USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 196 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 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 27 GLN : amide:sc= 0.208 K(o=0.21,f=-2.8!) USER MOD Set 2.1: A 15 CYS SG : rot 100:sc= -1.39 USER MOD Set 2.2: A 18 CYS SG : rot -55:sc= -0.814 USER MOD Set 2.3: A 20 LYS NZ :NH3+ -152:sc= 0.212 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -3.22! K(o=-6.3!,f=-7) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -1.06 K(o=-6.3,f=-7) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.9! F(o=-1.7,f=-0.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc=-1.88e-05 F(o=-0.7,f=-1.9e-05) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -142:sc= -0.509 (180deg=-1.98) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -73:sc= 0.716 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.295 -1.470 -1.716 1.00 0.00 N ATOM 103 CA ASN A 11 10.185 -1.075 -0.857 1.00 0.00 C ATOM 104 C ASN A 11 10.190 -1.877 0.441 1.00 0.00 C ATOM 105 O ASN A 11 9.479 -2.871 0.588 1.00 0.00 O ATOM 106 CB ASN A 11 8.854 -1.271 -1.586 1.00 0.00 C ATOM 107 CG ASN A 11 8.860 -2.495 -2.481 1.00 0.00 C ATOM 108 OD1 ASN A 11 9.029 -2.277 -3.780 1.00 0.00 O flip ATOM 109 ND2 ASN A 11 8.714 -3.623 -2.010 1.00 0.00 N flip ATOM 0 HA ASN A 11 10.305 -0.020 -0.612 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.052 -1.364 -0.854 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.638 -0.387 -2.186 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.587 -3.744 -1.005 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.720 -4.437 -2.625 1.00 0.00 H new ATOM 116 N PRO A 12 11.009 -1.435 1.406 1.00 0.00 N ATOM 117 CA PRO A 12 11.126 -2.095 2.710 1.00 0.00 C ATOM 118 C PRO A 12 9.872 -1.924 3.561 1.00 0.00 C ATOM 119 O PRO A 12 9.764 -2.496 4.646 1.00 0.00 O ATOM 120 CB PRO A 12 12.315 -1.386 3.362 1.00 0.00 C ATOM 121 CG PRO A 12 12.361 -0.047 2.711 1.00 0.00 C ATOM 122 CD PRO A 12 11.885 -0.256 1.300 1.00 0.00 C ATOM 0 HA PRO A 12 11.257 -3.172 2.611 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.181 -1.298 4.440 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.242 -1.937 3.200 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.724 0.664 3.236 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.372 0.359 2.726 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.345 0.613 0.925 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.716 -0.433 0.618 1.00 0.00 H new ATOM 130 N TYR A 13 8.927 -1.135 3.061 1.00 0.00 N ATOM 131 CA TYR A 13 7.681 -0.887 3.777 1.00 0.00 C ATOM 132 C TYR A 13 6.476 -1.241 2.911 1.00 0.00 C ATOM 133 O TYR A 13 6.127 -0.508 1.986 1.00 0.00 O ATOM 134 CB TYR A 13 7.600 0.577 4.210 1.00 0.00 C ATOM 135 CG TYR A 13 8.838 1.066 4.928 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.028 0.808 6.280 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.817 1.787 4.256 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.157 1.253 6.941 1.00 0.00 C ATOM 139 CE2 TYR A 13 10.949 2.235 4.908 1.00 0.00 C ATOM 140 CZ TYR A 13 11.114 1.965 6.250 1.00 0.00 C ATOM 141 OH TYR A 13 12.241 2.411 6.904 1.00 0.00 O ATOM 0 H TYR A 13 9.000 -0.657 2.163 1.00 0.00 H new ATOM 0 HA TYR A 13 7.668 -1.522 4.663 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.431 1.198 3.331 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.737 0.707 4.863 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.280 0.250 6.824 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.691 2.001 3.205 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.289 1.044 7.992 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.701 2.794 4.370 1.00 0.00 H new ATOM 0 HH TYR A 13 12.815 2.894 6.274 1.00 0.00 H new ATOM 151 N GLU A 14 5.845 -2.369 3.220 1.00 0.00 N ATOM 152 CA GLU A 14 4.678 -2.821 2.470 1.00 0.00 C ATOM 153 C GLU A 14 3.447 -2.891 3.369 1.00 0.00 C ATOM 154 O GLU A 14 3.543 -3.237 4.547 1.00 0.00 O ATOM 155 CB GLU A 14 4.946 -4.191 1.845 1.00 0.00 C ATOM 156 CG GLU A 14 5.548 -4.118 0.452 1.00 0.00 C ATOM 157 CD GLU A 14 6.443 -5.301 0.140 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.135 -6.418 0.606 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.453 -5.110 -0.570 1.00 0.00 O ATOM 0 H GLU A 14 6.121 -2.986 3.983 1.00 0.00 H new ATOM 0 HA GLU A 14 4.486 -2.099 1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.619 -4.751 2.494 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.011 -4.749 1.799 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.746 -4.070 -0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.123 -3.197 0.357 1.00 0.00 H new ATOM 166 N CYS A 15 2.291 -2.560 2.805 1.00 0.00 N ATOM 167 CA CYS A 15 1.040 -2.583 3.554 1.00 0.00 C ATOM 168 C CYS A 15 0.495 -4.005 3.658 1.00 0.00 C ATOM 169 O CYS A 15 0.017 -4.572 2.675 1.00 0.00 O ATOM 170 CB CYS A 15 0.004 -1.677 2.886 1.00 0.00 C ATOM 171 SG CYS A 15 -1.474 -1.360 3.904 1.00 0.00 S ATOM 0 H CYS A 15 2.194 -2.272 1.831 1.00 0.00 H new ATOM 0 HA CYS A 15 1.241 -2.214 4.560 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.474 -0.725 2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.307 -2.131 1.945 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.368 -0.195 4.472 1.00 0.00 H new ATOM 176 N HIS A 16 0.571 -4.575 4.857 1.00 0.00 N ATOM 177 CA HIS A 16 0.085 -5.931 5.090 1.00 0.00 C ATOM 178 C HIS A 16 -1.437 -5.987 4.993 1.00 0.00 C ATOM 179 O HIS A 16 -2.030 -7.064 5.027 1.00 0.00 O ATOM 180 CB HIS A 16 0.538 -6.428 6.463 1.00 0.00 C ATOM 181 CG HIS A 16 -0.088 -5.688 7.605 1.00 0.00 C ATOM 182 ND1 HIS A 16 -0.368 -4.373 7.760 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 -0.502 -6.306 8.766 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -0.941 -4.222 8.999 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 -1.011 -5.403 9.585 1.00 0.00 N flip ATOM 0 H HIS A 16 0.964 -4.120 5.681 1.00 0.00 H new ATOM 0 HA HIS A 16 0.505 -6.578 4.320 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.300 -7.488 6.553 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.622 -6.338 6.533 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.423 -7.363 8.973 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.279 -3.289 9.425 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.393 -5.587 10.513 1.00 0.00 H new ATOM 193 N GLU A 17 -2.060 -4.819 4.872 1.00 0.00 N ATOM 194 CA GLU A 17 -3.513 -4.736 4.772 1.00 0.00 C ATOM 195 C GLU A 17 -3.980 -5.073 3.359 1.00 0.00 C ATOM 196 O GLU A 17 -4.941 -5.820 3.172 1.00 0.00 O ATOM 197 CB GLU A 17 -3.995 -3.337 5.160 1.00 0.00 C ATOM 198 CG GLU A 17 -3.449 -2.854 6.493 1.00 0.00 C ATOM 199 CD GLU A 17 -4.283 -1.740 7.096 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.354 -2.041 7.663 1.00 0.00 O ATOM 201 OE2 GLU A 17 -3.864 -0.568 7.000 1.00 0.00 O ATOM 0 H GLU A 17 -1.582 -3.918 4.841 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.941 -5.463 5.462 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.704 -2.632 4.381 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.084 -3.335 5.201 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.409 -3.691 7.190 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.426 -2.504 6.357 1.00 0.00 H new ATOM 208 N CYS A 18 -3.294 -4.516 2.366 1.00 0.00 N ATOM 209 CA CYS A 18 -3.638 -4.755 0.970 1.00 0.00 C ATOM 210 C CYS A 18 -2.454 -5.349 0.212 1.00 0.00 C ATOM 211 O CYS A 18 -2.609 -6.289 -0.566 1.00 0.00 O ATOM 212 CB CYS A 18 -4.083 -3.453 0.302 1.00 0.00 C ATOM 213 SG CYS A 18 -2.810 -2.149 0.293 1.00 0.00 S ATOM 0 H CYS A 18 -2.496 -3.896 2.503 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.461 -5.469 0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.377 -3.666 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.968 -3.078 0.815 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.406 -1.928 1.509 1.00 0.00 H new ATOM 218 N GLY A 19 -1.269 -4.793 0.446 1.00 0.00 N ATOM 219 CA GLY A 19 -0.076 -5.280 -0.221 1.00 0.00 C ATOM 220 C GLY A 19 0.681 -4.176 -0.933 1.00 0.00 C ATOM 221 O GLY A 19 1.484 -4.441 -1.828 1.00 0.00 O ATOM 0 H GLY A 19 -1.114 -4.014 1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.579 -5.752 0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.354 -6.049 -0.942 1.00 0.00 H new ATOM 225 N LYS A 20 0.425 -2.934 -0.537 1.00 0.00 N ATOM 226 CA LYS A 20 1.087 -1.785 -1.144 1.00 0.00 C ATOM 227 C LYS A 20 2.561 -1.738 -0.753 1.00 0.00 C ATOM 228 O LYS A 20 3.006 -2.486 0.117 1.00 0.00 O ATOM 229 CB LYS A 20 0.394 -0.488 -0.719 1.00 0.00 C ATOM 230 CG LYS A 20 0.467 0.611 -1.765 1.00 0.00 C ATOM 231 CD LYS A 20 -0.402 1.798 -1.387 1.00 0.00 C ATOM 232 CE LYS A 20 -0.881 2.552 -2.618 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.338 3.929 -2.282 1.00 0.00 N ATOM 0 H LYS A 20 -0.237 -2.697 0.202 1.00 0.00 H new ATOM 0 HA LYS A 20 1.019 -1.888 -2.227 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.652 -0.700 -0.499 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.847 -0.129 0.205 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.501 0.937 -1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.148 0.218 -2.730 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.262 1.453 -0.813 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.162 2.472 -0.742 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.074 2.605 -3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.698 2.002 -3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.058 4.233 -2.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.746 3.936 -1.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.529 4.582 -2.318 1.00 0.00 H new ATOM 247 N ALA A 21 3.312 -0.853 -1.401 1.00 0.00 N ATOM 248 CA ALA A 21 4.734 -0.707 -1.118 1.00 0.00 C ATOM 249 C ALA A 21 5.139 0.763 -1.084 1.00 0.00 C ATOM 250 O ALA A 21 4.671 1.565 -1.893 1.00 0.00 O ATOM 251 CB ALA A 21 5.558 -1.459 -2.152 1.00 0.00 C ATOM 0 H ALA A 21 2.959 -0.227 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 21 4.929 -1.134 -0.134 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.618 -1.341 -1.928 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.297 -2.517 -2.126 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.350 -1.059 -3.144 1.00 0.00 H new ATOM 257 N PHE A 22 6.010 1.111 -0.143 1.00 0.00 N ATOM 258 CA PHE A 22 6.476 2.486 -0.003 1.00 0.00 C ATOM 259 C PHE A 22 7.984 2.529 0.221 1.00 0.00 C ATOM 260 O PHE A 22 8.589 1.540 0.637 1.00 0.00 O ATOM 261 CB PHE A 22 5.756 3.175 1.158 1.00 0.00 C ATOM 262 CG PHE A 22 4.273 2.936 1.171 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.763 1.683 1.472 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.389 3.963 0.883 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.399 1.460 1.484 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.024 3.746 0.893 1.00 0.00 C ATOM 267 CZ PHE A 22 1.529 2.493 1.196 1.00 0.00 C ATOM 0 H PHE A 22 6.408 0.460 0.534 1.00 0.00 H new ATOM 0 HA PHE A 22 6.249 3.016 -0.928 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.181 2.823 2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.943 4.248 1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.439 0.872 1.700 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.771 4.945 0.648 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.014 0.479 1.718 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.346 4.555 0.664 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.463 2.321 1.208 1.00 0.00 H new ATOM 277 N SER A 23 8.586 3.681 -0.057 1.00 0.00 N ATOM 278 CA SER A 23 10.024 3.853 0.110 1.00 0.00 C ATOM 279 C SER A 23 10.386 3.997 1.585 1.00 0.00 C ATOM 280 O SER A 23 11.273 3.308 2.088 1.00 0.00 O ATOM 281 CB SER A 23 10.507 5.078 -0.667 1.00 0.00 C ATOM 282 OG SER A 23 11.845 4.912 -1.102 1.00 0.00 O ATOM 0 H SER A 23 8.100 4.510 -0.399 1.00 0.00 H new ATOM 0 HA SER A 23 10.519 2.965 -0.283 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.860 5.245 -1.528 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.434 5.964 -0.037 1.00 0.00 H new ATOM 0 HG SER A 23 12.129 5.708 -1.598 1.00 0.00 H new ATOM 288 N ARG A 24 9.692 4.899 2.273 1.00 0.00 N ATOM 289 CA ARG A 24 9.941 5.135 3.690 1.00 0.00 C ATOM 290 C ARG A 24 8.812 4.563 4.543 1.00 0.00 C ATOM 291 O ARG A 24 7.742 4.230 4.034 1.00 0.00 O ATOM 292 CB ARG A 24 10.089 6.634 3.960 1.00 0.00 C ATOM 293 CG ARG A 24 10.813 7.384 2.854 1.00 0.00 C ATOM 294 CD ARG A 24 11.414 8.684 3.364 1.00 0.00 C ATOM 295 NE ARG A 24 12.626 9.050 2.635 1.00 0.00 N ATOM 296 CZ ARG A 24 12.617 9.646 1.448 1.00 0.00 C ATOM 297 NH1 ARG A 24 11.467 9.943 0.859 1.00 0.00 N ATOM 298 NH2 ARG A 24 13.762 9.947 0.847 1.00 0.00 N ATOM 0 H ARG A 24 8.954 5.477 1.872 1.00 0.00 H new ATOM 0 HA ARG A 24 10.869 4.630 3.960 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.099 7.070 4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.629 6.774 4.896 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.601 6.754 2.442 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.118 7.597 2.042 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.680 9.484 3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.645 8.585 4.425 1.00 0.00 H new ATOM 0 HE ARG A 24 13.528 8.836 3.061 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.585 9.714 1.317 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.464 10.401 -0.053 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.649 9.721 1.297 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.755 10.405 -0.065 1.00 0.00 H new ATOM 312 N LYS A 25 9.059 4.450 5.843 1.00 0.00 N ATOM 313 CA LYS A 25 8.065 3.919 6.768 1.00 0.00 C ATOM 314 C LYS A 25 6.814 4.791 6.782 1.00 0.00 C ATOM 315 O LYS A 25 5.702 4.300 6.584 1.00 0.00 O ATOM 316 CB LYS A 25 8.650 3.826 8.180 1.00 0.00 C ATOM 317 CG LYS A 25 7.653 3.347 9.221 1.00 0.00 C ATOM 318 CD LYS A 25 7.664 1.833 9.348 1.00 0.00 C ATOM 319 CE LYS A 25 6.534 1.341 10.240 1.00 0.00 C ATOM 320 NZ LYS A 25 5.307 1.024 9.458 1.00 0.00 N ATOM 0 H LYS A 25 9.940 4.719 6.281 1.00 0.00 H new ATOM 0 HA LYS A 25 7.787 2.921 6.429 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.503 3.148 8.167 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.027 4.806 8.474 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.889 3.796 10.186 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.652 3.683 8.950 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.571 1.383 8.360 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.620 1.508 9.758 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.859 0.452 10.781 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.303 2.102 10.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.467 1.315 9.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.331 1.535 8.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.265 0.001 9.277 1.00 0.00 H new ATOM 334 N TYR A 26 7.002 6.085 7.014 1.00 0.00 N ATOM 335 CA TYR A 26 5.888 7.024 7.054 1.00 0.00 C ATOM 336 C TYR A 26 5.038 6.915 5.792 1.00 0.00 C ATOM 337 O TYR A 26 3.810 6.889 5.859 1.00 0.00 O ATOM 338 CB TYR A 26 6.405 8.455 7.212 1.00 0.00 C ATOM 339 CG TYR A 26 6.541 9.198 5.902 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.673 9.049 5.110 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.538 10.050 5.456 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.802 9.726 3.913 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.657 10.730 4.260 1.00 0.00 C ATOM 344 CZ TYR A 26 6.791 10.565 3.492 1.00 0.00 C ATOM 345 OH TYR A 26 6.914 11.241 2.300 1.00 0.00 O ATOM 0 H TYR A 26 7.916 6.508 7.177 1.00 0.00 H new ATOM 0 HA TYR A 26 5.265 6.773 7.913 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.728 9.007 7.864 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.375 8.429 7.708 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.466 8.392 5.436 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.649 10.183 6.055 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.689 9.599 3.310 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.867 11.387 3.928 1.00 0.00 H new ATOM 0 HH TYR A 26 6.115 11.788 2.150 1.00 0.00 H new ATOM 355 N GLN A 27 5.703 6.852 4.643 1.00 0.00 N ATOM 356 CA GLN A 27 5.009 6.745 3.364 1.00 0.00 C ATOM 357 C GLN A 27 3.944 5.655 3.412 1.00 0.00 C ATOM 358 O GLN A 27 2.952 5.709 2.685 1.00 0.00 O ATOM 359 CB GLN A 27 6.006 6.452 2.242 1.00 0.00 C ATOM 360 CG GLN A 27 6.962 7.601 1.962 1.00 0.00 C ATOM 361 CD GLN A 27 7.594 7.513 0.587 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.437 6.515 -0.118 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.313 8.558 0.197 1.00 0.00 N ATOM 0 H GLN A 27 6.720 6.873 4.571 1.00 0.00 H new ATOM 0 HA GLN A 27 4.518 7.698 3.165 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.584 5.565 2.503 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.456 6.218 1.331 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.425 8.545 2.051 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.747 7.608 2.718 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.417 9.364 0.813 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.762 8.555 -0.719 1.00 0.00 H new ATOM 372 N LEU A 28 4.156 4.665 4.272 1.00 0.00 N ATOM 373 CA LEU A 28 3.214 3.560 4.415 1.00 0.00 C ATOM 374 C LEU A 28 2.117 3.906 5.416 1.00 0.00 C ATOM 375 O LEU A 28 0.934 3.684 5.156 1.00 0.00 O ATOM 376 CB LEU A 28 3.947 2.294 4.861 1.00 0.00 C ATOM 377 CG LEU A 28 3.082 1.208 5.501 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.854 0.931 4.648 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.889 -0.066 5.707 1.00 0.00 C ATOM 0 H LEU A 28 4.972 4.605 4.881 1.00 0.00 H new ATOM 0 HA LEU A 28 2.751 3.381 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.451 1.866 3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.723 2.579 5.572 1.00 0.00 H new ATOM 0 HG LEU A 28 2.749 1.565 6.476 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.251 0.155 5.120 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.264 1.842 4.553 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.166 0.596 3.659 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.257 -0.827 6.164 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.253 -0.426 4.745 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.736 0.142 6.361 1.00 0.00 H new ATOM 391 N ILE A 29 2.517 4.452 6.559 1.00 0.00 N ATOM 392 CA ILE A 29 1.567 4.831 7.598 1.00 0.00 C ATOM 393 C ILE A 29 0.453 5.705 7.031 1.00 0.00 C ATOM 394 O ILE A 29 -0.729 5.436 7.243 1.00 0.00 O ATOM 395 CB ILE A 29 2.262 5.585 8.747 1.00 0.00 C ATOM 396 CG1 ILE A 29 2.996 4.602 9.661 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.246 6.396 9.539 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.314 4.121 9.096 1.00 0.00 C ATOM 0 H ILE A 29 3.492 4.642 6.789 1.00 0.00 H new ATOM 0 HA ILE A 29 1.138 3.907 7.987 1.00 0.00 H new ATOM 0 HB ILE A 29 2.994 6.272 8.321 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.175 5.079 10.625 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.353 3.741 9.846 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.752 6.923 10.348 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.764 7.119 8.880 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.493 5.728 9.957 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.779 3.428 9.797 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.140 3.615 8.146 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.975 4.973 8.937 1.00 0.00 H new ATOM 410 N SER A 30 0.839 6.751 6.308 1.00 0.00 N ATOM 411 CA SER A 30 -0.127 7.666 5.712 1.00 0.00 C ATOM 412 C SER A 30 -1.178 6.902 4.913 1.00 0.00 C ATOM 413 O SER A 30 -2.346 7.290 4.870 1.00 0.00 O ATOM 414 CB SER A 30 0.585 8.674 4.807 1.00 0.00 C ATOM 415 OG SER A 30 -0.348 9.497 4.127 1.00 0.00 O ATOM 0 H SER A 30 1.814 6.986 6.121 1.00 0.00 H new ATOM 0 HA SER A 30 -0.628 8.202 6.518 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.254 9.294 5.404 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.203 8.144 4.082 1.00 0.00 H new ATOM 0 HG SER A 30 0.132 10.133 3.557 1.00 0.00 H new ATOM 421 N HIS A 31 -0.754 5.812 4.281 1.00 0.00 N ATOM 422 CA HIS A 31 -1.658 4.991 3.483 1.00 0.00 C ATOM 423 C HIS A 31 -2.607 4.200 4.379 1.00 0.00 C ATOM 424 O HIS A 31 -3.818 4.188 4.158 1.00 0.00 O ATOM 425 CB HIS A 31 -0.863 4.036 2.593 1.00 0.00 C ATOM 426 CG HIS A 31 -1.713 3.022 1.891 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.469 3.316 0.776 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.924 1.710 2.151 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.109 2.230 0.381 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.795 1.241 1.199 1.00 0.00 N ATOM 0 H HIS A 31 0.209 5.477 4.306 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.250 5.654 2.852 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.316 4.616 1.850 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.122 3.518 3.202 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.488 1.139 2.957 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.775 2.162 -0.466 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.143 0.284 1.134 1.00 0.00 H new ATOM 438 N GLN A 32 -2.048 3.540 5.388 1.00 0.00 N ATOM 439 CA GLN A 32 -2.844 2.745 6.315 1.00 0.00 C ATOM 440 C GLN A 32 -4.062 3.528 6.795 1.00 0.00 C ATOM 441 O GLN A 32 -5.139 2.962 6.986 1.00 0.00 O ATOM 442 CB GLN A 32 -1.995 2.316 7.512 1.00 0.00 C ATOM 443 CG GLN A 32 -0.734 1.560 7.124 1.00 0.00 C ATOM 444 CD GLN A 32 -0.210 0.685 8.246 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.071 1.166 9.344 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.076 -0.608 7.976 1.00 0.00 N ATOM 0 H GLN A 32 -1.047 3.540 5.584 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.190 1.856 5.788 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.717 3.200 8.085 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.598 1.688 8.168 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.940 0.940 6.251 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.038 2.273 6.834 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.321 -0.964 7.052 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.272 -1.245 8.692 1.00 0.00 H new ATOM 455 N ARG A 33 -3.884 4.830 6.989 1.00 0.00 N ATOM 456 CA ARG A 33 -4.969 5.690 7.448 1.00 0.00 C ATOM 457 C ARG A 33 -6.274 5.344 6.738 1.00 0.00 C ATOM 458 O ARG A 33 -7.328 5.239 7.368 1.00 0.00 O ATOM 459 CB ARG A 33 -4.619 7.160 7.208 1.00 0.00 C ATOM 460 CG ARG A 33 -3.361 7.612 7.931 1.00 0.00 C ATOM 461 CD ARG A 33 -3.651 7.982 9.377 1.00 0.00 C ATOM 462 NE ARG A 33 -3.500 6.841 10.275 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.349 6.502 10.845 1.00 0.00 C ATOM 464 NH1 ARG A 33 -1.255 7.214 10.612 1.00 0.00 N ATOM 465 NH2 ARG A 33 -2.291 5.450 11.651 1.00 0.00 N ATOM 0 H ARG A 33 -2.999 5.313 6.836 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.103 5.525 8.517 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.492 7.324 6.138 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.455 7.781 7.529 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.617 6.816 7.900 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.932 8.470 7.414 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.977 8.780 9.689 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.666 8.373 9.455 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.323 6.273 10.476 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.296 8.024 9.994 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.373 6.951 11.051 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.131 4.901 11.834 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.407 5.191 12.088 1.00 0.00 H new ATOM 479 N THR A 34 -6.198 5.168 5.423 1.00 0.00 N ATOM 480 CA THR A 34 -7.373 4.836 4.627 1.00 0.00 C ATOM 481 C THR A 34 -8.039 3.562 5.134 1.00 0.00 C ATOM 482 O THR A 34 -9.263 3.434 5.102 1.00 0.00 O ATOM 483 CB THR A 34 -7.012 4.656 3.140 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.320 3.417 2.950 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.146 5.807 2.650 1.00 0.00 C ATOM 0 H THR A 34 -5.335 5.250 4.886 1.00 0.00 H new ATOM 0 HA THR A 34 -8.068 5.670 4.726 1.00 0.00 H new ATOM 0 HB THR A 34 -7.937 4.647 2.563 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.412 3.490 3.312 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.904 5.658 1.598 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.687 6.746 2.768 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.225 5.843 3.232 1.00 0.00 H new ATOM 493 N HIS A 35 -7.225 2.621 5.603 1.00 0.00 N ATOM 494 CA HIS A 35 -7.736 1.356 6.119 1.00 0.00 C ATOM 495 C HIS A 35 -8.450 1.562 7.452 1.00 0.00 C ATOM 496 O HIS A 35 -9.475 0.936 7.721 1.00 0.00 O ATOM 497 CB HIS A 35 -6.596 0.351 6.287 1.00 0.00 C ATOM 498 CG HIS A 35 -6.175 -0.297 5.004 1.00 0.00 C ATOM 499 ND1 HIS A 35 -6.937 -1.246 4.355 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.065 -0.127 4.248 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.312 -1.633 3.257 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.174 -0.968 3.169 1.00 0.00 N ATOM 0 H HIS A 35 -6.209 2.711 5.636 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.454 0.962 5.400 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.737 0.858 6.727 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.905 -0.422 6.991 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.246 0.546 4.455 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.671 -2.368 2.552 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.488 -1.064 2.421 1.00 0.00 H new