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 164:sc=-0.00951 USER MOD Set 1.2: A 16 CYS SG : rot -46:sc= -0.246 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.34 K(o=-2.7,f=-3.3) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.09 K(o=-2.7,f=-4.3) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.361 X(o=-0.36,f=-0.0069) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.14) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.172 K(o=-0.17,f=-1.6) USER MOD Single : A 32 THR OG1 : rot -29:sc= 0.129 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.230 11.060 4.945 1.00 0.00 N ATOM 96 CA PRO A 10 1.749 10.864 3.588 1.00 0.00 C ATOM 97 C PRO A 10 2.142 9.415 3.322 1.00 0.00 C ATOM 98 O PRO A 10 2.574 9.071 2.222 1.00 0.00 O ATOM 99 CB PRO A 10 2.982 11.769 3.546 1.00 0.00 C ATOM 100 CG PRO A 10 3.414 11.888 4.967 1.00 0.00 C ATOM 101 CD PRO A 10 2.154 11.837 5.787 1.00 0.00 C ATOM 0 HA PRO A 10 1.004 11.100 2.828 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.769 11.337 2.928 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.743 12.744 3.122 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.090 11.077 5.239 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.952 12.821 5.135 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.321 11.355 6.751 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.768 12.835 5.992 1.00 0.00 H new ATOM 109 N TYR A 11 1.989 8.570 4.336 1.00 0.00 N ATOM 110 CA TYR A 11 2.330 7.157 4.211 1.00 0.00 C ATOM 111 C TYR A 11 1.375 6.292 5.029 1.00 0.00 C ATOM 112 O TYR A 11 1.244 6.469 6.240 1.00 0.00 O ATOM 113 CB TYR A 11 3.770 6.917 4.666 1.00 0.00 C ATOM 114 CG TYR A 11 4.745 7.959 4.166 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.135 7.991 2.833 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.276 8.912 5.027 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.026 8.941 2.372 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.166 9.866 4.575 1.00 0.00 C ATOM 119 CZ TYR A 11 6.538 9.877 3.247 1.00 0.00 C ATOM 120 OH TYR A 11 7.425 10.826 2.792 1.00 0.00 O ATOM 0 H TYR A 11 1.631 8.838 5.253 1.00 0.00 H new ATOM 0 HA TYR A 11 2.236 6.878 3.162 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.799 6.897 5.755 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.092 5.935 4.321 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.735 7.261 2.145 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.987 8.906 6.068 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.320 8.951 1.333 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.569 10.600 5.258 1.00 0.00 H new ATOM 0 HH TYR A 11 7.689 11.409 3.534 1.00 0.00 H new ATOM 130 N GLU A 12 0.712 5.356 4.357 1.00 0.00 N ATOM 131 CA GLU A 12 -0.230 4.464 5.021 1.00 0.00 C ATOM 132 C GLU A 12 -0.145 3.054 4.442 1.00 0.00 C ATOM 133 O GLU A 12 0.001 2.875 3.232 1.00 0.00 O ATOM 134 CB GLU A 12 -1.657 4.998 4.882 1.00 0.00 C ATOM 135 CG GLU A 12 -2.713 4.071 5.461 1.00 0.00 C ATOM 136 CD GLU A 12 -4.091 4.321 4.879 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.432 5.500 4.644 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.829 3.338 4.658 1.00 0.00 O ATOM 0 H GLU A 12 0.810 5.196 3.354 1.00 0.00 H new ATOM 0 HA GLU A 12 0.033 4.421 6.078 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.724 5.966 5.379 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.872 5.166 3.827 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.426 3.037 5.273 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.751 4.200 6.543 1.00 0.00 H new ATOM 145 N CYS A 13 -0.236 2.056 5.314 1.00 0.00 N ATOM 146 CA CYS A 13 -0.169 0.662 4.892 1.00 0.00 C ATOM 147 C CYS A 13 -1.435 0.259 4.143 1.00 0.00 C ATOM 148 O CYS A 13 -2.496 0.854 4.331 1.00 0.00 O ATOM 149 CB CYS A 13 0.033 -0.250 6.104 1.00 0.00 C ATOM 150 SG CYS A 13 0.305 -2.001 5.679 1.00 0.00 S ATOM 0 H CYS A 13 -0.356 2.187 6.318 1.00 0.00 H new ATOM 0 HA CYS A 13 0.681 0.553 4.218 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.886 0.110 6.678 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.841 -0.176 6.751 1.00 0.00 H new ATOM 0 HG CYS A 13 0.791 -2.627 6.709 1.00 0.00 H new ATOM 155 N SER A 14 -1.315 -0.756 3.293 1.00 0.00 N ATOM 156 CA SER A 14 -2.449 -1.237 2.512 1.00 0.00 C ATOM 157 C SER A 14 -2.950 -2.575 3.049 1.00 0.00 C ATOM 158 O SER A 14 -4.116 -2.926 2.878 1.00 0.00 O ATOM 159 CB SER A 14 -2.057 -1.380 1.040 1.00 0.00 C ATOM 160 OG SER A 14 -1.878 -0.112 0.434 1.00 0.00 O ATOM 0 H SER A 14 -0.444 -1.261 3.128 1.00 0.00 H new ATOM 0 HA SER A 14 -3.254 -0.507 2.597 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.136 -1.958 0.960 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.829 -1.935 0.507 1.00 0.00 H new ATOM 0 HG SER A 14 -1.626 -0.231 -0.506 1.00 0.00 H new ATOM 166 N GLU A 15 -2.057 -3.316 3.698 1.00 0.00 N ATOM 167 CA GLU A 15 -2.408 -4.615 4.260 1.00 0.00 C ATOM 168 C GLU A 15 -3.363 -4.458 5.440 1.00 0.00 C ATOM 169 O GLU A 15 -4.431 -5.071 5.475 1.00 0.00 O ATOM 170 CB GLU A 15 -1.148 -5.361 4.704 1.00 0.00 C ATOM 171 CG GLU A 15 -0.289 -5.846 3.550 1.00 0.00 C ATOM 172 CD GLU A 15 0.173 -4.716 2.651 1.00 0.00 C ATOM 173 OE1 GLU A 15 0.743 -3.736 3.175 1.00 0.00 O ATOM 174 OE2 GLU A 15 -0.035 -4.810 1.423 1.00 0.00 O ATOM 0 H GLU A 15 -1.087 -3.039 3.847 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.909 -5.194 3.484 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.552 -4.705 5.338 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.439 -6.216 5.314 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.581 -6.370 3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.854 -6.567 2.959 1.00 0.00 H new ATOM 181 N CYS A 16 -2.970 -3.633 6.405 1.00 0.00 N ATOM 182 CA CYS A 16 -3.789 -3.395 7.588 1.00 0.00 C ATOM 183 C CYS A 16 -4.453 -2.022 7.522 1.00 0.00 C ATOM 184 O CYS A 16 -5.643 -1.883 7.802 1.00 0.00 O ATOM 185 CB CYS A 16 -2.936 -3.501 8.853 1.00 0.00 C ATOM 186 SG CYS A 16 -1.589 -2.278 8.947 1.00 0.00 S ATOM 0 H CYS A 16 -2.090 -3.118 6.391 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.569 -4.155 7.619 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.581 -3.383 9.724 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.508 -4.502 8.907 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.972 -2.223 7.804 1.00 0.00 H new ATOM 191 N GLY A 17 -3.674 -1.011 7.150 1.00 0.00 N ATOM 192 CA GLY A 17 -4.203 0.337 7.054 1.00 0.00 C ATOM 193 C GLY A 17 -3.624 1.263 8.105 1.00 0.00 C ATOM 194 O GLY A 17 -4.247 2.257 8.479 1.00 0.00 O ATOM 0 H GLY A 17 -2.686 -1.101 6.913 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.989 0.738 6.063 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.288 0.307 7.159 1.00 0.00 H new ATOM 198 N LYS A 18 -2.428 0.937 8.584 1.00 0.00 N ATOM 199 CA LYS A 18 -1.764 1.746 9.599 1.00 0.00 C ATOM 200 C LYS A 18 -1.055 2.939 8.965 1.00 0.00 C ATOM 201 O LYS A 18 -0.186 2.774 8.110 1.00 0.00 O ATOM 202 CB LYS A 18 -0.757 0.898 10.379 1.00 0.00 C ATOM 203 CG LYS A 18 -0.350 1.507 11.709 1.00 0.00 C ATOM 204 CD LYS A 18 0.591 0.594 12.476 1.00 0.00 C ATOM 205 CE LYS A 18 -0.171 -0.479 13.238 1.00 0.00 C ATOM 206 NZ LYS A 18 0.568 -0.928 14.451 1.00 0.00 N ATOM 0 H LYS A 18 -1.899 0.118 8.285 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.525 2.119 10.285 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.186 -0.088 10.557 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.134 0.753 9.768 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.134 2.468 11.537 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.239 1.701 12.309 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.288 0.124 11.783 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.185 1.185 13.174 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.148 -0.093 13.530 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.348 -1.333 12.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.016 -1.659 14.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.490 -1.320 14.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.715 -0.119 15.087 1.00 0.00 H new ATOM 220 N ALA A 19 -1.433 4.141 9.391 1.00 0.00 N ATOM 221 CA ALA A 19 -0.831 5.361 8.867 1.00 0.00 C ATOM 222 C ALA A 19 0.389 5.767 9.687 1.00 0.00 C ATOM 223 O ALA A 19 0.339 5.801 10.917 1.00 0.00 O ATOM 224 CB ALA A 19 -1.854 6.487 8.846 1.00 0.00 C ATOM 0 H ALA A 19 -2.153 4.295 10.097 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.501 5.165 7.847 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.391 7.392 8.453 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.694 6.204 8.212 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.211 6.673 9.859 1.00 0.00 H new ATOM 230 N PHE A 20 1.483 6.073 8.999 1.00 0.00 N ATOM 231 CA PHE A 20 2.717 6.475 9.664 1.00 0.00 C ATOM 232 C PHE A 20 3.071 7.920 9.326 1.00 0.00 C ATOM 233 O PHE A 20 2.435 8.544 8.478 1.00 0.00 O ATOM 234 CB PHE A 20 3.865 5.549 9.259 1.00 0.00 C ATOM 235 CG PHE A 20 3.627 4.109 9.613 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.686 3.359 8.926 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.344 3.505 10.633 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.465 2.033 9.249 1.00 0.00 C ATOM 239 CE2 PHE A 20 4.127 2.180 10.960 1.00 0.00 C ATOM 240 CZ PHE A 20 3.186 1.443 10.268 1.00 0.00 C ATOM 0 H PHE A 20 1.541 6.050 7.981 1.00 0.00 H new ATOM 0 HA PHE A 20 2.561 6.400 10.740 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.024 5.629 8.184 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.782 5.887 9.742 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.118 3.816 8.129 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.081 4.076 11.179 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.729 1.459 8.705 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.693 1.721 11.757 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.015 0.408 10.523 1.00 0.00 H new ATOM 250 N ASN A 21 4.091 8.446 9.997 1.00 0.00 N ATOM 251 CA ASN A 21 4.530 9.818 9.769 1.00 0.00 C ATOM 252 C ASN A 21 5.581 9.877 8.665 1.00 0.00 C ATOM 253 O ASN A 21 5.506 10.716 7.767 1.00 0.00 O ATOM 254 CB ASN A 21 5.095 10.416 11.059 1.00 0.00 C ATOM 255 CG ASN A 21 4.094 10.386 12.198 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.475 11.400 12.521 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.931 9.220 12.812 1.00 0.00 N ATOM 0 H ASN A 21 4.629 7.943 10.703 1.00 0.00 H new ATOM 0 HA ASN A 21 3.665 10.402 9.454 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.989 9.865 11.350 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.401 11.446 10.875 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.271 9.139 13.585 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.466 8.406 12.510 1.00 0.00 H new ATOM 264 N ARG A 22 6.559 8.980 8.738 1.00 0.00 N ATOM 265 CA ARG A 22 7.625 8.930 7.745 1.00 0.00 C ATOM 266 C ARG A 22 7.428 7.753 6.795 1.00 0.00 C ATOM 267 O ARG A 22 6.646 6.842 7.070 1.00 0.00 O ATOM 268 CB ARG A 22 8.987 8.822 8.433 1.00 0.00 C ATOM 269 CG ARG A 22 9.622 10.168 8.743 1.00 0.00 C ATOM 270 CD ARG A 22 10.613 10.065 9.891 1.00 0.00 C ATOM 271 NE ARG A 22 9.972 10.272 11.187 1.00 0.00 N ATOM 272 CZ ARG A 22 10.514 9.901 12.342 1.00 0.00 C ATOM 273 NH1 ARG A 22 11.699 9.309 12.363 1.00 0.00 N ATOM 274 NH2 ARG A 22 9.869 10.124 13.481 1.00 0.00 N ATOM 0 H ARG A 22 6.635 8.278 9.474 1.00 0.00 H new ATOM 0 HA ARG A 22 7.591 9.852 7.165 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.872 8.262 9.361 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.662 8.250 7.796 1.00 0.00 H new ATOM 0 HG2 ARG A 22 10.130 10.545 7.855 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.844 10.889 8.996 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.087 9.084 9.874 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.403 10.803 9.755 1.00 0.00 H new ATOM 0 HE ARG A 22 9.059 10.726 11.206 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.199 9.137 11.491 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.112 9.026 13.252 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.957 10.580 13.470 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.286 9.839 14.367 1.00 0.00 H new ATOM 288 N LYS A 23 8.143 7.777 5.675 1.00 0.00 N ATOM 289 CA LYS A 23 8.048 6.713 4.683 1.00 0.00 C ATOM 290 C LYS A 23 8.777 5.460 5.159 1.00 0.00 C ATOM 291 O LYS A 23 8.230 4.358 5.114 1.00 0.00 O ATOM 292 CB LYS A 23 8.633 7.179 3.347 1.00 0.00 C ATOM 293 CG LYS A 23 8.533 6.139 2.244 1.00 0.00 C ATOM 294 CD LYS A 23 9.369 6.526 1.036 1.00 0.00 C ATOM 295 CE LYS A 23 10.851 6.288 1.284 1.00 0.00 C ATOM 296 NZ LYS A 23 11.690 6.804 0.167 1.00 0.00 N ATOM 0 H LYS A 23 8.795 8.523 5.432 1.00 0.00 H new ATOM 0 HA LYS A 23 6.994 6.470 4.546 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.116 8.084 3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.680 7.444 3.491 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.865 5.172 2.623 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.491 6.023 1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.047 5.949 0.169 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.203 7.577 0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.146 6.774 2.214 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.031 5.220 1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.693 6.623 0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.426 6.323 -0.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.538 7.827 0.062 1.00 0.00 H new ATOM 310 N ASP A 24 10.012 5.636 5.615 1.00 0.00 N ATOM 311 CA ASP A 24 10.814 4.520 6.102 1.00 0.00 C ATOM 312 C ASP A 24 10.055 3.727 7.162 1.00 0.00 C ATOM 313 O ASP A 24 9.995 2.499 7.107 1.00 0.00 O ATOM 314 CB ASP A 24 12.137 5.028 6.678 1.00 0.00 C ATOM 315 CG ASP A 24 13.078 3.898 7.049 1.00 0.00 C ATOM 316 OD1 ASP A 24 12.810 3.211 8.057 1.00 0.00 O ATOM 317 OD2 ASP A 24 14.082 3.702 6.333 1.00 0.00 O ATOM 0 H ASP A 24 10.480 6.541 5.658 1.00 0.00 H new ATOM 0 HA ASP A 24 11.023 3.860 5.260 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.622 5.677 5.949 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.937 5.635 7.561 1.00 0.00 H new ATOM 322 N GLN A 25 9.478 4.438 8.125 1.00 0.00 N ATOM 323 CA GLN A 25 8.725 3.800 9.198 1.00 0.00 C ATOM 324 C GLN A 25 7.715 2.804 8.637 1.00 0.00 C ATOM 325 O GLN A 25 7.670 1.647 9.057 1.00 0.00 O ATOM 326 CB GLN A 25 8.005 4.854 10.041 1.00 0.00 C ATOM 327 CG GLN A 25 8.946 5.826 10.733 1.00 0.00 C ATOM 328 CD GLN A 25 9.996 5.125 11.572 1.00 0.00 C ATOM 329 OE1 GLN A 25 9.673 4.383 12.500 1.00 0.00 O ATOM 330 NE2 GLN A 25 11.263 5.357 11.250 1.00 0.00 N ATOM 0 H GLN A 25 9.517 5.456 8.184 1.00 0.00 H new ATOM 0 HA GLN A 25 9.429 3.259 9.830 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.323 5.414 9.402 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.397 4.352 10.793 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.439 6.444 9.983 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.367 6.496 11.368 1.00 0.00 H new ATOM 0 HE21 GLN A 25 11.486 5.979 10.473 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.013 4.913 11.779 1.00 0.00 H new ATOM 339 N LEU A 26 6.907 3.260 7.687 1.00 0.00 N ATOM 340 CA LEU A 26 5.897 2.409 7.068 1.00 0.00 C ATOM 341 C LEU A 26 6.541 1.206 6.386 1.00 0.00 C ATOM 342 O LEU A 26 6.080 0.075 6.537 1.00 0.00 O ATOM 343 CB LEU A 26 5.081 3.210 6.050 1.00 0.00 C ATOM 344 CG LEU A 26 4.286 2.390 5.034 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.092 1.726 5.702 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.832 3.269 3.878 1.00 0.00 C ATOM 0 H LEU A 26 6.931 4.215 7.328 1.00 0.00 H new ATOM 0 HA LEU A 26 5.233 2.046 7.853 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.386 3.850 6.594 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.760 3.867 5.506 1.00 0.00 H new ATOM 0 HG LEU A 26 4.935 1.609 4.637 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.538 1.147 4.964 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.440 1.065 6.495 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.441 2.490 6.126 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.268 2.669 3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.199 4.071 4.258 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.703 3.697 3.383 1.00 0.00 H new ATOM 358 N ILE A 27 7.611 1.459 5.640 1.00 0.00 N ATOM 359 CA ILE A 27 8.321 0.396 4.939 1.00 0.00 C ATOM 360 C ILE A 27 8.771 -0.695 5.905 1.00 0.00 C ATOM 361 O ILE A 27 8.514 -1.878 5.684 1.00 0.00 O ATOM 362 CB ILE A 27 9.550 0.940 4.188 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.126 2.004 3.173 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.293 -0.193 3.496 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.282 2.809 2.622 1.00 0.00 C ATOM 0 H ILE A 27 8.005 2.390 5.505 1.00 0.00 H new ATOM 0 HA ILE A 27 7.622 -0.027 4.217 1.00 0.00 H new ATOM 0 HB ILE A 27 10.223 1.402 4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.605 1.519 2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.414 2.682 3.645 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.159 0.208 2.970 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.624 -0.918 4.239 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.629 -0.681 2.783 1.00 0.00 H new ATOM 0 HD11 ILE A 27 9.907 3.543 1.909 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.790 3.322 3.439 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.983 2.142 2.121 1.00 0.00 H new ATOM 377 N SER A 28 9.442 -0.287 6.977 1.00 0.00 N ATOM 378 CA SER A 28 9.929 -1.230 7.977 1.00 0.00 C ATOM 379 C SER A 28 8.775 -2.013 8.595 1.00 0.00 C ATOM 380 O SER A 28 8.938 -3.162 9.006 1.00 0.00 O ATOM 381 CB SER A 28 10.702 -0.491 9.071 1.00 0.00 C ATOM 382 OG SER A 28 11.090 -1.376 10.108 1.00 0.00 O ATOM 0 H SER A 28 9.661 0.689 7.175 1.00 0.00 H new ATOM 0 HA SER A 28 10.597 -1.934 7.481 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.586 -0.020 8.641 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.083 0.307 9.482 1.00 0.00 H new ATOM 0 HG SER A 28 11.584 -0.880 10.794 1.00 0.00 H new ATOM 388 N HIS A 29 7.606 -1.382 8.656 1.00 0.00 N ATOM 389 CA HIS A 29 6.423 -2.018 9.223 1.00 0.00 C ATOM 390 C HIS A 29 5.891 -3.103 8.292 1.00 0.00 C ATOM 391 O HIS A 29 5.491 -4.177 8.741 1.00 0.00 O ATOM 392 CB HIS A 29 5.334 -0.977 9.486 1.00 0.00 C ATOM 393 CG HIS A 29 3.946 -1.539 9.448 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.338 -2.116 10.543 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.046 -1.608 8.440 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.125 -2.517 10.209 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.923 -2.220 8.938 1.00 0.00 N ATOM 0 H HIS A 29 7.453 -0.431 8.320 1.00 0.00 H new ATOM 0 HA HIS A 29 6.708 -2.481 10.168 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.506 -0.522 10.461 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.416 -0.182 8.744 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.759 -2.217 11.466 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.185 -1.248 7.431 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.418 -3.005 10.864 1.00 0.00 H new ATOM 405 N GLN A 30 5.888 -2.814 6.995 1.00 0.00 N ATOM 406 CA GLN A 30 5.404 -3.765 6.001 1.00 0.00 C ATOM 407 C GLN A 30 6.093 -5.116 6.160 1.00 0.00 C ATOM 408 O GLN A 30 5.564 -6.147 5.742 1.00 0.00 O ATOM 409 CB GLN A 30 5.636 -3.223 4.590 1.00 0.00 C ATOM 410 CG GLN A 30 4.751 -2.038 4.240 1.00 0.00 C ATOM 411 CD GLN A 30 5.082 -1.442 2.886 1.00 0.00 C ATOM 412 OE1 GLN A 30 6.245 -1.180 2.578 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.059 -1.225 2.068 1.00 0.00 N ATOM 0 H GLN A 30 6.215 -1.929 6.608 1.00 0.00 H new ATOM 0 HA GLN A 30 4.334 -3.903 6.157 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.680 -2.928 4.491 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.461 -4.022 3.870 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.708 -2.354 4.249 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.858 -1.270 5.007 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.111 -1.457 2.364 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.221 -0.826 1.143 1.00 0.00 H new ATOM 422 N ARG A 31 7.276 -5.104 6.765 1.00 0.00 N ATOM 423 CA ARG A 31 8.039 -6.328 6.977 1.00 0.00 C ATOM 424 C ARG A 31 7.267 -7.303 7.861 1.00 0.00 C ATOM 425 O ARG A 31 7.435 -8.519 7.759 1.00 0.00 O ATOM 426 CB ARG A 31 9.392 -6.008 7.614 1.00 0.00 C ATOM 427 CG ARG A 31 10.206 -4.988 6.834 1.00 0.00 C ATOM 428 CD ARG A 31 11.092 -5.659 5.795 1.00 0.00 C ATOM 429 NE ARG A 31 10.323 -6.147 4.654 1.00 0.00 N ATOM 430 CZ ARG A 31 9.804 -5.353 3.724 1.00 0.00 C ATOM 431 NH1 ARG A 31 9.970 -4.040 3.800 1.00 0.00 N ATOM 432 NH2 ARG A 31 9.117 -5.873 2.715 1.00 0.00 N ATOM 0 H ARG A 31 7.727 -4.260 7.117 1.00 0.00 H new ATOM 0 HA ARG A 31 8.204 -6.796 6.006 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.229 -5.634 8.625 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.969 -6.929 7.704 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.534 -4.285 6.342 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.823 -4.411 7.522 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.845 -4.951 5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.625 -6.491 6.256 1.00 0.00 H new ATOM 0 HE ARG A 31 10.176 -7.153 4.566 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.498 -3.637 4.574 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.570 -3.433 3.084 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.987 -6.883 2.653 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.719 -5.263 2.001 1.00 0.00 H new ATOM 446 N THR A 32 6.419 -6.762 8.730 1.00 0.00 N ATOM 447 CA THR A 32 5.623 -7.583 9.634 1.00 0.00 C ATOM 448 C THR A 32 4.498 -8.290 8.886 1.00 0.00 C ATOM 449 O THR A 32 3.871 -9.210 9.413 1.00 0.00 O ATOM 450 CB THR A 32 5.016 -6.740 10.771 1.00 0.00 C ATOM 451 OG1 THR A 32 4.490 -7.598 11.790 1.00 0.00 O ATOM 452 CG2 THR A 32 3.913 -5.834 10.245 1.00 0.00 C ATOM 0 H THR A 32 6.266 -5.758 8.827 1.00 0.00 H new ATOM 0 HA THR A 32 6.296 -8.326 10.062 1.00 0.00 H new ATOM 0 HB THR A 32 5.805 -6.117 11.192 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.200 -8.443 11.388 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.500 -5.249 11.067 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.323 -5.162 9.491 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.125 -6.441 9.800 1.00 0.00 H new ATOM 460 N HIS A 33 4.247 -7.857 7.655 1.00 0.00 N ATOM 461 CA HIS A 33 3.198 -8.451 6.834 1.00 0.00 C ATOM 462 C HIS A 33 3.757 -9.578 5.970 1.00 0.00 C ATOM 463 O HIS A 33 3.146 -10.639 5.848 1.00 0.00 O ATOM 464 CB HIS A 33 2.551 -7.386 5.948 1.00 0.00 C ATOM 465 CG HIS A 33 1.551 -6.534 6.667 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.382 -7.034 7.201 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.552 -5.209 6.942 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.293 -6.053 7.772 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.395 -4.934 7.628 1.00 0.00 N ATOM 0 H HIS A 33 4.756 -7.097 7.204 1.00 0.00 H new ATOM 0 HA HIS A 33 2.442 -8.868 7.499 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.331 -6.746 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.061 -7.875 5.106 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.320 -4.500 6.672 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.246 -6.149 8.272 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.113 -4.016 7.971 1.00 0.00 H new