USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 368 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 11 CYS SG : rot 147:sc= -47.1! USER MOD Set 1.2: A 13 CYS SG : rot 178:sc= -42.7! USER MOD Set 1.3: A 15 THR OG1 : rot 140:sc= -3.59! USER MOD Set 1.4: A 23 TYR OH : rot 128:sc= -0.0693 USER MOD Set 1.5: A 34 HIS : no HD1:sc= -33.2! C(o=-1.7e+02!,f=-2.5e+02!) USER MOD Set 1.6: A 37 CYS SG : rot -125:sc= -46.2! USER MOD Set 2.1: A 26 CYS SG : rot 170:sc= -58.4! USER MOD Set 2.2: A 29 CYS SG : rot -168:sc= -54.5! USER MOD Set 2.3: A 31 ASN : amide:sc= -7.7! C(o=-2.3e+02!,f=-4.1e+02!) USER MOD Set 2.4: A 33 TYR OH : rot 54:sc= -3.63! USER MOD Set 2.5: A 53 CYS SG : rot 140:sc= -54.3! USER MOD Set 2.6: A 56 CYS SG : rot -169:sc= -47.4! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -153:sc= -0.121 (180deg=-0.675) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= -1.35! K(o=-1.4!,f=-0.29) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 30:sc= -0.742 USER MOD Single : A 55 GLN : amide:sc= -1.24! K(o=-1.2!,f=0) USER MOD Single : B 3 THR OG1 : rot 150:sc= -1.16 USER MOD ----------------------------------------------------------------- ATOM 127 N TYR A 10 0.413 6.788 -18.526 1.00 25.00 N ATOM 128 CA TYR A 10 0.408 5.409 -18.057 1.00 25.00 C ATOM 129 C TYR A 10 0.847 4.391 -19.121 1.00 25.00 C ATOM 130 O TYR A 10 1.950 4.453 -19.663 1.00 25.00 O ATOM 131 CB TYR A 10 -1.015 5.090 -17.595 1.00 25.00 C ATOM 132 CG TYR A 10 -1.597 6.295 -16.881 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.814 7.050 -15.994 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.926 6.660 -17.107 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.360 8.151 -15.336 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.464 7.768 -16.444 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.685 8.508 -15.557 1.00 25.00 C ATOM 138 OH TYR A 10 -3.225 9.599 -14.905 1.00 25.00 O ATOM 0 HA TYR A 10 1.135 5.323 -17.249 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.636 4.826 -18.451 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.008 4.228 -16.929 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.216 6.777 -15.820 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.536 6.089 -17.791 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.753 8.727 -14.654 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.491 8.052 -16.621 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.161 9.710 -15.173 1.00 25.00 H new ATOM 148 N CYS A 11 -0.039 3.431 -19.348 1.00 16.66 N ATOM 149 CA CYS A 11 0.166 2.319 -20.264 1.00 16.66 C ATOM 150 C CYS A 11 1.005 2.675 -21.468 1.00 16.66 C ATOM 151 O CYS A 11 0.731 3.609 -22.220 1.00 16.66 O ATOM 152 CB CYS A 11 -1.225 1.840 -20.711 1.00 16.66 C ATOM 153 SG CYS A 11 -1.190 0.894 -22.289 1.00 16.66 S ATOM 0 H CYS A 11 -0.948 3.404 -18.885 1.00 16.66 H new ATOM 0 HA CYS A 11 0.722 1.539 -19.744 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.656 1.215 -19.929 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.880 2.703 -20.826 1.00 16.66 H new ATOM 0 HG CYS A 11 -2.117 -0.017 -22.269 1.00 16.66 H new ATOM 158 N ILE A 12 2.035 1.853 -21.623 1.00 16.66 N ATOM 159 CA ILE A 12 2.977 1.956 -22.710 1.00 16.66 C ATOM 160 C ILE A 12 2.215 1.980 -24.030 1.00 16.66 C ATOM 161 O ILE A 12 2.780 2.198 -25.102 1.00 16.66 O ATOM 162 CB ILE A 12 3.911 0.738 -22.607 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.138 -0.535 -22.977 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.386 0.607 -21.147 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.091 -1.730 -23.057 1.00 50.00 C ATOM 0 H ILE A 12 2.235 1.086 -20.981 1.00 16.66 H new ATOM 0 HA ILE A 12 3.567 2.871 -22.661 1.00 16.66 H new ATOM 0 HB ILE A 12 4.757 0.868 -23.281 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.364 -0.728 -22.234 1.00 50.00 H new ATOM 0 HG13 ILE A 12 2.635 -0.398 -23.934 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.050 -0.253 -21.056 1.00 50.00 H new ATOM 0 HG22 ILE A 12 4.921 1.511 -20.856 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.524 0.470 -20.495 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.529 -2.626 -23.320 1.00 50.00 H new ATOM 0 HD12 ILE A 12 4.849 -1.541 -23.817 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.574 -1.875 -22.091 1.00 50.00 H new ATOM 177 N CYS A 13 0.912 1.759 -23.910 1.00 16.66 N ATOM 178 CA CYS A 13 0.000 1.751 -25.044 1.00 16.66 C ATOM 179 C CYS A 13 -0.548 3.160 -25.260 1.00 16.66 C ATOM 180 O CYS A 13 -1.443 3.381 -26.075 1.00 16.66 O ATOM 181 CB CYS A 13 -1.144 0.769 -24.765 1.00 16.66 C ATOM 182 SG CYS A 13 -1.272 0.461 -22.953 1.00 16.66 S ATOM 0 H CYS A 13 0.456 1.579 -23.015 1.00 16.66 H new ATOM 0 HA CYS A 13 0.526 1.435 -25.945 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -2.083 1.174 -25.142 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.967 -0.169 -25.291 1.00 16.66 H new ATOM 0 HG CYS A 13 -2.275 -0.332 -22.717 1.00 16.66 H new ATOM 187 N LYS A 14 0.025 4.096 -24.512 1.00 16.66 N ATOM 188 CA LYS A 14 -0.333 5.514 -24.573 1.00 16.66 C ATOM 189 C LYS A 14 -1.839 5.789 -24.456 1.00 16.66 C ATOM 190 O LYS A 14 -2.475 6.227 -25.415 1.00 16.66 O ATOM 191 CB LYS A 14 0.229 6.168 -25.846 1.00 25.00 C ATOM 192 CG LYS A 14 -0.280 5.464 -27.111 1.00 25.00 C ATOM 193 CD LYS A 14 0.065 6.309 -28.345 1.00 25.00 C ATOM 194 CE LYS A 14 -1.041 7.340 -28.598 1.00 25.00 C ATOM 195 NZ LYS A 14 -2.286 6.638 -29.018 1.00 25.00 N ATOM 0 H LYS A 14 0.761 3.892 -23.836 1.00 16.66 H new ATOM 0 HA LYS A 14 0.126 5.965 -23.693 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.057 7.219 -25.873 1.00 25.00 H new ATOM 0 HB3 LYS A 14 1.318 6.135 -25.823 1.00 25.00 H new ATOM 0 HG2 LYS A 14 0.172 4.476 -27.196 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -1.358 5.317 -27.049 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.018 6.815 -28.195 1.00 25.00 H new ATOM 0 HD3 LYS A 14 0.180 5.665 -29.217 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -1.225 7.921 -27.694 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -0.728 8.043 -29.370 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -2.861 7.273 -29.608 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -2.038 5.788 -29.564 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -2.830 6.361 -28.176 1.00 25.00 H new ATOM 208 N THR A 15 -2.395 5.588 -23.257 1.00 25.00 N ATOM 209 CA THR A 15 -3.810 5.881 -23.017 1.00 25.00 C ATOM 210 C THR A 15 -4.031 6.348 -21.563 1.00 25.00 C ATOM 211 O THR A 15 -3.719 5.620 -20.620 1.00 25.00 O ATOM 212 CB THR A 15 -4.664 4.637 -23.283 1.00 50.00 C ATOM 213 OG1 THR A 15 -4.727 3.846 -22.107 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.048 3.822 -24.424 1.00 50.00 C ATOM 0 H THR A 15 -1.892 5.227 -22.446 1.00 25.00 H new ATOM 0 HA THR A 15 -4.108 6.679 -23.697 1.00 25.00 H new ATOM 0 HB THR A 15 -5.671 4.943 -23.566 1.00 50.00 H new ATOM 0 HG1 THR A 15 -5.634 3.490 -22.000 1.00 50.00 H new ATOM 0 HG21 THR A 15 -4.658 2.938 -24.610 1.00 50.00 H new ATOM 0 HG22 THR A 15 -4.008 4.432 -25.326 1.00 50.00 H new ATOM 0 HG23 THR A 15 -3.039 3.515 -24.148 1.00 50.00 H new ATOM 222 N PRO A 16 -4.580 7.534 -21.368 1.00 50.00 N ATOM 223 CA PRO A 16 -4.870 8.092 -20.008 1.00 50.00 C ATOM 224 C PRO A 16 -5.603 7.100 -19.107 1.00 50.00 C ATOM 225 O PRO A 16 -5.804 5.944 -19.479 1.00 50.00 O ATOM 226 CB PRO A 16 -5.749 9.314 -20.286 1.00 50.00 C ATOM 227 CG PRO A 16 -5.424 9.735 -21.681 1.00 50.00 C ATOM 228 CD PRO A 16 -4.965 8.480 -22.429 1.00 50.00 C ATOM 0 HA PRO A 16 -3.950 8.331 -19.474 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -6.806 9.067 -20.188 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.542 10.115 -19.577 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -6.296 10.175 -22.164 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -4.641 10.494 -21.683 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -5.764 8.075 -23.050 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -4.126 8.697 -23.090 1.00 50.00 H new ATOM 236 N TYR A 17 -5.993 7.557 -17.915 1.00 25.00 N ATOM 237 CA TYR A 17 -6.688 6.691 -16.978 1.00 25.00 C ATOM 238 C TYR A 17 -8.133 6.525 -17.371 1.00 25.00 C ATOM 239 O TYR A 17 -8.854 7.497 -17.599 1.00 25.00 O ATOM 240 CB TYR A 17 -6.677 7.258 -15.552 1.00 25.00 C ATOM 241 CG TYR A 17 -6.937 6.168 -14.518 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.083 4.817 -14.889 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.004 6.515 -13.167 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.295 3.837 -13.912 1.00 25.00 C ATOM 245 CE2 TYR A 17 -7.213 5.527 -12.198 1.00 50.00 C ATOM 246 CZ TYR A 17 -7.359 4.191 -12.568 1.00 50.00 C ATOM 247 OH TYR A 17 -7.568 3.224 -11.606 1.00 50.00 O ATOM 0 H TYR A 17 -5.839 8.510 -17.585 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.160 5.738 -17.004 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.714 7.728 -15.353 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.436 8.035 -15.462 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.031 4.536 -15.931 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.894 7.547 -12.869 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.409 2.803 -14.202 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -7.262 5.802 -11.155 1.00 50.00 H new ATOM 0 HH TYR A 17 -7.584 3.642 -10.720 1.00 50.00 H new ATOM 257 N ASP A 18 -8.553 5.289 -17.401 1.00 25.00 N ATOM 258 CA ASP A 18 -9.921 4.965 -17.712 1.00 25.00 C ATOM 259 C ASP A 18 -10.356 3.820 -16.819 1.00 25.00 C ATOM 260 O ASP A 18 -9.801 2.725 -16.894 1.00 25.00 O ATOM 261 CB ASP A 18 -10.035 4.578 -19.182 1.00 50.00 C ATOM 262 CG ASP A 18 -10.011 5.824 -20.061 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.069 6.914 -19.514 1.00 50.00 O ATOM 264 OD2 ASP A 18 -9.938 5.672 -21.270 1.00 50.00 O ATOM 0 H ASP A 18 -7.960 4.481 -17.212 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.567 5.826 -17.537 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.213 3.916 -19.455 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -10.959 4.025 -19.349 1.00 50.00 H new ATOM 270 N GLU A 19 -11.344 4.067 -15.966 1.00 25.00 N ATOM 271 CA GLU A 19 -11.820 3.023 -15.069 1.00 25.00 C ATOM 272 C GLU A 19 -12.279 1.825 -15.885 1.00 25.00 C ATOM 273 O GLU A 19 -12.834 0.865 -15.353 1.00 25.00 O ATOM 274 CB GLU A 19 -12.972 3.537 -14.203 1.00 50.00 C ATOM 275 CG GLU A 19 -12.454 4.599 -13.232 1.00 50.00 C ATOM 276 CD GLU A 19 -13.586 5.070 -12.323 1.00 50.00 C ATOM 277 OE1 GLU A 19 -13.312 5.841 -11.418 1.00 50.00 O ATOM 278 OE2 GLU A 19 -14.711 4.652 -12.545 1.00 50.00 O ATOM 0 H GLU A 19 -11.823 4.963 -15.877 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.003 2.726 -14.411 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.754 3.959 -14.834 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.420 2.712 -13.649 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.641 4.190 -12.632 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.047 5.444 -13.787 1.00 50.00 H new ATOM 286 N SER A 20 -12.006 1.888 -17.182 1.00 50.00 N ATOM 287 CA SER A 20 -12.347 0.805 -18.094 1.00 50.00 C ATOM 288 C SER A 20 -11.073 0.048 -18.385 1.00 50.00 C ATOM 289 O SER A 20 -11.056 -0.968 -19.080 1.00 50.00 O ATOM 290 CB SER A 20 -12.932 1.360 -19.393 1.00 50.00 C ATOM 291 OG SER A 20 -14.223 1.894 -19.135 1.00 50.00 O ATOM 0 H SER A 20 -11.547 2.682 -17.627 1.00 50.00 H new ATOM 0 HA SER A 20 -13.096 0.153 -17.646 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.280 2.134 -19.798 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.995 0.572 -20.143 1.00 50.00 H new ATOM 0 HG SER A 20 -14.601 2.252 -19.965 1.00 50.00 H new ATOM 297 N LYS A 21 -10.004 0.587 -17.824 1.00 16.66 N ATOM 298 CA LYS A 21 -8.682 0.045 -17.962 1.00 16.66 C ATOM 299 C LYS A 21 -8.122 -0.127 -16.576 1.00 16.66 C ATOM 300 O LYS A 21 -8.196 0.784 -15.753 1.00 16.66 O ATOM 301 CB LYS A 21 -7.842 1.036 -18.759 1.00 16.66 C ATOM 302 CG LYS A 21 -7.220 0.324 -19.949 1.00 16.66 C ATOM 303 CD LYS A 21 -8.295 0.042 -21.008 1.00 25.00 C ATOM 304 CE LYS A 21 -7.645 -0.565 -22.258 1.00 50.00 C ATOM 305 NZ LYS A 21 -8.481 -0.250 -23.451 1.00 50.00 N ATOM 0 H LYS A 21 -10.042 1.430 -17.251 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.684 -0.914 -18.481 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.463 1.865 -19.100 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.062 1.461 -18.127 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.427 0.937 -20.377 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.761 -0.610 -19.626 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -9.043 -0.642 -20.607 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.814 0.965 -21.268 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -6.639 -0.166 -22.389 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -7.547 -1.645 -22.143 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -8.043 -0.660 -24.300 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -9.432 -0.651 -23.324 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -8.552 0.782 -23.562 1.00 50.00 H new ATOM 318 N PHE A 22 -7.583 -1.293 -16.305 1.00 16.66 N ATOM 319 CA PHE A 22 -7.041 -1.544 -14.996 1.00 16.66 C ATOM 320 C PHE A 22 -5.549 -1.647 -15.046 1.00 16.66 C ATOM 321 O PHE A 22 -4.968 -2.212 -15.967 1.00 16.66 O ATOM 322 CB PHE A 22 -7.623 -2.782 -14.419 1.00 16.66 C ATOM 323 CG PHE A 22 -7.140 -3.918 -15.241 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.818 -4.262 -16.404 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.980 -4.587 -14.869 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.334 -5.280 -17.210 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.492 -5.616 -15.662 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.167 -5.967 -16.844 1.00 16.66 C ATOM 0 H PHE A 22 -7.510 -2.069 -16.963 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.305 -0.703 -14.355 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.318 -2.902 -13.379 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.712 -2.736 -14.428 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.721 -3.737 -16.679 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.460 -4.307 -13.965 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.855 -5.544 -18.119 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.596 -6.145 -15.372 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.788 -6.763 -17.468 1.00 16.66 H new ATOM 338 N TYR A 23 -4.952 -1.020 -14.075 1.00 16.66 N ATOM 339 CA TYR A 23 -3.521 -0.925 -14.001 1.00 16.66 C ATOM 340 C TYR A 23 -2.855 -1.687 -12.887 1.00 16.66 C ATOM 341 O TYR A 23 -3.461 -2.241 -11.970 1.00 16.66 O ATOM 342 CB TYR A 23 -3.187 0.518 -13.805 1.00 16.66 C ATOM 343 CG TYR A 23 -3.815 1.268 -14.919 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.173 1.546 -14.872 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.048 1.695 -15.989 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.761 2.259 -15.898 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.635 2.408 -17.012 1.00 50.00 C ATOM 348 CZ TYR A 23 -4.997 2.701 -16.972 1.00 50.00 C ATOM 349 OH TYR A 23 -5.585 3.414 -17.998 1.00 50.00 O ATOM 0 H TYR A 23 -5.444 -0.559 -13.310 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.149 -1.368 -14.925 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.560 0.872 -12.844 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.107 0.666 -13.802 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.768 1.206 -14.037 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -1.992 1.470 -16.022 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.819 2.474 -15.866 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.037 2.741 -17.848 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.084 4.243 -18.149 1.00 50.00 H new ATOM 359 N ILE A 24 -1.556 -1.601 -13.019 1.00 16.66 N ATOM 360 CA ILE A 24 -0.580 -2.159 -12.091 1.00 16.66 C ATOM 361 C ILE A 24 0.608 -1.197 -12.093 1.00 16.66 C ATOM 362 O ILE A 24 1.017 -0.739 -13.169 1.00 16.66 O ATOM 363 CB ILE A 24 -0.092 -3.562 -12.505 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.470 -3.525 -13.927 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.207 -4.617 -12.414 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.507 -2.830 -14.890 1.00 16.66 C ATOM 0 H ILE A 24 -1.121 -1.121 -13.807 1.00 16.66 H new ATOM 0 HA ILE A 24 -1.040 -2.270 -11.109 1.00 16.66 H new ATOM 0 HB ILE A 24 0.692 -3.850 -11.805 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.425 -2.999 -13.931 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.664 -4.541 -14.271 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.814 -5.588 -12.715 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.570 -4.675 -11.388 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -2.028 -4.337 -13.074 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.082 -2.818 -15.894 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.453 -3.372 -14.903 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.680 -1.807 -14.557 1.00 16.66 H new ATOM 378 N GLY A 25 1.135 -0.849 -10.914 1.00 16.66 N ATOM 379 CA GLY A 25 2.238 0.109 -10.840 1.00 16.66 C ATOM 380 C GLY A 25 3.626 -0.539 -10.727 1.00 16.66 C ATOM 381 O GLY A 25 3.912 -1.272 -9.783 1.00 16.66 O ATOM 0 H GLY A 25 0.821 -1.210 -10.013 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.216 0.742 -11.727 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.082 0.760 -9.980 1.00 16.66 H new ATOM 385 N CYS A 26 4.492 -0.198 -11.687 1.00 16.66 N ATOM 386 CA CYS A 26 5.870 -0.659 -11.718 1.00 16.66 C ATOM 387 C CYS A 26 6.518 -0.372 -10.362 1.00 16.66 C ATOM 388 O CYS A 26 6.505 0.767 -9.900 1.00 16.66 O ATOM 389 CB CYS A 26 6.588 0.149 -12.810 1.00 16.66 C ATOM 390 SG CYS A 26 8.105 -0.729 -13.452 1.00 16.66 S ATOM 0 H CYS A 26 4.247 0.411 -12.468 1.00 16.66 H new ATOM 0 HA CYS A 26 5.929 -1.728 -11.922 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.900 0.333 -13.635 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.875 1.122 -12.411 1.00 16.66 H new ATOM 0 HG CYS A 26 8.551 -0.111 -14.505 1.00 16.66 H new ATOM 395 N ASP A 27 7.079 -1.388 -9.723 1.00 16.66 N ATOM 396 CA ASP A 27 7.709 -1.176 -8.426 1.00 16.66 C ATOM 397 C ASP A 27 8.853 -0.176 -8.552 1.00 16.66 C ATOM 398 O ASP A 27 9.071 0.651 -7.667 1.00 16.66 O ATOM 399 CB ASP A 27 8.231 -2.498 -7.863 1.00 25.00 C ATOM 400 CG ASP A 27 8.789 -2.283 -6.459 1.00 25.00 C ATOM 401 OD1 ASP A 27 9.349 -3.223 -5.917 1.00 25.00 O ATOM 402 OD2 ASP A 27 8.647 -1.185 -5.947 1.00 25.00 O ATOM 0 H ASP A 27 7.112 -2.347 -10.070 1.00 16.66 H new ATOM 0 HA ASP A 27 6.962 -0.775 -7.741 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.427 -3.234 -7.835 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.007 -2.899 -8.514 1.00 25.00 H new ATOM 408 N ARG A 28 9.580 -0.261 -9.661 1.00 16.66 N ATOM 409 CA ARG A 28 10.703 0.637 -9.903 1.00 16.66 C ATOM 410 C ARG A 28 10.325 1.729 -10.906 1.00 16.66 C ATOM 411 O ARG A 28 10.869 2.832 -10.862 1.00 16.66 O ATOM 412 CB ARG A 28 11.913 -0.170 -10.415 1.00 16.66 C ATOM 413 CG ARG A 28 12.609 0.569 -11.566 1.00 16.66 C ATOM 414 CD ARG A 28 13.914 -0.147 -11.924 1.00 50.00 C ATOM 415 NE ARG A 28 14.956 0.183 -10.956 1.00 50.00 N ATOM 416 CZ ARG A 28 15.746 1.239 -11.127 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.598 2.004 -12.174 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.670 1.513 -10.247 1.00 50.00 N ATOM 0 H ARG A 28 9.413 -0.940 -10.404 1.00 16.66 H new ATOM 0 HA ARG A 28 10.969 1.123 -8.964 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.619 -0.333 -9.601 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.584 -1.153 -10.753 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.953 0.607 -12.436 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.816 1.600 -11.277 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.752 -1.225 -11.941 1.00 50.00 H new ATOM 0 HD3 ARG A 28 14.233 0.143 -12.925 1.00 50.00 H new ATOM 0 HE ARG A 28 15.080 -0.407 -10.133 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.876 1.792 -12.862 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.205 2.814 -12.304 1.00 50.00 H new ATOM 0 HH21 ARG A 28 16.787 0.917 -9.427 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.276 2.323 -10.379 1.00 50.00 H new ATOM 431 N CYS A 29 9.410 1.418 -11.823 1.00 16.66 N ATOM 432 CA CYS A 29 9.002 2.377 -12.829 1.00 16.66 C ATOM 433 C CYS A 29 7.850 3.230 -12.310 1.00 16.66 C ATOM 434 O CYS A 29 7.342 4.107 -13.010 1.00 16.66 O ATOM 435 CB CYS A 29 8.587 1.598 -14.070 1.00 16.66 C ATOM 436 SG CYS A 29 8.556 -0.201 -13.650 1.00 16.66 S ATOM 0 H CYS A 29 8.944 0.513 -11.884 1.00 16.66 H new ATOM 0 HA CYS A 29 9.823 3.052 -13.071 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.604 1.924 -14.411 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.286 1.785 -14.886 1.00 16.66 H new ATOM 0 HG CYS A 29 8.454 -0.900 -14.742 1.00 16.66 H new ATOM 441 N GLN A 30 7.448 2.949 -11.074 1.00 16.66 N ATOM 442 CA GLN A 30 6.361 3.667 -10.418 1.00 16.66 C ATOM 443 C GLN A 30 5.315 4.162 -11.411 1.00 16.66 C ATOM 444 O GLN A 30 4.725 5.223 -11.213 1.00 16.66 O ATOM 445 CB GLN A 30 6.935 4.850 -9.626 1.00 16.66 C ATOM 446 CG GLN A 30 7.328 5.999 -10.567 1.00 16.66 C ATOM 447 CD GLN A 30 8.444 6.828 -9.941 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.199 7.616 -9.027 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.664 6.693 -10.385 1.00 16.66 N ATOM 0 H GLN A 30 7.867 2.217 -10.500 1.00 16.66 H new ATOM 0 HA GLN A 30 5.861 2.972 -9.743 1.00 16.66 H new ATOM 0 HB2 GLN A 30 6.198 5.202 -8.904 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.807 4.524 -9.059 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.656 5.598 -11.526 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.462 6.631 -10.765 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.862 6.039 -11.142 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.420 7.242 -9.975 1.00 16.66 H new ATOM 458 N ASN A 31 5.063 3.389 -12.472 1.00 16.66 N ATOM 459 CA ASN A 31 4.066 3.780 -13.446 1.00 16.66 C ATOM 460 C ASN A 31 3.161 2.625 -13.785 1.00 16.66 C ATOM 461 O ASN A 31 3.358 1.510 -13.310 1.00 16.66 O ATOM 462 CB ASN A 31 4.686 4.375 -14.677 1.00 16.66 C ATOM 463 CG ASN A 31 5.723 3.436 -15.273 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.406 2.302 -15.624 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.956 3.847 -15.405 1.00 50.00 N ATOM 0 H ASN A 31 5.532 2.505 -12.668 1.00 16.66 H new ATOM 0 HA ASN A 31 3.456 4.561 -12.992 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.911 4.582 -15.415 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.153 5.328 -14.429 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.661 3.225 -15.801 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.214 4.789 -15.112 1.00 50.00 H new ATOM 472 N TRP A 32 2.103 2.930 -14.515 1.00 16.66 N ATOM 473 CA TRP A 32 1.087 1.933 -14.787 1.00 16.66 C ATOM 474 C TRP A 32 0.775 1.664 -16.239 1.00 16.66 C ATOM 475 O TRP A 32 0.795 2.557 -17.087 1.00 16.66 O ATOM 476 CB TRP A 32 -0.180 2.477 -14.205 1.00 16.66 C ATOM 477 CG TRP A 32 0.223 3.740 -13.650 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.379 4.883 -14.310 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.663 3.939 -12.350 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.850 5.831 -13.428 1.00 16.66 N ATOM 481 CE2 TRP A 32 1.053 5.271 -12.189 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.731 3.074 -11.297 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.518 5.721 -10.978 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.189 3.503 -10.102 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.588 4.820 -9.922 1.00 16.66 C ATOM 0 H TRP A 32 1.927 3.847 -14.925 1.00 16.66 H new ATOM 0 HA TRP A 32 1.464 0.997 -14.374 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.951 2.600 -14.966 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.588 1.815 -13.442 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.172 5.042 -15.358 1.00 16.66 H new ATOM 0 HE1 TRP A 32 1.023 6.809 -13.661 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.419 2.047 -11.420 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.822 6.749 -10.849 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.246 2.812 -9.274 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.954 5.145 -8.959 1.00 16.66 H new ATOM 496 N TYR A 33 0.356 0.439 -16.469 1.00 16.66 N ATOM 497 CA TYR A 33 -0.125 0.037 -17.782 1.00 16.66 C ATOM 498 C TYR A 33 -1.345 -0.847 -17.609 1.00 16.66 C ATOM 499 O TYR A 33 -1.523 -1.459 -16.553 1.00 16.66 O ATOM 500 CB TYR A 33 0.932 -0.740 -18.563 1.00 16.66 C ATOM 501 CG TYR A 33 2.272 -0.474 -17.968 1.00 16.66 C ATOM 502 CD1 TYR A 33 3.006 0.655 -18.342 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.773 -1.358 -17.028 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.251 0.892 -17.768 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.009 -1.131 -16.454 1.00 16.66 C ATOM 506 CZ TYR A 33 4.759 0.000 -16.821 1.00 50.00 C ATOM 507 OH TYR A 33 5.994 0.233 -16.255 1.00 50.00 O ATOM 0 H TYR A 33 0.337 -0.300 -15.766 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.367 0.941 -18.341 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.713 -1.807 -18.533 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.920 -0.441 -19.611 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.608 1.342 -19.075 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.197 -2.226 -16.743 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.823 1.763 -18.054 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.399 -1.823 -15.723 1.00 16.66 H new ATOM 0 HH TYR A 33 6.015 1.136 -15.875 1.00 50.00 H new ATOM 517 N HIS A 34 -2.167 -0.951 -18.646 1.00 16.66 N ATOM 518 CA HIS A 34 -3.304 -1.825 -18.569 1.00 16.66 C ATOM 519 C HIS A 34 -2.756 -3.231 -18.617 1.00 16.66 C ATOM 520 O HIS A 34 -1.797 -3.503 -19.343 1.00 16.66 O ATOM 521 CB HIS A 34 -4.255 -1.600 -19.741 1.00 16.66 C ATOM 522 CG HIS A 34 -4.132 -0.181 -20.222 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.588 0.154 -21.459 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.563 0.989 -19.673 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.751 1.483 -21.612 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.332 2.040 -20.550 1.00 16.66 N ATOM 0 H HIS A 34 -2.062 -0.448 -19.527 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.872 -1.638 -17.657 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.021 -2.291 -20.551 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.281 -1.804 -19.435 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -5.018 1.085 -18.698 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.447 2.032 -22.491 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -4.558 3.025 -20.412 1.00 16.66 H new ATOM 534 N GLY A 35 -3.321 -4.115 -17.836 1.00 16.66 N ATOM 535 CA GLY A 35 -2.816 -5.468 -17.807 1.00 16.66 C ATOM 536 C GLY A 35 -2.512 -5.976 -19.200 1.00 16.66 C ATOM 537 O GLY A 35 -1.451 -6.551 -19.442 1.00 16.66 O ATOM 0 H GLY A 35 -4.115 -3.931 -17.222 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.912 -5.507 -17.199 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.548 -6.121 -17.332 1.00 16.66 H new ATOM 541 N ARG A 36 -3.433 -5.754 -20.118 1.00 16.66 N ATOM 542 CA ARG A 36 -3.226 -6.187 -21.485 1.00 16.66 C ATOM 543 C ARG A 36 -2.334 -5.199 -22.200 1.00 16.66 C ATOM 544 O ARG A 36 -1.721 -5.521 -23.218 1.00 16.66 O ATOM 545 CB ARG A 36 -4.567 -6.320 -22.216 1.00 16.66 C ATOM 546 CG ARG A 36 -5.494 -5.160 -21.809 1.00 16.66 C ATOM 547 CD ARG A 36 -6.493 -5.630 -20.745 1.00 50.00 C ATOM 548 NE ARG A 36 -7.640 -6.272 -21.380 1.00 50.00 N ATOM 549 CZ ARG A 36 -8.369 -7.180 -20.738 1.00 50.00 C ATOM 550 NH1 ARG A 36 -8.058 -7.526 -19.519 1.00 50.00 N ATOM 551 NH2 ARG A 36 -9.397 -7.727 -21.327 1.00 50.00 N ATOM 0 H ARG A 36 -4.321 -5.282 -19.945 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.744 -7.164 -21.478 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.408 -6.310 -23.294 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -5.033 -7.274 -21.971 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -4.902 -4.330 -21.422 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -6.030 -4.789 -22.683 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -6.008 -6.328 -20.063 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -6.826 -4.781 -20.148 1.00 50.00 H new ATOM 0 HE ARG A 36 -7.887 -6.019 -22.337 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.255 -7.100 -19.057 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.618 -8.223 -19.028 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -9.641 -7.458 -22.280 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.956 -8.424 -20.834 1.00 50.00 H new ATOM 564 N CYS A 37 -2.258 -3.991 -21.664 1.00 16.66 N ATOM 565 CA CYS A 37 -1.429 -2.983 -22.278 1.00 16.66 C ATOM 566 C CYS A 37 -0.033 -3.549 -22.492 1.00 16.66 C ATOM 567 O CYS A 37 0.695 -3.129 -23.391 1.00 16.66 O ATOM 568 CB CYS A 37 -1.361 -1.728 -21.406 1.00 16.66 C ATOM 569 SG CYS A 37 -1.299 -0.232 -22.461 1.00 16.66 S ATOM 0 H CYS A 37 -2.752 -3.695 -20.822 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.863 -2.702 -23.237 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.230 -1.684 -20.750 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.480 -1.768 -20.766 1.00 16.66 H new ATOM 0 HG CYS A 37 -0.258 0.479 -22.145 1.00 16.66 H new ATOM 574 N VAL A 38 0.324 -4.512 -21.646 1.00 16.66 N ATOM 575 CA VAL A 38 1.630 -5.153 -21.723 1.00 16.66 C ATOM 576 C VAL A 38 1.480 -6.661 -21.882 1.00 16.66 C ATOM 577 O VAL A 38 2.454 -7.410 -21.800 1.00 16.66 O ATOM 578 CB VAL A 38 2.423 -4.809 -20.470 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.321 -3.311 -20.256 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.839 -5.512 -19.245 1.00 16.66 C ATOM 0 H VAL A 38 -0.275 -4.865 -20.899 1.00 16.66 H new ATOM 0 HA VAL A 38 2.167 -4.786 -22.598 1.00 16.66 H new ATOM 0 HB VAL A 38 3.457 -5.130 -20.597 1.00 16.66 H new ATOM 0 HG11 VAL A 38 2.880 -3.032 -19.363 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.734 -2.791 -21.120 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.275 -3.032 -20.131 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.423 -5.250 -18.363 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.805 -5.197 -19.103 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.872 -6.591 -19.395 1.00 16.66 H new ATOM 590 N GLY A 39 0.251 -7.087 -22.138 1.00 16.66 N ATOM 591 CA GLY A 39 -0.037 -8.503 -22.346 1.00 16.66 C ATOM 592 C GLY A 39 0.037 -9.309 -21.058 1.00 16.66 C ATOM 593 O GLY A 39 0.632 -10.385 -21.029 1.00 16.66 O ATOM 0 H GLY A 39 -0.562 -6.475 -22.207 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -1.031 -8.608 -22.780 1.00 16.66 H new ATOM 0 HA3 GLY A 39 0.670 -8.912 -23.068 1.00 16.66 H new ATOM 597 N ILE A 40 -0.565 -8.793 -19.997 1.00 16.66 N ATOM 598 CA ILE A 40 -0.546 -9.493 -18.718 1.00 16.66 C ATOM 599 C ILE A 40 -1.930 -10.039 -18.374 1.00 16.66 C ATOM 600 O ILE A 40 -2.928 -9.673 -18.995 1.00 16.66 O ATOM 601 CB ILE A 40 -0.066 -8.547 -17.607 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.970 -9.276 -16.748 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.247 -8.104 -16.741 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.151 -8.539 -15.429 1.00 16.66 C ATOM 0 H ILE A 40 -1.067 -7.905 -19.993 1.00 16.66 H new ATOM 0 HA ILE A 40 0.144 -10.333 -18.799 1.00 16.66 H new ATOM 0 HB ILE A 40 0.384 -7.660 -18.053 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.647 -10.300 -16.562 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.921 -9.333 -17.278 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.893 -7.434 -15.958 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.977 -7.584 -17.361 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.713 -8.978 -16.287 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.889 -9.060 -14.819 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.494 -7.523 -15.624 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.200 -8.505 -14.898 1.00 16.66 H new ATOM 616 N LEU A 41 -1.980 -10.907 -17.368 1.00 16.66 N ATOM 617 CA LEU A 41 -3.245 -11.484 -16.938 1.00 16.66 C ATOM 618 C LEU A 41 -4.199 -10.384 -16.483 1.00 16.66 C ATOM 619 O LEU A 41 -3.796 -9.243 -16.264 1.00 16.66 O ATOM 620 CB LEU A 41 -3.052 -12.514 -15.823 1.00 25.00 C ATOM 621 CG LEU A 41 -2.461 -13.808 -16.396 1.00 25.00 C ATOM 622 CD1 LEU A 41 -0.997 -13.583 -16.785 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.541 -14.909 -15.336 1.00 50.00 C ATOM 0 H LEU A 41 -1.166 -11.223 -16.841 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.677 -12.004 -17.793 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.390 -12.111 -15.056 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.007 -12.723 -15.342 1.00 25.00 H new ATOM 0 HG LEU A 41 -3.025 -14.103 -17.280 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.583 -14.506 -17.191 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.937 -12.796 -17.537 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.428 -13.287 -15.904 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.122 -15.832 -15.738 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -1.975 -14.607 -14.455 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.583 -15.073 -15.060 1.00 50.00 H new ATOM 635 N GLN A 42 -5.467 -10.735 -16.371 1.00 16.66 N ATOM 636 CA GLN A 42 -6.491 -9.777 -15.968 1.00 16.66 C ATOM 637 C GLN A 42 -6.454 -9.556 -14.467 1.00 16.66 C ATOM 638 O GLN A 42 -6.321 -8.428 -13.990 1.00 16.66 O ATOM 639 CB GLN A 42 -7.862 -10.323 -16.393 1.00 16.66 C ATOM 640 CG GLN A 42 -8.979 -9.828 -15.456 1.00 16.66 C ATOM 641 CD GLN A 42 -10.123 -10.837 -15.444 1.00 25.00 C ATOM 642 OE1 GLN A 42 -11.293 -10.456 -15.402 1.00 25.00 O ATOM 643 NE2 GLN A 42 -9.843 -12.114 -15.472 1.00 25.00 N ATOM 0 H GLN A 42 -5.817 -11.676 -16.553 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.307 -8.817 -16.451 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.078 -10.012 -17.415 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.838 -11.413 -16.389 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.588 -9.694 -14.447 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.342 -8.856 -15.789 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -8.871 -12.422 -15.507 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.596 -12.802 -15.459 1.00 25.00 H new ATOM 652 N SER A 43 -6.568 -10.647 -13.731 1.00 16.66 N ATOM 653 CA SER A 43 -6.544 -10.586 -12.286 1.00 16.66 C ATOM 654 C SER A 43 -5.144 -10.234 -11.824 1.00 16.66 C ATOM 655 O SER A 43 -4.933 -9.857 -10.673 1.00 16.66 O ATOM 656 CB SER A 43 -6.962 -11.931 -11.699 1.00 50.00 C ATOM 657 OG SER A 43 -8.319 -12.190 -12.033 1.00 50.00 O ATOM 0 H SER A 43 -6.678 -11.586 -14.114 1.00 16.66 H new ATOM 0 HA SER A 43 -7.243 -9.823 -11.944 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.323 -12.724 -12.087 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.838 -11.922 -10.616 1.00 50.00 H new ATOM 0 HG SER A 43 -8.589 -13.054 -11.658 1.00 50.00 H new ATOM 663 N GLU A 44 -4.192 -10.382 -12.741 1.00 16.66 N ATOM 664 CA GLU A 44 -2.793 -10.113 -12.443 1.00 16.66 C ATOM 665 C GLU A 44 -2.648 -8.872 -11.599 1.00 16.66 C ATOM 666 O GLU A 44 -1.627 -8.674 -10.960 1.00 16.66 O ATOM 667 CB GLU A 44 -1.992 -9.942 -13.732 1.00 16.66 C ATOM 668 CG GLU A 44 -0.754 -10.851 -13.700 1.00 16.66 C ATOM 669 CD GLU A 44 0.316 -10.253 -12.794 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.215 -9.077 -12.485 1.00 50.00 O ATOM 671 OE2 GLU A 44 1.221 -10.982 -12.421 1.00 50.00 O ATOM 0 H GLU A 44 -4.367 -10.688 -13.698 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.406 -10.967 -11.887 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.614 -10.189 -14.593 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.688 -8.902 -13.847 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.031 -11.842 -13.342 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.359 -10.975 -14.708 1.00 16.66 H new ATOM 679 N ALA A 45 -3.662 -8.037 -11.613 1.00 16.66 N ATOM 680 CA ALA A 45 -3.620 -6.819 -10.840 1.00 16.66 C ATOM 681 C ALA A 45 -3.821 -7.104 -9.348 1.00 16.66 C ATOM 682 O ALA A 45 -3.090 -6.586 -8.507 1.00 16.66 O ATOM 683 CB ALA A 45 -4.705 -5.873 -11.354 1.00 25.00 C ATOM 0 H ALA A 45 -4.519 -8.178 -12.147 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.640 -6.356 -10.955 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.684 -4.948 -10.778 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.525 -5.650 -12.406 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.681 -6.346 -11.246 1.00 25.00 H new ATOM 689 N GLU A 46 -4.830 -7.910 -9.022 1.00 16.66 N ATOM 690 CA GLU A 46 -5.130 -8.220 -7.621 1.00 16.66 C ATOM 691 C GLU A 46 -4.338 -9.408 -7.065 1.00 16.66 C ATOM 692 O GLU A 46 -3.845 -9.355 -5.938 1.00 16.66 O ATOM 693 CB GLU A 46 -6.629 -8.483 -7.469 1.00 25.00 C ATOM 694 CG GLU A 46 -6.977 -8.678 -5.991 1.00 25.00 C ATOM 695 CD GLU A 46 -8.465 -8.976 -5.844 1.00 25.00 C ATOM 696 OE1 GLU A 46 -9.124 -9.122 -6.861 1.00 50.00 O ATOM 697 OE2 GLU A 46 -8.925 -9.047 -4.716 1.00 50.00 O ATOM 0 H GLU A 46 -5.449 -8.357 -9.699 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.825 -7.351 -7.038 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.197 -7.647 -7.878 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -6.911 -9.369 -8.038 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.390 -9.497 -5.575 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.719 -7.782 -5.426 1.00 25.00 H new ATOM 705 N LEU A 47 -4.249 -10.479 -7.834 1.00 16.66 N ATOM 706 CA LEU A 47 -3.551 -11.683 -7.379 1.00 16.66 C ATOM 707 C LEU A 47 -2.119 -11.387 -6.954 1.00 16.66 C ATOM 708 O LEU A 47 -1.540 -12.127 -6.160 1.00 16.66 O ATOM 709 CB LEU A 47 -3.548 -12.730 -8.489 1.00 16.66 C ATOM 710 CG LEU A 47 -3.147 -12.061 -9.806 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.642 -11.746 -9.810 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.507 -12.972 -10.991 1.00 16.66 C ATOM 0 H LEU A 47 -4.646 -10.546 -8.771 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.085 -12.062 -6.508 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.851 -13.533 -8.247 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.535 -13.182 -8.582 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.695 -11.124 -9.905 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.372 -11.271 -10.753 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.409 -11.073 -8.985 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.076 -12.671 -9.695 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.218 -12.487 -11.924 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.977 -13.920 -10.895 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.581 -13.156 -10.996 1.00 16.66 H new ATOM 724 N ILE A 48 -1.546 -10.319 -7.481 1.00 16.66 N ATOM 725 CA ILE A 48 -0.177 -9.970 -7.129 1.00 16.66 C ATOM 726 C ILE A 48 -0.164 -9.141 -5.867 1.00 16.66 C ATOM 727 O ILE A 48 -1.206 -8.740 -5.348 1.00 16.66 O ATOM 728 CB ILE A 48 0.503 -9.169 -8.242 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.478 -8.142 -8.782 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.975 -10.083 -9.375 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.555 -6.960 -7.841 1.00 25.00 C ATOM 0 H ILE A 48 -1.996 -9.687 -8.143 1.00 16.66 H new ATOM 0 HA ILE A 48 0.368 -10.902 -6.980 1.00 16.66 H new ATOM 0 HB ILE A 48 1.380 -8.670 -7.829 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.163 -7.810 -9.771 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.464 -8.593 -8.896 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.454 -9.484 -10.150 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.689 -10.808 -8.984 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.119 -10.608 -9.799 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.260 -6.227 -8.234 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.891 -7.297 -6.860 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.430 -6.503 -7.750 1.00 25.00 H new ATOM 743 N ASP A 49 1.030 -8.917 -5.372 1.00 25.00 N ATOM 744 CA ASP A 49 1.216 -8.164 -4.157 1.00 25.00 C ATOM 745 C ASP A 49 2.654 -7.682 -4.086 1.00 25.00 C ATOM 746 O ASP A 49 3.133 -7.203 -3.058 1.00 25.00 O ATOM 747 CB ASP A 49 0.892 -9.085 -3.006 1.00 25.00 C ATOM 748 CG ASP A 49 1.021 -8.353 -1.675 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.177 -7.143 -1.699 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.963 -9.013 -0.650 1.00 50.00 O ATOM 0 H ASP A 49 1.895 -9.250 -5.798 1.00 25.00 H new ATOM 0 HA ASP A 49 0.568 -7.288 -4.121 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.121 -9.471 -3.117 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.564 -9.943 -3.021 1.00 25.00 H new ATOM 756 N GLU A 50 3.312 -7.813 -5.224 1.00 16.66 N ATOM 757 CA GLU A 50 4.685 -7.406 -5.398 1.00 16.66 C ATOM 758 C GLU A 50 4.872 -7.211 -6.890 1.00 16.66 C ATOM 759 O GLU A 50 5.876 -7.618 -7.476 1.00 16.66 O ATOM 760 CB GLU A 50 5.633 -8.490 -4.858 1.00 50.00 C ATOM 761 CG GLU A 50 6.706 -7.847 -3.976 1.00 50.00 C ATOM 762 CD GLU A 50 7.726 -8.897 -3.545 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.532 -10.055 -3.874 1.00 50.00 O ATOM 764 OE2 GLU A 50 8.689 -8.524 -2.895 1.00 50.00 O ATOM 0 H GLU A 50 2.895 -8.213 -6.065 1.00 16.66 H new ATOM 0 HA GLU A 50 4.911 -6.490 -4.852 1.00 16.66 H new ATOM 0 HB2 GLU A 50 5.070 -9.226 -4.284 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.101 -9.022 -5.686 1.00 50.00 H new ATOM 0 HG2 GLU A 50 7.205 -7.046 -4.522 1.00 50.00 H new ATOM 0 HG3 GLU A 50 6.244 -7.395 -3.098 1.00 50.00 H new ATOM 772 N TYR A 51 3.851 -6.611 -7.499 1.00 16.66 N ATOM 773 CA TYR A 51 3.846 -6.391 -8.923 1.00 16.66 C ATOM 774 C TYR A 51 4.908 -5.419 -9.347 1.00 16.66 C ATOM 775 O TYR A 51 5.231 -4.453 -8.654 1.00 16.66 O ATOM 776 CB TYR A 51 2.506 -5.844 -9.397 1.00 16.66 C ATOM 777 CG TYR A 51 2.671 -5.496 -10.855 1.00 16.66 C ATOM 778 CD1 TYR A 51 2.443 -6.464 -11.836 1.00 16.66 C ATOM 779 CD2 TYR A 51 3.104 -4.215 -11.219 1.00 16.66 C ATOM 780 CE1 TYR A 51 2.643 -6.151 -13.181 1.00 16.66 C ATOM 781 CE2 TYR A 51 3.299 -3.900 -12.566 1.00 16.66 C ATOM 782 CZ TYR A 51 3.068 -4.870 -13.548 1.00 16.66 C ATOM 783 OH TYR A 51 3.261 -4.565 -14.880 1.00 16.66 O ATOM 0 H TYR A 51 3.019 -6.272 -7.016 1.00 16.66 H new ATOM 0 HA TYR A 51 4.038 -7.365 -9.373 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.717 -6.584 -9.263 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.221 -4.965 -8.819 1.00 16.66 H new ATOM 0 HD1 TYR A 51 2.113 -7.453 -11.554 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.287 -3.471 -10.458 1.00 16.66 H new ATOM 0 HE1 TYR A 51 2.469 -6.899 -13.940 1.00 16.66 H new ATOM 0 HE2 TYR A 51 3.627 -2.911 -12.849 1.00 16.66 H new ATOM 0 HH TYR A 51 2.651 -5.100 -15.430 1.00 16.66 H new ATOM 793 N VAL A 52 5.408 -5.686 -10.529 1.00 16.66 N ATOM 794 CA VAL A 52 6.410 -4.850 -11.138 1.00 16.66 C ATOM 795 C VAL A 52 6.073 -4.661 -12.597 1.00 16.66 C ATOM 796 O VAL A 52 5.382 -5.482 -13.196 1.00 16.66 O ATOM 797 CB VAL A 52 7.793 -5.457 -11.020 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.799 -4.403 -11.491 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.059 -5.853 -9.562 1.00 50.00 C ATOM 0 H VAL A 52 5.131 -6.489 -11.094 1.00 16.66 H new ATOM 0 HA VAL A 52 6.417 -3.893 -10.617 1.00 16.66 H new ATOM 0 HB VAL A 52 7.882 -6.355 -11.631 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.809 -4.807 -11.420 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.588 -4.135 -12.526 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.717 -3.516 -10.863 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.054 -6.289 -9.479 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.997 -4.969 -8.928 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.315 -6.583 -9.242 1.00 50.00 H new ATOM 809 N CYS A 53 6.576 -3.592 -13.173 1.00 16.66 N ATOM 810 CA CYS A 53 6.336 -3.317 -14.542 1.00 16.66 C ATOM 811 C CYS A 53 7.249 -4.166 -15.364 1.00 16.66 C ATOM 812 O CYS A 53 8.231 -4.714 -14.864 1.00 16.66 O ATOM 813 CB CYS A 53 6.575 -1.846 -14.837 1.00 16.66 C ATOM 814 SG CYS A 53 8.023 -1.221 -13.891 1.00 16.66 S ATOM 0 H CYS A 53 7.157 -2.903 -12.696 1.00 16.66 H new ATOM 0 HA CYS A 53 5.299 -3.544 -14.787 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.744 -1.707 -15.905 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.688 -1.269 -14.577 1.00 16.66 H new ATOM 0 HG CYS A 53 8.719 -0.420 -14.642 1.00 16.66 H new ATOM 819 N PRO A 54 6.943 -4.309 -16.596 1.00 16.66 N ATOM 820 CA PRO A 54 7.747 -5.135 -17.496 1.00 16.66 C ATOM 821 C PRO A 54 8.950 -4.368 -18.028 1.00 16.66 C ATOM 822 O PRO A 54 10.002 -4.945 -18.302 1.00 16.66 O ATOM 823 CB PRO A 54 6.719 -5.474 -18.542 1.00 16.66 C ATOM 824 CG PRO A 54 5.939 -4.229 -18.710 1.00 16.66 C ATOM 825 CD PRO A 54 5.799 -3.684 -17.300 1.00 16.66 C ATOM 0 HA PRO A 54 8.209 -6.015 -17.048 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.189 -5.777 -19.477 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.084 -6.300 -18.222 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.453 -3.522 -19.361 1.00 16.66 H new ATOM 0 HG3 PRO A 54 4.966 -4.426 -19.159 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.856 -2.596 -17.279 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.846 -3.962 -16.851 1.00 16.66 H new ATOM 833 N GLN A 55 8.793 -3.053 -18.127 1.00 16.66 N ATOM 834 CA GLN A 55 9.881 -2.197 -18.571 1.00 16.66 C ATOM 835 C GLN A 55 10.880 -2.032 -17.432 1.00 16.66 C ATOM 836 O GLN A 55 12.074 -1.828 -17.657 1.00 16.66 O ATOM 837 CB GLN A 55 9.340 -0.827 -19.005 1.00 16.66 C ATOM 838 CG GLN A 55 8.852 -0.896 -20.460 1.00 16.66 C ATOM 839 CD GLN A 55 9.984 -0.529 -21.416 1.00 50.00 C ATOM 840 OE1 GLN A 55 9.922 0.506 -22.079 1.00 50.00 O ATOM 841 NE2 GLN A 55 11.021 -1.314 -21.527 1.00 50.00 N ATOM 0 H GLN A 55 7.927 -2.561 -17.907 1.00 16.66 H new ATOM 0 HA GLN A 55 10.376 -2.655 -19.427 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.521 -0.526 -18.351 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.119 -0.071 -18.909 1.00 16.66 H new ATOM 0 HG2 GLN A 55 8.490 -1.900 -20.682 1.00 16.66 H new ATOM 0 HG3 GLN A 55 8.012 -0.216 -20.602 1.00 16.66 H new ATOM 0 HE21 GLN A 55 11.072 -2.172 -20.978 1.00 50.00 H new ATOM 0 HE22 GLN A 55 11.780 -1.070 -22.163 1.00 50.00 H new ATOM 850 N CYS A 56 10.373 -2.131 -16.203 1.00 16.66 N ATOM 851 CA CYS A 56 11.215 -2.000 -15.021 1.00 16.66 C ATOM 852 C CYS A 56 12.233 -3.134 -14.981 1.00 16.66 C ATOM 853 O CYS A 56 13.370 -2.954 -14.544 1.00 16.66 O ATOM 854 CB CYS A 56 10.374 -2.076 -13.738 1.00 16.66 C ATOM 855 SG CYS A 56 8.866 -1.008 -13.826 1.00 16.66 S ATOM 0 H CYS A 56 9.387 -2.301 -16.004 1.00 16.66 H new ATOM 0 HA CYS A 56 11.716 -1.033 -15.076 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.075 -3.109 -13.562 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.984 -1.771 -12.887 1.00 16.66 H new ATOM 0 HG CYS A 56 8.326 -0.921 -12.647 1.00 16.66 H new ATOM 954 N ARG B 2 2.329 -1.320 -6.044 1.00 0.00 N ATOM 955 CA ARG B 2 1.527 -0.150 -6.386 1.00 0.00 C ATOM 956 C ARG B 2 0.452 -0.510 -7.402 1.00 0.00 C ATOM 957 O ARG B 2 0.282 0.177 -8.409 1.00 0.00 O ATOM 958 CB ARG B 2 2.422 0.951 -6.951 1.00 0.00 C ATOM 959 CG ARG B 2 3.287 1.526 -5.831 1.00 0.00 C ATOM 960 CD ARG B 2 4.102 2.699 -6.370 1.00 0.00 C ATOM 961 NE ARG B 2 5.178 2.217 -7.230 1.00 0.00 N ATOM 962 CZ ARG B 2 6.400 2.747 -7.184 1.00 0.00 C ATOM 963 NH1 ARG B 2 6.664 3.730 -6.366 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.336 2.284 -7.962 1.00 0.00 N ATOM 0 HA ARG B 2 1.042 0.209 -5.478 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.053 0.550 -7.744 1.00 0.00 H new ATOM 0 HB3 ARG B 2 1.813 1.738 -7.395 1.00 0.00 H new ATOM 0 HG2 ARG B 2 2.658 1.856 -5.004 1.00 0.00 H new ATOM 0 HG3 ARG B 2 3.952 0.757 -5.439 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.454 3.373 -6.930 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.519 3.272 -5.542 1.00 0.00 H new ATOM 0 HE ARG B 2 4.990 1.456 -7.882 1.00 0.00 H new ATOM 0 HH11 ARG B 2 5.933 4.097 -5.757 1.00 0.00 H new ATOM 0 HH12 ARG B 2 7.601 4.131 -6.336 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.133 1.518 -8.604 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.272 2.687 -7.929 1.00 0.00 H new ATOM 977 N THR B 3 -0.278 -1.584 -7.127 1.00 0.00 N ATOM 978 CA THR B 3 -1.342 -2.015 -8.022 1.00 0.00 C ATOM 979 C THR B 3 -2.403 -0.923 -8.116 1.00 0.00 C ATOM 980 O THR B 3 -2.821 -0.372 -7.098 1.00 0.00 O ATOM 981 CB THR B 3 -1.978 -3.297 -7.488 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.955 -4.225 -7.159 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.894 -3.898 -8.555 1.00 0.00 C ATOM 0 H THR B 3 -0.154 -2.167 -6.299 1.00 0.00 H new ATOM 0 HA THR B 3 -0.925 -2.204 -9.011 1.00 0.00 H new ATOM 0 HB THR B 3 -2.565 -3.071 -6.598 1.00 0.00 H new ATOM 0 HG1 THR B 3 -1.256 -4.796 -6.422 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.347 -4.813 -8.172 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.677 -3.183 -8.807 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.312 -4.127 -9.447 1.00 0.00 H new