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 134:sc= 0.751 USER MOD Set 1.2: A 686 CYS SG : rot -56:sc= 1.49 USER MOD Set 1.3: A 699 HIS : no HD1:sc= 0.759 K(o=2.8,f=-3!) USER MOD Set 1.4: A 703 HIS : no HD1:sc= -0.175 K(o=2.8,f=2.2) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 682 GLN : amide:sc= -1.41 K(o=-1.4,f=-2.3) USER MOD Single : A 684 ASN :FLIP amide:sc= -0.0187 F(o=-0.56,f=-0.019) USER MOD Single : A 688 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 691 SER OG : rot 180:sc= 0.0104 USER MOD Single : A 692 GLN : amide:sc= -0.303 K(o=-0.3,f=-1.7) USER MOD Single : A 693 THR OG1 : rot 180:sc= 0.023 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 K(o=0,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 680 -1.899 4.396 1.402 1.00 0.00 N ATOM 117 CA PRO A 680 -2.465 3.181 0.807 1.00 0.00 C ATOM 118 C PRO A 680 -1.406 2.114 0.550 1.00 0.00 C ATOM 119 O PRO A 680 -1.603 0.941 0.868 1.00 0.00 O ATOM 120 CB PRO A 680 -3.058 3.676 -0.514 1.00 0.00 C ATOM 121 CG PRO A 680 -2.271 4.895 -0.849 1.00 0.00 C ATOM 122 CD PRO A 680 -1.913 5.532 0.465 1.00 0.00 C ATOM 0 HA PRO A 680 -3.193 2.706 1.465 1.00 0.00 H new ATOM 0 HB2 PRO A 680 -2.970 2.921 -1.295 1.00 0.00 H new ATOM 0 HB3 PRO A 680 -4.119 3.905 -0.411 1.00 0.00 H new ATOM 0 HG2 PRO A 680 -1.375 4.638 -1.415 1.00 0.00 H new ATOM 0 HG3 PRO A 680 -2.854 5.578 -1.468 1.00 0.00 H new ATOM 0 HD2 PRO A 680 -0.943 6.028 0.420 1.00 0.00 H new ATOM 0 HD3 PRO A 680 -2.643 6.286 0.758 1.00 0.00 H new ATOM 130 N TYR A 681 -0.284 2.528 -0.027 1.00 0.00 N ATOM 131 CA TYR A 681 0.806 1.607 -0.328 1.00 0.00 C ATOM 132 C TYR A 681 2.022 1.897 0.546 1.00 0.00 C ATOM 133 O TYR A 681 2.831 1.009 0.815 1.00 0.00 O ATOM 134 CB TYR A 681 1.190 1.706 -1.806 1.00 0.00 C ATOM 135 CG TYR A 681 1.606 3.095 -2.232 1.00 0.00 C ATOM 136 CD1 TYR A 681 2.886 3.569 -1.971 1.00 0.00 C ATOM 137 CD2 TYR A 681 0.720 3.935 -2.894 1.00 0.00 C ATOM 138 CE1 TYR A 681 3.271 4.838 -2.358 1.00 0.00 C ATOM 139 CE2 TYR A 681 1.096 5.205 -3.286 1.00 0.00 C ATOM 140 CZ TYR A 681 2.373 5.652 -3.015 1.00 0.00 C ATOM 141 OH TYR A 681 2.751 6.917 -3.403 1.00 0.00 O ATOM 0 H TYR A 681 -0.105 3.495 -0.296 1.00 0.00 H new ATOM 0 HA TYR A 681 0.463 0.595 -0.115 1.00 0.00 H new ATOM 0 HB2 TYR A 681 2.007 1.013 -2.007 1.00 0.00 H new ATOM 0 HB3 TYR A 681 0.344 1.387 -2.415 1.00 0.00 H new ATOM 0 HD1 TYR A 681 3.592 2.934 -1.457 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -0.281 3.589 -3.106 1.00 0.00 H new ATOM 0 HE1 TYR A 681 4.270 5.190 -2.147 1.00 0.00 H new ATOM 0 HE2 TYR A 681 0.395 5.844 -3.802 1.00 0.00 H new ATOM 0 HH TYR A 681 2.001 7.358 -3.854 1.00 0.00 H new ATOM 151 N GLN A 682 2.143 3.145 0.985 1.00 0.00 N ATOM 152 CA GLN A 682 3.261 3.553 1.828 1.00 0.00 C ATOM 153 C GLN A 682 3.401 2.626 3.031 1.00 0.00 C ATOM 154 O GLN A 682 2.431 2.360 3.741 1.00 0.00 O ATOM 155 CB GLN A 682 3.070 4.995 2.301 1.00 0.00 C ATOM 156 CG GLN A 682 4.098 5.439 3.330 1.00 0.00 C ATOM 157 CD GLN A 682 3.836 6.838 3.851 1.00 0.00 C ATOM 158 OE1 GLN A 682 2.746 7.384 3.676 1.00 0.00 O ATOM 159 NE2 GLN A 682 4.836 7.427 4.495 1.00 0.00 N ATOM 0 H GLN A 682 1.481 3.891 0.771 1.00 0.00 H new ATOM 0 HA GLN A 682 4.173 3.490 1.235 1.00 0.00 H new ATOM 0 HB2 GLN A 682 3.120 5.661 1.439 1.00 0.00 H new ATOM 0 HB3 GLN A 682 2.072 5.100 2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 682 4.097 4.738 4.165 1.00 0.00 H new ATOM 0 HG3 GLN A 682 5.092 5.402 2.884 1.00 0.00 H new ATOM 0 HE21 GLN A 682 5.722 6.938 4.617 1.00 0.00 H new ATOM 0 HE22 GLN A 682 4.718 8.369 4.868 1.00 0.00 H new ATOM 168 N CYS A 683 4.616 2.135 3.254 1.00 0.00 N ATOM 169 CA CYS A 683 4.885 1.236 4.370 1.00 0.00 C ATOM 170 C CYS A 683 4.379 1.830 5.681 1.00 0.00 C ATOM 171 O CYS A 683 4.717 2.959 6.034 1.00 0.00 O ATOM 172 CB CYS A 683 6.384 0.950 4.472 1.00 0.00 C ATOM 173 SG CYS A 683 6.817 -0.320 5.704 1.00 0.00 S ATOM 0 H CYS A 683 5.430 2.345 2.676 1.00 0.00 H new ATOM 0 HA CYS A 683 4.355 0.301 4.187 1.00 0.00 H new ATOM 0 HB2 CYS A 683 6.750 0.633 3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 683 6.903 1.875 4.722 1.00 0.00 H new ATOM 0 HG CYS A 683 7.673 -1.151 5.188 1.00 0.00 H new ATOM 178 N ASN A 684 3.567 1.061 6.399 1.00 0.00 N ATOM 179 CA ASN A 684 3.014 1.511 7.672 1.00 0.00 C ATOM 180 C ASN A 684 3.773 0.895 8.843 1.00 0.00 C ATOM 181 O ASN A 684 3.817 1.462 9.934 1.00 0.00 O ATOM 182 CB ASN A 684 1.530 1.149 7.763 1.00 0.00 C ATOM 183 CG ASN A 684 0.841 1.829 8.930 1.00 0.00 C ATOM 184 OD1 ASN A 684 1.030 1.285 10.127 1.00 0.00 O flip ATOM 185 ND2 ASN A 684 0.146 2.830 8.758 1.00 0.00 N flip ATOM 0 H ASN A 684 3.277 0.123 6.121 1.00 0.00 H new ATOM 0 HA ASN A 684 3.120 2.595 7.724 1.00 0.00 H new ATOM 0 HB2 ASN A 684 1.032 1.432 6.835 1.00 0.00 H new ATOM 0 HB3 ASN A 684 1.428 0.068 7.863 1.00 0.00 H new ATOM 0 HD21 ASN A 684 0.028 3.214 7.820 1.00 0.00 H new ATOM 0 HD22 ASN A 684 -0.312 3.275 9.553 1.00 0.00 H new ATOM 192 N GLU A 685 4.369 -0.270 8.607 1.00 0.00 N ATOM 193 CA GLU A 685 5.126 -0.963 9.643 1.00 0.00 C ATOM 194 C GLU A 685 6.158 -0.035 10.276 1.00 0.00 C ATOM 195 O GLU A 685 6.298 0.016 11.499 1.00 0.00 O ATOM 196 CB GLU A 685 5.821 -2.195 9.060 1.00 0.00 C ATOM 197 CG GLU A 685 4.874 -3.345 8.762 1.00 0.00 C ATOM 198 CD GLU A 685 4.383 -4.037 10.019 1.00 0.00 C ATOM 199 OE1 GLU A 685 5.051 -4.991 10.470 1.00 0.00 O ATOM 200 OE2 GLU A 685 3.331 -3.625 10.551 1.00 0.00 O ATOM 0 H GLU A 685 4.342 -0.753 7.709 1.00 0.00 H new ATOM 0 HA GLU A 685 4.427 -1.281 10.416 1.00 0.00 H new ATOM 0 HB2 GLU A 685 6.335 -1.911 8.141 1.00 0.00 H new ATOM 0 HB3 GLU A 685 6.584 -2.536 9.759 1.00 0.00 H new ATOM 0 HG2 GLU A 685 4.018 -2.970 8.200 1.00 0.00 H new ATOM 0 HG3 GLU A 685 5.379 -4.071 8.126 1.00 0.00 H new ATOM 207 N CYS A 686 6.880 0.699 9.435 1.00 0.00 N ATOM 208 CA CYS A 686 7.901 1.625 9.910 1.00 0.00 C ATOM 209 C CYS A 686 7.527 3.066 9.574 1.00 0.00 C ATOM 210 O CYS A 686 7.944 4.002 10.254 1.00 0.00 O ATOM 211 CB CYS A 686 9.258 1.281 9.293 1.00 0.00 C ATOM 212 SG CYS A 686 9.338 1.529 7.490 1.00 0.00 S ATOM 0 H CYS A 686 6.776 0.670 8.421 1.00 0.00 H new ATOM 0 HA CYS A 686 7.968 1.529 10.994 1.00 0.00 H new ATOM 0 HB2 CYS A 686 10.026 1.891 9.768 1.00 0.00 H new ATOM 0 HB3 CYS A 686 9.494 0.241 9.517 1.00 0.00 H new ATOM 0 HG CYS A 686 8.403 0.833 6.914 1.00 0.00 H new ATOM 217 N GLY A 687 6.736 3.235 8.518 1.00 0.00 N ATOM 218 CA GLY A 687 6.319 4.564 8.109 1.00 0.00 C ATOM 219 C GLY A 687 7.262 5.182 7.097 1.00 0.00 C ATOM 220 O GLY A 687 7.804 6.265 7.321 1.00 0.00 O ATOM 0 H GLY A 687 6.377 2.476 7.939 1.00 0.00 H new ATOM 0 HA2 GLY A 687 5.317 4.512 7.683 1.00 0.00 H new ATOM 0 HA3 GLY A 687 6.259 5.209 8.986 1.00 0.00 H new ATOM 224 N LYS A 688 7.462 4.492 5.979 1.00 0.00 N ATOM 225 CA LYS A 688 8.347 4.979 4.927 1.00 0.00 C ATOM 226 C LYS A 688 7.668 4.900 3.564 1.00 0.00 C ATOM 227 O LYS A 688 7.034 3.898 3.233 1.00 0.00 O ATOM 228 CB LYS A 688 9.646 4.169 4.910 1.00 0.00 C ATOM 229 CG LYS A 688 10.809 4.899 4.260 1.00 0.00 C ATOM 230 CD LYS A 688 12.042 4.015 4.172 1.00 0.00 C ATOM 231 CE LYS A 688 13.304 4.838 3.962 1.00 0.00 C ATOM 232 NZ LYS A 688 14.528 3.990 3.973 1.00 0.00 N ATOM 0 H LYS A 688 7.023 3.593 5.778 1.00 0.00 H new ATOM 0 HA LYS A 688 8.579 6.023 5.137 1.00 0.00 H new ATOM 0 HB2 LYS A 688 9.917 3.910 5.934 1.00 0.00 H new ATOM 0 HB3 LYS A 688 9.474 3.232 4.380 1.00 0.00 H new ATOM 0 HG2 LYS A 688 10.522 5.226 3.260 1.00 0.00 H new ATOM 0 HG3 LYS A 688 11.043 5.796 4.833 1.00 0.00 H new ATOM 0 HD2 LYS A 688 12.137 3.429 5.086 1.00 0.00 H new ATOM 0 HD3 LYS A 688 11.926 3.308 3.350 1.00 0.00 H new ATOM 0 HE2 LYS A 688 13.238 5.368 3.012 1.00 0.00 H new ATOM 0 HE3 LYS A 688 13.379 5.594 4.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 688 15.366 4.588 3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 688 14.605 3.504 4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 688 14.469 3.285 3.211 1.00 0.00 H new ATOM 246 N ALA A 689 7.806 5.961 2.776 1.00 0.00 N ATOM 247 CA ALA A 689 7.209 6.009 1.447 1.00 0.00 C ATOM 248 C ALA A 689 8.281 6.039 0.364 1.00 0.00 C ATOM 249 O ALA A 689 9.403 6.488 0.599 1.00 0.00 O ATOM 250 CB ALA A 689 6.296 7.220 1.323 1.00 0.00 C ATOM 0 H ALA A 689 8.326 6.799 3.035 1.00 0.00 H new ATOM 0 HA ALA A 689 6.616 5.105 1.309 1.00 0.00 H new ATOM 0 HB1 ALA A 689 5.857 7.244 0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 689 5.503 7.155 2.068 1.00 0.00 H new ATOM 0 HB3 ALA A 689 6.874 8.130 1.487 1.00 0.00 H new ATOM 256 N PHE A 690 7.929 5.558 -0.824 1.00 0.00 N ATOM 257 CA PHE A 690 8.863 5.528 -1.944 1.00 0.00 C ATOM 258 C PHE A 690 8.254 6.190 -3.177 1.00 0.00 C ATOM 259 O PHE A 690 7.036 6.326 -3.284 1.00 0.00 O ATOM 260 CB PHE A 690 9.258 4.086 -2.268 1.00 0.00 C ATOM 261 CG PHE A 690 10.069 3.429 -1.188 1.00 0.00 C ATOM 262 CD1 PHE A 690 9.478 3.048 0.006 1.00 0.00 C ATOM 263 CD2 PHE A 690 11.422 3.193 -1.366 1.00 0.00 C ATOM 264 CE1 PHE A 690 10.221 2.443 1.002 1.00 0.00 C ATOM 265 CE2 PHE A 690 12.171 2.588 -0.374 1.00 0.00 C ATOM 266 CZ PHE A 690 11.570 2.214 0.812 1.00 0.00 C ATOM 0 H PHE A 690 7.004 5.184 -1.036 1.00 0.00 H new ATOM 0 HA PHE A 690 9.755 6.085 -1.657 1.00 0.00 H new ATOM 0 HB2 PHE A 690 8.355 3.500 -2.440 1.00 0.00 H new ATOM 0 HB3 PHE A 690 9.828 4.074 -3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 690 8.424 3.226 0.160 1.00 0.00 H new ATOM 0 HD2 PHE A 690 11.898 3.485 -2.291 1.00 0.00 H new ATOM 0 HE1 PHE A 690 9.748 2.150 1.927 1.00 0.00 H new ATOM 0 HE2 PHE A 690 13.225 2.408 -0.526 1.00 0.00 H new ATOM 0 HZ PHE A 690 12.154 1.743 1.589 1.00 0.00 H new ATOM 276 N SER A 691 9.113 6.601 -4.105 1.00 0.00 N ATOM 277 CA SER A 691 8.661 7.252 -5.329 1.00 0.00 C ATOM 278 C SER A 691 7.721 6.343 -6.114 1.00 0.00 C ATOM 279 O SER A 691 6.826 6.815 -6.814 1.00 0.00 O ATOM 280 CB SER A 691 9.860 7.638 -6.198 1.00 0.00 C ATOM 281 OG SER A 691 10.904 8.187 -5.412 1.00 0.00 O ATOM 0 H SER A 691 10.125 6.495 -4.032 1.00 0.00 H new ATOM 0 HA SER A 691 8.116 8.154 -5.051 1.00 0.00 H new ATOM 0 HB2 SER A 691 10.225 6.760 -6.731 1.00 0.00 H new ATOM 0 HB3 SER A 691 9.549 8.361 -6.952 1.00 0.00 H new ATOM 0 HG SER A 691 11.659 8.424 -5.990 1.00 0.00 H new ATOM 287 N GLN A 692 7.933 5.037 -5.991 1.00 0.00 N ATOM 288 CA GLN A 692 7.105 4.060 -6.689 1.00 0.00 C ATOM 289 C GLN A 692 6.811 2.858 -5.798 1.00 0.00 C ATOM 290 O GLN A 692 7.310 2.767 -4.676 1.00 0.00 O ATOM 291 CB GLN A 692 7.796 3.600 -7.974 1.00 0.00 C ATOM 292 CG GLN A 692 9.131 2.914 -7.735 1.00 0.00 C ATOM 293 CD GLN A 692 10.279 3.896 -7.617 1.00 0.00 C ATOM 294 OE1 GLN A 692 10.674 4.278 -6.515 1.00 0.00 O ATOM 295 NE2 GLN A 692 10.823 4.311 -8.755 1.00 0.00 N ATOM 0 H GLN A 692 8.670 4.631 -5.415 1.00 0.00 H new ATOM 0 HA GLN A 692 6.160 4.539 -6.944 1.00 0.00 H new ATOM 0 HB2 GLN A 692 7.136 2.916 -8.507 1.00 0.00 H new ATOM 0 HB3 GLN A 692 7.951 4.463 -8.622 1.00 0.00 H new ATOM 0 HG2 GLN A 692 9.071 2.319 -6.823 1.00 0.00 H new ATOM 0 HG3 GLN A 692 9.332 2.223 -8.554 1.00 0.00 H new ATOM 0 HE21 GLN A 692 10.464 3.969 -9.646 1.00 0.00 H new ATOM 0 HE22 GLN A 692 11.600 4.972 -8.738 1.00 0.00 H new ATOM 304 N THR A 693 5.996 1.937 -6.303 1.00 0.00 N ATOM 305 CA THR A 693 5.635 0.742 -5.553 1.00 0.00 C ATOM 306 C THR A 693 6.619 -0.392 -5.817 1.00 0.00 C ATOM 307 O THR A 693 6.798 -1.279 -4.982 1.00 0.00 O ATOM 308 CB THR A 693 4.213 0.265 -5.906 1.00 0.00 C ATOM 309 OG1 THR A 693 4.004 0.354 -7.320 1.00 0.00 O ATOM 310 CG2 THR A 693 3.167 1.099 -5.180 1.00 0.00 C ATOM 0 H THR A 693 5.573 1.997 -7.229 1.00 0.00 H new ATOM 0 HA THR A 693 5.669 1.010 -4.497 1.00 0.00 H new ATOM 0 HB THR A 693 4.112 -0.773 -5.589 1.00 0.00 H new ATOM 0 HG1 THR A 693 3.099 0.048 -7.537 1.00 0.00 H new ATOM 0 HG21 THR A 693 2.171 0.744 -5.445 1.00 0.00 H new ATOM 0 HG22 THR A 693 3.311 1.007 -4.104 1.00 0.00 H new ATOM 0 HG23 THR A 693 3.269 2.144 -5.471 1.00 0.00 H new ATOM 318 N SER A 694 7.255 -0.358 -6.983 1.00 0.00 N ATOM 319 CA SER A 694 8.219 -1.385 -7.359 1.00 0.00 C ATOM 320 C SER A 694 9.279 -1.557 -6.275 1.00 0.00 C ATOM 321 O SER A 694 9.462 -2.648 -5.736 1.00 0.00 O ATOM 322 CB SER A 694 8.886 -1.027 -8.688 1.00 0.00 C ATOM 323 OG SER A 694 7.966 -1.123 -9.762 1.00 0.00 O ATOM 0 H SER A 694 7.120 0.370 -7.684 1.00 0.00 H new ATOM 0 HA SER A 694 7.683 -2.327 -7.472 1.00 0.00 H new ATOM 0 HB2 SER A 694 9.286 -0.014 -8.637 1.00 0.00 H new ATOM 0 HB3 SER A 694 9.729 -1.694 -8.867 1.00 0.00 H new ATOM 0 HG SER A 694 8.416 -0.888 -10.600 1.00 0.00 H new ATOM 329 N LYS A 695 9.976 -0.470 -5.961 1.00 0.00 N ATOM 330 CA LYS A 695 11.018 -0.497 -4.941 1.00 0.00 C ATOM 331 C LYS A 695 10.421 -0.743 -3.559 1.00 0.00 C ATOM 332 O LYS A 695 11.063 -1.336 -2.691 1.00 0.00 O ATOM 333 CB LYS A 695 11.798 0.820 -4.945 1.00 0.00 C ATOM 334 CG LYS A 695 12.718 0.979 -6.143 1.00 0.00 C ATOM 335 CD LYS A 695 14.087 0.375 -5.880 1.00 0.00 C ATOM 336 CE LYS A 695 15.119 0.877 -6.877 1.00 0.00 C ATOM 337 NZ LYS A 695 15.778 2.129 -6.411 1.00 0.00 N ATOM 0 H LYS A 695 9.838 0.441 -6.398 1.00 0.00 H new ATOM 0 HA LYS A 695 11.699 -1.316 -5.174 1.00 0.00 H new ATOM 0 HB2 LYS A 695 11.092 1.650 -4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 695 12.390 0.885 -4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 695 12.269 0.500 -7.013 1.00 0.00 H new ATOM 0 HG3 LYS A 695 12.826 2.037 -6.382 1.00 0.00 H new ATOM 0 HD2 LYS A 695 14.407 0.623 -4.868 1.00 0.00 H new ATOM 0 HD3 LYS A 695 14.023 -0.712 -5.937 1.00 0.00 H new ATOM 0 HE2 LYS A 695 15.874 0.107 -7.037 1.00 0.00 H new ATOM 0 HE3 LYS A 695 14.638 1.056 -7.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 695 16.475 2.439 -7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 695 15.061 2.872 -6.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 695 16.259 1.952 -5.506 1.00 0.00 H new ATOM 351 N LEU A 696 9.190 -0.285 -3.362 1.00 0.00 N ATOM 352 CA LEU A 696 8.505 -0.457 -2.086 1.00 0.00 C ATOM 353 C LEU A 696 8.334 -1.936 -1.754 1.00 0.00 C ATOM 354 O LEU A 696 8.551 -2.357 -0.619 1.00 0.00 O ATOM 355 CB LEU A 696 7.140 0.231 -2.120 1.00 0.00 C ATOM 356 CG LEU A 696 6.197 -0.088 -0.959 1.00 0.00 C ATOM 357 CD1 LEU A 696 6.742 0.480 0.342 1.00 0.00 C ATOM 358 CD2 LEU A 696 4.803 0.455 -1.239 1.00 0.00 C ATOM 0 H LEU A 696 8.646 0.208 -4.070 1.00 0.00 H new ATOM 0 HA LEU A 696 9.117 0.002 -1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 696 7.300 1.309 -2.146 1.00 0.00 H new ATOM 0 HB3 LEU A 696 6.642 -0.040 -3.051 1.00 0.00 H new ATOM 0 HG LEU A 696 6.129 -1.171 -0.858 1.00 0.00 H new ATOM 0 HD11 LEU A 696 6.058 0.243 1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 696 7.719 0.042 0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 696 6.841 1.562 0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 696 4.146 0.219 -0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 696 4.853 1.536 -1.367 1.00 0.00 H new ATOM 0 HD23 LEU A 696 4.411 -0.001 -2.148 1.00 0.00 H new ATOM 370 N ALA A 697 7.945 -2.720 -2.755 1.00 0.00 N ATOM 371 CA ALA A 697 7.749 -4.152 -2.571 1.00 0.00 C ATOM 372 C ALA A 697 9.004 -4.810 -2.007 1.00 0.00 C ATOM 373 O ALA A 697 8.922 -5.764 -1.233 1.00 0.00 O ATOM 374 CB ALA A 697 7.354 -4.804 -3.888 1.00 0.00 C ATOM 0 H ALA A 697 7.760 -2.387 -3.701 1.00 0.00 H new ATOM 0 HA ALA A 697 6.942 -4.294 -1.852 1.00 0.00 H new ATOM 0 HB1 ALA A 697 7.211 -5.874 -3.736 1.00 0.00 H new ATOM 0 HB2 ALA A 697 6.426 -4.361 -4.249 1.00 0.00 H new ATOM 0 HB3 ALA A 697 8.142 -4.645 -4.624 1.00 0.00 H new ATOM 380 N ARG A 698 10.164 -4.296 -2.402 1.00 0.00 N ATOM 381 CA ARG A 698 11.436 -4.835 -1.937 1.00 0.00 C ATOM 382 C ARG A 698 11.721 -4.398 -0.503 1.00 0.00 C ATOM 383 O ARG A 698 12.437 -5.077 0.234 1.00 0.00 O ATOM 384 CB ARG A 698 12.573 -4.382 -2.855 1.00 0.00 C ATOM 385 CG ARG A 698 12.260 -4.538 -4.335 1.00 0.00 C ATOM 386 CD ARG A 698 12.051 -5.998 -4.708 1.00 0.00 C ATOM 387 NE ARG A 698 13.246 -6.801 -4.466 1.00 0.00 N ATOM 388 CZ ARG A 698 13.301 -8.114 -4.664 1.00 0.00 C ATOM 389 NH1 ARG A 698 12.235 -8.767 -5.105 1.00 0.00 N ATOM 390 NH2 ARG A 698 14.425 -8.775 -4.420 1.00 0.00 N ATOM 0 H ARG A 698 10.249 -3.507 -3.043 1.00 0.00 H new ATOM 0 HA ARG A 698 11.371 -5.923 -1.961 1.00 0.00 H new ATOM 0 HB2 ARG A 698 12.800 -3.336 -2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 698 13.469 -4.956 -2.619 1.00 0.00 H new ATOM 0 HG2 ARG A 698 11.365 -3.966 -4.581 1.00 0.00 H new ATOM 0 HG3 ARG A 698 13.076 -4.123 -4.927 1.00 0.00 H new ATOM 0 HD2 ARG A 698 11.219 -6.404 -4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 698 11.775 -6.067 -5.760 1.00 0.00 H new ATOM 0 HE ARG A 698 14.084 -6.329 -4.127 1.00 0.00 H new ATOM 0 HH11 ARG A 698 11.369 -8.262 -5.293 1.00 0.00 H new ATOM 0 HH12 ARG A 698 12.281 -9.775 -5.256 1.00 0.00 H new ATOM 0 HH21 ARG A 698 15.247 -8.275 -4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 698 14.467 -9.783 -4.572 1.00 0.00 H new ATOM 404 N HIS A 699 11.157 -3.259 -0.114 1.00 0.00 N ATOM 405 CA HIS A 699 11.350 -2.730 1.231 1.00 0.00 C ATOM 406 C HIS A 699 10.620 -3.587 2.261 1.00 0.00 C ATOM 407 O HIS A 699 11.101 -3.774 3.379 1.00 0.00 O ATOM 408 CB HIS A 699 10.857 -1.285 1.310 1.00 0.00 C ATOM 409 CG HIS A 699 10.853 -0.729 2.701 1.00 0.00 C ATOM 410 ND1 HIS A 699 12.006 -0.440 3.399 1.00 0.00 N ATOM 411 CD2 HIS A 699 9.826 -0.407 3.522 1.00 0.00 C ATOM 412 CE1 HIS A 699 11.689 0.034 4.591 1.00 0.00 C ATOM 413 NE2 HIS A 699 10.373 0.065 4.691 1.00 0.00 N ATOM 0 H HIS A 699 10.562 -2.685 -0.712 1.00 0.00 H new ATOM 0 HA HIS A 699 12.417 -2.754 1.455 1.00 0.00 H new ATOM 0 HB2 HIS A 699 11.488 -0.659 0.679 1.00 0.00 H new ATOM 0 HB3 HIS A 699 9.847 -1.231 0.903 1.00 0.00 H new ATOM 0 HD2 HIS A 699 8.773 -0.503 3.300 1.00 0.00 H new ATOM 0 HE1 HIS A 699 12.388 0.344 5.354 1.00 0.00 H new ATOM 0 HE2 HIS A 699 9.848 0.387 5.504 1.00 0.00 H new ATOM 421 N GLN A 700 9.457 -4.103 1.877 1.00 0.00 N ATOM 422 CA GLN A 700 8.661 -4.937 2.769 1.00 0.00 C ATOM 423 C GLN A 700 9.449 -6.164 3.215 1.00 0.00 C ATOM 424 O GLN A 700 9.146 -6.769 4.244 1.00 0.00 O ATOM 425 CB GLN A 700 7.368 -5.372 2.076 1.00 0.00 C ATOM 426 CG GLN A 700 6.468 -4.211 1.684 1.00 0.00 C ATOM 427 CD GLN A 700 5.171 -4.667 1.047 1.00 0.00 C ATOM 428 OE1 GLN A 700 4.843 -5.854 1.061 1.00 0.00 O ATOM 429 NE2 GLN A 700 4.423 -3.725 0.485 1.00 0.00 N ATOM 0 H GLN A 700 9.045 -3.958 0.955 1.00 0.00 H new ATOM 0 HA GLN A 700 8.412 -4.347 3.651 1.00 0.00 H new ATOM 0 HB2 GLN A 700 7.619 -5.944 1.183 1.00 0.00 H new ATOM 0 HB3 GLN A 700 6.818 -6.040 2.738 1.00 0.00 H new ATOM 0 HG2 GLN A 700 6.244 -3.615 2.569 1.00 0.00 H new ATOM 0 HG3 GLN A 700 7.001 -3.562 0.989 1.00 0.00 H new ATOM 0 HE21 GLN A 700 4.733 -2.753 0.496 1.00 0.00 H new ATOM 0 HE22 GLN A 700 3.538 -3.973 0.042 1.00 0.00 H new ATOM 438 N ARG A 701 10.462 -6.527 2.434 1.00 0.00 N ATOM 439 CA ARG A 701 11.293 -7.683 2.748 1.00 0.00 C ATOM 440 C ARG A 701 11.814 -7.605 4.180 1.00 0.00 C ATOM 441 O ARG A 701 11.747 -8.579 4.930 1.00 0.00 O ATOM 442 CB ARG A 701 12.467 -7.774 1.771 1.00 0.00 C ATOM 443 CG ARG A 701 12.062 -8.207 0.371 1.00 0.00 C ATOM 444 CD ARG A 701 11.614 -9.660 0.345 1.00 0.00 C ATOM 445 NE ARG A 701 12.688 -10.571 0.731 1.00 0.00 N ATOM 446 CZ ARG A 701 12.581 -11.894 0.685 1.00 0.00 C ATOM 447 NH1 ARG A 701 11.455 -12.457 0.271 1.00 0.00 N ATOM 448 NH2 ARG A 701 13.603 -12.656 1.052 1.00 0.00 N ATOM 0 H ARG A 701 10.727 -6.037 1.579 1.00 0.00 H new ATOM 0 HA ARG A 701 10.678 -8.578 2.651 1.00 0.00 H new ATOM 0 HB2 ARG A 701 12.957 -6.802 1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 701 13.201 -8.479 2.162 1.00 0.00 H new ATOM 0 HG2 ARG A 701 11.254 -7.570 0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 701 12.902 -8.072 -0.310 1.00 0.00 H new ATOM 0 HD2 ARG A 701 10.768 -9.791 1.020 1.00 0.00 H new ATOM 0 HD3 ARG A 701 11.266 -9.914 -0.656 1.00 0.00 H new ATOM 0 HE ARG A 701 13.568 -10.169 1.054 1.00 0.00 H new ATOM 0 HH11 ARG A 701 10.668 -11.874 -0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 701 11.376 -13.473 0.237 1.00 0.00 H new ATOM 0 HH21 ARG A 701 14.472 -12.226 1.370 1.00 0.00 H new ATOM 0 HH22 ARG A 701 13.520 -13.672 1.016 1.00 0.00 H new ATOM 462 N VAL A 702 12.334 -6.440 4.553 1.00 0.00 N ATOM 463 CA VAL A 702 12.866 -6.234 5.895 1.00 0.00 C ATOM 464 C VAL A 702 11.825 -6.573 6.956 1.00 0.00 C ATOM 465 O VAL A 702 12.167 -6.961 8.074 1.00 0.00 O ATOM 466 CB VAL A 702 13.334 -4.781 6.096 1.00 0.00 C ATOM 467 CG1 VAL A 702 14.349 -4.394 5.031 1.00 0.00 C ATOM 468 CG2 VAL A 702 12.146 -3.832 6.082 1.00 0.00 C ATOM 0 H VAL A 702 12.398 -5.624 3.944 1.00 0.00 H new ATOM 0 HA VAL A 702 13.721 -6.901 6.003 1.00 0.00 H new ATOM 0 HB VAL A 702 13.819 -4.705 7.069 1.00 0.00 H new ATOM 0 HG11 VAL A 702 14.668 -3.364 5.190 1.00 0.00 H new ATOM 0 HG12 VAL A 702 15.213 -5.055 5.095 1.00 0.00 H new ATOM 0 HG13 VAL A 702 13.894 -4.485 4.045 1.00 0.00 H new ATOM 0 HG21 VAL A 702 12.495 -2.810 6.225 1.00 0.00 H new ATOM 0 HG22 VAL A 702 11.631 -3.908 5.125 1.00 0.00 H new ATOM 0 HG23 VAL A 702 11.459 -4.097 6.886 1.00 0.00 H new ATOM 478 N HIS A 703 10.554 -6.424 6.599 1.00 0.00 N ATOM 479 CA HIS A 703 9.462 -6.715 7.521 1.00 0.00 C ATOM 480 C HIS A 703 8.988 -8.157 7.364 1.00 0.00 C ATOM 481 O HIS A 703 9.243 -9.003 8.221 1.00 0.00 O ATOM 482 CB HIS A 703 8.296 -5.754 7.285 1.00 0.00 C ATOM 483 CG HIS A 703 8.667 -4.312 7.447 1.00 0.00 C ATOM 484 ND1 HIS A 703 9.030 -3.760 8.657 1.00 0.00 N ATOM 485 CD2 HIS A 703 8.731 -3.307 6.542 1.00 0.00 C ATOM 486 CE1 HIS A 703 9.299 -2.477 8.490 1.00 0.00 C ATOM 487 NE2 HIS A 703 9.126 -2.178 7.215 1.00 0.00 N ATOM 0 H HIS A 703 10.254 -6.104 5.678 1.00 0.00 H new ATOM 0 HA HIS A 703 9.833 -6.581 8.537 1.00 0.00 H new ATOM 0 HB2 HIS A 703 7.905 -5.910 6.279 1.00 0.00 H new ATOM 0 HB3 HIS A 703 7.491 -5.994 7.980 1.00 0.00 H new ATOM 0 HD2 HIS A 703 8.512 -3.380 5.487 1.00 0.00 H new ATOM 0 HE1 HIS A 703 9.608 -1.790 9.264 1.00 0.00 H new ATOM 0 HE2 HIS A 703 9.264 -1.257 6.798 1.00 0.00 H new