USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 15 CYS SG : rot 20:sc= 0.241 USER MOD Set 1.2: A 18 CYS SG : rot -25:sc= -1.05 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.0782 K(o=-0.88,f=-2.9) USER MOD Single : A 11 ASN : amide:sc= -1.83 K(o=-1.8,f=-6.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.058 (180deg=-0.406) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00224 X(o=-0.0022,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0836 X(o=-0.084,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.894 20.428 -0.534 1.00 0.00 N ATOM 100 CA ASN A 11 -0.505 20.129 -0.204 1.00 0.00 C ATOM 101 C ASN A 11 0.361 20.109 -1.459 1.00 0.00 C ATOM 102 O ASN A 11 -0.016 19.562 -2.496 1.00 0.00 O ATOM 103 CB ASN A 11 -0.409 18.782 0.516 1.00 0.00 C ATOM 104 CG ASN A 11 -0.874 17.628 -0.351 1.00 0.00 C ATOM 105 OD1 ASN A 11 -0.199 17.245 -1.307 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.032 17.069 -0.021 1.00 0.00 N ATOM 0 HA ASN A 11 -0.138 20.915 0.457 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.623 18.610 0.822 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.010 18.815 1.425 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.396 16.289 -0.568 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.558 17.419 0.780 1.00 0.00 H new ATOM 113 N PRO A 12 1.552 20.721 -1.366 1.00 0.00 N ATOM 114 CA PRO A 12 2.497 20.787 -2.485 1.00 0.00 C ATOM 115 C PRO A 12 3.110 19.428 -2.807 1.00 0.00 C ATOM 116 O PRO A 12 3.621 19.212 -3.906 1.00 0.00 O ATOM 117 CB PRO A 12 3.573 21.753 -1.983 1.00 0.00 C ATOM 118 CG PRO A 12 3.509 21.653 -0.498 1.00 0.00 C ATOM 119 CD PRO A 12 2.067 21.393 -0.162 1.00 0.00 C ATOM 0 HA PRO A 12 2.014 21.107 -3.408 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.559 21.476 -2.356 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.379 22.771 -2.320 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.146 20.847 -0.133 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.859 22.573 -0.030 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.968 20.764 0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.529 22.319 0.043 1.00 0.00 H new ATOM 127 N TYR A 13 3.054 18.516 -1.843 1.00 0.00 N ATOM 128 CA TYR A 13 3.605 17.178 -2.025 1.00 0.00 C ATOM 129 C TYR A 13 2.722 16.129 -1.355 1.00 0.00 C ATOM 130 O TYR A 13 2.320 16.283 -0.202 1.00 0.00 O ATOM 131 CB TYR A 13 5.023 17.106 -1.454 1.00 0.00 C ATOM 132 CG TYR A 13 5.844 18.348 -1.716 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.555 18.498 -2.901 1.00 0.00 C ATOM 134 CD2 TYR A 13 5.909 19.372 -0.779 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.307 19.631 -3.144 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.658 20.509 -1.015 1.00 0.00 C ATOM 137 CZ TYR A 13 7.356 20.633 -2.198 1.00 0.00 C ATOM 138 OH TYR A 13 8.103 21.764 -2.437 1.00 0.00 O ATOM 0 H TYR A 13 2.633 18.678 -0.928 1.00 0.00 H new ATOM 0 HA TYR A 13 3.639 16.969 -3.094 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.965 16.939 -0.378 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.535 16.245 -1.883 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.519 17.715 -3.644 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.365 19.278 0.149 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.854 19.731 -4.070 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.697 21.296 -0.277 1.00 0.00 H new ATOM 0 HH TYR A 13 8.030 22.372 -1.672 1.00 0.00 H new ATOM 148 N LYS A 14 2.424 15.062 -2.088 1.00 0.00 N ATOM 149 CA LYS A 14 1.590 13.985 -1.567 1.00 0.00 C ATOM 150 C LYS A 14 2.209 12.623 -1.869 1.00 0.00 C ATOM 151 O LYS A 14 2.478 12.295 -3.025 1.00 0.00 O ATOM 152 CB LYS A 14 0.185 14.063 -2.169 1.00 0.00 C ATOM 153 CG LYS A 14 -0.853 13.269 -1.396 1.00 0.00 C ATOM 154 CD LYS A 14 -0.671 11.773 -1.591 1.00 0.00 C ATOM 155 CE LYS A 14 -1.851 10.991 -1.036 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.111 11.290 -1.772 1.00 0.00 N ATOM 0 H LYS A 14 2.748 14.920 -3.045 1.00 0.00 H new ATOM 0 HA LYS A 14 1.522 14.102 -0.485 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.126 15.107 -2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.218 13.699 -3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.781 13.510 -0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.852 13.560 -1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.556 11.555 -2.653 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.246 11.450 -1.098 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.640 9.923 -1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.981 11.231 0.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.803 10.533 -1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.499 12.196 -1.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.912 11.350 -2.791 1.00 0.00 H new ATOM 170 N CYS A 15 2.431 11.834 -0.823 1.00 0.00 N ATOM 171 CA CYS A 15 3.017 10.508 -0.976 1.00 0.00 C ATOM 172 C CYS A 15 2.201 9.662 -1.949 1.00 0.00 C ATOM 173 O CYS A 15 1.021 9.397 -1.719 1.00 0.00 O ATOM 174 CB CYS A 15 3.101 9.806 0.381 1.00 0.00 C ATOM 175 SG CYS A 15 3.900 8.170 0.323 1.00 0.00 S ATOM 0 H CYS A 15 2.214 12.090 0.140 1.00 0.00 H new ATOM 0 HA CYS A 15 4.023 10.626 -1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.651 10.443 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.094 9.693 0.783 1.00 0.00 H new ATOM 0 HG CYS A 15 4.617 8.076 -0.757 1.00 0.00 H new ATOM 180 N SER A 16 2.839 9.241 -3.037 1.00 0.00 N ATOM 181 CA SER A 16 2.172 8.428 -4.047 1.00 0.00 C ATOM 182 C SER A 16 1.878 7.030 -3.512 1.00 0.00 C ATOM 183 O SER A 16 0.950 6.362 -3.969 1.00 0.00 O ATOM 184 CB SER A 16 3.035 8.333 -5.306 1.00 0.00 C ATOM 185 OG SER A 16 2.781 9.417 -6.183 1.00 0.00 O ATOM 0 H SER A 16 3.816 9.450 -3.241 1.00 0.00 H new ATOM 0 HA SER A 16 1.226 8.908 -4.298 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.089 8.326 -5.028 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.834 7.392 -5.818 1.00 0.00 H new ATOM 0 HG SER A 16 3.347 9.333 -6.979 1.00 0.00 H new ATOM 191 N GLN A 17 2.674 6.595 -2.541 1.00 0.00 N ATOM 192 CA GLN A 17 2.500 5.277 -1.943 1.00 0.00 C ATOM 193 C GLN A 17 1.204 5.209 -1.141 1.00 0.00 C ATOM 194 O GLN A 17 0.297 4.445 -1.471 1.00 0.00 O ATOM 195 CB GLN A 17 3.689 4.940 -1.042 1.00 0.00 C ATOM 196 CG GLN A 17 5.038 5.233 -1.680 1.00 0.00 C ATOM 197 CD GLN A 17 5.302 4.379 -2.904 1.00 0.00 C ATOM 198 OE1 GLN A 17 5.493 4.895 -4.006 1.00 0.00 O ATOM 199 NE2 GLN A 17 5.314 3.064 -2.717 1.00 0.00 N ATOM 0 H GLN A 17 3.446 7.136 -2.152 1.00 0.00 H new ATOM 0 HA GLN A 17 2.446 4.546 -2.749 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.604 5.507 -0.115 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.644 3.884 -0.775 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.083 6.286 -1.960 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.827 5.064 -0.947 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.151 2.680 -1.786 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.486 2.439 -3.504 1.00 0.00 H new ATOM 208 N CYS A 18 1.124 6.014 -0.087 1.00 0.00 N ATOM 209 CA CYS A 18 -0.060 6.046 0.763 1.00 0.00 C ATOM 210 C CYS A 18 -0.763 7.397 0.666 1.00 0.00 C ATOM 211 O CYS A 18 -0.376 8.253 -0.129 1.00 0.00 O ATOM 212 CB CYS A 18 0.323 5.761 2.217 1.00 0.00 C ATOM 213 SG CYS A 18 1.644 6.837 2.863 1.00 0.00 S ATOM 0 H CYS A 18 1.866 6.653 0.199 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.747 5.273 0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.562 5.874 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.642 4.722 2.301 1.00 0.00 H new ATOM 0 HG CYS A 18 2.373 7.269 1.877 1.00 0.00 H new ATOM 218 N GLU A 19 -1.797 7.580 1.482 1.00 0.00 N ATOM 219 CA GLU A 19 -2.554 8.826 1.487 1.00 0.00 C ATOM 220 C GLU A 19 -1.872 9.873 2.363 1.00 0.00 C ATOM 221 O GLU A 19 -2.534 10.681 3.015 1.00 0.00 O ATOM 222 CB GLU A 19 -3.980 8.580 1.983 1.00 0.00 C ATOM 223 CG GLU A 19 -4.061 8.256 3.465 1.00 0.00 C ATOM 224 CD GLU A 19 -5.427 7.739 3.875 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.293 8.566 4.230 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.629 6.507 3.841 1.00 0.00 O ATOM 0 H GLU A 19 -2.129 6.882 2.147 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.593 9.202 0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.584 9.464 1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.416 7.758 1.416 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.305 7.510 3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.827 9.151 4.042 1.00 0.00 H new ATOM 233 N LYS A 20 -0.543 9.853 2.373 1.00 0.00 N ATOM 234 CA LYS A 20 0.231 10.800 3.168 1.00 0.00 C ATOM 235 C LYS A 20 0.578 12.040 2.350 1.00 0.00 C ATOM 236 O LYS A 20 0.576 12.004 1.120 1.00 0.00 O ATOM 237 CB LYS A 20 1.512 10.139 3.681 1.00 0.00 C ATOM 238 CG LYS A 20 1.326 9.383 4.985 1.00 0.00 C ATOM 239 CD LYS A 20 1.576 10.278 6.188 1.00 0.00 C ATOM 240 CE LYS A 20 0.470 11.309 6.355 1.00 0.00 C ATOM 241 NZ LYS A 20 0.316 11.731 7.775 1.00 0.00 N ATOM 0 H LYS A 20 0.021 9.191 1.839 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.378 11.106 4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.885 9.451 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.275 10.905 3.820 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.314 8.982 5.033 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.008 8.533 5.015 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.645 9.668 7.089 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.534 10.786 6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.690 12.181 5.739 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.471 10.894 5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.447 12.434 7.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.081 10.903 8.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.206 12.151 8.111 1.00 0.00 H new ATOM 255 N SER A 21 0.877 13.134 3.042 1.00 0.00 N ATOM 256 CA SER A 21 1.224 14.386 2.380 1.00 0.00 C ATOM 257 C SER A 21 2.099 15.253 3.281 1.00 0.00 C ATOM 258 O SER A 21 2.194 15.018 4.485 1.00 0.00 O ATOM 259 CB SER A 21 -0.043 15.151 1.992 1.00 0.00 C ATOM 260 OG SER A 21 -0.471 15.997 3.045 1.00 0.00 O ATOM 0 H SER A 21 0.886 13.179 4.061 1.00 0.00 H new ATOM 0 HA SER A 21 1.786 14.147 1.477 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.147 15.745 1.098 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.836 14.445 1.743 1.00 0.00 H new ATOM 0 HG SER A 21 -1.281 16.476 2.771 1.00 0.00 H new ATOM 266 N PHE A 22 2.737 16.256 2.687 1.00 0.00 N ATOM 267 CA PHE A 22 3.606 17.158 3.434 1.00 0.00 C ATOM 268 C PHE A 22 3.704 18.515 2.743 1.00 0.00 C ATOM 269 O PHE A 22 3.465 18.630 1.541 1.00 0.00 O ATOM 270 CB PHE A 22 5.001 16.549 3.585 1.00 0.00 C ATOM 271 CG PHE A 22 4.984 15.124 4.062 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.669 14.092 3.193 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.283 14.818 5.380 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.652 12.781 3.630 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.269 13.508 5.822 1.00 0.00 C ATOM 276 CZ PHE A 22 4.953 12.489 4.945 1.00 0.00 C ATOM 0 H PHE A 22 2.669 16.465 1.691 1.00 0.00 H new ATOM 0 HA PHE A 22 3.172 17.303 4.423 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.515 16.597 2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.578 17.152 4.286 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.434 14.314 2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.530 15.612 6.070 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.403 11.986 2.943 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.505 13.282 6.851 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.941 11.465 5.288 1.00 0.00 H new ATOM 286 N SER A 23 4.055 19.540 3.512 1.00 0.00 N ATOM 287 CA SER A 23 4.181 20.891 2.976 1.00 0.00 C ATOM 288 C SER A 23 5.538 21.085 2.307 1.00 0.00 C ATOM 289 O SER A 23 5.744 22.043 1.562 1.00 0.00 O ATOM 290 CB SER A 23 3.996 21.923 4.090 1.00 0.00 C ATOM 291 OG SER A 23 5.190 22.090 4.835 1.00 0.00 O ATOM 0 H SER A 23 4.257 19.461 4.509 1.00 0.00 H new ATOM 0 HA SER A 23 3.402 21.033 2.226 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.696 22.878 3.659 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.191 21.606 4.753 1.00 0.00 H new ATOM 0 HG SER A 23 5.046 22.756 5.539 1.00 0.00 H new ATOM 297 N GLY A 24 6.462 20.169 2.578 1.00 0.00 N ATOM 298 CA GLY A 24 7.788 20.256 1.995 1.00 0.00 C ATOM 299 C GLY A 24 8.121 19.058 1.129 1.00 0.00 C ATOM 300 O GLY A 24 7.644 17.950 1.378 1.00 0.00 O ATOM 0 H GLY A 24 6.316 19.367 3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.859 21.164 1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.527 20.341 2.792 1.00 0.00 H new ATOM 304 N LYS A 25 8.942 19.277 0.108 1.00 0.00 N ATOM 305 CA LYS A 25 9.339 18.207 -0.799 1.00 0.00 C ATOM 306 C LYS A 25 10.106 17.119 -0.054 1.00 0.00 C ATOM 307 O LYS A 25 9.571 16.043 0.217 1.00 0.00 O ATOM 308 CB LYS A 25 10.200 18.766 -1.935 1.00 0.00 C ATOM 309 CG LYS A 25 10.890 17.693 -2.759 1.00 0.00 C ATOM 310 CD LYS A 25 9.898 16.919 -3.610 1.00 0.00 C ATOM 311 CE LYS A 25 9.569 17.660 -4.897 1.00 0.00 C ATOM 312 NZ LYS A 25 10.493 17.287 -6.003 1.00 0.00 N ATOM 0 H LYS A 25 9.346 20.187 -0.112 1.00 0.00 H new ATOM 0 HA LYS A 25 8.435 17.767 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.573 19.370 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.954 19.431 -1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.641 18.153 -3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.416 17.006 -2.096 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.310 15.938 -3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.983 16.751 -3.042 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.543 17.439 -5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.627 18.734 -4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.236 17.813 -6.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.470 17.521 -5.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.420 16.266 -6.187 1.00 0.00 H new ATOM 326 N LEU A 26 11.360 17.406 0.275 1.00 0.00 N ATOM 327 CA LEU A 26 12.201 16.452 0.991 1.00 0.00 C ATOM 328 C LEU A 26 11.362 15.571 1.911 1.00 0.00 C ATOM 329 O LEU A 26 11.286 14.357 1.725 1.00 0.00 O ATOM 330 CB LEU A 26 13.266 17.190 1.803 1.00 0.00 C ATOM 331 CG LEU A 26 14.492 16.369 2.204 1.00 0.00 C ATOM 332 CD1 LEU A 26 14.122 15.334 3.255 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.106 15.697 0.985 1.00 0.00 C ATOM 0 H LEU A 26 11.818 18.291 0.058 1.00 0.00 H new ATOM 0 HA LEU A 26 12.692 15.814 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.603 18.051 1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.800 17.577 2.709 1.00 0.00 H new ATOM 0 HG LEU A 26 15.232 17.044 2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.007 14.760 3.528 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.730 15.837 4.139 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.363 14.662 2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.977 15.117 1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.372 15.035 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.409 16.457 0.265 1.00 0.00 H new ATOM 345 N ARG A 27 10.733 16.192 2.904 1.00 0.00 N ATOM 346 CA ARG A 27 9.898 15.465 3.853 1.00 0.00 C ATOM 347 C ARG A 27 9.226 14.270 3.182 1.00 0.00 C ATOM 348 O ARG A 27 9.235 13.160 3.714 1.00 0.00 O ATOM 349 CB ARG A 27 8.837 16.393 4.447 1.00 0.00 C ATOM 350 CG ARG A 27 8.108 15.799 5.641 1.00 0.00 C ATOM 351 CD ARG A 27 9.063 15.506 6.788 1.00 0.00 C ATOM 352 NE ARG A 27 8.361 15.020 7.973 1.00 0.00 N ATOM 353 CZ ARG A 27 8.966 14.410 8.986 1.00 0.00 C ATOM 354 NH1 ARG A 27 10.277 14.213 8.958 1.00 0.00 N ATOM 355 NH2 ARG A 27 8.260 13.996 10.030 1.00 0.00 N ATOM 0 H ARG A 27 10.786 17.197 3.072 1.00 0.00 H new ATOM 0 HA ARG A 27 10.539 15.097 4.654 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.311 17.327 4.749 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.109 16.641 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.335 16.490 5.977 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.605 14.880 5.341 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.795 14.763 6.470 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.616 16.411 7.040 1.00 0.00 H new ATOM 0 HE ARG A 27 7.352 15.156 8.026 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.823 14.530 8.157 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.739 13.744 9.737 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.251 14.146 10.055 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.726 13.528 10.807 1.00 0.00 H new ATOM 369 N LEU A 28 8.644 14.506 2.011 1.00 0.00 N ATOM 370 CA LEU A 28 7.967 13.450 1.267 1.00 0.00 C ATOM 371 C LEU A 28 8.940 12.337 0.894 1.00 0.00 C ATOM 372 O LEU A 28 8.797 11.197 1.339 1.00 0.00 O ATOM 373 CB LEU A 28 7.320 14.023 0.005 1.00 0.00 C ATOM 374 CG LEU A 28 6.965 13.011 -1.086 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.631 12.346 -0.783 1.00 0.00 C ATOM 376 CD2 LEU A 28 6.930 13.687 -2.449 1.00 0.00 C ATOM 0 H LEU A 28 8.627 15.419 1.557 1.00 0.00 H new ATOM 0 HA LEU A 28 7.191 13.029 1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.410 14.550 0.294 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.996 14.764 -0.421 1.00 0.00 H new ATOM 0 HG LEU A 28 7.735 12.240 -1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.395 11.629 -1.570 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.692 11.828 0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.849 13.104 -0.736 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.676 12.952 -3.213 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.181 14.479 -2.443 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.908 14.115 -2.668 1.00 0.00 H new ATOM 388 N LEU A 29 9.931 12.674 0.076 1.00 0.00 N ATOM 389 CA LEU A 29 10.931 11.703 -0.356 1.00 0.00 C ATOM 390 C LEU A 29 11.379 10.828 0.810 1.00 0.00 C ATOM 391 O LEU A 29 11.169 9.615 0.805 1.00 0.00 O ATOM 392 CB LEU A 29 12.137 12.421 -0.964 1.00 0.00 C ATOM 393 CG LEU A 29 11.912 13.078 -2.326 1.00 0.00 C ATOM 394 CD1 LEU A 29 10.881 12.301 -3.129 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.477 14.526 -2.154 1.00 0.00 C ATOM 0 H LEU A 29 10.064 13.612 -0.302 1.00 0.00 H new ATOM 0 HA LEU A 29 10.478 11.063 -1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.469 13.188 -0.264 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.951 11.703 -1.060 1.00 0.00 H new ATOM 0 HG LEU A 29 12.854 13.066 -2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.734 12.783 -4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.233 11.281 -3.282 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.936 12.281 -2.586 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.321 14.978 -3.134 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.547 14.562 -1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.250 15.077 -1.619 1.00 0.00 H new ATOM 407 N VAL A 30 11.996 11.451 1.808 1.00 0.00 N ATOM 408 CA VAL A 30 12.471 10.730 2.983 1.00 0.00 C ATOM 409 C VAL A 30 11.389 9.809 3.537 1.00 0.00 C ATOM 410 O VAL A 30 11.683 8.736 4.065 1.00 0.00 O ATOM 411 CB VAL A 30 12.923 11.698 4.092 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.853 12.747 4.354 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.255 10.933 5.364 1.00 0.00 C ATOM 0 H VAL A 30 12.179 12.454 1.827 1.00 0.00 H new ATOM 0 HA VAL A 30 13.325 10.132 2.663 1.00 0.00 H new ATOM 0 HB VAL A 30 13.825 12.210 3.758 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.190 13.422 5.141 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.670 13.315 3.442 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.931 12.256 4.667 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.573 11.633 6.137 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.372 10.392 5.704 1.00 0.00 H new ATOM 0 HG23 VAL A 30 14.059 10.225 5.163 1.00 0.00 H new ATOM 423 N HIS A 31 10.136 10.236 3.414 1.00 0.00 N ATOM 424 CA HIS A 31 9.009 9.450 3.901 1.00 0.00 C ATOM 425 C HIS A 31 8.672 8.323 2.930 1.00 0.00 C ATOM 426 O HIS A 31 8.233 7.249 3.340 1.00 0.00 O ATOM 427 CB HIS A 31 7.786 10.344 4.107 1.00 0.00 C ATOM 428 CG HIS A 31 6.498 9.586 4.197 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.971 9.136 5.390 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.628 9.201 3.234 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.834 8.506 5.156 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.603 8.531 3.856 1.00 0.00 N ATOM 0 H HIS A 31 9.876 11.122 2.981 1.00 0.00 H new ATOM 0 HA HIS A 31 9.292 9.010 4.857 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.921 10.925 5.019 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.723 11.055 3.283 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.722 9.386 2.174 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.201 8.048 5.901 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.795 8.120 3.390 1.00 0.00 H new ATOM 440 N GLN A 32 8.880 8.577 1.642 1.00 0.00 N ATOM 441 CA GLN A 32 8.596 7.584 0.612 1.00 0.00 C ATOM 442 C GLN A 32 9.584 6.425 0.687 1.00 0.00 C ATOM 443 O GLN A 32 9.304 5.326 0.208 1.00 0.00 O ATOM 444 CB GLN A 32 8.649 8.226 -0.775 1.00 0.00 C ATOM 445 CG GLN A 32 7.648 9.355 -0.961 1.00 0.00 C ATOM 446 CD GLN A 32 7.368 9.651 -2.421 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.249 9.464 -2.901 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.385 10.118 -3.137 1.00 0.00 N ATOM 0 H GLN A 32 9.244 9.461 1.287 1.00 0.00 H new ATOM 0 HA GLN A 32 7.593 7.195 0.785 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.654 8.610 -0.950 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.464 7.460 -1.528 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.715 9.094 -0.462 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.027 10.255 -0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.295 10.258 -2.699 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.255 10.337 -4.125 1.00 0.00 H new ATOM 457 N ARG A 33 10.741 6.678 1.290 1.00 0.00 N ATOM 458 CA ARG A 33 11.772 5.656 1.426 1.00 0.00 C ATOM 459 C ARG A 33 11.268 4.483 2.262 1.00 0.00 C ATOM 460 O ARG A 33 11.654 3.337 2.037 1.00 0.00 O ATOM 461 CB ARG A 33 13.028 6.250 2.065 1.00 0.00 C ATOM 462 CG ARG A 33 13.019 6.203 3.585 1.00 0.00 C ATOM 463 CD ARG A 33 14.130 7.057 4.175 1.00 0.00 C ATOM 464 NE ARG A 33 15.454 6.539 3.844 1.00 0.00 N ATOM 465 CZ ARG A 33 16.585 7.066 4.299 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.552 8.121 5.102 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.752 6.537 3.953 1.00 0.00 N ATOM 0 H ARG A 33 10.988 7.582 1.692 1.00 0.00 H new ATOM 0 HA ARG A 33 12.019 5.290 0.430 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.902 5.711 1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.134 7.286 1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.055 6.552 3.955 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.135 5.172 3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.038 8.078 3.805 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.018 7.099 5.258 1.00 0.00 H new ATOM 0 HE ARG A 33 15.514 5.727 3.229 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.657 8.529 5.371 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.422 8.524 5.450 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.781 5.725 3.337 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.620 6.943 4.303 1.00 0.00 H new