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 120:sc= 0.106 USER MOD Set 1.2: A 16 CYS SG : rot -49:sc= -0.0401 USER MOD Set 1.3: A 18 LYS NZ :NH3+ 161:sc= -0.0649 (180deg=-0.4) USER MOD Set 1.4: A 29 HIS : no HD1:sc= -0.127 X(o=-0.57,f=-0.7) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -0.442 X(o=-0.57,f=-0.97) 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 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0166 K(o=-0.017,f=-2.1!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0528 K(o=-0.053,f=-1.6!) USER MOD Single : A 32 THR OG1 : rot -72:sc= 0.944 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.240 10.847 4.661 1.00 0.00 N ATOM 96 CA PRO A 10 1.521 10.522 3.259 1.00 0.00 C ATOM 97 C PRO A 10 1.934 9.066 3.074 1.00 0.00 C ATOM 98 O PRO A 10 2.198 8.623 1.955 1.00 0.00 O ATOM 99 CB PRO A 10 2.681 11.456 2.904 1.00 0.00 C ATOM 100 CG PRO A 10 3.348 11.742 4.205 1.00 0.00 C ATOM 101 CD PRO A 10 2.258 11.739 5.240 1.00 0.00 C ATOM 0 HA PRO A 10 0.643 10.651 2.626 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.368 10.984 2.202 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.323 12.371 2.433 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.102 10.988 4.431 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.858 12.705 4.178 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.617 11.369 6.200 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.864 12.741 5.411 1.00 0.00 H new ATOM 109 N TYR A 11 1.987 8.326 4.175 1.00 0.00 N ATOM 110 CA TYR A 11 2.369 6.919 4.134 1.00 0.00 C ATOM 111 C TYR A 11 1.427 6.073 4.985 1.00 0.00 C ATOM 112 O TYR A 11 1.387 6.209 6.207 1.00 0.00 O ATOM 113 CB TYR A 11 3.809 6.746 4.621 1.00 0.00 C ATOM 114 CG TYR A 11 4.764 7.778 4.065 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.190 7.718 2.743 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.242 8.811 4.861 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.063 8.658 2.231 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.115 9.756 4.357 1.00 0.00 C ATOM 119 CZ TYR A 11 6.522 9.675 3.042 1.00 0.00 C ATOM 120 OH TYR A 11 7.392 10.614 2.536 1.00 0.00 O ATOM 0 H TYR A 11 1.770 8.677 5.108 1.00 0.00 H new ATOM 0 HA TYR A 11 2.298 6.580 3.101 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.824 6.798 5.710 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.160 5.752 4.345 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.832 6.923 2.106 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.926 8.877 5.892 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.384 8.597 1.202 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.476 10.553 4.989 1.00 0.00 H new ATOM 0 HH TYR A 11 7.618 11.262 3.236 1.00 0.00 H new ATOM 130 N GLU A 12 0.672 5.198 4.328 1.00 0.00 N ATOM 131 CA GLU A 12 -0.270 4.329 5.024 1.00 0.00 C ATOM 132 C GLU A 12 -0.257 2.925 4.428 1.00 0.00 C ATOM 133 O GLU A 12 -0.199 2.755 3.209 1.00 0.00 O ATOM 134 CB GLU A 12 -1.683 4.912 4.953 1.00 0.00 C ATOM 135 CG GLU A 12 -2.736 4.035 5.610 1.00 0.00 C ATOM 136 CD GLU A 12 -4.074 4.736 5.750 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.579 5.257 4.734 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.615 4.764 6.875 1.00 0.00 O ATOM 0 H GLU A 12 0.694 5.072 3.316 1.00 0.00 H new ATOM 0 HA GLU A 12 0.037 4.265 6.068 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.688 5.891 5.432 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.951 5.067 3.908 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.866 3.127 5.022 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.385 3.729 6.596 1.00 0.00 H new ATOM 145 N CYS A 13 -0.310 1.920 5.295 1.00 0.00 N ATOM 146 CA CYS A 13 -0.303 0.529 4.857 1.00 0.00 C ATOM 147 C CYS A 13 -1.609 0.176 4.150 1.00 0.00 C ATOM 148 O CYS A 13 -2.623 0.851 4.323 1.00 0.00 O ATOM 149 CB CYS A 13 -0.089 -0.403 6.051 1.00 0.00 C ATOM 150 SG CYS A 13 0.216 -2.140 5.594 1.00 0.00 S ATOM 0 H CYS A 13 -0.358 2.043 6.306 1.00 0.00 H new ATOM 0 HA CYS A 13 0.519 0.400 4.153 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.756 -0.039 6.636 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.967 -0.357 6.696 1.00 0.00 H new ATOM 0 HG CYS A 13 1.380 -2.508 6.040 1.00 0.00 H new ATOM 155 N SER A 14 -1.574 -0.888 3.353 1.00 0.00 N ATOM 156 CA SER A 14 -2.752 -1.330 2.616 1.00 0.00 C ATOM 157 C SER A 14 -3.313 -2.618 3.210 1.00 0.00 C ATOM 158 O SER A 14 -4.493 -2.926 3.049 1.00 0.00 O ATOM 159 CB SER A 14 -2.407 -1.543 1.141 1.00 0.00 C ATOM 160 OG SER A 14 -3.565 -1.452 0.328 1.00 0.00 O ATOM 0 H SER A 14 -0.743 -1.459 3.202 1.00 0.00 H new ATOM 0 HA SER A 14 -3.512 -0.553 2.695 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.677 -0.798 0.824 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.943 -2.521 1.010 1.00 0.00 H new ATOM 0 HG SER A 14 -3.318 -1.590 -0.610 1.00 0.00 H new ATOM 166 N GLU A 15 -2.456 -3.367 3.899 1.00 0.00 N ATOM 167 CA GLU A 15 -2.866 -4.622 4.516 1.00 0.00 C ATOM 168 C GLU A 15 -3.710 -4.367 5.762 1.00 0.00 C ATOM 169 O GLU A 15 -4.851 -4.818 5.855 1.00 0.00 O ATOM 170 CB GLU A 15 -1.639 -5.460 4.882 1.00 0.00 C ATOM 171 CG GLU A 15 -0.916 -6.039 3.677 1.00 0.00 C ATOM 172 CD GLU A 15 -0.392 -4.967 2.741 1.00 0.00 C ATOM 173 OE1 GLU A 15 -1.148 -4.541 1.843 1.00 0.00 O ATOM 174 OE2 GLU A 15 0.775 -4.554 2.907 1.00 0.00 O ATOM 0 H GLU A 15 -1.475 -3.126 4.043 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.471 -5.171 3.794 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.944 -4.842 5.450 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.948 -6.275 5.536 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.085 -6.656 4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.595 -6.693 3.130 1.00 0.00 H new ATOM 181 N CYS A 16 -3.140 -3.639 6.716 1.00 0.00 N ATOM 182 CA CYS A 16 -3.837 -3.323 7.957 1.00 0.00 C ATOM 183 C CYS A 16 -4.506 -1.954 7.871 1.00 0.00 C ATOM 184 O CYS A 16 -5.661 -1.790 8.260 1.00 0.00 O ATOM 185 CB CYS A 16 -2.863 -3.354 9.136 1.00 0.00 C ATOM 186 SG CYS A 16 -1.517 -2.132 9.021 1.00 0.00 S ATOM 0 H CYS A 16 -2.197 -3.256 6.653 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.609 -4.076 8.113 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.419 -3.181 10.057 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.429 -4.351 9.209 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.963 -2.206 7.847 1.00 0.00 H new ATOM 191 N GLY A 17 -3.769 -0.972 7.359 1.00 0.00 N ATOM 192 CA GLY A 17 -4.307 0.369 7.231 1.00 0.00 C ATOM 193 C GLY A 17 -3.690 1.338 8.220 1.00 0.00 C ATOM 194 O GLY A 17 -4.302 2.344 8.581 1.00 0.00 O ATOM 0 H GLY A 17 -2.809 -1.082 7.031 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.135 0.731 6.217 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.386 0.340 7.381 1.00 0.00 H new ATOM 198 N LYS A 18 -2.474 1.035 8.662 1.00 0.00 N ATOM 199 CA LYS A 18 -1.772 1.886 9.616 1.00 0.00 C ATOM 200 C LYS A 18 -1.088 3.050 8.907 1.00 0.00 C ATOM 201 O LYS A 18 -0.376 2.857 7.922 1.00 0.00 O ATOM 202 CB LYS A 18 -0.737 1.070 10.393 1.00 0.00 C ATOM 203 CG LYS A 18 -1.303 0.382 11.624 1.00 0.00 C ATOM 204 CD LYS A 18 -0.204 -0.220 12.482 1.00 0.00 C ATOM 205 CE LYS A 18 -0.775 -1.102 13.582 1.00 0.00 C ATOM 206 NZ LYS A 18 -1.487 -2.287 13.029 1.00 0.00 N ATOM 0 H LYS A 18 -1.954 0.206 8.375 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.506 2.289 10.313 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.309 0.317 9.731 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.078 1.727 10.697 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.873 1.100 12.213 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.996 -0.401 11.318 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.468 -0.807 11.856 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.391 0.578 12.926 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.031 -1.435 14.236 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.462 -0.519 14.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.578 -3.013 13.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.433 -2.003 12.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.948 -2.674 12.228 1.00 0.00 H new ATOM 220 N ALA A 19 -1.308 4.258 9.415 1.00 0.00 N ATOM 221 CA ALA A 19 -0.710 5.453 8.831 1.00 0.00 C ATOM 222 C ALA A 19 0.492 5.919 9.646 1.00 0.00 C ATOM 223 O ALA A 19 0.415 6.045 10.868 1.00 0.00 O ATOM 224 CB ALA A 19 -1.744 6.565 8.729 1.00 0.00 C ATOM 0 H ALA A 19 -1.896 4.435 10.230 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.362 5.203 7.829 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.284 7.451 8.291 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.570 6.237 8.099 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.119 6.805 9.724 1.00 0.00 H new ATOM 230 N PHE A 20 1.602 6.172 8.962 1.00 0.00 N ATOM 231 CA PHE A 20 2.822 6.623 9.622 1.00 0.00 C ATOM 232 C PHE A 20 3.219 8.015 9.140 1.00 0.00 C ATOM 233 O PHE A 20 2.871 8.422 8.033 1.00 0.00 O ATOM 234 CB PHE A 20 3.962 5.636 9.363 1.00 0.00 C ATOM 235 CG PHE A 20 3.622 4.218 9.727 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.909 3.417 8.850 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.015 3.688 10.945 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.595 2.112 9.181 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.705 2.384 11.281 1.00 0.00 C ATOM 240 CZ PHE A 20 2.993 1.595 10.399 1.00 0.00 C ATOM 0 H PHE A 20 1.682 6.072 7.950 1.00 0.00 H new ATOM 0 HA PHE A 20 2.629 6.671 10.694 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.234 5.677 8.308 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.838 5.948 9.931 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.595 3.817 7.897 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.570 4.301 11.640 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.039 1.497 8.488 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.019 1.982 12.233 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.748 0.576 10.661 1.00 0.00 H new ATOM 250 N ASN A 21 3.951 8.739 9.980 1.00 0.00 N ATOM 251 CA ASN A 21 4.396 10.086 9.641 1.00 0.00 C ATOM 252 C ASN A 21 5.545 10.043 8.638 1.00 0.00 C ATOM 253 O ASN A 21 5.572 10.812 7.677 1.00 0.00 O ATOM 254 CB ASN A 21 4.834 10.833 10.902 1.00 0.00 C ATOM 255 CG ASN A 21 4.691 12.337 10.762 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.581 12.870 10.779 1.00 0.00 O ATOM 257 ND2 ASN A 21 5.816 13.028 10.623 1.00 0.00 N ATOM 0 H ASN A 21 4.249 8.416 10.900 1.00 0.00 H new ATOM 0 HA ASN A 21 3.559 10.614 9.185 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.239 10.491 11.749 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.873 10.589 11.124 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.782 14.043 10.525 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.714 12.544 10.614 1.00 0.00 H new ATOM 264 N ARG A 22 6.491 9.138 8.868 1.00 0.00 N ATOM 265 CA ARG A 22 7.642 8.995 7.984 1.00 0.00 C ATOM 266 C ARG A 22 7.492 7.766 7.092 1.00 0.00 C ATOM 267 O ARG A 22 6.774 6.824 7.428 1.00 0.00 O ATOM 268 CB ARG A 22 8.930 8.890 8.803 1.00 0.00 C ATOM 269 CG ARG A 22 9.189 10.099 9.688 1.00 0.00 C ATOM 270 CD ARG A 22 10.127 9.758 10.835 1.00 0.00 C ATOM 271 NE ARG A 22 9.997 10.698 11.946 1.00 0.00 N ATOM 272 CZ ARG A 22 10.785 10.686 13.015 1.00 0.00 C ATOM 273 NH1 ARG A 22 11.756 9.788 13.117 1.00 0.00 N ATOM 274 NH2 ARG A 22 10.605 11.574 13.984 1.00 0.00 N ATOM 0 H ARG A 22 6.483 8.493 9.658 1.00 0.00 H new ATOM 0 HA ARG A 22 7.694 9.880 7.349 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.882 7.997 9.427 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.773 8.760 8.124 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.620 10.903 9.091 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.244 10.469 10.087 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.916 8.748 11.188 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.156 9.762 10.475 1.00 0.00 H new ATOM 0 HE ARG A 22 9.261 11.402 11.898 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.899 9.105 12.373 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.360 9.781 13.939 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.861 12.267 13.909 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.211 11.563 14.804 1.00 0.00 H new ATOM 288 N LYS A 23 8.176 7.783 5.952 1.00 0.00 N ATOM 289 CA LYS A 23 8.121 6.672 5.010 1.00 0.00 C ATOM 290 C LYS A 23 8.826 5.443 5.576 1.00 0.00 C ATOM 291 O LYS A 23 8.240 4.363 5.660 1.00 0.00 O ATOM 292 CB LYS A 23 8.761 7.072 3.679 1.00 0.00 C ATOM 293 CG LYS A 23 8.892 5.921 2.696 1.00 0.00 C ATOM 294 CD LYS A 23 7.577 5.640 1.990 1.00 0.00 C ATOM 295 CE LYS A 23 7.632 4.336 1.208 1.00 0.00 C ATOM 296 NZ LYS A 23 6.458 4.181 0.305 1.00 0.00 N ATOM 0 H LYS A 23 8.775 8.555 5.659 1.00 0.00 H new ATOM 0 HA LYS A 23 7.073 6.423 4.842 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.166 7.863 3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.750 7.488 3.872 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.659 6.157 1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.221 5.026 3.224 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.772 5.592 2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.343 6.462 1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.549 4.304 0.620 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.669 3.497 1.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.533 3.280 -0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.584 4.186 0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.437 4.968 -0.375 1.00 0.00 H new ATOM 310 N ASP A 24 10.084 5.616 5.965 1.00 0.00 N ATOM 311 CA ASP A 24 10.868 4.522 6.526 1.00 0.00 C ATOM 312 C ASP A 24 10.059 3.751 7.565 1.00 0.00 C ATOM 313 O ASP A 24 10.068 2.520 7.582 1.00 0.00 O ATOM 314 CB ASP A 24 12.153 5.059 7.159 1.00 0.00 C ATOM 315 CG ASP A 24 12.732 6.229 6.388 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.210 6.014 5.255 1.00 0.00 O ATOM 317 OD2 ASP A 24 12.709 7.359 6.919 1.00 0.00 O ATOM 0 H ASP A 24 10.583 6.503 5.902 1.00 0.00 H new ATOM 0 HA ASP A 24 11.128 3.841 5.715 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.948 5.368 8.184 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.892 4.259 7.209 1.00 0.00 H new ATOM 322 N GLN A 25 9.363 4.483 8.428 1.00 0.00 N ATOM 323 CA GLN A 25 8.551 3.867 9.471 1.00 0.00 C ATOM 324 C GLN A 25 7.574 2.859 8.875 1.00 0.00 C ATOM 325 O GLN A 25 7.378 1.771 9.419 1.00 0.00 O ATOM 326 CB GLN A 25 7.785 4.938 10.249 1.00 0.00 C ATOM 327 CG GLN A 25 8.615 5.615 11.328 1.00 0.00 C ATOM 328 CD GLN A 25 8.639 4.830 12.625 1.00 0.00 C ATOM 329 OE1 GLN A 25 8.736 3.602 12.619 1.00 0.00 O ATOM 330 NE2 GLN A 25 8.551 5.536 13.746 1.00 0.00 N ATOM 0 H GLN A 25 9.345 5.503 8.426 1.00 0.00 H new ATOM 0 HA GLN A 25 9.218 3.340 10.153 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.424 5.694 9.552 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.907 4.484 10.709 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.635 5.745 10.968 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.214 6.611 11.518 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.472 6.552 13.704 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.562 5.062 14.649 1.00 0.00 H new ATOM 339 N LEU A 26 6.962 3.226 7.754 1.00 0.00 N ATOM 340 CA LEU A 26 6.004 2.354 7.084 1.00 0.00 C ATOM 341 C LEU A 26 6.712 1.180 6.415 1.00 0.00 C ATOM 342 O LEU A 26 6.273 0.035 6.522 1.00 0.00 O ATOM 343 CB LEU A 26 5.206 3.143 6.044 1.00 0.00 C ATOM 344 CG LEU A 26 4.415 2.312 5.034 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.194 1.689 5.694 1.00 0.00 C ATOM 346 CD2 LEU A 26 4.001 3.169 3.846 1.00 0.00 C ATOM 0 H LEU A 26 7.112 4.122 7.290 1.00 0.00 H new ATOM 0 HA LEU A 26 5.320 1.961 7.836 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.511 3.798 6.569 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.896 3.784 5.496 1.00 0.00 H new ATOM 0 HG LEU A 26 5.057 1.509 4.672 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.643 1.101 4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.513 1.042 6.511 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.550 2.477 6.085 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.439 2.561 3.137 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.377 3.993 4.192 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.890 3.567 3.357 1.00 0.00 H new ATOM 358 N ILE A 27 7.810 1.473 5.727 1.00 0.00 N ATOM 359 CA ILE A 27 8.581 0.441 5.043 1.00 0.00 C ATOM 360 C ILE A 27 8.960 -0.685 5.999 1.00 0.00 C ATOM 361 O ILE A 27 8.673 -1.855 5.741 1.00 0.00 O ATOM 362 CB ILE A 27 9.862 1.019 4.415 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.513 2.116 3.408 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.668 -0.084 3.746 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.703 2.945 2.979 1.00 0.00 C ATOM 0 H ILE A 27 8.186 2.416 5.628 1.00 0.00 H new ATOM 0 HA ILE A 27 7.946 0.044 4.251 1.00 0.00 H new ATOM 0 HB ILE A 27 10.470 1.458 5.206 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.063 1.659 2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.762 2.773 3.845 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.571 0.340 3.307 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.943 -0.834 4.487 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.068 -0.550 2.964 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.380 3.703 2.265 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.141 3.431 3.851 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.447 2.299 2.512 1.00 0.00 H new ATOM 377 N SER A 28 9.604 -0.325 7.104 1.00 0.00 N ATOM 378 CA SER A 28 10.024 -1.306 8.098 1.00 0.00 C ATOM 379 C SER A 28 8.824 -2.069 8.649 1.00 0.00 C ATOM 380 O SER A 28 8.925 -3.250 8.984 1.00 0.00 O ATOM 381 CB SER A 28 10.773 -0.616 9.240 1.00 0.00 C ATOM 382 OG SER A 28 12.137 -0.420 8.910 1.00 0.00 O ATOM 0 H SER A 28 9.846 0.639 7.334 1.00 0.00 H new ATOM 0 HA SER A 28 10.692 -2.017 7.612 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.306 0.345 9.457 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.698 -1.219 10.145 1.00 0.00 H new ATOM 0 HG SER A 28 12.593 0.024 9.655 1.00 0.00 H new ATOM 388 N HIS A 29 7.687 -1.386 8.741 1.00 0.00 N ATOM 389 CA HIS A 29 6.466 -1.998 9.252 1.00 0.00 C ATOM 390 C HIS A 29 5.949 -3.063 8.289 1.00 0.00 C ATOM 391 O HIS A 29 5.631 -4.180 8.697 1.00 0.00 O ATOM 392 CB HIS A 29 5.392 -0.934 9.477 1.00 0.00 C ATOM 393 CG HIS A 29 3.994 -1.461 9.372 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.329 -2.046 10.429 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.134 -1.488 8.327 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.121 -2.411 10.038 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.978 -2.083 8.767 1.00 0.00 N ATOM 0 H HIS A 29 7.586 -0.408 8.468 1.00 0.00 H new ATOM 0 HA HIS A 29 6.699 -2.475 10.204 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.531 -0.492 10.464 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.526 -0.135 8.748 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.322 -1.112 7.332 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.377 -2.895 10.653 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.144 -2.245 8.203 1.00 0.00 H new ATOM 405 N GLN A 30 5.867 -2.708 7.010 1.00 0.00 N ATOM 406 CA GLN A 30 5.387 -3.634 5.991 1.00 0.00 C ATOM 407 C GLN A 30 6.016 -5.012 6.167 1.00 0.00 C ATOM 408 O GLN A 30 5.350 -6.034 6.006 1.00 0.00 O ATOM 409 CB GLN A 30 5.698 -3.092 4.594 1.00 0.00 C ATOM 410 CG GLN A 30 4.690 -2.066 4.102 1.00 0.00 C ATOM 411 CD GLN A 30 4.774 -1.837 2.605 1.00 0.00 C ATOM 412 OE1 GLN A 30 5.238 -2.700 1.859 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.324 -0.671 2.158 1.00 0.00 N ATOM 0 H GLN A 30 6.126 -1.787 6.656 1.00 0.00 H new ATOM 0 HA GLN A 30 4.307 -3.732 6.104 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.690 -2.640 4.601 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.731 -3.923 3.890 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.684 -2.398 4.359 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.856 -1.122 4.620 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.948 0.015 2.812 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.355 -0.461 1.160 1.00 0.00 H new ATOM 422 N ARG A 31 7.304 -5.031 6.497 1.00 0.00 N ATOM 423 CA ARG A 31 8.023 -6.284 6.693 1.00 0.00 C ATOM 424 C ARG A 31 7.139 -7.316 7.385 1.00 0.00 C ATOM 425 O ARG A 31 7.177 -8.503 7.058 1.00 0.00 O ATOM 426 CB ARG A 31 9.289 -6.046 7.518 1.00 0.00 C ATOM 427 CG ARG A 31 10.268 -5.081 6.867 1.00 0.00 C ATOM 428 CD ARG A 31 11.675 -5.262 7.414 1.00 0.00 C ATOM 429 NE ARG A 31 12.342 -6.425 6.836 1.00 0.00 N ATOM 430 CZ ARG A 31 12.940 -6.415 5.650 1.00 0.00 C ATOM 431 NH1 ARG A 31 12.954 -5.308 4.920 1.00 0.00 N ATOM 432 NH2 ARG A 31 13.525 -7.514 5.191 1.00 0.00 N ATOM 0 H ARG A 31 7.870 -4.194 6.634 1.00 0.00 H new ATOM 0 HA ARG A 31 8.303 -6.670 5.713 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.007 -5.659 8.497 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.789 -7.000 7.684 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.273 -5.238 5.788 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.939 -4.056 7.038 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.262 -4.367 7.207 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.631 -5.371 8.498 1.00 0.00 H new ATOM 0 HE ARG A 31 12.349 -7.293 7.372 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.505 -4.461 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.414 -5.303 4.010 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.516 -8.368 5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.984 -7.505 4.280 1.00 0.00 H new ATOM 446 N THR A 32 6.342 -6.857 8.345 1.00 0.00 N ATOM 447 CA THR A 32 5.449 -7.740 9.085 1.00 0.00 C ATOM 448 C THR A 32 4.547 -8.526 8.141 1.00 0.00 C ATOM 449 O THR A 32 4.488 -9.755 8.202 1.00 0.00 O ATOM 450 CB THR A 32 4.573 -6.950 10.076 1.00 0.00 C ATOM 451 OG1 THR A 32 3.757 -6.010 9.368 1.00 0.00 O ATOM 452 CG2 THR A 32 5.433 -6.217 11.094 1.00 0.00 C ATOM 0 H THR A 32 6.297 -5.878 8.628 1.00 0.00 H new ATOM 0 HA THR A 32 6.079 -8.434 9.642 1.00 0.00 H new ATOM 0 HB THR A 32 3.935 -7.657 10.606 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.315 -5.274 9.041 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.792 -5.667 11.783 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.030 -6.938 11.652 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.094 -5.520 10.578 1.00 0.00 H new ATOM 460 N HIS A 33 3.845 -7.811 7.268 1.00 0.00 N ATOM 461 CA HIS A 33 2.945 -8.443 6.309 1.00 0.00 C ATOM 462 C HIS A 33 3.731 -9.219 5.257 1.00 0.00 C ATOM 463 O HIS A 33 3.482 -10.403 5.030 1.00 0.00 O ATOM 464 CB HIS A 33 2.066 -7.391 5.633 1.00 0.00 C ATOM 465 CG HIS A 33 1.302 -6.537 6.598 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.400 -7.051 7.506 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.312 -5.199 6.795 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.114 -6.064 8.218 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.423 -4.930 7.807 1.00 0.00 N ATOM 0 H HIS A 33 3.882 -6.794 7.205 1.00 0.00 H new ATOM 0 HA HIS A 33 2.309 -9.143 6.851 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.693 -6.751 5.012 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.362 -7.891 4.967 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.908 -4.477 6.257 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.849 -6.167 9.003 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.212 -4.005 8.180 1.00 0.00 H new