USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 199 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 21 THR OG1 : rot 29:sc= -0.0704 USER MOD Set 1.2: A 24 CYS SG : rot -52:sc= 0.141 USER MOD Set 2.1: A 17 TYR OH : rot -179:sc= -0.471 USER MOD Set 2.2: A 19 SER OG : rot 180:sc= -0.153 USER MOD Set 3.1: A 12 CYS SG : rot 148:sc= 0.518 USER MOD Set 3.2: A 14 GLN : amide:sc= -6.91! C(o=-17!,f=-21!) USER MOD Set 3.3: A 15 CYS SG : rot -47:sc= -1.43 USER MOD Set 3.4: A 28 HIS : no HE2:sc= -5.53! C(o=-17!,f=-16!) USER MOD Set 3.5: A 33 HIS : no HE2:sc= -3.74! C(o=-17!,f=-20!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.203 USER MOD Single : A 16 HIS : no HD1:sc= -0.783 X(o=-0.78,f=-0.93) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -114:sc= -0.653 (180deg=-2.93!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.57 K(o=-1.6,f=-5.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N TYR A 10 -5.598 -6.927 -2.507 1.00 0.00 N ATOM 103 CA TYR A 10 -4.530 -6.290 -3.268 1.00 0.00 C ATOM 104 C TYR A 10 -3.201 -6.386 -2.525 1.00 0.00 C ATOM 105 O TYR A 10 -3.164 -6.669 -1.328 1.00 0.00 O ATOM 106 CB TYR A 10 -4.872 -4.823 -3.537 1.00 0.00 C ATOM 107 CG TYR A 10 -6.059 -4.637 -4.455 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.348 -4.919 -4.020 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.892 -4.180 -5.756 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.436 -4.751 -4.855 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.974 -4.007 -6.597 1.00 0.00 C ATOM 112 CZ TYR A 10 -8.244 -4.294 -6.142 1.00 0.00 C ATOM 113 OH TYR A 10 -9.324 -4.125 -6.977 1.00 0.00 O ATOM 0 HA TYR A 10 -4.433 -6.814 -4.219 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.075 -4.326 -2.588 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.004 -4.331 -3.975 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.502 -5.276 -3.012 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.899 -3.956 -6.116 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.431 -4.976 -4.502 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.826 -3.649 -7.605 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.016 -3.796 -7.847 1.00 0.00 H new ATOM 123 N TYR A 11 -2.110 -6.146 -3.245 1.00 0.00 N ATOM 124 CA TYR A 11 -0.777 -6.207 -2.657 1.00 0.00 C ATOM 125 C TYR A 11 -0.045 -4.879 -2.828 1.00 0.00 C ATOM 126 O TYR A 11 0.090 -4.370 -3.941 1.00 0.00 O ATOM 127 CB TYR A 11 0.034 -7.336 -3.296 1.00 0.00 C ATOM 128 CG TYR A 11 -0.746 -8.620 -3.467 1.00 0.00 C ATOM 129 CD1 TYR A 11 -1.293 -9.275 -2.371 1.00 0.00 C ATOM 130 CD2 TYR A 11 -0.935 -9.177 -4.726 1.00 0.00 C ATOM 131 CE1 TYR A 11 -2.005 -10.449 -2.523 1.00 0.00 C ATOM 132 CE2 TYR A 11 -1.648 -10.350 -4.887 1.00 0.00 C ATOM 133 CZ TYR A 11 -2.180 -10.982 -3.783 1.00 0.00 C ATOM 134 OH TYR A 11 -2.890 -12.151 -3.939 1.00 0.00 O ATOM 0 H TYR A 11 -2.123 -5.907 -4.237 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.886 -6.406 -1.591 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.394 -7.007 -4.271 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.913 -7.533 -2.682 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.159 -8.859 -1.383 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.518 -8.685 -5.593 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.422 -10.947 -1.660 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.788 -10.769 -5.872 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.922 -12.390 -4.889 1.00 0.00 H new ATOM 144 N CYS A 12 0.426 -4.324 -1.717 1.00 0.00 N ATOM 145 CA CYS A 12 1.145 -3.056 -1.741 1.00 0.00 C ATOM 146 C CYS A 12 2.139 -3.016 -2.898 1.00 0.00 C ATOM 147 O CYS A 12 2.588 -4.056 -3.381 1.00 0.00 O ATOM 148 CB CYS A 12 1.879 -2.837 -0.416 1.00 0.00 C ATOM 149 SG CYS A 12 2.986 -1.390 -0.410 1.00 0.00 S ATOM 0 H CYS A 12 0.323 -4.733 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 12 0.417 -2.257 -1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.143 -2.722 0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.462 -3.728 -0.184 1.00 0.00 H new ATOM 0 HG CYS A 12 3.024 -0.878 0.784 1.00 0.00 H new ATOM 154 N SER A 13 2.479 -1.808 -3.337 1.00 0.00 N ATOM 155 CA SER A 13 3.417 -1.632 -4.440 1.00 0.00 C ATOM 156 C SER A 13 4.839 -1.969 -4.003 1.00 0.00 C ATOM 157 O SER A 13 5.533 -2.747 -4.657 1.00 0.00 O ATOM 158 CB SER A 13 3.359 -0.195 -4.962 1.00 0.00 C ATOM 159 OG SER A 13 3.777 0.725 -3.970 1.00 0.00 O ATOM 0 H SER A 13 2.119 -0.937 -2.946 1.00 0.00 H new ATOM 0 HA SER A 13 3.130 -2.314 -5.241 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.994 -0.099 -5.842 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.342 0.041 -5.275 1.00 0.00 H new ATOM 0 HG SER A 13 3.732 1.636 -4.329 1.00 0.00 H new ATOM 165 N GLN A 14 5.265 -1.378 -2.891 1.00 0.00 N ATOM 166 CA GLN A 14 6.605 -1.615 -2.366 1.00 0.00 C ATOM 167 C GLN A 14 6.718 -3.016 -1.774 1.00 0.00 C ATOM 168 O GLN A 14 7.605 -3.787 -2.142 1.00 0.00 O ATOM 169 CB GLN A 14 6.951 -0.570 -1.304 1.00 0.00 C ATOM 170 CG GLN A 14 6.905 0.860 -1.818 1.00 0.00 C ATOM 171 CD GLN A 14 7.883 1.770 -1.101 1.00 0.00 C ATOM 172 OE1 GLN A 14 8.668 1.321 -0.265 1.00 0.00 O ATOM 173 NE2 GLN A 14 7.840 3.057 -1.424 1.00 0.00 N ATOM 0 H GLN A 14 4.702 -0.732 -2.337 1.00 0.00 H new ATOM 0 HA GLN A 14 7.312 -1.532 -3.192 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.257 -0.669 -0.469 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.949 -0.776 -0.916 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.125 0.866 -2.886 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.895 1.253 -1.699 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.173 3.386 -2.123 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.474 3.717 -0.974 1.00 0.00 H new ATOM 182 N CYS A 15 5.814 -3.339 -0.855 1.00 0.00 N ATOM 183 CA CYS A 15 5.812 -4.647 -0.211 1.00 0.00 C ATOM 184 C CYS A 15 4.647 -5.497 -0.710 1.00 0.00 C ATOM 185 O CYS A 15 3.902 -5.088 -1.601 1.00 0.00 O ATOM 186 CB CYS A 15 5.730 -4.490 1.308 1.00 0.00 C ATOM 187 SG CYS A 15 4.132 -3.851 1.904 1.00 0.00 S ATOM 0 H CYS A 15 5.073 -2.713 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 15 6.743 -5.152 -0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.919 -5.458 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.523 -3.818 1.636 1.00 0.00 H new ATOM 0 HG CYS A 15 3.783 -2.822 1.190 1.00 0.00 H new ATOM 192 N HIS A 16 4.496 -6.683 -0.129 1.00 0.00 N ATOM 193 CA HIS A 16 3.422 -7.592 -0.514 1.00 0.00 C ATOM 194 C HIS A 16 2.379 -7.699 0.595 1.00 0.00 C ATOM 195 O HIS A 16 1.829 -8.773 0.842 1.00 0.00 O ATOM 196 CB HIS A 16 3.986 -8.976 -0.835 1.00 0.00 C ATOM 197 CG HIS A 16 4.149 -9.851 0.370 1.00 0.00 C ATOM 198 ND1 HIS A 16 4.948 -9.515 1.442 1.00 0.00 N ATOM 199 CD2 HIS A 16 3.607 -11.055 0.669 1.00 0.00 C ATOM 200 CE1 HIS A 16 4.893 -10.475 2.348 1.00 0.00 C ATOM 201 NE2 HIS A 16 4.086 -11.421 1.903 1.00 0.00 N ATOM 0 H HIS A 16 5.104 -7.037 0.610 1.00 0.00 H new ATOM 0 HA HIS A 16 2.940 -7.190 -1.405 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.326 -9.472 -1.547 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.954 -8.861 -1.324 1.00 0.00 H new ATOM 0 HD2 HIS A 16 2.925 -11.622 0.052 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.418 -10.485 3.292 1.00 0.00 H new ATOM 0 HE2 HIS A 16 3.856 -12.284 2.396 1.00 0.00 H new ATOM 209 N TYR A 17 2.112 -6.580 1.259 1.00 0.00 N ATOM 210 CA TYR A 17 1.137 -6.549 2.343 1.00 0.00 C ATOM 211 C TYR A 17 -0.277 -6.370 1.800 1.00 0.00 C ATOM 212 O TYR A 17 -0.588 -5.359 1.169 1.00 0.00 O ATOM 213 CB TYR A 17 1.467 -5.421 3.321 1.00 0.00 C ATOM 214 CG TYR A 17 0.301 -5.019 4.197 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.042 -5.767 5.317 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.457 -3.892 3.904 1.00 0.00 C ATOM 217 CE1 TYR A 17 -1.106 -5.404 6.119 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.522 -3.521 4.702 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.843 -4.280 5.808 1.00 0.00 C ATOM 220 OH TYR A 17 -2.904 -3.914 6.605 1.00 0.00 O ATOM 0 H TYR A 17 2.557 -5.683 1.066 1.00 0.00 H new ATOM 0 HA TYR A 17 1.186 -7.503 2.869 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.297 -5.732 3.955 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.805 -4.551 2.758 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.533 -6.647 5.564 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.210 -3.296 3.038 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.360 -5.997 6.985 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.100 -2.641 4.461 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.326 -3.109 6.239 1.00 0.00 H new ATOM 230 N SER A 18 -1.130 -7.358 2.049 1.00 0.00 N ATOM 231 CA SER A 18 -2.511 -7.312 1.583 1.00 0.00 C ATOM 232 C SER A 18 -3.454 -6.915 2.715 1.00 0.00 C ATOM 233 O SER A 18 -3.359 -7.433 3.827 1.00 0.00 O ATOM 234 CB SER A 18 -2.924 -8.670 1.013 1.00 0.00 C ATOM 235 OG SER A 18 -3.100 -9.625 2.045 1.00 0.00 O ATOM 0 H SER A 18 -0.889 -8.201 2.571 1.00 0.00 H new ATOM 0 HA SER A 18 -2.578 -6.560 0.797 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.851 -8.564 0.449 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.164 -9.021 0.315 1.00 0.00 H new ATOM 0 HG SER A 18 -3.365 -10.484 1.654 1.00 0.00 H new ATOM 241 N SER A 19 -4.364 -5.991 2.422 1.00 0.00 N ATOM 242 CA SER A 19 -5.322 -5.521 3.416 1.00 0.00 C ATOM 243 C SER A 19 -6.688 -5.280 2.781 1.00 0.00 C ATOM 244 O SER A 19 -6.784 -4.905 1.612 1.00 0.00 O ATOM 245 CB SER A 19 -4.818 -4.234 4.071 1.00 0.00 C ATOM 246 OG SER A 19 -5.828 -3.637 4.867 1.00 0.00 O ATOM 0 H SER A 19 -4.458 -5.554 1.505 1.00 0.00 H new ATOM 0 HA SER A 19 -5.426 -6.293 4.179 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.947 -4.453 4.688 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.495 -3.533 3.301 1.00 0.00 H new ATOM 0 HG SER A 19 -5.480 -2.817 5.276 1.00 0.00 H new ATOM 252 N ILE A 20 -7.742 -5.499 3.560 1.00 0.00 N ATOM 253 CA ILE A 20 -9.103 -5.306 3.075 1.00 0.00 C ATOM 254 C ILE A 20 -9.349 -3.850 2.694 1.00 0.00 C ATOM 255 O ILE A 20 -8.609 -2.955 3.105 1.00 0.00 O ATOM 256 CB ILE A 20 -10.142 -5.732 4.129 1.00 0.00 C ATOM 257 CG1 ILE A 20 -10.255 -4.669 5.224 1.00 0.00 C ATOM 258 CG2 ILE A 20 -9.767 -7.079 4.727 1.00 0.00 C ATOM 259 CD1 ILE A 20 -8.945 -4.380 5.923 1.00 0.00 C ATOM 0 H ILE A 20 -7.680 -5.810 4.529 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.216 -5.934 2.192 1.00 0.00 H new ATOM 0 HB ILE A 20 -11.113 -5.830 3.643 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.635 -3.746 4.785 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.987 -4.996 5.962 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.511 -7.367 5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.733 -7.830 3.938 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.789 -7.007 5.202 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.100 -3.617 6.686 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.574 -5.292 6.391 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.216 -4.022 5.196 1.00 0.00 H new ATOM 271 N THR A 21 -10.395 -3.618 1.907 1.00 0.00 N ATOM 272 CA THR A 21 -10.741 -2.271 1.472 1.00 0.00 C ATOM 273 C THR A 21 -9.508 -1.519 0.982 1.00 0.00 C ATOM 274 O THR A 21 -9.203 -0.427 1.461 1.00 0.00 O ATOM 275 CB THR A 21 -11.402 -1.465 2.606 1.00 0.00 C ATOM 276 OG1 THR A 21 -10.632 -1.588 3.807 1.00 0.00 O ATOM 277 CG2 THR A 21 -12.822 -1.949 2.856 1.00 0.00 C ATOM 0 H THR A 21 -11.018 -4.347 1.558 1.00 0.00 H new ATOM 0 HA THR A 21 -11.450 -2.377 0.651 1.00 0.00 H new ATOM 0 HB THR A 21 -11.439 -0.418 2.305 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.691 -1.735 3.578 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.269 -1.365 3.661 1.00 0.00 H new ATOM 0 HG22 THR A 21 -13.413 -1.827 1.948 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.803 -3.002 3.138 1.00 0.00 H new ATOM 285 N LYS A 22 -8.803 -2.109 0.022 1.00 0.00 N ATOM 286 CA LYS A 22 -7.604 -1.495 -0.535 1.00 0.00 C ATOM 287 C LYS A 22 -7.796 0.008 -0.713 1.00 0.00 C ATOM 288 O LYS A 22 -6.837 0.777 -0.649 1.00 0.00 O ATOM 289 CB LYS A 22 -7.255 -2.138 -1.879 1.00 0.00 C ATOM 290 CG LYS A 22 -6.181 -1.390 -2.650 1.00 0.00 C ATOM 291 CD LYS A 22 -6.783 -0.347 -3.576 1.00 0.00 C ATOM 292 CE LYS A 22 -7.397 -0.987 -4.812 1.00 0.00 C ATOM 293 NZ LYS A 22 -8.832 -1.328 -4.605 1.00 0.00 N ATOM 0 H LYS A 22 -9.042 -3.013 -0.386 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.783 -1.659 0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.921 -3.161 -1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.156 -2.195 -2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.500 -0.906 -1.950 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.591 -2.097 -3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.546 0.219 -3.041 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.012 0.362 -3.877 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.304 -0.306 -5.658 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.842 -1.890 -5.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.950 -2.361 -4.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.146 -0.962 -3.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.403 -0.899 -5.361 1.00 0.00 H new ATOM 307 N ASN A 23 -9.040 0.420 -0.934 1.00 0.00 N ATOM 308 CA ASN A 23 -9.356 1.831 -1.120 1.00 0.00 C ATOM 309 C ASN A 23 -8.578 2.697 -0.134 1.00 0.00 C ATOM 310 O ASN A 23 -8.120 3.788 -0.477 1.00 0.00 O ATOM 311 CB ASN A 23 -10.858 2.066 -0.947 1.00 0.00 C ATOM 312 CG ASN A 23 -11.248 3.513 -1.178 1.00 0.00 C ATOM 313 OD1 ASN A 23 -10.818 4.136 -2.149 1.00 0.00 O ATOM 314 ND2 ASN A 23 -12.067 4.055 -0.284 1.00 0.00 N ATOM 0 H ASN A 23 -9.846 -0.203 -0.989 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.065 2.112 -2.132 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.405 1.430 -1.643 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.156 1.768 0.058 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.364 5.025 -0.387 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.399 3.501 0.506 1.00 0.00 H new ATOM 321 N CYS A 24 -8.432 2.204 1.091 1.00 0.00 N ATOM 322 CA CYS A 24 -7.709 2.933 2.127 1.00 0.00 C ATOM 323 C CYS A 24 -6.240 2.523 2.156 1.00 0.00 C ATOM 324 O CYS A 24 -5.362 3.340 2.436 1.00 0.00 O ATOM 325 CB CYS A 24 -8.348 2.684 3.494 1.00 0.00 C ATOM 326 SG CYS A 24 -8.101 1.009 4.130 1.00 0.00 S ATOM 0 H CYS A 24 -8.804 1.303 1.391 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.766 3.997 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.939 3.397 4.210 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.418 2.881 3.424 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.476 0.145 3.234 1.00 0.00 H new ATOM 332 N LEU A 25 -5.980 1.253 1.866 1.00 0.00 N ATOM 333 CA LEU A 25 -4.617 0.734 1.860 1.00 0.00 C ATOM 334 C LEU A 25 -3.636 1.785 1.350 1.00 0.00 C ATOM 335 O LEU A 25 -2.533 1.928 1.878 1.00 0.00 O ATOM 336 CB LEU A 25 -4.533 -0.522 0.991 1.00 0.00 C ATOM 337 CG LEU A 25 -3.126 -0.973 0.598 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.497 -1.794 1.713 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.164 -1.771 -0.698 1.00 0.00 C ATOM 0 H LEU A 25 -6.695 0.564 1.632 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.347 0.479 2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.020 -1.340 1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.105 -0.348 0.080 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.513 -0.086 0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.496 -2.106 1.415 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.434 -1.190 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.109 -2.675 1.906 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.154 -2.084 -0.962 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.793 -2.651 -0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.572 -1.150 -1.496 1.00 0.00 H new ATOM 351 N LYS A 26 -4.046 2.520 0.322 1.00 0.00 N ATOM 352 CA LYS A 26 -3.205 3.561 -0.258 1.00 0.00 C ATOM 353 C LYS A 26 -2.390 4.266 0.821 1.00 0.00 C ATOM 354 O LYS A 26 -1.185 4.465 0.671 1.00 0.00 O ATOM 355 CB LYS A 26 -4.066 4.579 -1.010 1.00 0.00 C ATOM 356 CG LYS A 26 -4.727 4.015 -2.255 1.00 0.00 C ATOM 357 CD LYS A 26 -3.741 3.895 -3.405 1.00 0.00 C ATOM 358 CE LYS A 26 -3.355 5.260 -3.953 1.00 0.00 C ATOM 359 NZ LYS A 26 -2.594 5.151 -5.229 1.00 0.00 N ATOM 0 H LYS A 26 -4.956 2.414 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.515 3.089 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.837 4.956 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.445 5.429 -1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.148 3.035 -2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.556 4.658 -2.551 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.847 3.372 -3.066 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.180 3.293 -4.201 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.255 5.853 -4.116 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.753 5.790 -3.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.350 6.103 -5.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.723 4.607 -5.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.178 4.668 -5.941 1.00 0.00 H new ATOM 373 N ARG A 27 -3.056 4.642 1.909 1.00 0.00 N ATOM 374 CA ARG A 27 -2.392 5.324 3.013 1.00 0.00 C ATOM 375 C ARG A 27 -1.145 4.563 3.452 1.00 0.00 C ATOM 376 O ARG A 27 -0.043 5.113 3.468 1.00 0.00 O ATOM 377 CB ARG A 27 -3.351 5.478 4.195 1.00 0.00 C ATOM 378 CG ARG A 27 -2.698 6.064 5.437 1.00 0.00 C ATOM 379 CD ARG A 27 -3.421 5.632 6.703 1.00 0.00 C ATOM 380 NE ARG A 27 -4.536 6.518 7.026 1.00 0.00 N ATOM 381 CZ ARG A 27 -4.398 7.663 7.685 1.00 0.00 C ATOM 382 NH1 ARG A 27 -3.198 8.058 8.089 1.00 0.00 N ATOM 383 NH2 ARG A 27 -5.460 8.415 7.941 1.00 0.00 N ATOM 0 H ARG A 27 -4.054 4.486 2.049 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.090 6.312 2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.183 6.116 3.896 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.770 4.503 4.441 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.656 5.747 5.486 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.697 7.152 5.370 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.791 4.614 6.580 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.717 5.617 7.535 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.472 6.242 6.729 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.379 7.482 7.894 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.094 8.938 8.595 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.384 8.114 7.632 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.352 9.294 8.447 1.00 0.00 H new ATOM 397 N HIS A 28 -1.326 3.296 3.808 1.00 0.00 N ATOM 398 CA HIS A 28 -0.215 2.459 4.247 1.00 0.00 C ATOM 399 C HIS A 28 1.028 2.717 3.400 1.00 0.00 C ATOM 400 O HIS A 28 2.129 2.874 3.927 1.00 0.00 O ATOM 401 CB HIS A 28 -0.600 0.981 4.171 1.00 0.00 C ATOM 402 CG HIS A 28 0.555 0.075 3.876 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.028 -0.858 4.775 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.333 -0.038 2.774 1.00 0.00 C ATOM 405 CE1 HIS A 28 2.048 -1.505 4.239 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.253 -1.027 3.025 1.00 0.00 N ATOM 0 H HIS A 28 -2.231 2.826 3.801 1.00 0.00 H new ATOM 0 HA HIS A 28 0.012 2.715 5.282 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.052 0.683 5.117 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.359 0.851 3.400 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.650 -1.023 5.708 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.247 0.541 1.867 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.617 -2.291 4.713 1.00 0.00 H new ATOM 414 N VAL A 29 0.843 2.759 2.084 1.00 0.00 N ATOM 415 CA VAL A 29 1.949 2.998 1.164 1.00 0.00 C ATOM 416 C VAL A 29 2.708 4.266 1.536 1.00 0.00 C ATOM 417 O VAL A 29 3.937 4.310 1.462 1.00 0.00 O ATOM 418 CB VAL A 29 1.454 3.117 -0.289 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.608 3.451 -1.221 1.00 0.00 C ATOM 420 CG2 VAL A 29 0.763 1.833 -0.723 1.00 0.00 C ATOM 0 H VAL A 29 -0.062 2.631 1.631 1.00 0.00 H new ATOM 0 HA VAL A 29 2.618 2.141 1.243 1.00 0.00 H new ATOM 0 HB VAL A 29 0.729 3.929 -0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.239 3.531 -2.243 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.055 4.399 -0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.359 2.663 -1.167 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.419 1.935 -1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.464 1.001 -0.655 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.091 1.642 -0.073 1.00 0.00 H new ATOM 430 N ILE A 30 1.970 5.296 1.936 1.00 0.00 N ATOM 431 CA ILE A 30 2.574 6.565 2.321 1.00 0.00 C ATOM 432 C ILE A 30 3.280 6.452 3.668 1.00 0.00 C ATOM 433 O ILE A 30 4.435 6.852 3.809 1.00 0.00 O ATOM 434 CB ILE A 30 1.523 7.689 2.398 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.815 7.848 1.051 1.00 0.00 C ATOM 436 CG2 ILE A 30 2.177 8.997 2.817 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.611 8.336 1.172 1.00 0.00 C ATOM 0 H ILE A 30 0.952 5.276 2.002 1.00 0.00 H new ATOM 0 HA ILE A 30 3.304 6.813 1.550 1.00 0.00 H new ATOM 0 HB ILE A 30 0.779 7.421 3.148 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.379 8.548 0.434 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.820 6.890 0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.422 9.782 2.867 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.639 8.875 3.797 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.939 9.273 2.088 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.050 8.425 0.179 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.190 7.626 1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.622 9.309 1.663 1.00 0.00 H new ATOM 449 N GLN A 31 2.578 5.902 4.653 1.00 0.00 N ATOM 450 CA GLN A 31 3.138 5.735 5.989 1.00 0.00 C ATOM 451 C GLN A 31 4.295 4.742 5.973 1.00 0.00 C ATOM 452 O GLN A 31 5.453 5.117 6.162 1.00 0.00 O ATOM 453 CB GLN A 31 2.058 5.262 6.963 1.00 0.00 C ATOM 454 CG GLN A 31 1.328 6.399 7.660 1.00 0.00 C ATOM 455 CD GLN A 31 0.839 7.459 6.693 1.00 0.00 C ATOM 456 OE1 GLN A 31 -0.137 7.253 5.970 1.00 0.00 O ATOM 457 NE2 GLN A 31 1.515 8.601 6.674 1.00 0.00 N ATOM 0 H GLN A 31 1.621 5.565 4.551 1.00 0.00 H new ATOM 0 HA GLN A 31 3.517 6.702 6.320 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.333 4.654 6.422 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.515 4.619 7.715 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.478 5.996 8.211 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.993 6.859 8.391 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.318 8.729 7.290 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.232 9.351 6.043 1.00 0.00 H new ATOM 466 N LYS A 32 3.976 3.472 5.747 1.00 0.00 N ATOM 467 CA LYS A 32 4.988 2.423 5.706 1.00 0.00 C ATOM 468 C LYS A 32 6.131 2.808 4.772 1.00 0.00 C ATOM 469 O LYS A 32 7.300 2.560 5.071 1.00 0.00 O ATOM 470 CB LYS A 32 4.364 1.102 5.249 1.00 0.00 C ATOM 471 CG LYS A 32 3.832 0.255 6.392 1.00 0.00 C ATOM 472 CD LYS A 32 4.893 -0.693 6.925 1.00 0.00 C ATOM 473 CE LYS A 32 4.562 -1.164 8.333 1.00 0.00 C ATOM 474 NZ LYS A 32 3.357 -2.039 8.356 1.00 0.00 N ATOM 0 H LYS A 32 3.023 3.144 5.589 1.00 0.00 H new ATOM 0 HA LYS A 32 5.390 2.299 6.712 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.550 1.315 4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.110 0.528 4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.486 0.904 7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.970 -0.318 6.051 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.979 -1.554 6.263 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.862 -0.194 6.925 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.413 -1.707 8.744 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.395 -0.299 8.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.164 -2.339 9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.539 -1.513 7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.525 -2.877 7.763 1.00 0.00 H new ATOM 488 N HIS A 33 5.787 3.415 3.641 1.00 0.00 N ATOM 489 CA HIS A 33 6.786 3.836 2.665 1.00 0.00 C ATOM 490 C HIS A 33 6.628 5.316 2.330 1.00 0.00 C ATOM 491 O HIS A 33 5.910 5.678 1.398 1.00 0.00 O ATOM 492 CB HIS A 33 6.670 2.997 1.392 1.00 0.00 C ATOM 493 CG HIS A 33 6.449 1.539 1.653 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.480 0.643 1.836 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.306 0.823 1.764 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.982 -0.563 2.046 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.664 -0.480 2.008 1.00 0.00 N ATOM 0 H HIS A 33 4.825 3.626 3.378 1.00 0.00 H new ATOM 0 HA HIS A 33 7.773 3.684 3.102 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.846 3.379 0.789 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.579 3.118 0.803 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.473 0.875 1.813 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.300 1.205 1.677 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.554 -1.462 2.219 1.00 0.00 H new