USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 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 683 CYS SG : rot 140:sc= 0.722 USER MOD Set 1.2: A 686 CYS SG : rot -57:sc= 1.14 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.582 K(o=-0.32,f=-5!) USER MOD Set 1.4: A 703 HIS : no HD1:sc= -2.76 K(o=-0.32,f=-1.5) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -2.94! C(o=-2.9!,f=-4.4!) USER MOD Single : A 684 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 688 LYS NZ :NH3+ -176:sc= 0.696 (180deg=0.646) USER MOD Single : A 691 SER OG : rot 180:sc= 0 USER MOD Single : A 692 GLN : amide:sc= -0.0526 K(o=-0.053,f=-1.4!) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.049 USER MOD Single : A 694 SER OG : rot 180:sc= 0 USER MOD Single : A 695 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 700 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -2.058 4.190 1.496 1.00 0.00 N ATOM 117 CA PRO A 680 -2.559 2.966 0.864 1.00 0.00 C ATOM 118 C PRO A 680 -1.443 1.971 0.561 1.00 0.00 C ATOM 119 O PRO A 680 -1.570 0.778 0.835 1.00 0.00 O ATOM 120 CB PRO A 680 -3.193 3.470 -0.434 1.00 0.00 C ATOM 121 CG PRO A 680 -2.482 4.744 -0.734 1.00 0.00 C ATOM 122 CD PRO A 680 -2.148 5.355 0.599 1.00 0.00 C ATOM 0 HA PRO A 680 -3.251 2.428 1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -3.069 2.748 -1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.264 3.633 -0.314 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.579 4.559 -1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -3.110 5.412 -1.323 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.209 5.908 0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.918 6.054 0.925 1.00 0.00 H new ATOM 130 N TYR A 681 -0.350 2.471 -0.004 1.00 0.00 N ATOM 131 CA TYR A 681 0.788 1.626 -0.347 1.00 0.00 C ATOM 132 C TYR A 681 1.992 1.952 0.532 1.00 0.00 C ATOM 133 O TYR A 681 2.841 1.096 0.781 1.00 0.00 O ATOM 134 CB TYR A 681 1.156 1.801 -1.821 1.00 0.00 C ATOM 135 CG TYR A 681 1.515 3.223 -2.190 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.802 3.708 -1.995 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.567 4.081 -2.734 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.134 5.007 -2.330 1.00 0.00 C ATOM 139 CE2 TYR A 681 0.891 5.381 -3.073 1.00 0.00 C ATOM 140 CZ TYR A 681 2.176 5.839 -2.869 1.00 0.00 C ATOM 141 OH TYR A 681 2.502 7.133 -3.205 1.00 0.00 O ATOM 0 H TYR A 681 -0.228 3.457 -0.234 1.00 0.00 H new ATOM 0 HA TYR A 681 0.503 0.588 -0.173 1.00 0.00 H new ATOM 0 HB2 TYR A 681 1.998 1.150 -2.057 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.318 1.475 -2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.556 3.059 -1.574 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.440 3.726 -2.895 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.139 5.369 -2.170 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.142 6.035 -3.495 1.00 0.00 H new ATOM 0 HH TYR A 681 1.714 7.584 -3.573 1.00 0.00 H new ATOM 151 N GLN A 682 2.057 3.194 0.998 1.00 0.00 N ATOM 152 CA GLN A 682 3.157 3.634 1.849 1.00 0.00 C ATOM 153 C GLN A 682 3.342 2.689 3.031 1.00 0.00 C ATOM 154 O GLN A 682 2.388 2.374 3.743 1.00 0.00 O ATOM 155 CB GLN A 682 2.903 5.056 2.352 1.00 0.00 C ATOM 156 CG GLN A 682 3.967 5.560 3.313 1.00 0.00 C ATOM 157 CD GLN A 682 3.911 7.062 3.511 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.195 7.767 2.800 1.00 0.00 O ATOM 159 NE2 GLN A 682 4.668 7.561 4.482 1.00 0.00 N ATOM 0 H GLN A 682 1.362 3.914 0.801 1.00 0.00 H new ATOM 0 HA GLN A 682 4.070 3.625 1.254 1.00 0.00 H new ATOM 0 HB2 GLN A 682 2.848 5.730 1.497 1.00 0.00 H new ATOM 0 HB3 GLN A 682 1.933 5.089 2.847 1.00 0.00 H new ATOM 0 HG2 GLN A 682 3.844 5.066 4.277 1.00 0.00 H new ATOM 0 HG3 GLN A 682 4.952 5.284 2.936 1.00 0.00 H new ATOM 0 HE21 GLN A 682 5.247 6.940 5.048 1.00 0.00 H new ATOM 0 HE22 GLN A 682 4.670 8.565 4.662 1.00 0.00 H new ATOM 168 N CYS A 683 4.576 2.239 3.235 1.00 0.00 N ATOM 169 CA CYS A 683 4.887 1.329 4.331 1.00 0.00 C ATOM 170 C CYS A 683 4.370 1.878 5.657 1.00 0.00 C ATOM 171 O CYS A 683 4.643 3.023 6.015 1.00 0.00 O ATOM 172 CB CYS A 683 6.397 1.097 4.415 1.00 0.00 C ATOM 173 SG CYS A 683 6.890 -0.146 5.652 1.00 0.00 S ATOM 0 H CYS A 683 5.377 2.490 2.655 1.00 0.00 H new ATOM 0 HA CYS A 683 4.391 0.379 4.134 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.761 0.784 3.436 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.887 2.042 4.650 1.00 0.00 H new ATOM 0 HG CYS A 683 7.851 -0.879 5.172 1.00 0.00 H new ATOM 178 N ASN A 684 3.623 1.052 6.382 1.00 0.00 N ATOM 179 CA ASN A 684 3.068 1.454 7.670 1.00 0.00 C ATOM 180 C ASN A 684 3.843 0.818 8.819 1.00 0.00 C ATOM 181 O ASN A 684 3.882 1.354 9.926 1.00 0.00 O ATOM 182 CB ASN A 684 1.592 1.062 7.756 1.00 0.00 C ATOM 183 CG ASN A 684 0.818 1.444 6.509 1.00 0.00 C ATOM 184 OD1 ASN A 684 0.671 0.643 5.587 1.00 0.00 O ATOM 185 ND2 ASN A 684 0.319 2.675 6.476 1.00 0.00 N ATOM 0 H ASN A 684 3.388 0.100 6.100 1.00 0.00 H new ATOM 0 HA ASN A 684 3.155 2.537 7.753 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.513 -0.014 7.914 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.141 1.545 8.623 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.211 2.989 5.663 1.00 0.00 H new ATOM 0 HD22 ASN A 684 0.466 3.306 7.264 1.00 0.00 H new ATOM 192 N GLU A 685 4.459 -0.329 8.547 1.00 0.00 N ATOM 193 CA GLU A 685 5.233 -1.038 9.560 1.00 0.00 C ATOM 194 C GLU A 685 6.253 -0.111 10.214 1.00 0.00 C ATOM 195 O GLU A 685 6.373 -0.066 11.438 1.00 0.00 O ATOM 196 CB GLU A 685 5.946 -2.241 8.938 1.00 0.00 C ATOM 197 CG GLU A 685 5.022 -3.411 8.644 1.00 0.00 C ATOM 198 CD GLU A 685 4.819 -4.311 9.847 1.00 0.00 C ATOM 199 OE1 GLU A 685 3.910 -4.026 10.655 1.00 0.00 O ATOM 200 OE2 GLU A 685 5.569 -5.301 9.980 1.00 0.00 O ATOM 0 H GLU A 685 4.437 -0.786 7.635 1.00 0.00 H new ATOM 0 HA GLU A 685 4.543 -1.389 10.328 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.428 -1.928 8.012 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.736 -2.573 9.612 1.00 0.00 H new ATOM 0 HG2 GLU A 685 4.056 -3.031 8.312 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.434 -3.997 7.822 1.00 0.00 H new ATOM 207 N CYS A 686 6.986 0.628 9.388 1.00 0.00 N ATOM 208 CA CYS A 686 7.997 1.555 9.884 1.00 0.00 C ATOM 209 C CYS A 686 7.614 2.998 9.568 1.00 0.00 C ATOM 210 O CYS A 686 8.024 3.926 10.263 1.00 0.00 O ATOM 211 CB CYS A 686 9.361 1.231 9.270 1.00 0.00 C ATOM 212 SG CYS A 686 9.478 1.591 7.488 1.00 0.00 S ATOM 0 H CYS A 686 6.899 0.603 8.372 1.00 0.00 H new ATOM 0 HA CYS A 686 8.057 1.443 10.967 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.128 1.799 9.796 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.579 0.175 9.432 1.00 0.00 H new ATOM 0 HG CYS A 686 8.552 0.937 6.852 1.00 0.00 H new ATOM 217 N GLY A 687 6.825 3.177 8.512 1.00 0.00 N ATOM 218 CA GLY A 687 6.400 4.509 8.122 1.00 0.00 C ATOM 219 C GLY A 687 7.343 5.149 7.123 1.00 0.00 C ATOM 220 O GLY A 687 7.841 6.253 7.346 1.00 0.00 O ATOM 0 H GLY A 687 6.473 2.424 7.921 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.400 4.456 7.691 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.332 5.140 9.009 1.00 0.00 H new ATOM 224 N LYS A 688 7.590 4.455 6.017 1.00 0.00 N ATOM 225 CA LYS A 688 8.480 4.961 4.979 1.00 0.00 C ATOM 226 C LYS A 688 7.797 4.932 3.615 1.00 0.00 C ATOM 227 O LYS A 688 7.101 3.974 3.280 1.00 0.00 O ATOM 228 CB LYS A 688 9.768 4.135 4.934 1.00 0.00 C ATOM 229 CG LYS A 688 10.917 4.837 4.233 1.00 0.00 C ATOM 230 CD LYS A 688 12.089 3.897 4.005 1.00 0.00 C ATOM 231 CE LYS A 688 13.220 4.588 3.259 1.00 0.00 C ATOM 232 NZ LYS A 688 14.170 3.608 2.662 1.00 0.00 N ATOM 0 H LYS A 688 7.186 3.540 5.817 1.00 0.00 H new ATOM 0 HA LYS A 688 8.727 5.995 5.220 1.00 0.00 H new ATOM 0 HB2 LYS A 688 10.069 3.892 5.953 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.567 3.191 4.427 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.574 5.231 3.276 1.00 0.00 H new ATOM 0 HG3 LYS A 688 11.243 5.688 4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.455 3.530 4.964 1.00 0.00 H new ATOM 0 HD3 LYS A 688 11.755 3.028 3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 688 12.805 5.217 2.472 1.00 0.00 H new ATOM 0 HE3 LYS A 688 13.758 5.245 3.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 14.962 4.117 2.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 14.534 2.980 3.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 13.678 3.042 1.942 1.00 0.00 H new ATOM 246 N ALA A 689 8.003 5.986 2.832 1.00 0.00 N ATOM 247 CA ALA A 689 7.410 6.078 1.504 1.00 0.00 C ATOM 248 C ALA A 689 8.485 6.091 0.423 1.00 0.00 C ATOM 249 O ALA A 689 9.610 6.532 0.657 1.00 0.00 O ATOM 250 CB ALA A 689 6.539 7.322 1.400 1.00 0.00 C ATOM 0 H ALA A 689 8.576 6.788 3.095 1.00 0.00 H new ATOM 0 HA ALA A 689 6.787 5.197 1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 689 6.102 7.378 0.403 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.743 7.272 2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 689 7.147 8.208 1.580 1.00 0.00 H new ATOM 256 N PHE A 690 8.132 5.605 -0.762 1.00 0.00 N ATOM 257 CA PHE A 690 9.067 5.559 -1.880 1.00 0.00 C ATOM 258 C PHE A 690 8.464 6.208 -3.122 1.00 0.00 C ATOM 259 O PHE A 690 7.264 6.480 -3.172 1.00 0.00 O ATOM 260 CB PHE A 690 9.458 4.112 -2.186 1.00 0.00 C ATOM 261 CG PHE A 690 10.260 3.463 -1.094 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.665 3.116 0.108 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.610 3.201 -1.270 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.401 2.520 1.114 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.351 2.605 -0.267 1.00 0.00 C ATOM 266 CZ PHE A 690 11.745 2.263 0.926 1.00 0.00 C ATOM 0 H PHE A 690 7.204 5.237 -0.973 1.00 0.00 H new ATOM 0 HA PHE A 690 9.959 6.118 -1.597 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.554 3.528 -2.357 1.00 0.00 H new ATOM 0 HB3 PHE A 690 10.033 4.088 -3.112 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.614 3.314 0.260 1.00 0.00 H new ATOM 0 HD2 PHE A 690 12.088 3.466 -2.202 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.926 2.255 2.047 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.402 2.407 -0.416 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.321 1.795 1.711 1.00 0.00 H new ATOM 276 N SER A 691 9.304 6.455 -4.121 1.00 0.00 N ATOM 277 CA SER A 691 8.856 7.077 -5.362 1.00 0.00 C ATOM 278 C SER A 691 7.820 6.203 -6.063 1.00 0.00 C ATOM 279 O SER A 691 6.732 6.666 -6.404 1.00 0.00 O ATOM 280 CB SER A 691 10.045 7.325 -6.292 1.00 0.00 C ATOM 281 OG SER A 691 11.043 8.098 -5.648 1.00 0.00 O ATOM 0 H SER A 691 10.299 6.234 -4.096 1.00 0.00 H new ATOM 0 HA SER A 691 8.393 8.032 -5.115 1.00 0.00 H new ATOM 0 HB2 SER A 691 10.467 6.372 -6.610 1.00 0.00 H new ATOM 0 HB3 SER A 691 9.706 7.839 -7.191 1.00 0.00 H new ATOM 0 HG SER A 691 11.793 8.241 -6.262 1.00 0.00 H new ATOM 287 N GLN A 692 8.168 4.938 -6.276 1.00 0.00 N ATOM 288 CA GLN A 692 7.270 4.000 -6.937 1.00 0.00 C ATOM 289 C GLN A 692 7.000 2.788 -6.052 1.00 0.00 C ATOM 290 O GLN A 692 7.727 2.533 -5.091 1.00 0.00 O ATOM 291 CB GLN A 692 7.863 3.549 -8.273 1.00 0.00 C ATOM 292 CG GLN A 692 7.740 4.588 -9.376 1.00 0.00 C ATOM 293 CD GLN A 692 6.329 4.697 -9.920 1.00 0.00 C ATOM 294 OE1 GLN A 692 5.542 3.755 -9.829 1.00 0.00 O ATOM 295 NE2 GLN A 692 6.002 5.851 -10.490 1.00 0.00 N ATOM 0 H GLN A 692 9.066 4.540 -6.000 1.00 0.00 H new ATOM 0 HA GLN A 692 6.324 4.510 -7.121 1.00 0.00 H new ATOM 0 HB2 GLN A 692 8.916 3.306 -8.130 1.00 0.00 H new ATOM 0 HB3 GLN A 692 7.365 2.633 -8.591 1.00 0.00 H new ATOM 0 HG2 GLN A 692 8.053 5.559 -8.992 1.00 0.00 H new ATOM 0 HG3 GLN A 692 8.420 4.332 -10.189 1.00 0.00 H new ATOM 0 HE21 GLN A 692 6.686 6.605 -10.544 1.00 0.00 H new ATOM 0 HE22 GLN A 692 5.066 5.983 -10.874 1.00 0.00 H new ATOM 304 N THR A 693 5.949 2.043 -6.381 1.00 0.00 N ATOM 305 CA THR A 693 5.582 0.859 -5.615 1.00 0.00 C ATOM 306 C THR A 693 6.536 -0.296 -5.897 1.00 0.00 C ATOM 307 O THR A 693 6.721 -1.180 -5.060 1.00 0.00 O ATOM 308 CB THR A 693 4.143 0.409 -5.930 1.00 0.00 C ATOM 309 OG1 THR A 693 3.866 0.595 -7.322 1.00 0.00 O ATOM 310 CG2 THR A 693 3.138 1.192 -5.098 1.00 0.00 C ATOM 0 H THR A 693 5.337 2.239 -7.173 1.00 0.00 H new ATOM 0 HA THR A 693 5.647 1.132 -4.562 1.00 0.00 H new ATOM 0 HB THR A 693 4.052 -0.648 -5.680 1.00 0.00 H new ATOM 0 HG1 THR A 693 2.950 0.305 -7.515 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.129 0.857 -5.337 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.334 1.025 -4.039 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.230 2.255 -5.321 1.00 0.00 H new ATOM 318 N SER A 694 7.141 -0.283 -7.081 1.00 0.00 N ATOM 319 CA SER A 694 8.074 -1.332 -7.474 1.00 0.00 C ATOM 320 C SER A 694 9.156 -1.521 -6.416 1.00 0.00 C ATOM 321 O SER A 694 9.341 -2.619 -5.889 1.00 0.00 O ATOM 322 CB SER A 694 8.716 -0.993 -8.821 1.00 0.00 C ATOM 323 OG SER A 694 7.739 -0.900 -9.843 1.00 0.00 O ATOM 0 H SER A 694 7.001 0.442 -7.784 1.00 0.00 H new ATOM 0 HA SER A 694 7.516 -2.264 -7.569 1.00 0.00 H new ATOM 0 HB2 SER A 694 9.256 -0.049 -8.743 1.00 0.00 H new ATOM 0 HB3 SER A 694 9.447 -1.758 -9.081 1.00 0.00 H new ATOM 0 HG SER A 694 8.175 -0.681 -10.693 1.00 0.00 H new ATOM 329 N LYS A 695 9.870 -0.443 -6.109 1.00 0.00 N ATOM 330 CA LYS A 695 10.934 -0.487 -5.113 1.00 0.00 C ATOM 331 C LYS A 695 10.361 -0.687 -3.713 1.00 0.00 C ATOM 332 O LYS A 695 10.977 -1.334 -2.865 1.00 0.00 O ATOM 333 CB LYS A 695 11.757 0.801 -5.158 1.00 0.00 C ATOM 334 CG LYS A 695 12.548 0.973 -6.444 1.00 0.00 C ATOM 335 CD LYS A 695 11.704 1.608 -7.537 1.00 0.00 C ATOM 336 CE LYS A 695 12.572 2.241 -8.614 1.00 0.00 C ATOM 337 NZ LYS A 695 11.769 3.058 -9.564 1.00 0.00 N ATOM 0 H LYS A 695 9.731 0.473 -6.536 1.00 0.00 H new ATOM 0 HA LYS A 695 11.581 -1.333 -5.347 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.089 1.654 -5.035 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.446 0.812 -4.313 1.00 0.00 H new ATOM 0 HG2 LYS A 695 13.424 1.593 -6.253 1.00 0.00 H new ATOM 0 HG3 LYS A 695 12.911 0.002 -6.781 1.00 0.00 H new ATOM 0 HD2 LYS A 695 11.059 0.852 -7.985 1.00 0.00 H new ATOM 0 HD3 LYS A 695 11.052 2.365 -7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 695 13.331 2.869 -8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 695 13.098 1.460 -9.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 12.397 3.472 -10.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 11.062 2.454 -10.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 11.287 3.820 -9.045 1.00 0.00 H new ATOM 351 N LEU A 696 9.177 -0.131 -3.478 1.00 0.00 N ATOM 352 CA LEU A 696 8.520 -0.250 -2.181 1.00 0.00 C ATOM 353 C LEU A 696 8.370 -1.713 -1.779 1.00 0.00 C ATOM 354 O LEU A 696 8.602 -2.077 -0.627 1.00 0.00 O ATOM 355 CB LEU A 696 7.147 0.424 -2.220 1.00 0.00 C ATOM 356 CG LEU A 696 6.217 0.120 -1.045 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.779 0.700 0.244 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.823 0.666 -1.314 1.00 0.00 C ATOM 0 H LEU A 696 8.653 0.406 -4.169 1.00 0.00 H new ATOM 0 HA LEU A 696 9.142 0.249 -1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.295 1.503 -2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.645 0.128 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 696 6.146 -0.962 -0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 696 6.104 0.474 1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.757 0.262 0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.880 1.781 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.174 0.441 -0.467 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.876 1.746 -1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.419 0.203 -2.214 1.00 0.00 H new ATOM 370 N ALA A 697 7.982 -2.548 -2.738 1.00 0.00 N ATOM 371 CA ALA A 697 7.805 -3.973 -2.484 1.00 0.00 C ATOM 372 C ALA A 697 9.065 -4.584 -1.883 1.00 0.00 C ATOM 373 O ALA A 697 8.997 -5.352 -0.923 1.00 0.00 O ATOM 374 CB ALA A 697 7.427 -4.694 -3.770 1.00 0.00 C ATOM 0 H ALA A 697 7.784 -2.262 -3.697 1.00 0.00 H new ATOM 0 HA ALA A 697 6.997 -4.091 -1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.298 -5.757 -3.567 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.495 -4.283 -4.157 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.217 -4.559 -4.508 1.00 0.00 H new ATOM 380 N ARG A 698 10.215 -4.239 -2.453 1.00 0.00 N ATOM 381 CA ARG A 698 11.491 -4.756 -1.974 1.00 0.00 C ATOM 382 C ARG A 698 11.724 -4.364 -0.518 1.00 0.00 C ATOM 383 O ARG A 698 12.293 -5.132 0.260 1.00 0.00 O ATOM 384 CB ARG A 698 12.636 -4.234 -2.843 1.00 0.00 C ATOM 385 CG ARG A 698 12.414 -4.441 -4.332 1.00 0.00 C ATOM 386 CD ARG A 698 12.259 -5.915 -4.673 1.00 0.00 C ATOM 387 NE ARG A 698 13.483 -6.668 -4.411 1.00 0.00 N ATOM 388 CZ ARG A 698 13.701 -7.897 -4.867 1.00 0.00 C ATOM 389 NH1 ARG A 698 12.783 -8.507 -5.603 1.00 0.00 N ATOM 390 NH2 ARG A 698 14.840 -8.517 -4.586 1.00 0.00 N ATOM 0 H ARG A 698 10.289 -3.603 -3.247 1.00 0.00 H new ATOM 0 HA ARG A 698 11.461 -5.844 -2.040 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.772 -3.170 -2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.560 -4.732 -2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 698 11.523 -3.898 -4.647 1.00 0.00 H new ATOM 0 HG3 ARG A 698 13.254 -4.024 -4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 698 11.441 -6.338 -4.090 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.988 -6.018 -5.724 1.00 0.00 H new ATOM 0 HE ARG A 698 14.210 -6.227 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 698 11.906 -8.033 -5.821 1.00 0.00 H new ATOM 0 HH12 ARG A 698 12.953 -9.450 -5.952 1.00 0.00 H new ATOM 0 HH21 ARG A 698 15.549 -8.050 -4.020 1.00 0.00 H new ATOM 0 HH22 ARG A 698 15.007 -9.460 -4.936 1.00 0.00 H new ATOM 404 N HIS A 699 11.281 -3.165 -0.155 1.00 0.00 N ATOM 405 CA HIS A 699 11.441 -2.671 1.208 1.00 0.00 C ATOM 406 C HIS A 699 10.606 -3.492 2.185 1.00 0.00 C ATOM 407 O HIS A 699 10.992 -3.683 3.338 1.00 0.00 O ATOM 408 CB HIS A 699 11.040 -1.197 1.289 1.00 0.00 C ATOM 409 CG HIS A 699 11.002 -0.663 2.688 1.00 0.00 C ATOM 410 ND1 HIS A 699 12.125 -0.221 3.355 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.968 -0.499 3.546 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.784 0.189 4.564 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.480 0.032 4.704 1.00 0.00 N ATOM 0 H HIS A 699 10.808 -2.517 -0.786 1.00 0.00 H new ATOM 0 HA HIS A 699 12.491 -2.770 1.483 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.742 -0.605 0.702 1.00 0.00 H new ATOM 0 HB3 HIS A 699 10.058 -1.071 0.834 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.933 -0.741 3.355 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.457 0.585 5.310 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.941 0.267 5.537 1.00 0.00 H new ATOM 421 N GLN A 700 9.459 -3.975 1.716 1.00 0.00 N ATOM 422 CA GLN A 700 8.570 -4.774 2.550 1.00 0.00 C ATOM 423 C GLN A 700 9.280 -6.022 3.065 1.00 0.00 C ATOM 424 O GLN A 700 8.878 -6.607 4.070 1.00 0.00 O ATOM 425 CB GLN A 700 7.320 -5.173 1.763 1.00 0.00 C ATOM 426 CG GLN A 700 6.598 -3.994 1.129 1.00 0.00 C ATOM 427 CD GLN A 700 5.214 -4.357 0.631 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.825 -5.526 0.638 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.460 -3.355 0.194 1.00 0.00 N ATOM 0 H GLN A 700 9.125 -3.827 0.764 1.00 0.00 H new ATOM 0 HA GLN A 700 8.275 -4.167 3.406 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.603 -5.878 0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.632 -5.694 2.429 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.518 -3.187 1.858 1.00 0.00 H new ATOM 0 HG3 GLN A 700 7.191 -3.614 0.297 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.822 -2.401 0.206 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.519 -3.539 -0.154 1.00 0.00 H new ATOM 438 N ARG A 701 10.339 -6.423 2.368 1.00 0.00 N ATOM 439 CA ARG A 701 11.104 -7.602 2.754 1.00 0.00 C ATOM 440 C ARG A 701 11.515 -7.527 4.222 1.00 0.00 C ATOM 441 O ARG A 701 11.462 -8.523 4.944 1.00 0.00 O ATOM 442 CB ARG A 701 12.347 -7.741 1.872 1.00 0.00 C ATOM 443 CG ARG A 701 12.032 -8.091 0.427 1.00 0.00 C ATOM 444 CD ARG A 701 11.598 -9.542 0.288 1.00 0.00 C ATOM 445 NE ARG A 701 11.415 -9.927 -1.109 1.00 0.00 N ATOM 446 CZ ARG A 701 10.411 -9.496 -1.865 1.00 0.00 C ATOM 447 NH1 ARG A 701 9.505 -8.670 -1.361 1.00 0.00 N ATOM 448 NH2 ARG A 701 10.312 -9.891 -3.128 1.00 0.00 N ATOM 0 H ARG A 701 10.686 -5.949 1.534 1.00 0.00 H new ATOM 0 HA ARG A 701 10.469 -8.477 2.616 1.00 0.00 H new ATOM 0 HB2 ARG A 701 12.906 -6.806 1.897 1.00 0.00 H new ATOM 0 HB3 ARG A 701 12.995 -8.511 2.291 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.243 -7.437 0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 701 12.911 -7.912 -0.192 1.00 0.00 H new ATOM 0 HD2 ARG A 701 12.345 -10.189 0.748 1.00 0.00 H new ATOM 0 HD3 ARG A 701 10.666 -9.695 0.831 1.00 0.00 H new ATOM 0 HE ARG A 701 12.095 -10.562 -1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 701 9.578 -8.364 -0.391 1.00 0.00 H new ATOM 0 HH12 ARG A 701 8.735 -8.341 -1.943 1.00 0.00 H new ATOM 0 HH21 ARG A 701 11.007 -10.526 -3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 701 9.541 -9.559 -3.707 1.00 0.00 H new ATOM 462 N VAL A 702 11.926 -6.340 4.656 1.00 0.00 N ATOM 463 CA VAL A 702 12.346 -6.135 6.037 1.00 0.00 C ATOM 464 C VAL A 702 11.225 -6.484 7.010 1.00 0.00 C ATOM 465 O VAL A 702 11.477 -6.914 8.136 1.00 0.00 O ATOM 466 CB VAL A 702 12.786 -4.679 6.279 1.00 0.00 C ATOM 467 CG1 VAL A 702 13.881 -4.282 5.301 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.596 -3.738 6.171 1.00 0.00 C ATOM 0 H VAL A 702 11.977 -5.506 4.071 1.00 0.00 H new ATOM 0 HA VAL A 702 13.194 -6.797 6.212 1.00 0.00 H new ATOM 0 HB VAL A 702 13.189 -4.603 7.289 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.179 -3.250 5.487 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.742 -4.938 5.433 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.508 -4.373 4.281 1.00 0.00 H new ATOM 0 HG21 VAL A 702 11.925 -2.714 6.345 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.160 -3.815 5.175 1.00 0.00 H new ATOM 0 HG23 VAL A 702 10.848 -4.010 6.916 1.00 0.00 H new ATOM 478 N HIS A 703 9.986 -6.297 6.568 1.00 0.00 N ATOM 479 CA HIS A 703 8.825 -6.594 7.399 1.00 0.00 C ATOM 480 C HIS A 703 8.203 -7.931 7.008 1.00 0.00 C ATOM 481 O HIS A 703 6.981 -8.080 6.994 1.00 0.00 O ATOM 482 CB HIS A 703 7.785 -5.480 7.276 1.00 0.00 C ATOM 483 CG HIS A 703 8.352 -4.107 7.469 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.857 -3.664 8.672 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.493 -3.077 6.601 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.283 -2.421 8.538 1.00 0.00 C ATOM 487 NE2 HIS A 703 9.074 -2.041 7.290 1.00 0.00 N ATOM 0 H HIS A 703 9.760 -5.941 5.639 1.00 0.00 H new ATOM 0 HA HIS A 703 9.158 -6.658 8.435 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.319 -5.537 6.292 1.00 0.00 H new ATOM 0 HB3 HIS A 703 6.998 -5.646 8.012 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.203 -3.071 5.561 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.727 -1.818 9.316 1.00 0.00 H new ATOM 0 HE2 HIS A 703 9.306 -1.127 6.902 1.00 0.00 H new