USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 262 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 696 HIS : no HD1:sc= -3.51! C(o=-4!,f=-6.4!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.505 K(o=-4,f=-4.7) USER MOD Set 2.1: A 663 CYS SG : rot 151:sc= -0.416 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.104 X(o=4.2,f=3.9) USER MOD Set 2.3: A 666 CYS SG : rot 71:sc= 1.48 USER MOD Set 2.4: A 683 CYS SG : rot -131:sc= 0.856 USER MOD Set 2.5: A 687 CYS SG : rot 64:sc= 2.14 USER MOD Set 3.1: A 674 CYS SG : rot 158:sc= 1.69 USER MOD Set 3.2: A 677 CYS SG : rot -68:sc= 1.44 USER MOD Set 3.3: A 679 THR OG1 : rot 79:sc= 0.173 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -1.99! K(o=1.4!,f=-2.1) USER MOD Set 3.5: A 699 CYS SG : rot 86:sc= 0.0559 USER MOD Single : A 662 SER OG : rot 31:sc= 0.239 USER MOD Single : A 669 LYS NZ :NH3+ -160:sc= -0.393 (180deg=-0.726) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 170:sc= -0.217 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 682 TYR OH : rot 180:sc= -0.69 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0258 USER MOD Single : A 688 GLN : amide:sc= -0.115 K(o=-0.12,f=-0.71) USER MOD Single : A 689 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.41) USER MOD Single : A 690 LYS NZ :NH3+ 180:sc=-0.00338 (180deg=-0.00338) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.739 -0.053 9.456 1.00 0.00 N ATOM 51 CA SER A 662 -3.973 1.186 9.527 1.00 0.00 C ATOM 52 C SER A 662 -3.321 1.498 8.185 1.00 0.00 C ATOM 53 O SER A 662 -3.041 0.594 7.397 1.00 0.00 O ATOM 54 CB SER A 662 -2.903 1.087 10.616 1.00 0.00 C ATOM 55 OG SER A 662 -3.443 0.562 11.817 1.00 0.00 O ATOM 0 HA SER A 662 -4.660 1.995 9.775 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.088 0.451 10.272 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.480 2.074 10.805 1.00 0.00 H new ATOM 0 HG SER A 662 -4.172 -0.057 11.605 1.00 0.00 H new ATOM 61 N CYS A 663 -3.079 2.779 7.925 1.00 0.00 N ATOM 62 CA CYS A 663 -2.458 3.203 6.676 1.00 0.00 C ATOM 63 C CYS A 663 -1.017 2.708 6.593 1.00 0.00 C ATOM 64 O CYS A 663 -0.229 2.899 7.520 1.00 0.00 O ATOM 65 CB CYS A 663 -2.493 4.728 6.563 1.00 0.00 C ATOM 66 SG CYS A 663 -2.071 5.367 4.925 1.00 0.00 S ATOM 0 H CYS A 663 -3.304 3.542 8.564 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.021 2.770 5.849 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.491 5.077 6.829 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.802 5.150 7.293 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.689 6.493 4.726 1.00 0.00 H new ATOM 71 N TRP A 664 -0.685 2.066 5.479 1.00 0.00 N ATOM 72 CA TRP A 664 0.658 1.532 5.269 1.00 0.00 C ATOM 73 C TRP A 664 1.727 2.614 5.420 1.00 0.00 C ATOM 74 O TRP A 664 2.902 2.306 5.620 1.00 0.00 O ATOM 75 CB TRP A 664 0.759 0.884 3.886 1.00 0.00 C ATOM 76 CG TRP A 664 -0.009 -0.398 3.778 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.201 -0.687 4.374 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.361 -1.563 3.031 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.597 -1.961 4.046 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.655 -2.521 3.222 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.451 -1.892 2.219 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.611 -3.782 2.631 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.493 -3.143 1.633 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.467 -4.074 1.841 1.00 0.00 C ATOM 0 H TRP A 664 -1.328 1.902 4.705 1.00 0.00 H new ATOM 0 HA TRP A 664 0.837 0.778 6.036 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.392 1.584 3.136 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.807 0.693 3.657 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.753 -0.012 5.011 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.453 -2.416 4.364 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.246 -1.181 2.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.399 -4.503 2.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.331 -3.407 1.004 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.528 -5.043 1.368 1.00 0.00 H new ATOM 95 N ASN A 665 1.324 3.880 5.323 1.00 0.00 N ATOM 96 CA ASN A 665 2.257 4.994 5.448 1.00 0.00 C ATOM 97 C ASN A 665 1.995 5.781 6.732 1.00 0.00 C ATOM 98 O ASN A 665 2.867 5.890 7.596 1.00 0.00 O ATOM 99 CB ASN A 665 2.141 5.911 4.225 1.00 0.00 C ATOM 100 CG ASN A 665 2.788 7.268 4.434 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.011 7.397 4.412 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.963 8.288 4.641 1.00 0.00 N ATOM 0 H ASN A 665 0.357 4.158 5.158 1.00 0.00 H new ATOM 0 HA ASN A 665 3.270 4.595 5.498 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.604 5.423 3.367 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.088 6.051 3.982 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.338 9.225 4.790 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.955 8.134 4.651 1.00 0.00 H new ATOM 109 N CYS A 666 0.803 6.362 6.829 1.00 0.00 N ATOM 110 CA CYS A 666 0.437 7.179 7.983 1.00 0.00 C ATOM 111 C CYS A 666 0.644 6.457 9.310 1.00 0.00 C ATOM 112 O CYS A 666 1.134 7.052 10.270 1.00 0.00 O ATOM 113 CB CYS A 666 -1.013 7.647 7.873 1.00 0.00 C ATOM 114 SG CYS A 666 -1.280 8.907 6.608 1.00 0.00 S ATOM 0 H CYS A 666 0.073 6.282 6.122 1.00 0.00 H new ATOM 0 HA CYS A 666 1.105 8.041 7.973 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.647 6.787 7.655 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.332 8.041 8.838 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.168 8.369 5.430 1.00 0.00 H new ATOM 119 N GLY A 667 0.268 5.182 9.377 1.00 0.00 N ATOM 120 CA GLY A 667 0.427 4.437 10.611 1.00 0.00 C ATOM 121 C GLY A 667 -0.705 4.687 11.593 1.00 0.00 C ATOM 122 O GLY A 667 -0.724 4.116 12.683 1.00 0.00 O ATOM 0 H GLY A 667 -0.141 4.656 8.604 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.478 3.372 10.384 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.374 4.710 11.077 1.00 0.00 H new ATOM 126 N ARG A 668 -1.651 5.542 11.208 1.00 0.00 N ATOM 127 CA ARG A 668 -2.786 5.863 12.065 1.00 0.00 C ATOM 128 C ARG A 668 -4.006 5.026 11.696 1.00 0.00 C ATOM 129 O ARG A 668 -4.401 4.125 12.436 1.00 0.00 O ATOM 130 CB ARG A 668 -3.121 7.353 11.966 1.00 0.00 C ATOM 131 CG ARG A 668 -3.362 8.011 13.317 1.00 0.00 C ATOM 132 CD ARG A 668 -4.824 8.392 13.501 1.00 0.00 C ATOM 133 NE ARG A 668 -5.177 8.539 14.911 1.00 0.00 N ATOM 134 CZ ARG A 668 -5.440 7.515 15.721 1.00 0.00 C ATOM 135 NH1 ARG A 668 -5.388 6.269 15.266 1.00 0.00 N ATOM 136 NH2 ARG A 668 -5.754 7.738 16.989 1.00 0.00 N ATOM 0 H ARG A 668 -1.652 6.023 10.309 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.510 5.628 13.093 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.304 7.868 11.460 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -4.009 7.477 11.346 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.060 7.331 14.113 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.739 8.901 13.405 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.024 9.327 12.978 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.457 7.630 13.046 1.00 0.00 H new ATOM 0 HE ARG A 668 -5.225 9.482 15.298 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -5.146 6.092 14.291 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -5.590 5.489 15.891 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -5.794 8.693 17.344 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -5.956 6.954 17.610 1.00 0.00 H new ATOM 150 N LYS A 669 -4.599 5.333 10.550 1.00 0.00 N ATOM 151 CA LYS A 669 -5.778 4.611 10.082 1.00 0.00 C ATOM 152 C LYS A 669 -5.916 4.703 8.565 1.00 0.00 C ATOM 153 O LYS A 669 -5.542 5.706 7.956 1.00 0.00 O ATOM 154 CB LYS A 669 -7.037 5.164 10.752 1.00 0.00 C ATOM 155 CG LYS A 669 -8.174 4.159 10.833 1.00 0.00 C ATOM 156 CD LYS A 669 -7.929 3.128 11.923 1.00 0.00 C ATOM 157 CE LYS A 669 -8.610 3.521 13.224 1.00 0.00 C ATOM 158 NZ LYS A 669 -7.995 4.735 13.828 1.00 0.00 N ATOM 0 H LYS A 669 -4.284 6.076 9.927 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.657 3.562 10.352 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.786 5.498 11.759 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.377 6.041 10.201 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.110 4.682 11.029 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.285 3.655 9.873 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.299 2.156 11.596 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -6.857 3.021 12.090 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.668 3.704 13.039 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -8.549 2.693 13.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -8.235 4.779 14.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -6.962 4.691 13.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -8.358 5.583 13.348 1.00 0.00 H new ATOM 172 N ALA A 670 -6.459 3.650 7.963 1.00 0.00 N ATOM 173 CA ALA A 670 -6.653 3.606 6.518 1.00 0.00 C ATOM 174 C ALA A 670 -8.073 3.168 6.172 1.00 0.00 C ATOM 175 O ALA A 670 -8.682 2.375 6.890 1.00 0.00 O ATOM 176 CB ALA A 670 -5.638 2.674 5.875 1.00 0.00 C ATOM 0 H ALA A 670 -6.773 2.814 8.455 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.503 4.611 6.124 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.796 2.652 4.797 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.630 3.032 6.087 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.759 1.669 6.280 1.00 0.00 H new ATOM 182 N SER A 671 -8.599 3.695 5.070 1.00 0.00 N ATOM 183 CA SER A 671 -9.951 3.361 4.633 1.00 0.00 C ATOM 184 C SER A 671 -9.960 2.832 3.199 1.00 0.00 C ATOM 185 O SER A 671 -10.788 1.991 2.846 1.00 0.00 O ATOM 186 CB SER A 671 -10.859 4.588 4.739 1.00 0.00 C ATOM 187 OG SER A 671 -11.130 4.906 6.093 1.00 0.00 O ATOM 0 H SER A 671 -8.110 4.354 4.464 1.00 0.00 H new ATOM 0 HA SER A 671 -10.327 2.574 5.287 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.384 5.439 4.250 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.794 4.399 4.212 1.00 0.00 H new ATOM 0 HG SER A 671 -11.711 5.694 6.134 1.00 0.00 H new ATOM 193 N GLU A 672 -9.044 3.334 2.377 1.00 0.00 N ATOM 194 CA GLU A 672 -8.962 2.913 0.983 1.00 0.00 C ATOM 195 C GLU A 672 -8.093 1.667 0.834 1.00 0.00 C ATOM 196 O GLU A 672 -7.178 1.434 1.624 1.00 0.00 O ATOM 197 CB GLU A 672 -8.400 4.044 0.120 1.00 0.00 C ATOM 198 CG GLU A 672 -9.271 5.289 0.104 1.00 0.00 C ATOM 199 CD GLU A 672 -10.049 5.441 -1.188 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.411 5.513 -2.259 1.00 0.00 O ATOM 201 OE2 GLU A 672 -11.296 5.486 -1.129 1.00 0.00 O ATOM 0 H GLU A 672 -8.351 4.030 2.651 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.970 2.671 0.646 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.408 4.310 0.485 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.277 3.684 -0.901 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -9.968 5.251 0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.644 6.168 0.252 1.00 0.00 H new ATOM 208 N THR A 673 -8.397 0.867 -0.184 1.00 0.00 N ATOM 209 CA THR A 673 -7.658 -0.364 -0.445 1.00 0.00 C ATOM 210 C THR A 673 -7.264 -0.463 -1.915 1.00 0.00 C ATOM 211 O THR A 673 -8.043 -0.111 -2.802 1.00 0.00 O ATOM 212 CB THR A 673 -8.495 -1.580 -0.046 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.975 -1.445 1.280 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.730 -2.884 -0.127 1.00 0.00 C ATOM 0 H THR A 673 -9.153 1.050 -0.844 1.00 0.00 H new ATOM 0 HA THR A 673 -6.748 -0.345 0.155 1.00 0.00 H new ATOM 0 HB THR A 673 -9.317 -1.614 -0.761 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.635 -2.146 1.462 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.381 -3.707 0.169 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.388 -3.042 -1.150 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.870 -2.843 0.541 1.00 0.00 H new ATOM 222 N CYS A 674 -6.049 -0.946 -2.169 1.00 0.00 N ATOM 223 CA CYS A 674 -5.550 -1.095 -3.534 1.00 0.00 C ATOM 224 C CYS A 674 -6.568 -1.805 -4.420 1.00 0.00 C ATOM 225 O CYS A 674 -6.967 -2.936 -4.142 1.00 0.00 O ATOM 226 CB CYS A 674 -4.231 -1.870 -3.533 1.00 0.00 C ATOM 227 SG CYS A 674 -3.413 -1.939 -5.145 1.00 0.00 S ATOM 0 H CYS A 674 -5.392 -1.241 -1.447 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.382 -0.097 -3.940 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.553 -1.411 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.420 -2.887 -3.190 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.145 -2.173 -4.979 1.00 0.00 H new ATOM 232 N SER A 675 -6.980 -1.138 -5.491 1.00 0.00 N ATOM 233 CA SER A 675 -7.947 -1.713 -6.419 1.00 0.00 C ATOM 234 C SER A 675 -7.278 -2.722 -7.353 1.00 0.00 C ATOM 235 O SER A 675 -7.953 -3.509 -8.015 1.00 0.00 O ATOM 236 CB SER A 675 -8.617 -0.608 -7.238 1.00 0.00 C ATOM 237 OG SER A 675 -9.878 -0.263 -6.691 1.00 0.00 O ATOM 0 H SER A 675 -6.661 -0.201 -5.738 1.00 0.00 H new ATOM 0 HA SER A 675 -8.705 -2.235 -5.836 1.00 0.00 H new ATOM 0 HB2 SER A 675 -7.974 0.272 -7.262 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.742 -0.940 -8.269 1.00 0.00 H new ATOM 0 HG SER A 675 -10.286 0.446 -7.231 1.00 0.00 H new ATOM 243 N GLY A 676 -5.948 -2.684 -7.409 1.00 0.00 N ATOM 244 CA GLY A 676 -5.216 -3.592 -8.275 1.00 0.00 C ATOM 245 C GLY A 676 -4.940 -4.940 -7.633 1.00 0.00 C ATOM 246 O GLY A 676 -4.884 -5.955 -8.327 1.00 0.00 O ATOM 0 H GLY A 676 -5.366 -2.042 -6.871 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.783 -3.744 -9.194 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.270 -3.131 -8.557 1.00 0.00 H new ATOM 250 N CYS A 677 -4.760 -4.963 -6.316 1.00 0.00 N ATOM 251 CA CYS A 677 -4.483 -6.215 -5.616 1.00 0.00 C ATOM 252 C CYS A 677 -5.458 -6.454 -4.460 1.00 0.00 C ATOM 253 O CYS A 677 -5.453 -7.526 -3.854 1.00 0.00 O ATOM 254 CB CYS A 677 -3.041 -6.234 -5.103 1.00 0.00 C ATOM 255 SG CYS A 677 -2.696 -5.027 -3.804 1.00 0.00 S ATOM 0 H CYS A 677 -4.800 -4.139 -5.716 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.619 -7.024 -6.334 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.816 -7.231 -4.725 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.368 -6.051 -5.940 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.761 -3.827 -4.299 1.00 0.00 H new ATOM 260 N ASN A 678 -6.295 -5.463 -4.154 1.00 0.00 N ATOM 261 CA ASN A 678 -7.268 -5.591 -3.072 1.00 0.00 C ATOM 262 C ASN A 678 -6.588 -5.936 -1.749 1.00 0.00 C ATOM 263 O ASN A 678 -7.199 -6.540 -0.867 1.00 0.00 O ATOM 264 CB ASN A 678 -8.305 -6.661 -3.418 1.00 0.00 C ATOM 265 CG ASN A 678 -9.436 -6.118 -4.267 1.00 0.00 C ATOM 266 OD1 ASN A 678 -10.113 -5.165 -3.884 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.648 -6.724 -5.429 1.00 0.00 N ATOM 0 H ASN A 678 -6.318 -4.566 -4.639 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.766 -4.628 -2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.816 -7.478 -3.949 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.714 -7.078 -2.497 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.396 -6.402 -6.043 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -9.062 -7.511 -5.708 1.00 0.00 H new ATOM 274 N THR A 679 -5.320 -5.557 -1.619 1.00 0.00 N ATOM 275 CA THR A 679 -4.562 -5.836 -0.404 1.00 0.00 C ATOM 276 C THR A 679 -4.100 -4.548 0.270 1.00 0.00 C ATOM 277 O THR A 679 -4.492 -4.251 1.399 1.00 0.00 O ATOM 278 CB THR A 679 -3.354 -6.717 -0.727 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.679 -7.669 -1.723 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.826 -7.471 0.475 1.00 0.00 C ATOM 0 H THR A 679 -4.797 -5.057 -2.338 1.00 0.00 H new ATOM 0 HA THR A 679 -5.220 -6.364 0.287 1.00 0.00 H new ATOM 0 HB THR A 679 -2.581 -6.032 -1.075 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.665 -7.239 -2.603 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.970 -8.077 0.177 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.519 -6.762 1.243 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.608 -8.119 0.871 1.00 0.00 H new ATOM 288 N ALA A 680 -3.262 -3.787 -0.428 1.00 0.00 N ATOM 289 CA ALA A 680 -2.740 -2.530 0.101 1.00 0.00 C ATOM 290 C ALA A 680 -3.862 -1.644 0.634 1.00 0.00 C ATOM 291 O ALA A 680 -4.976 -1.653 0.110 1.00 0.00 O ATOM 292 CB ALA A 680 -1.946 -1.797 -0.971 1.00 0.00 C ATOM 0 H ALA A 680 -2.929 -4.019 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.077 -2.764 0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.562 -0.862 -0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.113 -2.420 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.594 -1.584 -1.822 1.00 0.00 H new ATOM 298 N ARG A 681 -3.561 -0.881 1.680 1.00 0.00 N ATOM 299 CA ARG A 681 -4.543 0.011 2.286 1.00 0.00 C ATOM 300 C ARG A 681 -3.953 1.400 2.505 1.00 0.00 C ATOM 301 O ARG A 681 -2.783 1.538 2.861 1.00 0.00 O ATOM 302 CB ARG A 681 -5.030 -0.562 3.619 1.00 0.00 C ATOM 303 CG ARG A 681 -5.823 -1.851 3.476 1.00 0.00 C ATOM 304 CD ARG A 681 -7.268 -1.672 3.914 1.00 0.00 C ATOM 305 NE ARG A 681 -8.023 -2.920 3.834 1.00 0.00 N ATOM 306 CZ ARG A 681 -7.958 -3.885 4.749 1.00 0.00 C ATOM 307 NH1 ARG A 681 -7.173 -3.751 5.811 1.00 0.00 N ATOM 308 NH2 ARG A 681 -8.678 -4.988 4.601 1.00 0.00 N ATOM 0 H ARG A 681 -2.644 -0.863 2.126 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.388 0.097 1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.169 -0.745 4.262 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.650 0.182 4.120 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -5.795 -2.182 2.438 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.356 -2.634 4.073 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.293 -1.298 4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.746 -0.918 3.288 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.636 -3.060 3.031 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -6.615 -2.905 5.930 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -7.128 -4.494 6.509 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -9.282 -5.097 3.786 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -8.628 -5.727 5.302 1.00 0.00 H new ATOM 322 N TYR A 682 -4.769 2.428 2.296 1.00 0.00 N ATOM 323 CA TYR A 682 -4.326 3.806 2.474 1.00 0.00 C ATOM 324 C TYR A 682 -5.486 4.694 2.911 1.00 0.00 C ATOM 325 O TYR A 682 -6.650 4.298 2.835 1.00 0.00 O ATOM 326 CB TYR A 682 -3.719 4.341 1.176 1.00 0.00 C ATOM 327 CG TYR A 682 -2.523 3.549 0.697 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.275 3.716 1.282 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.644 2.631 -0.340 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.179 2.994 0.847 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.553 1.905 -0.780 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.324 2.090 -0.184 1.00 0.00 C ATOM 333 OH TYR A 682 0.764 1.368 -0.619 1.00 0.00 O ATOM 0 H TYR A 682 -5.741 2.333 2.003 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.565 3.821 3.254 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.483 4.336 0.398 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.421 5.379 1.324 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.158 4.422 2.091 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.605 2.483 -0.809 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.785 3.137 1.312 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.663 1.196 -1.587 1.00 0.00 H new ATOM 0 HH TYR A 682 0.492 0.775 -1.350 1.00 0.00 H new ATOM 343 N CYS A 683 -5.157 5.897 3.371 1.00 0.00 N ATOM 344 CA CYS A 683 -6.167 6.847 3.825 1.00 0.00 C ATOM 345 C CYS A 683 -6.534 7.842 2.723 1.00 0.00 C ATOM 346 O CYS A 683 -7.552 8.529 2.814 1.00 0.00 O ATOM 347 CB CYS A 683 -5.670 7.599 5.059 1.00 0.00 C ATOM 348 SG CYS A 683 -4.264 8.687 4.740 1.00 0.00 S ATOM 0 H CYS A 683 -4.198 6.237 3.439 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.062 6.281 4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.490 8.191 5.465 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.390 6.875 5.824 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.339 8.473 5.628 1.00 0.00 H new ATOM 353 N GLY A 684 -5.702 7.923 1.687 1.00 0.00 N ATOM 354 CA GLY A 684 -5.971 8.848 0.600 1.00 0.00 C ATOM 355 C GLY A 684 -5.233 8.490 -0.676 1.00 0.00 C ATOM 356 O GLY A 684 -4.457 7.536 -0.708 1.00 0.00 O ATOM 0 H GLY A 684 -4.852 7.369 1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.043 8.865 0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.687 9.855 0.908 1.00 0.00 H new ATOM 360 N SER A 685 -5.481 9.261 -1.732 1.00 0.00 N ATOM 361 CA SER A 685 -4.841 9.028 -3.021 1.00 0.00 C ATOM 362 C SER A 685 -3.345 9.323 -2.957 1.00 0.00 C ATOM 363 O SER A 685 -2.537 8.600 -3.540 1.00 0.00 O ATOM 364 CB SER A 685 -5.495 9.893 -4.101 1.00 0.00 C ATOM 365 OG SER A 685 -5.714 11.213 -3.634 1.00 0.00 O ATOM 0 H SER A 685 -6.122 10.054 -1.719 1.00 0.00 H new ATOM 0 HA SER A 685 -4.972 7.976 -3.274 1.00 0.00 H new ATOM 0 HB2 SER A 685 -4.859 9.918 -4.986 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.443 9.448 -4.402 1.00 0.00 H new ATOM 0 HG SER A 685 -6.131 11.746 -4.343 1.00 0.00 H new ATOM 371 N PHE A 686 -2.982 10.388 -2.249 1.00 0.00 N ATOM 372 CA PHE A 686 -1.580 10.772 -2.116 1.00 0.00 C ATOM 373 C PHE A 686 -0.781 9.661 -1.443 1.00 0.00 C ATOM 374 O PHE A 686 0.303 9.298 -1.900 1.00 0.00 O ATOM 375 CB PHE A 686 -1.455 12.074 -1.319 1.00 0.00 C ATOM 376 CG PHE A 686 -1.854 11.944 0.125 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.188 11.985 0.496 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.892 11.784 1.111 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.556 11.868 1.824 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.254 11.666 2.438 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.588 11.708 2.796 1.00 0.00 C ATOM 0 H PHE A 686 -3.636 10.999 -1.760 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.173 10.934 -3.114 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.424 12.423 -1.371 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.074 12.838 -1.790 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.949 12.110 -0.260 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.152 11.751 0.838 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.599 11.902 2.101 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.495 11.541 3.196 1.00 0.00 H new ATOM 0 HZ PHE A 686 -2.873 11.616 3.834 1.00 0.00 H new ATOM 391 N CYS A 687 -1.323 9.127 -0.355 1.00 0.00 N ATOM 392 CA CYS A 687 -0.664 8.057 0.383 1.00 0.00 C ATOM 393 C CYS A 687 -0.424 6.847 -0.513 1.00 0.00 C ATOM 394 O CYS A 687 0.613 6.190 -0.420 1.00 0.00 O ATOM 395 CB CYS A 687 -1.506 7.650 1.592 1.00 0.00 C ATOM 396 SG CYS A 687 -1.122 8.576 3.094 1.00 0.00 S ATOM 0 H CYS A 687 -2.219 9.418 0.036 1.00 0.00 H new ATOM 0 HA CYS A 687 0.301 8.429 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.560 7.787 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.359 6.587 1.784 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.414 9.830 2.917 1.00 0.00 H new ATOM 401 N GLN A 688 -1.384 6.566 -1.386 1.00 0.00 N ATOM 402 CA GLN A 688 -1.271 5.443 -2.306 1.00 0.00 C ATOM 403 C GLN A 688 -0.210 5.726 -3.363 1.00 0.00 C ATOM 404 O GLN A 688 0.491 4.820 -3.810 1.00 0.00 O ATOM 405 CB GLN A 688 -2.617 5.164 -2.976 1.00 0.00 C ATOM 406 CG GLN A 688 -2.796 3.717 -3.403 1.00 0.00 C ATOM 407 CD GLN A 688 -2.649 3.527 -4.900 1.00 0.00 C ATOM 408 OE1 GLN A 688 -1.571 3.728 -5.459 1.00 0.00 O ATOM 409 NE2 GLN A 688 -3.735 3.138 -5.557 1.00 0.00 N ATOM 0 H GLN A 688 -2.248 7.100 -1.475 1.00 0.00 H new ATOM 0 HA GLN A 688 -0.973 4.562 -1.737 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.418 5.433 -2.288 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.718 5.807 -3.850 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -2.062 3.097 -2.888 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -3.781 3.370 -3.092 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -4.608 2.983 -5.053 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -3.696 2.994 -6.566 1.00 0.00 H new ATOM 418 N HIS A 689 -0.097 6.992 -3.755 1.00 0.00 N ATOM 419 CA HIS A 689 0.881 7.399 -4.758 1.00 0.00 C ATOM 420 C HIS A 689 2.295 7.350 -4.190 1.00 0.00 C ATOM 421 O HIS A 689 3.235 6.942 -4.872 1.00 0.00 O ATOM 422 CB HIS A 689 0.569 8.808 -5.263 1.00 0.00 C ATOM 423 CG HIS A 689 -0.505 8.845 -6.305 1.00 0.00 C ATOM 424 ND1 HIS A 689 -0.691 7.840 -7.232 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.455 9.775 -6.566 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.708 8.149 -8.016 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.189 9.318 -7.633 1.00 0.00 N ATOM 0 H HIS A 689 -0.671 7.754 -3.393 1.00 0.00 H new ATOM 0 HA HIS A 689 0.820 6.701 -5.593 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.267 9.429 -4.420 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.478 9.248 -5.674 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.607 10.703 -6.034 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.083 7.548 -8.831 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -2.978 9.803 -8.061 1.00 0.00 H new ATOM 436 N LYS A 690 2.440 7.768 -2.936 1.00 0.00 N ATOM 437 CA LYS A 690 3.741 7.768 -2.278 1.00 0.00 C ATOM 438 C LYS A 690 4.257 6.344 -2.110 1.00 0.00 C ATOM 439 O LYS A 690 5.437 6.069 -2.329 1.00 0.00 O ATOM 440 CB LYS A 690 3.647 8.456 -0.913 1.00 0.00 C ATOM 441 CG LYS A 690 3.534 9.968 -1.003 1.00 0.00 C ATOM 442 CD LYS A 690 3.407 10.601 0.374 1.00 0.00 C ATOM 443 CE LYS A 690 2.738 11.965 0.300 1.00 0.00 C ATOM 444 NZ LYS A 690 2.426 12.504 1.653 1.00 0.00 N ATOM 0 H LYS A 690 1.674 8.110 -2.357 1.00 0.00 H new ATOM 0 HA LYS A 690 4.441 8.320 -2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.781 8.066 -0.377 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.528 8.200 -0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.411 10.370 -1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.667 10.234 -1.608 1.00 0.00 H new ATOM 0 HD2 LYS A 690 2.829 9.946 1.025 1.00 0.00 H new ATOM 0 HD3 LYS A 690 4.396 10.703 0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.390 12.661 -0.227 1.00 0.00 H new ATOM 0 HE3 LYS A 690 1.819 11.888 -0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 1.971 13.435 1.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 1.783 11.852 2.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 3.306 12.602 2.199 1.00 0.00 H new ATOM 458 N ASP A 691 3.362 5.441 -1.724 1.00 0.00 N ATOM 459 CA ASP A 691 3.719 4.042 -1.529 1.00 0.00 C ATOM 460 C ASP A 691 3.608 3.261 -2.838 1.00 0.00 C ATOM 461 O ASP A 691 4.156 2.167 -2.965 1.00 0.00 O ATOM 462 CB ASP A 691 2.820 3.407 -0.466 1.00 0.00 C ATOM 463 CG ASP A 691 3.118 3.926 0.927 1.00 0.00 C ATOM 464 OD1 ASP A 691 2.929 5.138 1.161 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.539 3.120 1.782 1.00 0.00 O ATOM 0 H ASP A 691 2.382 5.655 -1.540 1.00 0.00 H new ATOM 0 HA ASP A 691 4.754 4.003 -1.191 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.777 3.607 -0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.950 2.325 -0.483 1.00 0.00 H new ATOM 470 N TRP A 692 2.886 3.826 -3.804 1.00 0.00 N ATOM 471 CA TRP A 692 2.687 3.185 -5.100 1.00 0.00 C ATOM 472 C TRP A 692 4.015 2.781 -5.738 1.00 0.00 C ATOM 473 O TRP A 692 4.145 1.670 -6.252 1.00 0.00 O ATOM 474 CB TRP A 692 1.899 4.130 -6.020 1.00 0.00 C ATOM 475 CG TRP A 692 2.211 3.991 -7.483 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.522 5.003 -8.342 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.239 2.785 -8.255 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.743 4.505 -9.602 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.576 3.144 -9.576 1.00 0.00 C ATOM 480 CE3 TRP A 692 2.015 1.437 -7.961 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.693 2.205 -10.597 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.131 0.506 -8.976 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.467 0.893 -10.280 1.00 0.00 C ATOM 0 H TRP A 692 2.427 4.732 -3.711 1.00 0.00 H new ATOM 0 HA TRP A 692 2.115 2.269 -4.951 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.834 3.954 -5.872 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.097 5.158 -5.717 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.585 6.046 -8.070 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.991 5.057 -10.423 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.756 1.128 -6.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.953 2.501 -11.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.960 -0.538 -8.760 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.549 0.141 -11.051 1.00 0.00 H new ATOM 494 N GLU A 693 5.000 3.674 -5.712 1.00 0.00 N ATOM 495 CA GLU A 693 6.299 3.369 -6.303 1.00 0.00 C ATOM 496 C GLU A 693 6.880 2.099 -5.689 1.00 0.00 C ATOM 497 O GLU A 693 7.321 1.200 -6.402 1.00 0.00 O ATOM 498 CB GLU A 693 7.264 4.538 -6.098 1.00 0.00 C ATOM 499 CG GLU A 693 8.298 4.674 -7.205 1.00 0.00 C ATOM 500 CD GLU A 693 9.442 5.593 -6.823 1.00 0.00 C ATOM 501 OE1 GLU A 693 10.216 5.230 -5.912 1.00 0.00 O ATOM 502 OE2 GLU A 693 9.565 6.675 -7.436 1.00 0.00 O ATOM 0 H GLU A 693 4.926 4.602 -5.295 1.00 0.00 H new ATOM 0 HA GLU A 693 6.161 3.209 -7.372 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.692 5.463 -6.031 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.778 4.411 -5.145 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.694 3.689 -7.450 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.814 5.056 -8.104 1.00 0.00 H new ATOM 509 N LYS A 694 6.844 2.021 -4.363 1.00 0.00 N ATOM 510 CA LYS A 694 7.330 0.849 -3.645 1.00 0.00 C ATOM 511 C LYS A 694 6.386 -0.332 -3.849 1.00 0.00 C ATOM 512 O LYS A 694 6.814 -1.485 -3.915 1.00 0.00 O ATOM 513 CB LYS A 694 7.467 1.157 -2.153 1.00 0.00 C ATOM 514 CG LYS A 694 8.527 2.200 -1.842 1.00 0.00 C ATOM 515 CD LYS A 694 9.271 1.874 -0.556 1.00 0.00 C ATOM 516 CE LYS A 694 9.535 3.124 0.268 1.00 0.00 C ATOM 517 NZ LYS A 694 9.483 2.844 1.730 1.00 0.00 N ATOM 0 H LYS A 694 6.481 2.760 -3.761 1.00 0.00 H new ATOM 0 HA LYS A 694 8.311 0.586 -4.042 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.506 1.503 -1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.708 0.237 -1.621 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.235 2.258 -2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.059 3.181 -1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.689 1.165 0.033 1.00 0.00 H new ATOM 0 HD3 LYS A 694 10.217 1.388 -0.795 1.00 0.00 H new ATOM 0 HE2 LYS A 694 10.513 3.529 0.010 1.00 0.00 H new ATOM 0 HE3 LYS A 694 8.798 3.887 0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 9.668 3.721 2.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 8.541 2.481 1.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.204 2.135 1.973 1.00 0.00 H new ATOM 531 N HIS A 695 5.094 -0.030 -3.917 1.00 0.00 N ATOM 532 CA HIS A 695 4.062 -1.048 -4.078 1.00 0.00 C ATOM 533 C HIS A 695 4.248 -1.867 -5.352 1.00 0.00 C ATOM 534 O HIS A 695 3.887 -3.043 -5.396 1.00 0.00 O ATOM 535 CB HIS A 695 2.682 -0.390 -4.085 1.00 0.00 C ATOM 536 CG HIS A 695 1.564 -1.341 -3.792 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.686 -2.440 -2.972 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.282 -1.340 -4.232 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.499 -3.061 -2.939 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.388 -2.434 -3.688 1.00 0.00 N ATOM 0 H HIS A 695 4.734 0.923 -3.862 1.00 0.00 H new ATOM 0 HA HIS A 695 4.147 -1.733 -3.234 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.668 0.413 -3.348 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.512 0.069 -5.059 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.530 -2.730 -2.478 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.151 -0.608 -4.898 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.295 -3.958 -2.373 1.00 0.00 H new ATOM 548 N HIS A 696 4.801 -1.248 -6.389 1.00 0.00 N ATOM 549 CA HIS A 696 5.017 -1.936 -7.658 1.00 0.00 C ATOM 550 C HIS A 696 5.998 -3.104 -7.511 1.00 0.00 C ATOM 551 O HIS A 696 6.140 -3.917 -8.423 1.00 0.00 O ATOM 552 CB HIS A 696 5.513 -0.946 -8.723 1.00 0.00 C ATOM 553 CG HIS A 696 7.006 -0.804 -8.792 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.826 -0.917 -7.689 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.824 -0.559 -9.843 1.00 0.00 C ATOM 556 CE1 HIS A 696 9.083 -0.746 -8.057 1.00 0.00 C ATOM 557 NE2 HIS A 696 9.109 -0.528 -9.359 1.00 0.00 N ATOM 0 H HIS A 696 5.107 -0.275 -6.377 1.00 0.00 H new ATOM 0 HA HIS A 696 4.061 -2.351 -7.977 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.145 -1.266 -9.698 1.00 0.00 H new ATOM 0 HB3 HIS A 696 5.076 0.032 -8.523 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.522 -0.415 -10.870 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.943 -0.779 -7.404 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.948 -0.363 -9.915 1.00 0.00 H new ATOM 566 N HIS A 697 6.664 -3.189 -6.362 1.00 0.00 N ATOM 567 CA HIS A 697 7.615 -4.266 -6.112 1.00 0.00 C ATOM 568 C HIS A 697 6.895 -5.583 -5.840 1.00 0.00 C ATOM 569 O HIS A 697 7.367 -6.650 -6.231 1.00 0.00 O ATOM 570 CB HIS A 697 8.518 -3.914 -4.927 1.00 0.00 C ATOM 571 CG HIS A 697 9.682 -3.049 -5.298 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.588 -3.386 -6.281 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.088 -1.852 -4.809 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.501 -2.436 -6.381 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.220 -1.494 -5.500 1.00 0.00 N ATOM 0 H HIS A 697 6.563 -2.527 -5.593 1.00 0.00 H new ATOM 0 HA HIS A 697 8.227 -4.386 -7.006 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.925 -3.405 -4.167 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.889 -4.835 -4.477 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.611 -1.286 -4.023 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.335 -2.431 -7.067 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.757 -0.639 -5.356 1.00 0.00 H new ATOM 584 N ILE A 698 5.756 -5.505 -5.155 1.00 0.00 N ATOM 585 CA ILE A 698 4.984 -6.698 -4.823 1.00 0.00 C ATOM 586 C ILE A 698 3.597 -6.686 -5.467 1.00 0.00 C ATOM 587 O ILE A 698 2.816 -7.619 -5.280 1.00 0.00 O ATOM 588 CB ILE A 698 4.820 -6.849 -3.298 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.084 -5.641 -2.716 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.178 -7.022 -2.634 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.675 -5.953 -2.260 1.00 0.00 C ATOM 0 H ILE A 698 5.349 -4.631 -4.821 1.00 0.00 H new ATOM 0 HA ILE A 698 5.547 -7.543 -5.219 1.00 0.00 H new ATOM 0 HB ILE A 698 4.224 -7.740 -3.099 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.653 -5.252 -1.871 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.048 -4.852 -3.467 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.046 -7.127 -1.557 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.665 -7.914 -3.029 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.797 -6.149 -2.840 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.214 -5.050 -1.859 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.090 -6.314 -3.106 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.704 -6.720 -1.486 1.00 0.00 H new ATOM 603 N CYS A 699 3.289 -5.632 -6.220 1.00 0.00 N ATOM 604 CA CYS A 699 1.990 -5.523 -6.875 1.00 0.00 C ATOM 605 C CYS A 699 2.107 -5.796 -8.371 1.00 0.00 C ATOM 606 O CYS A 699 3.198 -5.742 -8.938 1.00 0.00 O ATOM 607 CB CYS A 699 1.393 -4.133 -6.643 1.00 0.00 C ATOM 608 SG CYS A 699 -0.399 -4.051 -6.876 1.00 0.00 S ATOM 0 H CYS A 699 3.917 -4.847 -6.390 1.00 0.00 H new ATOM 0 HA CYS A 699 1.329 -6.273 -6.440 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.632 -3.811 -5.629 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.870 -3.426 -7.322 1.00 0.00 H new ATOM 0 HG CYS A 699 -0.996 -4.383 -5.770 1.00 0.00 H new