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 691 SER OG : rot 105:sc= 0.19 USER MOD Set 1.2: A 692 GLN : amide:sc= 0.0909 K(o=0.28,f=-1.3!) USER MOD Set 2.1: A 683 CYS SG : rot 159:sc= 0.657 USER MOD Set 2.2: A 686 CYS SG : rot -49:sc= 1.06 USER MOD Set 2.3: A 699 HIS : no HD1:sc= 0.42 K(o=0.036,f=-3.5) USER MOD Set 2.4: A 703 HIS : no HE2:sc= -2.1 K(o=0.036,f=-0.99) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -4.43! C(o=-4.4!,f=-6.1!) USER MOD Single : A 684 ASN : amide:sc= -0.388 K(o=-0.39,f=-1.2) USER MOD Single : A 688 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0 USER MOD Single : A 694 SER OG : rot 180:sc= 0.00769 USER MOD Single : A 695 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 700 GLN : amide:sc= -0.109 K(o=-0.11,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -1.974 4.362 1.336 1.00 0.00 N ATOM 117 CA PRO A 680 -2.505 3.104 0.802 1.00 0.00 C ATOM 118 C PRO A 680 -1.411 2.070 0.556 1.00 0.00 C ATOM 119 O PRO A 680 -1.541 0.910 0.948 1.00 0.00 O ATOM 120 CB PRO A 680 -3.150 3.525 -0.521 1.00 0.00 C ATOM 121 CG PRO A 680 -2.422 4.761 -0.921 1.00 0.00 C ATOM 122 CD PRO A 680 -2.058 5.460 0.359 1.00 0.00 C ATOM 0 HA PRO A 680 -3.196 2.626 1.496 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -3.050 2.745 -1.276 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.216 3.716 -0.399 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.531 4.519 -1.500 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -3.047 5.396 -1.548 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -1.111 5.992 0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.811 6.194 0.644 1.00 0.00 H new ATOM 130 N TYR A 681 -0.335 2.499 -0.094 1.00 0.00 N ATOM 131 CA TYR A 681 0.781 1.609 -0.393 1.00 0.00 C ATOM 132 C TYR A 681 1.976 1.913 0.505 1.00 0.00 C ATOM 133 O TYR A 681 2.803 1.041 0.771 1.00 0.00 O ATOM 134 CB TYR A 681 1.186 1.742 -1.863 1.00 0.00 C ATOM 135 CG TYR A 681 1.600 3.143 -2.252 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.890 3.599 -2.012 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.701 4.010 -2.862 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.272 4.879 -2.366 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.075 5.290 -3.220 1.00 0.00 C ATOM 140 CZ TYR A 681 2.362 5.720 -2.970 1.00 0.00 C ATOM 141 OH TYR A 681 2.739 6.995 -3.325 1.00 0.00 O ATOM 0 H TYR A 681 -0.212 3.456 -0.424 1.00 0.00 H new ATOM 0 HA TYR A 681 0.458 0.585 -0.203 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.010 1.059 -2.067 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.351 1.431 -2.491 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.606 2.942 -1.541 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.307 3.677 -3.059 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.278 5.219 -2.170 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.364 5.951 -3.693 1.00 0.00 H new ATOM 0 HH TYR A 681 1.981 7.457 -3.740 1.00 0.00 H new ATOM 151 N GLN A 682 2.059 3.156 0.967 1.00 0.00 N ATOM 152 CA GLN A 682 3.153 3.576 1.836 1.00 0.00 C ATOM 153 C GLN A 682 3.299 2.631 3.024 1.00 0.00 C ATOM 154 O GLN A 682 2.323 2.325 3.710 1.00 0.00 O ATOM 155 CB GLN A 682 2.920 5.004 2.331 1.00 0.00 C ATOM 156 CG GLN A 682 3.917 5.453 3.387 1.00 0.00 C ATOM 157 CD GLN A 682 3.924 6.956 3.582 1.00 0.00 C ATOM 158 OE1 GLN A 682 3.262 7.692 2.850 1.00 0.00 O ATOM 159 NE2 GLN A 682 4.675 7.421 4.574 1.00 0.00 N ATOM 0 H GLN A 682 1.383 3.890 0.755 1.00 0.00 H new ATOM 0 HA GLN A 682 4.075 3.546 1.256 1.00 0.00 H new ATOM 0 HB2 GLN A 682 2.970 5.686 1.482 1.00 0.00 H new ATOM 0 HB3 GLN A 682 1.912 5.078 2.740 1.00 0.00 H new ATOM 0 HG2 GLN A 682 3.680 4.969 4.334 1.00 0.00 H new ATOM 0 HG3 GLN A 682 4.916 5.123 3.102 1.00 0.00 H new ATOM 0 HE21 GLN A 682 5.208 6.775 5.156 1.00 0.00 H new ATOM 0 HE22 GLN A 682 4.719 8.424 4.753 1.00 0.00 H new ATOM 168 N CYS A 683 4.522 2.171 3.261 1.00 0.00 N ATOM 169 CA CYS A 683 4.796 1.260 4.366 1.00 0.00 C ATOM 170 C CYS A 683 4.250 1.815 5.678 1.00 0.00 C ATOM 171 O CYS A 683 4.417 2.996 5.981 1.00 0.00 O ATOM 172 CB CYS A 683 6.301 1.014 4.490 1.00 0.00 C ATOM 173 SG CYS A 683 6.758 -0.146 5.819 1.00 0.00 S ATOM 0 H CYS A 683 5.340 2.414 2.702 1.00 0.00 H new ATOM 0 HA CYS A 683 4.296 0.314 4.157 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.675 0.628 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.801 1.967 4.666 1.00 0.00 H new ATOM 0 HG CYS A 683 7.936 -0.640 5.578 1.00 0.00 H new ATOM 178 N ASN A 684 3.598 0.955 6.452 1.00 0.00 N ATOM 179 CA ASN A 684 3.026 1.359 7.732 1.00 0.00 C ATOM 180 C ASN A 684 3.821 0.770 8.893 1.00 0.00 C ATOM 181 O ASN A 684 3.843 1.329 9.989 1.00 0.00 O ATOM 182 CB ASN A 684 1.564 0.917 7.824 1.00 0.00 C ATOM 183 CG ASN A 684 0.841 1.033 6.496 1.00 0.00 C ATOM 184 OD1 ASN A 684 0.863 2.083 5.853 1.00 0.00 O ATOM 185 ND2 ASN A 684 0.194 -0.049 6.078 1.00 0.00 N ATOM 0 H ASN A 684 3.452 -0.027 6.216 1.00 0.00 H new ATOM 0 HA ASN A 684 3.074 2.446 7.796 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.520 -0.116 8.169 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.050 1.524 8.569 1.00 0.00 H new ATOM 0 HD21 ASN A 684 -0.311 -0.031 5.192 1.00 0.00 H new ATOM 0 HD22 ASN A 684 0.202 -0.898 6.643 1.00 0.00 H new ATOM 192 N GLU A 685 4.474 -0.361 8.643 1.00 0.00 N ATOM 193 CA GLU A 685 5.269 -1.026 9.668 1.00 0.00 C ATOM 194 C GLU A 685 6.259 -0.053 10.305 1.00 0.00 C ATOM 195 O GLU A 685 6.276 0.124 11.523 1.00 0.00 O ATOM 196 CB GLU A 685 6.021 -2.216 9.070 1.00 0.00 C ATOM 197 CG GLU A 685 5.110 -3.332 8.587 1.00 0.00 C ATOM 198 CD GLU A 685 4.765 -4.319 9.685 1.00 0.00 C ATOM 199 OE1 GLU A 685 4.456 -3.874 10.809 1.00 0.00 O ATOM 200 OE2 GLU A 685 4.803 -5.539 9.418 1.00 0.00 O ATOM 0 H GLU A 685 4.468 -0.835 7.740 1.00 0.00 H new ATOM 0 HA GLU A 685 4.590 -1.386 10.441 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.629 -1.868 8.235 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.705 -2.616 9.818 1.00 0.00 H new ATOM 0 HG2 GLU A 685 4.191 -2.900 8.190 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.594 -3.862 7.766 1.00 0.00 H new ATOM 207 N CYS A 686 7.081 0.574 9.471 1.00 0.00 N ATOM 208 CA CYS A 686 8.075 1.528 9.950 1.00 0.00 C ATOM 209 C CYS A 686 7.666 2.957 9.607 1.00 0.00 C ATOM 210 O CYS A 686 8.041 3.904 10.297 1.00 0.00 O ATOM 211 CB CYS A 686 9.444 1.217 9.343 1.00 0.00 C ATOM 212 SG CYS A 686 9.541 1.494 7.545 1.00 0.00 S ATOM 0 H CYS A 686 7.079 0.439 8.460 1.00 0.00 H new ATOM 0 HA CYS A 686 8.137 1.437 11.034 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.196 1.833 9.836 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.695 0.177 9.554 1.00 0.00 H new ATOM 0 HG CYS A 686 8.532 0.918 6.962 1.00 0.00 H new ATOM 217 N GLY A 687 6.895 3.105 8.534 1.00 0.00 N ATOM 218 CA GLY A 687 6.447 4.422 8.117 1.00 0.00 C ATOM 219 C GLY A 687 7.421 5.091 7.168 1.00 0.00 C ATOM 220 O GLY A 687 8.051 6.090 7.514 1.00 0.00 O ATOM 0 H GLY A 687 6.572 2.337 7.946 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.474 4.335 7.633 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.311 5.051 8.996 1.00 0.00 H new ATOM 224 N LYS A 688 7.546 4.539 5.965 1.00 0.00 N ATOM 225 CA LYS A 688 8.450 5.088 4.962 1.00 0.00 C ATOM 226 C LYS A 688 7.853 4.961 3.564 1.00 0.00 C ATOM 227 O LYS A 688 7.499 3.866 3.127 1.00 0.00 O ATOM 228 CB LYS A 688 9.802 4.372 5.017 1.00 0.00 C ATOM 229 CG LYS A 688 10.944 5.184 4.431 1.00 0.00 C ATOM 230 CD LYS A 688 12.239 4.389 4.408 1.00 0.00 C ATOM 231 CE LYS A 688 13.447 5.295 4.227 1.00 0.00 C ATOM 232 NZ LYS A 688 13.732 5.558 2.789 1.00 0.00 N ATOM 0 H LYS A 688 7.032 3.712 5.662 1.00 0.00 H new ATOM 0 HA LYS A 688 8.596 6.146 5.181 1.00 0.00 H new ATOM 0 HB2 LYS A 688 10.034 4.130 6.054 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.726 3.427 4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.689 5.494 3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 688 11.084 6.092 5.017 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.339 3.829 5.337 1.00 0.00 H new ATOM 0 HD3 LYS A 688 12.205 3.660 3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 688 13.273 6.240 4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 688 14.319 4.835 4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 14.562 6.179 2.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 13.923 4.659 2.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 12.910 6.020 2.351 1.00 0.00 H new ATOM 246 N ALA A 689 7.745 6.087 2.867 1.00 0.00 N ATOM 247 CA ALA A 689 7.194 6.101 1.517 1.00 0.00 C ATOM 248 C ALA A 689 8.301 6.193 0.473 1.00 0.00 C ATOM 249 O ALA A 689 9.374 6.736 0.738 1.00 0.00 O ATOM 250 CB ALA A 689 6.217 7.257 1.358 1.00 0.00 C ATOM 0 H ALA A 689 8.032 7.002 3.215 1.00 0.00 H new ATOM 0 HA ALA A 689 6.660 5.164 1.359 1.00 0.00 H new ATOM 0 HB1 ALA A 689 5.813 7.256 0.346 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.402 7.146 2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 689 6.735 8.199 1.541 1.00 0.00 H new ATOM 256 N PHE A 690 8.035 5.659 -0.714 1.00 0.00 N ATOM 257 CA PHE A 690 9.010 5.679 -1.798 1.00 0.00 C ATOM 258 C PHE A 690 8.421 6.330 -3.047 1.00 0.00 C ATOM 259 O PHE A 690 7.251 6.713 -3.068 1.00 0.00 O ATOM 260 CB PHE A 690 9.475 4.258 -2.121 1.00 0.00 C ATOM 261 CG PHE A 690 10.273 3.624 -1.018 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.653 3.194 0.144 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.643 3.457 -1.144 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.386 2.610 1.161 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.380 2.873 -0.131 1.00 0.00 C ATOM 266 CZ PHE A 690 11.751 2.449 1.023 1.00 0.00 C ATOM 0 H PHE A 690 7.152 5.207 -0.950 1.00 0.00 H new ATOM 0 HA PHE A 690 9.867 6.268 -1.472 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.604 3.638 -2.331 1.00 0.00 H new ATOM 0 HB3 PHE A 690 10.078 4.279 -3.029 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.586 3.316 0.257 1.00 0.00 H new ATOM 0 HD2 PHE A 690 12.140 3.787 -2.044 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.891 2.280 2.063 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.447 2.748 -0.242 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.325 1.993 1.816 1.00 0.00 H new ATOM 276 N SER A 691 9.241 6.452 -4.085 1.00 0.00 N ATOM 277 CA SER A 691 8.805 7.061 -5.337 1.00 0.00 C ATOM 278 C SER A 691 7.756 6.192 -6.026 1.00 0.00 C ATOM 279 O SER A 691 6.668 6.662 -6.357 1.00 0.00 O ATOM 280 CB SER A 691 9.999 7.274 -6.269 1.00 0.00 C ATOM 281 OG SER A 691 10.816 6.117 -6.323 1.00 0.00 O ATOM 0 H SER A 691 10.211 6.137 -4.085 1.00 0.00 H new ATOM 0 HA SER A 691 8.358 8.028 -5.106 1.00 0.00 H new ATOM 0 HB2 SER A 691 9.644 7.519 -7.270 1.00 0.00 H new ATOM 0 HB3 SER A 691 10.588 8.123 -5.923 1.00 0.00 H new ATOM 0 HG SER A 691 10.669 5.652 -7.173 1.00 0.00 H new ATOM 287 N GLN A 692 8.093 4.924 -6.237 1.00 0.00 N ATOM 288 CA GLN A 692 7.181 3.990 -6.888 1.00 0.00 C ATOM 289 C GLN A 692 6.967 2.750 -6.026 1.00 0.00 C ATOM 290 O GLN A 692 7.750 2.467 -5.120 1.00 0.00 O ATOM 291 CB GLN A 692 7.725 3.585 -8.259 1.00 0.00 C ATOM 292 CG GLN A 692 7.517 4.642 -9.332 1.00 0.00 C ATOM 293 CD GLN A 692 8.651 5.646 -9.391 1.00 0.00 C ATOM 294 OE1 GLN A 692 9.807 5.310 -9.131 1.00 0.00 O ATOM 295 NE2 GLN A 692 8.326 6.887 -9.734 1.00 0.00 N ATOM 0 H GLN A 692 8.990 4.520 -5.967 1.00 0.00 H new ATOM 0 HA GLN A 692 6.221 4.490 -7.019 1.00 0.00 H new ATOM 0 HB2 GLN A 692 8.791 3.374 -8.170 1.00 0.00 H new ATOM 0 HB3 GLN A 692 7.242 2.660 -8.574 1.00 0.00 H new ATOM 0 HG2 GLN A 692 7.418 4.155 -10.302 1.00 0.00 H new ATOM 0 HG3 GLN A 692 6.581 5.168 -9.142 1.00 0.00 H new ATOM 0 HE21 GLN A 692 7.355 7.121 -9.941 1.00 0.00 H new ATOM 0 HE22 GLN A 692 9.047 7.606 -9.790 1.00 0.00 H new ATOM 304 N THR A 693 5.898 2.013 -6.315 1.00 0.00 N ATOM 305 CA THR A 693 5.579 0.804 -5.566 1.00 0.00 C ATOM 306 C THR A 693 6.586 -0.304 -5.855 1.00 0.00 C ATOM 307 O THR A 693 6.793 -1.197 -5.035 1.00 0.00 O ATOM 308 CB THR A 693 4.164 0.295 -5.897 1.00 0.00 C ATOM 309 OG1 THR A 693 4.030 0.104 -7.310 1.00 0.00 O ATOM 310 CG2 THR A 693 3.108 1.277 -5.411 1.00 0.00 C ATOM 0 H THR A 693 5.239 2.233 -7.062 1.00 0.00 H new ATOM 0 HA THR A 693 5.625 1.066 -4.509 1.00 0.00 H new ATOM 0 HB THR A 693 4.016 -0.656 -5.386 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.128 -0.221 -7.512 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.117 0.896 -5.656 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.193 1.398 -4.331 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.257 2.241 -5.897 1.00 0.00 H new ATOM 318 N SER A 694 7.210 -0.238 -7.027 1.00 0.00 N ATOM 319 CA SER A 694 8.193 -1.239 -7.426 1.00 0.00 C ATOM 320 C SER A 694 9.257 -1.415 -6.347 1.00 0.00 C ATOM 321 O SER A 694 9.445 -2.511 -5.817 1.00 0.00 O ATOM 322 CB SER A 694 8.853 -0.837 -8.747 1.00 0.00 C ATOM 323 OG SER A 694 9.116 0.555 -8.784 1.00 0.00 O ATOM 0 H SER A 694 7.053 0.497 -7.716 1.00 0.00 H new ATOM 0 HA SER A 694 7.675 -2.189 -7.560 1.00 0.00 H new ATOM 0 HB2 SER A 694 9.784 -1.389 -8.875 1.00 0.00 H new ATOM 0 HB3 SER A 694 8.204 -1.110 -9.579 1.00 0.00 H new ATOM 0 HG SER A 694 9.539 0.785 -9.637 1.00 0.00 H new ATOM 329 N LYS A 695 9.951 -0.329 -6.026 1.00 0.00 N ATOM 330 CA LYS A 695 10.996 -0.361 -5.009 1.00 0.00 C ATOM 331 C LYS A 695 10.405 -0.637 -3.630 1.00 0.00 C ATOM 332 O LYS A 695 11.052 -1.245 -2.776 1.00 0.00 O ATOM 333 CB LYS A 695 11.760 0.965 -4.992 1.00 0.00 C ATOM 334 CG LYS A 695 12.291 1.379 -6.353 1.00 0.00 C ATOM 335 CD LYS A 695 12.806 2.808 -6.340 1.00 0.00 C ATOM 336 CE LYS A 695 14.024 2.953 -5.440 1.00 0.00 C ATOM 337 NZ LYS A 695 14.915 4.059 -5.887 1.00 0.00 N ATOM 0 H LYS A 695 9.809 0.585 -6.456 1.00 0.00 H new ATOM 0 HA LYS A 695 11.686 -1.168 -5.257 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.103 1.748 -4.614 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.594 0.885 -4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 695 13.094 0.705 -6.652 1.00 0.00 H new ATOM 0 HG3 LYS A 695 11.501 1.283 -7.097 1.00 0.00 H new ATOM 0 HD2 LYS A 695 13.063 3.112 -7.354 1.00 0.00 H new ATOM 0 HD3 LYS A 695 12.017 3.477 -5.997 1.00 0.00 H new ATOM 0 HE2 LYS A 695 13.699 3.139 -4.416 1.00 0.00 H new ATOM 0 HE3 LYS A 695 14.583 2.017 -5.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 15.733 4.125 -5.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 15.246 3.869 -6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 14.389 4.956 -5.871 1.00 0.00 H new ATOM 351 N LEU A 696 9.172 -0.189 -3.419 1.00 0.00 N ATOM 352 CA LEU A 696 8.493 -0.390 -2.144 1.00 0.00 C ATOM 353 C LEU A 696 8.316 -1.876 -1.849 1.00 0.00 C ATOM 354 O LEU A 696 8.475 -2.316 -0.711 1.00 0.00 O ATOM 355 CB LEU A 696 7.130 0.305 -2.154 1.00 0.00 C ATOM 356 CG LEU A 696 6.179 -0.065 -1.016 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.721 0.431 0.315 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.791 0.504 -1.274 1.00 0.00 C ATOM 0 H LEU A 696 8.622 0.316 -4.114 1.00 0.00 H new ATOM 0 HA LEU A 696 9.111 0.046 -1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.294 1.382 -2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.637 0.080 -3.100 1.00 0.00 H new ATOM 0 HG LEU A 696 6.102 -1.151 -0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 696 6.031 0.158 1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.693 -0.024 0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.829 1.515 0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.127 0.231 -0.454 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.851 1.590 -1.346 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.400 0.099 -2.207 1.00 0.00 H new ATOM 370 N ALA A 697 7.988 -2.644 -2.883 1.00 0.00 N ATOM 371 CA ALA A 697 7.795 -4.081 -2.736 1.00 0.00 C ATOM 372 C ALA A 697 9.020 -4.740 -2.112 1.00 0.00 C ATOM 373 O ALA A 697 8.898 -5.639 -1.280 1.00 0.00 O ATOM 374 CB ALA A 697 7.483 -4.713 -4.084 1.00 0.00 C ATOM 0 H ALA A 697 7.850 -2.295 -3.831 1.00 0.00 H new ATOM 0 HA ALA A 697 6.949 -4.241 -2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.341 -5.786 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.573 -4.272 -4.491 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.311 -4.534 -4.770 1.00 0.00 H new ATOM 380 N ARG A 698 10.201 -4.286 -2.519 1.00 0.00 N ATOM 381 CA ARG A 698 11.450 -4.833 -2.000 1.00 0.00 C ATOM 382 C ARG A 698 11.678 -4.393 -0.557 1.00 0.00 C ATOM 383 O ARG A 698 12.329 -5.092 0.220 1.00 0.00 O ATOM 384 CB ARG A 698 12.626 -4.389 -2.872 1.00 0.00 C ATOM 385 CG ARG A 698 12.878 -5.299 -4.063 1.00 0.00 C ATOM 386 CD ARG A 698 11.693 -5.311 -5.016 1.00 0.00 C ATOM 387 NE ARG A 698 10.702 -6.316 -4.644 1.00 0.00 N ATOM 388 CZ ARG A 698 9.780 -6.784 -5.479 1.00 0.00 C ATOM 389 NH1 ARG A 698 9.725 -6.339 -6.726 1.00 0.00 N ATOM 390 NH2 ARG A 698 8.912 -7.699 -5.066 1.00 0.00 N ATOM 0 H ARG A 698 10.320 -3.541 -3.206 1.00 0.00 H new ATOM 0 HA ARG A 698 11.379 -5.920 -2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.439 -3.377 -3.232 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.527 -4.348 -2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 698 13.770 -4.966 -4.594 1.00 0.00 H new ATOM 0 HG3 ARG A 698 13.075 -6.312 -3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 698 11.225 -4.327 -5.025 1.00 0.00 H new ATOM 0 HD3 ARG A 698 12.045 -5.506 -6.029 1.00 0.00 H new ATOM 0 HE ARG A 698 10.718 -6.679 -3.691 1.00 0.00 H new ATOM 0 HH11 ARG A 698 10.391 -5.636 -7.046 1.00 0.00 H new ATOM 0 HH12 ARG A 698 9.017 -6.699 -7.365 1.00 0.00 H new ATOM 0 HH21 ARG A 698 8.952 -8.044 -4.107 1.00 0.00 H new ATOM 0 HH22 ARG A 698 8.205 -8.057 -5.708 1.00 0.00 H new ATOM 404 N HIS A 699 11.137 -3.231 -0.205 1.00 0.00 N ATOM 405 CA HIS A 699 11.282 -2.698 1.145 1.00 0.00 C ATOM 406 C HIS A 699 10.477 -3.523 2.144 1.00 0.00 C ATOM 407 O HIS A 699 10.886 -3.696 3.291 1.00 0.00 O ATOM 408 CB HIS A 699 10.830 -1.238 1.190 1.00 0.00 C ATOM 409 CG HIS A 699 10.775 -0.671 2.576 1.00 0.00 C ATOM 410 ND1 HIS A 699 11.880 -0.166 3.227 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.738 -0.530 3.434 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.526 0.260 4.426 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.230 0.051 4.576 1.00 0.00 N ATOM 0 H HIS A 699 10.594 -2.641 -0.836 1.00 0.00 H new ATOM 0 HA HIS A 699 12.335 -2.753 1.420 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.510 -0.637 0.587 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.843 -1.157 0.734 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.714 -0.821 3.254 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.184 0.704 5.159 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.684 0.284 5.406 1.00 0.00 H new ATOM 421 N GLN A 700 9.331 -4.029 1.699 1.00 0.00 N ATOM 422 CA GLN A 700 8.469 -4.835 2.555 1.00 0.00 C ATOM 423 C GLN A 700 9.212 -6.060 3.077 1.00 0.00 C ATOM 424 O GLN A 700 8.840 -6.635 4.100 1.00 0.00 O ATOM 425 CB GLN A 700 7.218 -5.270 1.790 1.00 0.00 C ATOM 426 CG GLN A 700 6.424 -4.109 1.213 1.00 0.00 C ATOM 427 CD GLN A 700 4.947 -4.422 1.077 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.499 -5.518 1.418 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.180 -3.460 0.578 1.00 0.00 N ATOM 0 H GLN A 700 8.978 -3.895 0.751 1.00 0.00 H new ATOM 0 HA GLN A 700 8.171 -4.223 3.407 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.511 -5.937 0.980 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.575 -5.843 2.458 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.549 -3.235 1.852 1.00 0.00 H new ATOM 0 HG3 GLN A 700 6.828 -3.848 0.235 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.593 -2.567 0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.178 -3.614 0.464 1.00 0.00 H new ATOM 438 N ARG A 701 10.264 -6.456 2.367 1.00 0.00 N ATOM 439 CA ARG A 701 11.058 -7.614 2.758 1.00 0.00 C ATOM 440 C ARG A 701 11.494 -7.507 4.216 1.00 0.00 C ATOM 441 O ARG A 701 11.376 -8.464 4.982 1.00 0.00 O ATOM 442 CB ARG A 701 12.286 -7.745 1.856 1.00 0.00 C ATOM 443 CG ARG A 701 11.945 -7.987 0.394 1.00 0.00 C ATOM 444 CD ARG A 701 11.386 -9.384 0.177 1.00 0.00 C ATOM 445 NE ARG A 701 12.353 -10.421 0.527 1.00 0.00 N ATOM 446 CZ ARG A 701 13.382 -10.757 -0.243 1.00 0.00 C ATOM 447 NH1 ARG A 701 13.576 -10.141 -1.401 1.00 0.00 N ATOM 448 NH2 ARG A 701 14.218 -11.711 0.144 1.00 0.00 N ATOM 0 H ARG A 701 10.586 -5.991 1.518 1.00 0.00 H new ATOM 0 HA ARG A 701 10.437 -8.503 2.647 1.00 0.00 H new ATOM 0 HB2 ARG A 701 12.883 -6.837 1.935 1.00 0.00 H new ATOM 0 HB3 ARG A 701 12.905 -8.566 2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.217 -7.247 0.062 1.00 0.00 H new ATOM 0 HG3 ARG A 701 12.838 -7.852 -0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 701 10.485 -9.511 0.777 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.093 -9.499 -0.867 1.00 0.00 H new ATOM 0 HE ARG A 701 12.232 -10.914 1.411 1.00 0.00 H new ATOM 0 HH11 ARG A 701 12.934 -9.407 -1.702 1.00 0.00 H new ATOM 0 HH12 ARG A 701 14.367 -10.401 -1.991 1.00 0.00 H new ATOM 0 HH21 ARG A 701 14.071 -12.188 1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 701 15.008 -11.968 -0.448 1.00 0.00 H new ATOM 462 N VAL A 702 11.998 -6.336 4.594 1.00 0.00 N ATOM 463 CA VAL A 702 12.451 -6.104 5.960 1.00 0.00 C ATOM 464 C VAL A 702 11.370 -6.476 6.968 1.00 0.00 C ATOM 465 O VAL A 702 11.667 -6.885 8.091 1.00 0.00 O ATOM 466 CB VAL A 702 12.854 -4.633 6.175 1.00 0.00 C ATOM 467 CG1 VAL A 702 13.908 -4.214 5.162 1.00 0.00 C ATOM 468 CG2 VAL A 702 11.633 -3.729 6.091 1.00 0.00 C ATOM 0 H VAL A 702 12.103 -5.534 3.973 1.00 0.00 H new ATOM 0 HA VAL A 702 13.323 -6.739 6.117 1.00 0.00 H new ATOM 0 HB VAL A 702 13.284 -4.534 7.172 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.180 -3.172 5.330 1.00 0.00 H new ATOM 0 HG12 VAL A 702 14.791 -4.842 5.275 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.509 -4.327 4.154 1.00 0.00 H new ATOM 0 HG21 VAL A 702 11.936 -2.693 6.245 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.172 -3.830 5.108 1.00 0.00 H new ATOM 0 HG23 VAL A 702 10.915 -4.015 6.859 1.00 0.00 H new ATOM 478 N HIS A 703 10.113 -6.331 6.561 1.00 0.00 N ATOM 479 CA HIS A 703 8.985 -6.653 7.428 1.00 0.00 C ATOM 480 C HIS A 703 8.399 -8.016 7.074 1.00 0.00 C ATOM 481 O HIS A 703 7.187 -8.223 7.156 1.00 0.00 O ATOM 482 CB HIS A 703 7.906 -5.576 7.319 1.00 0.00 C ATOM 483 CG HIS A 703 8.434 -4.182 7.462 1.00 0.00 C ATOM 484 ND1 HIS A 703 8.959 -3.693 8.640 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.518 -3.170 6.567 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.341 -2.441 8.463 1.00 0.00 C ATOM 487 NE2 HIS A 703 9.085 -2.100 7.213 1.00 0.00 N ATOM 0 H HIS A 703 9.850 -5.992 5.636 1.00 0.00 H new ATOM 0 HA HIS A 703 9.348 -6.689 8.455 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.407 -5.670 6.354 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.152 -5.750 8.086 1.00 0.00 H new ATOM 0 HD1 HIS A 703 9.040 -4.216 9.512 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.198 -3.199 5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.787 -1.804 9.213 1.00 0.00 H new