USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 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 136:sc= 0.765 USER MOD Set 1.2: A 686 CYS SG : rot -59:sc= 1.53 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.43 K(o=0.7,f=-5.6!) USER MOD Set 1.4: A 703 HIS : no HD1:sc= -2.02 X(o=0.7,f=0.46) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -4.68! C(o=-4.7!,f=-5.9!) USER MOD Single : A 684 ASN : amide:sc= 0 X(o=0,f=-0.0094) USER MOD Single : A 688 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 691 SER OG : rot 180:sc= 0 USER MOD Single : A 692 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.0108 USER MOD Single : A 694 SER OG : rot 180:sc= -0.317 USER MOD Single : A 695 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 700 GLN : amide:sc= -0.0378 K(o=-0.038,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -1.997 4.048 1.610 1.00 0.00 N ATOM 117 CA PRO A 680 -2.483 2.850 0.920 1.00 0.00 C ATOM 118 C PRO A 680 -1.356 1.881 0.579 1.00 0.00 C ATOM 119 O PRO A 680 -1.461 0.679 0.826 1.00 0.00 O ATOM 120 CB PRO A 680 -3.113 3.407 -0.359 1.00 0.00 C ATOM 121 CG PRO A 680 -2.412 4.700 -0.594 1.00 0.00 C ATOM 122 CD PRO A 680 -2.093 5.252 0.768 1.00 0.00 C ATOM 0 HA PRO A 680 -3.175 2.277 1.537 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -2.976 2.724 -1.198 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.186 3.554 -0.240 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.503 4.551 -1.177 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -3.042 5.389 -1.156 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.160 5.816 0.765 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.872 5.928 1.120 1.00 0.00 H new ATOM 130 N TYR A 681 -0.278 2.410 0.010 1.00 0.00 N ATOM 131 CA TYR A 681 0.868 1.592 -0.367 1.00 0.00 C ATOM 132 C TYR A 681 2.075 1.909 0.510 1.00 0.00 C ATOM 133 O TYR A 681 2.914 1.045 0.765 1.00 0.00 O ATOM 134 CB TYR A 681 1.219 1.816 -1.839 1.00 0.00 C ATOM 135 CG TYR A 681 1.543 3.254 -2.172 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.817 3.768 -1.960 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.575 4.101 -2.699 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.117 5.082 -2.262 1.00 0.00 C ATOM 139 CE2 TYR A 681 0.867 5.416 -3.006 1.00 0.00 C ATOM 140 CZ TYR A 681 2.138 5.902 -2.785 1.00 0.00 C ATOM 141 OH TYR A 681 2.434 7.211 -3.089 1.00 0.00 O ATOM 0 H TYR A 681 -0.174 3.403 -0.200 1.00 0.00 H new ATOM 0 HA TYR A 681 0.600 0.546 -0.220 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.073 1.190 -2.099 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.383 1.488 -2.457 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.586 3.129 -1.552 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.423 3.725 -2.871 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.112 5.465 -2.090 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.104 6.060 -3.417 1.00 0.00 H new ATOM 0 HH TYR A 681 1.636 7.652 -3.449 1.00 0.00 H new ATOM 151 N GLN A 682 2.155 3.154 0.968 1.00 0.00 N ATOM 152 CA GLN A 682 3.260 3.586 1.816 1.00 0.00 C ATOM 153 C GLN A 682 3.434 2.645 3.004 1.00 0.00 C ATOM 154 O GLN A 682 2.480 2.361 3.729 1.00 0.00 O ATOM 155 CB GLN A 682 3.023 5.013 2.311 1.00 0.00 C ATOM 156 CG GLN A 682 4.068 5.495 3.305 1.00 0.00 C ATOM 157 CD GLN A 682 3.951 6.976 3.603 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.133 7.679 3.007 1.00 0.00 O ATOM 159 NE2 GLN A 682 4.770 7.460 4.529 1.00 0.00 N ATOM 0 H GLN A 682 1.468 3.881 0.766 1.00 0.00 H new ATOM 0 HA GLN A 682 4.173 3.563 1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 682 3.010 5.688 1.455 1.00 0.00 H new ATOM 0 HB3 GLN A 682 2.039 5.068 2.776 1.00 0.00 H new ATOM 0 HG2 GLN A 682 3.967 4.933 4.233 1.00 0.00 H new ATOM 0 HG3 GLN A 682 5.062 5.285 2.911 1.00 0.00 H new ATOM 0 HE21 GLN A 682 5.432 6.842 4.998 1.00 0.00 H new ATOM 0 HE22 GLN A 682 4.737 8.450 4.772 1.00 0.00 H new ATOM 168 N CYS A 683 4.657 2.166 3.199 1.00 0.00 N ATOM 169 CA CYS A 683 4.957 1.257 4.299 1.00 0.00 C ATOM 170 C CYS A 683 4.476 1.833 5.627 1.00 0.00 C ATOM 171 O CYS A 683 4.879 2.926 6.024 1.00 0.00 O ATOM 172 CB CYS A 683 6.461 0.981 4.365 1.00 0.00 C ATOM 173 SG CYS A 683 6.927 -0.315 5.557 1.00 0.00 S ATOM 0 H CYS A 683 5.458 2.392 2.609 1.00 0.00 H new ATOM 0 HA CYS A 683 4.430 0.320 4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.810 0.691 3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.978 1.904 4.628 1.00 0.00 H new ATOM 0 HG CYS A 683 7.797 -1.113 5.013 1.00 0.00 H new ATOM 178 N ASN A 684 3.612 1.089 6.310 1.00 0.00 N ATOM 179 CA ASN A 684 3.075 1.526 7.594 1.00 0.00 C ATOM 180 C ASN A 684 3.837 0.883 8.749 1.00 0.00 C ATOM 181 O ASN A 684 3.895 1.432 9.849 1.00 0.00 O ATOM 182 CB ASN A 684 1.588 1.179 7.693 1.00 0.00 C ATOM 183 CG ASN A 684 0.882 1.969 8.778 1.00 0.00 C ATOM 184 OD1 ASN A 684 0.803 3.196 8.717 1.00 0.00 O ATOM 185 ND2 ASN A 684 0.364 1.266 9.779 1.00 0.00 N ATOM 0 H ASN A 684 3.269 0.181 5.996 1.00 0.00 H new ATOM 0 HA ASN A 684 3.194 2.607 7.661 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.107 1.374 6.734 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.479 0.113 7.894 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.123 1.742 10.538 1.00 0.00 H new ATOM 0 HD22 ASN A 684 0.453 0.250 9.788 1.00 0.00 H new ATOM 192 N GLU A 685 4.420 -0.284 8.490 1.00 0.00 N ATOM 193 CA GLU A 685 5.178 -1.001 9.509 1.00 0.00 C ATOM 194 C GLU A 685 6.224 -0.093 10.148 1.00 0.00 C ATOM 195 O GLU A 685 6.375 -0.065 11.370 1.00 0.00 O ATOM 196 CB GLU A 685 5.856 -2.230 8.900 1.00 0.00 C ATOM 197 CG GLU A 685 4.887 -3.199 8.245 1.00 0.00 C ATOM 198 CD GLU A 685 3.924 -3.822 9.237 1.00 0.00 C ATOM 199 OE1 GLU A 685 2.914 -3.169 9.572 1.00 0.00 O ATOM 200 OE2 GLU A 685 4.181 -4.961 9.679 1.00 0.00 O ATOM 0 H GLU A 685 4.382 -0.752 7.585 1.00 0.00 H new ATOM 0 HA GLU A 685 4.482 -1.325 10.283 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.585 -1.902 8.159 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.408 -2.754 9.680 1.00 0.00 H new ATOM 0 HG2 GLU A 685 4.321 -2.676 7.475 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.450 -3.988 7.746 1.00 0.00 H new ATOM 207 N CYS A 686 6.945 0.648 9.314 1.00 0.00 N ATOM 208 CA CYS A 686 7.978 1.557 9.795 1.00 0.00 C ATOM 209 C CYS A 686 7.611 3.007 9.494 1.00 0.00 C ATOM 210 O CYS A 686 8.041 3.925 10.191 1.00 0.00 O ATOM 211 CB CYS A 686 9.325 1.217 9.154 1.00 0.00 C ATOM 212 SG CYS A 686 9.409 1.569 7.369 1.00 0.00 S ATOM 0 H CYS A 686 6.833 0.637 8.300 1.00 0.00 H new ATOM 0 HA CYS A 686 8.057 1.438 10.876 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.109 1.779 9.662 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.535 0.160 9.315 1.00 0.00 H new ATOM 0 HG CYS A 686 8.490 0.890 6.749 1.00 0.00 H new ATOM 217 N GLY A 687 6.812 3.205 8.450 1.00 0.00 N ATOM 218 CA GLY A 687 6.400 4.545 8.074 1.00 0.00 C ATOM 219 C GLY A 687 7.344 5.182 7.074 1.00 0.00 C ATOM 220 O GLY A 687 7.905 6.248 7.330 1.00 0.00 O ATOM 0 H GLY A 687 6.443 2.461 7.858 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.397 4.508 7.649 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.346 5.169 8.966 1.00 0.00 H new ATOM 224 N LYS A 688 7.522 4.529 5.931 1.00 0.00 N ATOM 225 CA LYS A 688 8.404 5.037 4.887 1.00 0.00 C ATOM 226 C LYS A 688 7.722 4.984 3.524 1.00 0.00 C ATOM 227 O LYS A 688 7.181 3.952 3.130 1.00 0.00 O ATOM 228 CB LYS A 688 9.703 4.229 4.851 1.00 0.00 C ATOM 229 CG LYS A 688 10.829 4.920 4.102 1.00 0.00 C ATOM 230 CD LYS A 688 12.065 4.040 4.017 1.00 0.00 C ATOM 231 CE LYS A 688 13.275 4.824 3.532 1.00 0.00 C ATOM 232 NZ LYS A 688 13.942 5.558 4.643 1.00 0.00 N ATOM 0 H LYS A 688 7.066 3.645 5.704 1.00 0.00 H new ATOM 0 HA LYS A 688 8.636 6.077 5.117 1.00 0.00 H new ATOM 0 HB2 LYS A 688 10.026 4.031 5.873 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.507 3.263 4.385 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.495 5.177 3.097 1.00 0.00 H new ATOM 0 HG3 LYS A 688 11.081 5.855 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.276 3.612 4.997 1.00 0.00 H new ATOM 0 HD3 LYS A 688 11.874 3.207 3.340 1.00 0.00 H new ATOM 0 HE2 LYS A 688 13.987 4.142 3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 688 12.965 5.532 2.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 14.762 6.080 4.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 13.270 6.227 5.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 14.261 4.880 5.365 1.00 0.00 H new ATOM 246 N ALA A 689 7.754 6.104 2.808 1.00 0.00 N ATOM 247 CA ALA A 689 7.142 6.183 1.488 1.00 0.00 C ATOM 248 C ALA A 689 8.202 6.280 0.396 1.00 0.00 C ATOM 249 O ALA A 689 9.109 7.109 0.470 1.00 0.00 O ATOM 250 CB ALA A 689 6.196 7.373 1.415 1.00 0.00 C ATOM 0 H ALA A 689 8.197 6.968 3.120 1.00 0.00 H new ATOM 0 HA ALA A 689 6.572 5.269 1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 689 5.746 7.420 0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.412 7.261 2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 689 6.751 8.291 1.605 1.00 0.00 H new ATOM 256 N PHE A 690 8.082 5.427 -0.616 1.00 0.00 N ATOM 257 CA PHE A 690 9.031 5.416 -1.723 1.00 0.00 C ATOM 258 C PHE A 690 8.439 6.094 -2.955 1.00 0.00 C ATOM 259 O PHE A 690 7.231 6.318 -3.033 1.00 0.00 O ATOM 260 CB PHE A 690 9.434 3.979 -2.062 1.00 0.00 C ATOM 261 CG PHE A 690 10.283 3.329 -1.007 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.720 2.894 0.182 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.643 3.154 -1.205 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.499 2.297 1.155 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.427 2.556 -0.235 1.00 0.00 C ATOM 266 CZ PHE A 690 11.854 2.127 0.945 1.00 0.00 C ATOM 0 H PHE A 690 7.337 4.735 -0.692 1.00 0.00 H new ATOM 0 HA PHE A 690 9.916 5.972 -1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.533 3.383 -2.210 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.977 3.976 -3.007 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.661 3.023 0.350 1.00 0.00 H new ATOM 0 HD2 PHE A 690 12.096 3.488 -2.127 1.00 0.00 H new ATOM 0 HE1 PHE A 690 10.049 1.964 2.079 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.486 2.425 -0.401 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.464 1.659 1.703 1.00 0.00 H new ATOM 276 N SER A 691 9.299 6.420 -3.914 1.00 0.00 N ATOM 277 CA SER A 691 8.863 7.078 -5.141 1.00 0.00 C ATOM 278 C SER A 691 7.905 6.185 -5.924 1.00 0.00 C ATOM 279 O SER A 691 6.762 6.561 -6.183 1.00 0.00 O ATOM 280 CB SER A 691 10.070 7.436 -6.010 1.00 0.00 C ATOM 281 OG SER A 691 10.828 8.480 -5.424 1.00 0.00 O ATOM 0 H SER A 691 10.302 6.240 -3.866 1.00 0.00 H new ATOM 0 HA SER A 691 8.338 7.993 -4.867 1.00 0.00 H new ATOM 0 HB2 SER A 691 10.699 6.556 -6.144 1.00 0.00 H new ATOM 0 HB3 SER A 691 9.732 7.740 -7.001 1.00 0.00 H new ATOM 0 HG SER A 691 11.595 8.689 -5.997 1.00 0.00 H new ATOM 287 N GLN A 692 8.381 5.002 -6.298 1.00 0.00 N ATOM 288 CA GLN A 692 7.567 4.056 -7.053 1.00 0.00 C ATOM 289 C GLN A 692 7.222 2.836 -6.204 1.00 0.00 C ATOM 290 O GLN A 692 7.982 2.450 -5.316 1.00 0.00 O ATOM 291 CB GLN A 692 8.301 3.619 -8.322 1.00 0.00 C ATOM 292 CG GLN A 692 8.056 4.532 -9.512 1.00 0.00 C ATOM 293 CD GLN A 692 8.856 4.127 -10.734 1.00 0.00 C ATOM 294 OE1 GLN A 692 10.053 3.853 -10.643 1.00 0.00 O ATOM 295 NE2 GLN A 692 8.198 4.086 -11.886 1.00 0.00 N ATOM 0 H GLN A 692 9.325 4.676 -6.091 1.00 0.00 H new ATOM 0 HA GLN A 692 6.639 4.555 -7.332 1.00 0.00 H new ATOM 0 HB2 GLN A 692 9.371 3.581 -8.118 1.00 0.00 H new ATOM 0 HB3 GLN A 692 7.990 2.607 -8.581 1.00 0.00 H new ATOM 0 HG2 GLN A 692 6.994 4.524 -9.759 1.00 0.00 H new ATOM 0 HG3 GLN A 692 8.312 5.556 -9.238 1.00 0.00 H new ATOM 0 HE21 GLN A 692 7.206 4.321 -11.915 1.00 0.00 H new ATOM 0 HE22 GLN A 692 8.684 3.819 -12.742 1.00 0.00 H new ATOM 304 N THR A 693 6.071 2.233 -6.484 1.00 0.00 N ATOM 305 CA THR A 693 5.625 1.058 -5.745 1.00 0.00 C ATOM 306 C THR A 693 6.565 -0.121 -5.969 1.00 0.00 C ATOM 307 O THR A 693 6.657 -1.020 -5.133 1.00 0.00 O ATOM 308 CB THR A 693 4.198 0.647 -6.154 1.00 0.00 C ATOM 309 OG1 THR A 693 4.065 0.687 -7.579 1.00 0.00 O ATOM 310 CG2 THR A 693 3.167 1.567 -5.518 1.00 0.00 C ATOM 0 H THR A 693 5.431 2.539 -7.217 1.00 0.00 H new ATOM 0 HA THR A 693 5.629 1.327 -4.689 1.00 0.00 H new ATOM 0 HB THR A 693 4.022 -0.369 -5.802 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.155 0.423 -7.830 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.167 1.257 -5.821 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.251 1.512 -4.433 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.344 2.592 -5.844 1.00 0.00 H new ATOM 318 N SER A 694 7.261 -0.111 -7.101 1.00 0.00 N ATOM 319 CA SER A 694 8.193 -1.182 -7.435 1.00 0.00 C ATOM 320 C SER A 694 9.197 -1.400 -6.307 1.00 0.00 C ATOM 321 O SER A 694 9.213 -2.453 -5.669 1.00 0.00 O ATOM 322 CB SER A 694 8.931 -0.857 -8.735 1.00 0.00 C ATOM 323 OG SER A 694 9.100 0.541 -8.890 1.00 0.00 O ATOM 0 H SER A 694 7.197 0.627 -7.803 1.00 0.00 H new ATOM 0 HA SER A 694 7.621 -2.100 -7.570 1.00 0.00 H new ATOM 0 HB2 SER A 694 9.905 -1.346 -8.736 1.00 0.00 H new ATOM 0 HB3 SER A 694 8.373 -1.255 -9.583 1.00 0.00 H new ATOM 0 HG SER A 694 9.576 0.722 -9.727 1.00 0.00 H new ATOM 329 N LYS A 695 10.033 -0.397 -6.066 1.00 0.00 N ATOM 330 CA LYS A 695 11.041 -0.475 -5.015 1.00 0.00 C ATOM 331 C LYS A 695 10.393 -0.732 -3.658 1.00 0.00 C ATOM 332 O LYS A 695 10.920 -1.486 -2.839 1.00 0.00 O ATOM 333 CB LYS A 695 11.858 0.818 -4.965 1.00 0.00 C ATOM 334 CG LYS A 695 13.077 0.802 -5.871 1.00 0.00 C ATOM 335 CD LYS A 695 14.155 -0.126 -5.340 1.00 0.00 C ATOM 336 CE LYS A 695 15.216 -0.409 -6.393 1.00 0.00 C ATOM 337 NZ LYS A 695 14.832 -1.545 -7.276 1.00 0.00 N ATOM 0 H LYS A 695 10.033 0.481 -6.585 1.00 0.00 H new ATOM 0 HA LYS A 695 11.705 -1.308 -5.245 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.217 1.654 -5.246 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.180 0.995 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 695 12.783 0.485 -6.872 1.00 0.00 H new ATOM 0 HG3 LYS A 695 13.477 1.812 -5.961 1.00 0.00 H new ATOM 0 HD2 LYS A 695 14.622 0.322 -4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 695 13.703 -1.064 -5.017 1.00 0.00 H new ATOM 0 HE2 LYS A 695 15.374 0.484 -6.998 1.00 0.00 H new ATOM 0 HE3 LYS A 695 16.163 -0.634 -5.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 15.581 -1.706 -7.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 14.705 -2.403 -6.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 13.941 -1.320 -7.764 1.00 0.00 H new ATOM 351 N LEU A 696 9.246 -0.103 -3.427 1.00 0.00 N ATOM 352 CA LEU A 696 8.524 -0.265 -2.169 1.00 0.00 C ATOM 353 C LEU A 696 8.271 -1.739 -1.873 1.00 0.00 C ATOM 354 O LEU A 696 8.479 -2.202 -0.752 1.00 0.00 O ATOM 355 CB LEU A 696 7.196 0.493 -2.220 1.00 0.00 C ATOM 356 CG LEU A 696 6.193 0.161 -1.115 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.733 0.585 0.242 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.855 0.833 -1.391 1.00 0.00 C ATOM 0 H LEU A 696 8.796 0.524 -4.094 1.00 0.00 H new ATOM 0 HA LEU A 696 9.139 0.146 -1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.408 1.561 -2.182 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.724 0.296 -3.183 1.00 0.00 H new ATOM 0 HG LEU A 696 6.041 -0.918 -1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 696 6.005 0.341 1.016 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.666 0.059 0.443 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.915 1.660 0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.153 0.586 -0.595 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.992 1.914 -1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.461 0.481 -2.344 1.00 0.00 H new ATOM 370 N ALA A 697 7.823 -2.473 -2.886 1.00 0.00 N ATOM 371 CA ALA A 697 7.545 -3.896 -2.735 1.00 0.00 C ATOM 372 C ALA A 697 8.746 -4.630 -2.148 1.00 0.00 C ATOM 373 O ALA A 697 8.590 -5.558 -1.354 1.00 0.00 O ATOM 374 CB ALA A 697 7.156 -4.503 -4.075 1.00 0.00 C ATOM 0 H ALA A 697 7.645 -2.105 -3.821 1.00 0.00 H new ATOM 0 HA ALA A 697 6.710 -4.007 -2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 697 6.951 -5.566 -3.947 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.264 -4.005 -4.455 1.00 0.00 H new ATOM 0 HB3 ALA A 697 7.974 -4.374 -4.784 1.00 0.00 H new ATOM 380 N ARG A 698 9.942 -4.209 -2.544 1.00 0.00 N ATOM 381 CA ARG A 698 11.169 -4.829 -2.059 1.00 0.00 C ATOM 382 C ARG A 698 11.451 -4.419 -0.616 1.00 0.00 C ATOM 383 O ARG A 698 12.015 -5.191 0.161 1.00 0.00 O ATOM 384 CB ARG A 698 12.350 -4.439 -2.950 1.00 0.00 C ATOM 385 CG ARG A 698 12.049 -4.537 -4.437 1.00 0.00 C ATOM 386 CD ARG A 698 11.692 -5.959 -4.840 1.00 0.00 C ATOM 387 NE ARG A 698 12.818 -6.874 -4.675 1.00 0.00 N ATOM 388 CZ ARG A 698 12.779 -8.157 -5.018 1.00 0.00 C ATOM 389 NH1 ARG A 698 11.676 -8.673 -5.542 1.00 0.00 N ATOM 390 NH2 ARG A 698 13.844 -8.926 -4.836 1.00 0.00 N ATOM 0 H ARG A 698 10.088 -3.441 -3.199 1.00 0.00 H new ATOM 0 HA ARG A 698 11.038 -5.911 -2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.650 -3.418 -2.715 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.199 -5.082 -2.716 1.00 0.00 H new ATOM 0 HG2 ARG A 698 11.225 -3.869 -4.687 1.00 0.00 H new ATOM 0 HG3 ARG A 698 12.915 -4.202 -5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 698 10.852 -6.306 -4.239 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.366 -5.970 -5.880 1.00 0.00 H new ATOM 0 HE ARG A 698 13.682 -6.508 -4.274 1.00 0.00 H new ATOM 0 HH11 ARG A 698 10.855 -8.085 -5.683 1.00 0.00 H new ATOM 0 HH12 ARG A 698 11.649 -9.658 -5.804 1.00 0.00 H new ATOM 0 HH21 ARG A 698 14.694 -8.533 -4.432 1.00 0.00 H new ATOM 0 HH22 ARG A 698 13.813 -9.911 -5.100 1.00 0.00 H new ATOM 404 N HIS A 699 11.054 -3.200 -0.264 1.00 0.00 N ATOM 405 CA HIS A 699 11.264 -2.688 1.086 1.00 0.00 C ATOM 406 C HIS A 699 10.493 -3.518 2.107 1.00 0.00 C ATOM 407 O HIS A 699 10.940 -3.696 3.240 1.00 0.00 O ATOM 408 CB HIS A 699 10.832 -1.224 1.171 1.00 0.00 C ATOM 409 CG HIS A 699 10.872 -0.667 2.561 1.00 0.00 C ATOM 410 ND1 HIS A 699 12.047 -0.353 3.212 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.874 -0.367 3.423 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.769 0.114 4.416 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.457 0.117 4.569 1.00 0.00 N ATOM 0 H HIS A 699 10.586 -2.549 -0.894 1.00 0.00 H new ATOM 0 HA HIS A 699 12.327 -2.759 1.314 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.479 -0.625 0.530 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.819 -1.129 0.780 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.816 -0.486 3.244 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.492 0.438 5.150 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.958 0.428 5.402 1.00 0.00 H new ATOM 421 N GLN A 700 9.333 -4.022 1.699 1.00 0.00 N ATOM 422 CA GLN A 700 8.499 -4.832 2.580 1.00 0.00 C ATOM 423 C GLN A 700 9.259 -6.060 3.070 1.00 0.00 C ATOM 424 O GLN A 700 8.921 -6.640 4.103 1.00 0.00 O ATOM 425 CB GLN A 700 7.223 -5.262 1.856 1.00 0.00 C ATOM 426 CG GLN A 700 6.339 -4.099 1.438 1.00 0.00 C ATOM 427 CD GLN A 700 4.899 -4.513 1.207 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.553 -5.690 1.320 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.049 -3.546 0.881 1.00 0.00 N ATOM 0 H GLN A 700 8.949 -3.884 0.764 1.00 0.00 H new ATOM 0 HA GLN A 700 8.230 -4.225 3.444 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.494 -5.838 0.971 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.653 -5.926 2.506 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.372 -3.328 2.208 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.736 -3.656 0.525 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.378 -2.584 0.798 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.067 -3.765 0.713 1.00 0.00 H new ATOM 438 N ARG A 701 10.286 -6.452 2.323 1.00 0.00 N ATOM 439 CA ARG A 701 11.092 -7.613 2.681 1.00 0.00 C ATOM 440 C ARG A 701 11.578 -7.513 4.124 1.00 0.00 C ATOM 441 O ARG A 701 11.466 -8.467 4.895 1.00 0.00 O ATOM 442 CB ARG A 701 12.289 -7.740 1.736 1.00 0.00 C ATOM 443 CG ARG A 701 11.912 -8.187 0.333 1.00 0.00 C ATOM 444 CD ARG A 701 11.609 -9.676 0.286 1.00 0.00 C ATOM 445 NE ARG A 701 12.746 -10.481 0.724 1.00 0.00 N ATOM 446 CZ ARG A 701 12.758 -11.809 0.702 1.00 0.00 C ATOM 447 NH1 ARG A 701 11.701 -12.478 0.263 1.00 0.00 N ATOM 448 NH2 ARG A 701 13.831 -12.471 1.117 1.00 0.00 N ATOM 0 H ARG A 701 10.580 -5.983 1.466 1.00 0.00 H new ATOM 0 HA ARG A 701 10.467 -8.501 2.587 1.00 0.00 H new ATOM 0 HB2 ARG A 701 12.798 -6.778 1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 701 12.999 -8.452 2.157 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.041 -7.626 -0.007 1.00 0.00 H new ATOM 0 HG3 ARG A 701 12.727 -7.958 -0.354 1.00 0.00 H new ATOM 0 HD2 ARG A 701 10.748 -9.891 0.919 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.336 -9.958 -0.731 1.00 0.00 H new ATOM 0 HE ARG A 701 13.576 -9.997 1.066 1.00 0.00 H new ATOM 0 HH11 ARG A 701 10.875 -11.973 -0.059 1.00 0.00 H new ATOM 0 HH12 ARG A 701 11.713 -13.498 0.247 1.00 0.00 H new ATOM 0 HH21 ARG A 701 14.647 -11.960 1.453 1.00 0.00 H new ATOM 0 HH22 ARG A 701 13.839 -13.491 1.100 1.00 0.00 H new ATOM 462 N VAL A 702 12.118 -6.353 4.483 1.00 0.00 N ATOM 463 CA VAL A 702 12.620 -6.128 5.833 1.00 0.00 C ATOM 464 C VAL A 702 11.571 -6.492 6.877 1.00 0.00 C ATOM 465 O VAL A 702 11.903 -6.904 7.989 1.00 0.00 O ATOM 466 CB VAL A 702 13.044 -4.661 6.037 1.00 0.00 C ATOM 467 CG1 VAL A 702 14.067 -4.250 4.989 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.830 -3.746 5.997 1.00 0.00 C ATOM 0 H VAL A 702 12.219 -5.554 3.857 1.00 0.00 H new ATOM 0 HA VAL A 702 13.491 -6.771 5.958 1.00 0.00 H new ATOM 0 HB VAL A 702 13.508 -4.568 7.019 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.355 -3.211 5.149 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.948 -4.887 5.071 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.633 -4.357 3.995 1.00 0.00 H new ATOM 0 HG21 VAL A 702 12.148 -2.714 6.143 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.335 -3.840 5.030 1.00 0.00 H new ATOM 0 HG23 VAL A 702 11.136 -4.027 6.789 1.00 0.00 H new ATOM 478 N HIS A 703 10.302 -6.338 6.512 1.00 0.00 N ATOM 479 CA HIS A 703 9.202 -6.652 7.418 1.00 0.00 C ATOM 480 C HIS A 703 8.603 -8.017 7.092 1.00 0.00 C ATOM 481 O HIS A 703 7.397 -8.142 6.876 1.00 0.00 O ATOM 482 CB HIS A 703 8.121 -5.574 7.334 1.00 0.00 C ATOM 483 CG HIS A 703 8.656 -4.179 7.444 1.00 0.00 C ATOM 484 ND1 HIS A 703 9.213 -3.676 8.601 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.719 -3.181 6.532 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.593 -2.427 8.396 1.00 0.00 C ATOM 487 NE2 HIS A 703 9.305 -2.103 7.149 1.00 0.00 N ATOM 0 H HIS A 703 10.010 -5.998 5.596 1.00 0.00 H new ATOM 0 HA HIS A 703 9.597 -6.681 8.434 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.590 -5.677 6.388 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.393 -5.739 8.128 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.373 -3.224 5.510 1.00 0.00 H new ATOM 0 HE1 HIS A 703 10.060 -1.781 9.125 1.00 0.00 H new ATOM 0 HE2 HIS A 703 9.488 -1.199 6.714 1.00 0.00 H new