USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 321 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 ASP N :NH3+ -104:sc= 0.0633 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0784 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 12 LYS NZ :NH3+ -131:sc= 1.2 (180deg=0.217) USER MOD Single : A 15 HIS : no HE2:sc= -3.67! C(o=-3.7!,f=-8.5!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= 0.0381 (180deg=-0.31) USER MOD Single : A 27 GLN : amide:sc= -4.1! C(o=-4.1!,f=-6.8!) USER MOD Single : A 34 LYS NZ :NH3+ 169:sc=-0.00371 (180deg=-0.129) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.873 USER MOD Single : A 40 LYS NZ :NH3+ 174:sc= 1.13 (180deg=1.03) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 18.407 -5.599 -1.894 1.00 0.00 N ATOM 2 CA ASP A 1 18.799 -4.602 -0.871 1.00 0.00 C ATOM 3 C ASP A 1 19.280 -5.302 0.387 1.00 0.00 C ATOM 4 O ASP A 1 18.874 -6.427 0.681 1.00 0.00 O ATOM 5 CB ASP A 1 17.623 -3.683 -0.525 1.00 0.00 C ATOM 6 CG ASP A 1 16.466 -4.422 0.113 1.00 0.00 C ATOM 7 OD1 ASP A 1 16.411 -4.490 1.355 1.00 0.00 O ATOM 8 OD2 ASP A 1 15.605 -4.938 -0.629 1.00 0.00 O ATOM 0 H1 ASP A 1 19.147 -5.658 -2.623 1.00 0.00 H new ATOM 0 H2 ASP A 1 18.289 -6.529 -1.445 1.00 0.00 H new ATOM 0 H3 ASP A 1 17.510 -5.311 -2.334 1.00 0.00 H new ATOM 0 HA ASP A 1 19.608 -3.998 -1.282 1.00 0.00 H new ATOM 0 HB2 ASP A 1 17.966 -2.901 0.153 1.00 0.00 H new ATOM 0 HB3 ASP A 1 17.276 -3.188 -1.432 1.00 0.00 H new ATOM 15 N THR A 2 20.173 -4.647 1.104 1.00 0.00 N ATOM 16 CA THR A 2 20.645 -5.149 2.380 1.00 0.00 C ATOM 17 C THR A 2 19.935 -4.411 3.508 1.00 0.00 C ATOM 18 O THR A 2 19.884 -4.872 4.647 1.00 0.00 O ATOM 19 CB THR A 2 22.168 -4.968 2.511 1.00 0.00 C ATOM 20 OG1 THR A 2 22.814 -5.406 1.308 1.00 0.00 O ATOM 21 CG2 THR A 2 22.716 -5.759 3.688 1.00 0.00 C ATOM 0 H THR A 2 20.589 -3.759 0.822 1.00 0.00 H new ATOM 0 HA THR A 2 20.423 -6.214 2.441 1.00 0.00 H new ATOM 0 HB THR A 2 22.368 -3.910 2.679 1.00 0.00 H new ATOM 0 HG1 THR A 2 23.783 -5.287 1.395 1.00 0.00 H new ATOM 0 HG21 THR A 2 23.794 -5.612 3.755 1.00 0.00 H new ATOM 0 HG22 THR A 2 22.245 -5.415 4.609 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.503 -6.818 3.545 1.00 0.00 H new ATOM 29 N THR A 3 19.368 -3.271 3.161 1.00 0.00 N ATOM 30 CA THR A 3 18.648 -2.443 4.107 1.00 0.00 C ATOM 31 C THR A 3 17.621 -1.599 3.364 1.00 0.00 C ATOM 32 O THR A 3 17.781 -1.330 2.170 1.00 0.00 O ATOM 33 CB THR A 3 19.615 -1.534 4.904 1.00 0.00 C ATOM 34 OG1 THR A 3 18.891 -0.725 5.839 1.00 0.00 O ATOM 35 CG2 THR A 3 20.421 -0.642 3.971 1.00 0.00 C ATOM 0 H THR A 3 19.394 -2.893 2.214 1.00 0.00 H new ATOM 0 HA THR A 3 18.139 -3.092 4.820 1.00 0.00 H new ATOM 0 HB THR A 3 20.303 -2.180 5.449 1.00 0.00 H new ATOM 0 HG1 THR A 3 19.518 -0.158 6.335 1.00 0.00 H new ATOM 0 HG21 THR A 3 21.092 -0.014 4.557 1.00 0.00 H new ATOM 0 HG22 THR A 3 21.006 -1.261 3.291 1.00 0.00 H new ATOM 0 HG23 THR A 3 19.744 -0.011 3.396 1.00 0.00 H new ATOM 43 N SER A 4 16.558 -1.209 4.055 1.00 0.00 N ATOM 44 CA SER A 4 15.511 -0.417 3.441 1.00 0.00 C ATOM 45 C SER A 4 16.003 1.000 3.169 1.00 0.00 C ATOM 46 O SER A 4 16.022 1.846 4.066 1.00 0.00 O ATOM 47 CB SER A 4 14.278 -0.379 4.346 1.00 0.00 C ATOM 48 OG SER A 4 13.932 -1.684 4.786 1.00 0.00 O ATOM 0 H SER A 4 16.402 -1.430 5.039 1.00 0.00 H new ATOM 0 HA SER A 4 15.240 -0.880 2.492 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.474 0.260 5.207 1.00 0.00 H new ATOM 0 HB3 SER A 4 13.439 0.062 3.807 1.00 0.00 H new ATOM 0 HG SER A 4 13.142 -1.636 5.364 1.00 0.00 H new ATOM 54 N ASP A 5 16.420 1.241 1.935 1.00 0.00 N ATOM 55 CA ASP A 5 16.791 2.578 1.496 1.00 0.00 C ATOM 56 C ASP A 5 16.363 2.773 0.051 1.00 0.00 C ATOM 57 O ASP A 5 17.075 2.391 -0.880 1.00 0.00 O ATOM 58 CB ASP A 5 18.303 2.785 1.622 1.00 0.00 C ATOM 59 CG ASP A 5 18.723 4.206 1.313 1.00 0.00 C ATOM 60 OD1 ASP A 5 19.101 4.486 0.153 1.00 0.00 O ATOM 61 OD2 ASP A 5 18.679 5.052 2.231 1.00 0.00 O ATOM 0 H ASP A 5 16.510 0.523 1.216 1.00 0.00 H new ATOM 0 HA ASP A 5 16.288 3.309 2.129 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.618 2.529 2.633 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.817 2.103 0.945 1.00 0.00 H new ATOM 66 N PHE A 6 15.190 3.367 -0.119 1.00 0.00 N ATOM 67 CA PHE A 6 14.576 3.568 -1.426 1.00 0.00 C ATOM 68 C PHE A 6 13.262 4.316 -1.251 1.00 0.00 C ATOM 69 O PHE A 6 12.931 4.729 -0.139 1.00 0.00 O ATOM 70 CB PHE A 6 14.334 2.221 -2.133 1.00 0.00 C ATOM 71 CG PHE A 6 14.017 1.074 -1.203 1.00 0.00 C ATOM 72 CD1 PHE A 6 12.885 1.090 -0.404 1.00 0.00 C ATOM 73 CD2 PHE A 6 14.861 -0.026 -1.136 1.00 0.00 C ATOM 74 CE1 PHE A 6 12.604 0.035 0.444 1.00 0.00 C ATOM 75 CE2 PHE A 6 14.583 -1.081 -0.291 1.00 0.00 C ATOM 76 CZ PHE A 6 13.452 -1.051 0.500 1.00 0.00 C ATOM 0 H PHE A 6 14.631 3.727 0.655 1.00 0.00 H new ATOM 0 HA PHE A 6 15.251 4.155 -2.049 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.512 2.338 -2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.220 1.966 -2.715 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.215 1.936 -0.444 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.747 -0.057 -1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.720 0.061 1.063 1.00 0.00 H new ATOM 0 HE2 PHE A 6 15.250 -1.930 -0.249 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.232 -1.876 1.161 1.00 0.00 H new ATOM 86 N HIS A 7 12.507 4.488 -2.325 1.00 0.00 N ATOM 87 CA HIS A 7 11.223 5.163 -2.221 1.00 0.00 C ATOM 88 C HIS A 7 10.167 4.182 -1.756 1.00 0.00 C ATOM 89 O HIS A 7 9.592 3.443 -2.549 1.00 0.00 O ATOM 90 CB HIS A 7 10.806 5.778 -3.555 1.00 0.00 C ATOM 91 CG HIS A 7 11.683 6.905 -3.997 1.00 0.00 C ATOM 92 ND1 HIS A 7 12.415 6.884 -5.163 1.00 0.00 N ATOM 93 CD2 HIS A 7 11.930 8.102 -3.421 1.00 0.00 C ATOM 94 CE1 HIS A 7 13.074 8.020 -5.285 1.00 0.00 C ATOM 95 NE2 HIS A 7 12.799 8.778 -4.240 1.00 0.00 N ATOM 0 H HIS A 7 12.755 4.176 -3.264 1.00 0.00 H new ATOM 0 HA HIS A 7 11.323 5.970 -1.495 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.813 5.002 -4.321 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.780 6.138 -3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 7 11.519 8.460 -2.489 1.00 0.00 H new ATOM 0 HE1 HIS A 7 13.728 8.285 -6.102 1.00 0.00 H new ATOM 0 HE2 HIS A 7 13.171 9.712 -4.069 1.00 0.00 H new ATOM 104 N THR A 8 9.901 4.209 -0.472 1.00 0.00 N ATOM 105 CA THR A 8 9.018 3.250 0.148 1.00 0.00 C ATOM 106 C THR A 8 7.554 3.554 -0.134 1.00 0.00 C ATOM 107 O THR A 8 7.231 4.439 -0.929 1.00 0.00 O ATOM 108 CB THR A 8 9.260 3.193 1.666 1.00 0.00 C ATOM 109 OG1 THR A 8 9.608 4.497 2.156 1.00 0.00 O ATOM 110 CG2 THR A 8 10.364 2.208 2.000 1.00 0.00 C ATOM 0 H THR A 8 10.291 4.897 0.173 1.00 0.00 H new ATOM 0 HA THR A 8 9.245 2.278 -0.289 1.00 0.00 H new ATOM 0 HB THR A 8 8.341 2.858 2.147 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.759 4.453 3.123 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.517 2.185 3.079 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.082 1.214 1.652 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.287 2.516 1.509 1.00 0.00 H new ATOM 118 N CYS A 9 6.674 2.826 0.517 1.00 0.00 N ATOM 119 CA CYS A 9 5.252 3.003 0.313 1.00 0.00 C ATOM 120 C CYS A 9 4.735 4.038 1.291 1.00 0.00 C ATOM 121 O CYS A 9 4.361 5.155 0.902 1.00 0.00 O ATOM 122 CB CYS A 9 4.523 1.676 0.534 1.00 0.00 C ATOM 123 SG CYS A 9 4.910 0.396 -0.702 1.00 0.00 S ATOM 0 H CYS A 9 6.918 2.104 1.194 1.00 0.00 H new ATOM 0 HA CYS A 9 5.071 3.339 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.775 1.297 1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.449 1.859 0.527 1.00 0.00 H new ATOM 128 N GLN A 10 4.757 3.688 2.563 1.00 0.00 N ATOM 129 CA GLN A 10 4.369 4.612 3.597 1.00 0.00 C ATOM 130 C GLN A 10 5.531 5.547 3.870 1.00 0.00 C ATOM 131 O GLN A 10 6.513 5.176 4.516 1.00 0.00 O ATOM 132 CB GLN A 10 3.941 3.844 4.849 1.00 0.00 C ATOM 133 CG GLN A 10 4.524 2.444 4.921 1.00 0.00 C ATOM 134 CD GLN A 10 4.075 1.658 6.129 1.00 0.00 C ATOM 135 OE1 GLN A 10 3.760 2.214 7.180 1.00 0.00 O ATOM 136 NE2 GLN A 10 4.065 0.344 5.986 1.00 0.00 N ATOM 0 H GLN A 10 5.041 2.768 2.900 1.00 0.00 H new ATOM 0 HA GLN A 10 3.514 5.208 3.280 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.247 4.404 5.733 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.853 3.779 4.873 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.245 1.898 4.020 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.612 2.513 4.928 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.334 -0.074 5.095 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.788 -0.252 6.766 1.00 0.00 H new ATOM 145 N ASP A 11 5.372 6.765 3.374 1.00 0.00 N ATOM 146 CA ASP A 11 6.418 7.785 3.348 1.00 0.00 C ATOM 147 C ASP A 11 6.031 8.820 2.309 1.00 0.00 C ATOM 148 O ASP A 11 5.978 10.016 2.590 1.00 0.00 O ATOM 149 CB ASP A 11 7.795 7.210 2.984 1.00 0.00 C ATOM 150 CG ASP A 11 8.885 8.262 3.025 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.366 8.591 4.131 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.270 8.764 1.954 1.00 0.00 O ATOM 0 H ASP A 11 4.492 7.082 2.968 1.00 0.00 H new ATOM 0 HA ASP A 11 6.500 8.215 4.346 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.044 6.404 3.675 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.752 6.773 1.986 1.00 0.00 H new ATOM 157 N LYS A 12 5.734 8.343 1.100 1.00 0.00 N ATOM 158 CA LYS A 12 5.288 9.234 0.036 1.00 0.00 C ATOM 159 C LYS A 12 3.770 9.292 0.005 1.00 0.00 C ATOM 160 O LYS A 12 3.176 10.349 -0.212 1.00 0.00 O ATOM 161 CB LYS A 12 5.764 8.712 -1.327 1.00 0.00 C ATOM 162 CG LYS A 12 7.261 8.470 -1.444 1.00 0.00 C ATOM 163 CD LYS A 12 7.633 7.969 -2.833 1.00 0.00 C ATOM 164 CE LYS A 12 7.049 6.593 -3.120 1.00 0.00 C ATOM 165 NZ LYS A 12 7.274 6.175 -4.527 1.00 0.00 N ATOM 0 H LYS A 12 5.794 7.359 0.838 1.00 0.00 H new ATOM 0 HA LYS A 12 5.703 10.223 0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.244 7.778 -1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.467 9.426 -2.095 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.799 9.394 -1.232 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.573 7.741 -0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.276 8.677 -3.581 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.718 7.928 -2.925 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.498 5.861 -2.448 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.979 6.603 -2.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.380 5.836 -4.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.622 6.985 -5.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.978 5.410 -4.554 1.00 0.00 H new ATOM 179 N GLY A 13 3.153 8.147 0.237 1.00 0.00 N ATOM 180 CA GLY A 13 1.710 8.056 0.199 1.00 0.00 C ATOM 181 C GLY A 13 1.134 7.438 1.441 1.00 0.00 C ATOM 182 O GLY A 13 1.039 8.074 2.490 1.00 0.00 O ATOM 0 H GLY A 13 3.630 7.271 0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.291 9.053 0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.410 7.467 -0.668 1.00 0.00 H new ATOM 186 N GLY A 14 0.769 6.173 1.310 1.00 0.00 N ATOM 187 CA GLY A 14 0.167 5.449 2.398 1.00 0.00 C ATOM 188 C GLY A 14 0.873 4.141 2.675 1.00 0.00 C ATOM 189 O GLY A 14 1.927 3.870 2.117 1.00 0.00 O ATOM 0 H GLY A 14 0.883 5.631 0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.184 6.066 3.296 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.880 5.253 2.166 1.00 0.00 H new ATOM 193 N HIS A 15 0.251 3.307 3.482 1.00 0.00 N ATOM 194 CA HIS A 15 0.883 2.108 4.014 1.00 0.00 C ATOM 195 C HIS A 15 0.702 0.919 3.078 1.00 0.00 C ATOM 196 O HIS A 15 -0.102 0.955 2.143 1.00 0.00 O ATOM 197 CB HIS A 15 0.280 1.783 5.388 1.00 0.00 C ATOM 198 CG HIS A 15 -1.067 1.129 5.322 1.00 0.00 C ATOM 199 ND1 HIS A 15 -1.361 -0.054 5.964 1.00 0.00 N ATOM 200 CD2 HIS A 15 -2.200 1.499 4.679 1.00 0.00 C ATOM 201 CE1 HIS A 15 -2.615 -0.382 5.722 1.00 0.00 C ATOM 202 NE2 HIS A 15 -3.144 0.543 4.946 1.00 0.00 N ATOM 0 H HIS A 15 -0.712 3.438 3.792 1.00 0.00 H new ATOM 0 HA HIS A 15 1.952 2.298 4.110 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.964 1.129 5.928 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.198 2.704 5.965 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -0.711 -0.592 6.537 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.334 2.381 4.071 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.122 -1.259 6.096 1.00 0.00 H new ATOM 211 N CYS A 16 1.460 -0.128 3.349 1.00 0.00 N ATOM 212 CA CYS A 16 1.437 -1.331 2.539 1.00 0.00 C ATOM 213 C CYS A 16 0.214 -2.167 2.866 1.00 0.00 C ATOM 214 O CYS A 16 -0.101 -2.394 4.035 1.00 0.00 O ATOM 215 CB CYS A 16 2.699 -2.145 2.796 1.00 0.00 C ATOM 216 SG CYS A 16 4.237 -1.234 2.442 1.00 0.00 S ATOM 0 H CYS A 16 2.108 -0.168 4.136 1.00 0.00 H new ATOM 0 HA CYS A 16 1.395 -1.046 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.708 -2.467 3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.671 -3.047 2.184 1.00 0.00 H new ATOM 221 N VAL A 17 -0.483 -2.605 1.837 1.00 0.00 N ATOM 222 CA VAL A 17 -1.653 -3.433 2.026 1.00 0.00 C ATOM 223 C VAL A 17 -1.504 -4.736 1.275 1.00 0.00 C ATOM 224 O VAL A 17 -0.952 -4.784 0.172 1.00 0.00 O ATOM 225 CB VAL A 17 -2.947 -2.726 1.571 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.094 -1.378 2.253 1.00 0.00 C ATOM 227 CG2 VAL A 17 -2.989 -2.573 0.058 1.00 0.00 C ATOM 0 H VAL A 17 -0.259 -2.401 0.863 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.733 -3.629 3.095 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.789 -3.352 1.866 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.013 -0.898 1.917 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.132 -1.519 3.333 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.242 -0.747 2.000 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.912 -2.072 -0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.136 -1.980 -0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.949 -3.557 -0.408 1.00 0.00 H new ATOM 237 N SER A 18 -1.962 -5.791 1.906 1.00 0.00 N ATOM 238 CA SER A 18 -1.987 -7.091 1.295 1.00 0.00 C ATOM 239 C SER A 18 -2.971 -7.066 0.128 1.00 0.00 C ATOM 240 O SER A 18 -3.908 -6.269 0.137 1.00 0.00 O ATOM 241 CB SER A 18 -2.364 -8.132 2.348 1.00 0.00 C ATOM 242 OG SER A 18 -3.699 -7.966 2.800 1.00 0.00 O ATOM 0 H SER A 18 -2.327 -5.768 2.858 1.00 0.00 H new ATOM 0 HA SER A 18 -1.007 -7.360 0.902 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.244 -9.132 1.930 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.682 -8.056 3.195 1.00 0.00 H new ATOM 0 HG SER A 18 -3.905 -8.650 3.471 1.00 0.00 H new ATOM 248 N PRO A 19 -2.736 -7.887 -0.914 1.00 0.00 N ATOM 249 CA PRO A 19 -3.524 -7.883 -2.165 1.00 0.00 C ATOM 250 C PRO A 19 -5.023 -8.207 -2.006 1.00 0.00 C ATOM 251 O PRO A 19 -5.631 -8.798 -2.903 1.00 0.00 O ATOM 252 CB PRO A 19 -2.855 -8.972 -3.015 1.00 0.00 C ATOM 253 CG PRO A 19 -2.106 -9.812 -2.044 1.00 0.00 C ATOM 254 CD PRO A 19 -1.650 -8.870 -0.972 1.00 0.00 C ATOM 0 HA PRO A 19 -3.520 -6.881 -2.595 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.596 -9.560 -3.557 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.187 -8.537 -3.759 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.740 -10.598 -1.633 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.258 -10.304 -2.522 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.515 -9.379 -0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.697 -8.404 -1.222 1.00 0.00 H new ATOM 262 N LYS A 20 -5.613 -7.828 -0.882 1.00 0.00 N ATOM 263 CA LYS A 20 -7.042 -8.013 -0.658 1.00 0.00 C ATOM 264 C LYS A 20 -7.576 -6.945 0.302 1.00 0.00 C ATOM 265 O LYS A 20 -8.457 -7.210 1.127 1.00 0.00 O ATOM 266 CB LYS A 20 -7.313 -9.408 -0.089 1.00 0.00 C ATOM 267 CG LYS A 20 -8.760 -9.855 -0.241 1.00 0.00 C ATOM 268 CD LYS A 20 -9.080 -11.068 0.615 1.00 0.00 C ATOM 269 CE LYS A 20 -9.048 -10.736 2.100 1.00 0.00 C ATOM 270 NZ LYS A 20 -10.022 -9.666 2.453 1.00 0.00 N ATOM 0 H LYS A 20 -5.121 -7.387 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.556 -7.914 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.664 -10.128 -0.588 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.047 -9.419 0.968 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.423 -9.034 0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.958 -10.088 -1.287 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.065 -11.451 0.349 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.363 -11.861 0.404 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.270 -11.634 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.043 -10.418 2.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.181 -9.667 3.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.643 -8.742 2.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.923 -9.841 1.963 1.00 0.00 H new ATOM 284 N ILE A 21 -7.038 -5.738 0.199 1.00 0.00 N ATOM 285 CA ILE A 21 -7.407 -4.656 1.109 1.00 0.00 C ATOM 286 C ILE A 21 -8.103 -3.519 0.359 1.00 0.00 C ATOM 287 O ILE A 21 -7.864 -3.309 -0.834 1.00 0.00 O ATOM 288 CB ILE A 21 -6.156 -4.109 1.840 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.446 -5.235 2.601 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.518 -2.977 2.794 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.301 -5.898 3.661 1.00 0.00 C ATOM 0 H ILE A 21 -6.345 -5.481 -0.504 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.101 -5.064 1.844 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.480 -3.709 1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.119 -5.991 1.888 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.549 -4.832 3.072 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.617 -2.617 3.290 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.975 -2.161 2.234 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.222 -3.342 3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.727 -6.683 4.153 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.607 -5.156 4.398 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.185 -6.333 3.195 1.00 0.00 H new ATOM 303 N ARG A 22 -8.982 -2.812 1.067 1.00 0.00 N ATOM 304 CA ARG A 22 -9.708 -1.677 0.519 1.00 0.00 C ATOM 305 C ARG A 22 -8.763 -0.514 0.228 1.00 0.00 C ATOM 306 O ARG A 22 -8.310 0.168 1.143 1.00 0.00 O ATOM 307 CB ARG A 22 -10.778 -1.223 1.514 1.00 0.00 C ATOM 308 CG ARG A 22 -11.592 -0.038 1.027 1.00 0.00 C ATOM 309 CD ARG A 22 -12.359 0.625 2.159 1.00 0.00 C ATOM 310 NE ARG A 22 -13.223 -0.313 2.877 1.00 0.00 N ATOM 311 CZ ARG A 22 -14.435 -0.003 3.340 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.937 1.210 3.144 1.00 0.00 N ATOM 313 NH2 ARG A 22 -15.144 -0.908 4.001 1.00 0.00 N ATOM 0 H ARG A 22 -9.209 -3.014 2.041 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.176 -1.988 -0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.450 -2.056 1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.299 -0.962 2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.929 0.691 0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.291 -0.369 0.259 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.653 1.072 2.859 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.965 1.436 1.756 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.878 -1.260 3.033 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.396 1.910 2.637 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.864 1.442 3.500 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.763 -1.841 4.155 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.071 -0.671 4.355 1.00 0.00 H new ATOM 327 N CYS A 23 -8.468 -0.294 -1.038 1.00 0.00 N ATOM 328 CA CYS A 23 -7.616 0.812 -1.435 1.00 0.00 C ATOM 329 C CYS A 23 -8.442 2.034 -1.801 1.00 0.00 C ATOM 330 O CYS A 23 -9.231 1.997 -2.746 1.00 0.00 O ATOM 331 CB CYS A 23 -6.767 0.410 -2.634 1.00 0.00 C ATOM 332 SG CYS A 23 -5.634 -0.982 -2.314 1.00 0.00 S ATOM 0 H CYS A 23 -8.806 -0.867 -1.811 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.974 1.060 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.427 0.144 -3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.183 1.272 -2.957 1.00 0.00 H new ATOM 337 N LEU A 24 -8.270 3.114 -1.049 1.00 0.00 N ATOM 338 CA LEU A 24 -8.876 4.385 -1.412 1.00 0.00 C ATOM 339 C LEU A 24 -8.139 4.980 -2.599 1.00 0.00 C ATOM 340 O LEU A 24 -8.749 5.449 -3.560 1.00 0.00 O ATOM 341 CB LEU A 24 -8.860 5.363 -0.231 1.00 0.00 C ATOM 342 CG LEU A 24 -10.117 5.363 0.648 1.00 0.00 C ATOM 343 CD1 LEU A 24 -11.325 5.829 -0.150 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.371 3.983 1.236 1.00 0.00 C ATOM 0 H LEU A 24 -7.720 3.134 -0.190 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.917 4.208 -1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.000 5.132 0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.710 6.370 -0.619 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.953 6.058 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.208 5.823 0.489 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.150 6.840 -0.518 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.484 5.158 -0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.268 4.011 1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.509 3.263 0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.518 3.685 1.846 1.00 0.00 H new ATOM 356 N GLU A 25 -6.819 4.941 -2.531 1.00 0.00 N ATOM 357 CA GLU A 25 -5.984 5.411 -3.622 1.00 0.00 C ATOM 358 C GLU A 25 -4.711 4.580 -3.690 1.00 0.00 C ATOM 359 O GLU A 25 -3.908 4.589 -2.764 1.00 0.00 O ATOM 360 CB GLU A 25 -5.654 6.893 -3.433 1.00 0.00 C ATOM 361 CG GLU A 25 -4.704 7.454 -4.479 1.00 0.00 C ATOM 362 CD GLU A 25 -4.371 8.910 -4.234 1.00 0.00 C ATOM 363 OE1 GLU A 25 -3.323 9.190 -3.617 1.00 0.00 O ATOM 364 OE2 GLU A 25 -5.159 9.782 -4.657 1.00 0.00 O ATOM 0 H GLU A 25 -6.301 4.587 -1.727 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.524 5.299 -4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.581 7.466 -3.454 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.215 7.034 -2.445 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.784 6.869 -4.481 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.152 7.348 -5.467 1.00 0.00 H new ATOM 371 N GLU A 26 -4.541 3.843 -4.771 1.00 0.00 N ATOM 372 CA GLU A 26 -3.362 3.008 -4.932 1.00 0.00 C ATOM 373 C GLU A 26 -2.199 3.831 -5.463 1.00 0.00 C ATOM 374 O GLU A 26 -2.363 4.623 -6.392 1.00 0.00 O ATOM 375 CB GLU A 26 -3.647 1.849 -5.881 1.00 0.00 C ATOM 376 CG GLU A 26 -4.800 0.969 -5.439 1.00 0.00 C ATOM 377 CD GLU A 26 -5.051 -0.177 -6.393 1.00 0.00 C ATOM 378 OE1 GLU A 26 -4.413 -1.239 -6.233 1.00 0.00 O ATOM 379 OE2 GLU A 26 -5.877 -0.019 -7.319 1.00 0.00 O ATOM 0 H GLU A 26 -5.200 3.804 -5.549 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.097 2.604 -3.955 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.865 2.247 -6.872 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.749 1.238 -5.973 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.590 0.572 -4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.703 1.573 -5.356 1.00 0.00 H new ATOM 386 N GLN A 27 -1.030 3.650 -4.872 1.00 0.00 N ATOM 387 CA GLN A 27 0.149 4.378 -5.296 1.00 0.00 C ATOM 388 C GLN A 27 1.368 3.465 -5.369 1.00 0.00 C ATOM 389 O GLN A 27 1.314 2.281 -4.979 1.00 0.00 O ATOM 390 CB GLN A 27 0.420 5.572 -4.374 1.00 0.00 C ATOM 391 CG GLN A 27 0.737 5.213 -2.931 1.00 0.00 C ATOM 392 CD GLN A 27 2.211 5.360 -2.624 1.00 0.00 C ATOM 393 OE1 GLN A 27 2.981 4.417 -2.734 1.00 0.00 O ATOM 394 NE2 GLN A 27 2.614 6.557 -2.251 1.00 0.00 N ATOM 0 H GLN A 27 -0.874 3.005 -4.097 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.044 4.760 -6.299 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.254 6.144 -4.781 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.452 6.226 -4.386 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.161 5.853 -2.263 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.426 4.187 -2.735 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.941 7.320 -2.171 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.599 6.722 -2.043 1.00 0.00 H new ATOM 403 N LEU A 28 2.456 4.031 -5.879 1.00 0.00 N ATOM 404 CA LEU A 28 3.656 3.288 -6.168 1.00 0.00 C ATOM 405 C LEU A 28 4.737 3.519 -5.115 1.00 0.00 C ATOM 406 O LEU A 28 5.053 4.658 -4.765 1.00 0.00 O ATOM 407 CB LEU A 28 4.188 3.671 -7.555 1.00 0.00 C ATOM 408 CG LEU A 28 4.822 5.070 -7.688 1.00 0.00 C ATOM 409 CD1 LEU A 28 5.539 5.195 -9.019 1.00 0.00 C ATOM 410 CD2 LEU A 28 3.784 6.177 -7.554 1.00 0.00 C ATOM 0 H LEU A 28 2.521 5.024 -6.101 1.00 0.00 H new ATOM 0 HA LEU A 28 3.400 2.229 -6.152 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.931 2.931 -7.852 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.366 3.600 -8.267 1.00 0.00 H new ATOM 0 HG LEU A 28 5.539 5.184 -6.875 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.983 6.187 -9.101 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.323 4.440 -9.082 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.827 5.047 -9.831 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.271 7.147 -7.654 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.032 6.067 -8.335 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.305 6.110 -6.577 1.00 0.00 H new ATOM 422 N GLY A 29 5.299 2.430 -4.622 1.00 0.00 N ATOM 423 CA GLY A 29 6.365 2.497 -3.644 1.00 0.00 C ATOM 424 C GLY A 29 6.980 1.132 -3.429 1.00 0.00 C ATOM 425 O GLY A 29 6.713 0.207 -4.199 1.00 0.00 O ATOM 0 H GLY A 29 5.031 1.482 -4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.130 3.197 -3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.976 2.879 -2.700 1.00 0.00 H new ATOM 429 N LEU A 30 7.804 0.989 -2.404 1.00 0.00 N ATOM 430 CA LEU A 30 8.419 -0.298 -2.112 1.00 0.00 C ATOM 431 C LEU A 30 7.883 -0.916 -0.831 1.00 0.00 C ATOM 432 O LEU A 30 8.023 -0.357 0.257 1.00 0.00 O ATOM 433 CB LEU A 30 9.941 -0.187 -2.033 1.00 0.00 C ATOM 434 CG LEU A 30 10.656 -0.243 -3.379 1.00 0.00 C ATOM 435 CD1 LEU A 30 10.678 1.128 -4.020 1.00 0.00 C ATOM 436 CD2 LEU A 30 12.059 -0.797 -3.224 1.00 0.00 C ATOM 0 H LEU A 30 8.062 1.740 -1.764 1.00 0.00 H new ATOM 0 HA LEU A 30 8.155 -0.955 -2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.198 0.750 -1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.318 -0.993 -1.403 1.00 0.00 H new ATOM 0 HG LEU A 30 10.106 -0.917 -4.035 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.191 1.073 -4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.656 1.474 -4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.203 1.826 -3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.548 -0.827 -4.198 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.630 -0.158 -2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.009 -1.805 -2.812 1.00 0.00 H new ATOM 448 N CYS A 31 7.264 -2.074 -0.986 1.00 0.00 N ATOM 449 CA CYS A 31 6.817 -2.877 0.140 1.00 0.00 C ATOM 450 C CYS A 31 7.515 -4.222 0.077 1.00 0.00 C ATOM 451 O CYS A 31 7.489 -4.877 -0.967 1.00 0.00 O ATOM 452 CB CYS A 31 5.310 -3.104 0.089 1.00 0.00 C ATOM 453 SG CYS A 31 4.327 -1.571 0.140 1.00 0.00 S ATOM 0 H CYS A 31 7.057 -2.484 -1.897 1.00 0.00 H new ATOM 0 HA CYS A 31 7.057 -2.351 1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.066 -3.650 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.020 -3.737 0.927 1.00 0.00 H new ATOM 458 N PRO A 32 8.153 -4.673 1.156 1.00 0.00 N ATOM 459 CA PRO A 32 8.867 -5.930 1.130 1.00 0.00 C ATOM 460 C PRO A 32 8.011 -7.067 1.660 1.00 0.00 C ATOM 461 O PRO A 32 7.939 -7.279 2.868 1.00 0.00 O ATOM 462 CB PRO A 32 10.012 -5.632 2.091 1.00 0.00 C ATOM 463 CG PRO A 32 9.395 -4.750 3.139 1.00 0.00 C ATOM 464 CD PRO A 32 8.232 -4.034 2.479 1.00 0.00 C ATOM 0 HA PRO A 32 9.173 -6.246 0.133 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.414 -6.547 2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.837 -5.131 1.584 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.053 -5.340 3.989 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.124 -4.034 3.520 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.308 -4.161 3.043 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.412 -2.962 2.399 1.00 0.00 H new ATOM 472 N LEU A 33 7.440 -7.841 0.742 1.00 0.00 N ATOM 473 CA LEU A 33 6.596 -8.985 1.080 1.00 0.00 C ATOM 474 C LEU A 33 6.195 -9.734 -0.184 1.00 0.00 C ATOM 475 O LEU A 33 6.951 -10.559 -0.696 1.00 0.00 O ATOM 476 CB LEU A 33 5.325 -8.560 1.844 1.00 0.00 C ATOM 477 CG LEU A 33 5.495 -8.305 3.346 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.178 -7.933 3.996 1.00 0.00 C ATOM 479 CD2 LEU A 33 6.095 -9.519 4.024 1.00 0.00 C ATOM 0 H LEU A 33 7.549 -7.693 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 33 7.181 -9.636 1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.935 -7.652 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.569 -9.334 1.711 1.00 0.00 H new ATOM 0 HG LEU A 33 6.176 -7.462 3.466 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.334 -7.759 5.061 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.787 -7.027 3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.464 -8.745 3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.209 -9.321 5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.438 -10.377 3.882 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.071 -9.734 3.588 1.00 0.00 H new ATOM 491 N LYS A 34 5.006 -9.432 -0.689 1.00 0.00 N ATOM 492 CA LYS A 34 4.484 -10.081 -1.876 1.00 0.00 C ATOM 493 C LYS A 34 3.852 -9.052 -2.811 1.00 0.00 C ATOM 494 O LYS A 34 4.430 -7.995 -3.068 1.00 0.00 O ATOM 495 CB LYS A 34 3.434 -11.114 -1.467 1.00 0.00 C ATOM 496 CG LYS A 34 3.937 -12.149 -0.472 1.00 0.00 C ATOM 497 CD LYS A 34 2.926 -13.265 -0.273 1.00 0.00 C ATOM 498 CE LYS A 34 3.390 -14.273 0.766 1.00 0.00 C ATOM 499 NZ LYS A 34 3.474 -13.679 2.125 1.00 0.00 N ATOM 0 H LYS A 34 4.382 -8.733 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 34 5.303 -10.574 -2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.579 -10.595 -1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.077 -11.627 -2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.879 -12.568 -0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.142 -11.667 0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.971 -12.839 0.036 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.756 -13.774 -1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.702 -15.118 0.783 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.367 -14.663 0.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.611 -14.435 2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.276 -13.019 2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.593 -13.167 2.335 1.00 0.00 H new ATOM 513 N ARG A 35 2.647 -9.363 -3.276 1.00 0.00 N ATOM 514 CA ARG A 35 1.854 -8.497 -4.133 1.00 0.00 C ATOM 515 C ARG A 35 1.246 -7.332 -3.327 1.00 0.00 C ATOM 516 O ARG A 35 0.119 -6.893 -3.550 1.00 0.00 O ATOM 517 CB ARG A 35 0.791 -9.363 -4.817 1.00 0.00 C ATOM 518 CG ARG A 35 -0.203 -8.616 -5.682 1.00 0.00 C ATOM 519 CD ARG A 35 0.468 -7.701 -6.696 1.00 0.00 C ATOM 520 NE ARG A 35 0.378 -6.298 -6.292 1.00 0.00 N ATOM 521 CZ ARG A 35 1.142 -5.322 -6.780 1.00 0.00 C ATOM 522 NH1 ARG A 35 2.105 -5.599 -7.647 1.00 0.00 N ATOM 523 NH2 ARG A 35 0.945 -4.068 -6.388 1.00 0.00 N ATOM 0 H ARG A 35 2.186 -10.247 -3.061 1.00 0.00 H new ATOM 0 HA ARG A 35 2.477 -8.032 -4.897 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.296 -10.107 -5.434 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.241 -9.906 -4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.832 -9.334 -6.208 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.860 -8.024 -5.044 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.515 -7.983 -6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.001 -7.831 -7.671 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.318 -6.050 -5.588 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.263 -6.562 -7.943 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.688 -4.849 -8.019 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.210 -3.854 -5.714 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.529 -3.319 -6.761 1.00 0.00 H new ATOM 537 N TRP A 36 1.993 -6.862 -2.355 1.00 0.00 N ATOM 538 CA TRP A 36 1.524 -5.814 -1.476 1.00 0.00 C ATOM 539 C TRP A 36 1.545 -4.455 -2.162 1.00 0.00 C ATOM 540 O TRP A 36 2.589 -3.972 -2.603 1.00 0.00 O ATOM 541 CB TRP A 36 2.356 -5.808 -0.203 1.00 0.00 C ATOM 542 CG TRP A 36 1.944 -6.895 0.735 1.00 0.00 C ATOM 543 CD1 TRP A 36 1.911 -8.237 0.485 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.477 -6.724 2.068 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.460 -8.909 1.592 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.184 -8.001 2.578 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.282 -5.614 2.881 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.703 -8.189 3.868 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.804 -5.803 4.151 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.519 -7.078 4.637 1.00 0.00 C ATOM 0 H TRP A 36 2.936 -7.192 -2.151 1.00 0.00 H new ATOM 0 HA TRP A 36 0.485 -6.016 -1.216 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.409 -5.927 -0.457 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.255 -4.843 0.293 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.198 -8.701 -0.447 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.349 -9.920 1.668 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.503 -4.621 2.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.483 -9.176 4.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.645 -4.946 4.789 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.145 -7.188 5.644 1.00 0.00 H new ATOM 561 N THR A 37 0.369 -3.858 -2.247 1.00 0.00 N ATOM 562 CA THR A 37 0.176 -2.580 -2.906 1.00 0.00 C ATOM 563 C THR A 37 0.362 -1.428 -1.921 1.00 0.00 C ATOM 564 O THR A 37 0.070 -1.563 -0.730 1.00 0.00 O ATOM 565 CB THR A 37 -1.234 -2.533 -3.540 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.260 -3.354 -4.716 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.669 -1.114 -3.886 1.00 0.00 C ATOM 0 H THR A 37 -0.487 -4.252 -1.856 1.00 0.00 H new ATOM 0 HA THR A 37 0.924 -2.471 -3.691 1.00 0.00 H new ATOM 0 HB THR A 37 -1.939 -2.914 -2.801 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.154 -3.325 -5.116 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.665 -1.136 -4.328 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.687 -0.508 -2.980 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.966 -0.681 -4.598 1.00 0.00 H new ATOM 575 N CYS A 38 0.865 -0.301 -2.412 1.00 0.00 N ATOM 576 CA CYS A 38 1.051 0.863 -1.580 1.00 0.00 C ATOM 577 C CYS A 38 -0.214 1.693 -1.627 1.00 0.00 C ATOM 578 O CYS A 38 -0.474 2.387 -2.601 1.00 0.00 O ATOM 579 CB CYS A 38 2.241 1.658 -2.093 1.00 0.00 C ATOM 580 SG CYS A 38 3.690 0.621 -2.476 1.00 0.00 S ATOM 0 H CYS A 38 1.149 -0.177 -3.384 1.00 0.00 H new ATOM 0 HA CYS A 38 1.250 0.574 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.946 2.203 -2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.522 2.401 -1.346 1.00 0.00 H new ATOM 585 N CYS A 39 -1.022 1.586 -0.600 1.00 0.00 N ATOM 586 CA CYS A 39 -2.322 2.197 -0.624 1.00 0.00 C ATOM 587 C CYS A 39 -2.386 3.433 0.242 1.00 0.00 C ATOM 588 O CYS A 39 -2.110 3.393 1.443 1.00 0.00 O ATOM 589 CB CYS A 39 -3.361 1.181 -0.202 1.00 0.00 C ATOM 590 SG CYS A 39 -3.904 0.091 -1.552 1.00 0.00 S ATOM 0 H CYS A 39 -0.800 1.082 0.259 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.528 2.524 -1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.954 0.571 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.227 1.706 0.201 1.00 0.00 H new ATOM 595 N LYS A 40 -2.743 4.531 -0.394 1.00 0.00 N ATOM 596 CA LYS A 40 -2.950 5.784 0.290 1.00 0.00 C ATOM 597 C LYS A 40 -4.295 5.729 1.007 1.00 0.00 C ATOM 598 O LYS A 40 -5.340 6.042 0.429 1.00 0.00 O ATOM 599 CB LYS A 40 -2.874 6.939 -0.717 1.00 0.00 C ATOM 600 CG LYS A 40 -2.853 8.329 -0.098 1.00 0.00 C ATOM 601 CD LYS A 40 -4.236 8.961 -0.079 1.00 0.00 C ATOM 602 CE LYS A 40 -4.187 10.397 0.415 1.00 0.00 C ATOM 603 NZ LYS A 40 -3.854 10.477 1.860 1.00 0.00 N ATOM 0 H LYS A 40 -2.897 4.576 -1.401 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.173 5.955 1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.977 6.814 -1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.728 6.870 -1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.468 8.268 0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.170 8.966 -0.660 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.663 8.935 -1.082 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.895 8.377 0.563 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.446 10.953 -0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.151 10.874 0.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.731 11.473 2.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.625 10.058 2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.972 9.956 2.042 1.00 0.00 H new ATOM 617 N GLU A 41 -4.237 5.242 2.248 1.00 0.00 N ATOM 618 CA GLU A 41 -5.388 5.116 3.137 1.00 0.00 C ATOM 619 C GLU A 41 -6.306 3.963 2.736 1.00 0.00 C ATOM 620 O GLU A 41 -6.418 3.601 1.561 1.00 0.00 O ATOM 621 CB GLU A 41 -6.179 6.415 3.218 1.00 0.00 C ATOM 622 CG GLU A 41 -5.381 7.582 3.771 1.00 0.00 C ATOM 623 CD GLU A 41 -6.197 8.853 3.847 1.00 0.00 C ATOM 624 OE1 GLU A 41 -6.202 9.619 2.864 1.00 0.00 O ATOM 625 OE2 GLU A 41 -6.841 9.092 4.890 1.00 0.00 O ATOM 0 H GLU A 41 -3.367 4.917 2.670 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.987 4.893 4.126 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.540 6.673 2.222 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.057 6.257 3.845 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.014 7.329 4.766 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.507 7.752 3.142 1.00 0.00 H new ATOM 632 N ILE A 42 -6.956 3.388 3.739 1.00 0.00 N ATOM 633 CA ILE A 42 -7.863 2.267 3.546 1.00 0.00 C ATOM 634 C ILE A 42 -9.168 2.528 4.282 1.00 0.00 C ATOM 635 O ILE A 42 -9.164 3.372 5.204 1.00 0.00 O ATOM 636 CB ILE A 42 -7.272 0.919 4.035 1.00 0.00 C ATOM 637 CG1 ILE A 42 -7.049 0.909 5.560 1.00 0.00 C ATOM 638 CG2 ILE A 42 -5.976 0.610 3.298 1.00 0.00 C ATOM 639 CD1 ILE A 42 -5.874 1.740 6.045 1.00 0.00 C ATOM 640 OXT ILE A 42 -10.186 1.894 3.949 1.00 0.00 O ATOM 0 H ILE A 42 -6.868 3.687 4.710 1.00 0.00 H new ATOM 0 HA ILE A 42 -8.032 2.183 2.472 1.00 0.00 H new ATOM 0 HB ILE A 42 -7.999 0.139 3.810 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.955 1.271 6.046 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -6.903 -0.122 5.883 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -5.573 -0.339 3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -6.173 0.544 2.228 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -5.253 1.404 3.486 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.801 1.668 7.130 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -4.954 1.368 5.594 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -6.022 2.781 5.759 1.00 0.00 H new TER 652 ILE A 42