USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 26 SER OG : rot 180:sc= -0.0166 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.38 K(o=-1.4,f=-4.7!) USER MOD Set 2.1: A 15 CYS SG : rot 130:sc= 0.345 USER MOD Set 2.2: A 18 CYS SG : rot -41:sc= 0.721 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.16! C(o=-4.5!,f=-9!) USER MOD Set 2.4: A 35 HIS :FLIP no HD1:sc= -2.37 F(o=-5.3!,f=-4.5) USER MOD Single : A 13 HIS : no HD1:sc= -0.01 X(o=-0.01,f=-0.00079) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0624 K(o=-0.062,f=-1.6!) USER MOD Single : A 30 GLN : amide:sc= -0.115 K(o=-0.12,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 0.921 10.004 -3.388 1.00 0.00 N ATOM 137 CA HIS A 13 0.342 8.677 -3.211 1.00 0.00 C ATOM 138 C HIS A 13 -1.024 8.766 -2.536 1.00 0.00 C ATOM 139 O HIS A 13 -1.123 9.100 -1.356 1.00 0.00 O ATOM 140 CB HIS A 13 1.277 7.796 -2.381 1.00 0.00 C ATOM 141 CG HIS A 13 2.674 7.735 -2.917 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.134 6.699 -3.702 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.714 8.590 -2.778 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.397 6.918 -4.022 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.773 8.060 -3.473 1.00 0.00 N ATOM 0 HA HIS A 13 0.213 8.230 -4.196 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.305 8.172 -1.358 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.869 6.786 -2.338 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.711 9.517 -2.224 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.016 6.274 -4.629 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.699 8.479 -3.553 1.00 0.00 H new ATOM 153 N ARG A 14 -2.073 8.467 -3.295 1.00 0.00 N ATOM 154 CA ARG A 14 -3.433 8.515 -2.771 1.00 0.00 C ATOM 155 C ARG A 14 -3.876 7.139 -2.281 1.00 0.00 C ATOM 156 O ARG A 14 -3.595 6.122 -2.916 1.00 0.00 O ATOM 157 CB ARG A 14 -4.398 9.021 -3.845 1.00 0.00 C ATOM 158 CG ARG A 14 -5.845 9.077 -3.385 1.00 0.00 C ATOM 159 CD ARG A 14 -6.807 8.958 -4.556 1.00 0.00 C ATOM 160 NE ARG A 14 -6.584 9.999 -5.556 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.397 10.219 -6.583 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.483 9.475 -6.744 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.126 11.185 -7.451 1.00 0.00 N ATOM 0 H ARG A 14 -2.008 8.189 -4.274 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.446 9.204 -1.926 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.087 10.017 -4.161 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.328 8.373 -4.719 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.033 8.272 -2.675 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.025 10.015 -2.859 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.693 7.979 -5.021 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.832 9.020 -4.191 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.758 10.590 -5.460 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.695 8.732 -6.078 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.106 9.646 -7.533 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.292 11.760 -7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.751 11.353 -8.239 1.00 0.00 H new ATOM 177 N CYS A 15 -4.570 7.116 -1.148 1.00 0.00 N ATOM 178 CA CYS A 15 -5.051 5.866 -0.572 1.00 0.00 C ATOM 179 C CYS A 15 -6.381 5.456 -1.197 1.00 0.00 C ATOM 180 O CYS A 15 -7.151 6.301 -1.654 1.00 0.00 O ATOM 181 CB CYS A 15 -5.209 6.007 0.944 1.00 0.00 C ATOM 182 SG CYS A 15 -5.721 4.474 1.784 1.00 0.00 S ATOM 0 H CYS A 15 -4.812 7.949 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.316 5.090 -0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.262 6.342 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.944 6.785 1.151 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.931 4.246 2.791 1.00 0.00 H new ATOM 187 N SER A 16 -6.644 4.153 -1.213 1.00 0.00 N ATOM 188 CA SER A 16 -7.879 3.629 -1.785 1.00 0.00 C ATOM 189 C SER A 16 -8.849 3.204 -0.687 1.00 0.00 C ATOM 190 O SER A 16 -10.066 3.256 -0.864 1.00 0.00 O ATOM 191 CB SER A 16 -7.578 2.443 -2.703 1.00 0.00 C ATOM 192 OG SER A 16 -6.833 2.851 -3.837 1.00 0.00 O ATOM 0 H SER A 16 -6.018 3.441 -0.836 1.00 0.00 H new ATOM 0 HA SER A 16 -8.345 4.422 -2.370 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.021 1.685 -2.152 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.512 1.982 -3.024 1.00 0.00 H new ATOM 0 HG SER A 16 -6.652 2.074 -4.407 1.00 0.00 H new ATOM 198 N ASP A 17 -8.301 2.785 0.448 1.00 0.00 N ATOM 199 CA ASP A 17 -9.116 2.351 1.577 1.00 0.00 C ATOM 200 C ASP A 17 -10.005 3.487 2.073 1.00 0.00 C ATOM 201 O ASP A 17 -11.200 3.299 2.304 1.00 0.00 O ATOM 202 CB ASP A 17 -8.225 1.850 2.715 1.00 0.00 C ATOM 203 CG ASP A 17 -7.690 0.455 2.460 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.454 -0.516 2.644 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.508 0.334 2.076 1.00 0.00 O ATOM 0 H ASP A 17 -7.295 2.737 0.611 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.754 1.534 1.240 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.390 2.538 2.848 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.793 1.854 3.646 1.00 0.00 H new ATOM 210 N CYS A 18 -9.414 4.666 2.236 1.00 0.00 N ATOM 211 CA CYS A 18 -10.151 5.833 2.706 1.00 0.00 C ATOM 212 C CYS A 18 -10.294 6.870 1.596 1.00 0.00 C ATOM 213 O CYS A 18 -11.374 7.418 1.378 1.00 0.00 O ATOM 214 CB CYS A 18 -9.446 6.455 3.913 1.00 0.00 C ATOM 215 SG CYS A 18 -7.680 6.809 3.641 1.00 0.00 S ATOM 0 H CYS A 18 -8.426 4.839 2.049 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.147 5.507 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.954 7.382 4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.544 5.781 4.764 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.136 5.826 2.987 1.00 0.00 H new ATOM 220 N GLY A 19 -9.195 7.134 0.895 1.00 0.00 N ATOM 221 CA GLY A 19 -9.218 8.104 -0.184 1.00 0.00 C ATOM 222 C GLY A 19 -8.480 9.380 0.168 1.00 0.00 C ATOM 223 O GLY A 19 -8.945 10.479 -0.136 1.00 0.00 O ATOM 0 H GLY A 19 -8.289 6.693 1.055 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.770 7.663 -1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.252 8.343 -0.432 1.00 0.00 H new ATOM 227 N LYS A 20 -7.326 9.237 0.811 1.00 0.00 N ATOM 228 CA LYS A 20 -6.521 10.387 1.206 1.00 0.00 C ATOM 229 C LYS A 20 -5.392 10.628 0.209 1.00 0.00 C ATOM 230 O LYS A 20 -5.292 9.942 -0.809 1.00 0.00 O ATOM 231 CB LYS A 20 -5.943 10.174 2.606 1.00 0.00 C ATOM 232 CG LYS A 20 -6.831 10.705 3.718 1.00 0.00 C ATOM 233 CD LYS A 20 -6.322 10.285 5.087 1.00 0.00 C ATOM 234 CE LYS A 20 -6.670 11.315 6.151 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.794 10.698 7.501 1.00 0.00 N ATOM 0 H LYS A 20 -6.927 8.335 1.070 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.167 11.265 1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.777 9.108 2.763 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.970 10.661 2.666 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.874 11.793 3.663 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.848 10.339 3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.754 9.321 5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.241 10.151 5.049 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.901 12.087 6.174 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.607 11.806 5.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.032 11.432 8.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.545 9.979 7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.892 10.252 7.763 1.00 0.00 H new ATOM 249 N PHE A 21 -4.543 11.605 0.509 1.00 0.00 N ATOM 250 CA PHE A 21 -3.420 11.936 -0.360 1.00 0.00 C ATOM 251 C PHE A 21 -2.159 12.202 0.457 1.00 0.00 C ATOM 252 O PHE A 21 -2.231 12.634 1.607 1.00 0.00 O ATOM 253 CB PHE A 21 -3.754 13.160 -1.216 1.00 0.00 C ATOM 254 CG PHE A 21 -2.748 13.426 -2.299 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.786 12.718 -3.489 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.763 14.386 -2.126 1.00 0.00 C ATOM 257 CE1 PHE A 21 -1.861 12.961 -4.487 1.00 0.00 C ATOM 258 CE2 PHE A 21 -0.836 14.634 -3.121 1.00 0.00 C ATOM 259 CZ PHE A 21 -0.885 13.920 -4.303 1.00 0.00 C ATOM 0 H PHE A 21 -4.611 12.182 1.348 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.235 11.083 -1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.735 13.020 -1.669 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.823 14.036 -0.572 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.548 11.967 -3.639 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.719 14.946 -1.204 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.902 12.401 -5.410 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.074 15.385 -2.975 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.161 14.112 -5.081 1.00 0.00 H new ATOM 269 N PHE A 22 -1.005 11.940 -0.146 1.00 0.00 N ATOM 270 CA PHE A 22 0.273 12.148 0.525 1.00 0.00 C ATOM 271 C PHE A 22 1.337 12.616 -0.464 1.00 0.00 C ATOM 272 O PHE A 22 1.098 12.670 -1.671 1.00 0.00 O ATOM 273 CB PHE A 22 0.730 10.859 1.211 1.00 0.00 C ATOM 274 CG PHE A 22 -0.273 10.311 2.186 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.503 9.846 1.747 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.014 10.260 3.540 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.428 9.342 2.642 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.907 9.756 4.440 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.129 9.296 3.989 1.00 0.00 C ATOM 0 H PHE A 22 -0.928 11.583 -1.098 1.00 0.00 H new ATOM 0 HA PHE A 22 0.136 12.923 1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.935 10.105 0.451 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.668 11.048 1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.741 9.878 0.694 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.968 10.618 3.897 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.384 8.985 2.288 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.671 9.722 5.493 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.850 8.901 4.689 1.00 0.00 H new ATOM 289 N LEU A 23 2.512 12.953 0.056 1.00 0.00 N ATOM 290 CA LEU A 23 3.614 13.417 -0.779 1.00 0.00 C ATOM 291 C LEU A 23 4.865 12.577 -0.546 1.00 0.00 C ATOM 292 O LEU A 23 5.628 12.312 -1.475 1.00 0.00 O ATOM 293 CB LEU A 23 3.914 14.889 -0.491 1.00 0.00 C ATOM 294 CG LEU A 23 2.909 15.900 -1.047 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.916 15.878 -2.567 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.513 15.612 -0.514 1.00 0.00 C ATOM 0 H LEU A 23 2.726 12.914 1.053 1.00 0.00 H new ATOM 0 HA LEU A 23 3.316 13.311 -1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.974 15.022 0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.898 15.125 -0.896 1.00 0.00 H new ATOM 0 HG LEU A 23 3.204 16.896 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.195 16.603 -2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.912 16.133 -2.930 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.646 14.882 -2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.811 16.341 -0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.209 14.609 -0.814 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.518 15.680 0.574 1.00 0.00 H new ATOM 308 N GLN A 24 5.068 12.159 0.699 1.00 0.00 N ATOM 309 CA GLN A 24 6.226 11.347 1.053 1.00 0.00 C ATOM 310 C GLN A 24 5.851 9.871 1.136 1.00 0.00 C ATOM 311 O GLN A 24 5.101 9.460 2.020 1.00 0.00 O ATOM 312 CB GLN A 24 6.813 11.812 2.387 1.00 0.00 C ATOM 313 CG GLN A 24 7.195 13.283 2.403 1.00 0.00 C ATOM 314 CD GLN A 24 8.521 13.550 1.719 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.297 12.629 1.462 1.00 0.00 O ATOM 316 NE2 GLN A 24 8.789 14.815 1.418 1.00 0.00 N ATOM 0 H GLN A 24 4.446 12.369 1.479 1.00 0.00 H new ATOM 0 HA GLN A 24 6.976 11.469 0.272 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.088 11.625 3.179 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.695 11.213 2.615 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.414 13.862 1.911 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.247 13.630 3.435 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.118 15.547 1.649 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.666 15.054 0.956 1.00 0.00 H new ATOM 325 N ALA A 25 6.379 9.079 0.208 1.00 0.00 N ATOM 326 CA ALA A 25 6.101 7.648 0.178 1.00 0.00 C ATOM 327 C ALA A 25 5.978 7.082 1.589 1.00 0.00 C ATOM 328 O ALA A 25 4.920 6.589 1.979 1.00 0.00 O ATOM 329 CB ALA A 25 7.189 6.915 -0.593 1.00 0.00 C ATOM 0 H ALA A 25 7.001 9.404 -0.532 1.00 0.00 H new ATOM 0 HA ALA A 25 5.148 7.499 -0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.969 5.848 -0.607 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.227 7.291 -1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.152 7.080 -0.109 1.00 0.00 H new ATOM 335 N SER A 26 7.066 7.157 2.348 1.00 0.00 N ATOM 336 CA SER A 26 7.081 6.648 3.715 1.00 0.00 C ATOM 337 C SER A 26 5.779 6.987 4.435 1.00 0.00 C ATOM 338 O SER A 26 5.076 6.102 4.919 1.00 0.00 O ATOM 339 CB SER A 26 8.269 7.228 4.484 1.00 0.00 C ATOM 340 OG SER A 26 8.341 8.634 4.328 1.00 0.00 O ATOM 0 H SER A 26 7.949 7.565 2.040 1.00 0.00 H new ATOM 0 HA SER A 26 7.180 5.563 3.672 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.177 6.981 5.542 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.193 6.772 4.129 1.00 0.00 H new ATOM 0 HG SER A 26 9.108 8.980 4.831 1.00 0.00 H new ATOM 346 N ASN A 27 5.465 8.277 4.500 1.00 0.00 N ATOM 347 CA ASN A 27 4.249 8.735 5.161 1.00 0.00 C ATOM 348 C ASN A 27 3.022 8.027 4.594 1.00 0.00 C ATOM 349 O ASN A 27 2.070 7.735 5.319 1.00 0.00 O ATOM 350 CB ASN A 27 4.096 10.249 5.002 1.00 0.00 C ATOM 351 CG ASN A 27 5.302 11.009 5.522 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.322 10.415 5.868 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.188 12.331 5.578 1.00 0.00 N ATOM 0 H ASN A 27 6.036 9.023 4.103 1.00 0.00 H new ATOM 0 HA ASN A 27 4.329 8.494 6.221 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.945 10.488 3.949 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.204 10.579 5.534 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.966 12.896 5.919 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.323 12.781 5.280 1.00 0.00 H new ATOM 360 N PHE A 28 3.052 7.753 3.295 1.00 0.00 N ATOM 361 CA PHE A 28 1.943 7.079 2.630 1.00 0.00 C ATOM 362 C PHE A 28 1.886 5.606 3.024 1.00 0.00 C ATOM 363 O PHE A 28 0.812 5.005 3.067 1.00 0.00 O ATOM 364 CB PHE A 28 2.077 7.207 1.111 1.00 0.00 C ATOM 365 CG PHE A 28 1.152 6.301 0.349 1.00 0.00 C ATOM 366 CD1 PHE A 28 1.544 5.017 0.008 1.00 0.00 C ATOM 367 CD2 PHE A 28 -0.109 6.735 -0.027 1.00 0.00 C ATOM 368 CE1 PHE A 28 0.696 4.181 -0.693 1.00 0.00 C ATOM 369 CE2 PHE A 28 -0.962 5.903 -0.728 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.559 4.625 -1.062 1.00 0.00 C ATOM 0 H PHE A 28 3.832 7.987 2.681 1.00 0.00 H new ATOM 0 HA PHE A 28 1.017 7.558 2.948 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.880 8.240 0.823 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.106 6.987 0.825 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.524 4.665 0.293 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.429 7.734 0.230 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.014 3.182 -0.952 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.943 6.252 -1.014 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.224 3.974 -1.611 1.00 0.00 H new ATOM 380 N ILE A 29 3.049 5.031 3.311 1.00 0.00 N ATOM 381 CA ILE A 29 3.132 3.630 3.702 1.00 0.00 C ATOM 382 C ILE A 29 2.630 3.426 5.127 1.00 0.00 C ATOM 383 O ILE A 29 1.806 2.549 5.386 1.00 0.00 O ATOM 384 CB ILE A 29 4.575 3.101 3.597 1.00 0.00 C ATOM 385 CG1 ILE A 29 5.106 3.282 2.174 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.633 1.637 4.008 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.540 2.834 2.002 1.00 0.00 C ATOM 0 H ILE A 29 3.947 5.514 3.280 1.00 0.00 H new ATOM 0 HA ILE A 29 2.498 3.072 3.013 1.00 0.00 H new ATOM 0 HB ILE A 29 5.207 3.674 4.275 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.474 2.722 1.485 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.027 4.333 1.896 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.659 1.277 3.929 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.291 1.534 5.038 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.991 1.049 3.352 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.849 2.992 0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.184 3.412 2.665 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.622 1.775 2.248 1.00 0.00 H new ATOM 399 N GLN A 30 3.131 4.243 6.048 1.00 0.00 N ATOM 400 CA GLN A 30 2.732 4.153 7.447 1.00 0.00 C ATOM 401 C GLN A 30 1.253 4.487 7.614 1.00 0.00 C ATOM 402 O GLN A 30 0.705 4.392 8.713 1.00 0.00 O ATOM 403 CB GLN A 30 3.580 5.096 8.303 1.00 0.00 C ATOM 404 CG GLN A 30 5.056 5.085 7.941 1.00 0.00 C ATOM 405 CD GLN A 30 5.937 5.588 9.067 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.645 5.371 10.243 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.023 6.265 8.712 1.00 0.00 N ATOM 0 H GLN A 30 3.814 4.974 5.850 1.00 0.00 H new ATOM 0 HA GLN A 30 2.894 3.128 7.780 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.197 6.111 8.199 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.470 4.819 9.352 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.354 4.070 7.677 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.214 5.703 7.057 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.226 6.422 7.725 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.654 6.628 9.427 1.00 0.00 H new ATOM 416 N HIS A 31 0.613 4.879 6.518 1.00 0.00 N ATOM 417 CA HIS A 31 -0.804 5.227 6.543 1.00 0.00 C ATOM 418 C HIS A 31 -1.660 4.051 6.083 1.00 0.00 C ATOM 419 O HIS A 31 -2.774 3.855 6.569 1.00 0.00 O ATOM 420 CB HIS A 31 -1.067 6.443 5.654 1.00 0.00 C ATOM 421 CG HIS A 31 -2.491 6.558 5.204 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.485 7.112 5.983 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.086 6.188 4.045 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.629 7.076 5.324 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.414 6.520 4.145 1.00 0.00 N ATOM 0 H HIS A 31 1.052 4.964 5.601 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.075 5.471 7.570 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.792 7.347 6.198 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.421 6.389 4.778 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.605 5.719 3.199 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.579 7.439 5.687 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.120 6.363 3.426 1.00 0.00 H new ATOM 433 N ARG A 32 -1.133 3.273 5.144 1.00 0.00 N ATOM 434 CA ARG A 32 -1.850 2.118 4.617 1.00 0.00 C ATOM 435 C ARG A 32 -1.899 0.993 5.647 1.00 0.00 C ATOM 436 O ARG A 32 -2.605 0.001 5.464 1.00 0.00 O ATOM 437 CB ARG A 32 -1.185 1.620 3.333 1.00 0.00 C ATOM 438 CG ARG A 32 -1.003 2.703 2.282 1.00 0.00 C ATOM 439 CD ARG A 32 -2.183 2.754 1.324 1.00 0.00 C ATOM 440 NE ARG A 32 -2.322 1.517 0.561 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.043 1.416 -0.550 1.00 0.00 C ATOM 442 NH1 ARG A 32 -3.685 2.474 -1.026 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.121 0.255 -1.189 1.00 0.00 N ATOM 0 H ARG A 32 -0.212 3.421 4.732 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.871 2.427 4.392 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.211 1.197 3.579 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.786 0.814 2.912 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.888 3.670 2.771 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.086 2.518 1.722 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.099 2.938 1.886 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.057 3.591 0.637 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.839 0.685 0.900 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.626 3.368 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.238 2.394 -1.879 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.627 -0.561 -0.827 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.675 0.179 -2.042 1.00 0.00 H new ATOM 457 N ARG A 33 -1.143 1.154 6.728 1.00 0.00 N ATOM 458 CA ARG A 33 -1.099 0.151 7.786 1.00 0.00 C ATOM 459 C ARG A 33 -2.362 0.206 8.640 1.00 0.00 C ATOM 460 O ARG A 33 -2.906 -0.828 9.027 1.00 0.00 O ATOM 461 CB ARG A 33 0.135 0.362 8.666 1.00 0.00 C ATOM 462 CG ARG A 33 1.170 1.290 8.052 1.00 0.00 C ATOM 463 CD ARG A 33 2.579 0.916 8.483 1.00 0.00 C ATOM 464 NE ARG A 33 2.980 1.608 9.705 1.00 0.00 N ATOM 465 CZ ARG A 33 3.958 1.190 10.500 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.633 0.087 10.202 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.264 1.874 11.594 1.00 0.00 N ATOM 0 H ARG A 33 -0.553 1.969 6.894 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.040 -0.832 7.319 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.180 0.768 9.627 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.598 -0.604 8.865 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.098 1.249 6.965 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.959 2.318 8.347 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.636 -0.161 8.641 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.279 1.158 7.683 1.00 0.00 H new ATOM 0 HE ARG A 33 2.481 2.460 9.962 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.401 -0.441 9.361 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.384 -0.232 10.814 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.748 2.723 11.826 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.016 1.551 12.204 1.00 0.00 H new ATOM 481 N ILE A 34 -2.820 1.419 8.931 1.00 0.00 N ATOM 482 CA ILE A 34 -4.019 1.608 9.739 1.00 0.00 C ATOM 483 C ILE A 34 -5.143 0.685 9.280 1.00 0.00 C ATOM 484 O ILE A 34 -5.841 0.085 10.098 1.00 0.00 O ATOM 485 CB ILE A 34 -4.512 3.066 9.683 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.381 3.286 8.443 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.330 4.025 9.685 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.938 4.688 8.336 1.00 0.00 C ATOM 0 H ILE A 34 -2.380 2.285 8.620 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.748 1.364 10.766 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.117 3.264 10.568 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.791 3.069 7.553 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.208 2.576 8.458 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.694 5.052 9.645 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.747 3.882 10.595 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.701 3.829 8.817 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.544 4.771 7.434 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.556 4.902 9.208 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.117 5.403 8.289 1.00 0.00 H new ATOM 500 N HIS A 35 -5.311 0.575 7.966 1.00 0.00 N ATOM 501 CA HIS A 35 -6.349 -0.278 7.397 1.00 0.00 C ATOM 502 C HIS A 35 -5.966 -1.750 7.513 1.00 0.00 C ATOM 503 O HIS A 35 -6.823 -2.633 7.449 1.00 0.00 O ATOM 504 CB HIS A 35 -6.590 0.085 5.932 1.00 0.00 C ATOM 505 CG HIS A 35 -6.677 1.560 5.687 1.00 0.00 C ATOM 506 ND1 HIS A 35 -5.795 2.417 5.122 1.00 0.00 N flip ATOM 507 CD2 HIS A 35 -7.774 2.318 6.039 1.00 0.00 C flip ATOM 508 CE1 HIS A 35 -6.369 3.665 5.142 1.00 0.00 C flip ATOM 509 NE2 HIS A 35 -7.563 3.577 5.700 1.00 0.00 N flip ATOM 0 H HIS A 35 -4.742 1.065 7.276 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.268 -0.115 7.960 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.784 -0.329 5.326 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.514 -0.386 5.597 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.666 1.941 6.517 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.918 4.570 4.763 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.212 4.350 5.845 1.00 0.00 H new