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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 62:sc= 1.23 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 10 HIS : no HD1:sc= -0.0257 X(o=-0.026,f=-0.099) USER MOD Single : A 14 SER OG : rot -118:sc= 0.316 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 7:sc= 0.83 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0125 USER MOD Single : A 25 ASN : amide:sc= -0.235 K(o=-0.23,f=-2.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.184 X(o=-0.18,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 169:sc= 0.372 (180deg=0.29) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 60:sc= 0.272 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.099 6.980 1.730 1.00 0.00 N ATOM 2 CA ALA A 1 -1.624 5.834 2.462 1.00 0.00 C ATOM 3 C ALA A 1 -1.900 4.663 1.524 1.00 0.00 C ATOM 4 O ALA A 1 -2.882 4.667 0.783 1.00 0.00 O ATOM 5 CB ALA A 1 -2.890 6.221 3.212 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.920 7.762 2.392 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.210 6.714 1.260 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.792 7.283 1.016 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.870 5.519 3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.271 5.355 3.754 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.665 7.021 3.918 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.643 6.565 2.502 1.00 0.00 H new ATOM 11 N ALA A 2 -1.026 3.663 1.562 1.00 0.00 N ATOM 12 CA ALA A 2 -1.176 2.485 0.716 1.00 0.00 C ATOM 13 C ALA A 2 -2.406 1.677 1.115 1.00 0.00 C ATOM 14 O ALA A 2 -2.754 1.596 2.293 1.00 0.00 O ATOM 15 CB ALA A 2 0.073 1.619 0.790 1.00 0.00 C ATOM 0 H ALA A 2 -0.207 3.645 2.169 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.311 2.821 -0.312 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.053 0.743 0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.935 2.193 0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.233 1.299 1.820 1.00 0.00 H new ATOM 21 N CYS A 3 -3.062 1.080 0.125 1.00 0.00 N ATOM 22 CA CYS A 3 -4.255 0.278 0.372 1.00 0.00 C ATOM 23 C CYS A 3 -4.131 -1.096 -0.281 1.00 0.00 C ATOM 24 O CYS A 3 -3.917 -1.204 -1.488 1.00 0.00 O ATOM 25 CB CYS A 3 -5.497 0.997 -0.159 1.00 0.00 C ATOM 26 SG CYS A 3 -7.004 -0.025 -0.161 1.00 0.00 S ATOM 0 H CYS A 3 -2.788 1.136 -0.856 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.355 0.142 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.675 1.886 0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.300 1.337 -1.176 1.00 0.00 H new ATOM 31 N SER A 4 -4.268 -2.143 0.527 1.00 0.00 N ATOM 32 CA SER A 4 -4.168 -3.510 0.029 1.00 0.00 C ATOM 33 C SER A 4 -4.438 -4.515 1.145 1.00 0.00 C ATOM 34 O SER A 4 -4.767 -4.137 2.270 1.00 0.00 O ATOM 35 CB SER A 4 -2.782 -3.757 -0.571 1.00 0.00 C ATOM 36 OG SER A 4 -2.763 -3.450 -1.954 1.00 0.00 O ATOM 0 H SER A 4 -4.448 -2.071 1.528 1.00 0.00 H new ATOM 0 HA SER A 4 -4.921 -3.644 -0.748 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.043 -3.148 -0.050 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.498 -4.799 -0.423 1.00 0.00 H new ATOM 0 HG SER A 4 -2.964 -2.499 -2.081 1.00 0.00 H new ATOM 42 N ASP A 5 -4.298 -5.796 0.825 1.00 0.00 N ATOM 43 CA ASP A 5 -4.525 -6.857 1.799 1.00 0.00 C ATOM 44 C ASP A 5 -3.232 -7.215 2.525 1.00 0.00 C ATOM 45 O ASP A 5 -2.195 -7.427 1.898 1.00 0.00 O ATOM 46 CB ASP A 5 -5.098 -8.097 1.110 1.00 0.00 C ATOM 47 CG ASP A 5 -6.174 -7.753 0.100 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.821 -7.360 -1.032 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.369 -7.875 0.441 1.00 0.00 O ATOM 0 H ASP A 5 -4.028 -6.125 -0.102 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.244 -6.494 2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.293 -8.636 0.610 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.511 -8.769 1.862 1.00 0.00 H new ATOM 54 N ARG A 6 -3.302 -7.278 3.851 1.00 0.00 N ATOM 55 CA ARG A 6 -2.137 -7.607 4.663 1.00 0.00 C ATOM 56 C ARG A 6 -2.368 -8.894 5.450 1.00 0.00 C ATOM 57 O ARG A 6 -1.420 -9.574 5.839 1.00 0.00 O ATOM 58 CB ARG A 6 -1.816 -6.460 5.622 1.00 0.00 C ATOM 59 CG ARG A 6 -3.042 -5.678 6.068 1.00 0.00 C ATOM 60 CD ARG A 6 -3.397 -4.585 5.073 1.00 0.00 C ATOM 61 NE ARG A 6 -2.777 -3.308 5.419 1.00 0.00 N ATOM 62 CZ ARG A 6 -1.639 -2.875 4.888 1.00 0.00 C ATOM 63 NH1 ARG A 6 -0.999 -3.613 3.991 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.139 -1.702 5.254 1.00 0.00 N ATOM 0 H ARG A 6 -4.153 -7.105 4.385 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.290 -7.758 3.993 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.313 -6.863 6.501 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.117 -5.778 5.138 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.887 -6.357 6.181 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.856 -5.235 7.046 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.077 -4.885 4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.480 -4.465 5.038 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.244 -2.716 6.106 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.380 -4.515 3.707 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.125 -3.278 3.585 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.628 -1.132 5.944 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.265 -1.370 4.846 1.00 0.00 H new ATOM 78 N ALA A 7 -3.636 -9.220 5.681 1.00 0.00 N ATOM 79 CA ALA A 7 -3.992 -10.424 6.420 1.00 0.00 C ATOM 80 C ALA A 7 -3.312 -11.654 5.827 1.00 0.00 C ATOM 81 O ALA A 7 -2.665 -11.574 4.783 1.00 0.00 O ATOM 82 CB ALA A 7 -5.502 -10.609 6.432 1.00 0.00 C ATOM 0 H ALA A 7 -4.433 -8.667 5.367 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.643 -10.307 7.446 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.753 -11.512 6.988 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.970 -9.748 6.909 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.866 -10.700 5.408 1.00 0.00 H new ATOM 88 N HIS A 8 -3.461 -12.790 6.501 1.00 0.00 N ATOM 89 CA HIS A 8 -2.861 -14.037 6.040 1.00 0.00 C ATOM 90 C HIS A 8 -3.264 -14.333 4.599 1.00 0.00 C ATOM 91 O HIS A 8 -2.547 -15.019 3.872 1.00 0.00 O ATOM 92 CB HIS A 8 -3.278 -15.194 6.947 1.00 0.00 C ATOM 93 CG HIS A 8 -2.342 -15.425 8.093 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.686 -14.403 8.747 1.00 0.00 N ATOM 95 CD2 HIS A 8 -1.953 -16.570 8.702 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.933 -14.909 9.707 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.078 -16.222 9.702 1.00 0.00 N ATOM 0 H HIS A 8 -3.992 -12.873 7.368 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.777 -13.927 6.080 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.276 -14.997 7.338 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.343 -16.105 6.353 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.271 -17.570 8.449 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.305 -14.345 10.381 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.615 -16.872 10.338 1.00 0.00 H new ATOM 105 N GLY A 9 -4.418 -13.812 4.192 1.00 0.00 N ATOM 106 CA GLY A 9 -4.896 -14.033 2.840 1.00 0.00 C ATOM 107 C GLY A 9 -6.301 -14.602 2.808 1.00 0.00 C ATOM 108 O GLY A 9 -7.242 -13.927 2.390 1.00 0.00 O ATOM 0 H GLY A 9 -5.030 -13.241 4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.876 -13.091 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.219 -14.715 2.325 1.00 0.00 H new ATOM 112 N HIS A 10 -6.443 -15.848 3.249 1.00 0.00 N ATOM 113 CA HIS A 10 -7.744 -16.508 3.268 1.00 0.00 C ATOM 114 C HIS A 10 -8.656 -15.882 4.320 1.00 0.00 C ATOM 115 O HIS A 10 -9.865 -16.111 4.321 1.00 0.00 O ATOM 116 CB HIS A 10 -7.577 -18.002 3.545 1.00 0.00 C ATOM 117 CG HIS A 10 -6.511 -18.650 2.716 1.00 0.00 C ATOM 118 ND1 HIS A 10 -5.256 -18.947 3.203 1.00 0.00 N ATOM 119 CD2 HIS A 10 -6.519 -19.059 1.426 1.00 0.00 C ATOM 120 CE1 HIS A 10 -4.537 -19.509 2.247 1.00 0.00 C ATOM 121 NE2 HIS A 10 -5.281 -19.589 1.159 1.00 0.00 N ATOM 0 H HIS A 10 -5.674 -16.420 3.598 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.205 -16.377 2.289 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.341 -18.143 4.600 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.526 -18.506 3.360 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.346 -18.983 0.735 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.515 -19.846 2.340 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.984 -19.981 0.265 1.00 0.00 H new ATOM 129 N ILE A 11 -8.067 -15.093 5.212 1.00 0.00 N ATOM 130 CA ILE A 11 -8.826 -14.435 6.268 1.00 0.00 C ATOM 131 C ILE A 11 -9.797 -13.411 5.690 1.00 0.00 C ATOM 132 O ILE A 11 -10.932 -13.287 6.150 1.00 0.00 O ATOM 133 CB ILE A 11 -7.897 -13.734 7.276 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.006 -14.759 7.981 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.713 -12.947 8.290 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.608 -15.306 9.257 1.00 0.00 C ATOM 0 H ILE A 11 -7.067 -14.894 5.224 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.388 -15.213 6.785 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.258 -13.037 6.734 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.807 -15.586 7.299 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.046 -14.297 8.211 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.042 -12.457 8.996 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.308 -12.194 7.773 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.375 -13.625 8.829 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.922 -16.027 9.703 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.781 -14.489 9.957 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.554 -15.797 9.031 1.00 0.00 H new ATOM 148 N CYS A 12 -9.343 -12.679 4.678 1.00 0.00 N ATOM 149 CA CYS A 12 -10.171 -11.666 4.035 1.00 0.00 C ATOM 150 C CYS A 12 -11.280 -12.313 3.210 1.00 0.00 C ATOM 151 O CYS A 12 -12.440 -11.910 3.288 1.00 0.00 O ATOM 152 CB CYS A 12 -9.313 -10.769 3.141 1.00 0.00 C ATOM 153 SG CYS A 12 -7.741 -10.248 3.900 1.00 0.00 S ATOM 0 H CYS A 12 -8.406 -12.769 4.286 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.630 -11.059 4.815 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.098 -11.298 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.888 -9.882 2.876 1.00 0.00 H new ATOM 158 N GLU A 13 -10.913 -13.318 2.421 1.00 0.00 N ATOM 159 CA GLU A 13 -11.878 -14.020 1.582 1.00 0.00 C ATOM 160 C GLU A 13 -12.877 -14.797 2.434 1.00 0.00 C ATOM 161 O GLU A 13 -14.084 -14.742 2.198 1.00 0.00 O ATOM 162 CB GLU A 13 -11.156 -14.973 0.626 1.00 0.00 C ATOM 163 CG GLU A 13 -11.870 -15.158 -0.703 1.00 0.00 C ATOM 164 CD GLU A 13 -12.286 -16.596 -0.946 1.00 0.00 C ATOM 165 OE1 GLU A 13 -11.472 -17.362 -1.503 1.00 0.00 O ATOM 166 OE2 GLU A 13 -13.425 -16.954 -0.581 1.00 0.00 O ATOM 0 H GLU A 13 -9.956 -13.664 2.345 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.424 -13.277 1.001 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.151 -14.595 0.439 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.046 -15.944 1.108 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -12.753 -14.519 -0.729 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.216 -14.831 -1.511 1.00 0.00 H new ATOM 173 N SER A 14 -12.365 -15.520 3.425 1.00 0.00 N ATOM 174 CA SER A 14 -13.211 -16.311 4.310 1.00 0.00 C ATOM 175 C SER A 14 -14.305 -15.448 4.931 1.00 0.00 C ATOM 176 O SER A 14 -15.466 -15.852 5.001 1.00 0.00 O ATOM 177 CB SER A 14 -12.370 -16.958 5.412 1.00 0.00 C ATOM 178 OG SER A 14 -13.146 -17.855 6.187 1.00 0.00 O ATOM 0 H SER A 14 -11.368 -15.574 3.635 1.00 0.00 H new ATOM 0 HA SER A 14 -13.683 -17.094 3.716 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.530 -17.491 4.967 1.00 0.00 H new ATOM 0 HB3 SER A 14 -11.952 -16.184 6.056 1.00 0.00 H new ATOM 0 HG SER A 14 -13.180 -17.541 7.115 1.00 0.00 H new ATOM 184 N PHE A 15 -13.926 -14.256 5.381 1.00 0.00 N ATOM 185 CA PHE A 15 -14.873 -13.335 5.997 1.00 0.00 C ATOM 186 C PHE A 15 -14.943 -12.024 5.219 1.00 0.00 C ATOM 187 O PHE A 15 -14.915 -10.940 5.801 1.00 0.00 O ATOM 188 CB PHE A 15 -14.477 -13.058 7.449 1.00 0.00 C ATOM 189 CG PHE A 15 -14.247 -14.304 8.255 1.00 0.00 C ATOM 190 CD1 PHE A 15 -12.999 -14.906 8.283 1.00 0.00 C ATOM 191 CD2 PHE A 15 -15.278 -14.874 8.985 1.00 0.00 C ATOM 192 CE1 PHE A 15 -12.783 -16.053 9.025 1.00 0.00 C ATOM 193 CE2 PHE A 15 -15.068 -16.020 9.728 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.820 -16.611 9.747 1.00 0.00 C ATOM 0 H PHE A 15 -12.969 -13.906 5.330 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.858 -13.801 5.978 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.570 -12.454 7.461 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.260 -12.467 7.924 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -12.186 -14.474 7.719 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -16.257 -14.417 8.973 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.805 -16.512 9.040 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.880 -16.453 10.294 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.655 -17.508 10.325 1.00 0.00 H new ATOM 204 N LYS A 16 -15.032 -12.132 3.898 1.00 0.00 N ATOM 205 CA LYS A 16 -15.106 -10.958 3.037 1.00 0.00 C ATOM 206 C LYS A 16 -16.464 -10.274 3.165 1.00 0.00 C ATOM 207 O LYS A 16 -16.561 -9.049 3.097 1.00 0.00 O ATOM 208 CB LYS A 16 -14.857 -11.352 1.579 1.00 0.00 C ATOM 209 CG LYS A 16 -15.758 -12.472 1.090 1.00 0.00 C ATOM 210 CD LYS A 16 -16.618 -12.026 -0.081 1.00 0.00 C ATOM 211 CE LYS A 16 -17.992 -11.565 0.381 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.909 -11.318 -0.766 1.00 0.00 N ATOM 0 H LYS A 16 -15.055 -13.022 3.400 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.334 -10.257 3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.002 -10.477 0.945 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.817 -11.658 1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.149 -13.325 0.791 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.398 -12.807 1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.120 -11.214 -0.611 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.728 -12.849 -0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.426 -12.319 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.890 -10.652 0.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.835 -11.006 -0.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.507 -10.580 -1.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.027 -12.195 -1.312 1.00 0.00 H new ATOM 226 N SER A 17 -17.509 -11.073 3.352 1.00 0.00 N ATOM 227 CA SER A 17 -18.861 -10.545 3.488 1.00 0.00 C ATOM 228 C SER A 17 -19.079 -9.962 4.881 1.00 0.00 C ATOM 229 O SER A 17 -20.124 -9.376 5.165 1.00 0.00 O ATOM 230 CB SER A 17 -19.890 -11.643 3.215 1.00 0.00 C ATOM 231 OG SER A 17 -21.161 -11.292 3.735 1.00 0.00 O ATOM 0 H SER A 17 -17.445 -12.089 3.413 1.00 0.00 H new ATOM 0 HA SER A 17 -18.989 -9.748 2.756 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.968 -11.814 2.141 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.556 -12.579 3.664 1.00 0.00 H new ATOM 0 HG SER A 17 -21.134 -10.372 4.070 1.00 0.00 H new ATOM 237 N PHE A 18 -18.086 -10.128 5.747 1.00 0.00 N ATOM 238 CA PHE A 18 -18.168 -9.620 7.112 1.00 0.00 C ATOM 239 C PHE A 18 -17.478 -8.264 7.230 1.00 0.00 C ATOM 240 O PHE A 18 -17.378 -7.699 8.319 1.00 0.00 O ATOM 241 CB PHE A 18 -17.534 -10.614 8.088 1.00 0.00 C ATOM 242 CG PHE A 18 -18.232 -11.944 8.126 1.00 0.00 C ATOM 243 CD1 PHE A 18 -18.064 -12.859 7.099 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.054 -12.280 9.189 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.705 -14.083 7.131 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.698 -13.502 9.227 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.522 -14.405 8.197 1.00 0.00 C ATOM 0 H PHE A 18 -17.214 -10.610 5.528 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.221 -9.495 7.364 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.491 -10.768 7.811 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.538 -10.182 9.089 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.425 -12.613 6.264 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.193 -11.578 9.998 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.567 -14.787 6.323 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.338 -13.751 10.061 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.023 -15.362 8.225 1.00 0.00 H new ATOM 257 N CYS A 19 -17.003 -7.749 6.101 1.00 0.00 N ATOM 258 CA CYS A 19 -16.322 -6.460 6.076 1.00 0.00 C ATOM 259 C CYS A 19 -17.244 -5.347 6.566 1.00 0.00 C ATOM 260 O CYS A 19 -16.786 -4.333 7.093 1.00 0.00 O ATOM 261 CB CYS A 19 -15.833 -6.146 4.661 1.00 0.00 C ATOM 262 SG CYS A 19 -14.217 -6.882 4.252 1.00 0.00 S ATOM 0 H CYS A 19 -17.077 -8.205 5.191 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.464 -6.518 6.746 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.574 -6.502 3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.768 -5.064 4.542 1.00 0.00 H new ATOM 267 N LYS A 20 -18.546 -5.545 6.389 1.00 0.00 N ATOM 268 CA LYS A 20 -19.534 -4.560 6.814 1.00 0.00 C ATOM 269 C LYS A 20 -20.132 -4.938 8.165 1.00 0.00 C ATOM 270 O LYS A 20 -21.203 -4.457 8.537 1.00 0.00 O ATOM 271 CB LYS A 20 -20.645 -4.439 5.768 1.00 0.00 C ATOM 272 CG LYS A 20 -21.267 -5.770 5.384 1.00 0.00 C ATOM 273 CD LYS A 20 -22.759 -5.792 5.668 1.00 0.00 C ATOM 274 CE LYS A 20 -23.052 -6.307 7.069 1.00 0.00 C ATOM 275 NZ LYS A 20 -24.154 -7.309 7.072 1.00 0.00 N ATOM 0 H LYS A 20 -18.942 -6.379 5.954 1.00 0.00 H new ATOM 0 HA LYS A 20 -19.032 -3.598 6.915 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.424 -3.781 6.153 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.240 -3.965 4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.095 -5.961 4.325 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.779 -6.573 5.936 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.167 -4.787 5.556 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -23.261 -6.423 4.935 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -22.151 -6.757 7.487 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -23.320 -5.471 7.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -24.323 -7.636 8.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -25.021 -6.873 6.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -23.888 -8.119 6.476 1.00 0.00 H new ATOM 289 N ASP A 21 -19.434 -5.799 8.896 1.00 0.00 N ATOM 290 CA ASP A 21 -19.895 -6.239 10.208 1.00 0.00 C ATOM 291 C ASP A 21 -19.595 -5.186 11.270 1.00 0.00 C ATOM 292 O ASP A 21 -18.465 -4.711 11.386 1.00 0.00 O ATOM 293 CB ASP A 21 -19.235 -7.566 10.586 1.00 0.00 C ATOM 294 CG ASP A 21 -19.995 -8.302 11.671 1.00 0.00 C ATOM 295 OD1 ASP A 21 -21.160 -8.678 11.428 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.424 -8.502 12.764 1.00 0.00 O ATOM 0 H ASP A 21 -18.546 -6.207 8.603 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.975 -6.381 10.158 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -19.166 -8.199 9.701 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.216 -7.378 10.924 1.00 0.00 H new ATOM 301 N SER A 22 -20.615 -4.826 12.043 1.00 0.00 N ATOM 302 CA SER A 22 -20.462 -3.825 13.093 1.00 0.00 C ATOM 303 C SER A 22 -19.849 -4.443 14.347 1.00 0.00 C ATOM 304 O SER A 22 -20.419 -4.361 15.434 1.00 0.00 O ATOM 305 CB SER A 22 -21.815 -3.197 13.429 1.00 0.00 C ATOM 306 OG SER A 22 -22.808 -4.192 13.611 1.00 0.00 O ATOM 0 H SER A 22 -21.556 -5.212 11.962 1.00 0.00 H new ATOM 0 HA SER A 22 -19.791 -3.049 12.726 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.726 -2.597 14.335 1.00 0.00 H new ATOM 0 HB3 SER A 22 -22.115 -2.522 12.628 1.00 0.00 H new ATOM 0 HG SER A 22 -23.663 -3.765 13.827 1.00 0.00 H new ATOM 312 N GLY A 23 -18.683 -5.062 14.185 1.00 0.00 N ATOM 313 CA GLY A 23 -18.012 -5.685 15.311 1.00 0.00 C ATOM 314 C GLY A 23 -16.511 -5.772 15.115 1.00 0.00 C ATOM 315 O GLY A 23 -15.986 -5.334 14.092 1.00 0.00 O ATOM 0 H GLY A 23 -18.192 -5.143 13.295 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.225 -5.117 16.217 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.415 -6.687 15.461 1.00 0.00 H new ATOM 319 N ARG A 24 -15.820 -6.337 16.099 1.00 0.00 N ATOM 320 CA ARG A 24 -14.370 -6.477 16.031 1.00 0.00 C ATOM 321 C ARG A 24 -13.949 -7.155 14.731 1.00 0.00 C ATOM 322 O ARG A 24 -12.966 -6.763 14.105 1.00 0.00 O ATOM 323 CB ARG A 24 -13.858 -7.281 17.227 1.00 0.00 C ATOM 324 CG ARG A 24 -14.358 -6.766 18.567 1.00 0.00 C ATOM 325 CD ARG A 24 -13.214 -6.563 19.548 1.00 0.00 C ATOM 326 NE ARG A 24 -13.641 -6.742 20.933 1.00 0.00 N ATOM 327 CZ ARG A 24 -12.846 -6.546 21.979 1.00 0.00 C ATOM 328 NH1 ARG A 24 -11.588 -6.167 21.798 1.00 0.00 N ATOM 329 NH2 ARG A 24 -13.308 -6.730 23.209 1.00 0.00 N ATOM 0 H ARG A 24 -16.240 -6.705 16.952 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.932 -5.479 16.058 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.162 -8.321 17.111 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.768 -7.265 17.225 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.886 -5.823 18.422 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.076 -7.472 18.985 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.414 -7.267 19.322 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.802 -5.562 19.422 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.603 -7.034 21.107 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.229 -6.025 20.854 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.980 -6.017 22.603 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.275 -7.022 23.352 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.697 -6.579 24.011 1.00 0.00 H new ATOM 343 N ASN A 25 -14.702 -8.175 14.331 1.00 0.00 N ATOM 344 CA ASN A 25 -14.406 -8.909 13.106 1.00 0.00 C ATOM 345 C ASN A 25 -14.414 -7.976 11.898 1.00 0.00 C ATOM 346 O ASN A 25 -13.572 -8.090 11.008 1.00 0.00 O ATOM 347 CB ASN A 25 -15.424 -10.033 12.902 1.00 0.00 C ATOM 348 CG ASN A 25 -14.982 -11.335 13.542 1.00 0.00 C ATOM 349 OD1 ASN A 25 -13.848 -11.460 14.004 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.879 -12.314 13.571 1.00 0.00 N ATOM 0 H ASN A 25 -15.521 -8.512 14.837 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.410 -9.342 13.203 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.383 -9.732 13.323 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.579 -10.190 11.835 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.639 -13.213 13.988 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.808 -12.167 13.176 1.00 0.00 H new ATOM 357 N GLY A 26 -15.370 -7.053 11.876 1.00 0.00 N ATOM 358 CA GLY A 26 -15.469 -6.114 10.774 1.00 0.00 C ATOM 359 C GLY A 26 -14.315 -5.131 10.745 1.00 0.00 C ATOM 360 O GLY A 26 -13.707 -4.907 9.698 1.00 0.00 O ATOM 0 H GLY A 26 -16.078 -6.939 12.602 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.498 -6.664 9.833 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.408 -5.565 10.851 1.00 0.00 H new ATOM 364 N VAL A 27 -14.012 -4.542 11.897 1.00 0.00 N ATOM 365 CA VAL A 27 -12.923 -3.577 11.999 1.00 0.00 C ATOM 366 C VAL A 27 -11.599 -4.195 11.566 1.00 0.00 C ATOM 367 O VAL A 27 -10.848 -3.603 10.791 1.00 0.00 O ATOM 368 CB VAL A 27 -12.782 -3.040 13.436 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.698 -1.976 13.504 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.111 -2.491 13.932 1.00 0.00 C ATOM 0 H VAL A 27 -14.505 -4.716 12.773 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.169 -2.750 11.333 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.490 -3.864 14.087 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.613 -1.608 14.527 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.746 -2.406 13.192 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.957 -1.150 12.842 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -13.993 -2.116 14.949 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.435 -1.679 13.281 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.859 -3.284 13.922 1.00 0.00 H new ATOM 380 N LYS A 28 -11.317 -5.391 12.073 1.00 0.00 N ATOM 381 CA LYS A 28 -10.083 -6.093 11.738 1.00 0.00 C ATOM 382 C LYS A 28 -10.043 -6.445 10.255 1.00 0.00 C ATOM 383 O LYS A 28 -8.969 -6.554 9.661 1.00 0.00 O ATOM 384 CB LYS A 28 -9.952 -7.365 12.579 1.00 0.00 C ATOM 385 CG LYS A 28 -9.765 -7.096 14.063 1.00 0.00 C ATOM 386 CD LYS A 28 -8.425 -6.437 14.345 1.00 0.00 C ATOM 387 CE LYS A 28 -7.814 -6.950 15.640 1.00 0.00 C ATOM 388 NZ LYS A 28 -8.231 -6.131 16.813 1.00 0.00 N ATOM 0 H LYS A 28 -11.927 -5.894 12.718 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.246 -5.431 11.959 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.843 -7.977 12.439 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.105 -7.946 12.214 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.570 -6.454 14.422 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.834 -8.033 14.615 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.742 -6.630 13.518 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.555 -5.356 14.406 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.112 -7.987 15.797 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.727 -6.940 15.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.794 -6.513 17.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.924 -5.147 16.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.266 -6.161 16.907 1.00 0.00 H new ATOM 402 N LEU A 29 -11.218 -6.621 9.661 1.00 0.00 N ATOM 403 CA LEU A 29 -11.317 -6.959 8.245 1.00 0.00 C ATOM 404 C LEU A 29 -10.929 -5.769 7.373 1.00 0.00 C ATOM 405 O LEU A 29 -10.156 -5.908 6.425 1.00 0.00 O ATOM 406 CB LEU A 29 -12.738 -7.413 7.907 1.00 0.00 C ATOM 407 CG LEU A 29 -13.055 -8.884 8.177 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.555 -9.125 8.124 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.334 -9.777 7.177 1.00 0.00 C ATOM 0 H LEU A 29 -12.116 -6.535 10.138 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.624 -7.775 8.042 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.438 -6.801 8.475 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.921 -7.210 6.852 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.703 -9.134 9.178 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.762 -10.177 8.319 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.049 -8.513 8.879 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.932 -8.858 7.137 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.571 -10.821 7.384 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.656 -9.525 6.166 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.258 -9.625 7.263 1.00 0.00 H new ATOM 421 N ARG A 30 -11.470 -4.601 7.701 1.00 0.00 N ATOM 422 CA ARG A 30 -11.180 -3.386 6.948 1.00 0.00 C ATOM 423 C ARG A 30 -9.736 -2.944 7.164 1.00 0.00 C ATOM 424 O ARG A 30 -9.209 -2.122 6.416 1.00 0.00 O ATOM 425 CB ARG A 30 -12.135 -2.265 7.360 1.00 0.00 C ATOM 426 CG ARG A 30 -13.591 -2.554 7.033 1.00 0.00 C ATOM 427 CD ARG A 30 -14.306 -1.312 6.525 1.00 0.00 C ATOM 428 NE ARG A 30 -15.313 -0.835 7.468 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.316 -0.033 7.129 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.445 0.379 5.876 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.193 0.359 8.045 1.00 0.00 N ATOM 0 H ARG A 30 -12.112 -4.470 8.483 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.321 -3.603 5.889 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.039 -2.094 8.432 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.836 -1.343 6.862 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.647 -3.340 6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.097 -2.928 7.923 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.577 -0.523 6.344 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.781 -1.533 5.569 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.243 -1.134 8.441 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.773 0.080 5.169 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.216 0.995 5.618 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.097 0.044 9.010 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.963 0.975 7.783 1.00 0.00 H new ATOM 445 N ALA A 31 -9.101 -3.496 8.194 1.00 0.00 N ATOM 446 CA ALA A 31 -7.718 -3.160 8.508 1.00 0.00 C ATOM 447 C ALA A 31 -6.753 -4.150 7.865 1.00 0.00 C ATOM 448 O ALA A 31 -5.838 -3.759 7.142 1.00 0.00 O ATOM 449 CB ALA A 31 -7.514 -3.122 10.015 1.00 0.00 C ATOM 0 H ALA A 31 -9.523 -4.178 8.825 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.508 -2.172 8.099 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.477 -2.870 10.236 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.171 -2.370 10.452 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.748 -4.099 10.439 1.00 0.00 H new ATOM 455 N ASN A 32 -6.963 -5.434 8.136 1.00 0.00 N ATOM 456 CA ASN A 32 -6.110 -6.481 7.585 1.00 0.00 C ATOM 457 C ASN A 32 -6.465 -6.761 6.127 1.00 0.00 C ATOM 458 O ASN A 32 -5.730 -7.450 5.420 1.00 0.00 O ATOM 459 CB ASN A 32 -6.244 -7.764 8.409 1.00 0.00 C ATOM 460 CG ASN A 32 -5.851 -7.562 9.859 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.741 -7.121 10.158 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.762 -7.886 10.770 1.00 0.00 N ATOM 0 H ASN A 32 -7.716 -5.775 8.734 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.078 -6.134 7.630 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.274 -8.118 8.360 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.618 -8.541 7.971 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.554 -7.773 11.762 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.670 -8.248 10.477 1.00 0.00 H new ATOM 469 N CYS A 33 -7.595 -6.220 5.685 1.00 0.00 N ATOM 470 CA CYS A 33 -8.048 -6.410 4.312 1.00 0.00 C ATOM 471 C CYS A 33 -8.676 -5.131 3.765 1.00 0.00 C ATOM 472 O CYS A 33 -9.854 -5.108 3.408 1.00 0.00 O ATOM 473 CB CYS A 33 -9.057 -7.558 4.240 1.00 0.00 C ATOM 474 SG CYS A 33 -8.650 -8.974 5.311 1.00 0.00 S ATOM 0 H CYS A 33 -8.214 -5.646 6.258 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.181 -6.659 3.700 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.042 -7.180 4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.125 -7.904 3.209 1.00 0.00 H new ATOM 479 N LYS A 34 -7.880 -4.069 3.701 1.00 0.00 N ATOM 480 CA LYS A 34 -8.355 -2.786 3.196 1.00 0.00 C ATOM 481 C LYS A 34 -8.832 -2.913 1.753 1.00 0.00 C ATOM 482 O LYS A 34 -9.579 -2.068 1.258 1.00 0.00 O ATOM 483 CB LYS A 34 -7.246 -1.736 3.288 1.00 0.00 C ATOM 484 CG LYS A 34 -6.556 -1.697 4.640 1.00 0.00 C ATOM 485 CD LYS A 34 -6.338 -0.270 5.114 1.00 0.00 C ATOM 486 CE LYS A 34 -6.570 -0.138 6.611 1.00 0.00 C ATOM 487 NZ LYS A 34 -5.476 -0.769 7.400 1.00 0.00 N ATOM 0 H LYS A 34 -6.903 -4.071 3.993 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.197 -2.470 3.812 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.503 -1.936 2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.669 -0.754 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.157 -2.237 5.372 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.597 -2.210 4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.322 0.043 4.873 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.013 0.399 4.580 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.646 0.917 6.875 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.521 -0.602 6.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.570 -0.500 8.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.537 -1.804 7.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.556 -0.445 7.039 1.00 0.00 H new ATOM 501 N LYS A 35 -8.397 -3.974 1.081 1.00 0.00 N ATOM 502 CA LYS A 35 -8.781 -4.213 -0.305 1.00 0.00 C ATOM 503 C LYS A 35 -10.057 -5.047 -0.380 1.00 0.00 C ATOM 504 O LYS A 35 -11.040 -4.642 -1.000 1.00 0.00 O ATOM 505 CB LYS A 35 -7.651 -4.922 -1.054 1.00 0.00 C ATOM 506 CG LYS A 35 -7.769 -4.827 -2.565 1.00 0.00 C ATOM 507 CD LYS A 35 -7.497 -3.415 -3.057 1.00 0.00 C ATOM 508 CE LYS A 35 -8.643 -2.892 -3.909 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.559 -3.382 -5.313 1.00 0.00 N ATOM 0 H LYS A 35 -7.778 -4.682 1.475 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.970 -3.248 -0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.697 -4.494 -0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.638 -5.973 -0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.065 -5.517 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.768 -5.135 -2.873 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.345 -2.754 -2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.575 -3.402 -3.638 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.592 -3.203 -3.472 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.632 -1.802 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.358 -3.003 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.665 -3.064 -5.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.596 -4.421 -5.321 1.00 0.00 H new ATOM 523 N THR A 36 -10.034 -6.214 0.258 1.00 0.00 N ATOM 524 CA THR A 36 -11.188 -7.104 0.263 1.00 0.00 C ATOM 525 C THR A 36 -12.451 -6.364 0.690 1.00 0.00 C ATOM 526 O THR A 36 -13.559 -6.734 0.302 1.00 0.00 O ATOM 527 CB THR A 36 -10.967 -8.304 1.204 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.819 -9.050 0.784 1.00 0.00 O ATOM 529 CG2 THR A 36 -12.188 -9.210 1.221 1.00 0.00 C ATOM 0 H THR A 36 -9.229 -6.564 0.777 1.00 0.00 H new ATOM 0 HA THR A 36 -11.311 -7.469 -0.757 1.00 0.00 H new ATOM 0 HB THR A 36 -10.804 -7.922 2.212 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.027 -8.474 0.811 1.00 0.00 H new ATOM 0 HG21 THR A 36 -12.008 -10.050 1.892 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.054 -8.647 1.568 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.378 -9.584 0.215 1.00 0.00 H new ATOM 537 N CYS A 37 -12.276 -5.318 1.490 1.00 0.00 N ATOM 538 CA CYS A 37 -13.402 -4.525 1.969 1.00 0.00 C ATOM 539 C CYS A 37 -13.637 -3.315 1.070 1.00 0.00 C ATOM 540 O CYS A 37 -14.754 -2.807 0.974 1.00 0.00 O ATOM 541 CB CYS A 37 -13.153 -4.066 3.407 1.00 0.00 C ATOM 542 SG CYS A 37 -12.934 -5.429 4.596 1.00 0.00 S ATOM 0 H CYS A 37 -11.365 -5.000 1.820 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.293 -5.152 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.265 -3.435 3.427 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.991 -3.448 3.730 1.00 0.00 H new ATOM 547 N GLY A 38 -12.576 -2.858 0.412 1.00 0.00 N ATOM 548 CA GLY A 38 -12.687 -1.711 -0.470 1.00 0.00 C ATOM 549 C GLY A 38 -12.603 -0.395 0.276 1.00 0.00 C ATOM 550 O GLY A 38 -13.627 0.201 0.616 1.00 0.00 O ATOM 0 H GLY A 38 -11.641 -3.262 0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.894 -1.753 -1.217 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.634 -1.760 -1.008 1.00 0.00 H new ATOM 554 N LEU A 39 -11.383 0.061 0.534 1.00 0.00 N ATOM 555 CA LEU A 39 -11.169 1.315 1.247 1.00 0.00 C ATOM 556 C LEU A 39 -10.208 2.220 0.482 1.00 0.00 C ATOM 557 O LEU A 39 -9.897 3.327 0.922 1.00 0.00 O ATOM 558 CB LEU A 39 -10.621 1.041 2.649 1.00 0.00 C ATOM 559 CG LEU A 39 -11.574 0.337 3.616 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.803 -0.585 4.548 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.374 1.357 4.413 1.00 0.00 C ATOM 0 H LEU A 39 -10.526 -0.419 0.260 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.129 1.824 1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.720 0.436 2.553 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.321 1.991 3.092 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.271 -0.267 3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.497 -1.077 5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.275 -1.337 3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.083 -0.002 5.123 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.047 0.838 5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.693 1.988 4.984 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.956 1.976 3.731 1.00 0.00 H new ATOM 573 N CYS A 40 -9.743 1.742 -0.668 1.00 0.00 N ATOM 574 CA CYS A 40 -8.820 2.508 -1.497 1.00 0.00 C ATOM 575 C CYS A 40 -9.520 3.711 -2.123 1.00 0.00 C ATOM 576 O CYS A 40 -10.698 3.642 -2.474 1.00 0.00 O ATOM 577 CB CYS A 40 -8.230 1.619 -2.593 1.00 0.00 C ATOM 578 SG CYS A 40 -7.640 0.000 -2.002 1.00 0.00 S ATOM 0 H CYS A 40 -9.990 0.828 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.014 2.871 -0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.986 1.459 -3.362 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.401 2.145 -3.065 1.00 0.00 H new TER 583 CYS A 40