USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=17 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= -3.69! C(o=-4.4!,f=-6.4!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.662 K(o=-4.4,f=-5.2) USER MOD Set 2.1: A 663 CYS SG : rot 151:sc= -0.104 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0945 X(o=4.7,f=4.4) USER MOD Set 2.3: A 666 CYS SG : rot 70:sc= 1.68 USER MOD Set 2.4: A 683 CYS SG : rot -135:sc= 1.09 USER MOD Set 2.5: A 687 CYS SG : rot 70:sc= 1.91 USER MOD Set 3.1: A 674 CYS SG : rot 160:sc= 1.59 USER MOD Set 3.2: A 677 CYS SG : rot -66:sc= 0.661 USER MOD Set 3.3: A 695 HIS : no HE2:sc= -6.36! C(o=-4.1!,f=-7.2!) USER MOD Set 3.4: A 699 CYS SG : rot 79:sc= 0.0426 USER MOD Single : A 662 SER OG : rot 46:sc= 0.302 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 140:sc= -0.227 USER MOD Single : A 675 SER OG : rot -36:sc= 0.0442 USER MOD Single : A 678 ASN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 679 THR OG1 : rot 55:sc= 0.385 USER MOD Single : A 682 TYR OH : rot 180:sc= -1.85 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.214 K(o=-0.21,f=-1.1) USER MOD Single : A 689 HIS : no HD1:sc= -0.0691 X(o=-0.069,f=-0.00038) USER MOD Single : A 690 LYS NZ :NH3+ 159:sc= -0.155 (180deg=-0.669) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.940 0.126 9.560 1.00 0.00 N ATOM 51 CA SER A 662 -3.976 1.214 9.672 1.00 0.00 C ATOM 52 C SER A 662 -3.337 1.514 8.320 1.00 0.00 C ATOM 53 O SER A 662 -3.077 0.603 7.534 1.00 0.00 O ATOM 54 CB SER A 662 -2.894 0.862 10.694 1.00 0.00 C ATOM 55 OG SER A 662 -2.509 2.002 11.445 1.00 0.00 O ATOM 0 HA SER A 662 -4.507 2.104 10.009 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.263 0.088 11.366 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.025 0.451 10.181 1.00 0.00 H new ATOM 0 HG SER A 662 -3.309 2.490 11.732 1.00 0.00 H new ATOM 61 N CYS A 663 -3.086 2.791 8.052 1.00 0.00 N ATOM 62 CA CYS A 663 -2.478 3.204 6.792 1.00 0.00 C ATOM 63 C CYS A 663 -1.036 2.717 6.699 1.00 0.00 C ATOM 64 O CYS A 663 -0.240 2.919 7.617 1.00 0.00 O ATOM 65 CB CYS A 663 -2.523 4.726 6.665 1.00 0.00 C ATOM 66 SG CYS A 663 -2.086 5.353 5.026 1.00 0.00 S ATOM 0 H CYS A 663 -3.294 3.558 8.691 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.045 2.757 5.975 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.526 5.070 6.916 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.844 5.160 7.399 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.702 6.478 4.813 1.00 0.00 H new ATOM 71 N TRP A 664 -0.710 2.066 5.587 1.00 0.00 N ATOM 72 CA TRP A 664 0.633 1.537 5.368 1.00 0.00 C ATOM 73 C TRP A 664 1.700 2.624 5.502 1.00 0.00 C ATOM 74 O TRP A 664 2.876 2.321 5.707 1.00 0.00 O ATOM 75 CB TRP A 664 0.725 0.885 3.987 1.00 0.00 C ATOM 76 CG TRP A 664 -0.064 -0.385 3.878 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.242 -0.671 4.504 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.269 -1.539 3.097 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.664 -1.932 4.161 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.753 -2.486 3.298 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.330 -1.863 2.248 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.743 -3.735 2.681 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.339 -3.102 1.635 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.308 -4.025 1.853 1.00 0.00 C ATOM 0 H TRP A 664 -1.360 1.891 4.820 1.00 0.00 H new ATOM 0 HA TRP A 664 0.820 0.788 6.138 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.371 1.590 3.235 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.770 0.676 3.760 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.766 -0.003 5.172 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.516 -2.383 4.494 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.129 -1.158 2.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.536 -4.449 2.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.155 -3.363 0.977 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.343 -4.984 1.358 1.00 0.00 H new ATOM 95 N ASN A 665 1.295 3.886 5.384 1.00 0.00 N ATOM 96 CA ASN A 665 2.228 5.004 5.490 1.00 0.00 C ATOM 97 C ASN A 665 1.985 5.798 6.773 1.00 0.00 C ATOM 98 O ASN A 665 2.870 5.916 7.620 1.00 0.00 O ATOM 99 CB ASN A 665 2.089 5.914 4.262 1.00 0.00 C ATOM 100 CG ASN A 665 2.757 7.263 4.448 1.00 0.00 C ATOM 101 OD1 ASN A 665 3.977 7.387 4.340 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.954 8.285 4.728 1.00 0.00 N ATOM 0 H ASN A 665 0.327 4.160 5.215 1.00 0.00 H new ATOM 0 HA ASN A 665 3.243 4.608 5.528 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.524 5.415 3.396 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.031 6.065 4.046 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.344 9.218 4.863 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.948 8.136 4.808 1.00 0.00 H new ATOM 109 N CYS A 666 0.792 6.372 6.888 1.00 0.00 N ATOM 110 CA CYS A 666 0.442 7.195 8.042 1.00 0.00 C ATOM 111 C CYS A 666 0.690 6.486 9.369 1.00 0.00 C ATOM 112 O CYS A 666 1.192 7.097 10.313 1.00 0.00 O ATOM 113 CB CYS A 666 -1.018 7.642 7.962 1.00 0.00 C ATOM 114 SG CYS A 666 -1.326 8.902 6.708 1.00 0.00 S ATOM 0 H CYS A 666 0.049 6.283 6.195 1.00 0.00 H new ATOM 0 HA CYS A 666 1.096 8.066 8.009 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.643 6.774 7.753 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.324 8.028 8.934 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.197 8.378 5.525 1.00 0.00 H new ATOM 119 N GLY A 667 0.340 5.205 9.452 1.00 0.00 N ATOM 120 CA GLY A 667 0.541 4.471 10.688 1.00 0.00 C ATOM 121 C GLY A 667 -0.575 4.701 11.692 1.00 0.00 C ATOM 122 O GLY A 667 -0.556 4.138 12.787 1.00 0.00 O ATOM 0 H GLY A 667 -0.076 4.667 8.692 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.612 3.406 10.466 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.491 4.768 11.132 1.00 0.00 H new ATOM 126 N ARG A 668 -1.549 5.530 11.323 1.00 0.00 N ATOM 127 CA ARG A 668 -2.671 5.828 12.205 1.00 0.00 C ATOM 128 C ARG A 668 -3.923 5.069 11.780 1.00 0.00 C ATOM 129 O ARG A 668 -4.366 4.148 12.466 1.00 0.00 O ATOM 130 CB ARG A 668 -2.950 7.333 12.222 1.00 0.00 C ATOM 131 CG ARG A 668 -3.582 7.819 13.514 1.00 0.00 C ATOM 132 CD ARG A 668 -4.449 9.045 13.282 1.00 0.00 C ATOM 133 NE ARG A 668 -3.706 10.287 13.486 1.00 0.00 N ATOM 134 CZ ARG A 668 -4.279 11.464 13.731 1.00 0.00 C ATOM 135 NH1 ARG A 668 -5.602 11.565 13.798 1.00 0.00 N ATOM 136 NH2 ARG A 668 -3.529 12.542 13.907 1.00 0.00 N ATOM 0 H ARG A 668 -1.583 6.005 10.421 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.401 5.504 13.210 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.015 7.869 12.060 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.608 7.582 11.389 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -4.186 7.022 13.948 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.801 8.056 14.236 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -4.845 9.022 12.267 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.303 9.018 13.958 1.00 0.00 H new ATOM 0 HE ARG A 668 -2.688 10.250 13.438 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -6.184 10.739 13.662 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -6.036 12.469 13.986 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -2.513 12.470 13.855 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -3.968 13.443 14.095 1.00 0.00 H new ATOM 150 N LYS A 669 -4.491 5.464 10.647 1.00 0.00 N ATOM 151 CA LYS A 669 -5.696 4.821 10.133 1.00 0.00 C ATOM 152 C LYS A 669 -5.752 4.886 8.609 1.00 0.00 C ATOM 153 O LYS A 669 -5.349 5.878 8.002 1.00 0.00 O ATOM 154 CB LYS A 669 -6.941 5.482 10.727 1.00 0.00 C ATOM 155 CG LYS A 669 -8.060 4.502 11.042 1.00 0.00 C ATOM 156 CD LYS A 669 -9.153 4.543 9.985 1.00 0.00 C ATOM 157 CE LYS A 669 -10.196 5.602 10.303 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.579 5.118 10.033 1.00 0.00 N ATOM 0 H LYS A 669 -4.138 6.225 10.067 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.667 3.772 10.428 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.662 6.008 11.640 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.312 6.232 10.028 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -7.653 3.493 11.107 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.487 4.737 12.017 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.710 4.748 9.010 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -9.633 3.567 9.918 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.111 5.892 11.350 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.001 6.494 9.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -12.261 5.869 10.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -11.668 4.865 9.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -11.775 4.282 10.620 1.00 0.00 H new ATOM 172 N ALA A 670 -6.258 3.817 8.000 1.00 0.00 N ATOM 173 CA ALA A 670 -6.375 3.742 6.548 1.00 0.00 C ATOM 174 C ALA A 670 -7.816 4.008 6.103 1.00 0.00 C ATOM 175 O ALA A 670 -8.555 4.723 6.780 1.00 0.00 O ATOM 176 CB ALA A 670 -5.895 2.383 6.057 1.00 0.00 C ATOM 0 H ALA A 670 -6.594 2.989 8.492 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.744 4.513 6.106 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.986 2.335 4.972 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.852 2.241 6.341 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.503 1.598 6.507 1.00 0.00 H new ATOM 182 N SER A 671 -8.215 3.429 4.970 1.00 0.00 N ATOM 183 CA SER A 671 -9.569 3.609 4.451 1.00 0.00 C ATOM 184 C SER A 671 -9.703 2.997 3.060 1.00 0.00 C ATOM 185 O SER A 671 -10.548 2.132 2.830 1.00 0.00 O ATOM 186 CB SER A 671 -9.932 5.097 4.401 1.00 0.00 C ATOM 187 OG SER A 671 -11.063 5.318 3.576 1.00 0.00 O ATOM 0 H SER A 671 -7.620 2.832 4.396 1.00 0.00 H new ATOM 0 HA SER A 671 -10.257 3.098 5.125 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.137 5.459 5.409 1.00 0.00 H new ATOM 0 HB3 SER A 671 -9.085 5.669 4.023 1.00 0.00 H new ATOM 0 HG SER A 671 -11.276 6.275 3.562 1.00 0.00 H new ATOM 193 N GLU A 672 -8.866 3.456 2.136 1.00 0.00 N ATOM 194 CA GLU A 672 -8.894 2.955 0.767 1.00 0.00 C ATOM 195 C GLU A 672 -8.022 1.710 0.624 1.00 0.00 C ATOM 196 O GLU A 672 -7.095 1.493 1.404 1.00 0.00 O ATOM 197 CB GLU A 672 -8.420 4.037 -0.205 1.00 0.00 C ATOM 198 CG GLU A 672 -9.124 5.372 -0.018 1.00 0.00 C ATOM 199 CD GLU A 672 -9.241 6.155 -1.311 1.00 0.00 C ATOM 200 OE1 GLU A 672 -10.175 5.876 -2.092 1.00 0.00 O ATOM 201 OE2 GLU A 672 -8.398 7.047 -1.543 1.00 0.00 O ATOM 0 H GLU A 672 -8.161 4.173 2.310 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.923 2.686 0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.347 4.181 -0.081 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.579 3.691 -1.226 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.120 5.199 0.389 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.579 5.967 0.715 1.00 0.00 H new ATOM 208 N THR A 673 -8.334 0.894 -0.379 1.00 0.00 N ATOM 209 CA THR A 673 -7.590 -0.336 -0.629 1.00 0.00 C ATOM 210 C THR A 673 -7.203 -0.454 -2.100 1.00 0.00 C ATOM 211 O THR A 673 -7.990 -0.119 -2.986 1.00 0.00 O ATOM 212 CB THR A 673 -8.418 -1.552 -0.208 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.890 -1.403 1.118 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.649 -2.853 -0.279 1.00 0.00 C ATOM 0 H THR A 673 -9.098 1.063 -1.033 1.00 0.00 H new ATOM 0 HA THR A 673 -6.676 -0.303 -0.036 1.00 0.00 H new ATOM 0 HB THR A 673 -9.244 -1.598 -0.918 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.811 -1.733 1.176 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.294 -3.674 0.032 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.314 -3.022 -1.302 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.784 -2.801 0.382 1.00 0.00 H new ATOM 222 N CYS A 674 -5.988 -0.934 -2.354 1.00 0.00 N ATOM 223 CA CYS A 674 -5.496 -1.099 -3.719 1.00 0.00 C ATOM 224 C CYS A 674 -6.518 -1.825 -4.590 1.00 0.00 C ATOM 225 O CYS A 674 -6.906 -2.955 -4.296 1.00 0.00 O ATOM 226 CB CYS A 674 -4.173 -1.867 -3.718 1.00 0.00 C ATOM 227 SG CYS A 674 -3.297 -1.836 -5.300 1.00 0.00 S ATOM 0 H CYS A 674 -5.326 -1.216 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.333 -0.106 -4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.524 -1.450 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.368 -2.904 -3.443 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.043 -2.117 -5.107 1.00 0.00 H new ATOM 232 N SER A 675 -6.943 -1.172 -5.663 1.00 0.00 N ATOM 233 CA SER A 675 -7.914 -1.761 -6.577 1.00 0.00 C ATOM 234 C SER A 675 -7.250 -2.783 -7.500 1.00 0.00 C ATOM 235 O SER A 675 -7.928 -3.582 -8.146 1.00 0.00 O ATOM 236 CB SER A 675 -8.589 -0.669 -7.409 1.00 0.00 C ATOM 237 OG SER A 675 -9.717 -1.179 -8.100 1.00 0.00 O ATOM 0 H SER A 675 -6.632 -0.236 -5.922 1.00 0.00 H new ATOM 0 HA SER A 675 -8.668 -2.275 -5.981 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.896 0.150 -6.759 1.00 0.00 H new ATOM 0 HB3 SER A 675 -7.876 -0.258 -8.124 1.00 0.00 H new ATOM 0 HG SER A 675 -9.537 -2.099 -8.385 1.00 0.00 H new ATOM 243 N GLY A 676 -5.920 -2.743 -7.567 1.00 0.00 N ATOM 244 CA GLY A 676 -5.193 -3.662 -8.423 1.00 0.00 C ATOM 245 C GLY A 676 -4.905 -4.997 -7.760 1.00 0.00 C ATOM 246 O GLY A 676 -4.831 -6.021 -8.438 1.00 0.00 O ATOM 0 H GLY A 676 -5.336 -2.091 -7.044 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.768 -3.832 -9.333 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.251 -3.202 -8.722 1.00 0.00 H new ATOM 250 N CYS A 677 -4.735 -4.997 -6.442 1.00 0.00 N ATOM 251 CA CYS A 677 -4.449 -6.235 -5.719 1.00 0.00 C ATOM 252 C CYS A 677 -5.425 -6.463 -4.564 1.00 0.00 C ATOM 253 O CYS A 677 -5.421 -7.528 -3.948 1.00 0.00 O ATOM 254 CB CYS A 677 -3.010 -6.227 -5.197 1.00 0.00 C ATOM 255 SG CYS A 677 -2.672 -4.944 -3.970 1.00 0.00 S ATOM 0 H CYS A 677 -4.789 -4.164 -5.856 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.573 -7.058 -6.423 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.789 -7.200 -4.758 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.331 -6.096 -6.039 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.767 -3.774 -4.528 1.00 0.00 H new ATOM 260 N ASN A 678 -6.263 -5.469 -4.269 1.00 0.00 N ATOM 261 CA ASN A 678 -7.236 -5.587 -3.187 1.00 0.00 C ATOM 262 C ASN A 678 -6.557 -5.930 -1.862 1.00 0.00 C ATOM 263 O ASN A 678 -7.172 -6.525 -0.977 1.00 0.00 O ATOM 264 CB ASN A 678 -8.278 -6.654 -3.527 1.00 0.00 C ATOM 265 CG ASN A 678 -8.921 -6.426 -4.879 1.00 0.00 C ATOM 266 OD1 ASN A 678 -8.265 -6.895 -5.934 1.00 0.00 O flip ATOM 267 ND2 ASN A 678 -9.996 -5.834 -4.977 1.00 0.00 N flip ATOM 0 H ASN A 678 -6.287 -4.577 -4.763 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.729 -4.621 -3.077 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.805 -7.636 -3.514 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -9.050 -6.662 -2.758 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.467 -5.490 -4.140 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.416 -5.688 -5.895 1.00 0.00 H new ATOM 274 N THR A 679 -5.287 -5.557 -1.733 1.00 0.00 N ATOM 275 CA THR A 679 -4.531 -5.836 -0.517 1.00 0.00 C ATOM 276 C THR A 679 -4.052 -4.549 0.149 1.00 0.00 C ATOM 277 O THR A 679 -4.437 -4.241 1.276 1.00 0.00 O ATOM 278 CB THR A 679 -3.333 -6.733 -0.833 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.725 -7.823 -1.649 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.668 -7.301 0.402 1.00 0.00 C ATOM 0 H THR A 679 -4.761 -5.062 -2.454 1.00 0.00 H new ATOM 0 HA THR A 679 -5.196 -6.351 0.177 1.00 0.00 H new ATOM 0 HB THR A 679 -2.619 -6.090 -1.347 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.165 -7.485 -2.457 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.826 -7.928 0.107 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.310 -6.485 1.030 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.388 -7.900 0.960 1.00 0.00 H new ATOM 288 N ALA A 680 -3.206 -3.801 -0.556 1.00 0.00 N ATOM 289 CA ALA A 680 -2.668 -2.547 -0.036 1.00 0.00 C ATOM 290 C ALA A 680 -3.771 -1.657 0.528 1.00 0.00 C ATOM 291 O ALA A 680 -4.850 -1.545 -0.055 1.00 0.00 O ATOM 292 CB ALA A 680 -1.897 -1.814 -1.124 1.00 0.00 C ATOM 0 H ALA A 680 -2.878 -4.043 -1.491 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.987 -2.787 0.781 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.501 -0.881 -0.724 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.074 -2.439 -1.470 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.563 -1.597 -1.959 1.00 0.00 H new ATOM 298 N ARG A 681 -3.494 -1.027 1.666 1.00 0.00 N ATOM 299 CA ARG A 681 -4.462 -0.145 2.310 1.00 0.00 C ATOM 300 C ARG A 681 -3.870 1.242 2.539 1.00 0.00 C ATOM 301 O ARG A 681 -2.687 1.377 2.854 1.00 0.00 O ATOM 302 CB ARG A 681 -4.917 -0.742 3.644 1.00 0.00 C ATOM 303 CG ARG A 681 -5.824 -1.952 3.494 1.00 0.00 C ATOM 304 CD ARG A 681 -7.261 -1.624 3.869 1.00 0.00 C ATOM 305 NE ARG A 681 -8.166 -2.741 3.606 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.489 -2.669 3.727 1.00 0.00 C ATOM 307 NH1 ARG A 681 -10.066 -1.535 4.106 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.238 -3.731 3.467 1.00 0.00 N ATOM 0 H ARG A 681 -2.606 -1.111 2.161 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.322 -0.048 1.648 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.038 -1.027 4.223 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.440 0.025 4.215 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -5.788 -2.309 2.465 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.458 -2.762 4.125 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.308 -1.361 4.926 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.591 -0.750 3.307 1.00 0.00 H new ATOM 0 HE ARG A 681 -7.759 -3.629 3.312 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -9.495 -0.714 4.306 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -11.081 -1.485 4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -9.800 -4.604 3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.252 -3.675 3.560 1.00 0.00 H new ATOM 322 N TYR A 682 -4.697 2.269 2.381 1.00 0.00 N ATOM 323 CA TYR A 682 -4.255 3.646 2.572 1.00 0.00 C ATOM 324 C TYR A 682 -5.402 4.518 3.072 1.00 0.00 C ATOM 325 O TYR A 682 -6.557 4.093 3.091 1.00 0.00 O ATOM 326 CB TYR A 682 -3.698 4.212 1.265 1.00 0.00 C ATOM 327 CG TYR A 682 -2.470 3.484 0.767 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.225 3.709 1.341 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.556 2.570 -0.277 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.100 3.045 0.890 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.435 1.902 -0.733 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.210 2.143 -0.147 1.00 0.00 C ATOM 333 OH TYR A 682 0.907 1.480 -0.599 1.00 0.00 O ATOM 0 H TYR A 682 -5.679 2.174 2.121 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.466 3.648 3.324 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.473 4.167 0.500 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.453 5.264 1.409 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.135 4.415 2.153 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.513 2.379 -0.739 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.860 3.232 1.347 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.518 1.194 -1.545 1.00 0.00 H new ATOM 0 HH TYR A 682 0.657 0.880 -1.333 1.00 0.00 H new ATOM 343 N CYS A 683 -5.071 5.740 3.476 1.00 0.00 N ATOM 344 CA CYS A 683 -6.072 6.677 3.979 1.00 0.00 C ATOM 345 C CYS A 683 -6.509 7.661 2.893 1.00 0.00 C ATOM 346 O CYS A 683 -7.533 8.330 3.030 1.00 0.00 O ATOM 347 CB CYS A 683 -5.526 7.438 5.188 1.00 0.00 C ATOM 348 SG CYS A 683 -4.267 8.671 4.782 1.00 0.00 S ATOM 0 H CYS A 683 -4.119 6.105 3.465 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.945 6.100 4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.354 7.934 5.695 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.103 6.722 5.893 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.279 8.574 5.621 1.00 0.00 H new ATOM 353 N GLY A 684 -5.729 7.752 1.817 1.00 0.00 N ATOM 354 CA GLY A 684 -6.065 8.667 0.740 1.00 0.00 C ATOM 355 C GLY A 684 -5.330 8.353 -0.549 1.00 0.00 C ATOM 356 O GLY A 684 -4.538 7.414 -0.610 1.00 0.00 O ATOM 0 H GLY A 684 -4.876 7.212 1.673 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.139 8.629 0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.830 9.686 1.048 1.00 0.00 H new ATOM 360 N SER A 685 -5.601 9.144 -1.584 1.00 0.00 N ATOM 361 CA SER A 685 -4.969 8.953 -2.885 1.00 0.00 C ATOM 362 C SER A 685 -3.478 9.274 -2.832 1.00 0.00 C ATOM 363 O SER A 685 -2.663 8.568 -3.426 1.00 0.00 O ATOM 364 CB SER A 685 -5.653 9.828 -3.937 1.00 0.00 C ATOM 365 OG SER A 685 -6.679 9.115 -4.606 1.00 0.00 O ATOM 0 H SER A 685 -6.256 9.925 -1.546 1.00 0.00 H new ATOM 0 HA SER A 685 -5.080 7.904 -3.159 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.073 10.714 -3.460 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.916 10.175 -4.661 1.00 0.00 H new ATOM 0 HG SER A 685 -7.101 9.697 -5.272 1.00 0.00 H new ATOM 371 N PHE A 686 -3.126 10.342 -2.124 1.00 0.00 N ATOM 372 CA PHE A 686 -1.730 10.751 -2.007 1.00 0.00 C ATOM 373 C PHE A 686 -0.899 9.656 -1.347 1.00 0.00 C ATOM 374 O PHE A 686 0.183 9.312 -1.822 1.00 0.00 O ATOM 375 CB PHE A 686 -1.617 12.052 -1.207 1.00 0.00 C ATOM 376 CG PHE A 686 -2.047 11.924 0.227 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.388 11.978 0.571 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.107 11.749 1.231 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.785 11.862 1.890 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.499 11.632 2.551 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.838 11.689 2.882 1.00 0.00 C ATOM 0 H PHE A 686 -3.785 10.939 -1.624 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.342 10.922 -3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.583 12.397 -1.237 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.223 12.818 -1.691 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.132 12.112 -0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.058 11.704 0.979 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.833 11.906 2.145 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.757 11.496 3.324 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.145 11.599 3.914 1.00 0.00 H new ATOM 391 N CYS A 687 -1.414 9.107 -0.251 1.00 0.00 N ATOM 392 CA CYS A 687 -0.720 8.048 0.472 1.00 0.00 C ATOM 393 C CYS A 687 -0.490 6.840 -0.426 1.00 0.00 C ATOM 394 O CYS A 687 0.555 6.192 -0.358 1.00 0.00 O ATOM 395 CB CYS A 687 -1.518 7.635 1.708 1.00 0.00 C ATOM 396 SG CYS A 687 -1.098 8.570 3.196 1.00 0.00 S ATOM 0 H CYS A 687 -2.309 9.378 0.155 1.00 0.00 H new ATOM 0 HA CYS A 687 0.249 8.434 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.581 7.759 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.352 6.575 1.898 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.524 9.792 3.075 1.00 0.00 H new ATOM 401 N GLN A 688 -1.468 6.545 -1.276 1.00 0.00 N ATOM 402 CA GLN A 688 -1.365 5.420 -2.195 1.00 0.00 C ATOM 403 C GLN A 688 -0.326 5.706 -3.272 1.00 0.00 C ATOM 404 O GLN A 688 0.375 4.803 -3.727 1.00 0.00 O ATOM 405 CB GLN A 688 -2.723 5.134 -2.839 1.00 0.00 C ATOM 406 CG GLN A 688 -2.854 3.719 -3.378 1.00 0.00 C ATOM 407 CD GLN A 688 -4.278 3.202 -3.314 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.917 3.237 -2.263 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.782 2.718 -4.443 1.00 0.00 N ATOM 0 H GLN A 688 -2.340 7.070 -1.347 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.051 4.542 -1.631 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.508 5.308 -2.104 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.886 5.841 -3.653 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -2.508 3.694 -4.411 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.204 3.055 -2.808 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -4.216 2.709 -5.291 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.735 2.356 -4.462 1.00 0.00 H new ATOM 418 N HIS A 689 -0.230 6.970 -3.675 1.00 0.00 N ATOM 419 CA HIS A 689 0.726 7.380 -4.697 1.00 0.00 C ATOM 420 C HIS A 689 2.152 7.346 -4.154 1.00 0.00 C ATOM 421 O HIS A 689 3.081 6.936 -4.849 1.00 0.00 O ATOM 422 CB HIS A 689 0.390 8.785 -5.204 1.00 0.00 C ATOM 423 CG HIS A 689 -0.160 8.802 -6.597 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.292 9.507 -6.950 1.00 0.00 N ATOM 425 CD2 HIS A 689 0.274 8.200 -7.729 1.00 0.00 C ATOM 426 CE1 HIS A 689 -1.531 9.335 -8.239 1.00 0.00 C ATOM 427 NE2 HIS A 689 -0.596 8.547 -8.733 1.00 0.00 N ATOM 0 H HIS A 689 -0.804 7.729 -3.308 1.00 0.00 H new ATOM 0 HA HIS A 689 0.658 6.677 -5.527 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.335 9.242 -4.530 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.289 9.400 -5.169 1.00 0.00 H new ATOM 0 HD2 HIS A 689 1.142 7.565 -7.825 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.352 9.766 -8.793 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -0.530 8.244 -9.705 1.00 0.00 H new ATOM 436 N LYS A 690 2.317 7.780 -2.908 1.00 0.00 N ATOM 437 CA LYS A 690 3.630 7.797 -2.273 1.00 0.00 C ATOM 438 C LYS A 690 4.175 6.382 -2.125 1.00 0.00 C ATOM 439 O LYS A 690 5.346 6.122 -2.404 1.00 0.00 O ATOM 440 CB LYS A 690 3.548 8.473 -0.903 1.00 0.00 C ATOM 441 CG LYS A 690 3.268 9.965 -0.975 1.00 0.00 C ATOM 442 CD LYS A 690 3.004 10.549 0.402 1.00 0.00 C ATOM 443 CE LYS A 690 4.268 10.579 1.246 1.00 0.00 C ATOM 444 NZ LYS A 690 5.388 11.267 0.544 1.00 0.00 N ATOM 0 H LYS A 690 1.559 8.124 -2.319 1.00 0.00 H new ATOM 0 HA LYS A 690 4.309 8.365 -2.908 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.764 7.993 -0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.486 8.313 -0.372 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.117 10.474 -1.430 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.407 10.144 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 690 2.609 11.560 0.300 1.00 0.00 H new ATOM 0 HD3 LYS A 690 2.241 9.958 0.909 1.00 0.00 H new ATOM 0 HE2 LYS A 690 4.063 11.087 2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 690 4.565 9.559 1.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 6.092 11.583 1.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 5.835 10.608 -0.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.020 12.090 0.026 1.00 0.00 H new ATOM 458 N ASP A 691 3.315 5.469 -1.686 1.00 0.00 N ATOM 459 CA ASP A 691 3.706 4.075 -1.503 1.00 0.00 C ATOM 460 C ASP A 691 3.568 3.290 -2.806 1.00 0.00 C ATOM 461 O ASP A 691 4.116 2.199 -2.943 1.00 0.00 O ATOM 462 CB ASP A 691 2.856 3.425 -0.410 1.00 0.00 C ATOM 463 CG ASP A 691 3.230 3.909 0.977 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.107 5.125 1.236 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.646 3.071 1.805 1.00 0.00 O ATOM 0 H ASP A 691 2.343 5.669 -1.450 1.00 0.00 H new ATOM 0 HA ASP A 691 4.753 4.056 -1.201 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.804 3.640 -0.596 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.973 2.342 -0.458 1.00 0.00 H new ATOM 470 N TRP A 692 2.820 3.845 -3.755 1.00 0.00 N ATOM 471 CA TRP A 692 2.594 3.195 -5.042 1.00 0.00 C ATOM 472 C TRP A 692 3.909 2.797 -5.714 1.00 0.00 C ATOM 473 O TRP A 692 4.028 1.690 -6.237 1.00 0.00 O ATOM 474 CB TRP A 692 1.777 4.130 -5.947 1.00 0.00 C ATOM 475 CG TRP A 692 2.054 3.986 -7.416 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.344 4.993 -8.287 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.066 2.776 -8.184 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.536 4.491 -9.549 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.371 3.130 -9.515 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.849 1.429 -7.879 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.464 2.186 -10.534 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.942 0.494 -8.893 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.247 0.875 -10.205 1.00 0.00 C ATOM 0 H TRP A 692 2.358 4.749 -3.656 1.00 0.00 H new ATOM 0 HA TRP A 692 2.034 2.275 -4.872 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.717 3.947 -5.772 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.975 5.161 -5.654 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.413 6.038 -8.022 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.764 5.040 -10.378 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.613 1.125 -6.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.699 2.477 -11.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.776 -0.549 -8.669 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.312 0.119 -10.974 1.00 0.00 H new ATOM 494 N GLU A 693 4.892 3.695 -5.711 1.00 0.00 N ATOM 495 CA GLU A 693 6.174 3.395 -6.342 1.00 0.00 C ATOM 496 C GLU A 693 6.803 2.145 -5.734 1.00 0.00 C ATOM 497 O GLU A 693 7.225 1.241 -6.453 1.00 0.00 O ATOM 498 CB GLU A 693 7.127 4.583 -6.195 1.00 0.00 C ATOM 499 CG GLU A 693 7.965 4.847 -7.435 1.00 0.00 C ATOM 500 CD GLU A 693 8.078 6.324 -7.759 1.00 0.00 C ATOM 501 OE1 GLU A 693 7.136 6.872 -8.370 1.00 0.00 O ATOM 502 OE2 GLU A 693 9.108 6.934 -7.402 1.00 0.00 O ATOM 0 H GLU A 693 4.828 4.620 -5.287 1.00 0.00 H new ATOM 0 HA GLU A 693 5.995 3.209 -7.401 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.548 5.476 -5.961 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.791 4.403 -5.349 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.963 4.433 -7.289 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.525 4.325 -8.285 1.00 0.00 H new ATOM 509 N LYS A 694 6.834 2.084 -4.405 1.00 0.00 N ATOM 510 CA LYS A 694 7.375 0.925 -3.702 1.00 0.00 C ATOM 511 C LYS A 694 6.436 -0.269 -3.839 1.00 0.00 C ATOM 512 O LYS A 694 6.875 -1.416 -3.919 1.00 0.00 O ATOM 513 CB LYS A 694 7.603 1.252 -2.223 1.00 0.00 C ATOM 514 CG LYS A 694 6.356 1.734 -1.503 1.00 0.00 C ATOM 515 CD LYS A 694 6.606 1.911 -0.014 1.00 0.00 C ATOM 516 CE LYS A 694 6.641 0.574 0.707 1.00 0.00 C ATOM 517 NZ LYS A 694 6.739 0.742 2.183 1.00 0.00 N ATOM 0 H LYS A 694 6.490 2.824 -3.793 1.00 0.00 H new ATOM 0 HA LYS A 694 8.333 0.668 -4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 694 7.982 0.363 -1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 694 8.375 2.017 -2.144 1.00 0.00 H new ATOM 0 HG2 LYS A 694 6.029 2.681 -1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 694 5.548 1.019 -1.655 1.00 0.00 H new ATOM 0 HD2 LYS A 694 7.551 2.432 0.138 1.00 0.00 H new ATOM 0 HD3 LYS A 694 5.824 2.537 0.416 1.00 0.00 H new ATOM 0 HE2 LYS A 694 5.742 0.007 0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 694 7.491 -0.009 0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 6.760 -0.193 2.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 7.610 1.261 2.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 5.915 1.276 2.527 1.00 0.00 H new ATOM 531 N HIS A 695 5.139 0.017 -3.836 1.00 0.00 N ATOM 532 CA HIS A 695 4.111 -1.014 -3.930 1.00 0.00 C ATOM 533 C HIS A 695 4.233 -1.840 -5.207 1.00 0.00 C ATOM 534 O HIS A 695 3.883 -3.021 -5.223 1.00 0.00 O ATOM 535 CB HIS A 695 2.725 -0.372 -3.861 1.00 0.00 C ATOM 536 CG HIS A 695 1.613 -1.360 -3.713 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.656 -2.443 -2.863 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.405 -1.413 -4.327 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.498 -3.107 -2.986 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.296 -2.522 -3.861 1.00 0.00 N ATOM 0 H HIS A 695 4.771 0.966 -3.769 1.00 0.00 H new ATOM 0 HA HIS A 695 4.252 -1.691 -3.088 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.697 0.322 -3.021 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.560 0.215 -4.765 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.431 -2.695 -2.249 1.00 0.00 H new ATOM 0 HD2 HIS A 695 0.044 -0.707 -5.061 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.248 -4.004 -2.439 1.00 0.00 H new ATOM 548 N HIS A 696 4.718 -1.221 -6.279 1.00 0.00 N ATOM 549 CA HIS A 696 4.867 -1.913 -7.556 1.00 0.00 C ATOM 550 C HIS A 696 5.853 -3.082 -7.460 1.00 0.00 C ATOM 551 O HIS A 696 5.942 -3.899 -8.376 1.00 0.00 O ATOM 552 CB HIS A 696 5.309 -0.925 -8.647 1.00 0.00 C ATOM 553 CG HIS A 696 6.796 -0.785 -8.791 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.671 -0.893 -7.730 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.561 -0.543 -9.883 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.908 -0.723 -8.163 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.868 -0.510 -9.465 1.00 0.00 N ATOM 0 H HIS A 696 5.014 -0.245 -6.290 1.00 0.00 H new ATOM 0 HA HIS A 696 3.895 -2.328 -7.823 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.892 -1.246 -9.602 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.884 0.054 -8.427 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.208 -0.402 -10.894 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.800 -0.753 -7.555 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.678 -0.347 -10.064 1.00 0.00 H new ATOM 566 N HIS A 697 6.584 -3.167 -6.350 1.00 0.00 N ATOM 567 CA HIS A 697 7.544 -4.246 -6.152 1.00 0.00 C ATOM 568 C HIS A 697 6.836 -5.561 -5.837 1.00 0.00 C ATOM 569 O HIS A 697 7.375 -6.639 -6.086 1.00 0.00 O ATOM 570 CB HIS A 697 8.512 -3.895 -5.021 1.00 0.00 C ATOM 571 CG HIS A 697 9.702 -3.107 -5.474 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.716 -3.648 -6.235 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.039 -1.812 -5.268 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.626 -2.719 -6.478 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.238 -1.597 -5.902 1.00 0.00 N ATOM 0 H HIS A 697 6.529 -2.503 -5.578 1.00 0.00 H new ATOM 0 HA HIS A 697 8.104 -4.370 -7.079 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.978 -3.326 -4.260 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.855 -4.815 -4.548 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.471 -1.083 -4.709 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.532 -2.856 -7.050 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.746 -0.713 -5.924 1.00 0.00 H new ATOM 584 N ILE A 698 5.631 -5.469 -5.278 1.00 0.00 N ATOM 585 CA ILE A 698 4.865 -6.660 -4.923 1.00 0.00 C ATOM 586 C ILE A 698 3.495 -6.687 -5.602 1.00 0.00 C ATOM 587 O ILE A 698 2.722 -7.625 -5.409 1.00 0.00 O ATOM 588 CB ILE A 698 4.665 -6.761 -3.398 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.891 -5.548 -2.877 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.009 -6.879 -2.693 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.389 -5.692 -2.997 1.00 0.00 C ATOM 0 H ILE A 698 5.167 -4.587 -5.062 1.00 0.00 H new ATOM 0 HA ILE A 698 5.447 -7.512 -5.274 1.00 0.00 H new ATOM 0 HB ILE A 698 4.083 -7.658 -3.185 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.150 -5.384 -1.831 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.208 -4.662 -3.426 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.850 -6.949 -1.617 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.526 -7.772 -3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.614 -6.000 -2.914 1.00 0.00 H new ATOM 0 HD11 ILE A 698 1.905 -4.796 -2.609 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.119 -5.825 -4.045 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.060 -6.559 -2.424 1.00 0.00 H new ATOM 603 N CYS A 699 3.192 -5.661 -6.394 1.00 0.00 N ATOM 604 CA CYS A 699 1.910 -5.590 -7.086 1.00 0.00 C ATOM 605 C CYS A 699 2.050 -6.034 -8.539 1.00 0.00 C ATOM 606 O CYS A 699 3.127 -5.935 -9.128 1.00 0.00 O ATOM 607 CB CYS A 699 1.346 -4.168 -7.025 1.00 0.00 C ATOM 608 SG CYS A 699 -0.457 -4.084 -7.137 1.00 0.00 S ATOM 0 H CYS A 699 3.814 -4.872 -6.571 1.00 0.00 H new ATOM 0 HA CYS A 699 1.219 -6.266 -6.583 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.664 -3.702 -6.092 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.778 -3.582 -7.837 1.00 0.00 H new ATOM 0 HG CYS A 699 -0.978 -4.385 -5.985 1.00 0.00 H new