USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 184 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 13 CYS SG : rot 130:sc= 0.217 USER MOD Set 1.2: A 16 CYS SG : rot -44:sc= 0.103 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.595 K(o=-1.1,f=-1.6) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.802 X(o=-1.1,f=-1.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0487) USER MOD Single : A 21 ASN : amide:sc= -0.0153 X(o=-0.015,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.18 K(o=-0.18,f=-0.98) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 32 THR OG1 : rot -71:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.202 10.956 4.903 1.00 0.00 N ATOM 96 CA PRO A 10 1.560 10.702 3.505 1.00 0.00 C ATOM 97 C PRO A 10 1.921 9.242 3.255 1.00 0.00 C ATOM 98 O PRO A 10 2.220 8.851 2.126 1.00 0.00 O ATOM 99 CB PRO A 10 2.780 11.600 3.282 1.00 0.00 C ATOM 100 CG PRO A 10 3.373 11.776 4.638 1.00 0.00 C ATOM 101 CD PRO A 10 2.217 11.764 5.600 1.00 0.00 C ATOM 0 HA PRO A 10 0.731 10.910 2.828 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.491 11.139 2.596 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.493 12.558 2.848 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.077 10.975 4.863 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.926 12.713 4.704 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.495 11.322 6.557 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.856 12.771 5.807 1.00 0.00 H new ATOM 109 N TYR A 11 1.890 8.440 4.313 1.00 0.00 N ATOM 110 CA TYR A 11 2.216 7.023 4.208 1.00 0.00 C ATOM 111 C TYR A 11 1.209 6.174 4.979 1.00 0.00 C ATOM 112 O TYR A 11 1.056 6.322 6.191 1.00 0.00 O ATOM 113 CB TYR A 11 3.628 6.763 4.735 1.00 0.00 C ATOM 114 CG TYR A 11 4.663 7.722 4.192 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.235 7.523 2.941 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.070 8.827 4.929 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.181 8.396 2.441 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.015 9.706 4.437 1.00 0.00 C ATOM 119 CZ TYR A 11 6.567 9.487 3.192 1.00 0.00 C ATOM 120 OH TYR A 11 7.510 10.359 2.699 1.00 0.00 O ATOM 0 H TYR A 11 1.642 8.747 5.254 1.00 0.00 H new ATOM 0 HA TYR A 11 2.171 6.742 3.156 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.619 6.829 5.823 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.920 5.744 4.480 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.934 6.671 2.350 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.640 9.002 5.904 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.616 8.226 1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.320 10.560 5.024 1.00 0.00 H new ATOM 0 HH TYR A 11 7.668 11.073 3.351 1.00 0.00 H new ATOM 130 N GLU A 12 0.526 5.284 4.266 1.00 0.00 N ATOM 131 CA GLU A 12 -0.466 4.411 4.882 1.00 0.00 C ATOM 132 C GLU A 12 -0.365 2.994 4.325 1.00 0.00 C ATOM 133 O GLU A 12 -0.240 2.798 3.116 1.00 0.00 O ATOM 134 CB GLU A 12 -1.875 4.962 4.653 1.00 0.00 C ATOM 135 CG GLU A 12 -2.978 4.021 5.108 1.00 0.00 C ATOM 136 CD GLU A 12 -4.342 4.425 4.584 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.479 4.592 3.354 1.00 0.00 O ATOM 138 OE2 GLU A 12 -5.272 4.575 5.404 1.00 0.00 O ATOM 0 H GLU A 12 0.642 5.149 3.262 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.267 4.376 5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.976 5.909 5.182 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.005 5.174 3.592 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.749 3.010 4.772 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.004 3.997 6.197 1.00 0.00 H new ATOM 145 N CYS A 13 -0.419 2.010 5.216 1.00 0.00 N ATOM 146 CA CYS A 13 -0.333 0.611 4.816 1.00 0.00 C ATOM 147 C CYS A 13 -1.592 0.180 4.068 1.00 0.00 C ATOM 148 O CYS A 13 -2.638 0.820 4.172 1.00 0.00 O ATOM 149 CB CYS A 13 -0.126 -0.280 6.042 1.00 0.00 C ATOM 150 SG CYS A 13 0.197 -2.029 5.645 1.00 0.00 S ATOM 0 H CYS A 13 -0.522 2.156 6.220 1.00 0.00 H new ATOM 0 HA CYS A 13 0.521 0.503 4.147 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.709 0.110 6.624 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.011 -0.220 6.675 1.00 0.00 H new ATOM 0 HG CYS A 13 1.251 -2.433 6.290 1.00 0.00 H new ATOM 155 N SER A 14 -1.482 -0.909 3.315 1.00 0.00 N ATOM 156 CA SER A 14 -2.610 -1.424 2.546 1.00 0.00 C ATOM 157 C SER A 14 -3.107 -2.743 3.129 1.00 0.00 C ATOM 158 O SER A 14 -4.268 -3.112 2.954 1.00 0.00 O ATOM 159 CB SER A 14 -2.210 -1.619 1.082 1.00 0.00 C ATOM 160 OG SER A 14 -3.325 -2.001 0.296 1.00 0.00 O ATOM 0 H SER A 14 -0.624 -1.452 3.220 1.00 0.00 H new ATOM 0 HA SER A 14 -3.418 -0.695 2.600 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.785 -0.694 0.691 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.434 -2.381 1.012 1.00 0.00 H new ATOM 0 HG SER A 14 -3.044 -2.118 -0.636 1.00 0.00 H new ATOM 166 N GLU A 15 -2.219 -3.449 3.823 1.00 0.00 N ATOM 167 CA GLU A 15 -2.568 -4.728 4.431 1.00 0.00 C ATOM 168 C GLU A 15 -3.493 -4.527 5.628 1.00 0.00 C ATOM 169 O GLU A 15 -4.613 -5.036 5.654 1.00 0.00 O ATOM 170 CB GLU A 15 -1.304 -5.471 4.868 1.00 0.00 C ATOM 171 CG GLU A 15 -0.548 -6.115 3.717 1.00 0.00 C ATOM 172 CD GLU A 15 0.470 -5.181 3.093 1.00 0.00 C ATOM 173 OE1 GLU A 15 1.326 -4.655 3.836 1.00 0.00 O ATOM 174 OE2 GLU A 15 0.412 -4.975 1.863 1.00 0.00 O ATOM 0 H GLU A 15 -1.254 -3.157 3.978 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.093 -5.325 3.685 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.642 -4.774 5.382 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.577 -6.242 5.589 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.041 -7.011 4.076 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.258 -6.434 2.954 1.00 0.00 H new ATOM 181 N CYS A 16 -3.014 -3.781 6.619 1.00 0.00 N ATOM 182 CA CYS A 16 -3.796 -3.513 7.820 1.00 0.00 C ATOM 183 C CYS A 16 -4.525 -2.177 7.707 1.00 0.00 C ATOM 184 O CYS A 16 -5.699 -2.067 8.057 1.00 0.00 O ATOM 185 CB CYS A 16 -2.889 -3.509 9.053 1.00 0.00 C ATOM 186 SG CYS A 16 -1.527 -2.302 8.971 1.00 0.00 S ATOM 0 H CYS A 16 -2.089 -3.352 6.614 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.538 -4.304 7.925 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.494 -3.299 9.935 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.469 -4.506 9.185 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.975 -2.350 7.795 1.00 0.00 H new ATOM 191 N GLY A 17 -3.818 -1.163 7.216 1.00 0.00 N ATOM 192 CA GLY A 17 -4.414 0.152 7.065 1.00 0.00 C ATOM 193 C GLY A 17 -3.844 1.162 8.042 1.00 0.00 C ATOM 194 O GLY A 17 -4.500 2.146 8.382 1.00 0.00 O ATOM 0 H GLY A 17 -2.844 -1.229 6.920 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.254 0.506 6.047 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.492 0.078 7.211 1.00 0.00 H new ATOM 198 N LYS A 18 -2.620 0.918 8.495 1.00 0.00 N ATOM 199 CA LYS A 18 -1.960 1.812 9.439 1.00 0.00 C ATOM 200 C LYS A 18 -1.457 3.069 8.737 1.00 0.00 C ATOM 201 O LYS A 18 -1.440 3.140 7.508 1.00 0.00 O ATOM 202 CB LYS A 18 -0.794 1.096 10.123 1.00 0.00 C ATOM 203 CG LYS A 18 -1.190 0.366 11.395 1.00 0.00 C ATOM 204 CD LYS A 18 -0.078 -0.548 11.883 1.00 0.00 C ATOM 205 CE LYS A 18 -0.133 -0.736 13.391 1.00 0.00 C ATOM 206 NZ LYS A 18 0.362 0.466 14.118 1.00 0.00 N ATOM 0 H LYS A 18 -2.064 0.107 8.223 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.690 2.105 10.193 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.358 0.382 9.425 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.019 1.825 10.359 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.433 1.092 12.171 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.091 -0.220 11.214 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.160 -1.517 11.391 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.888 -0.129 11.602 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.159 -0.947 13.694 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.466 -1.602 13.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.501 0.232 15.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.266 0.773 13.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.335 1.233 14.035 1.00 0.00 H new ATOM 220 N ALA A 19 -1.047 4.058 9.524 1.00 0.00 N ATOM 221 CA ALA A 19 -0.540 5.310 8.977 1.00 0.00 C ATOM 222 C ALA A 19 0.671 5.802 9.763 1.00 0.00 C ATOM 223 O ALA A 19 0.627 5.909 10.989 1.00 0.00 O ATOM 224 CB ALA A 19 -1.635 6.367 8.976 1.00 0.00 C ATOM 0 H ALA A 19 -1.056 4.016 10.543 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.224 5.128 7.950 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.243 7.297 8.565 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.471 6.025 8.366 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.977 6.537 9.997 1.00 0.00 H new ATOM 230 N PHE A 20 1.752 6.099 9.050 1.00 0.00 N ATOM 231 CA PHE A 20 2.977 6.577 9.681 1.00 0.00 C ATOM 232 C PHE A 20 3.303 7.997 9.227 1.00 0.00 C ATOM 233 O PHE A 20 2.748 8.490 8.246 1.00 0.00 O ATOM 234 CB PHE A 20 4.144 5.644 9.352 1.00 0.00 C ATOM 235 CG PHE A 20 3.922 4.227 9.798 1.00 0.00 C ATOM 236 CD1 PHE A 20 3.065 3.393 9.099 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.571 3.730 10.917 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.859 2.088 9.506 1.00 0.00 C ATOM 239 CE2 PHE A 20 4.369 2.426 11.329 1.00 0.00 C ATOM 240 CZ PHE A 20 3.511 1.605 10.624 1.00 0.00 C ATOM 0 H PHE A 20 1.805 6.017 8.035 1.00 0.00 H new ATOM 0 HA PHE A 20 2.821 6.585 10.760 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.315 5.655 8.276 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.049 6.027 9.823 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.552 3.767 8.225 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.242 4.368 11.473 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.190 1.447 8.951 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.882 2.049 12.202 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.350 0.587 10.946 1.00 0.00 H new ATOM 250 N ASN A 21 4.207 8.650 9.950 1.00 0.00 N ATOM 251 CA ASN A 21 4.607 10.014 9.623 1.00 0.00 C ATOM 252 C ASN A 21 5.760 10.018 8.624 1.00 0.00 C ATOM 253 O ASN A 21 5.837 10.884 7.753 1.00 0.00 O ATOM 254 CB ASN A 21 5.015 10.766 10.892 1.00 0.00 C ATOM 255 CG ASN A 21 4.923 12.271 10.727 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.950 12.895 11.150 1.00 0.00 O ATOM 257 ND2 ASN A 21 5.939 12.861 10.109 1.00 0.00 N ATOM 0 H ASN A 21 4.676 8.257 10.766 1.00 0.00 H new ATOM 0 HA ASN A 21 3.754 10.517 9.168 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.375 10.454 11.718 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.036 10.494 11.160 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.933 13.871 9.969 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.725 12.304 9.775 1.00 0.00 H new ATOM 264 N ARG A 22 6.655 9.044 8.757 1.00 0.00 N ATOM 265 CA ARG A 22 7.804 8.936 7.867 1.00 0.00 C ATOM 266 C ARG A 22 7.676 7.715 6.960 1.00 0.00 C ATOM 267 O ARG A 22 7.004 6.742 7.302 1.00 0.00 O ATOM 268 CB ARG A 22 9.098 8.848 8.678 1.00 0.00 C ATOM 269 CG ARG A 22 9.462 10.142 9.387 1.00 0.00 C ATOM 270 CD ARG A 22 10.386 9.890 10.568 1.00 0.00 C ATOM 271 NE ARG A 22 10.488 11.056 11.442 1.00 0.00 N ATOM 272 CZ ARG A 22 9.509 11.462 12.243 1.00 0.00 C ATOM 273 NH1 ARG A 22 8.361 10.799 12.280 1.00 0.00 N ATOM 274 NH2 ARG A 22 9.677 12.532 13.009 1.00 0.00 N ATOM 0 H ARG A 22 6.606 8.319 9.473 1.00 0.00 H new ATOM 0 HA ARG A 22 7.834 9.830 7.243 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.000 8.054 9.418 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.915 8.566 8.014 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.946 10.820 8.684 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.554 10.636 9.733 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.018 9.039 11.141 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.378 9.623 10.202 1.00 0.00 H new ATOM 0 HE ARG A 22 11.359 11.588 11.437 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.228 9.976 11.693 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.611 11.112 12.896 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.559 13.044 12.983 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.924 12.843 13.623 1.00 0.00 H new ATOM 288 N LYS A 23 8.324 7.775 5.802 1.00 0.00 N ATOM 289 CA LYS A 23 8.285 6.676 4.845 1.00 0.00 C ATOM 290 C LYS A 23 8.971 5.437 5.410 1.00 0.00 C ATOM 291 O LYS A 23 8.371 4.365 5.490 1.00 0.00 O ATOM 292 CB LYS A 23 8.956 7.089 3.533 1.00 0.00 C ATOM 293 CG LYS A 23 8.793 6.071 2.418 1.00 0.00 C ATOM 294 CD LYS A 23 9.348 6.590 1.103 1.00 0.00 C ATOM 295 CE LYS A 23 9.354 5.508 0.034 1.00 0.00 C ATOM 296 NZ LYS A 23 9.194 6.077 -1.333 1.00 0.00 N ATOM 0 H LYS A 23 8.883 8.574 5.503 1.00 0.00 H new ATOM 0 HA LYS A 23 7.240 6.435 4.651 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.540 8.042 3.207 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.019 7.250 3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.304 5.147 2.690 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.737 5.828 2.298 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.750 7.435 0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.363 6.958 1.255 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.289 4.950 0.088 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.548 4.800 0.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.203 5.308 -2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.290 6.588 -1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.977 6.733 -1.530 1.00 0.00 H new ATOM 310 N ASP A 24 10.230 5.591 5.804 1.00 0.00 N ATOM 311 CA ASP A 24 10.997 4.485 6.365 1.00 0.00 C ATOM 312 C ASP A 24 10.175 3.724 7.401 1.00 0.00 C ATOM 313 O ASP A 24 10.168 2.493 7.418 1.00 0.00 O ATOM 314 CB ASP A 24 12.288 5.002 7.001 1.00 0.00 C ATOM 315 CG ASP A 24 13.052 5.936 6.083 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.072 5.680 4.861 1.00 0.00 O ATOM 317 OD2 ASP A 24 13.631 6.921 6.586 1.00 0.00 O ATOM 0 H ASP A 24 10.741 6.472 5.745 1.00 0.00 H new ATOM 0 HA ASP A 24 11.249 3.802 5.554 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.049 5.523 7.928 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.923 4.157 7.265 1.00 0.00 H new ATOM 322 N GLN A 25 9.484 4.465 8.261 1.00 0.00 N ATOM 323 CA GLN A 25 8.661 3.859 9.301 1.00 0.00 C ATOM 324 C GLN A 25 7.687 2.848 8.704 1.00 0.00 C ATOM 325 O GLN A 25 7.585 1.715 9.175 1.00 0.00 O ATOM 326 CB GLN A 25 7.891 4.938 10.064 1.00 0.00 C ATOM 327 CG GLN A 25 8.656 5.511 11.246 1.00 0.00 C ATOM 328 CD GLN A 25 7.743 6.097 12.304 1.00 0.00 C ATOM 329 OE1 GLN A 25 6.815 5.438 12.774 1.00 0.00 O ATOM 330 NE2 GLN A 25 8.001 7.343 12.685 1.00 0.00 N ATOM 0 H GLN A 25 9.478 5.485 8.258 1.00 0.00 H new ATOM 0 HA GLN A 25 9.321 3.335 9.993 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.640 5.747 9.378 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.950 4.518 10.420 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.267 4.727 11.693 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.338 6.284 10.892 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.781 7.852 12.269 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.420 7.790 13.394 1.00 0.00 H new ATOM 339 N LEU A 26 6.972 3.266 7.665 1.00 0.00 N ATOM 340 CA LEU A 26 6.005 2.397 7.002 1.00 0.00 C ATOM 341 C LEU A 26 6.698 1.197 6.365 1.00 0.00 C ATOM 342 O LEU A 26 6.238 0.062 6.493 1.00 0.00 O ATOM 343 CB LEU A 26 5.232 3.179 5.939 1.00 0.00 C ATOM 344 CG LEU A 26 4.400 2.344 4.965 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.229 1.694 5.685 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.907 3.205 3.811 1.00 0.00 C ATOM 0 H LEU A 26 7.043 4.201 7.263 1.00 0.00 H new ATOM 0 HA LEU A 26 5.306 2.031 7.754 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.568 3.881 6.444 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.943 3.771 5.363 1.00 0.00 H new ATOM 0 HG LEU A 26 5.034 1.555 4.559 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.648 1.104 4.976 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.604 1.045 6.476 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.595 2.467 6.119 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.317 2.594 3.128 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.290 4.015 4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.761 3.623 3.278 1.00 0.00 H new ATOM 358 N ILE A 27 7.807 1.456 5.680 1.00 0.00 N ATOM 359 CA ILE A 27 8.565 0.397 5.025 1.00 0.00 C ATOM 360 C ILE A 27 8.958 -0.691 6.018 1.00 0.00 C ATOM 361 O ILE A 27 8.678 -1.871 5.805 1.00 0.00 O ATOM 362 CB ILE A 27 9.837 0.948 4.354 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.473 2.009 3.314 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.628 -0.182 3.712 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.669 2.567 2.576 1.00 0.00 C ATOM 0 H ILE A 27 8.200 2.390 5.564 1.00 0.00 H new ATOM 0 HA ILE A 27 7.916 -0.029 4.260 1.00 0.00 H new ATOM 0 HB ILE A 27 10.460 1.414 5.117 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.781 1.576 2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.948 2.826 3.809 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.524 0.223 3.242 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.914 -0.905 4.475 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.013 -0.674 2.958 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.336 3.313 1.855 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.352 3.030 3.288 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.182 1.760 2.052 1.00 0.00 H new ATOM 377 N SER A 28 9.607 -0.287 7.105 1.00 0.00 N ATOM 378 CA SER A 28 10.041 -1.228 8.131 1.00 0.00 C ATOM 379 C SER A 28 8.849 -1.980 8.717 1.00 0.00 C ATOM 380 O SER A 28 8.974 -3.129 9.144 1.00 0.00 O ATOM 381 CB SER A 28 10.791 -0.493 9.243 1.00 0.00 C ATOM 382 OG SER A 28 11.320 -1.405 10.191 1.00 0.00 O ATOM 0 H SER A 28 9.844 0.686 7.298 1.00 0.00 H new ATOM 0 HA SER A 28 10.712 -1.950 7.666 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.599 0.098 8.812 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.117 0.204 9.741 1.00 0.00 H new ATOM 0 HG SER A 28 11.796 -0.910 10.890 1.00 0.00 H new ATOM 388 N HIS A 29 7.694 -1.323 8.735 1.00 0.00 N ATOM 389 CA HIS A 29 6.478 -1.929 9.268 1.00 0.00 C ATOM 390 C HIS A 29 5.937 -2.989 8.314 1.00 0.00 C ATOM 391 O HIS A 29 5.595 -4.096 8.732 1.00 0.00 O ATOM 392 CB HIS A 29 5.415 -0.858 9.514 1.00 0.00 C ATOM 393 CG HIS A 29 4.013 -1.376 9.436 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.418 -2.094 10.452 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.085 -1.276 8.455 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.186 -2.415 10.099 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.959 -1.930 8.892 1.00 0.00 N ATOM 0 H HIS A 29 7.574 -0.372 8.387 1.00 0.00 H new ATOM 0 HA HIS A 29 6.725 -2.409 10.215 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.576 -0.417 10.498 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.540 -0.060 8.783 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.207 -0.775 7.506 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.484 -2.978 10.696 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.089 -2.026 8.369 1.00 0.00 H new ATOM 405 N GLN A 30 5.860 -2.643 7.033 1.00 0.00 N ATOM 406 CA GLN A 30 5.359 -3.566 6.021 1.00 0.00 C ATOM 407 C GLN A 30 5.976 -4.950 6.193 1.00 0.00 C ATOM 408 O GLN A 30 5.339 -5.964 5.907 1.00 0.00 O ATOM 409 CB GLN A 30 5.658 -3.031 4.620 1.00 0.00 C ATOM 410 CG GLN A 30 4.653 -2.000 4.134 1.00 0.00 C ATOM 411 CD GLN A 30 4.886 -1.590 2.694 1.00 0.00 C ATOM 412 OE1 GLN A 30 6.024 -1.549 2.225 1.00 0.00 O ATOM 413 NE2 GLN A 30 3.808 -1.284 1.982 1.00 0.00 N ATOM 0 H GLN A 30 6.138 -1.731 6.671 1.00 0.00 H new ATOM 0 HA GLN A 30 4.280 -3.652 6.146 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.653 -2.586 4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.678 -3.865 3.919 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.646 -2.405 4.234 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.706 -1.118 4.772 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.884 -1.331 2.410 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.904 -1.002 1.007 1.00 0.00 H new ATOM 422 N ARG A 31 7.219 -4.984 6.662 1.00 0.00 N ATOM 423 CA ARG A 31 7.922 -6.244 6.870 1.00 0.00 C ATOM 424 C ARG A 31 7.041 -7.242 7.615 1.00 0.00 C ATOM 425 O ARG A 31 7.080 -8.444 7.348 1.00 0.00 O ATOM 426 CB ARG A 31 9.216 -6.008 7.652 1.00 0.00 C ATOM 427 CG ARG A 31 10.214 -5.123 6.923 1.00 0.00 C ATOM 428 CD ARG A 31 11.645 -5.460 7.312 1.00 0.00 C ATOM 429 NE ARG A 31 11.874 -5.303 8.746 1.00 0.00 N ATOM 430 CZ ARG A 31 12.855 -5.909 9.405 1.00 0.00 C ATOM 431 NH1 ARG A 31 13.695 -6.708 8.761 1.00 0.00 N ATOM 432 NH2 ARG A 31 12.999 -5.716 10.710 1.00 0.00 N ATOM 0 H ARG A 31 7.760 -4.154 6.905 1.00 0.00 H new ATOM 0 HA ARG A 31 8.166 -6.660 5.892 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.973 -5.553 8.612 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.683 -6.970 7.864 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.090 -5.243 5.847 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.010 -4.077 7.152 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.868 -6.486 7.020 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.331 -4.816 6.763 1.00 0.00 H new ATOM 0 HE ARG A 31 11.246 -4.694 9.270 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.588 -6.858 7.758 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.448 -7.172 9.269 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.356 -5.101 11.209 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.753 -6.182 11.214 1.00 0.00 H new ATOM 446 N THR A 32 6.245 -6.737 8.553 1.00 0.00 N ATOM 447 CA THR A 32 5.356 -7.583 9.338 1.00 0.00 C ATOM 448 C THR A 32 4.445 -8.409 8.437 1.00 0.00 C ATOM 449 O THR A 32 4.171 -9.576 8.716 1.00 0.00 O ATOM 450 CB THR A 32 4.488 -6.748 10.299 1.00 0.00 C ATOM 451 OG1 THR A 32 3.643 -5.865 9.553 1.00 0.00 O ATOM 452 CG2 THR A 32 5.359 -5.941 11.250 1.00 0.00 C ATOM 0 H THR A 32 6.198 -5.745 8.787 1.00 0.00 H new ATOM 0 HA THR A 32 5.990 -8.252 9.921 1.00 0.00 H new ATOM 0 HB THR A 32 3.873 -7.431 10.885 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.185 -5.150 9.158 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.725 -5.359 11.919 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.981 -6.617 11.836 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.996 -5.267 10.677 1.00 0.00 H new ATOM 460 N HIS A 33 3.978 -7.795 7.354 1.00 0.00 N ATOM 461 CA HIS A 33 3.097 -8.475 6.410 1.00 0.00 C ATOM 462 C HIS A 33 3.906 -9.270 5.390 1.00 0.00 C ATOM 463 O HIS A 33 3.455 -9.498 4.268 1.00 0.00 O ATOM 464 CB HIS A 33 2.204 -7.462 5.693 1.00 0.00 C ATOM 465 CG HIS A 33 1.465 -6.551 6.623 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.545 -7.003 7.546 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.515 -5.207 6.772 1.00 0.00 C ATOM 468 CE1 HIS A 33 0.059 -5.976 8.220 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.632 -4.874 7.770 1.00 0.00 N ATOM 0 H HIS A 33 4.195 -6.829 7.108 1.00 0.00 H new ATOM 0 HA HIS A 33 2.469 -9.168 6.970 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.817 -6.862 5.021 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.484 -7.998 5.075 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.134 -4.523 6.210 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.681 -6.028 9.005 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.449 -3.929 8.109 1.00 0.00 H new