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 132:sc= 0.752 USER MOD Set 1.2: A 686 CYS SG : rot -56:sc= 1.13 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.00899 K(o=0.53,f=-3.8!) USER MOD Set 1.4: A 703 HIS : no HD1:sc= -1.36 X(o=0.53,f=0.72) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -3.48! C(o=-3.5!,f=-4.8!) USER MOD Single : A 684 ASN : amide:sc= -0.297 K(o=-0.3,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 USER MOD Single : A 692 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.002 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= -0.0908 K(o=-0.091,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -1.878 4.442 1.382 1.00 0.00 N ATOM 117 CA PRO A 680 -2.445 3.188 0.875 1.00 0.00 C ATOM 118 C PRO A 680 -1.376 2.132 0.616 1.00 0.00 C ATOM 119 O PRO A 680 -1.538 0.968 0.982 1.00 0.00 O ATOM 120 CB PRO A 680 -3.112 3.606 -0.438 1.00 0.00 C ATOM 121 CG PRO A 680 -2.370 4.824 -0.869 1.00 0.00 C ATOM 122 CD PRO A 680 -1.964 5.531 0.395 1.00 0.00 C ATOM 0 HA PRO A 680 -3.129 2.731 1.590 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -3.044 2.816 -1.186 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.171 3.818 -0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.497 4.558 -1.465 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -2.997 5.464 -1.490 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.010 6.045 0.279 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.697 6.282 0.688 1.00 0.00 H new ATOM 130 N TYR A 681 -0.283 2.545 -0.015 1.00 0.00 N ATOM 131 CA TYR A 681 0.812 1.634 -0.324 1.00 0.00 C ATOM 132 C TYR A 681 2.025 1.921 0.555 1.00 0.00 C ATOM 133 O TYR A 681 2.828 1.031 0.834 1.00 0.00 O ATOM 134 CB TYR A 681 1.199 1.749 -1.800 1.00 0.00 C ATOM 135 CG TYR A 681 1.648 3.137 -2.201 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.965 3.541 -2.022 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.754 4.043 -2.758 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.379 4.808 -2.387 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.160 5.311 -3.126 1.00 0.00 C ATOM 140 CZ TYR A 681 2.473 5.689 -2.939 1.00 0.00 C ATOM 141 OH TYR A 681 2.880 6.952 -3.303 1.00 0.00 O ATOM 0 H TYR A 681 -0.132 3.506 -0.323 1.00 0.00 H new ATOM 0 HA TYR A 681 0.472 0.618 -0.122 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.000 1.041 -2.013 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.346 1.460 -2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.677 2.853 -1.590 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.275 3.751 -2.906 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.407 5.107 -2.241 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.452 6.003 -3.558 1.00 0.00 H new ATOM 0 HH TYR A 681 2.120 7.446 -3.677 1.00 0.00 H new ATOM 151 N GLN A 682 2.150 3.171 0.989 1.00 0.00 N ATOM 152 CA GLN A 682 3.265 3.577 1.837 1.00 0.00 C ATOM 153 C GLN A 682 3.395 2.654 3.045 1.00 0.00 C ATOM 154 O GLN A 682 2.419 2.397 3.750 1.00 0.00 O ATOM 155 CB GLN A 682 3.079 5.022 2.303 1.00 0.00 C ATOM 156 CG GLN A 682 4.120 5.474 3.314 1.00 0.00 C ATOM 157 CD GLN A 682 4.015 6.951 3.640 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.340 7.706 2.940 1.00 0.00 O ATOM 159 NE2 GLN A 682 4.683 7.371 4.708 1.00 0.00 N ATOM 0 H GLN A 682 1.494 3.920 0.768 1.00 0.00 H new ATOM 0 HA GLN A 682 4.180 3.507 1.249 1.00 0.00 H new ATOM 0 HB2 GLN A 682 3.116 5.682 1.436 1.00 0.00 H new ATOM 0 HB3 GLN A 682 2.087 5.128 2.743 1.00 0.00 H new ATOM 0 HG2 GLN A 682 4.006 4.895 4.230 1.00 0.00 H new ATOM 0 HG3 GLN A 682 5.116 5.262 2.924 1.00 0.00 H new ATOM 0 HE21 GLN A 682 5.230 6.710 5.260 1.00 0.00 H new ATOM 0 HE22 GLN A 682 4.649 8.354 4.977 1.00 0.00 H new ATOM 168 N CYS A 683 4.605 2.158 3.277 1.00 0.00 N ATOM 169 CA CYS A 683 4.863 1.263 4.398 1.00 0.00 C ATOM 170 C CYS A 683 4.353 1.866 5.704 1.00 0.00 C ATOM 171 O CYS A 683 4.693 2.996 6.052 1.00 0.00 O ATOM 172 CB CYS A 683 6.361 0.970 4.510 1.00 0.00 C ATOM 173 SG CYS A 683 6.780 -0.297 5.750 1.00 0.00 S ATOM 0 H CYS A 683 5.423 2.361 2.703 1.00 0.00 H new ATOM 0 HA CYS A 683 4.330 0.330 4.216 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.731 0.647 3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.883 1.894 4.759 1.00 0.00 H new ATOM 0 HG CYS A 683 7.600 -1.160 5.228 1.00 0.00 H new ATOM 178 N ASN A 684 3.536 1.102 6.422 1.00 0.00 N ATOM 179 CA ASN A 684 2.978 1.561 7.689 1.00 0.00 C ATOM 180 C ASN A 684 3.709 0.923 8.867 1.00 0.00 C ATOM 181 O ASN A 684 3.748 1.483 9.962 1.00 0.00 O ATOM 182 CB ASN A 684 1.485 1.232 7.762 1.00 0.00 C ATOM 183 CG ASN A 684 0.805 1.894 8.945 1.00 0.00 C ATOM 184 OD1 ASN A 684 1.095 1.577 10.099 1.00 0.00 O ATOM 185 ND2 ASN A 684 -0.106 2.818 8.663 1.00 0.00 N ATOM 0 H ASN A 684 3.246 0.163 6.148 1.00 0.00 H new ATOM 0 HA ASN A 684 3.108 2.642 7.745 1.00 0.00 H new ATOM 0 HB2 ASN A 684 0.999 1.553 6.841 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.357 0.152 7.830 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.597 3.297 9.418 1.00 0.00 H new ATOM 0 HD22 ASN A 684 -0.314 3.049 7.692 1.00 0.00 H new ATOM 192 N GLU A 685 4.286 -0.251 8.633 1.00 0.00 N ATOM 193 CA GLU A 685 5.015 -0.964 9.675 1.00 0.00 C ATOM 194 C GLU A 685 6.055 -0.059 10.329 1.00 0.00 C ATOM 195 O GLU A 685 6.174 -0.015 11.553 1.00 0.00 O ATOM 196 CB GLU A 685 5.696 -2.205 9.094 1.00 0.00 C ATOM 197 CG GLU A 685 4.756 -3.384 8.905 1.00 0.00 C ATOM 198 CD GLU A 685 4.140 -3.853 10.209 1.00 0.00 C ATOM 199 OE1 GLU A 685 4.870 -3.918 11.220 1.00 0.00 O ATOM 200 OE2 GLU A 685 2.928 -4.156 10.218 1.00 0.00 O ATOM 0 H GLU A 685 4.263 -0.728 7.732 1.00 0.00 H new ATOM 0 HA GLU A 685 4.299 -1.274 10.436 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.141 -1.948 8.133 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.511 -2.503 9.753 1.00 0.00 H new ATOM 0 HG2 GLU A 685 3.962 -3.104 8.212 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.302 -4.209 8.448 1.00 0.00 H new ATOM 207 N CYS A 686 6.807 0.661 9.503 1.00 0.00 N ATOM 208 CA CYS A 686 7.838 1.565 9.998 1.00 0.00 C ATOM 209 C CYS A 686 7.514 3.011 9.634 1.00 0.00 C ATOM 210 O CYS A 686 7.938 3.944 10.315 1.00 0.00 O ATOM 211 CB CYS A 686 9.203 1.177 9.426 1.00 0.00 C ATOM 212 SG CYS A 686 9.345 1.402 7.624 1.00 0.00 S ATOM 0 H CYS A 686 6.721 0.636 8.487 1.00 0.00 H new ATOM 0 HA CYS A 686 7.869 1.481 11.084 1.00 0.00 H new ATOM 0 HB2 CYS A 686 9.973 1.771 9.917 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.403 0.133 9.668 1.00 0.00 H new ATOM 0 HG CYS A 686 8.398 0.740 7.028 1.00 0.00 H new ATOM 217 N GLY A 687 6.758 3.189 8.555 1.00 0.00 N ATOM 218 CA GLY A 687 6.389 4.524 8.120 1.00 0.00 C ATOM 219 C GLY A 687 7.338 5.075 7.074 1.00 0.00 C ATOM 220 O GLY A 687 7.825 6.199 7.196 1.00 0.00 O ATOM 0 H GLY A 687 6.395 2.433 7.974 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.378 4.504 7.714 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.374 5.192 8.981 1.00 0.00 H new ATOM 224 N LYS A 688 7.603 4.281 6.041 1.00 0.00 N ATOM 225 CA LYS A 688 8.500 4.695 4.969 1.00 0.00 C ATOM 226 C LYS A 688 7.778 4.693 3.625 1.00 0.00 C ATOM 227 O LYS A 688 7.098 3.728 3.276 1.00 0.00 O ATOM 228 CB LYS A 688 9.716 3.768 4.908 1.00 0.00 C ATOM 229 CG LYS A 688 10.899 4.365 4.164 1.00 0.00 C ATOM 230 CD LYS A 688 12.218 3.819 4.686 1.00 0.00 C ATOM 231 CE LYS A 688 12.728 4.630 5.867 1.00 0.00 C ATOM 232 NZ LYS A 688 13.780 3.901 6.628 1.00 0.00 N ATOM 0 H LYS A 688 7.209 3.347 5.924 1.00 0.00 H new ATOM 0 HA LYS A 688 8.835 5.711 5.180 1.00 0.00 H new ATOM 0 HB2 LYS A 688 10.024 3.519 5.924 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.427 2.835 4.425 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.809 4.146 3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 688 10.886 5.450 4.269 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.089 2.779 4.986 1.00 0.00 H new ATOM 0 HD3 LYS A 688 12.960 3.831 3.887 1.00 0.00 H new ATOM 0 HE2 LYS A 688 13.130 5.578 5.510 1.00 0.00 H new ATOM 0 HE3 LYS A 688 11.897 4.866 6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 14.101 4.487 7.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 13.390 3.008 6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 14.584 3.698 6.001 1.00 0.00 H new ATOM 246 N ALA A 689 7.932 5.779 2.874 1.00 0.00 N ATOM 247 CA ALA A 689 7.298 5.900 1.567 1.00 0.00 C ATOM 248 C ALA A 689 8.333 5.852 0.448 1.00 0.00 C ATOM 249 O ALA A 689 9.527 6.035 0.685 1.00 0.00 O ATOM 250 CB ALA A 689 6.493 7.189 1.489 1.00 0.00 C ATOM 0 H ALA A 689 8.490 6.587 3.149 1.00 0.00 H new ATOM 0 HA ALA A 689 6.623 5.054 1.438 1.00 0.00 H new ATOM 0 HB1 ALA A 689 6.025 7.267 0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.722 7.184 2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 689 7.155 8.041 1.644 1.00 0.00 H new ATOM 256 N PHE A 690 7.868 5.603 -0.771 1.00 0.00 N ATOM 257 CA PHE A 690 8.754 5.528 -1.927 1.00 0.00 C ATOM 258 C PHE A 690 8.123 6.205 -3.141 1.00 0.00 C ATOM 259 O PHE A 690 6.915 6.440 -3.175 1.00 0.00 O ATOM 260 CB PHE A 690 9.079 4.069 -2.254 1.00 0.00 C ATOM 261 CG PHE A 690 9.935 3.399 -1.218 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.387 2.965 -0.022 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.289 3.204 -1.440 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.172 2.348 0.934 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.079 2.587 -0.488 1.00 0.00 C ATOM 266 CZ PHE A 690 11.520 2.160 0.700 1.00 0.00 C ATOM 0 H PHE A 690 6.882 5.450 -0.984 1.00 0.00 H new ATOM 0 HA PHE A 690 9.677 6.052 -1.680 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.148 3.513 -2.359 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.587 4.025 -3.217 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.333 3.110 0.166 1.00 0.00 H new ATOM 0 HD2 PHE A 690 11.732 3.538 -2.367 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.732 2.014 1.862 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.133 2.439 -0.673 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.136 1.679 1.445 1.00 0.00 H new ATOM 276 N SER A 691 8.949 6.516 -4.134 1.00 0.00 N ATOM 277 CA SER A 691 8.474 7.169 -5.348 1.00 0.00 C ATOM 278 C SER A 691 7.603 6.223 -6.169 1.00 0.00 C ATOM 279 O SER A 691 6.661 6.651 -6.834 1.00 0.00 O ATOM 280 CB SER A 691 9.657 7.651 -6.190 1.00 0.00 C ATOM 281 OG SER A 691 10.513 8.490 -5.433 1.00 0.00 O ATOM 0 H SER A 691 9.951 6.326 -4.122 1.00 0.00 H new ATOM 0 HA SER A 691 7.871 8.029 -5.056 1.00 0.00 H new ATOM 0 HB2 SER A 691 10.218 6.793 -6.560 1.00 0.00 H new ATOM 0 HB3 SER A 691 9.290 8.192 -7.062 1.00 0.00 H new ATOM 0 HG SER A 691 11.262 8.783 -5.993 1.00 0.00 H new ATOM 287 N GLN A 692 7.927 4.935 -6.116 1.00 0.00 N ATOM 288 CA GLN A 692 7.175 3.928 -6.855 1.00 0.00 C ATOM 289 C GLN A 692 6.919 2.697 -5.991 1.00 0.00 C ATOM 290 O GLN A 692 7.610 2.467 -4.998 1.00 0.00 O ATOM 291 CB GLN A 692 7.929 3.527 -8.124 1.00 0.00 C ATOM 292 CG GLN A 692 9.256 2.838 -7.851 1.00 0.00 C ATOM 293 CD GLN A 692 10.230 2.969 -9.005 1.00 0.00 C ATOM 294 OE1 GLN A 692 11.348 3.457 -8.836 1.00 0.00 O ATOM 295 NE2 GLN A 692 9.810 2.534 -10.187 1.00 0.00 N ATOM 0 H GLN A 692 8.705 4.565 -5.570 1.00 0.00 H new ATOM 0 HA GLN A 692 6.214 4.360 -7.133 1.00 0.00 H new ATOM 0 HB2 GLN A 692 7.299 2.863 -8.716 1.00 0.00 H new ATOM 0 HB3 GLN A 692 8.109 4.417 -8.727 1.00 0.00 H new ATOM 0 HG2 GLN A 692 9.704 3.263 -6.953 1.00 0.00 H new ATOM 0 HG3 GLN A 692 9.078 1.782 -7.649 1.00 0.00 H new ATOM 0 HE21 GLN A 692 8.875 2.137 -10.281 1.00 0.00 H new ATOM 0 HE22 GLN A 692 10.422 2.597 -11.001 1.00 0.00 H new ATOM 304 N THR A 693 5.921 1.908 -6.375 1.00 0.00 N ATOM 305 CA THR A 693 5.572 0.701 -5.635 1.00 0.00 C ATOM 306 C THR A 693 6.580 -0.413 -5.894 1.00 0.00 C ATOM 307 O THR A 693 6.770 -1.297 -5.059 1.00 0.00 O ATOM 308 CB THR A 693 4.164 0.200 -6.009 1.00 0.00 C ATOM 309 OG1 THR A 693 4.024 0.148 -7.433 1.00 0.00 O ATOM 310 CG2 THR A 693 3.094 1.108 -5.422 1.00 0.00 C ATOM 0 H THR A 693 5.340 2.083 -7.195 1.00 0.00 H new ATOM 0 HA THR A 693 5.587 0.963 -4.577 1.00 0.00 H new ATOM 0 HB THR A 693 4.037 -0.801 -5.596 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.127 -0.173 -7.662 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.108 0.735 -5.699 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.185 1.122 -4.336 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.222 2.119 -5.810 1.00 0.00 H new ATOM 318 N SER A 694 7.225 -0.363 -7.055 1.00 0.00 N ATOM 319 CA SER A 694 8.212 -1.370 -7.425 1.00 0.00 C ATOM 320 C SER A 694 9.261 -1.532 -6.328 1.00 0.00 C ATOM 321 O SER A 694 9.445 -2.621 -5.784 1.00 0.00 O ATOM 322 CB SER A 694 8.891 -0.990 -8.743 1.00 0.00 C ATOM 323 OG SER A 694 10.150 -1.629 -8.871 1.00 0.00 O ATOM 0 H SER A 694 7.082 0.364 -7.756 1.00 0.00 H new ATOM 0 HA SER A 694 7.694 -2.321 -7.552 1.00 0.00 H new ATOM 0 HB2 SER A 694 8.251 -1.270 -9.580 1.00 0.00 H new ATOM 0 HB3 SER A 694 9.022 0.091 -8.790 1.00 0.00 H new ATOM 0 HG SER A 694 10.563 -1.371 -9.722 1.00 0.00 H new ATOM 329 N LYS A 695 9.946 -0.440 -6.008 1.00 0.00 N ATOM 330 CA LYS A 695 10.975 -0.457 -4.975 1.00 0.00 C ATOM 331 C LYS A 695 10.368 -0.748 -3.607 1.00 0.00 C ATOM 332 O LYS A 695 10.938 -1.494 -2.809 1.00 0.00 O ATOM 333 CB LYS A 695 11.716 0.881 -4.943 1.00 0.00 C ATOM 334 CG LYS A 695 12.432 1.213 -6.241 1.00 0.00 C ATOM 335 CD LYS A 695 13.196 2.522 -6.138 1.00 0.00 C ATOM 336 CE LYS A 695 14.494 2.350 -5.365 1.00 0.00 C ATOM 337 NZ LYS A 695 14.972 3.638 -4.790 1.00 0.00 N ATOM 0 H LYS A 695 9.807 0.469 -6.449 1.00 0.00 H new ATOM 0 HA LYS A 695 11.682 -1.251 -5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.004 1.675 -4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.443 0.864 -4.131 1.00 0.00 H new ATOM 0 HG2 LYS A 695 13.121 0.407 -6.493 1.00 0.00 H new ATOM 0 HG3 LYS A 695 11.706 1.277 -7.052 1.00 0.00 H new ATOM 0 HD2 LYS A 695 13.414 2.897 -7.138 1.00 0.00 H new ATOM 0 HD3 LYS A 695 12.574 3.270 -5.645 1.00 0.00 H new ATOM 0 HE2 LYS A 695 14.346 1.627 -4.563 1.00 0.00 H new ATOM 0 HE3 LYS A 695 15.259 1.941 -6.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 15.859 3.478 -4.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 15.138 4.320 -5.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 14.254 4.016 -4.140 1.00 0.00 H new ATOM 351 N LEU A 696 9.209 -0.155 -3.340 1.00 0.00 N ATOM 352 CA LEU A 696 8.524 -0.352 -2.068 1.00 0.00 C ATOM 353 C LEU A 696 8.365 -1.837 -1.759 1.00 0.00 C ATOM 354 O LEU A 696 8.586 -2.274 -0.630 1.00 0.00 O ATOM 355 CB LEU A 696 7.153 0.325 -2.095 1.00 0.00 C ATOM 356 CG LEU A 696 6.201 -0.041 -0.955 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.739 0.466 0.374 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.812 0.522 -1.219 1.00 0.00 C ATOM 0 H LEU A 696 8.724 0.466 -3.988 1.00 0.00 H new ATOM 0 HA LEU A 696 9.130 0.100 -1.283 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.303 1.405 -2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.668 0.080 -3.040 1.00 0.00 H new ATOM 0 HG LEU A 696 6.128 -1.127 -0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 696 6.048 0.196 1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.712 0.015 0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.843 1.550 0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.148 0.252 -0.398 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.868 1.608 -1.298 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.423 0.110 -2.150 1.00 0.00 H new ATOM 370 N ALA A 697 7.981 -2.608 -2.771 1.00 0.00 N ATOM 371 CA ALA A 697 7.796 -4.045 -2.609 1.00 0.00 C ATOM 372 C ALA A 697 9.055 -4.701 -2.051 1.00 0.00 C ATOM 373 O ALA A 697 8.979 -5.677 -1.305 1.00 0.00 O ATOM 374 CB ALA A 697 7.412 -4.681 -3.936 1.00 0.00 C ATOM 0 H ALA A 697 7.792 -2.262 -3.712 1.00 0.00 H new ATOM 0 HA ALA A 697 6.988 -4.204 -1.895 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.277 -5.754 -3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.481 -4.241 -4.295 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.202 -4.504 -4.666 1.00 0.00 H new ATOM 380 N ARG A 698 10.211 -4.159 -2.417 1.00 0.00 N ATOM 381 CA ARG A 698 11.487 -4.693 -1.955 1.00 0.00 C ATOM 382 C ARG A 698 11.752 -4.289 -0.507 1.00 0.00 C ATOM 383 O ARG A 698 12.450 -4.990 0.226 1.00 0.00 O ATOM 384 CB ARG A 698 12.625 -4.200 -2.850 1.00 0.00 C ATOM 385 CG ARG A 698 12.334 -4.334 -4.335 1.00 0.00 C ATOM 386 CD ARG A 698 12.187 -5.791 -4.745 1.00 0.00 C ATOM 387 NE ARG A 698 10.829 -6.285 -4.534 1.00 0.00 N ATOM 388 CZ ARG A 698 10.353 -7.390 -5.097 1.00 0.00 C ATOM 389 NH1 ARG A 698 11.121 -8.112 -5.900 1.00 0.00 N ATOM 390 NH2 ARG A 698 9.106 -7.774 -4.856 1.00 0.00 N ATOM 0 H ARG A 698 10.291 -3.350 -3.033 1.00 0.00 H new ATOM 0 HA ARG A 698 11.438 -5.781 -2.008 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.828 -3.154 -2.621 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.530 -4.760 -2.614 1.00 0.00 H new ATOM 0 HG2 ARG A 698 11.420 -3.793 -4.578 1.00 0.00 H new ATOM 0 HG3 ARG A 698 13.139 -3.873 -4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 698 12.453 -5.900 -5.796 1.00 0.00 H new ATOM 0 HD3 ARG A 698 12.887 -6.401 -4.174 1.00 0.00 H new ATOM 0 HE ARG A 698 10.212 -5.752 -3.921 1.00 0.00 H new ATOM 0 HH11 ARG A 698 12.080 -7.820 -6.087 1.00 0.00 H new ATOM 0 HH12 ARG A 698 10.753 -8.960 -6.331 1.00 0.00 H new ATOM 0 HH21 ARG A 698 8.512 -7.221 -4.238 1.00 0.00 H new ATOM 0 HH22 ARG A 698 8.741 -8.623 -5.289 1.00 0.00 H new ATOM 404 N HIS A 699 11.190 -3.154 -0.102 1.00 0.00 N ATOM 405 CA HIS A 699 11.366 -2.657 1.258 1.00 0.00 C ATOM 406 C HIS A 699 10.614 -3.531 2.257 1.00 0.00 C ATOM 407 O HIS A 699 11.052 -3.708 3.393 1.00 0.00 O ATOM 408 CB HIS A 699 10.882 -1.211 1.361 1.00 0.00 C ATOM 409 CG HIS A 699 10.860 -0.685 2.764 1.00 0.00 C ATOM 410 ND1 HIS A 699 11.968 -0.146 3.382 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.856 -0.617 3.668 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.646 0.230 4.607 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.370 -0.045 4.805 1.00 0.00 N ATOM 0 H HIS A 699 10.609 -2.562 -0.696 1.00 0.00 H new ATOM 0 HA HIS A 699 12.429 -2.694 1.498 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.528 -0.576 0.754 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.879 -1.141 0.940 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.839 -0.951 3.522 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.313 0.685 5.324 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.850 0.138 5.664 1.00 0.00 H new ATOM 421 N GLN A 700 9.480 -4.073 1.825 1.00 0.00 N ATOM 422 CA GLN A 700 8.666 -4.927 2.684 1.00 0.00 C ATOM 423 C GLN A 700 9.466 -6.132 3.167 1.00 0.00 C ATOM 424 O GLN A 700 9.137 -6.739 4.186 1.00 0.00 O ATOM 425 CB GLN A 700 7.417 -5.395 1.936 1.00 0.00 C ATOM 426 CG GLN A 700 6.414 -4.283 1.671 1.00 0.00 C ATOM 427 CD GLN A 700 5.022 -4.810 1.384 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.635 -5.873 1.869 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.259 -4.066 0.591 1.00 0.00 N ATOM 0 H GLN A 700 9.104 -3.937 0.887 1.00 0.00 H new ATOM 0 HA GLN A 700 8.363 -4.343 3.553 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.717 -5.837 0.986 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.931 -6.181 2.514 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.376 -3.619 2.535 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.754 -3.686 0.825 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.620 -3.191 0.210 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.312 -4.370 0.363 1.00 0.00 H new ATOM 438 N ARG A 701 10.517 -6.474 2.428 1.00 0.00 N ATOM 439 CA ARG A 701 11.362 -7.608 2.781 1.00 0.00 C ATOM 440 C ARG A 701 11.825 -7.511 4.232 1.00 0.00 C ATOM 441 O ARG A 701 11.741 -8.479 4.987 1.00 0.00 O ATOM 442 CB ARG A 701 12.575 -7.676 1.851 1.00 0.00 C ATOM 443 CG ARG A 701 12.228 -8.078 0.427 1.00 0.00 C ATOM 444 CD ARG A 701 12.092 -9.587 0.291 1.00 0.00 C ATOM 445 NE ARG A 701 11.648 -9.978 -1.044 1.00 0.00 N ATOM 446 CZ ARG A 701 10.384 -9.916 -1.446 1.00 0.00 C ATOM 447 NH1 ARG A 701 9.443 -9.479 -0.620 1.00 0.00 N ATOM 448 NH2 ARG A 701 10.058 -10.290 -2.676 1.00 0.00 N ATOM 0 H ARG A 701 10.803 -5.982 1.582 1.00 0.00 H new ATOM 0 HA ARG A 701 10.773 -8.518 2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 701 13.066 -6.703 1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.293 -8.389 2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.295 -7.599 0.130 1.00 0.00 H new ATOM 0 HG3 ARG A 701 13.001 -7.719 -0.252 1.00 0.00 H new ATOM 0 HD2 ARG A 701 13.051 -10.058 0.507 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.382 -9.955 1.032 1.00 0.00 H new ATOM 0 HE ARG A 701 12.347 -10.318 -1.704 1.00 0.00 H new ATOM 0 HH11 ARG A 701 9.690 -9.190 0.326 1.00 0.00 H new ATOM 0 HH12 ARG A 701 8.473 -9.432 -0.931 1.00 0.00 H new ATOM 0 HH21 ARG A 701 10.779 -10.626 -3.315 1.00 0.00 H new ATOM 0 HH22 ARG A 701 9.087 -10.242 -2.983 1.00 0.00 H new ATOM 462 N VAL A 702 12.313 -6.335 4.614 1.00 0.00 N ATOM 463 CA VAL A 702 12.789 -6.111 5.974 1.00 0.00 C ATOM 464 C VAL A 702 11.742 -6.532 6.999 1.00 0.00 C ATOM 465 O VAL A 702 12.076 -6.948 8.109 1.00 0.00 O ATOM 466 CB VAL A 702 13.151 -4.632 6.205 1.00 0.00 C ATOM 467 CG1 VAL A 702 14.170 -4.164 5.176 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.902 -3.764 6.163 1.00 0.00 C ATOM 0 H VAL A 702 12.389 -5.523 4.001 1.00 0.00 H new ATOM 0 HA VAL A 702 13.683 -6.721 6.101 1.00 0.00 H new ATOM 0 HB VAL A 702 13.599 -4.537 7.194 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.413 -3.117 5.355 1.00 0.00 H new ATOM 0 HG12 VAL A 702 15.075 -4.766 5.260 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.753 -4.273 4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 702 12.177 -2.722 6.328 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.423 -3.863 5.189 1.00 0.00 H new ATOM 0 HG23 VAL A 702 11.210 -4.084 6.942 1.00 0.00 H new ATOM 478 N HIS A 703 10.472 -6.422 6.620 1.00 0.00 N ATOM 479 CA HIS A 703 9.375 -6.793 7.506 1.00 0.00 C ATOM 480 C HIS A 703 8.957 -8.242 7.276 1.00 0.00 C ATOM 481 O HIS A 703 9.207 -9.111 8.112 1.00 0.00 O ATOM 482 CB HIS A 703 8.180 -5.864 7.288 1.00 0.00 C ATOM 483 CG HIS A 703 8.506 -4.414 7.469 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.668 -3.828 8.707 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.703 -3.430 6.561 1.00 0.00 C ATOM 486 CE1 HIS A 703 8.949 -2.547 8.552 1.00 0.00 C ATOM 487 NE2 HIS A 703 8.977 -2.280 7.259 1.00 0.00 N ATOM 0 H HIS A 703 10.178 -6.079 5.706 1.00 0.00 H new ATOM 0 HA HIS A 703 9.721 -6.693 8.535 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.791 -6.017 6.282 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.386 -6.139 7.982 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.654 -3.531 5.487 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.126 -1.838 9.347 1.00 0.00 H new ATOM 0 HE2 HIS A 703 9.171 -1.368 6.846 1.00 0.00 H new