USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=6 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 110:sc= -1.44 USER MOD Set 1.2: A 16 CYS SG : rot -59:sc= -1.4 USER MOD Set 1.3: A 29 HIS : no HD1:sc= 0.102 X(o=-6.2,f=-5.9) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -3.44! K(o=-6.2!,f=-4.7) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -52:sc= 0.0688 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc=-0.000163 K(o=-0.00016,f=-0.59) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.03 K(o=-1,f=-0.36) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc=-0.00889 K(o=-0.0089,f=-2.8!) USER MOD Single : A 32 THR OG1 : rot -72:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.219 10.875 4.577 1.00 0.00 N ATOM 96 CA PRO A 10 1.650 10.585 3.206 1.00 0.00 C ATOM 97 C PRO A 10 2.075 9.132 3.027 1.00 0.00 C ATOM 98 O PRO A 10 2.427 8.709 1.925 1.00 0.00 O ATOM 99 CB PRO A 10 2.845 11.521 3.005 1.00 0.00 C ATOM 100 CG PRO A 10 3.368 11.767 4.378 1.00 0.00 C ATOM 101 CD PRO A 10 2.171 11.744 5.288 1.00 0.00 C ATOM 0 HA PRO A 10 0.846 10.736 2.485 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.603 11.064 2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.543 12.451 2.524 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.090 11.002 4.663 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.882 12.727 4.434 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.421 11.346 6.271 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.765 12.743 5.443 1.00 0.00 H new ATOM 109 N TYR A 11 2.039 8.371 4.115 1.00 0.00 N ATOM 110 CA TYR A 11 2.422 6.965 4.078 1.00 0.00 C ATOM 111 C TYR A 11 1.466 6.118 4.911 1.00 0.00 C ATOM 112 O TYR A 11 1.398 6.259 6.132 1.00 0.00 O ATOM 113 CB TYR A 11 3.854 6.791 4.589 1.00 0.00 C ATOM 114 CG TYR A 11 4.820 7.819 4.045 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.240 7.773 2.721 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.313 8.835 4.854 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.124 8.709 2.219 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.196 9.776 4.360 1.00 0.00 C ATOM 119 CZ TYR A 11 6.598 9.709 3.043 1.00 0.00 C ATOM 120 OH TYR A 11 7.478 10.644 2.548 1.00 0.00 O ATOM 0 H TYR A 11 1.748 8.705 5.034 1.00 0.00 H new ATOM 0 HA TYR A 11 2.369 6.627 3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.852 6.847 5.678 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.208 5.795 4.322 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.869 6.992 2.073 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.001 8.890 5.886 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.442 8.658 1.188 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.569 10.560 5.002 1.00 0.00 H new ATOM 0 HH TYR A 11 7.714 11.279 3.256 1.00 0.00 H new ATOM 130 N GLU A 12 0.730 5.236 4.242 1.00 0.00 N ATOM 131 CA GLU A 12 -0.222 4.365 4.920 1.00 0.00 C ATOM 132 C GLU A 12 -0.084 2.925 4.435 1.00 0.00 C ATOM 133 O GLU A 12 0.173 2.676 3.257 1.00 0.00 O ATOM 134 CB GLU A 12 -1.652 4.858 4.689 1.00 0.00 C ATOM 135 CG GLU A 12 -2.716 3.897 5.192 1.00 0.00 C ATOM 136 CD GLU A 12 -4.124 4.396 4.931 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.295 5.618 4.741 1.00 0.00 O ATOM 138 OE2 GLU A 12 -5.055 3.564 4.917 1.00 0.00 O ATOM 0 H GLU A 12 0.775 5.106 3.231 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.004 4.393 5.988 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.780 5.820 5.185 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.801 5.026 3.623 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.583 2.929 4.710 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.582 3.741 6.263 1.00 0.00 H new ATOM 145 N CYS A 13 -0.256 1.979 5.353 1.00 0.00 N ATOM 146 CA CYS A 13 -0.149 0.563 5.021 1.00 0.00 C ATOM 147 C CYS A 13 -1.447 0.050 4.403 1.00 0.00 C ATOM 148 O CYS A 13 -2.513 0.136 5.013 1.00 0.00 O ATOM 149 CB CYS A 13 0.190 -0.251 6.271 1.00 0.00 C ATOM 150 SG CYS A 13 0.501 -2.016 5.947 1.00 0.00 S ATOM 0 H CYS A 13 -0.470 2.168 6.332 1.00 0.00 H new ATOM 0 HA CYS A 13 0.652 0.446 4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.071 0.181 6.745 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.631 -0.162 6.983 1.00 0.00 H new ATOM 0 HG CYS A 13 1.763 -2.273 6.120 1.00 0.00 H new ATOM 155 N SER A 14 -1.348 -0.484 3.190 1.00 0.00 N ATOM 156 CA SER A 14 -2.514 -1.007 2.488 1.00 0.00 C ATOM 157 C SER A 14 -2.730 -2.481 2.817 1.00 0.00 C ATOM 158 O SER A 14 -3.371 -3.209 2.060 1.00 0.00 O ATOM 159 CB SER A 14 -2.348 -0.830 0.977 1.00 0.00 C ATOM 160 OG SER A 14 -3.603 -0.854 0.320 1.00 0.00 O ATOM 0 H SER A 14 -0.473 -0.566 2.673 1.00 0.00 H new ATOM 0 HA SER A 14 -3.388 -0.446 2.819 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.844 0.115 0.771 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.712 -1.623 0.582 1.00 0.00 H new ATOM 0 HG SER A 14 -4.095 -1.659 0.585 1.00 0.00 H new ATOM 166 N GLU A 15 -2.189 -2.913 3.953 1.00 0.00 N ATOM 167 CA GLU A 15 -2.322 -4.300 4.382 1.00 0.00 C ATOM 168 C GLU A 15 -3.158 -4.398 5.655 1.00 0.00 C ATOM 169 O GLU A 15 -3.959 -5.319 5.815 1.00 0.00 O ATOM 170 CB GLU A 15 -0.942 -4.918 4.617 1.00 0.00 C ATOM 171 CG GLU A 15 -0.034 -4.861 3.400 1.00 0.00 C ATOM 172 CD GLU A 15 -0.232 -6.041 2.469 1.00 0.00 C ATOM 173 OE1 GLU A 15 -1.359 -6.210 1.957 1.00 0.00 O ATOM 174 OE2 GLU A 15 0.739 -6.796 2.252 1.00 0.00 O ATOM 0 H GLU A 15 -1.655 -2.323 4.591 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.830 -4.851 3.591 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.458 -4.401 5.445 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.066 -5.958 4.919 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.222 -3.937 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.005 -4.832 3.728 1.00 0.00 H new ATOM 181 N CYS A 16 -2.966 -3.441 6.557 1.00 0.00 N ATOM 182 CA CYS A 16 -3.701 -3.419 7.816 1.00 0.00 C ATOM 183 C CYS A 16 -4.469 -2.110 7.974 1.00 0.00 C ATOM 184 O CYS A 16 -5.606 -2.098 8.444 1.00 0.00 O ATOM 185 CB CYS A 16 -2.742 -3.605 8.994 1.00 0.00 C ATOM 186 SG CYS A 16 -1.538 -2.252 9.194 1.00 0.00 S ATOM 0 H CYS A 16 -2.308 -2.671 6.439 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.416 -4.241 7.805 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.324 -3.698 9.911 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.201 -4.542 8.864 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.826 -2.142 8.112 1.00 0.00 H new ATOM 191 N GLY A 17 -3.839 -1.008 7.576 1.00 0.00 N ATOM 192 CA GLY A 17 -4.478 0.290 7.681 1.00 0.00 C ATOM 193 C GLY A 17 -3.765 1.211 8.651 1.00 0.00 C ATOM 194 O GLY A 17 -4.379 2.098 9.244 1.00 0.00 O ATOM 0 H GLY A 17 -2.898 -0.992 7.183 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.508 0.757 6.697 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.511 0.158 8.003 1.00 0.00 H new ATOM 198 N LYS A 18 -2.463 1.001 8.815 1.00 0.00 N ATOM 199 CA LYS A 18 -1.663 1.818 9.720 1.00 0.00 C ATOM 200 C LYS A 18 -1.061 3.012 8.986 1.00 0.00 C ATOM 201 O LYS A 18 -0.336 2.849 8.005 1.00 0.00 O ATOM 202 CB LYS A 18 -0.549 0.978 10.349 1.00 0.00 C ATOM 203 CG LYS A 18 -0.160 1.432 11.745 1.00 0.00 C ATOM 204 CD LYS A 18 -0.980 0.723 12.810 1.00 0.00 C ATOM 205 CE LYS A 18 -0.990 1.503 14.116 1.00 0.00 C ATOM 206 NZ LYS A 18 -1.891 0.881 15.126 1.00 0.00 N ATOM 0 H LYS A 18 -1.939 0.271 8.332 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.318 2.190 10.508 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.870 -0.063 10.391 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.330 1.015 9.706 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.900 1.237 11.910 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.303 2.509 11.831 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.002 0.591 12.456 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.571 -0.273 12.983 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.023 1.555 14.516 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.310 2.527 13.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.870 1.442 16.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.862 0.854 14.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.570 -0.088 15.327 1.00 0.00 H new ATOM 220 N ALA A 19 -1.366 4.213 9.468 1.00 0.00 N ATOM 221 CA ALA A 19 -0.852 5.433 8.860 1.00 0.00 C ATOM 222 C ALA A 19 0.356 5.961 9.626 1.00 0.00 C ATOM 223 O ALA A 19 0.307 6.129 10.845 1.00 0.00 O ATOM 224 CB ALA A 19 -1.943 6.492 8.798 1.00 0.00 C ATOM 0 H ALA A 19 -1.967 4.366 10.278 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.532 5.197 7.845 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.545 7.398 8.341 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.777 6.121 8.201 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.290 6.716 9.807 1.00 0.00 H new ATOM 230 N PHE A 20 1.441 6.222 8.903 1.00 0.00 N ATOM 231 CA PHE A 20 2.664 6.729 9.515 1.00 0.00 C ATOM 232 C PHE A 20 3.068 8.064 8.897 1.00 0.00 C ATOM 233 O PHE A 20 2.614 8.419 7.810 1.00 0.00 O ATOM 234 CB PHE A 20 3.798 5.715 9.355 1.00 0.00 C ATOM 235 CG PHE A 20 3.408 4.315 9.732 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.756 3.495 8.825 1.00 0.00 C ATOM 237 CD2 PHE A 20 3.694 3.818 10.993 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.396 2.206 9.168 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.337 2.529 11.342 1.00 0.00 C ATOM 240 CZ PHE A 20 2.686 1.722 10.429 1.00 0.00 C ATOM 0 H PHE A 20 1.498 6.091 7.893 1.00 0.00 H new ATOM 0 HA PHE A 20 2.472 6.884 10.577 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.138 5.722 8.319 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.642 6.026 9.970 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.526 3.868 7.838 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.202 4.445 11.711 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.888 1.578 8.451 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.567 2.153 12.328 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.405 0.715 10.700 1.00 0.00 H new ATOM 250 N ASN A 21 3.924 8.799 9.598 1.00 0.00 N ATOM 251 CA ASN A 21 4.390 10.096 9.119 1.00 0.00 C ATOM 252 C ASN A 21 5.666 9.946 8.297 1.00 0.00 C ATOM 253 O ASN A 21 5.842 10.615 7.278 1.00 0.00 O ATOM 254 CB ASN A 21 4.637 11.040 10.298 1.00 0.00 C ATOM 255 CG ASN A 21 4.644 12.497 9.880 1.00 0.00 C ATOM 256 OD1 ASN A 21 5.500 12.929 9.107 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.688 13.264 10.390 1.00 0.00 N ATOM 0 H ASN A 21 4.310 8.519 10.500 1.00 0.00 H new ATOM 0 HA ASN A 21 3.615 10.519 8.480 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.865 10.885 11.052 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.591 10.794 10.763 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.643 14.253 10.145 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.999 12.864 11.027 1.00 0.00 H new ATOM 264 N ARG A 22 6.553 9.064 8.746 1.00 0.00 N ATOM 265 CA ARG A 22 7.813 8.826 8.052 1.00 0.00 C ATOM 266 C ARG A 22 7.747 7.542 7.230 1.00 0.00 C ATOM 267 O ARG A 22 7.418 6.476 7.749 1.00 0.00 O ATOM 268 CB ARG A 22 8.964 8.743 9.056 1.00 0.00 C ATOM 269 CG ARG A 22 9.383 10.092 9.616 1.00 0.00 C ATOM 270 CD ARG A 22 10.049 10.953 8.554 1.00 0.00 C ATOM 271 NE ARG A 22 10.401 12.276 9.064 1.00 0.00 N ATOM 272 CZ ARG A 22 11.519 12.532 9.735 1.00 0.00 C ATOM 273 NH1 ARG A 22 12.389 11.561 9.975 1.00 0.00 N ATOM 274 NH2 ARG A 22 11.768 13.762 10.166 1.00 0.00 N ATOM 0 H ARG A 22 6.422 8.502 9.587 1.00 0.00 H new ATOM 0 HA ARG A 22 7.990 9.662 7.375 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.670 8.093 9.880 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.823 8.277 8.573 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.509 10.610 10.011 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.070 9.944 10.449 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.948 10.453 8.193 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.379 11.060 7.701 1.00 0.00 H new ATOM 0 HE ARG A 22 9.753 13.045 8.896 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.201 10.615 9.644 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.246 11.760 10.490 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.101 14.512 9.982 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.626 13.958 10.681 1.00 0.00 H new ATOM 288 N LYS A 23 8.062 7.653 5.944 1.00 0.00 N ATOM 289 CA LYS A 23 8.039 6.503 5.048 1.00 0.00 C ATOM 290 C LYS A 23 8.807 5.330 5.650 1.00 0.00 C ATOM 291 O LYS A 23 8.281 4.222 5.758 1.00 0.00 O ATOM 292 CB LYS A 23 8.640 6.876 3.691 1.00 0.00 C ATOM 293 CG LYS A 23 8.261 5.918 2.575 1.00 0.00 C ATOM 294 CD LYS A 23 8.986 6.253 1.282 1.00 0.00 C ATOM 295 CE LYS A 23 10.443 5.821 1.331 1.00 0.00 C ATOM 296 NZ LYS A 23 11.309 6.693 0.490 1.00 0.00 N ATOM 0 H LYS A 23 8.336 8.529 5.499 1.00 0.00 H new ATOM 0 HA LYS A 23 7.000 6.203 4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.314 7.881 3.422 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.726 6.906 3.780 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.500 4.897 2.873 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.184 5.958 2.410 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.488 5.761 0.447 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.930 7.326 1.100 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.795 5.846 2.362 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.527 4.789 0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.294 6.366 0.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.990 6.649 -0.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.249 7.674 0.830 1.00 0.00 H new ATOM 310 N ASP A 24 10.051 5.582 6.042 1.00 0.00 N ATOM 311 CA ASP A 24 10.890 4.547 6.636 1.00 0.00 C ATOM 312 C ASP A 24 10.119 3.765 7.695 1.00 0.00 C ATOM 313 O ASP A 24 10.157 2.535 7.721 1.00 0.00 O ATOM 314 CB ASP A 24 12.143 5.169 7.254 1.00 0.00 C ATOM 315 CG ASP A 24 13.233 4.146 7.504 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.145 3.421 8.517 1.00 0.00 O ATOM 317 OD2 ASP A 24 14.176 4.071 6.688 1.00 0.00 O ATOM 0 H ASP A 24 10.501 6.494 5.959 1.00 0.00 H new ATOM 0 HA ASP A 24 11.188 3.857 5.846 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.523 5.947 6.592 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.879 5.652 8.195 1.00 0.00 H new ATOM 322 N GLN A 25 9.423 4.487 8.567 1.00 0.00 N ATOM 323 CA GLN A 25 8.646 3.860 9.630 1.00 0.00 C ATOM 324 C GLN A 25 7.650 2.857 9.056 1.00 0.00 C ATOM 325 O GLN A 25 7.471 1.765 9.597 1.00 0.00 O ATOM 326 CB GLN A 25 7.906 4.922 10.444 1.00 0.00 C ATOM 327 CG GLN A 25 8.818 5.750 11.336 1.00 0.00 C ATOM 328 CD GLN A 25 8.050 6.672 12.261 1.00 0.00 C ATOM 329 OE1 GLN A 25 7.117 6.248 12.944 1.00 0.00 O ATOM 330 NE2 GLN A 25 8.439 7.941 12.289 1.00 0.00 N ATOM 0 H GLN A 25 9.381 5.506 8.559 1.00 0.00 H new ATOM 0 HA GLN A 25 9.336 3.327 10.284 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.377 5.587 9.762 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.152 4.434 11.062 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.442 5.083 11.931 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.488 6.342 10.713 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.217 8.249 11.706 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.960 8.608 12.893 1.00 0.00 H new ATOM 339 N LEU A 26 7.003 3.235 7.959 1.00 0.00 N ATOM 340 CA LEU A 26 6.024 2.369 7.312 1.00 0.00 C ATOM 341 C LEU A 26 6.708 1.191 6.625 1.00 0.00 C ATOM 342 O LEU A 26 6.293 0.042 6.781 1.00 0.00 O ATOM 343 CB LEU A 26 5.206 3.163 6.292 1.00 0.00 C ATOM 344 CG LEU A 26 4.386 2.338 5.300 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.160 1.750 5.980 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.980 3.189 4.105 1.00 0.00 C ATOM 0 H LEU A 26 7.139 4.135 7.499 1.00 0.00 H new ATOM 0 HA LEU A 26 5.356 1.980 8.081 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.527 3.822 6.834 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.887 3.801 5.728 1.00 0.00 H new ATOM 0 HG LEU A 26 5.006 1.516 4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.589 1.166 5.258 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.473 1.106 6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.538 2.556 6.368 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.397 2.585 3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.379 4.032 4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.873 3.560 3.603 1.00 0.00 H new ATOM 358 N ILE A 27 7.760 1.484 5.868 1.00 0.00 N ATOM 359 CA ILE A 27 8.504 0.449 5.161 1.00 0.00 C ATOM 360 C ILE A 27 8.878 -0.695 6.096 1.00 0.00 C ATOM 361 O ILE A 27 8.530 -1.850 5.852 1.00 0.00 O ATOM 362 CB ILE A 27 9.785 1.014 4.521 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.438 2.122 3.524 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.569 -0.095 3.835 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.630 2.954 3.106 1.00 0.00 C ATOM 0 H ILE A 27 8.116 2.430 5.729 1.00 0.00 H new ATOM 0 HA ILE A 27 7.850 0.073 4.374 1.00 0.00 H new ATOM 0 HB ILE A 27 10.408 1.440 5.308 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.989 1.674 2.637 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.686 2.776 3.967 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.472 0.321 3.388 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.844 -0.854 4.568 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.954 -0.548 3.057 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.310 3.719 2.399 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.067 3.431 3.984 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.374 2.312 2.634 1.00 0.00 H new ATOM 377 N SER A 28 9.589 -0.366 7.170 1.00 0.00 N ATOM 378 CA SER A 28 10.013 -1.366 8.143 1.00 0.00 C ATOM 379 C SER A 28 8.815 -2.147 8.676 1.00 0.00 C ATOM 380 O SER A 28 8.898 -3.355 8.903 1.00 0.00 O ATOM 381 CB SER A 28 10.757 -0.699 9.301 1.00 0.00 C ATOM 382 OG SER A 28 12.137 -0.561 9.008 1.00 0.00 O ATOM 0 H SER A 28 9.884 0.586 7.388 1.00 0.00 H new ATOM 0 HA SER A 28 10.685 -2.062 7.642 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.324 0.282 9.499 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.632 -1.291 10.207 1.00 0.00 H new ATOM 0 HG SER A 28 12.590 -0.131 9.763 1.00 0.00 H new ATOM 388 N HIS A 29 7.702 -1.449 8.874 1.00 0.00 N ATOM 389 CA HIS A 29 6.486 -2.076 9.380 1.00 0.00 C ATOM 390 C HIS A 29 5.937 -3.084 8.376 1.00 0.00 C ATOM 391 O HIS A 29 5.616 -4.217 8.734 1.00 0.00 O ATOM 392 CB HIS A 29 5.428 -1.014 9.685 1.00 0.00 C ATOM 393 CG HIS A 29 4.029 -1.549 9.697 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.489 -2.221 10.773 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.057 -1.506 8.756 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.246 -2.569 10.493 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.959 -2.147 9.275 1.00 0.00 N ATOM 0 H HIS A 29 7.617 -0.449 8.692 1.00 0.00 H new ATOM 0 HA HIS A 29 6.735 -2.605 10.300 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.645 -0.565 10.654 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.498 -0.219 8.942 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.131 -1.052 7.779 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.578 -3.107 11.149 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.067 -2.276 8.797 1.00 0.00 H new ATOM 405 N GLN A 30 5.830 -2.664 7.120 1.00 0.00 N ATOM 406 CA GLN A 30 5.318 -3.531 6.065 1.00 0.00 C ATOM 407 C GLN A 30 5.963 -4.911 6.134 1.00 0.00 C ATOM 408 O GLN A 30 5.296 -5.929 5.947 1.00 0.00 O ATOM 409 CB GLN A 30 5.571 -2.904 4.693 1.00 0.00 C ATOM 410 CG GLN A 30 4.775 -1.632 4.449 1.00 0.00 C ATOM 411 CD GLN A 30 4.966 -1.085 3.048 1.00 0.00 C ATOM 412 OE1 GLN A 30 6.016 -0.529 2.724 1.00 0.00 O ATOM 413 NE2 GLN A 30 3.948 -1.238 2.208 1.00 0.00 N ATOM 0 H GLN A 30 6.091 -1.729 6.808 1.00 0.00 H new ATOM 0 HA GLN A 30 4.244 -3.645 6.212 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.634 -2.682 4.595 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.324 -3.631 3.919 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.717 -1.832 4.616 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.074 -0.876 5.174 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.096 -1.705 2.519 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.018 -0.888 1.252 1.00 0.00 H new ATOM 422 N ARG A 31 7.264 -4.938 6.403 1.00 0.00 N ATOM 423 CA ARG A 31 8.000 -6.193 6.495 1.00 0.00 C ATOM 424 C ARG A 31 7.128 -7.292 7.096 1.00 0.00 C ATOM 425 O ARG A 31 7.169 -8.442 6.658 1.00 0.00 O ATOM 426 CB ARG A 31 9.261 -6.009 7.340 1.00 0.00 C ATOM 427 CG ARG A 31 10.208 -4.949 6.800 1.00 0.00 C ATOM 428 CD ARG A 31 10.895 -5.414 5.526 1.00 0.00 C ATOM 429 NE ARG A 31 11.773 -6.557 5.763 1.00 0.00 N ATOM 430 CZ ARG A 31 12.204 -7.365 4.801 1.00 0.00 C ATOM 431 NH1 ARG A 31 11.841 -7.155 3.543 1.00 0.00 N ATOM 432 NH2 ARG A 31 13.001 -8.384 5.096 1.00 0.00 N ATOM 0 H ARG A 31 7.830 -4.105 6.561 1.00 0.00 H new ATOM 0 HA ARG A 31 8.287 -6.491 5.487 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.971 -5.741 8.356 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.790 -6.960 7.400 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.654 -4.031 6.602 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.959 -4.712 7.554 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.142 -5.683 4.786 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.475 -4.592 5.106 1.00 0.00 H new ATOM 0 HE ARG A 31 12.072 -6.745 6.720 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.230 -6.372 3.313 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.173 -7.777 2.806 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.283 -8.548 6.062 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.331 -9.004 4.356 1.00 0.00 H new ATOM 446 N THR A 32 6.338 -6.929 8.102 1.00 0.00 N ATOM 447 CA THR A 32 5.458 -7.883 8.764 1.00 0.00 C ATOM 448 C THR A 32 4.528 -8.560 7.764 1.00 0.00 C ATOM 449 O THR A 32 4.481 -9.787 7.675 1.00 0.00 O ATOM 450 CB THR A 32 4.611 -7.202 9.856 1.00 0.00 C ATOM 451 OG1 THR A 32 3.849 -6.132 9.288 1.00 0.00 O ATOM 452 CG2 THR A 32 5.496 -6.666 10.971 1.00 0.00 C ATOM 0 H THR A 32 6.290 -5.981 8.476 1.00 0.00 H new ATOM 0 HA THR A 32 6.098 -8.634 9.226 1.00 0.00 H new ATOM 0 HB THR A 32 3.934 -7.945 10.277 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.447 -5.389 9.061 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.876 -6.190 11.730 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.053 -7.488 11.421 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.194 -5.936 10.562 1.00 0.00 H new ATOM 460 N HIS A 33 3.788 -7.751 7.011 1.00 0.00 N ATOM 461 CA HIS A 33 2.859 -8.273 6.014 1.00 0.00 C ATOM 462 C HIS A 33 3.613 -8.903 4.846 1.00 0.00 C ATOM 463 O HIS A 33 3.446 -10.087 4.555 1.00 0.00 O ATOM 464 CB HIS A 33 1.946 -7.157 5.504 1.00 0.00 C ATOM 465 CG HIS A 33 1.250 -6.407 6.597 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.447 -7.019 7.537 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.241 -5.087 6.899 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.028 -6.108 8.368 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.439 -4.927 8.003 1.00 0.00 N ATOM 0 H HIS A 33 3.814 -6.733 7.072 1.00 0.00 H new ATOM 0 HA HIS A 33 2.250 -9.043 6.488 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.537 -6.457 4.913 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.199 -7.586 4.836 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.766 -4.305 6.370 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.686 -6.297 9.203 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.237 -4.041 8.466 1.00 0.00 H new