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= -3.04! C(o=-3.1!,f=-6.4!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.0382 K(o=-3.1,f=-3.7) USER MOD Set 2.1: A 663 CYS SG : rot 151:sc= -0.28 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0946 X(o=4.2,f=3.9) USER MOD Set 2.3: A 666 CYS SG : rot 69:sc= 1.59 USER MOD Set 2.4: A 683 CYS SG : rot -134:sc= 0.952 USER MOD Set 2.5: A 687 CYS SG : rot 72:sc= 1.85 USER MOD Set 3.1: A 674 CYS SG : rot 158:sc= 1.67 USER MOD Set 3.2: A 677 CYS SG : rot -68:sc= 1.68 USER MOD Set 3.3: A 679 THR OG1 : rot 79:sc= 0.255 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -2.18! K(o=1.5!,f=-2.1) USER MOD Set 3.5: A 699 CYS SG : rot 95:sc= 0.0405 USER MOD Single : A 662 SER OG : rot -49:sc= 0.307 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 180:sc= 0 USER MOD Single : A 675 SER OG : rot -28:sc= 0.0461 USER MOD Single : A 678 ASN : amide:sc= -0.508 K(o=-0.51,f=0) USER MOD Single : A 682 TYR OH : rot 180:sc= 0 USER MOD Single : A 685 SER OG : rot 180:sc= -0.0395 USER MOD Single : A 688 GLN : amide:sc= -0.154 K(o=-0.15,f=-1.1) USER MOD Single : A 689 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 690 LYS NZ :NH3+ 151:sc= -0.163 (180deg=-0.792) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -5.021 0.110 9.342 1.00 0.00 N ATOM 51 CA SER A 662 -4.037 1.175 9.506 1.00 0.00 C ATOM 52 C SER A 662 -3.361 1.494 8.177 1.00 0.00 C ATOM 53 O SER A 662 -3.080 0.595 7.384 1.00 0.00 O ATOM 54 CB SER A 662 -2.987 0.774 10.542 1.00 0.00 C ATOM 55 OG SER A 662 -3.403 1.123 11.851 1.00 0.00 O ATOM 0 HA SER A 662 -4.557 2.067 9.855 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.810 -0.300 10.488 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.041 1.265 10.315 1.00 0.00 H new ATOM 0 HG SER A 662 -3.706 2.055 11.860 1.00 0.00 H new ATOM 61 N CYS A 663 -3.101 2.775 7.933 1.00 0.00 N ATOM 62 CA CYS A 663 -2.458 3.204 6.696 1.00 0.00 C ATOM 63 C CYS A 663 -1.015 2.715 6.635 1.00 0.00 C ATOM 64 O CYS A 663 -0.242 2.905 7.575 1.00 0.00 O ATOM 65 CB CYS A 663 -2.497 4.729 6.590 1.00 0.00 C ATOM 66 SG CYS A 663 -2.047 5.379 4.962 1.00 0.00 S ATOM 0 H CYS A 663 -3.326 3.534 8.576 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.003 2.770 5.858 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.501 5.073 6.840 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.822 5.150 7.335 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.664 6.505 4.758 1.00 0.00 H new ATOM 71 N TRP A 664 -0.660 2.076 5.524 1.00 0.00 N ATOM 72 CA TRP A 664 0.687 1.548 5.335 1.00 0.00 C ATOM 73 C TRP A 664 1.750 2.635 5.497 1.00 0.00 C ATOM 74 O TRP A 664 2.924 2.331 5.710 1.00 0.00 O ATOM 75 CB TRP A 664 0.811 0.897 3.956 1.00 0.00 C ATOM 76 CG TRP A 664 0.045 -0.387 3.840 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.125 -0.698 4.467 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.396 -1.532 3.053 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.526 -1.964 4.120 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.609 -2.498 3.252 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.461 -1.832 2.198 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.578 -3.743 2.628 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.489 -3.068 1.579 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.476 -4.009 1.797 1.00 0.00 C ATOM 0 H TRP A 664 -1.289 1.911 4.738 1.00 0.00 H new ATOM 0 HA TRP A 664 0.857 0.798 6.107 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.455 1.595 3.198 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.863 0.706 3.744 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.659 -0.043 5.139 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.369 -2.431 4.454 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.247 -1.112 2.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.358 -4.472 2.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.306 -3.311 0.916 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.527 -4.966 1.299 1.00 0.00 H new ATOM 95 N ASN A 665 1.343 3.897 5.392 1.00 0.00 N ATOM 96 CA ASN A 665 2.271 5.016 5.526 1.00 0.00 C ATOM 97 C ASN A 665 1.998 5.800 6.810 1.00 0.00 C ATOM 98 O ASN A 665 2.862 5.907 7.680 1.00 0.00 O ATOM 99 CB ASN A 665 2.156 5.935 4.303 1.00 0.00 C ATOM 100 CG ASN A 665 2.796 7.295 4.520 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.016 7.441 4.442 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.970 8.298 4.795 1.00 0.00 N ATOM 0 H ASN A 665 0.376 4.170 5.214 1.00 0.00 H new ATOM 0 HA ASN A 665 3.286 4.622 5.582 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.626 5.451 3.447 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.103 6.070 4.055 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.340 9.235 4.951 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.965 8.131 4.850 1.00 0.00 H new ATOM 109 N CYS A 666 0.804 6.376 6.900 1.00 0.00 N ATOM 110 CA CYS A 666 0.425 7.189 8.052 1.00 0.00 C ATOM 111 C CYS A 666 0.652 6.473 9.380 1.00 0.00 C ATOM 112 O CYS A 666 1.193 7.059 10.316 1.00 0.00 O ATOM 113 CB CYS A 666 -1.034 7.629 7.946 1.00 0.00 C ATOM 114 SG CYS A 666 -1.323 8.906 6.705 1.00 0.00 S ATOM 0 H CYS A 666 0.079 6.295 6.187 1.00 0.00 H new ATOM 0 HA CYS A 666 1.074 8.065 8.038 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.649 6.761 7.710 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.364 7.998 8.917 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.153 8.404 5.518 1.00 0.00 H new ATOM 119 N GLY A 667 0.239 5.210 9.471 1.00 0.00 N ATOM 120 CA GLY A 667 0.417 4.471 10.706 1.00 0.00 C ATOM 121 C GLY A 667 -0.729 4.676 11.683 1.00 0.00 C ATOM 122 O GLY A 667 -0.737 4.094 12.767 1.00 0.00 O ATOM 0 H GLY A 667 -0.212 4.691 8.717 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.510 3.409 10.479 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.350 4.779 11.177 1.00 0.00 H new ATOM 126 N ARG A 668 -1.701 5.502 11.299 1.00 0.00 N ATOM 127 CA ARG A 668 -2.852 5.775 12.155 1.00 0.00 C ATOM 128 C ARG A 668 -4.054 4.936 11.739 1.00 0.00 C ATOM 129 O ARG A 668 -4.402 3.959 12.401 1.00 0.00 O ATOM 130 CB ARG A 668 -3.214 7.260 12.112 1.00 0.00 C ATOM 131 CG ARG A 668 -2.127 8.168 12.659 1.00 0.00 C ATOM 132 CD ARG A 668 -1.290 8.761 11.540 1.00 0.00 C ATOM 133 NE ARG A 668 -0.837 10.115 11.852 1.00 0.00 N ATOM 134 CZ ARG A 668 0.207 10.702 11.270 1.00 0.00 C ATOM 135 NH1 ARG A 668 0.905 10.062 10.340 1.00 0.00 N ATOM 136 NH2 ARG A 668 0.552 11.934 11.617 1.00 0.00 N ATOM 0 H ARG A 668 -1.714 5.992 10.404 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.579 5.506 13.176 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -3.428 7.543 11.081 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -4.129 7.419 12.682 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.579 8.970 13.242 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -1.486 7.604 13.336 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -0.425 8.123 11.357 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -1.874 8.777 10.620 1.00 0.00 H new ATOM 0 HE ARG A 668 -1.351 10.642 12.558 1.00 0.00 H new ATOM 0 HH11 ARG A 668 0.643 9.115 10.067 1.00 0.00 H new ATOM 0 HH12 ARG A 668 1.704 10.517 9.898 1.00 0.00 H new ATOM 0 HH21 ARG A 668 0.018 12.432 12.329 1.00 0.00 H new ATOM 0 HH22 ARG A 668 1.352 12.384 11.172 1.00 0.00 H new ATOM 150 N LYS A 669 -4.688 5.329 10.642 1.00 0.00 N ATOM 151 CA LYS A 669 -5.858 4.616 10.141 1.00 0.00 C ATOM 152 C LYS A 669 -5.973 4.724 8.623 1.00 0.00 C ATOM 153 O LYS A 669 -5.587 5.732 8.029 1.00 0.00 O ATOM 154 CB LYS A 669 -7.128 5.159 10.798 1.00 0.00 C ATOM 155 CG LYS A 669 -8.188 4.097 11.046 1.00 0.00 C ATOM 156 CD LYS A 669 -7.879 3.284 12.292 1.00 0.00 C ATOM 157 CE LYS A 669 -8.995 2.301 12.606 1.00 0.00 C ATOM 158 NZ LYS A 669 -9.064 1.982 14.059 1.00 0.00 N ATOM 0 H LYS A 669 -4.413 6.136 10.082 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.739 3.563 10.396 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.865 5.626 11.747 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.549 5.940 10.165 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.163 4.572 11.153 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.249 3.434 10.183 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -6.944 2.742 12.151 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -7.734 3.955 13.139 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.948 2.718 12.281 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -8.839 1.383 12.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -9.838 1.309 14.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -8.164 1.560 14.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -9.238 2.854 14.598 1.00 0.00 H new ATOM 172 N ALA A 670 -6.513 3.678 8.006 1.00 0.00 N ATOM 173 CA ALA A 670 -6.693 3.646 6.559 1.00 0.00 C ATOM 174 C ALA A 670 -8.098 3.175 6.196 1.00 0.00 C ATOM 175 O ALA A 670 -8.701 2.379 6.916 1.00 0.00 O ATOM 176 CB ALA A 670 -5.648 2.747 5.915 1.00 0.00 C ATOM 0 H ALA A 670 -6.835 2.838 8.488 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.565 4.659 6.177 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.795 2.733 4.835 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.652 3.128 6.140 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.747 1.735 6.307 1.00 0.00 H new ATOM 182 N SER A 671 -8.617 3.675 5.079 1.00 0.00 N ATOM 183 CA SER A 671 -9.957 3.307 4.628 1.00 0.00 C ATOM 184 C SER A 671 -9.945 2.788 3.191 1.00 0.00 C ATOM 185 O SER A 671 -10.766 1.950 2.819 1.00 0.00 O ATOM 186 CB SER A 671 -10.899 4.506 4.738 1.00 0.00 C ATOM 187 OG SER A 671 -10.192 5.725 4.588 1.00 0.00 O ATOM 0 H SER A 671 -8.133 4.334 4.470 1.00 0.00 H new ATOM 0 HA SER A 671 -10.313 2.504 5.273 1.00 0.00 H new ATOM 0 HB2 SER A 671 -11.674 4.435 3.975 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.402 4.490 5.705 1.00 0.00 H new ATOM 0 HG SER A 671 -10.817 6.477 4.661 1.00 0.00 H new ATOM 193 N GLU A 672 -9.017 3.297 2.385 1.00 0.00 N ATOM 194 CA GLU A 672 -8.916 2.887 0.988 1.00 0.00 C ATOM 195 C GLU A 672 -8.046 1.641 0.839 1.00 0.00 C ATOM 196 O GLU A 672 -7.128 1.411 1.625 1.00 0.00 O ATOM 197 CB GLU A 672 -8.344 4.025 0.142 1.00 0.00 C ATOM 198 CG GLU A 672 -9.069 5.347 0.334 1.00 0.00 C ATOM 199 CD GLU A 672 -8.567 6.427 -0.606 1.00 0.00 C ATOM 200 OE1 GLU A 672 -7.336 6.523 -0.797 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.405 7.176 -1.151 1.00 0.00 O ATOM 0 H GLU A 672 -8.327 3.991 2.674 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.919 2.647 0.637 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.291 4.158 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.390 3.744 -0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.137 5.199 0.174 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.944 5.680 1.364 1.00 0.00 H new ATOM 208 N THR A 673 -8.354 0.841 -0.178 1.00 0.00 N ATOM 209 CA THR A 673 -7.614 -0.388 -0.444 1.00 0.00 C ATOM 210 C THR A 673 -7.229 -0.485 -1.917 1.00 0.00 C ATOM 211 O THR A 673 -8.015 -0.134 -2.798 1.00 0.00 O ATOM 212 CB THR A 673 -8.448 -1.606 -0.043 1.00 0.00 C ATOM 213 OG1 THR A 673 -9.002 -1.432 1.249 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.656 -2.897 -0.033 1.00 0.00 C ATOM 0 H THR A 673 -9.114 1.023 -0.833 1.00 0.00 H new ATOM 0 HA THR A 673 -6.701 -0.368 0.151 1.00 0.00 H new ATOM 0 HB THR A 673 -9.229 -1.683 -0.800 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.533 -2.221 1.486 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.307 -3.721 0.260 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.257 -3.087 -1.029 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.834 -2.814 0.678 1.00 0.00 H new ATOM 222 N CYS A 674 -6.016 -0.966 -2.181 1.00 0.00 N ATOM 223 CA CYS A 674 -5.528 -1.110 -3.550 1.00 0.00 C ATOM 224 C CYS A 674 -6.551 -1.824 -4.428 1.00 0.00 C ATOM 225 O CYS A 674 -6.941 -2.957 -4.148 1.00 0.00 O ATOM 226 CB CYS A 674 -4.205 -1.878 -3.564 1.00 0.00 C ATOM 227 SG CYS A 674 -3.403 -1.938 -5.184 1.00 0.00 S ATOM 0 H CYS A 674 -5.353 -1.263 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.368 -0.111 -3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.523 -1.418 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.385 -2.897 -3.222 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.135 -2.180 -5.032 1.00 0.00 H new ATOM 232 N SER A 675 -6.977 -1.157 -5.493 1.00 0.00 N ATOM 233 CA SER A 675 -7.950 -1.736 -6.412 1.00 0.00 C ATOM 234 C SER A 675 -7.285 -2.740 -7.354 1.00 0.00 C ATOM 235 O SER A 675 -7.964 -3.529 -8.012 1.00 0.00 O ATOM 236 CB SER A 675 -8.634 -0.635 -7.223 1.00 0.00 C ATOM 237 OG SER A 675 -9.549 -1.181 -8.157 1.00 0.00 O ATOM 0 H SER A 675 -6.666 -0.218 -5.742 1.00 0.00 H new ATOM 0 HA SER A 675 -8.699 -2.263 -5.821 1.00 0.00 H new ATOM 0 HB2 SER A 675 -9.158 0.044 -6.550 1.00 0.00 H new ATOM 0 HB3 SER A 675 -7.882 -0.046 -7.748 1.00 0.00 H new ATOM 0 HG SER A 675 -9.260 -2.083 -8.409 1.00 0.00 H new ATOM 243 N GLY A 676 -5.956 -2.696 -7.424 1.00 0.00 N ATOM 244 CA GLY A 676 -5.229 -3.598 -8.297 1.00 0.00 C ATOM 245 C GLY A 676 -4.940 -4.946 -7.661 1.00 0.00 C ATOM 246 O GLY A 676 -4.885 -5.959 -8.357 1.00 0.00 O ATOM 0 H GLY A 676 -5.372 -2.052 -6.891 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.804 -3.751 -9.210 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.288 -3.132 -8.587 1.00 0.00 H new ATOM 250 N CYS A 677 -4.748 -4.971 -6.345 1.00 0.00 N ATOM 251 CA CYS A 677 -4.459 -6.223 -5.650 1.00 0.00 C ATOM 252 C CYS A 677 -5.420 -6.468 -4.484 1.00 0.00 C ATOM 253 O CYS A 677 -5.407 -7.543 -3.884 1.00 0.00 O ATOM 254 CB CYS A 677 -3.012 -6.236 -5.152 1.00 0.00 C ATOM 255 SG CYS A 677 -2.659 -5.027 -3.857 1.00 0.00 S ATOM 0 H CYS A 677 -4.787 -4.148 -5.743 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.600 -7.031 -6.368 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.779 -7.232 -4.776 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.348 -6.051 -5.996 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.735 -3.827 -4.351 1.00 0.00 H new ATOM 260 N ASN A 678 -6.255 -5.480 -4.165 1.00 0.00 N ATOM 261 CA ASN A 678 -7.215 -5.614 -3.072 1.00 0.00 C ATOM 262 C ASN A 678 -6.519 -5.958 -1.758 1.00 0.00 C ATOM 263 O ASN A 678 -7.116 -6.568 -0.871 1.00 0.00 O ATOM 264 CB ASN A 678 -8.252 -6.687 -3.408 1.00 0.00 C ATOM 265 CG ASN A 678 -8.972 -6.407 -4.711 1.00 0.00 C ATOM 266 OD1 ASN A 678 -10.079 -5.867 -4.720 1.00 0.00 O ATOM 267 ND2 ASN A 678 -8.346 -6.773 -5.823 1.00 0.00 N ATOM 0 H ASN A 678 -6.286 -4.581 -4.646 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.715 -4.654 -2.949 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.760 -7.658 -3.470 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.981 -6.750 -2.600 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -8.781 -6.610 -6.731 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -7.430 -7.218 -5.770 1.00 0.00 H new ATOM 274 N THR A 679 -5.252 -5.572 -1.641 1.00 0.00 N ATOM 275 CA THR A 679 -4.477 -5.850 -0.436 1.00 0.00 C ATOM 276 C THR A 679 -4.013 -4.560 0.234 1.00 0.00 C ATOM 277 O THR A 679 -4.392 -4.266 1.368 1.00 0.00 O ATOM 278 CB THR A 679 -3.269 -6.724 -0.773 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.571 -7.607 -1.839 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.791 -7.560 0.394 1.00 0.00 C ATOM 0 H THR A 679 -4.741 -5.067 -2.365 1.00 0.00 H new ATOM 0 HA THR A 679 -5.124 -6.383 0.261 1.00 0.00 H new ATOM 0 HB THR A 679 -2.477 -6.028 -1.049 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.518 -7.123 -2.690 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.932 -8.156 0.087 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.503 -6.905 1.217 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.593 -8.221 0.721 1.00 0.00 H new ATOM 288 N ALA A 680 -3.190 -3.793 -0.476 1.00 0.00 N ATOM 289 CA ALA A 680 -2.669 -2.533 0.046 1.00 0.00 C ATOM 290 C ALA A 680 -3.794 -1.647 0.574 1.00 0.00 C ATOM 291 O ALA A 680 -4.912 -1.676 0.061 1.00 0.00 O ATOM 292 CB ALA A 680 -1.878 -1.804 -1.029 1.00 0.00 C ATOM 0 H ALA A 680 -2.869 -4.023 -1.416 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.004 -2.761 0.879 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.495 -0.866 -0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.044 -2.427 -1.353 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.527 -1.596 -1.880 1.00 0.00 H new ATOM 298 N ARG A 681 -3.491 -0.863 1.603 1.00 0.00 N ATOM 299 CA ARG A 681 -4.478 0.028 2.201 1.00 0.00 C ATOM 300 C ARG A 681 -3.887 1.414 2.440 1.00 0.00 C ATOM 301 O ARG A 681 -2.719 1.545 2.806 1.00 0.00 O ATOM 302 CB ARG A 681 -4.989 -0.555 3.520 1.00 0.00 C ATOM 303 CG ARG A 681 -6.069 -1.609 3.341 1.00 0.00 C ATOM 304 CD ARG A 681 -7.296 -1.303 4.186 1.00 0.00 C ATOM 305 NE ARG A 681 -8.221 -2.433 4.239 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.363 -2.424 4.923 1.00 0.00 C ATOM 307 NH1 ARG A 681 -9.724 -1.350 5.613 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.146 -3.494 4.916 1.00 0.00 N ATOM 0 H ARG A 681 -2.570 -0.827 2.040 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.312 0.124 1.506 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.151 -0.993 4.063 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.381 0.253 4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.354 -1.663 2.290 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.673 -2.587 3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.984 -1.043 5.197 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.810 -0.433 3.777 1.00 0.00 H new ATOM 0 HE ARG A 681 -7.977 -3.278 3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -9.125 -0.524 5.622 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -10.600 -1.350 6.135 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -9.873 -4.322 4.387 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.021 -3.489 5.440 1.00 0.00 H new ATOM 322 N TYR A 682 -4.700 2.444 2.234 1.00 0.00 N ATOM 323 CA TYR A 682 -4.258 3.820 2.429 1.00 0.00 C ATOM 324 C TYR A 682 -5.423 4.703 2.866 1.00 0.00 C ATOM 325 O TYR A 682 -6.586 4.309 2.770 1.00 0.00 O ATOM 326 CB TYR A 682 -3.642 4.369 1.141 1.00 0.00 C ATOM 327 CG TYR A 682 -2.534 3.505 0.583 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.246 3.576 1.098 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.775 2.620 -0.461 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.229 2.788 0.591 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.764 1.829 -0.974 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.495 1.916 -0.444 1.00 0.00 C ATOM 333 OH TYR A 682 0.515 1.130 -0.952 1.00 0.00 O ATOM 0 H TYR A 682 -5.670 2.352 1.932 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.502 3.827 3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.425 4.472 0.389 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.251 5.368 1.333 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.035 4.258 1.908 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.769 2.549 -0.878 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.767 2.855 1.003 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.968 1.146 -1.786 1.00 0.00 H new ATOM 0 HH TYR A 682 0.162 0.571 -1.676 1.00 0.00 H new ATOM 343 N CYS A 683 -5.098 5.898 3.350 1.00 0.00 N ATOM 344 CA CYS A 683 -6.114 6.841 3.805 1.00 0.00 C ATOM 345 C CYS A 683 -6.484 7.838 2.707 1.00 0.00 C ATOM 346 O CYS A 683 -7.507 8.518 2.799 1.00 0.00 O ATOM 347 CB CYS A 683 -5.621 7.591 5.043 1.00 0.00 C ATOM 348 SG CYS A 683 -4.232 8.701 4.726 1.00 0.00 S ATOM 0 H CYS A 683 -4.140 6.236 3.437 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.007 6.270 4.059 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.447 8.169 5.458 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.327 6.865 5.801 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.323 8.530 5.640 1.00 0.00 H new ATOM 353 N GLY A 684 -5.651 7.927 1.672 1.00 0.00 N ATOM 354 CA GLY A 684 -5.923 8.851 0.587 1.00 0.00 C ATOM 355 C GLY A 684 -5.156 8.521 -0.678 1.00 0.00 C ATOM 356 O GLY A 684 -4.376 7.568 -0.710 1.00 0.00 O ATOM 0 H GLY A 684 -4.798 7.378 1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -6.991 8.844 0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.669 9.862 0.906 1.00 0.00 H new ATOM 360 N SER A 685 -5.381 9.312 -1.723 1.00 0.00 N ATOM 361 CA SER A 685 -4.711 9.105 -3.003 1.00 0.00 C ATOM 362 C SER A 685 -3.217 9.401 -2.899 1.00 0.00 C ATOM 363 O SER A 685 -2.394 8.688 -3.474 1.00 0.00 O ATOM 364 CB SER A 685 -5.342 9.990 -4.078 1.00 0.00 C ATOM 365 OG SER A 685 -4.945 11.342 -3.927 1.00 0.00 O ATOM 0 H SER A 685 -6.024 10.104 -1.708 1.00 0.00 H new ATOM 0 HA SER A 685 -4.833 8.058 -3.280 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.051 9.631 -5.065 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.428 9.919 -4.020 1.00 0.00 H new ATOM 0 HG SER A 685 -5.361 11.885 -4.628 1.00 0.00 H new ATOM 371 N PHE A 686 -2.872 10.457 -2.169 1.00 0.00 N ATOM 372 CA PHE A 686 -1.475 10.840 -2.000 1.00 0.00 C ATOM 373 C PHE A 686 -0.687 9.723 -1.324 1.00 0.00 C ATOM 374 O PHE A 686 0.406 9.367 -1.766 1.00 0.00 O ATOM 375 CB PHE A 686 -1.368 12.131 -1.184 1.00 0.00 C ATOM 376 CG PHE A 686 -1.865 12.002 0.227 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.218 12.098 0.512 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.979 11.786 1.271 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.678 11.980 1.810 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.433 11.669 2.571 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.783 11.766 2.840 1.00 0.00 C ATOM 0 H PHE A 686 -3.538 11.061 -1.687 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.049 11.014 -2.988 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.326 12.451 -1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -1.933 12.915 -1.688 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.921 12.267 -0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.079 11.708 1.066 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.735 12.055 2.018 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.732 11.502 3.375 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.140 11.675 3.855 1.00 0.00 H new ATOM 391 N CYS A 687 -1.249 9.172 -0.255 1.00 0.00 N ATOM 392 CA CYS A 687 -0.600 8.092 0.478 1.00 0.00 C ATOM 393 C CYS A 687 -0.379 6.882 -0.422 1.00 0.00 C ATOM 394 O CYS A 687 0.664 6.232 -0.361 1.00 0.00 O ATOM 395 CB CYS A 687 -1.438 7.691 1.691 1.00 0.00 C ATOM 396 SG CYS A 687 -1.031 8.606 3.195 1.00 0.00 S ATOM 0 H CYS A 687 -2.153 9.455 0.124 1.00 0.00 H new ATOM 0 HA CYS A 687 0.370 8.453 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.492 7.843 1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.303 6.626 1.878 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.457 9.829 3.087 1.00 0.00 H new ATOM 401 N GLN A 688 -1.364 6.592 -1.265 1.00 0.00 N ATOM 402 CA GLN A 688 -1.270 5.468 -2.185 1.00 0.00 C ATOM 403 C GLN A 688 -0.236 5.752 -3.268 1.00 0.00 C ATOM 404 O GLN A 688 0.455 4.847 -3.734 1.00 0.00 O ATOM 405 CB GLN A 688 -2.633 5.186 -2.823 1.00 0.00 C ATOM 406 CG GLN A 688 -2.724 3.817 -3.479 1.00 0.00 C ATOM 407 CD GLN A 688 -3.285 3.880 -4.886 1.00 0.00 C ATOM 408 OE1 GLN A 688 -3.062 4.848 -5.613 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.020 2.846 -5.277 1.00 0.00 N ATOM 0 H GLN A 688 -2.235 7.120 -1.329 1.00 0.00 H new ATOM 0 HA GLN A 688 -0.956 4.589 -1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.406 5.266 -2.059 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.841 5.952 -3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.732 3.365 -3.507 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -3.353 3.168 -2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -4.179 2.064 -4.641 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -4.425 2.833 -6.213 1.00 0.00 H new ATOM 418 N HIS A 689 -0.134 7.019 -3.662 1.00 0.00 N ATOM 419 CA HIS A 689 0.818 7.427 -4.688 1.00 0.00 C ATOM 420 C HIS A 689 2.247 7.380 -4.154 1.00 0.00 C ATOM 421 O HIS A 689 3.171 6.983 -4.862 1.00 0.00 O ATOM 422 CB HIS A 689 0.491 8.837 -5.184 1.00 0.00 C ATOM 423 CG HIS A 689 -0.310 8.854 -6.449 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.490 8.158 -6.604 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.094 9.489 -7.627 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.965 8.362 -7.819 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.137 9.167 -8.459 1.00 0.00 N ATOM 0 H HIS A 689 -0.700 7.780 -3.285 1.00 0.00 H new ATOM 0 HA HIS A 689 0.739 6.729 -5.521 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.059 9.368 -4.408 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.421 9.382 -5.345 1.00 0.00 H new ATOM 0 HD2 HIS A 689 0.743 10.129 -7.866 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.875 7.942 -8.221 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -1.254 9.496 -9.417 1.00 0.00 H new ATOM 436 N LYS A 690 2.420 7.786 -2.899 1.00 0.00 N ATOM 437 CA LYS A 690 3.736 7.785 -2.272 1.00 0.00 C ATOM 438 C LYS A 690 4.259 6.361 -2.122 1.00 0.00 C ATOM 439 O LYS A 690 5.437 6.091 -2.359 1.00 0.00 O ATOM 440 CB LYS A 690 3.674 8.466 -0.903 1.00 0.00 C ATOM 441 CG LYS A 690 3.744 9.983 -0.975 1.00 0.00 C ATOM 442 CD LYS A 690 4.406 10.569 0.261 1.00 0.00 C ATOM 443 CE LYS A 690 5.881 10.851 0.022 1.00 0.00 C ATOM 444 NZ LYS A 690 6.087 11.846 -1.066 1.00 0.00 N ATOM 0 H LYS A 690 1.666 8.119 -2.298 1.00 0.00 H new ATOM 0 HA LYS A 690 4.420 8.341 -2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.749 8.176 -0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.496 8.101 -0.287 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.301 10.281 -1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.738 10.390 -1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 690 3.899 11.492 0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 690 4.297 9.877 1.096 1.00 0.00 H new ATOM 0 HE2 LYS A 690 6.334 11.220 0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 690 6.391 9.922 -0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 6.968 12.371 -0.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 6.150 11.353 -1.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.287 12.510 -1.085 1.00 0.00 H new ATOM 458 N ASP A 691 3.372 5.453 -1.730 1.00 0.00 N ATOM 459 CA ASP A 691 3.736 4.053 -1.552 1.00 0.00 C ATOM 460 C ASP A 691 3.595 3.278 -2.860 1.00 0.00 C ATOM 461 O ASP A 691 4.147 2.189 -3.010 1.00 0.00 O ATOM 462 CB ASP A 691 2.865 3.411 -0.471 1.00 0.00 C ATOM 463 CG ASP A 691 3.084 4.035 0.894 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.331 5.258 0.956 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.010 3.300 1.902 1.00 0.00 O ATOM 0 H ASP A 691 2.394 5.662 -1.529 1.00 0.00 H new ATOM 0 HA ASP A 691 4.780 4.015 -1.241 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.815 3.509 -0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 691 3.083 2.344 -0.419 1.00 0.00 H new ATOM 470 N TRP A 692 2.840 3.841 -3.802 1.00 0.00 N ATOM 471 CA TRP A 692 2.608 3.205 -5.095 1.00 0.00 C ATOM 472 C TRP A 692 3.920 2.816 -5.775 1.00 0.00 C ATOM 473 O TRP A 692 4.044 1.709 -6.298 1.00 0.00 O ATOM 474 CB TRP A 692 1.786 4.149 -5.986 1.00 0.00 C ATOM 475 CG TRP A 692 2.056 4.020 -7.457 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.334 5.039 -8.320 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.071 2.818 -8.236 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.522 4.550 -9.588 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.367 3.187 -9.565 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.866 1.467 -7.943 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.462 2.253 -10.594 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.960 0.541 -8.966 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.256 0.938 -10.277 1.00 0.00 C ATOM 0 H TRP A 692 2.376 4.743 -3.691 1.00 0.00 H new ATOM 0 HA TRP A 692 2.049 2.283 -4.934 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.727 3.964 -5.808 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.985 5.177 -5.683 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.397 6.081 -8.045 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.741 5.108 -10.413 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.638 1.152 -6.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.690 2.556 -11.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.803 -0.506 -8.751 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.323 0.190 -11.053 1.00 0.00 H new ATOM 494 N GLU A 693 4.898 3.719 -5.775 1.00 0.00 N ATOM 495 CA GLU A 693 6.180 3.428 -6.407 1.00 0.00 C ATOM 496 C GLU A 693 6.793 2.160 -5.819 1.00 0.00 C ATOM 497 O GLU A 693 7.217 1.268 -6.551 1.00 0.00 O ATOM 498 CB GLU A 693 7.141 4.606 -6.228 1.00 0.00 C ATOM 499 CG GLU A 693 7.964 4.914 -7.469 1.00 0.00 C ATOM 500 CD GLU A 693 9.112 5.862 -7.186 1.00 0.00 C ATOM 501 OE1 GLU A 693 10.207 5.379 -6.829 1.00 0.00 O ATOM 502 OE2 GLU A 693 8.917 7.088 -7.319 1.00 0.00 O ATOM 0 H GLU A 693 4.829 4.644 -5.351 1.00 0.00 H new ATOM 0 HA GLU A 693 6.009 3.271 -7.472 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.569 5.492 -5.952 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.815 4.391 -5.399 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.358 3.984 -7.879 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.317 5.350 -8.231 1.00 0.00 H new ATOM 509 N LYS A 694 6.801 2.075 -4.494 1.00 0.00 N ATOM 510 CA LYS A 694 7.321 0.901 -3.800 1.00 0.00 C ATOM 511 C LYS A 694 6.378 -0.287 -3.979 1.00 0.00 C ATOM 512 O LYS A 694 6.813 -1.434 -4.070 1.00 0.00 O ATOM 513 CB LYS A 694 7.510 1.204 -2.311 1.00 0.00 C ATOM 514 CG LYS A 694 8.960 1.438 -1.919 1.00 0.00 C ATOM 515 CD LYS A 694 9.152 2.795 -1.262 1.00 0.00 C ATOM 516 CE LYS A 694 10.558 3.328 -1.482 1.00 0.00 C ATOM 517 NZ LYS A 694 10.690 4.746 -1.047 1.00 0.00 N ATOM 0 H LYS A 694 6.452 2.808 -3.876 1.00 0.00 H new ATOM 0 HA LYS A 694 8.289 0.646 -4.232 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.925 2.086 -2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.113 0.374 -1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.283 0.653 -1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.592 1.369 -2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.427 3.502 -1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 694 8.956 2.713 -0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 694 11.270 2.712 -0.932 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.816 3.247 -2.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 11.664 5.071 -1.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 10.029 5.338 -1.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.469 4.820 -0.033 1.00 0.00 H new ATOM 531 N HIS A 695 5.083 0.006 -3.999 1.00 0.00 N ATOM 532 CA HIS A 695 4.052 -1.017 -4.132 1.00 0.00 C ATOM 533 C HIS A 695 4.197 -1.823 -5.421 1.00 0.00 C ATOM 534 O HIS A 695 3.841 -3.001 -5.464 1.00 0.00 O ATOM 535 CB HIS A 695 2.668 -0.370 -4.082 1.00 0.00 C ATOM 536 CG HIS A 695 1.563 -1.342 -3.816 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.699 -2.465 -3.030 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.278 -1.342 -4.252 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.519 -3.099 -3.013 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.378 -2.459 -3.739 1.00 0.00 N ATOM 0 H HIS A 695 4.719 0.956 -3.924 1.00 0.00 H new ATOM 0 HA HIS A 695 4.172 -1.708 -3.298 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.662 0.396 -3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.477 0.134 -5.029 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.547 -2.761 -2.547 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.165 -0.595 -4.894 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.327 -4.015 -2.475 1.00 0.00 H new ATOM 548 N HIS A 696 4.707 -1.190 -6.472 1.00 0.00 N ATOM 549 CA HIS A 696 4.879 -1.861 -7.757 1.00 0.00 C ATOM 550 C HIS A 696 5.855 -3.038 -7.659 1.00 0.00 C ATOM 551 O HIS A 696 5.960 -3.839 -8.588 1.00 0.00 O ATOM 552 CB HIS A 696 5.348 -0.860 -8.822 1.00 0.00 C ATOM 553 CG HIS A 696 6.838 -0.713 -8.922 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.683 -0.844 -7.840 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.632 -0.444 -9.985 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.931 -0.661 -8.233 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.927 -0.418 -9.530 1.00 0.00 N ATOM 0 H HIS A 696 5.008 -0.216 -6.460 1.00 0.00 H new ATOM 0 HA HIS A 696 3.910 -2.265 -8.051 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.960 -1.172 -9.792 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.913 0.115 -8.603 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.307 -0.280 -11.002 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.805 -0.703 -7.601 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.753 -0.240 -10.102 1.00 0.00 H new ATOM 566 N HIS A 697 6.562 -3.147 -6.536 1.00 0.00 N ATOM 567 CA HIS A 697 7.512 -4.234 -6.337 1.00 0.00 C ATOM 568 C HIS A 697 6.788 -5.549 -6.065 1.00 0.00 C ATOM 569 O HIS A 697 7.189 -6.602 -6.561 1.00 0.00 O ATOM 570 CB HIS A 697 8.457 -3.911 -5.179 1.00 0.00 C ATOM 571 CG HIS A 697 9.684 -3.162 -5.598 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.538 -3.609 -6.586 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.201 -1.991 -5.159 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.526 -2.745 -6.734 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.345 -1.755 -5.881 1.00 0.00 N ATOM 0 H HIS A 697 6.494 -2.497 -5.753 1.00 0.00 H new ATOM 0 HA HIS A 697 8.094 -4.343 -7.252 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.919 -3.323 -4.435 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.756 -4.841 -4.695 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.790 -1.360 -4.385 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.343 -2.834 -7.434 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.956 -0.945 -5.775 1.00 0.00 H new ATOM 584 N ILE A 698 5.727 -5.487 -5.264 1.00 0.00 N ATOM 585 CA ILE A 698 4.959 -6.679 -4.920 1.00 0.00 C ATOM 586 C ILE A 698 3.570 -6.672 -5.558 1.00 0.00 C ATOM 587 O ILE A 698 2.793 -7.608 -5.368 1.00 0.00 O ATOM 588 CB ILE A 698 4.804 -6.822 -3.393 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.049 -5.619 -2.816 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.166 -6.966 -2.732 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.642 -5.949 -2.368 1.00 0.00 C ATOM 0 H ILE A 698 5.381 -4.625 -4.842 1.00 0.00 H new ATOM 0 HA ILE A 698 5.521 -7.527 -5.313 1.00 0.00 H new ATOM 0 HB ILE A 698 4.225 -7.722 -3.187 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.608 -5.221 -1.969 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.007 -4.831 -3.568 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.039 -7.066 -1.654 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.668 -7.852 -3.122 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.769 -6.084 -2.946 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.167 -5.052 -1.971 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.067 -6.318 -3.217 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.677 -6.715 -1.593 1.00 0.00 H new ATOM 603 N CYS A 699 3.253 -5.619 -6.307 1.00 0.00 N ATOM 604 CA CYS A 699 1.951 -5.512 -6.955 1.00 0.00 C ATOM 605 C CYS A 699 2.071 -5.710 -8.463 1.00 0.00 C ATOM 606 O CYS A 699 3.153 -5.571 -9.033 1.00 0.00 O ATOM 607 CB CYS A 699 1.322 -4.148 -6.659 1.00 0.00 C ATOM 608 SG CYS A 699 -0.453 -4.065 -6.992 1.00 0.00 S ATOM 0 H CYS A 699 3.878 -4.831 -6.479 1.00 0.00 H new ATOM 0 HA CYS A 699 1.311 -6.298 -6.554 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.496 -3.899 -5.612 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.828 -3.389 -7.256 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.112 -4.292 -5.894 1.00 0.00 H new