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 131:sc= 0.762 USER MOD Set 1.2: A 686 CYS SG : rot -57:sc= 1.49 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.706 K(o=2.3,f=-3.2!) USER MOD Set 1.4: A 703 HIS : no HD1:sc= -0.645 X(o=2.3,f=2) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -1.54 K(o=-1.5,f=-0.94) USER MOD Single : A 684 ASN : amide:sc= -0.16 K(o=-0.16,f=-1.2) USER MOD Single : A 688 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 691 SER OG : rot 180:sc= -0.145 USER MOD Single : A 692 GLN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0 USER MOD Single : A 694 SER OG : rot 180:sc=-0.00505 USER MOD Single : A 695 LYS NZ :NH3+ -167:sc= -0.0019 (180deg=-0.11) USER MOD Single : A 700 GLN : amide:sc= -0.126 K(o=-0.13,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -1.976 4.157 1.518 1.00 0.00 N ATOM 117 CA PRO A 680 -2.458 2.955 0.830 1.00 0.00 C ATOM 118 C PRO A 680 -1.337 1.958 0.553 1.00 0.00 C ATOM 119 O PRO A 680 -1.487 0.759 0.791 1.00 0.00 O ATOM 120 CB PRO A 680 -3.025 3.500 -0.483 1.00 0.00 C ATOM 121 CG PRO A 680 -2.289 4.775 -0.713 1.00 0.00 C ATOM 122 CD PRO A 680 -2.014 5.346 0.650 1.00 0.00 C ATOM 0 HA PRO A 680 -3.185 2.407 1.429 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -2.869 2.799 -1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.099 3.670 -0.410 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.361 4.597 -1.256 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -2.882 5.465 -1.313 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.070 5.891 0.674 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.793 6.043 0.958 1.00 0.00 H new ATOM 130 N TYR A 681 -0.216 2.461 0.050 1.00 0.00 N ATOM 131 CA TYR A 681 0.929 1.614 -0.261 1.00 0.00 C ATOM 132 C TYR A 681 2.118 1.953 0.633 1.00 0.00 C ATOM 133 O TYR A 681 2.959 1.101 0.915 1.00 0.00 O ATOM 134 CB TYR A 681 1.322 1.771 -1.731 1.00 0.00 C ATOM 135 CG TYR A 681 1.706 3.184 -2.108 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.994 3.657 -1.889 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.781 4.046 -2.682 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.349 4.947 -2.231 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.127 5.338 -3.029 1.00 0.00 C ATOM 140 CZ TYR A 681 2.412 5.784 -2.800 1.00 0.00 C ATOM 141 OH TYR A 681 2.762 7.070 -3.144 1.00 0.00 O ATOM 0 H TYR A 681 -0.075 3.451 -0.151 1.00 0.00 H new ATOM 0 HA TYR A 681 0.642 0.579 -0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.158 1.106 -1.948 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.489 1.450 -2.357 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.730 3.004 -1.444 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.227 3.701 -2.860 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.355 5.298 -2.054 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.396 5.995 -3.477 1.00 0.00 H new ATOM 0 HH TYR A 681 1.987 7.527 -3.534 1.00 0.00 H new ATOM 151 N GLN A 682 2.178 3.205 1.076 1.00 0.00 N ATOM 152 CA GLN A 682 3.262 3.658 1.939 1.00 0.00 C ATOM 153 C GLN A 682 3.424 2.734 3.141 1.00 0.00 C ATOM 154 O GLN A 682 2.467 2.475 3.872 1.00 0.00 O ATOM 155 CB GLN A 682 3.002 5.089 2.412 1.00 0.00 C ATOM 156 CG GLN A 682 4.005 5.581 3.443 1.00 0.00 C ATOM 157 CD GLN A 682 3.675 6.967 3.963 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.610 7.189 5.172 1.00 0.00 O ATOM 159 NE2 GLN A 682 3.466 7.908 3.050 1.00 0.00 N ATOM 0 H GLN A 682 1.489 3.923 0.852 1.00 0.00 H new ATOM 0 HA GLN A 682 4.186 3.636 1.361 1.00 0.00 H new ATOM 0 HB2 GLN A 682 3.022 5.757 1.551 1.00 0.00 H new ATOM 0 HB3 GLN A 682 2.000 5.146 2.836 1.00 0.00 H new ATOM 0 HG2 GLN A 682 4.035 4.881 4.278 1.00 0.00 H new ATOM 0 HG3 GLN A 682 5.001 5.591 3.000 1.00 0.00 H new ATOM 0 HE21 GLN A 682 3.530 7.679 2.058 1.00 0.00 H new ATOM 0 HE22 GLN A 682 3.241 8.860 3.341 1.00 0.00 H new ATOM 168 N CYS A 683 4.641 2.239 3.341 1.00 0.00 N ATOM 169 CA CYS A 683 4.929 1.342 4.455 1.00 0.00 C ATOM 170 C CYS A 683 4.452 1.943 5.774 1.00 0.00 C ATOM 171 O CYS A 683 4.913 3.007 6.186 1.00 0.00 O ATOM 172 CB CYS A 683 6.429 1.051 4.527 1.00 0.00 C ATOM 173 SG CYS A 683 6.876 -0.253 5.718 1.00 0.00 S ATOM 0 H CYS A 683 5.444 2.444 2.746 1.00 0.00 H new ATOM 0 HA CYS A 683 4.392 0.408 4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.780 0.760 3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.954 1.968 4.794 1.00 0.00 H new ATOM 0 HG CYS A 683 7.671 -1.108 5.147 1.00 0.00 H new ATOM 178 N ASN A 684 3.526 1.253 6.431 1.00 0.00 N ATOM 179 CA ASN A 684 2.986 1.718 7.704 1.00 0.00 C ATOM 180 C ASN A 684 3.726 1.078 8.875 1.00 0.00 C ATOM 181 O ASN A 684 3.775 1.637 9.970 1.00 0.00 O ATOM 182 CB ASN A 684 1.492 1.399 7.795 1.00 0.00 C ATOM 183 CG ASN A 684 0.707 1.970 6.629 1.00 0.00 C ATOM 184 OD1 ASN A 684 1.061 3.014 6.080 1.00 0.00 O ATOM 185 ND2 ASN A 684 -0.365 1.287 6.247 1.00 0.00 N ATOM 0 H ASN A 684 3.134 0.370 6.104 1.00 0.00 H new ATOM 0 HA ASN A 684 3.124 2.798 7.756 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.355 0.318 7.827 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.094 1.798 8.728 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.933 1.623 5.469 1.00 0.00 H new ATOM 0 HD22 ASN A 684 -0.621 0.426 6.731 1.00 0.00 H new ATOM 192 N GLU A 685 4.299 -0.097 8.634 1.00 0.00 N ATOM 193 CA GLU A 685 5.036 -0.812 9.670 1.00 0.00 C ATOM 194 C GLU A 685 6.083 0.091 10.315 1.00 0.00 C ATOM 195 O GLU A 685 6.127 0.235 11.537 1.00 0.00 O ATOM 196 CB GLU A 685 5.711 -2.054 9.081 1.00 0.00 C ATOM 197 CG GLU A 685 4.743 -3.007 8.401 1.00 0.00 C ATOM 198 CD GLU A 685 3.906 -3.794 9.391 1.00 0.00 C ATOM 199 OE1 GLU A 685 4.381 -4.014 10.525 1.00 0.00 O ATOM 200 OE2 GLU A 685 2.777 -4.190 9.032 1.00 0.00 O ATOM 0 H GLU A 685 4.267 -0.573 7.733 1.00 0.00 H new ATOM 0 HA GLU A 685 4.326 -1.121 10.437 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.465 -1.740 8.360 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.233 -2.586 9.877 1.00 0.00 H new ATOM 0 HG2 GLU A 685 4.084 -2.441 7.743 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.302 -3.700 7.772 1.00 0.00 H new ATOM 207 N CYS A 686 6.925 0.697 9.485 1.00 0.00 N ATOM 208 CA CYS A 686 7.973 1.586 9.973 1.00 0.00 C ATOM 209 C CYS A 686 7.654 3.040 9.635 1.00 0.00 C ATOM 210 O CYS A 686 8.093 3.959 10.325 1.00 0.00 O ATOM 211 CB CYS A 686 9.324 1.195 9.369 1.00 0.00 C ATOM 212 SG CYS A 686 9.440 1.464 7.571 1.00 0.00 S ATOM 0 H CYS A 686 6.902 0.589 8.471 1.00 0.00 H new ATOM 0 HA CYS A 686 8.024 1.486 11.057 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.110 1.767 9.863 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.514 0.143 9.581 1.00 0.00 H new ATOM 0 HG CYS A 686 8.499 0.797 6.971 1.00 0.00 H new ATOM 217 N GLY A 687 6.887 3.239 8.568 1.00 0.00 N ATOM 218 CA GLY A 687 6.522 4.582 8.157 1.00 0.00 C ATOM 219 C GLY A 687 7.452 5.137 7.097 1.00 0.00 C ATOM 220 O GLY A 687 8.136 6.137 7.322 1.00 0.00 O ATOM 0 H GLY A 687 6.512 2.494 7.981 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.502 4.577 7.774 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.533 5.240 9.026 1.00 0.00 H new ATOM 224 N LYS A 688 7.482 4.488 5.939 1.00 0.00 N ATOM 225 CA LYS A 688 8.335 4.922 4.839 1.00 0.00 C ATOM 226 C LYS A 688 7.561 4.946 3.526 1.00 0.00 C ATOM 227 O LYS A 688 6.713 4.089 3.278 1.00 0.00 O ATOM 228 CB LYS A 688 9.547 3.995 4.711 1.00 0.00 C ATOM 229 CG LYS A 688 10.675 4.580 3.879 1.00 0.00 C ATOM 230 CD LYS A 688 12.003 3.910 4.190 1.00 0.00 C ATOM 231 CE LYS A 688 13.161 4.629 3.514 1.00 0.00 C ATOM 232 NZ LYS A 688 13.651 5.776 4.326 1.00 0.00 N ATOM 0 H LYS A 688 6.925 3.658 5.737 1.00 0.00 H new ATOM 0 HA LYS A 688 8.678 5.933 5.056 1.00 0.00 H new ATOM 0 HB2 LYS A 688 9.924 3.764 5.707 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.228 3.053 4.264 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.446 4.462 2.820 1.00 0.00 H new ATOM 0 HG3 LYS A 688 10.753 5.650 4.071 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.161 3.896 5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 688 11.975 2.872 3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 688 13.978 3.926 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 688 12.844 4.987 2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 14.440 6.240 3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 12.879 6.459 4.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 13.977 5.432 5.252 1.00 0.00 H new ATOM 246 N ALA A 689 7.858 5.934 2.687 1.00 0.00 N ATOM 247 CA ALA A 689 7.192 6.067 1.397 1.00 0.00 C ATOM 248 C ALA A 689 8.206 6.195 0.266 1.00 0.00 C ATOM 249 O ALA A 689 9.154 6.976 0.354 1.00 0.00 O ATOM 250 CB ALA A 689 6.256 7.267 1.409 1.00 0.00 C ATOM 0 H ALA A 689 8.555 6.654 2.878 1.00 0.00 H new ATOM 0 HA ALA A 689 6.606 5.164 1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 689 5.765 7.355 0.440 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.504 7.134 2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 689 6.828 8.173 1.609 1.00 0.00 H new ATOM 256 N PHE A 690 8.001 5.423 -0.796 1.00 0.00 N ATOM 257 CA PHE A 690 8.899 5.449 -1.945 1.00 0.00 C ATOM 258 C PHE A 690 8.212 6.067 -3.159 1.00 0.00 C ATOM 259 O PHE A 690 6.984 6.122 -3.229 1.00 0.00 O ATOM 260 CB PHE A 690 9.375 4.034 -2.279 1.00 0.00 C ATOM 261 CG PHE A 690 10.223 3.417 -1.203 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.644 2.914 -0.049 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.599 3.339 -1.346 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.422 2.347 0.942 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.382 2.773 -0.358 1.00 0.00 C ATOM 266 CZ PHE A 690 11.792 2.275 0.787 1.00 0.00 C ATOM 0 H PHE A 690 7.221 4.772 -0.885 1.00 0.00 H new ATOM 0 HA PHE A 690 9.761 6.063 -1.686 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.507 3.399 -2.455 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.944 4.061 -3.208 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.573 2.966 0.077 1.00 0.00 H new ATOM 0 HD2 PHE A 690 12.065 3.725 -2.240 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.959 1.960 1.838 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.454 2.720 -0.481 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.401 1.830 1.560 1.00 0.00 H new ATOM 276 N SER A 691 9.013 6.530 -4.113 1.00 0.00 N ATOM 277 CA SER A 691 8.483 7.147 -5.323 1.00 0.00 C ATOM 278 C SER A 691 7.606 6.165 -6.095 1.00 0.00 C ATOM 279 O SER A 691 6.518 6.515 -6.550 1.00 0.00 O ATOM 280 CB SER A 691 9.626 7.637 -6.214 1.00 0.00 C ATOM 281 OG SER A 691 10.221 6.561 -6.919 1.00 0.00 O ATOM 0 H SER A 691 10.031 6.490 -4.071 1.00 0.00 H new ATOM 0 HA SER A 691 7.871 7.999 -5.028 1.00 0.00 H new ATOM 0 HB2 SER A 691 9.249 8.375 -6.922 1.00 0.00 H new ATOM 0 HB3 SER A 691 10.379 8.136 -5.604 1.00 0.00 H new ATOM 0 HG SER A 691 10.947 6.901 -7.482 1.00 0.00 H new ATOM 287 N GLN A 692 8.090 4.936 -6.238 1.00 0.00 N ATOM 288 CA GLN A 692 7.352 3.903 -6.955 1.00 0.00 C ATOM 289 C GLN A 692 7.121 2.684 -6.069 1.00 0.00 C ATOM 290 O GLN A 692 7.935 2.372 -5.198 1.00 0.00 O ATOM 291 CB GLN A 692 8.106 3.493 -8.221 1.00 0.00 C ATOM 292 CG GLN A 692 7.876 4.429 -9.396 1.00 0.00 C ATOM 293 CD GLN A 692 6.668 4.039 -10.225 1.00 0.00 C ATOM 294 OE1 GLN A 692 6.585 2.921 -10.734 1.00 0.00 O ATOM 295 NE2 GLN A 692 5.723 4.961 -10.365 1.00 0.00 N ATOM 0 H GLN A 692 8.990 4.631 -5.867 1.00 0.00 H new ATOM 0 HA GLN A 692 6.382 4.314 -7.236 1.00 0.00 H new ATOM 0 HB2 GLN A 692 9.173 3.454 -8.002 1.00 0.00 H new ATOM 0 HB3 GLN A 692 7.802 2.486 -8.505 1.00 0.00 H new ATOM 0 HG2 GLN A 692 7.745 5.446 -9.025 1.00 0.00 H new ATOM 0 HG3 GLN A 692 8.762 4.433 -10.031 1.00 0.00 H new ATOM 0 HE21 GLN A 692 5.833 5.875 -9.926 1.00 0.00 H new ATOM 0 HE22 GLN A 692 4.887 4.755 -10.912 1.00 0.00 H new ATOM 304 N THR A 693 6.006 1.996 -6.295 1.00 0.00 N ATOM 305 CA THR A 693 5.667 0.812 -5.516 1.00 0.00 C ATOM 306 C THR A 693 6.624 -0.337 -5.817 1.00 0.00 C ATOM 307 O THR A 693 6.820 -1.226 -4.990 1.00 0.00 O ATOM 308 CB THR A 693 4.225 0.350 -5.795 1.00 0.00 C ATOM 309 OG1 THR A 693 4.010 0.239 -7.207 1.00 0.00 O ATOM 310 CG2 THR A 693 3.220 1.324 -5.200 1.00 0.00 C ATOM 0 H THR A 693 5.322 2.239 -7.012 1.00 0.00 H new ATOM 0 HA THR A 693 5.755 1.089 -4.465 1.00 0.00 H new ATOM 0 HB THR A 693 4.083 -0.625 -5.328 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.091 -0.057 -7.376 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.208 0.977 -5.410 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.366 1.384 -4.122 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.364 2.310 -5.641 1.00 0.00 H new ATOM 318 N SER A 694 7.217 -0.310 -7.007 1.00 0.00 N ATOM 319 CA SER A 694 8.151 -1.351 -7.418 1.00 0.00 C ATOM 320 C SER A 694 9.243 -1.546 -6.371 1.00 0.00 C ATOM 321 O SER A 694 9.474 -2.658 -5.896 1.00 0.00 O ATOM 322 CB SER A 694 8.780 -0.998 -8.767 1.00 0.00 C ATOM 323 OG SER A 694 9.250 0.339 -8.776 1.00 0.00 O ATOM 0 H SER A 694 7.067 0.421 -7.702 1.00 0.00 H new ATOM 0 HA SER A 694 7.596 -2.284 -7.517 1.00 0.00 H new ATOM 0 HB2 SER A 694 9.605 -1.678 -8.976 1.00 0.00 H new ATOM 0 HB3 SER A 694 8.046 -1.134 -9.561 1.00 0.00 H new ATOM 0 HG SER A 694 9.649 0.540 -9.648 1.00 0.00 H new ATOM 329 N LYS A 695 9.914 -0.455 -6.015 1.00 0.00 N ATOM 330 CA LYS A 695 10.982 -0.503 -5.024 1.00 0.00 C ATOM 331 C LYS A 695 10.421 -0.780 -3.633 1.00 0.00 C ATOM 332 O LYS A 695 11.043 -1.476 -2.829 1.00 0.00 O ATOM 333 CB LYS A 695 11.760 0.815 -5.018 1.00 0.00 C ATOM 334 CG LYS A 695 12.763 0.934 -6.152 1.00 0.00 C ATOM 335 CD LYS A 695 12.074 1.183 -7.483 1.00 0.00 C ATOM 336 CE LYS A 695 13.050 1.699 -8.528 1.00 0.00 C ATOM 337 NZ LYS A 695 13.436 3.115 -8.275 1.00 0.00 N ATOM 0 H LYS A 695 9.736 0.473 -6.399 1.00 0.00 H new ATOM 0 HA LYS A 695 11.657 -1.315 -5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.055 1.644 -5.079 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.285 0.913 -4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 695 13.456 1.749 -5.942 1.00 0.00 H new ATOM 0 HG3 LYS A 695 13.355 0.021 -6.213 1.00 0.00 H new ATOM 0 HD2 LYS A 695 11.617 0.258 -7.836 1.00 0.00 H new ATOM 0 HD3 LYS A 695 11.269 1.905 -7.348 1.00 0.00 H new ATOM 0 HE2 LYS A 695 13.943 1.074 -8.531 1.00 0.00 H new ATOM 0 HE3 LYS A 695 12.600 1.616 -9.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 13.918 3.498 -9.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 12.584 3.677 -8.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 14.076 3.159 -7.457 1.00 0.00 H new ATOM 351 N LEU A 696 9.242 -0.233 -3.355 1.00 0.00 N ATOM 352 CA LEU A 696 8.596 -0.423 -2.061 1.00 0.00 C ATOM 353 C LEU A 696 8.461 -1.907 -1.733 1.00 0.00 C ATOM 354 O LEU A 696 8.715 -2.329 -0.605 1.00 0.00 O ATOM 355 CB LEU A 696 7.218 0.240 -2.055 1.00 0.00 C ATOM 356 CG LEU A 696 6.311 -0.107 -0.873 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.864 0.484 0.415 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.895 0.389 -1.124 1.00 0.00 C ATOM 0 H LEU A 696 8.714 0.346 -4.009 1.00 0.00 H new ATOM 0 HA LEU A 696 9.220 0.043 -1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.357 1.321 -2.075 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.702 -0.033 -2.976 1.00 0.00 H new ATOM 0 HG LEU A 696 6.282 -1.192 -0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 696 6.206 0.227 1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.859 0.081 0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.924 1.568 0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.264 0.133 -0.273 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.906 1.471 -1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.499 -0.082 -2.024 1.00 0.00 H new ATOM 370 N ALA A 697 8.060 -2.693 -2.726 1.00 0.00 N ATOM 371 CA ALA A 697 7.895 -4.130 -2.544 1.00 0.00 C ATOM 372 C ALA A 697 9.164 -4.762 -1.983 1.00 0.00 C ATOM 373 O ALA A 697 9.103 -5.708 -1.197 1.00 0.00 O ATOM 374 CB ALA A 697 7.514 -4.789 -3.862 1.00 0.00 C ATOM 0 H ALA A 697 7.843 -2.359 -3.665 1.00 0.00 H new ATOM 0 HA ALA A 697 7.092 -4.290 -1.825 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.394 -5.862 -3.711 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.576 -4.366 -4.222 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.298 -4.612 -4.598 1.00 0.00 H new ATOM 380 N ARG A 698 10.313 -4.233 -2.391 1.00 0.00 N ATOM 381 CA ARG A 698 11.597 -4.747 -1.930 1.00 0.00 C ATOM 382 C ARG A 698 11.861 -4.334 -0.485 1.00 0.00 C ATOM 383 O ARG A 698 12.563 -5.026 0.252 1.00 0.00 O ATOM 384 CB ARG A 698 12.726 -4.242 -2.830 1.00 0.00 C ATOM 385 CG ARG A 698 12.448 -4.420 -4.314 1.00 0.00 C ATOM 386 CD ARG A 698 12.367 -5.891 -4.692 1.00 0.00 C ATOM 387 NE ARG A 698 13.683 -6.523 -4.717 1.00 0.00 N ATOM 388 CZ ARG A 698 14.602 -6.271 -5.641 1.00 0.00 C ATOM 389 NH1 ARG A 698 14.351 -5.403 -6.612 1.00 0.00 N ATOM 390 NH2 ARG A 698 15.777 -6.887 -5.596 1.00 0.00 N ATOM 0 H ARG A 698 10.381 -3.449 -3.040 1.00 0.00 H new ATOM 0 HA ARG A 698 11.562 -5.835 -1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.897 -3.185 -2.625 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.646 -4.769 -2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 698 11.512 -3.925 -4.572 1.00 0.00 H new ATOM 0 HG3 ARG A 698 13.235 -3.937 -4.893 1.00 0.00 H new ATOM 0 HD2 ARG A 698 11.728 -6.413 -3.980 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.900 -5.988 -5.672 1.00 0.00 H new ATOM 0 HE ARG A 698 13.909 -7.195 -3.984 1.00 0.00 H new ATOM 0 HH11 ARG A 698 13.450 -4.927 -6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 698 15.059 -5.212 -7.321 1.00 0.00 H new ATOM 0 HH21 ARG A 698 15.974 -7.555 -4.851 1.00 0.00 H new ATOM 0 HH22 ARG A 698 16.482 -6.692 -6.307 1.00 0.00 H new ATOM 404 N HIS A 699 11.293 -3.200 -0.086 1.00 0.00 N ATOM 405 CA HIS A 699 11.466 -2.694 1.271 1.00 0.00 C ATOM 406 C HIS A 699 10.692 -3.546 2.272 1.00 0.00 C ATOM 407 O HIS A 699 11.143 -3.762 3.396 1.00 0.00 O ATOM 408 CB HIS A 699 11.004 -1.239 1.358 1.00 0.00 C ATOM 409 CG HIS A 699 10.976 -0.702 2.756 1.00 0.00 C ATOM 410 ND1 HIS A 699 12.106 -0.278 3.423 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.945 -0.520 3.614 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.772 0.140 4.631 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.466 0.004 4.772 1.00 0.00 N ATOM 0 H HIS A 699 10.709 -2.614 -0.683 1.00 0.00 H new ATOM 0 HA HIS A 699 12.526 -2.747 1.519 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.666 -0.619 0.753 1.00 0.00 H new ATOM 0 HB3 HIS A 699 10.007 -1.157 0.926 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.906 -0.745 3.424 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.451 0.527 5.376 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.931 0.248 5.605 1.00 0.00 H new ATOM 421 N GLN A 700 9.525 -4.027 1.855 1.00 0.00 N ATOM 422 CA GLN A 700 8.688 -4.854 2.716 1.00 0.00 C ATOM 423 C GLN A 700 9.435 -6.107 3.159 1.00 0.00 C ATOM 424 O GLN A 700 9.093 -6.720 4.171 1.00 0.00 O ATOM 425 CB GLN A 700 7.400 -5.244 1.989 1.00 0.00 C ATOM 426 CG GLN A 700 6.627 -4.055 1.441 1.00 0.00 C ATOM 427 CD GLN A 700 5.139 -4.326 1.335 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.571 -5.062 2.142 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.498 -3.730 0.336 1.00 0.00 N ATOM 0 H GLN A 700 9.138 -3.858 0.927 1.00 0.00 H new ATOM 0 HA GLN A 700 8.434 -4.272 3.602 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.646 -5.917 1.167 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.759 -5.799 2.675 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.790 -3.192 2.086 1.00 0.00 H new ATOM 0 HG3 GLN A 700 7.016 -3.796 0.457 1.00 0.00 H new ATOM 0 HE21 GLN A 700 5.008 -3.128 -0.310 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.496 -3.875 0.215 1.00 0.00 H new ATOM 438 N ARG A 701 10.456 -6.483 2.396 1.00 0.00 N ATOM 439 CA ARG A 701 11.250 -7.665 2.709 1.00 0.00 C ATOM 440 C ARG A 701 11.740 -7.623 4.154 1.00 0.00 C ATOM 441 O ARG A 701 11.707 -8.630 4.861 1.00 0.00 O ATOM 442 CB ARG A 701 12.443 -7.770 1.758 1.00 0.00 C ATOM 443 CG ARG A 701 12.053 -8.091 0.324 1.00 0.00 C ATOM 444 CD ARG A 701 11.960 -9.591 0.095 1.00 0.00 C ATOM 445 NE ARG A 701 13.244 -10.257 0.301 1.00 0.00 N ATOM 446 CZ ARG A 701 13.495 -11.504 -0.080 1.00 0.00 C ATOM 447 NH1 ARG A 701 12.555 -12.218 -0.685 1.00 0.00 N ATOM 448 NH2 ARG A 701 14.688 -12.041 0.143 1.00 0.00 N ATOM 0 H ARG A 701 10.753 -5.986 1.556 1.00 0.00 H new ATOM 0 HA ARG A 701 10.616 -8.542 2.583 1.00 0.00 H new ATOM 0 HB2 ARG A 701 12.993 -6.829 1.774 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.121 -8.542 2.123 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.094 -7.627 0.094 1.00 0.00 H new ATOM 0 HG3 ARG A 701 12.787 -7.662 -0.359 1.00 0.00 H new ATOM 0 HD2 ARG A 701 11.219 -10.016 0.772 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.611 -9.782 -0.920 1.00 0.00 H new ATOM 0 HE ARG A 701 13.989 -9.735 0.763 1.00 0.00 H new ATOM 0 HH11 ARG A 701 11.637 -11.809 -0.859 1.00 0.00 H new ATOM 0 HH12 ARG A 701 12.750 -13.176 -0.977 1.00 0.00 H new ATOM 0 HH21 ARG A 701 15.414 -11.496 0.608 1.00 0.00 H new ATOM 0 HH22 ARG A 701 14.879 -12.999 -0.150 1.00 0.00 H new ATOM 462 N VAL A 702 12.195 -6.451 4.585 1.00 0.00 N ATOM 463 CA VAL A 702 12.691 -6.277 5.945 1.00 0.00 C ATOM 464 C VAL A 702 11.625 -6.646 6.971 1.00 0.00 C ATOM 465 O VAL A 702 11.938 -7.100 8.072 1.00 0.00 O ATOM 466 CB VAL A 702 13.148 -4.827 6.195 1.00 0.00 C ATOM 467 CG1 VAL A 702 14.187 -4.410 5.166 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.956 -3.882 6.175 1.00 0.00 C ATOM 0 H VAL A 702 12.230 -5.608 4.012 1.00 0.00 H new ATOM 0 HA VAL A 702 13.546 -6.944 6.057 1.00 0.00 H new ATOM 0 HB VAL A 702 13.608 -4.774 7.182 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.498 -3.383 5.358 1.00 0.00 H new ATOM 0 HG12 VAL A 702 15.052 -5.070 5.234 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.757 -4.478 4.167 1.00 0.00 H new ATOM 0 HG21 VAL A 702 12.297 -2.862 6.353 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.465 -3.936 5.203 1.00 0.00 H new ATOM 0 HG23 VAL A 702 11.250 -4.170 6.954 1.00 0.00 H new ATOM 478 N HIS A 703 10.363 -6.448 6.602 1.00 0.00 N ATOM 479 CA HIS A 703 9.249 -6.762 7.489 1.00 0.00 C ATOM 480 C HIS A 703 8.747 -8.182 7.250 1.00 0.00 C ATOM 481 O HIS A 703 8.948 -9.071 8.079 1.00 0.00 O ATOM 482 CB HIS A 703 8.109 -5.764 7.283 1.00 0.00 C ATOM 483 CG HIS A 703 8.524 -4.336 7.456 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.840 -3.786 8.681 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.677 -3.342 6.549 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.167 -2.517 8.520 1.00 0.00 C ATOM 487 NE2 HIS A 703 9.077 -2.222 7.236 1.00 0.00 N ATOM 0 H HIS A 703 10.087 -6.072 5.695 1.00 0.00 H new ATOM 0 HA HIS A 703 9.604 -6.690 8.517 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.699 -5.896 6.282 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.309 -5.989 7.988 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.515 -3.416 5.484 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.459 -1.836 9.305 1.00 0.00 H new ATOM 0 HE2 HIS A 703 9.273 -1.311 6.822 1.00 0.00 H new