USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 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 120:sc= 0.0505 USER MOD Set 1.2: A 16 CYS SG : rot -52:sc= -0.0355 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.936 X(o=-0.84,f=-1.2) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.0796 K(o=-0.84,f=-1.8) 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+ 171:sc= 0 (180deg=-0.0362) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -122:sc= 0.243 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.156 K(o=-0.16,f=-2!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 32 THR OG1 : rot -93:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.402 10.908 4.891 1.00 0.00 N ATOM 96 CA PRO A 10 1.723 10.651 3.484 1.00 0.00 C ATOM 97 C PRO A 10 2.128 9.202 3.237 1.00 0.00 C ATOM 98 O PRO A 10 2.479 8.828 2.118 1.00 0.00 O ATOM 99 CB PRO A 10 2.902 11.590 3.213 1.00 0.00 C ATOM 100 CG PRO A 10 3.532 11.802 4.546 1.00 0.00 C ATOM 101 CD PRO A 10 2.410 11.759 5.546 1.00 0.00 C ATOM 0 HA PRO A 10 0.866 10.821 2.832 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.606 11.148 2.508 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.566 12.532 2.780 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.271 11.029 4.756 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.052 12.759 4.584 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.735 11.337 6.497 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.020 12.755 5.756 1.00 0.00 H new ATOM 109 N TYR A 11 2.076 8.391 4.288 1.00 0.00 N ATOM 110 CA TYR A 11 2.440 6.983 4.185 1.00 0.00 C ATOM 111 C TYR A 11 1.535 6.121 5.060 1.00 0.00 C ATOM 112 O TYR A 11 1.397 6.366 6.258 1.00 0.00 O ATOM 113 CB TYR A 11 3.901 6.781 4.589 1.00 0.00 C ATOM 114 CG TYR A 11 4.835 7.831 4.031 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.123 7.881 2.673 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.428 8.773 4.862 1.00 0.00 C ATOM 117 CE1 TYR A 11 5.976 8.839 2.159 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.281 9.735 4.357 1.00 0.00 C ATOM 119 CZ TYR A 11 6.552 9.764 3.005 1.00 0.00 C ATOM 120 OH TYR A 11 7.402 10.720 2.497 1.00 0.00 O ATOM 0 H TYR A 11 1.785 8.685 5.221 1.00 0.00 H new ATOM 0 HA TYR A 11 2.311 6.676 3.147 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.972 6.785 5.677 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.230 5.798 4.251 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.673 7.159 2.008 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.218 8.753 5.921 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.191 8.863 1.101 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.733 10.460 5.017 1.00 0.00 H new ATOM 0 HH TYR A 11 7.721 11.294 3.224 1.00 0.00 H new ATOM 130 N GLU A 12 0.920 5.112 4.451 1.00 0.00 N ATOM 131 CA GLU A 12 0.027 4.214 5.175 1.00 0.00 C ATOM 132 C GLU A 12 0.025 2.825 4.543 1.00 0.00 C ATOM 133 O GLU A 12 0.225 2.678 3.337 1.00 0.00 O ATOM 134 CB GLU A 12 -1.394 4.779 5.195 1.00 0.00 C ATOM 135 CG GLU A 12 -2.412 3.844 5.827 1.00 0.00 C ATOM 136 CD GLU A 12 -3.790 4.467 5.932 1.00 0.00 C ATOM 137 OE1 GLU A 12 -3.875 5.674 6.240 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.785 3.747 5.705 1.00 0.00 O ATOM 0 H GLU A 12 1.023 4.896 3.460 1.00 0.00 H new ATOM 0 HA GLU A 12 0.390 4.129 6.199 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.393 5.723 5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.702 5.001 4.173 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.475 2.929 5.237 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.069 3.559 6.822 1.00 0.00 H new ATOM 145 N CYS A 13 -0.202 1.807 5.367 1.00 0.00 N ATOM 146 CA CYS A 13 -0.230 0.429 4.892 1.00 0.00 C ATOM 147 C CYS A 13 -1.547 0.125 4.184 1.00 0.00 C ATOM 148 O CYS A 13 -2.544 0.819 4.380 1.00 0.00 O ATOM 149 CB CYS A 13 -0.030 -0.539 6.060 1.00 0.00 C ATOM 150 SG CYS A 13 0.189 -2.276 5.556 1.00 0.00 S ATOM 0 H CYS A 13 -0.369 1.911 6.368 1.00 0.00 H new ATOM 0 HA CYS A 13 0.584 0.300 4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.843 -0.225 6.633 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.890 -0.471 6.726 1.00 0.00 H new ATOM 0 HG CYS A 13 1.346 -2.704 5.966 1.00 0.00 H new ATOM 155 N SER A 14 -1.541 -0.918 3.360 1.00 0.00 N ATOM 156 CA SER A 14 -2.734 -1.313 2.619 1.00 0.00 C ATOM 157 C SER A 14 -3.347 -2.579 3.211 1.00 0.00 C ATOM 158 O SER A 14 -4.545 -2.822 3.077 1.00 0.00 O ATOM 159 CB SER A 14 -2.393 -1.540 1.145 1.00 0.00 C ATOM 160 OG SER A 14 -1.806 -0.383 0.574 1.00 0.00 O ATOM 0 H SER A 14 -0.724 -1.504 3.189 1.00 0.00 H new ATOM 0 HA SER A 14 -3.463 -0.506 2.696 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.708 -2.383 1.052 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.297 -1.802 0.595 1.00 0.00 H new ATOM 0 HG SER A 14 -1.596 -0.554 -0.368 1.00 0.00 H new ATOM 166 N GLU A 15 -2.514 -3.381 3.867 1.00 0.00 N ATOM 167 CA GLU A 15 -2.973 -4.623 4.479 1.00 0.00 C ATOM 168 C GLU A 15 -3.821 -4.338 5.716 1.00 0.00 C ATOM 169 O GLU A 15 -4.979 -4.747 5.796 1.00 0.00 O ATOM 170 CB GLU A 15 -1.780 -5.504 4.855 1.00 0.00 C ATOM 171 CG GLU A 15 -1.128 -6.186 3.665 1.00 0.00 C ATOM 172 CD GLU A 15 -0.621 -5.199 2.632 1.00 0.00 C ATOM 173 OE1 GLU A 15 -1.407 -4.816 1.741 1.00 0.00 O ATOM 174 OE2 GLU A 15 0.562 -4.809 2.715 1.00 0.00 O ATOM 0 H GLU A 15 -1.519 -3.193 3.988 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.589 -5.151 3.751 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.035 -4.894 5.366 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.110 -6.264 5.563 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.298 -6.800 4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.847 -6.858 3.197 1.00 0.00 H new ATOM 181 N CYS A 16 -3.234 -3.635 6.678 1.00 0.00 N ATOM 182 CA CYS A 16 -3.932 -3.296 7.912 1.00 0.00 C ATOM 183 C CYS A 16 -4.575 -1.916 7.812 1.00 0.00 C ATOM 184 O CYS A 16 -5.743 -1.737 8.156 1.00 0.00 O ATOM 185 CB CYS A 16 -2.965 -3.335 9.097 1.00 0.00 C ATOM 186 SG CYS A 16 -1.571 -2.170 8.958 1.00 0.00 S ATOM 0 H CYS A 16 -2.276 -3.289 6.627 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.719 -4.034 8.069 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.518 -3.116 10.011 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.571 -4.346 9.197 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.982 -2.333 7.811 1.00 0.00 H new ATOM 191 N GLY A 17 -3.803 -0.942 7.337 1.00 0.00 N ATOM 192 CA GLY A 17 -4.314 0.409 7.199 1.00 0.00 C ATOM 193 C GLY A 17 -3.715 1.362 8.214 1.00 0.00 C ATOM 194 O GLY A 17 -4.349 2.340 8.610 1.00 0.00 O ATOM 0 H GLY A 17 -2.833 -1.065 7.046 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.102 0.773 6.194 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.398 0.397 7.312 1.00 0.00 H new ATOM 198 N LYS A 18 -2.488 1.076 8.638 1.00 0.00 N ATOM 199 CA LYS A 18 -1.801 1.915 9.614 1.00 0.00 C ATOM 200 C LYS A 18 -1.064 3.058 8.925 1.00 0.00 C ATOM 201 O LYS A 18 -0.173 2.832 8.107 1.00 0.00 O ATOM 202 CB LYS A 18 -0.815 1.077 10.432 1.00 0.00 C ATOM 203 CG LYS A 18 -0.309 1.781 11.679 1.00 0.00 C ATOM 204 CD LYS A 18 0.220 0.789 12.702 1.00 0.00 C ATOM 205 CE LYS A 18 0.380 1.433 14.071 1.00 0.00 C ATOM 206 NZ LYS A 18 -0.930 1.616 14.755 1.00 0.00 N ATOM 0 H LYS A 18 -1.949 0.270 8.321 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.550 2.340 10.283 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.297 0.144 10.722 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.035 0.814 9.803 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.481 2.482 11.408 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.116 2.366 12.121 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.461 -0.059 12.775 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.181 0.398 12.368 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.029 0.814 14.690 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.871 2.400 13.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.770 1.914 15.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.482 2.344 14.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.455 0.718 14.746 1.00 0.00 H new ATOM 220 N ALA A 19 -1.440 4.287 9.263 1.00 0.00 N ATOM 221 CA ALA A 19 -0.812 5.466 8.679 1.00 0.00 C ATOM 222 C ALA A 19 0.343 5.958 9.545 1.00 0.00 C ATOM 223 O ALA A 19 0.174 6.212 10.738 1.00 0.00 O ATOM 224 CB ALA A 19 -1.840 6.572 8.489 1.00 0.00 C ATOM 0 H ALA A 19 -2.176 4.492 9.938 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.409 5.188 7.705 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.357 7.446 8.052 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.630 6.224 7.824 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.270 6.839 9.454 1.00 0.00 H new ATOM 230 N PHE A 20 1.517 6.090 8.937 1.00 0.00 N ATOM 231 CA PHE A 20 2.702 6.550 9.653 1.00 0.00 C ATOM 232 C PHE A 20 3.055 7.981 9.258 1.00 0.00 C ATOM 233 O PHE A 20 2.434 8.561 8.369 1.00 0.00 O ATOM 234 CB PHE A 20 3.886 5.623 9.370 1.00 0.00 C ATOM 235 CG PHE A 20 3.624 4.188 9.727 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.889 3.373 8.881 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.111 3.654 10.909 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.646 2.052 9.206 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.872 2.334 11.240 1.00 0.00 C ATOM 240 CZ PHE A 20 3.137 1.532 10.388 1.00 0.00 C ATOM 0 H PHE A 20 1.674 5.885 7.950 1.00 0.00 H new ATOM 0 HA PHE A 20 2.482 6.531 10.720 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.141 5.685 8.312 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.754 5.975 9.928 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.501 3.775 7.957 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.684 4.277 11.580 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.073 1.427 8.537 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.259 1.930 12.164 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.947 0.501 10.646 1.00 0.00 H new ATOM 250 N ASN A 21 4.056 8.543 9.927 1.00 0.00 N ATOM 251 CA ASN A 21 4.492 9.906 9.648 1.00 0.00 C ATOM 252 C ASN A 21 5.634 9.916 8.636 1.00 0.00 C ATOM 253 O ASN A 21 5.650 10.727 7.711 1.00 0.00 O ATOM 254 CB ASN A 21 4.934 10.598 10.939 1.00 0.00 C ATOM 255 CG ASN A 21 3.766 11.183 11.710 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.609 12.401 11.790 1.00 0.00 O ATOM 257 ND2 ASN A 21 2.941 10.314 12.283 1.00 0.00 N ATOM 0 H ASN A 21 4.581 8.075 10.666 1.00 0.00 H new ATOM 0 HA ASN A 21 3.648 10.450 9.223 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.460 9.882 11.570 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.641 11.392 10.699 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.138 10.648 12.816 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.110 9.312 12.190 1.00 0.00 H new ATOM 264 N ARG A 22 6.586 9.007 8.819 1.00 0.00 N ATOM 265 CA ARG A 22 7.733 8.911 7.923 1.00 0.00 C ATOM 266 C ARG A 22 7.608 7.695 7.010 1.00 0.00 C ATOM 267 O ARG A 22 7.089 6.654 7.411 1.00 0.00 O ATOM 268 CB ARG A 22 9.031 8.827 8.728 1.00 0.00 C ATOM 269 CG ARG A 22 9.284 10.043 9.605 1.00 0.00 C ATOM 270 CD ARG A 22 10.700 10.045 10.159 1.00 0.00 C ATOM 271 NE ARG A 22 11.688 10.377 9.136 1.00 0.00 N ATOM 272 CZ ARG A 22 12.893 10.865 9.409 1.00 0.00 C ATOM 273 NH1 ARG A 22 13.257 11.076 10.666 1.00 0.00 N ATOM 274 NH2 ARG A 22 13.736 11.142 8.423 1.00 0.00 N ATOM 0 H ARG A 22 6.586 8.327 9.579 1.00 0.00 H new ATOM 0 HA ARG A 22 7.756 9.808 7.304 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.002 7.936 9.356 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.868 8.705 8.040 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.117 10.951 9.026 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.570 10.054 10.428 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.769 10.764 10.976 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.927 9.064 10.577 1.00 0.00 H new ATOM 0 HE ARG A 22 11.439 10.226 8.158 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.611 10.864 11.426 1.00 0.00 H new ATOM 0 HH12 ARG A 22 14.183 11.451 10.873 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.459 10.980 7.455 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.661 11.517 8.633 1.00 0.00 H new ATOM 288 N LYS A 23 8.088 7.835 5.779 1.00 0.00 N ATOM 289 CA LYS A 23 8.032 6.749 4.807 1.00 0.00 C ATOM 290 C LYS A 23 8.705 5.495 5.354 1.00 0.00 C ATOM 291 O LYS A 23 8.110 4.417 5.372 1.00 0.00 O ATOM 292 CB LYS A 23 8.704 7.172 3.499 1.00 0.00 C ATOM 293 CG LYS A 23 8.483 6.195 2.358 1.00 0.00 C ATOM 294 CD LYS A 23 8.485 6.900 1.012 1.00 0.00 C ATOM 295 CE LYS A 23 7.898 6.018 -0.080 1.00 0.00 C ATOM 296 NZ LYS A 23 6.411 6.095 -0.115 1.00 0.00 N ATOM 0 H LYS A 23 8.521 8.690 5.430 1.00 0.00 H new ATOM 0 HA LYS A 23 6.984 6.522 4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.326 8.151 3.206 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.775 7.282 3.670 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.264 5.435 2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.533 5.679 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.911 7.824 1.083 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.505 7.178 0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.300 6.321 -1.047 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.205 4.985 0.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.011 5.144 0.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.078 6.719 0.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.105 6.476 -1.033 1.00 0.00 H new ATOM 310 N ASP A 24 9.948 5.642 5.801 1.00 0.00 N ATOM 311 CA ASP A 24 10.701 4.521 6.352 1.00 0.00 C ATOM 312 C ASP A 24 9.865 3.754 7.371 1.00 0.00 C ATOM 313 O ASP A 24 9.784 2.527 7.323 1.00 0.00 O ATOM 314 CB ASP A 24 11.993 5.018 7.002 1.00 0.00 C ATOM 315 CG ASP A 24 12.995 3.902 7.224 1.00 0.00 C ATOM 316 OD1 ASP A 24 12.581 2.814 7.676 1.00 0.00 O ATOM 317 OD2 ASP A 24 14.194 4.117 6.945 1.00 0.00 O ATOM 0 H ASP A 24 10.455 6.527 5.792 1.00 0.00 H new ATOM 0 HA ASP A 24 10.952 3.846 5.534 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.442 5.785 6.371 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.759 5.487 7.957 1.00 0.00 H new ATOM 322 N GLN A 25 9.247 4.485 8.293 1.00 0.00 N ATOM 323 CA GLN A 25 8.419 3.872 9.325 1.00 0.00 C ATOM 324 C GLN A 25 7.440 2.875 8.716 1.00 0.00 C ATOM 325 O GLN A 25 7.216 1.794 9.264 1.00 0.00 O ATOM 326 CB GLN A 25 7.656 4.947 10.101 1.00 0.00 C ATOM 327 CG GLN A 25 8.529 5.743 11.057 1.00 0.00 C ATOM 328 CD GLN A 25 8.597 5.124 12.439 1.00 0.00 C ATOM 329 OE1 GLN A 25 7.690 4.400 12.853 1.00 0.00 O ATOM 330 NE2 GLN A 25 9.674 5.405 13.162 1.00 0.00 N ATOM 0 H GLN A 25 9.304 5.502 8.347 1.00 0.00 H new ATOM 0 HA GLN A 25 9.075 3.336 10.011 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.189 5.632 9.393 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.852 4.474 10.665 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.536 5.818 10.647 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.141 6.759 11.137 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.401 6.009 12.780 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.774 5.016 14.100 1.00 0.00 H new ATOM 339 N LEU A 26 6.857 3.244 7.581 1.00 0.00 N ATOM 340 CA LEU A 26 5.899 2.382 6.897 1.00 0.00 C ATOM 341 C LEU A 26 6.600 1.180 6.271 1.00 0.00 C ATOM 342 O LEU A 26 6.128 0.047 6.382 1.00 0.00 O ATOM 343 CB LEU A 26 5.153 3.169 5.819 1.00 0.00 C ATOM 344 CG LEU A 26 4.409 2.338 4.774 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.246 1.594 5.412 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.919 3.223 3.638 1.00 0.00 C ATOM 0 H LEU A 26 7.031 4.134 7.115 1.00 0.00 H new ATOM 0 HA LEU A 26 5.183 2.020 7.634 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.435 3.827 6.309 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.870 3.808 5.303 1.00 0.00 H new ATOM 0 HG LEU A 26 5.102 1.604 4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.728 1.008 4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.622 0.929 6.190 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.553 2.311 5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.392 2.614 2.904 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.243 3.981 4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.771 3.709 3.162 1.00 0.00 H new ATOM 358 N ILE A 27 7.728 1.434 5.616 1.00 0.00 N ATOM 359 CA ILE A 27 8.494 0.372 4.976 1.00 0.00 C ATOM 360 C ILE A 27 8.893 -0.702 5.983 1.00 0.00 C ATOM 361 O ILE A 27 8.644 -1.889 5.772 1.00 0.00 O ATOM 362 CB ILE A 27 9.764 0.923 4.301 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.393 1.955 3.233 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.574 -0.211 3.690 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.583 2.706 2.680 1.00 0.00 C ATOM 0 H ILE A 27 8.131 2.365 5.515 1.00 0.00 H new ATOM 0 HA ILE A 27 7.849 -0.068 4.215 1.00 0.00 H new ATOM 0 HB ILE A 27 10.376 1.414 5.058 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.880 1.450 2.414 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.689 2.669 3.659 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.468 0.195 3.217 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.864 -0.913 4.472 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.971 -0.728 2.943 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.246 3.420 1.929 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.084 3.239 3.488 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.278 2.001 2.224 1.00 0.00 H new ATOM 377 N SER A 28 9.512 -0.276 7.079 1.00 0.00 N ATOM 378 CA SER A 28 9.948 -1.202 8.119 1.00 0.00 C ATOM 379 C SER A 28 8.763 -1.979 8.685 1.00 0.00 C ATOM 380 O SER A 28 8.887 -3.153 9.037 1.00 0.00 O ATOM 381 CB SER A 28 10.658 -0.443 9.242 1.00 0.00 C ATOM 382 OG SER A 28 11.352 -1.333 10.099 1.00 0.00 O ATOM 0 H SER A 28 9.723 0.703 7.270 1.00 0.00 H new ATOM 0 HA SER A 28 10.645 -1.911 7.672 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.358 0.275 8.814 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.929 0.127 9.818 1.00 0.00 H new ATOM 0 HG SER A 28 11.799 -0.824 10.807 1.00 0.00 H new ATOM 388 N HIS A 29 7.615 -1.316 8.771 1.00 0.00 N ATOM 389 CA HIS A 29 6.406 -1.943 9.294 1.00 0.00 C ATOM 390 C HIS A 29 5.922 -3.049 8.361 1.00 0.00 C ATOM 391 O HIS A 29 5.619 -4.157 8.804 1.00 0.00 O ATOM 392 CB HIS A 29 5.305 -0.900 9.482 1.00 0.00 C ATOM 393 CG HIS A 29 3.921 -1.466 9.390 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.221 -1.925 10.486 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.107 -1.645 8.324 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.037 -2.363 10.098 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.942 -2.204 8.790 1.00 0.00 N ATOM 0 H HIS A 29 7.496 -0.344 8.485 1.00 0.00 H new ATOM 0 HA HIS A 29 6.645 -2.385 10.261 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.430 -0.423 10.454 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.421 -0.121 8.728 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.564 -1.926 11.447 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.332 -1.395 7.298 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.276 -2.780 10.741 1.00 0.00 H new ATOM 405 N GLN A 30 5.851 -2.740 7.071 1.00 0.00 N ATOM 406 CA GLN A 30 5.401 -3.708 6.077 1.00 0.00 C ATOM 407 C GLN A 30 6.093 -5.053 6.276 1.00 0.00 C ATOM 408 O GLN A 30 5.469 -6.107 6.150 1.00 0.00 O ATOM 409 CB GLN A 30 5.673 -3.185 4.666 1.00 0.00 C ATOM 410 CG GLN A 30 4.759 -2.043 4.254 1.00 0.00 C ATOM 411 CD GLN A 30 4.959 -1.627 2.810 1.00 0.00 C ATOM 412 OE1 GLN A 30 5.867 -2.109 2.133 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.108 -0.728 2.329 1.00 0.00 N ATOM 0 H GLN A 30 6.099 -1.827 6.689 1.00 0.00 H new ATOM 0 HA GLN A 30 4.328 -3.850 6.204 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.709 -2.851 4.605 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.560 -4.004 3.956 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.721 -2.342 4.402 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.939 -1.186 4.903 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.370 -0.354 2.925 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.193 -0.411 1.363 1.00 0.00 H new ATOM 422 N ARG A 31 7.384 -5.009 6.587 1.00 0.00 N ATOM 423 CA ARG A 31 8.160 -6.224 6.801 1.00 0.00 C ATOM 424 C ARG A 31 7.313 -7.299 7.475 1.00 0.00 C ATOM 425 O ARG A 31 7.397 -8.478 7.131 1.00 0.00 O ATOM 426 CB ARG A 31 9.394 -5.923 7.654 1.00 0.00 C ATOM 427 CG ARG A 31 10.338 -4.911 7.025 1.00 0.00 C ATOM 428 CD ARG A 31 11.266 -5.569 6.015 1.00 0.00 C ATOM 429 NE ARG A 31 12.383 -6.251 6.662 1.00 0.00 N ATOM 430 CZ ARG A 31 13.424 -6.745 6.002 1.00 0.00 C ATOM 431 NH1 ARG A 31 13.491 -6.633 4.683 1.00 0.00 N ATOM 432 NH2 ARG A 31 14.402 -7.353 6.662 1.00 0.00 N ATOM 0 H ARG A 31 7.915 -4.145 6.696 1.00 0.00 H new ATOM 0 HA ARG A 31 8.481 -6.596 5.828 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.071 -5.550 8.626 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.937 -6.851 7.833 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.760 -4.128 6.534 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.929 -4.429 7.804 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.702 -6.284 5.417 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.650 -4.813 5.330 1.00 0.00 H new ATOM 0 HE ARG A 31 12.363 -6.354 7.677 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.742 -6.166 4.172 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.292 -7.013 4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.354 -7.441 7.677 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.201 -7.732 6.154 1.00 0.00 H new ATOM 446 N THR A 32 6.496 -6.883 8.438 1.00 0.00 N ATOM 447 CA THR A 32 5.634 -7.810 9.162 1.00 0.00 C ATOM 448 C THR A 32 4.721 -8.571 8.208 1.00 0.00 C ATOM 449 O THR A 32 4.727 -9.802 8.177 1.00 0.00 O ATOM 450 CB THR A 32 4.770 -7.076 10.205 1.00 0.00 C ATOM 451 OG1 THR A 32 4.005 -6.045 9.569 1.00 0.00 O ATOM 452 CG2 THR A 32 5.638 -6.470 11.297 1.00 0.00 C ATOM 0 H THR A 32 6.413 -5.911 8.735 1.00 0.00 H new ATOM 0 HA THR A 32 6.288 -8.515 9.674 1.00 0.00 H new ATOM 0 HB THR A 32 4.095 -7.801 10.660 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.500 -5.200 9.607 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.006 -5.957 12.022 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.197 -7.260 11.798 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.334 -5.758 10.855 1.00 0.00 H new ATOM 460 N HIS A 33 3.938 -7.832 7.429 1.00 0.00 N ATOM 461 CA HIS A 33 3.020 -8.438 6.472 1.00 0.00 C ATOM 462 C HIS A 33 3.775 -9.301 5.465 1.00 0.00 C ATOM 463 O HIS A 33 3.577 -10.513 5.400 1.00 0.00 O ATOM 464 CB HIS A 33 2.226 -7.356 5.739 1.00 0.00 C ATOM 465 CG HIS A 33 1.344 -6.547 6.639 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.272 -7.081 7.323 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.381 -5.234 6.968 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.312 -6.132 8.032 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.342 -5.002 7.834 1.00 0.00 N ATOM 0 H HIS A 33 3.921 -6.812 7.442 1.00 0.00 H new ATOM 0 HA HIS A 33 2.329 -9.075 7.024 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.921 -6.689 5.230 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.613 -7.825 4.969 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.095 -4.505 6.615 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.177 -6.259 8.666 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.112 -4.102 8.256 1.00 0.00 H new