 21 -19.002 -7.130 10.890 1.00 0.00 C ATOM 294 CG ASP A 21 -19.712 -7.779 12.062 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.780 -7.273 12.464 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.199 -8.795 12.577 1.00 0.00 O ATOM 0 H ASP A 21 -18.396 -5.899 8.797 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.735 -5.922 10.497 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -19.004 -7.815 10.043 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -17.959 -6.952 11.153 1.00 0.00 H new ATOM 301 N SER A 22 -20.140 -4.431 12.409 1.00 0.00 N ATOM 302 CA SER A 22 -19.890 -3.394 13.404 1.00 0.00 C ATOM 303 C SER A 22 -18.972 -3.911 14.507 1.00 0.00 C ATOM 304 O SER A 22 -18.316 -3.134 15.200 1.00 0.00 O ATOM 305 CB SER A 22 -21.208 -2.908 14.008 1.00 0.00 C ATOM 306 OG SER A 22 -20.988 -1.857 14.933 1.00 0.00 O ATOM 0 H SER A 22 -21.033 -4.912 12.517 1.00 0.00 H new ATOM 0 HA SER A 22 -19.398 -2.559 12.906 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.871 -2.565 13.214 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.710 -3.737 14.507 1.00 0.00 H new ATOM 0 HG SER A 22 -21.846 -1.563 15.304 1.00 0.00 H new ATOM 312 N GLY A 23 -18.931 -5.231 14.665 1.00 0.00 N ATOM 313 CA GLY A 23 -18.091 -5.830 15.685 1.00 0.00 C ATOM 314 C GLY A 23 -16.617 -5.753 15.342 1.00 0.00 C ATOM 315 O GLY A 23 -16.245 -5.247 14.283 1.00 0.00 O ATOM 0 H GLY A 23 -19.465 -5.896 14.105 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.266 -5.328 16.636 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.376 -6.874 15.819 1.00 0.00 H new ATOM 319 N ARG A 24 -15.775 -6.253 16.240 1.00 0.00 N ATOM 320 CA ARG A 24 -14.332 -6.236 16.029 1.00 0.00 C ATOM 321 C ARG A 24 -13.966 -6.936 14.723 1.00 0.00 C ATOM 322 O ARG A 24 -13.072 -6.497 14.002 1.00 0.00 O ATOM 323 CB ARG A 24 -13.615 -6.909 17.200 1.00 0.00 C ATOM 324 CG ARG A 24 -13.967 -8.378 17.366 1.00 0.00 C ATOM 325 CD ARG A 24 -13.823 -8.825 18.813 1.00 0.00 C ATOM 326 NE ARG A 24 -14.988 -9.577 19.272 1.00 0.00 N ATOM 327 CZ ARG A 24 -14.986 -10.348 20.354 1.00 0.00 C ATOM 328 NH1 ARG A 24 -13.885 -10.468 21.083 1.00 0.00 N ATOM 329 NH2 ARG A 24 -16.086 -11.000 20.707 1.00 0.00 N ATOM 0 H ARG A 24 -16.067 -6.675 17.121 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.011 -5.196 15.966 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.538 -6.816 17.058 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.862 -6.379 18.120 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.990 -8.548 17.032 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.319 -8.983 16.731 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.930 -9.442 18.915 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.681 -7.952 19.450 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.851 -9.506 18.732 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.038 -9.968 20.813 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.885 -11.060 21.913 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.934 -10.910 20.148 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.084 -11.592 21.538 1.00 0.00 H new ATOM 343 N ASN A 25 -14.663 -8.029 14.428 1.00 0.00 N ATOM 344 CA ASN A 25 -14.411 -8.791 13.211 1.00 0.00 C ATOM 345 C ASN A 25 -14.424 -7.880 11.986 1.00 0.00 C ATOM 346 O ASN A 25 -13.568 -7.989 11.110 1.00 0.00 O ATOM 347 CB ASN A 25 -15.456 -9.896 13.050 1.00 0.00 C ATOM 348 CG ASN A 25 -15.029 -11.196 13.704 1.00 0.00 C ATOM 349 OD1 ASN A 25 -14.272 -11.975 13.126 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.516 -11.435 14.916 1.00 0.00 N ATOM 0 H ASN A 25 -15.407 -8.406 15.015 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.423 -9.244 13.294 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.399 -9.566 13.485 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.638 -10.069 11.989 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.265 -12.294 15.406 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.141 -10.760 15.357 1.00 0.00 H new ATOM 357 N GLY A 26 -15.403 -6.982 11.934 1.00 0.00 N ATOM 358 CA GLY A 26 -15.510 -6.065 10.814 1.00 0.00 C ATOM 359 C GLY A 26 -14.388 -5.046 10.790 1.00 0.00 C ATOM 360 O GLY A 26 -13.782 -4.803 9.747 1.00 0.00 O ATOM 0 H GLY A 26 -16.124 -6.873 12.647 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.502 -6.631 9.883 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.467 -5.546 10.864 1.00 0.00 H new ATOM 364 N VAL A 27 -14.112 -4.445 11.944 1.00 0.00 N ATOM 365 CA VAL A 27 -13.056 -3.445 12.051 1.00 0.00 C ATOM 366 C VAL A 27 -11.710 -4.019 11.625 1.00 0.00 C ATOM 367 O VAL A 27 -10.973 -3.401 10.857 1.00 0.00 O ATOM 368 CB VAL A 27 -12.940 -2.905 13.489 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.968 -1.736 13.543 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.307 -2.497 14.017 1.00 0.00 C ATOM 0 H VAL A 27 -14.605 -4.633 12.817 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.325 -2.627 11.383 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.552 -3.699 14.127 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.899 -1.367 14.566 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.984 -2.065 13.208 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.324 -0.937 12.893 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.206 -2.118 15.034 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.726 -1.718 13.379 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.970 -3.362 14.016 1.00 0.00 H new ATOM 380 N LYS A 28 -11.394 -5.208 12.128 1.00 0.00 N ATOM 381 CA LYS A 28 -10.137 -5.869 11.799 1.00 0.00 C ATOM 382 C LYS A 28 -10.078 -6.218 10.316 1.00 0.00 C ATOM 383 O LYS A 28 -9.000 -6.270 9.722 1.00 0.00 O ATOM 384 CB LYS A 28 -9.968 -7.136 12.640 1.00 0.00 C ATOM 385 CG LYS A 28 -9.790 -6.863 14.123 1.00 0.00 C ATOM 386 CD LYS A 28 -8.512 -6.089 14.399 1.00 0.00 C ATOM 387 CE LYS A 28 -7.679 -6.755 15.483 1.00 0.00 C ATOM 388 NZ LYS A 28 -6.293 -6.213 15.528 1.00 0.00 N ATOM 0 H LYS A 28 -11.992 -5.734 12.766 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.323 -5.180 12.024 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.840 -7.774 12.499 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.104 -7.691 12.275 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.645 -6.299 14.495 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.769 -7.807 14.668 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.926 -6.014 13.483 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.760 -5.072 14.703 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.158 -6.608 16.451 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.643 -7.830 15.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.757 -6.692 16.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.827 -6.376 14.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.326 -5.192 15.723 1.00 0.00 H new ATOM 402 N LEU A 29 -11.242 -6.455 9.722 1.00 0.00 N ATOM 403 CA LEU A 29 -11.323 -6.798 8.306 1.00 0.00 C ATOM 404 C LEU A 29 -10.957 -5.601 7.434 1.00 0.00 C ATOM 405 O LEU A 29 -10.180 -5.725 6.487 1.00 0.00 O ATOM 406 CB LEU A 29 -12.731 -7.285 7.959 1.00 0.00 C ATOM 407 CG LEU A 29 -13.020 -8.759 8.242 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.513 -9.038 8.151 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.250 -9.649 7.277 1.00 0.00 C ATOM 0 H LEU A 29 -12.143 -6.416 10.199 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.610 -7.598 8.110 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.449 -6.682 8.514 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.908 -7.098 6.900 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.690 -8.985 9.256 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.699 -10.092 8.355 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.042 -8.427 8.882 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.868 -8.794 7.150 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.468 -10.695 7.494 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.549 -9.420 6.254 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.181 -9.470 7.391 1.00 0.00 H new ATOM 421 N ARG A 30 -11.520 -4.443 7.761 1.00 0.00 N ATOM 422 CA ARG A 30 -11.252 -3.224 7.009 1.00 0.00 C ATOM 423 C ARG A 30 -9.816 -2.756 7.224 1.00 0.00 C ATOM 424 O ARG A 30 -9.294 -1.948 6.457 1.00 0.00 O ATOM 425 CB ARG A 30 -12.227 -2.119 7.422 1.00 0.00 C ATOM 426 CG ARG A 30 -13.679 -2.441 7.111 1.00 0.00 C ATOM 427 CD ARG A 30 -14.412 -1.228 6.558 1.00 0.00 C ATOM 428 NE ARG A 30 -15.432 -0.738 7.481 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.455 0.024 7.108 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.593 0.379 5.839 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.343 0.431 8.007 1.00 0.00 N ATOM 0 H ARG A 30 -12.165 -4.323 8.542 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.389 -3.444 5.950 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.125 -1.937 8.492 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.952 -1.195 6.914 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.726 -3.256 6.389 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.178 -2.788 8.016 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.695 -0.433 6.355 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.878 -1.488 5.608 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.355 -0.994 8.465 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.913 0.067 5.145 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.379 0.964 5.556 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.240 0.159 8.985 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.128 1.016 7.720 1.00 0.00 H new ATOM 445 N ALA A 31 -9.183 -3.271 8.274 1.00 0.00 N ATOM 446 CA ALA A 31 -7.807 -2.907 8.589 1.00 0.00 C ATOM 447 C ALA A 31 -6.821 -3.866 7.930 1.00 0.00 C ATOM 448 O ALA A 31 -5.930 -3.445 7.193 1.00 0.00 O ATOM 449 CB ALA A 31 -7.599 -2.887 10.096 1.00 0.00 C ATOM 0 H ALA A 31 -9.601 -3.941 8.920 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.622 -1.908 8.194 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.567 -2.614 10.317 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.272 -2.158 10.547 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.808 -3.875 10.505 1.00 0.00 H new ATOM 455 N ASN A 32 -6.986 -5.156 8.201 1.00 0.00 N ATOM 456 CA ASN A 32 -6.109 -6.175 7.635 1.00 0.00 C ATOM 457 C ASN A 32 -6.453 -6.436 6.171 1.00 0.00 C ATOM 458 O ASN A 32 -5.692 -7.080 5.448 1.00 0.00 O ATOM 459 CB ASN A 32 -6.219 -7.474 8.435 1.00 0.00 C ATOM 460 CG ASN A 32 -5.904 -7.276 9.905 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.823 -6.808 10.262 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.850 -7.632 10.766 1.00 0.00 N ATOM 0 H ASN A 32 -7.719 -5.521 8.809 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.084 -5.808 7.690 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.227 -7.876 8.333 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.537 -8.214 8.017 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.695 -7.522 11.768 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.731 -8.016 10.425 1.00 0.00 H new ATOM 469 N CYS A 33 -7.604 -5.930 5.740 1.00 0.00 N ATOM 470 CA CYS A 33 -8.050 -6.108 4.363 1.00 0.00 C ATOM 471 C CYS A 33 -8.684 -4.827 3.828 1.00 0.00 C ATOM 472 O CYS A 33 -9.863 -4.807 3.472 1.00 0.00 O ATOM 473 CB CYS A 33 -9.049 -7.262 4.273 1.00 0.00 C ATOM 474 SG CYS A 33 -8.675 -8.658 5.383 1.00 0.00 S ATOM 0 H CYS A 33 -8.245 -5.393 6.325 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.179 -6.344 3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.045 -6.885 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.076 -7.626 3.246 1.00 0.00 H new ATOM 479 N LYS A 34 -7.895 -3.760 3.775 1.00 0.00 N ATOM 480 CA LYS A 34 -8.378 -2.475 3.282 1.00 0.00 C ATOM 481 C LYS A 34 -8.849 -2.589 1.835 1.00 0.00 C ATOM 482 O LYS A 34 -9.600 -1.744 1.348 1.00 0.00 O ATOM 483 CB LYS A 34 -7.276 -1.419 3.388 1.00 0.00 C ATOM 484 CG LYS A 34 -6.589 -1.391 4.743 1.00 0.00 C ATOM 485 CD LYS A 34 -6.314 0.033 5.199 1.00 0.00 C ATOM 486 CE LYS A 34 -4.827 0.352 5.165 1.00 0.00 C ATOM 487 NZ LYS A 34 -4.574 1.778 4.823 1.00 0.00 N ATOM 0 H LYS A 34 -6.918 -3.759 4.067 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.224 -2.172 3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.530 -1.606 2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.705 -0.437 3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.214 -1.896 5.480 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.651 -1.944 4.688 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.852 0.732 4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.694 0.172 6.211 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.385 0.127 6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.334 -0.290 4.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.549 1.955 4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.973 1.986 3.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.022 2.390 5.534 1.00 0.00 H new ATOM 501 N LYS A 35 -8.405 -3.640 1.155 1.00 0.00 N ATOM 502 CA LYS A 35 -8.783 -3.868 -0.235 1.00 0.00 C ATOM 503 C LYS A 35 -10.004 -4.777 -0.325 1.00 0.00 C ATOM 504 O LYS A 35 -11.017 -4.417 -0.926 1.00 0.00 O ATOM 505 CB LYS A 35 -7.616 -4.485 -1.008 1.00 0.00 C ATOM 506 CG LYS A 35 -7.957 -4.839 -2.445 1.00 0.00 C ATOM 507 CD LYS A 35 -7.576 -6.273 -2.772 1.00 0.00 C ATOM 508 CE LYS A 35 -8.697 -6.994 -3.506 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.191 -7.748 -4.687 1.00 0.00 N ATOM 0 H LYS A 35 -7.782 -4.348 1.544 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.036 -2.905 -0.679 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.779 -3.787 -1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.284 -5.385 -0.490 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.025 -4.698 -2.612 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.437 -4.160 -3.121 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.675 -6.280 -3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.340 -6.807 -1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.196 -7.681 -2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.444 -6.269 -3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.985 -8.225 -5.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.738 -7.089 -5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.497 -8.457 -4.375 1.00 0.00 H new ATOM 523 N THR A 36 -9.903 -5.958 0.277 1.00 0.00 N ATOM 524 CA THR A 36 -10.999 -6.919 0.265 1.00 0.00 C ATOM 525 C THR A 36 -12.302 -6.272 0.720 1.00 0.00 C ATOM 526 O THR A 36 -13.388 -6.690 0.318 1.00 0.00 O ATOM 527 CB THR A 36 -10.696 -8.128 1.170 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.408 -8.668 0.852 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.758 -9.205 1.008 1.00 0.00 C ATOM 0 H THR A 36 -9.073 -6.272 0.779 1.00 0.00 H new ATOM 0 HA THR A 36 -11.107 -7.263 -0.764 1.00 0.00 H new ATOM 0 HB THR A 36 -10.701 -7.789 2.206 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.716 -8.006 1.059 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.523 -10.049 1.657 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.732 -8.799 1.280 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.781 -9.540 -0.029 1.00 0.00 H new ATOM 537 N CYS A 37 -12.187 -5.248 1.560 1.00 0.00 N ATOM 538 CA CYS A 37 -13.357 -4.543 2.070 1.00 0.00 C ATOM 539 C CYS A 37 -13.730 -3.378 1.157 1.00 0.00 C ATOM 540 O CYS A 37 -14.897 -3.001 1.060 1.00 0.00 O ATOM 541 CB CYS A 37 -13.091 -4.030 3.486 1.00 0.00 C ATOM 542 SG CYS A 37 -12.944 -5.345 4.738 1.00 0.00 S ATOM 0 H CYS A 37 -11.296 -4.888 1.902 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.191 -5.244 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.173 -3.443 3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.898 -3.357 3.775 1.00 0.00 H new ATOM 547 N GLY A 38 -12.729 -2.812 0.489 1.00 0.00 N ATOM 548 CA GLY A 38 -12.971 -1.697 -0.407 1.00 0.00 C ATOM 549 C GLY A 38 -12.799 -0.355 0.277 1.00 0.00 C ATOM 550 O GLY A 38 -13.779 0.285 0.660 1.00 0.00 O ATOM 0 H GLY A 38 -11.754 -3.106 0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.287 -1.760 -1.253 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.982 -1.770 -0.808 1.00 0.00 H new ATOM 554 N LEU A 39 -11.551 0.071 0.432 1.00 0.00 N ATOM 555 CA LEU A 39 -11.252 1.346 1.077 1.00 0.00 C ATOM 556 C LEU A 39 -10.236 2.142 0.265 1.00 0.00 C ATOM 557 O LEU A 39 -9.770 3.197 0.697 1.00 0.00 O ATOM 558 CB LEU A 39 -10.721 1.111 2.492 1.00 0.00 C ATOM 559 CG LEU A 39 -11.712 0.512 3.491 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.991 -0.387 4.483 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.469 1.613 4.218 1.00 0.00 C ATOM 0 H LEU A 39 -10.729 -0.447 0.120 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.175 1.923 1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.856 0.451 2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.367 2.063 2.888 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.433 -0.093 2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.712 -0.804 5.186 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.496 -1.197 3.947 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.248 0.195 5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.169 1.168 4.925 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.763 2.245 4.757 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.018 2.216 3.495 1.00 0.00 H new ATOM 573 N CYS A 40 -9.898 1.631 -0.914 1.00 0.00 N ATOM 574 CA CYS A 40 -8.939 2.295 -1.789 1.00 0.00 C ATOM 575 C CYS A 40 -9.524 3.583 -2.361 1.00 0.00 C ATOM 576 O CYS A 40 -10.404 3.548 -3.221 1.00 0.00 O ATOM 577 CB CYS A 40 -8.524 1.360 -2.927 1.00 0.00 C ATOM 578 SG CYS A 40 -8.113 -0.331 -2.389 1.00 0.00 S ATOM 0 H CYS A 40 -10.274 0.759 -1.286 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.060 2.549 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.333 1.311 -3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.661 1.787 -3.437 1.00 0.00 H new TER 583 CYS A 40