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 172:sc= 0.791 USER MOD Set 1.2: A 686 CYS SG : rot -58:sc= 1.21 USER MOD Set 1.3: A 699 HIS : no HD1:sc= -0.26 K(o=0.082,f=-6!) USER MOD Set 1.4: A 703 HIS : no HE2:sc= -1.66 K(o=0.082,f=-0.81) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -0.753 X(o=-0.75,f=-0.43) USER MOD Single : A 684 ASN : amide:sc= -0.0907 X(o=-0.091,f=-0.0002) USER MOD Single : A 688 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 691 SER OG : rot 180:sc= -0.167 USER MOD Single : A 692 GLN : amide:sc= -0.198 K(o=-0.2,f=-2.2!) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.00935 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= -0.024 X(o=-0.024,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -1.962 4.370 1.441 1.00 0.00 N ATOM 117 CA PRO A 680 -2.499 3.146 0.839 1.00 0.00 C ATOM 118 C PRO A 680 -1.416 2.103 0.582 1.00 0.00 C ATOM 119 O PRO A 680 -1.596 0.921 0.880 1.00 0.00 O ATOM 120 CB PRO A 680 -3.095 3.634 -0.484 1.00 0.00 C ATOM 121 CG PRO A 680 -2.332 4.871 -0.810 1.00 0.00 C ATOM 122 CD PRO A 680 -1.995 5.509 0.509 1.00 0.00 C ATOM 0 HA PRO A 680 -3.220 2.653 1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -2.987 2.884 -1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.161 3.841 -0.386 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.428 4.635 -1.372 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -2.926 5.544 -1.429 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.036 6.026 0.472 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.743 6.246 0.802 1.00 0.00 H new ATOM 130 N TYR A 681 -0.293 2.546 0.030 1.00 0.00 N ATOM 131 CA TYR A 681 0.818 1.650 -0.268 1.00 0.00 C ATOM 132 C TYR A 681 2.021 1.960 0.618 1.00 0.00 C ATOM 133 O TYR A 681 2.832 1.082 0.910 1.00 0.00 O ATOM 134 CB TYR A 681 1.213 1.765 -1.741 1.00 0.00 C ATOM 135 CG TYR A 681 1.635 3.159 -2.148 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.931 3.607 -1.925 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.737 4.028 -2.756 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.320 4.880 -2.294 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.118 5.302 -3.130 1.00 0.00 C ATOM 140 CZ TYR A 681 2.410 5.724 -2.896 1.00 0.00 C ATOM 141 OH TYR A 681 2.794 6.992 -3.267 1.00 0.00 O ATOM 0 H TYR A 681 -0.127 3.521 -0.221 1.00 0.00 H new ATOM 0 HA TYR A 681 0.493 0.630 -0.064 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.030 1.073 -1.944 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.371 1.454 -2.360 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.647 2.949 -1.455 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.276 3.702 -2.939 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.331 5.213 -2.112 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.408 5.964 -3.603 1.00 0.00 H new ATOM 0 HH TYR A 681 2.035 7.456 -3.678 1.00 0.00 H new ATOM 151 N GLN A 682 2.127 3.214 1.043 1.00 0.00 N ATOM 152 CA GLN A 682 3.230 3.641 1.896 1.00 0.00 C ATOM 153 C GLN A 682 3.363 2.728 3.111 1.00 0.00 C ATOM 154 O GLN A 682 2.398 2.508 3.844 1.00 0.00 O ATOM 155 CB GLN A 682 3.022 5.087 2.350 1.00 0.00 C ATOM 156 CG GLN A 682 4.080 5.577 3.326 1.00 0.00 C ATOM 157 CD GLN A 682 3.827 6.995 3.797 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.904 7.287 4.991 1.00 0.00 O ATOM 159 NE2 GLN A 682 3.523 7.886 2.860 1.00 0.00 N ATOM 0 H GLN A 682 1.463 3.953 0.811 1.00 0.00 H new ATOM 0 HA GLN A 682 4.150 3.579 1.315 1.00 0.00 H new ATOM 0 HB2 GLN A 682 3.018 5.737 1.475 1.00 0.00 H new ATOM 0 HB3 GLN A 682 2.041 5.175 2.816 1.00 0.00 H new ATOM 0 HG2 GLN A 682 4.109 4.911 4.189 1.00 0.00 H new ATOM 0 HG3 GLN A 682 5.059 5.525 2.850 1.00 0.00 H new ATOM 0 HE21 GLN A 682 3.470 7.600 1.882 1.00 0.00 H new ATOM 0 HE22 GLN A 682 3.342 8.856 3.118 1.00 0.00 H new ATOM 168 N CYS A 683 4.564 2.200 3.319 1.00 0.00 N ATOM 169 CA CYS A 683 4.825 1.310 4.444 1.00 0.00 C ATOM 170 C CYS A 683 4.365 1.942 5.755 1.00 0.00 C ATOM 171 O CYS A 683 4.867 2.989 6.160 1.00 0.00 O ATOM 172 CB CYS A 683 6.316 0.975 4.522 1.00 0.00 C ATOM 173 SG CYS A 683 6.724 -0.322 5.734 1.00 0.00 S ATOM 0 H CYS A 683 5.373 2.373 2.722 1.00 0.00 H new ATOM 0 HA CYS A 683 4.261 0.391 4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.658 0.657 3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.868 1.880 4.775 1.00 0.00 H new ATOM 0 HG CYS A 683 7.972 -0.662 5.602 1.00 0.00 H new ATOM 178 N ASN A 684 3.408 1.297 6.412 1.00 0.00 N ATOM 179 CA ASN A 684 2.880 1.795 7.677 1.00 0.00 C ATOM 180 C ASN A 684 3.571 1.121 8.859 1.00 0.00 C ATOM 181 O ASN A 684 3.637 1.681 9.953 1.00 0.00 O ATOM 182 CB ASN A 684 1.370 1.558 7.753 1.00 0.00 C ATOM 183 CG ASN A 684 0.699 2.429 8.797 1.00 0.00 C ATOM 184 OD1 ASN A 684 0.041 1.928 9.709 1.00 0.00 O ATOM 185 ND2 ASN A 684 0.864 3.740 8.668 1.00 0.00 N ATOM 0 H ASN A 684 2.982 0.428 6.090 1.00 0.00 H new ATOM 0 HA ASN A 684 3.076 2.866 7.726 1.00 0.00 H new ATOM 0 HB2 ASN A 684 0.925 1.756 6.778 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.181 0.509 7.983 1.00 0.00 H new ATOM 0 HD21 ASN A 684 0.437 4.376 9.341 1.00 0.00 H new ATOM 0 HD22 ASN A 684 1.418 4.111 7.896 1.00 0.00 H new ATOM 192 N GLU A 685 4.086 -0.083 8.628 1.00 0.00 N ATOM 193 CA GLU A 685 4.772 -0.832 9.674 1.00 0.00 C ATOM 194 C GLU A 685 5.856 0.018 10.330 1.00 0.00 C ATOM 195 O GLU A 685 5.965 0.069 11.556 1.00 0.00 O ATOM 196 CB GLU A 685 5.388 -2.108 9.097 1.00 0.00 C ATOM 197 CG GLU A 685 4.366 -3.063 8.503 1.00 0.00 C ATOM 198 CD GLU A 685 3.594 -3.824 9.564 1.00 0.00 C ATOM 199 OE1 GLU A 685 4.233 -4.542 10.361 1.00 0.00 O ATOM 200 OE2 GLU A 685 2.352 -3.701 9.596 1.00 0.00 O ATOM 0 H GLU A 685 4.041 -0.560 7.727 1.00 0.00 H new ATOM 0 HA GLU A 685 4.038 -1.102 10.433 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.110 -1.837 8.327 1.00 0.00 H new ATOM 0 HB3 GLU A 685 5.940 -2.623 9.884 1.00 0.00 H new ATOM 0 HG2 GLU A 685 3.667 -2.502 7.883 1.00 0.00 H new ATOM 0 HG3 GLU A 685 4.874 -3.772 7.849 1.00 0.00 H new ATOM 207 N CYS A 686 6.658 0.684 9.506 1.00 0.00 N ATOM 208 CA CYS A 686 7.735 1.531 10.003 1.00 0.00 C ATOM 209 C CYS A 686 7.503 2.989 9.617 1.00 0.00 C ATOM 210 O CYS A 686 7.968 3.904 10.296 1.00 0.00 O ATOM 211 CB CYS A 686 9.081 1.055 9.455 1.00 0.00 C ATOM 212 SG CYS A 686 9.287 1.312 7.663 1.00 0.00 S ATOM 0 H CYS A 686 6.582 0.653 8.489 1.00 0.00 H new ATOM 0 HA CYS A 686 7.747 1.459 11.091 1.00 0.00 H new ATOM 0 HB2 CYS A 686 9.880 1.577 9.980 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.196 -0.006 9.675 1.00 0.00 H new ATOM 0 HG CYS A 686 8.335 0.699 7.024 1.00 0.00 H new ATOM 217 N GLY A 687 6.779 3.198 8.522 1.00 0.00 N ATOM 218 CA GLY A 687 6.497 4.546 8.064 1.00 0.00 C ATOM 219 C GLY A 687 7.434 4.990 6.959 1.00 0.00 C ATOM 220 O GLY A 687 7.842 6.151 6.910 1.00 0.00 O ATOM 0 H GLY A 687 6.382 2.457 7.943 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.469 4.597 7.707 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.578 5.236 8.904 1.00 0.00 H new ATOM 224 N LYS A 688 7.778 4.066 6.069 1.00 0.00 N ATOM 225 CA LYS A 688 8.674 4.367 4.959 1.00 0.00 C ATOM 226 C LYS A 688 7.894 4.526 3.658 1.00 0.00 C ATOM 227 O LYS A 688 6.984 3.748 3.370 1.00 0.00 O ATOM 228 CB LYS A 688 9.721 3.261 4.806 1.00 0.00 C ATOM 229 CG LYS A 688 10.738 3.533 3.712 1.00 0.00 C ATOM 230 CD LYS A 688 11.923 4.326 4.236 1.00 0.00 C ATOM 231 CE LYS A 688 11.601 5.809 4.337 1.00 0.00 C ATOM 232 NZ LYS A 688 12.833 6.647 4.314 1.00 0.00 N ATOM 0 H LYS A 688 7.449 3.101 6.095 1.00 0.00 H new ATOM 0 HA LYS A 688 9.178 5.308 5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 688 10.244 3.134 5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.214 2.320 4.593 1.00 0.00 H new ATOM 0 HG2 LYS A 688 11.087 2.588 3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 688 10.262 4.083 2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.210 3.947 5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 688 12.779 4.183 3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 688 10.951 6.097 3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 688 11.050 5.999 5.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 12.571 7.651 4.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 13.442 6.391 5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 13.346 6.485 3.424 1.00 0.00 H new ATOM 246 N ALA A 689 8.256 5.537 2.876 1.00 0.00 N ATOM 247 CA ALA A 689 7.592 5.795 1.604 1.00 0.00 C ATOM 248 C ALA A 689 8.589 5.779 0.451 1.00 0.00 C ATOM 249 O ALA A 689 9.798 5.882 0.660 1.00 0.00 O ATOM 250 CB ALA A 689 6.859 7.128 1.652 1.00 0.00 C ATOM 0 H ALA A 689 9.006 6.191 3.101 1.00 0.00 H new ATOM 0 HA ALA A 689 6.866 5.000 1.433 1.00 0.00 H new ATOM 0 HB1 ALA A 689 6.368 7.308 0.696 1.00 0.00 H new ATOM 0 HB2 ALA A 689 6.112 7.104 2.445 1.00 0.00 H new ATOM 0 HB3 ALA A 689 7.572 7.928 1.850 1.00 0.00 H new ATOM 256 N PHE A 690 8.075 5.649 -0.768 1.00 0.00 N ATOM 257 CA PHE A 690 8.921 5.618 -1.955 1.00 0.00 C ATOM 258 C PHE A 690 8.214 6.262 -3.144 1.00 0.00 C ATOM 259 O PHE A 690 7.022 6.560 -3.084 1.00 0.00 O ATOM 260 CB PHE A 690 9.306 4.177 -2.296 1.00 0.00 C ATOM 261 CG PHE A 690 10.111 3.501 -1.222 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.483 2.843 -0.177 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.496 3.525 -1.259 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.222 2.222 0.812 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.240 2.905 -0.272 1.00 0.00 C ATOM 266 CZ PHE A 690 11.602 2.252 0.764 1.00 0.00 C ATOM 0 H PHE A 690 7.077 5.563 -0.959 1.00 0.00 H new ATOM 0 HA PHE A 690 9.825 6.187 -1.740 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.399 3.600 -2.476 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.877 4.172 -3.224 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.404 2.815 -0.135 1.00 0.00 H new ATOM 0 HD2 PHE A 690 12.000 4.034 -2.068 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.721 1.713 1.622 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.319 2.931 -0.311 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.181 1.766 1.535 1.00 0.00 H new ATOM 276 N SER A 691 8.959 6.474 -4.224 1.00 0.00 N ATOM 277 CA SER A 691 8.406 7.086 -5.427 1.00 0.00 C ATOM 278 C SER A 691 7.492 6.111 -6.162 1.00 0.00 C ATOM 279 O SER A 691 6.389 6.469 -6.574 1.00 0.00 O ATOM 280 CB SER A 691 9.532 7.545 -6.355 1.00 0.00 C ATOM 281 OG SER A 691 10.185 6.438 -6.951 1.00 0.00 O ATOM 0 H SER A 691 9.947 6.231 -4.291 1.00 0.00 H new ATOM 0 HA SER A 691 7.817 7.952 -5.126 1.00 0.00 H new ATOM 0 HB2 SER A 691 9.126 8.193 -7.132 1.00 0.00 H new ATOM 0 HB3 SER A 691 10.254 8.137 -5.791 1.00 0.00 H new ATOM 0 HG SER A 691 10.899 6.758 -7.541 1.00 0.00 H new ATOM 287 N GLN A 692 7.959 4.877 -6.322 1.00 0.00 N ATOM 288 CA GLN A 692 7.184 3.850 -7.007 1.00 0.00 C ATOM 289 C GLN A 692 6.994 2.626 -6.117 1.00 0.00 C ATOM 290 O GLN A 692 7.841 2.318 -5.278 1.00 0.00 O ATOM 291 CB GLN A 692 7.875 3.445 -8.311 1.00 0.00 C ATOM 292 CG GLN A 692 6.924 2.882 -9.354 1.00 0.00 C ATOM 293 CD GLN A 692 7.413 3.107 -10.771 1.00 0.00 C ATOM 294 OE1 GLN A 692 8.219 4.002 -11.027 1.00 0.00 O ATOM 295 NE2 GLN A 692 6.927 2.295 -11.702 1.00 0.00 N ATOM 0 H GLN A 692 8.870 4.564 -5.987 1.00 0.00 H new ATOM 0 HA GLN A 692 6.202 4.264 -7.237 1.00 0.00 H new ATOM 0 HB2 GLN A 692 8.385 4.314 -8.727 1.00 0.00 H new ATOM 0 HB3 GLN A 692 8.641 2.701 -8.091 1.00 0.00 H new ATOM 0 HG2 GLN A 692 6.795 1.813 -9.184 1.00 0.00 H new ATOM 0 HG3 GLN A 692 5.944 3.344 -9.234 1.00 0.00 H new ATOM 0 HE21 GLN A 692 6.261 1.566 -11.446 1.00 0.00 H new ATOM 0 HE22 GLN A 692 7.220 2.400 -12.673 1.00 0.00 H new ATOM 304 N THR A 693 5.876 1.931 -6.306 1.00 0.00 N ATOM 305 CA THR A 693 5.574 0.742 -5.519 1.00 0.00 C ATOM 306 C THR A 693 6.566 -0.377 -5.811 1.00 0.00 C ATOM 307 O THR A 693 6.793 -1.253 -4.976 1.00 0.00 O ATOM 308 CB THR A 693 4.147 0.233 -5.796 1.00 0.00 C ATOM 309 OG1 THR A 693 3.893 0.229 -7.206 1.00 0.00 O ATOM 310 CG2 THR A 693 3.116 1.104 -5.093 1.00 0.00 C ATOM 0 H THR A 693 5.165 2.171 -6.997 1.00 0.00 H new ATOM 0 HA THR A 693 5.653 1.029 -4.470 1.00 0.00 H new ATOM 0 HB THR A 693 4.066 -0.783 -5.410 1.00 0.00 H new ATOM 0 HG1 THR A 693 2.984 -0.098 -7.374 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.116 0.725 -5.303 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.294 1.082 -4.018 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.199 2.129 -5.454 1.00 0.00 H new ATOM 318 N SER A 694 7.156 -0.343 -7.002 1.00 0.00 N ATOM 319 CA SER A 694 8.122 -1.358 -7.406 1.00 0.00 C ATOM 320 C SER A 694 9.230 -1.497 -6.366 1.00 0.00 C ATOM 321 O SER A 694 9.548 -2.601 -5.924 1.00 0.00 O ATOM 322 CB SER A 694 8.726 -1.005 -8.767 1.00 0.00 C ATOM 323 OG SER A 694 9.987 -1.628 -8.942 1.00 0.00 O ATOM 0 H SER A 694 6.982 0.376 -7.704 1.00 0.00 H new ATOM 0 HA SER A 694 7.599 -2.311 -7.485 1.00 0.00 H new ATOM 0 HB2 SER A 694 8.049 -1.318 -9.561 1.00 0.00 H new ATOM 0 HB3 SER A 694 8.836 0.076 -8.850 1.00 0.00 H new ATOM 0 HG SER A 694 10.351 -1.388 -9.820 1.00 0.00 H new ATOM 329 N LYS A 695 9.815 -0.368 -5.980 1.00 0.00 N ATOM 330 CA LYS A 695 10.887 -0.361 -4.991 1.00 0.00 C ATOM 331 C LYS A 695 10.343 -0.656 -3.597 1.00 0.00 C ATOM 332 O LYS A 695 11.036 -1.236 -2.759 1.00 0.00 O ATOM 333 CB LYS A 695 11.603 0.991 -4.995 1.00 0.00 C ATOM 334 CG LYS A 695 12.697 1.097 -6.044 1.00 0.00 C ATOM 335 CD LYS A 695 13.745 2.126 -5.655 1.00 0.00 C ATOM 336 CE LYS A 695 13.200 3.542 -5.754 1.00 0.00 C ATOM 337 NZ LYS A 695 13.139 4.016 -7.165 1.00 0.00 N ATOM 0 H LYS A 695 9.565 0.554 -6.337 1.00 0.00 H new ATOM 0 HA LYS A 695 11.598 -1.143 -5.257 1.00 0.00 H new ATOM 0 HB2 LYS A 695 10.871 1.780 -5.165 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.037 1.166 -4.011 1.00 0.00 H new ATOM 0 HG2 LYS A 695 13.172 0.125 -6.175 1.00 0.00 H new ATOM 0 HG3 LYS A 695 12.257 1.369 -7.003 1.00 0.00 H new ATOM 0 HD2 LYS A 695 14.083 1.936 -4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 695 14.615 2.024 -6.304 1.00 0.00 H new ATOM 0 HE2 LYS A 695 12.203 3.579 -5.315 1.00 0.00 H new ATOM 0 HE3 LYS A 695 13.830 4.215 -5.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 12.762 4.985 -7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 14.094 4.005 -7.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 12.518 3.389 -7.715 1.00 0.00 H new ATOM 351 N LEU A 696 9.100 -0.255 -3.355 1.00 0.00 N ATOM 352 CA LEU A 696 8.463 -0.478 -2.062 1.00 0.00 C ATOM 353 C LEU A 696 8.358 -1.968 -1.756 1.00 0.00 C ATOM 354 O LEU A 696 8.559 -2.394 -0.619 1.00 0.00 O ATOM 355 CB LEU A 696 7.071 0.158 -2.041 1.00 0.00 C ATOM 356 CG LEU A 696 6.169 -0.241 -0.872 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.718 0.306 0.436 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.748 0.252 -1.104 1.00 0.00 C ATOM 0 H LEU A 696 8.513 0.226 -4.037 1.00 0.00 H new ATOM 0 HA LEU A 696 9.081 -0.011 -1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.189 1.242 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.562 -0.098 -2.970 1.00 0.00 H new ATOM 0 HG LEU A 696 6.149 -1.329 -0.807 1.00 0.00 H new ATOM 0 HD11 LEU A 696 6.063 0.012 1.257 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.717 -0.095 0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.768 1.394 0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.120 -0.040 -0.263 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.750 1.338 -1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.355 -0.188 -2.021 1.00 0.00 H new ATOM 370 N ALA A 697 8.045 -2.757 -2.779 1.00 0.00 N ATOM 371 CA ALA A 697 7.918 -4.200 -2.620 1.00 0.00 C ATOM 372 C ALA A 697 9.198 -4.804 -2.052 1.00 0.00 C ATOM 373 O ALA A 697 9.158 -5.801 -1.330 1.00 0.00 O ATOM 374 CB ALA A 697 7.573 -4.849 -3.952 1.00 0.00 C ATOM 0 H ALA A 697 7.875 -2.421 -3.727 1.00 0.00 H new ATOM 0 HA ALA A 697 7.111 -4.393 -1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.481 -5.927 -3.819 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.629 -4.447 -4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.362 -4.639 -4.674 1.00 0.00 H new ATOM 380 N ARG A 698 10.332 -4.195 -2.382 1.00 0.00 N ATOM 381 CA ARG A 698 11.624 -4.675 -1.906 1.00 0.00 C ATOM 382 C ARG A 698 11.870 -4.235 -0.466 1.00 0.00 C ATOM 383 O ARG A 698 12.611 -4.882 0.274 1.00 0.00 O ATOM 384 CB ARG A 698 12.747 -4.159 -2.807 1.00 0.00 C ATOM 385 CG ARG A 698 12.472 -4.345 -4.290 1.00 0.00 C ATOM 386 CD ARG A 698 12.350 -5.816 -4.655 1.00 0.00 C ATOM 387 NE ARG A 698 13.525 -6.581 -4.244 1.00 0.00 N ATOM 388 CZ ARG A 698 13.645 -7.892 -4.417 1.00 0.00 C ATOM 389 NH1 ARG A 698 12.667 -8.581 -4.988 1.00 0.00 N ATOM 390 NH2 ARG A 698 14.745 -8.517 -4.017 1.00 0.00 N ATOM 0 H ARG A 698 10.382 -3.368 -2.977 1.00 0.00 H new ATOM 0 HA ARG A 698 11.613 -5.764 -1.938 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.905 -3.100 -2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.673 -4.674 -2.550 1.00 0.00 H new ATOM 0 HG2 ARG A 698 11.552 -3.825 -4.558 1.00 0.00 H new ATOM 0 HG3 ARG A 698 13.276 -3.891 -4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 698 11.461 -6.234 -4.182 1.00 0.00 H new ATOM 0 HD3 ARG A 698 12.213 -5.912 -5.732 1.00 0.00 H new ATOM 0 HE ARG A 698 14.295 -6.081 -3.800 1.00 0.00 H new ATOM 0 HH11 ARG A 698 11.819 -8.104 -5.296 1.00 0.00 H new ATOM 0 HH12 ARG A 698 12.762 -9.588 -5.120 1.00 0.00 H new ATOM 0 HH21 ARG A 698 15.499 -7.990 -3.576 1.00 0.00 H new ATOM 0 HH22 ARG A 698 14.836 -9.524 -4.150 1.00 0.00 H new ATOM 404 N HIS A 699 11.243 -3.130 -0.075 1.00 0.00 N ATOM 405 CA HIS A 699 11.393 -2.603 1.277 1.00 0.00 C ATOM 406 C HIS A 699 10.645 -3.470 2.285 1.00 0.00 C ATOM 407 O HIS A 699 11.096 -3.653 3.415 1.00 0.00 O ATOM 408 CB HIS A 699 10.882 -1.164 1.346 1.00 0.00 C ATOM 409 CG HIS A 699 10.828 -0.613 2.737 1.00 0.00 C ATOM 410 ND1 HIS A 699 11.919 -0.051 3.367 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.806 -0.539 3.622 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.570 0.344 4.578 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.293 0.060 4.758 1.00 0.00 N ATOM 0 H HIS A 699 10.626 -2.582 -0.675 1.00 0.00 H new ATOM 0 HA HIS A 699 12.453 -2.617 1.530 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.526 -0.529 0.737 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.885 -1.120 0.908 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.796 -0.886 3.464 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.219 0.819 5.299 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.756 0.254 5.603 1.00 0.00 H new ATOM 421 N GLN A 700 9.499 -3.999 1.867 1.00 0.00 N ATOM 422 CA GLN A 700 8.688 -4.845 2.734 1.00 0.00 C ATOM 423 C GLN A 700 9.484 -6.055 3.213 1.00 0.00 C ATOM 424 O GLN A 700 9.165 -6.654 4.240 1.00 0.00 O ATOM 425 CB GLN A 700 7.429 -5.307 1.999 1.00 0.00 C ATOM 426 CG GLN A 700 6.551 -4.162 1.520 1.00 0.00 C ATOM 427 CD GLN A 700 5.096 -4.564 1.373 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.509 -5.157 2.279 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.506 -4.244 0.228 1.00 0.00 N ATOM 0 H GLN A 700 9.112 -3.857 0.934 1.00 0.00 H new ATOM 0 HA GLN A 700 8.397 -4.257 3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.721 -5.914 1.142 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.847 -5.949 2.660 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.626 -3.333 2.224 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.923 -3.801 0.561 1.00 0.00 H new ATOM 0 HE21 GLN A 700 5.030 -3.752 -0.496 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.528 -4.490 0.072 1.00 0.00 H new ATOM 438 N ARG A 701 10.521 -6.411 2.461 1.00 0.00 N ATOM 439 CA ARG A 701 11.361 -7.550 2.808 1.00 0.00 C ATOM 440 C ARG A 701 11.846 -7.449 4.251 1.00 0.00 C ATOM 441 O ARG A 701 11.840 -8.434 4.990 1.00 0.00 O ATOM 442 CB ARG A 701 12.559 -7.635 1.861 1.00 0.00 C ATOM 443 CG ARG A 701 12.171 -7.811 0.402 1.00 0.00 C ATOM 444 CD ARG A 701 11.355 -9.077 0.192 1.00 0.00 C ATOM 445 NE ARG A 701 9.923 -8.837 0.351 1.00 0.00 N ATOM 446 CZ ARG A 701 8.995 -9.767 0.156 1.00 0.00 C ATOM 447 NH1 ARG A 701 9.348 -10.994 -0.202 1.00 0.00 N ATOM 448 NH2 ARG A 701 7.712 -9.472 0.320 1.00 0.00 N ATOM 0 H ARG A 701 10.799 -5.926 1.608 1.00 0.00 H new ATOM 0 HA ARG A 701 10.762 -8.455 2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 701 13.157 -6.729 1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.192 -8.470 2.163 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.596 -6.947 0.070 1.00 0.00 H new ATOM 0 HG3 ARG A 701 13.070 -7.850 -0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 701 11.548 -9.472 -0.806 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.676 -9.838 0.903 1.00 0.00 H new ATOM 0 HE ARG A 701 9.619 -7.903 0.627 1.00 0.00 H new ATOM 0 HH11 ARG A 701 10.334 -11.225 -0.328 1.00 0.00 H new ATOM 0 HH12 ARG A 701 8.634 -11.707 -0.351 1.00 0.00 H new ATOM 0 HH21 ARG A 701 7.437 -8.530 0.596 1.00 0.00 H new ATOM 0 HH22 ARG A 701 7.001 -10.188 0.170 1.00 0.00 H new ATOM 462 N VAL A 702 12.266 -6.252 4.646 1.00 0.00 N ATOM 463 CA VAL A 702 12.754 -6.021 6.001 1.00 0.00 C ATOM 464 C VAL A 702 11.742 -6.497 7.038 1.00 0.00 C ATOM 465 O VAL A 702 12.112 -6.911 8.137 1.00 0.00 O ATOM 466 CB VAL A 702 13.058 -4.531 6.242 1.00 0.00 C ATOM 467 CG1 VAL A 702 14.036 -4.010 5.201 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.772 -3.717 6.232 1.00 0.00 C ATOM 0 H VAL A 702 12.278 -5.426 4.047 1.00 0.00 H new ATOM 0 HA VAL A 702 13.676 -6.593 6.107 1.00 0.00 H new ATOM 0 HB VAL A 702 13.520 -4.427 7.224 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.239 -2.955 5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.966 -4.574 5.261 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.605 -4.126 4.207 1.00 0.00 H new ATOM 0 HG21 VAL A 702 12.005 -2.666 6.404 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.280 -3.826 5.266 1.00 0.00 H new ATOM 0 HG23 VAL A 702 11.109 -4.075 7.019 1.00 0.00 H new ATOM 478 N HIS A 703 10.463 -6.435 6.680 1.00 0.00 N ATOM 479 CA HIS A 703 9.397 -6.861 7.580 1.00 0.00 C ATOM 480 C HIS A 703 8.967 -8.292 7.273 1.00 0.00 C ATOM 481 O HIS A 703 9.203 -9.206 8.064 1.00 0.00 O ATOM 482 CB HIS A 703 8.198 -5.919 7.464 1.00 0.00 C ATOM 483 CG HIS A 703 8.569 -4.469 7.496 1.00 0.00 C ATOM 484 ND1 HIS A 703 9.065 -3.844 8.621 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.517 -3.520 6.533 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.299 -2.573 8.349 1.00 0.00 C ATOM 487 NE2 HIS A 703 8.976 -2.350 7.087 1.00 0.00 N ATOM 0 H HIS A 703 10.140 -6.094 5.774 1.00 0.00 H new ATOM 0 HA HIS A 703 9.779 -6.827 8.600 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.670 -6.130 6.534 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.504 -6.126 8.279 1.00 0.00 H new ATOM 0 HD1 HIS A 703 9.226 -4.293 9.522 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.177 -3.657 5.517 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.688 -1.840 9.040 1.00 0.00 H new