USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=12 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 12 CYS SG : rot 22:sc= 0.472 USER MOD Set 1.2: A 15 CYS SG : rot -32:sc= -0.428 USER MOD Set 1.3: A 28 HIS :FLIP no HD1:sc= -3.81! C(o=-6.4!,f=-5.6!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.82 K(o=-5.6,f=-7.6!) 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 USER MOD Single : A 14 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.13) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.196 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -145:sc= 0 (180deg=-1.19) USER MOD Single : A 31 GLN : amide:sc= -1.12 X(o=-1.1,f=-1.1) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N TYR A 10 -5.902 -6.235 -2.038 1.00 0.00 N ATOM 103 CA TYR A 10 -4.800 -5.721 -2.843 1.00 0.00 C ATOM 104 C TYR A 10 -3.479 -5.822 -2.086 1.00 0.00 C ATOM 105 O TYR A 10 -3.417 -5.553 -0.886 1.00 0.00 O ATOM 106 CB TYR A 10 -5.065 -4.267 -3.238 1.00 0.00 C ATOM 107 CG TYR A 10 -6.038 -4.119 -4.385 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.370 -4.490 -4.244 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.627 -3.609 -5.610 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.264 -4.357 -5.289 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.514 -3.471 -6.660 1.00 0.00 C ATOM 112 CZ TYR A 10 -7.831 -3.847 -6.495 1.00 0.00 C ATOM 113 OH TYR A 10 -8.717 -3.712 -7.539 1.00 0.00 O ATOM 0 HA TYR A 10 -4.728 -6.328 -3.745 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.452 -3.729 -2.373 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.121 -3.795 -3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.712 -4.889 -3.301 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.596 -3.315 -5.744 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.296 -4.651 -5.162 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.178 -3.071 -7.605 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.252 -3.337 -8.316 1.00 0.00 H new ATOM 123 N TYR A 11 -2.426 -6.210 -2.796 1.00 0.00 N ATOM 124 CA TYR A 11 -1.106 -6.349 -2.193 1.00 0.00 C ATOM 125 C TYR A 11 -0.287 -5.075 -2.376 1.00 0.00 C ATOM 126 O TYR A 11 -0.433 -4.367 -3.373 1.00 0.00 O ATOM 127 CB TYR A 11 -0.365 -7.538 -2.805 1.00 0.00 C ATOM 128 CG TYR A 11 -1.085 -8.856 -2.629 1.00 0.00 C ATOM 129 CD1 TYR A 11 -2.310 -9.088 -3.243 1.00 0.00 C ATOM 130 CD2 TYR A 11 -0.541 -9.869 -1.849 1.00 0.00 C ATOM 131 CE1 TYR A 11 -2.972 -10.291 -3.084 1.00 0.00 C ATOM 132 CE2 TYR A 11 -1.195 -11.075 -1.686 1.00 0.00 C ATOM 133 CZ TYR A 11 -2.410 -11.281 -2.306 1.00 0.00 C ATOM 134 OH TYR A 11 -3.065 -12.480 -2.145 1.00 0.00 O ATOM 0 H TYR A 11 -2.461 -6.434 -3.790 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.239 -6.524 -1.125 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.216 -7.354 -3.869 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.624 -7.611 -2.353 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.752 -8.315 -3.855 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.410 -9.711 -1.362 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.924 -10.455 -3.567 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.758 -11.852 -1.077 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.534 -13.068 -1.569 1.00 0.00 H new ATOM 144 N CYS A 12 0.576 -4.790 -1.407 1.00 0.00 N ATOM 145 CA CYS A 12 1.421 -3.603 -1.459 1.00 0.00 C ATOM 146 C CYS A 12 2.483 -3.738 -2.546 1.00 0.00 C ATOM 147 O CYS A 12 2.939 -4.841 -2.850 1.00 0.00 O ATOM 148 CB CYS A 12 2.090 -3.367 -0.104 1.00 0.00 C ATOM 149 SG CYS A 12 3.217 -1.936 -0.069 1.00 0.00 S ATOM 0 H CYS A 12 0.709 -5.365 -0.575 1.00 0.00 H new ATOM 0 HA CYS A 12 0.788 -2.748 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.317 -3.225 0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.647 -4.261 0.175 1.00 0.00 H new ATOM 0 HG CYS A 12 2.908 -1.117 -1.030 1.00 0.00 H new ATOM 154 N SER A 13 2.873 -2.609 -3.129 1.00 0.00 N ATOM 155 CA SER A 13 3.879 -2.601 -4.184 1.00 0.00 C ATOM 156 C SER A 13 5.275 -2.815 -3.606 1.00 0.00 C ATOM 157 O SER A 13 6.042 -3.640 -4.100 1.00 0.00 O ATOM 158 CB SER A 13 3.830 -1.280 -4.954 1.00 0.00 C ATOM 159 OG SER A 13 2.733 -1.252 -5.851 1.00 0.00 O ATOM 0 H SER A 13 2.507 -1.688 -2.888 1.00 0.00 H new ATOM 0 HA SER A 13 3.659 -3.421 -4.868 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.751 -0.449 -4.253 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.759 -1.143 -5.507 1.00 0.00 H new ATOM 0 HG SER A 13 2.723 -0.397 -6.329 1.00 0.00 H new ATOM 165 N GLN A 14 5.595 -2.064 -2.557 1.00 0.00 N ATOM 166 CA GLN A 14 6.898 -2.171 -1.912 1.00 0.00 C ATOM 167 C GLN A 14 7.051 -3.517 -1.212 1.00 0.00 C ATOM 168 O GLN A 14 7.931 -4.309 -1.551 1.00 0.00 O ATOM 169 CB GLN A 14 7.087 -1.034 -0.905 1.00 0.00 C ATOM 170 CG GLN A 14 8.540 -0.634 -0.705 1.00 0.00 C ATOM 171 CD GLN A 14 9.133 0.042 -1.926 1.00 0.00 C ATOM 172 OE1 GLN A 14 10.079 -0.462 -2.530 1.00 0.00 O ATOM 173 NE2 GLN A 14 8.577 1.190 -2.296 1.00 0.00 N ATOM 0 H GLN A 14 4.971 -1.376 -2.136 1.00 0.00 H new ATOM 0 HA GLN A 14 7.664 -2.095 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.522 -0.164 -1.241 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.666 -1.336 0.054 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.613 0.039 0.149 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.127 -1.520 -0.464 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.794 1.572 -1.766 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.933 1.690 -3.111 1.00 0.00 H new ATOM 182 N CYS A 15 6.189 -3.770 -0.233 1.00 0.00 N ATOM 183 CA CYS A 15 6.227 -5.020 0.517 1.00 0.00 C ATOM 184 C CYS A 15 5.080 -5.937 0.103 1.00 0.00 C ATOM 185 O CYS A 15 4.232 -5.563 -0.707 1.00 0.00 O ATOM 186 CB CYS A 15 6.155 -4.740 2.019 1.00 0.00 C ATOM 187 SG CYS A 15 4.573 -4.023 2.567 1.00 0.00 S ATOM 0 H CYS A 15 5.455 -3.125 0.060 1.00 0.00 H new ATOM 0 HA CYS A 15 7.169 -5.521 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.326 -5.671 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.963 -4.060 2.290 1.00 0.00 H new ATOM 0 HG CYS A 15 4.086 -3.273 1.623 1.00 0.00 H new ATOM 192 N HIS A 16 5.060 -7.141 0.667 1.00 0.00 N ATOM 193 CA HIS A 16 4.017 -8.113 0.358 1.00 0.00 C ATOM 194 C HIS A 16 2.889 -8.043 1.383 1.00 0.00 C ATOM 195 O HIS A 16 2.426 -9.069 1.881 1.00 0.00 O ATOM 196 CB HIS A 16 4.601 -9.525 0.320 1.00 0.00 C ATOM 197 CG HIS A 16 5.853 -9.634 -0.495 1.00 0.00 C ATOM 198 ND1 HIS A 16 7.114 -9.467 0.037 1.00 0.00 N ATOM 199 CD2 HIS A 16 6.033 -9.896 -1.810 1.00 0.00 C ATOM 200 CE1 HIS A 16 8.016 -9.620 -0.916 1.00 0.00 C ATOM 201 NE2 HIS A 16 7.386 -9.882 -2.047 1.00 0.00 N ATOM 0 H HIS A 16 5.754 -7.467 1.340 1.00 0.00 H new ATOM 0 HA HIS A 16 3.608 -7.871 -0.623 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.811 -9.850 1.339 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.854 -10.208 -0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.257 -10.082 -2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 16 9.086 -9.544 -0.792 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.832 -10.047 -2.950 1.00 0.00 H new ATOM 209 N TYR A 17 2.453 -6.827 1.694 1.00 0.00 N ATOM 210 CA TYR A 17 1.382 -6.624 2.662 1.00 0.00 C ATOM 211 C TYR A 17 0.061 -6.327 1.959 1.00 0.00 C ATOM 212 O TYR A 17 -0.126 -5.250 1.393 1.00 0.00 O ATOM 213 CB TYR A 17 1.735 -5.479 3.612 1.00 0.00 C ATOM 214 CG TYR A 17 0.587 -5.049 4.497 1.00 0.00 C ATOM 215 CD1 TYR A 17 0.383 -5.638 5.739 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.295 -4.056 4.090 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.665 -5.249 6.550 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.346 -3.660 4.895 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.527 -4.259 6.124 1.00 0.00 C ATOM 220 OH TYR A 17 -2.572 -3.869 6.929 1.00 0.00 O ATOM 0 H TYR A 17 2.825 -5.967 1.290 1.00 0.00 H new ATOM 0 HA TYR A 17 1.268 -7.543 3.237 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.572 -5.784 4.240 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.071 -4.623 3.027 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.055 -6.413 6.076 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.157 -3.585 3.128 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.809 -5.717 7.513 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.022 -2.886 4.564 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.083 -3.162 6.482 1.00 0.00 H new ATOM 230 N SER A 18 -0.853 -7.291 1.999 1.00 0.00 N ATOM 231 CA SER A 18 -2.156 -7.136 1.363 1.00 0.00 C ATOM 232 C SER A 18 -3.263 -7.044 2.409 1.00 0.00 C ATOM 233 O SER A 18 -3.295 -7.819 3.366 1.00 0.00 O ATOM 234 CB SER A 18 -2.429 -8.307 0.418 1.00 0.00 C ATOM 235 OG SER A 18 -2.820 -9.463 1.137 1.00 0.00 O ATOM 0 H SER A 18 -0.715 -8.188 2.465 1.00 0.00 H new ATOM 0 HA SER A 18 -2.144 -6.210 0.788 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.212 -8.033 -0.289 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.534 -8.523 -0.166 1.00 0.00 H new ATOM 0 HG SER A 18 -2.990 -10.196 0.510 1.00 0.00 H new ATOM 241 N SER A 19 -4.170 -6.091 2.220 1.00 0.00 N ATOM 242 CA SER A 19 -5.277 -5.894 3.148 1.00 0.00 C ATOM 243 C SER A 19 -6.555 -5.526 2.400 1.00 0.00 C ATOM 244 O SER A 19 -6.513 -4.837 1.380 1.00 0.00 O ATOM 245 CB SER A 19 -4.933 -4.800 4.161 1.00 0.00 C ATOM 246 OG SER A 19 -6.059 -4.467 4.954 1.00 0.00 O ATOM 0 H SER A 19 -4.160 -5.443 1.432 1.00 0.00 H new ATOM 0 HA SER A 19 -5.444 -6.831 3.679 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.119 -5.137 4.803 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.578 -3.913 3.636 1.00 0.00 H new ATOM 0 HG SER A 19 -5.813 -3.767 5.594 1.00 0.00 H new ATOM 252 N ILE A 20 -7.689 -5.990 2.914 1.00 0.00 N ATOM 253 CA ILE A 20 -8.979 -5.710 2.295 1.00 0.00 C ATOM 254 C ILE A 20 -9.256 -4.211 2.259 1.00 0.00 C ATOM 255 O ILE A 20 -8.777 -3.458 3.107 1.00 0.00 O ATOM 256 CB ILE A 20 -10.126 -6.415 3.042 1.00 0.00 C ATOM 257 CG1 ILE A 20 -11.396 -6.415 2.188 1.00 0.00 C ATOM 258 CG2 ILE A 20 -10.382 -5.739 4.380 1.00 0.00 C ATOM 259 CD1 ILE A 20 -11.351 -7.397 1.038 1.00 0.00 C ATOM 0 H ILE A 20 -7.741 -6.561 3.757 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.931 -6.093 1.276 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.836 -7.449 3.229 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -12.251 -6.650 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.558 -5.412 1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.196 -6.249 4.896 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.480 -5.786 4.990 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.654 -4.697 4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -12.284 -7.343 0.476 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.517 -7.150 0.381 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.220 -8.407 1.427 1.00 0.00 H new ATOM 271 N THR A 21 -10.037 -3.783 1.271 1.00 0.00 N ATOM 272 CA THR A 21 -10.380 -2.375 1.123 1.00 0.00 C ATOM 273 C THR A 21 -9.185 -1.566 0.630 1.00 0.00 C ATOM 274 O THR A 21 -8.800 -0.571 1.243 1.00 0.00 O ATOM 275 CB THR A 21 -10.877 -1.775 2.452 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.687 -2.729 3.147 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.677 -0.505 2.207 1.00 0.00 C ATOM 0 H THR A 21 -10.444 -4.393 0.562 1.00 0.00 H new ATOM 0 HA THR A 21 -11.181 -2.321 0.386 1.00 0.00 H new ATOM 0 HB THR A 21 -10.008 -1.525 3.060 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.998 -2.341 3.992 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.017 -0.100 3.160 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.048 0.230 1.704 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.540 -0.733 1.581 1.00 0.00 H new ATOM 285 N LYS A 22 -8.602 -2.000 -0.483 1.00 0.00 N ATOM 286 CA LYS A 22 -7.452 -1.316 -1.061 1.00 0.00 C ATOM 287 C LYS A 22 -7.612 0.197 -0.962 1.00 0.00 C ATOM 288 O LYS A 22 -6.634 0.925 -0.793 1.00 0.00 O ATOM 289 CB LYS A 22 -7.272 -1.726 -2.524 1.00 0.00 C ATOM 290 CG LYS A 22 -8.343 -1.172 -3.447 1.00 0.00 C ATOM 291 CD LYS A 22 -7.955 0.190 -3.999 1.00 0.00 C ATOM 292 CE LYS A 22 -8.856 0.601 -5.153 1.00 0.00 C ATOM 293 NZ LYS A 22 -10.083 1.298 -4.678 1.00 0.00 N ATOM 0 H LYS A 22 -8.908 -2.823 -1.002 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.566 -1.607 -0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.295 -1.387 -2.870 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.274 -2.814 -2.591 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.508 -1.866 -4.271 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.285 -1.091 -2.905 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.015 0.936 -3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.919 0.165 -4.336 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.305 1.255 -5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.139 -0.282 -5.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.671 1.562 -5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.622 0.665 -4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.814 2.155 -4.154 1.00 0.00 H new ATOM 307 N ASN A 23 -8.852 0.665 -1.066 1.00 0.00 N ATOM 308 CA ASN A 23 -9.140 2.092 -0.987 1.00 0.00 C ATOM 309 C ASN A 23 -8.335 2.748 0.131 1.00 0.00 C ATOM 310 O ASN A 23 -7.719 3.796 -0.067 1.00 0.00 O ATOM 311 CB ASN A 23 -10.635 2.320 -0.755 1.00 0.00 C ATOM 312 CG ASN A 23 -11.116 3.636 -1.335 1.00 0.00 C ATOM 313 OD1 ASN A 23 -10.493 4.679 -1.136 1.00 0.00 O ATOM 314 ND2 ASN A 23 -12.230 3.593 -2.056 1.00 0.00 N ATOM 0 H ASN A 23 -9.673 0.076 -1.205 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.852 2.548 -1.934 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.198 1.501 -1.203 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.841 2.301 0.315 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.602 4.447 -2.471 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.714 2.706 -2.195 1.00 0.00 H new ATOM 321 N CYS A 24 -8.344 2.125 1.303 1.00 0.00 N ATOM 322 CA CYS A 24 -7.615 2.648 2.453 1.00 0.00 C ATOM 323 C CYS A 24 -6.136 2.285 2.370 1.00 0.00 C ATOM 324 O CYS A 24 -5.268 3.088 2.718 1.00 0.00 O ATOM 325 CB CYS A 24 -8.213 2.106 3.752 1.00 0.00 C ATOM 326 SG CYS A 24 -7.710 3.014 5.232 1.00 0.00 S ATOM 0 H CYS A 24 -8.848 1.257 1.483 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.705 3.734 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.300 2.130 3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.924 1.061 3.864 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.269 2.482 6.278 1.00 0.00 H new ATOM 332 N LEU A 25 -5.855 1.072 1.908 1.00 0.00 N ATOM 333 CA LEU A 25 -4.480 0.602 1.780 1.00 0.00 C ATOM 334 C LEU A 25 -3.572 1.709 1.254 1.00 0.00 C ATOM 335 O LEU A 25 -2.462 1.904 1.749 1.00 0.00 O ATOM 336 CB LEU A 25 -4.419 -0.609 0.847 1.00 0.00 C ATOM 337 CG LEU A 25 -3.030 -0.992 0.334 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.188 -1.577 1.458 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.141 -1.978 -0.820 1.00 0.00 C ATOM 0 H LEU A 25 -6.561 0.396 1.616 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.129 0.309 2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.840 -1.467 1.370 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.060 -0.413 -0.012 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.537 -0.091 -0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.203 -1.844 1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.080 -0.840 2.253 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.677 -2.468 1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.143 -2.239 -1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.654 -2.878 -0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.706 -1.523 -1.634 1.00 0.00 H new ATOM 351 N LYS A 26 -4.052 2.433 0.249 1.00 0.00 N ATOM 352 CA LYS A 26 -3.287 3.524 -0.343 1.00 0.00 C ATOM 353 C LYS A 26 -2.483 4.265 0.721 1.00 0.00 C ATOM 354 O LYS A 26 -1.326 4.623 0.501 1.00 0.00 O ATOM 355 CB LYS A 26 -4.222 4.499 -1.062 1.00 0.00 C ATOM 356 CG LYS A 26 -5.175 5.226 -0.130 1.00 0.00 C ATOM 357 CD LYS A 26 -4.570 6.520 0.389 1.00 0.00 C ATOM 358 CE LYS A 26 -4.842 7.681 -0.554 1.00 0.00 C ATOM 359 NZ LYS A 26 -3.855 8.782 -0.378 1.00 0.00 N ATOM 0 H LYS A 26 -4.968 2.284 -0.173 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.592 3.097 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.623 5.233 -1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.801 3.952 -1.806 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.105 5.443 -0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.428 4.579 0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.981 6.746 1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.494 6.396 0.513 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.811 7.327 -1.584 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.848 8.063 -0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.326 9.697 -0.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.462 8.745 0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.086 8.673 -1.070 1.00 0.00 H new ATOM 373 N ARG A 27 -3.103 4.489 1.875 1.00 0.00 N ATOM 374 CA ARG A 27 -2.445 5.187 2.973 1.00 0.00 C ATOM 375 C ARG A 27 -1.189 4.442 3.415 1.00 0.00 C ATOM 376 O ARG A 27 -0.094 5.004 3.430 1.00 0.00 O ATOM 377 CB ARG A 27 -3.403 5.340 4.155 1.00 0.00 C ATOM 378 CG ARG A 27 -2.805 6.096 5.330 1.00 0.00 C ATOM 379 CD ARG A 27 -3.827 6.305 6.437 1.00 0.00 C ATOM 380 NE ARG A 27 -4.809 7.328 6.088 1.00 0.00 N ATOM 381 CZ ARG A 27 -5.546 7.975 6.984 1.00 0.00 C ATOM 382 NH1 ARG A 27 -5.413 7.707 8.275 1.00 0.00 N ATOM 383 NH2 ARG A 27 -6.419 8.893 6.588 1.00 0.00 N ATOM 0 H ARG A 27 -4.060 4.197 2.074 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.154 6.176 2.620 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.301 5.859 3.819 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.713 4.350 4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.950 5.544 5.722 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.432 7.062 4.990 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.339 5.365 6.640 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.314 6.593 7.355 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.936 7.558 5.102 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.743 7.002 8.583 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.980 8.206 8.960 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.524 9.102 5.595 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.985 9.389 7.276 1.00 0.00 H new ATOM 397 N HIS A 28 -1.356 3.173 3.776 1.00 0.00 N ATOM 398 CA HIS A 28 -0.236 2.351 4.219 1.00 0.00 C ATOM 399 C HIS A 28 1.032 2.697 3.444 1.00 0.00 C ATOM 400 O HIS A 28 2.037 3.105 4.027 1.00 0.00 O ATOM 401 CB HIS A 28 -0.564 0.868 4.045 1.00 0.00 C ATOM 402 CG HIS A 28 0.645 0.004 3.863 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.458 -0.168 2.795 1.00 0.00 N flip ATOM 404 CD2 HIS A 28 1.141 -0.816 4.855 1.00 0.00 C flip ATOM 405 CE1 HIS A 28 2.421 -1.077 3.157 1.00 0.00 C flip ATOM 406 NE2 HIS A 28 2.208 -1.452 4.405 1.00 0.00 N flip ATOM 0 H HIS A 28 -2.256 2.692 3.770 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.063 2.556 5.275 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.119 0.523 4.917 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.219 0.748 3.182 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.722 -0.922 5.845 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.222 -1.428 2.524 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.771 -2.119 4.932 1.00 0.00 H new ATOM 414 N VAL A 29 0.978 2.531 2.126 1.00 0.00 N ATOM 415 CA VAL A 29 2.122 2.826 1.271 1.00 0.00 C ATOM 416 C VAL A 29 2.762 4.157 1.649 1.00 0.00 C ATOM 417 O VAL A 29 3.978 4.244 1.827 1.00 0.00 O ATOM 418 CB VAL A 29 1.717 2.868 -0.214 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.913 3.220 -1.085 1.00 0.00 C ATOM 420 CG2 VAL A 29 1.111 1.539 -0.638 1.00 0.00 C ATOM 0 H VAL A 29 0.155 2.194 1.627 1.00 0.00 H new ATOM 0 HA VAL A 29 2.844 2.023 1.421 1.00 0.00 H new ATOM 0 HB VAL A 29 0.963 3.644 -0.345 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.607 3.245 -2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.298 4.198 -0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.693 2.470 -0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.830 1.586 -1.690 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.841 0.743 -0.493 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.226 1.334 -0.035 1.00 0.00 H new ATOM 430 N ILE A 30 1.937 5.191 1.771 1.00 0.00 N ATOM 431 CA ILE A 30 2.423 6.517 2.131 1.00 0.00 C ATOM 432 C ILE A 30 3.027 6.521 3.531 1.00 0.00 C ATOM 433 O ILE A 30 4.064 7.139 3.767 1.00 0.00 O ATOM 434 CB ILE A 30 1.296 7.566 2.067 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.667 7.586 0.673 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.832 8.942 2.432 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.791 7.991 0.674 1.00 0.00 C ATOM 0 H ILE A 30 0.929 5.136 1.626 1.00 0.00 H new ATOM 0 HA ILE A 30 3.193 6.778 1.405 1.00 0.00 H new ATOM 0 HB ILE A 30 0.526 7.295 2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.227 8.275 0.040 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.761 6.596 0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.024 9.672 2.382 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.238 8.918 3.443 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.619 9.223 1.732 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.171 7.983 -0.347 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.363 7.288 1.280 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.890 8.993 1.090 1.00 0.00 H new ATOM 449 N GLN A 31 2.371 5.825 4.454 1.00 0.00 N ATOM 450 CA GLN A 31 2.845 5.747 5.831 1.00 0.00 C ATOM 451 C GLN A 31 4.086 4.866 5.931 1.00 0.00 C ATOM 452 O GLN A 31 5.189 5.354 6.175 1.00 0.00 O ATOM 453 CB GLN A 31 1.744 5.203 6.742 1.00 0.00 C ATOM 454 CG GLN A 31 1.930 5.565 8.206 1.00 0.00 C ATOM 455 CD GLN A 31 3.155 4.914 8.817 1.00 0.00 C ATOM 456 OE1 GLN A 31 3.300 3.691 8.791 1.00 0.00 O ATOM 457 NE2 GLN A 31 4.045 5.728 9.371 1.00 0.00 N ATOM 0 H GLN A 31 1.511 5.308 4.274 1.00 0.00 H new ATOM 0 HA GLN A 31 3.110 6.754 6.155 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.781 5.585 6.402 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.709 4.118 6.647 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.013 6.648 8.301 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.045 5.263 8.766 1.00 0.00 H new ATOM 0 HE21 GLN A 31 3.885 6.735 9.370 1.00 0.00 H new ATOM 0 HE22 GLN A 31 4.889 5.346 9.798 1.00 0.00 H new ATOM 466 N LYS A 32 3.898 3.565 5.740 1.00 0.00 N ATOM 467 CA LYS A 32 5.001 2.614 5.808 1.00 0.00 C ATOM 468 C LYS A 32 6.100 2.984 4.816 1.00 0.00 C ATOM 469 O LYS A 32 7.288 2.872 5.120 1.00 0.00 O ATOM 470 CB LYS A 32 4.498 1.197 5.522 1.00 0.00 C ATOM 471 CG LYS A 32 3.637 0.622 6.633 1.00 0.00 C ATOM 472 CD LYS A 32 4.484 0.024 7.744 1.00 0.00 C ATOM 473 CE LYS A 32 3.673 -0.923 8.615 1.00 0.00 C ATOM 474 NZ LYS A 32 4.539 -1.696 9.548 1.00 0.00 N ATOM 0 H LYS A 32 2.991 3.145 5.537 1.00 0.00 H new ATOM 0 HA LYS A 32 5.417 2.649 6.815 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.924 1.204 4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.354 0.542 5.361 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.999 1.405 7.042 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.978 -0.144 6.224 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.329 -0.512 7.311 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.896 0.824 8.360 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.941 -0.353 9.187 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.116 -1.613 7.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.949 -2.330 10.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.222 -2.259 9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.052 -1.039 10.170 1.00 0.00 H new ATOM 488 N HIS A 33 5.695 3.426 3.630 1.00 0.00 N ATOM 489 CA HIS A 33 6.646 3.815 2.594 1.00 0.00 C ATOM 490 C HIS A 33 6.434 5.268 2.180 1.00 0.00 C ATOM 491 O HIS A 33 5.889 5.546 1.111 1.00 0.00 O ATOM 492 CB HIS A 33 6.509 2.900 1.377 1.00 0.00 C ATOM 493 CG HIS A 33 6.357 1.453 1.730 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.329 0.733 2.392 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.337 0.591 1.510 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.914 -0.509 2.563 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.708 -0.622 2.037 1.00 0.00 N ATOM 0 H HIS A 33 4.716 3.524 3.362 1.00 0.00 H new ATOM 0 HA HIS A 33 7.652 3.715 3.002 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.646 3.215 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.386 3.020 0.742 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.405 0.815 1.013 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.467 -1.298 3.050 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.144 -1.472 2.024 1.00 0.00 H new