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= -3.45! C(o=-4!,f=-6.6!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.506 X(o=-4,f=-3.8) USER MOD Set 2.1: A 663 CYS SG : rot 150:sc= -0.158 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0974 X(o=4.4,f=4.1) USER MOD Set 2.3: A 666 CYS SG : rot 66:sc= 1.64 USER MOD Set 2.4: A 683 CYS SG : rot -133:sc= 1.05 USER MOD Set 2.5: A 687 CYS SG : rot 75:sc= 1.73 USER MOD Set 3.1: A 674 CYS SG : rot 161:sc= 1.59 USER MOD Set 3.2: A 677 CYS SG : rot -67:sc= 0.624 USER MOD Set 3.3: A 695 HIS : no HE2:sc= -2.7! K(o=-0.43!,f=-4.2) USER MOD Set 3.4: A 699 CYS SG : rot 84:sc= 0.0532 USER MOD Single : A 662 SER OG : rot 57:sc= 0.0417 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 77:sc= 1.18 USER MOD Single : A 673 THR OG1 : rot 180:sc= -0.0233 USER MOD Single : A 675 SER OG : rot 180:sc= 0.0874 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 61:sc= 0.378 USER MOD Single : A 682 TYR OH : rot 180:sc= 0 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -2.02 K(o=-2,f=-3!) USER MOD Single : A 689 HIS : no HD1:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 690 LYS NZ :NH3+ 158:sc= -0.153 (180deg=-0.755) USER MOD Single : A 694 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.398) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.885 0.078 9.472 1.00 0.00 N ATOM 51 CA SER A 662 -3.924 1.169 9.587 1.00 0.00 C ATOM 52 C SER A 662 -3.299 1.482 8.233 1.00 0.00 C ATOM 53 O SER A 662 -3.103 0.587 7.410 1.00 0.00 O ATOM 54 CB SER A 662 -2.833 0.812 10.597 1.00 0.00 C ATOM 55 OG SER A 662 -2.245 1.978 11.147 1.00 0.00 O ATOM 0 HA SER A 662 -4.454 2.055 9.937 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.258 0.204 11.396 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.066 0.209 10.111 1.00 0.00 H new ATOM 0 HG SER A 662 -2.939 2.528 11.567 1.00 0.00 H new ATOM 61 N CYS A 663 -2.987 2.754 8.001 1.00 0.00 N ATOM 62 CA CYS A 663 -2.386 3.176 6.741 1.00 0.00 C ATOM 63 C CYS A 663 -0.947 2.684 6.631 1.00 0.00 C ATOM 64 O CYS A 663 -0.142 2.874 7.543 1.00 0.00 O ATOM 65 CB CYS A 663 -2.424 4.701 6.628 1.00 0.00 C ATOM 66 SG CYS A 663 -2.041 5.336 4.980 1.00 0.00 S ATOM 0 H CYS A 663 -3.141 3.509 8.669 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.962 2.739 5.925 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.415 5.050 6.918 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.716 5.124 7.341 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.669 6.459 4.791 1.00 0.00 H new ATOM 71 N TRP A 664 -0.633 2.045 5.508 1.00 0.00 N ATOM 72 CA TRP A 664 0.706 1.515 5.272 1.00 0.00 C ATOM 73 C TRP A 664 1.775 2.602 5.393 1.00 0.00 C ATOM 74 O TRP A 664 2.954 2.299 5.568 1.00 0.00 O ATOM 75 CB TRP A 664 0.780 0.861 3.891 1.00 0.00 C ATOM 76 CG TRP A 664 -0.003 -0.412 3.797 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.179 -0.696 4.428 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.333 -1.574 3.029 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.597 -1.964 4.101 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.685 -2.523 3.243 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.394 -1.904 2.181 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.671 -3.779 2.640 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.407 -3.150 1.584 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.380 -4.075 1.815 1.00 0.00 C ATOM 0 H TRP A 664 -1.290 1.881 4.745 1.00 0.00 H new ATOM 0 HA TRP A 664 0.903 0.766 6.039 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.410 1.563 3.144 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.823 0.657 3.648 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.705 -0.022 5.088 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.446 -2.415 4.441 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.190 -1.198 1.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.461 -4.493 2.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.223 -3.416 0.928 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.419 -5.040 1.332 1.00 0.00 H new ATOM 95 N ASN A 665 1.364 3.865 5.295 1.00 0.00 N ATOM 96 CA ASN A 665 2.297 4.983 5.391 1.00 0.00 C ATOM 97 C ASN A 665 2.065 5.779 6.676 1.00 0.00 C ATOM 98 O ASN A 665 2.956 5.891 7.517 1.00 0.00 O ATOM 99 CB ASN A 665 2.146 5.892 4.164 1.00 0.00 C ATOM 100 CG ASN A 665 2.804 7.247 4.344 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.026 7.372 4.265 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.993 8.269 4.588 1.00 0.00 N ATOM 0 H ASN A 665 0.392 4.138 5.149 1.00 0.00 H new ATOM 0 HA ASN A 665 3.312 4.587 5.420 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.580 5.396 3.296 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.086 6.034 3.953 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.377 9.205 4.719 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.986 8.118 4.645 1.00 0.00 H new ATOM 109 N CYS A 666 0.876 6.359 6.796 1.00 0.00 N ATOM 110 CA CYS A 666 0.536 7.184 7.953 1.00 0.00 C ATOM 111 C CYS A 666 0.782 6.471 9.278 1.00 0.00 C ATOM 112 O CYS A 666 1.296 7.074 10.221 1.00 0.00 O ATOM 113 CB CYS A 666 -0.918 7.646 7.877 1.00 0.00 C ATOM 114 SG CYS A 666 -1.223 8.890 6.604 1.00 0.00 S ATOM 0 H CYS A 666 0.130 6.274 6.106 1.00 0.00 H new ATOM 0 HA CYS A 666 1.198 8.050 7.920 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.554 6.782 7.687 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.212 8.051 8.845 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.033 8.365 5.430 1.00 0.00 H new ATOM 119 N GLY A 667 0.415 5.195 9.363 1.00 0.00 N ATOM 120 CA GLY A 667 0.612 4.458 10.597 1.00 0.00 C ATOM 121 C GLY A 667 -0.498 4.697 11.606 1.00 0.00 C ATOM 122 O GLY A 667 -0.485 4.125 12.695 1.00 0.00 O ATOM 0 H GLY A 667 -0.012 4.662 8.605 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.671 3.393 10.374 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.567 4.745 11.038 1.00 0.00 H new ATOM 126 N ARG A 668 -1.460 5.544 11.246 1.00 0.00 N ATOM 127 CA ARG A 668 -2.575 5.852 12.133 1.00 0.00 C ATOM 128 C ARG A 668 -3.822 5.066 11.744 1.00 0.00 C ATOM 129 O ARG A 668 -4.253 4.168 12.467 1.00 0.00 O ATOM 130 CB ARG A 668 -2.875 7.353 12.112 1.00 0.00 C ATOM 131 CG ARG A 668 -3.341 7.899 13.453 1.00 0.00 C ATOM 132 CD ARG A 668 -4.536 7.124 13.985 1.00 0.00 C ATOM 133 NE ARG A 668 -5.140 7.778 15.144 1.00 0.00 N ATOM 134 CZ ARG A 668 -5.944 7.161 16.008 1.00 0.00 C ATOM 135 NH1 ARG A 668 -6.241 5.877 15.848 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.452 7.830 17.033 1.00 0.00 N ATOM 0 H ARG A 668 -1.488 6.027 10.348 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.288 5.560 13.143 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -1.979 7.890 11.802 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.641 7.552 11.362 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.523 7.848 14.172 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.606 8.951 13.346 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.282 7.022 13.197 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -4.222 6.117 14.260 1.00 0.00 H new ATOM 0 HE ARG A 668 -4.934 8.765 15.300 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -5.853 5.358 15.060 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -6.857 5.409 16.513 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.227 8.817 17.160 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -7.068 7.358 17.695 1.00 0.00 H new ATOM 150 N LYS A 669 -4.397 5.411 10.599 1.00 0.00 N ATOM 151 CA LYS A 669 -5.598 4.741 10.114 1.00 0.00 C ATOM 152 C LYS A 669 -5.692 4.810 8.592 1.00 0.00 C ATOM 153 O LYS A 669 -5.306 5.806 7.979 1.00 0.00 O ATOM 154 CB LYS A 669 -6.845 5.368 10.740 1.00 0.00 C ATOM 155 CG LYS A 669 -8.092 4.507 10.607 1.00 0.00 C ATOM 156 CD LYS A 669 -8.182 3.482 11.725 1.00 0.00 C ATOM 157 CE LYS A 669 -9.423 2.614 11.586 1.00 0.00 C ATOM 158 NZ LYS A 669 -10.559 3.136 12.395 1.00 0.00 N ATOM 0 H LYS A 669 -4.051 6.151 9.988 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.537 3.693 10.407 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.655 5.557 11.797 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.030 6.335 10.272 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -8.978 5.142 10.622 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.082 3.997 9.644 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -7.293 2.852 11.715 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -8.200 3.993 12.688 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.716 2.565 10.537 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -9.191 1.596 11.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.386 2.517 12.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.289 3.159 13.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -10.797 4.098 12.079 1.00 0.00 H new ATOM 172 N ALA A 670 -6.209 3.742 7.991 1.00 0.00 N ATOM 173 CA ALA A 670 -6.359 3.674 6.543 1.00 0.00 C ATOM 174 C ALA A 670 -7.805 3.953 6.128 1.00 0.00 C ATOM 175 O ALA A 670 -8.529 4.664 6.825 1.00 0.00 O ATOM 176 CB ALA A 670 -5.901 2.312 6.037 1.00 0.00 C ATOM 0 H ALA A 670 -6.531 2.911 8.487 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.733 4.443 6.092 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.016 2.269 4.954 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.853 2.161 6.297 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.505 1.531 6.498 1.00 0.00 H new ATOM 182 N SER A 671 -8.225 3.389 4.995 1.00 0.00 N ATOM 183 CA SER A 671 -9.585 3.579 4.498 1.00 0.00 C ATOM 184 C SER A 671 -9.738 2.981 3.103 1.00 0.00 C ATOM 185 O SER A 671 -10.594 2.127 2.872 1.00 0.00 O ATOM 186 CB SER A 671 -9.943 5.068 4.466 1.00 0.00 C ATOM 187 OG SER A 671 -10.582 5.465 5.667 1.00 0.00 O ATOM 0 H SER A 671 -7.641 2.797 4.405 1.00 0.00 H new ATOM 0 HA SER A 671 -10.266 3.066 5.177 1.00 0.00 H new ATOM 0 HB2 SER A 671 -9.039 5.659 4.319 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.598 5.270 3.618 1.00 0.00 H new ATOM 0 HG SER A 671 -9.913 5.564 6.376 1.00 0.00 H new ATOM 193 N GLU A 672 -8.901 3.438 2.177 1.00 0.00 N ATOM 194 CA GLU A 672 -8.942 2.947 0.805 1.00 0.00 C ATOM 195 C GLU A 672 -8.083 1.696 0.648 1.00 0.00 C ATOM 196 O GLU A 672 -7.156 1.464 1.424 1.00 0.00 O ATOM 197 CB GLU A 672 -8.463 4.032 -0.161 1.00 0.00 C ATOM 198 CG GLU A 672 -9.287 5.308 -0.100 1.00 0.00 C ATOM 199 CD GLU A 672 -10.262 5.427 -1.256 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.915 4.990 -2.373 1.00 0.00 O ATOM 201 OE2 GLU A 672 -11.373 5.957 -1.042 1.00 0.00 O ATOM 0 H GLU A 672 -8.188 4.146 2.352 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.974 2.689 0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.423 4.270 0.060 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.491 3.640 -1.178 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -9.838 5.336 0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.618 6.169 -0.103 1.00 0.00 H new ATOM 208 N THR A 673 -8.407 0.889 -0.357 1.00 0.00 N ATOM 209 CA THR A 673 -7.676 -0.346 -0.617 1.00 0.00 C ATOM 210 C THR A 673 -7.259 -0.437 -2.082 1.00 0.00 C ATOM 211 O THR A 673 -8.021 -0.073 -2.977 1.00 0.00 O ATOM 212 CB THR A 673 -8.530 -1.558 -0.242 1.00 0.00 C ATOM 213 OG1 THR A 673 -9.028 -1.432 1.077 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.778 -2.869 -0.326 1.00 0.00 C ATOM 0 H THR A 673 -9.173 1.069 -1.006 1.00 0.00 H new ATOM 0 HA THR A 673 -6.776 -0.340 -0.003 1.00 0.00 H new ATOM 0 HB THR A 673 -9.341 -1.576 -0.970 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.573 -2.216 1.297 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.442 -3.688 -0.047 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.423 -3.020 -1.346 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.927 -2.844 0.354 1.00 0.00 H new ATOM 222 N CYS A 674 -6.046 -0.930 -2.318 1.00 0.00 N ATOM 223 CA CYS A 674 -5.525 -1.074 -3.676 1.00 0.00 C ATOM 224 C CYS A 674 -6.531 -1.785 -4.576 1.00 0.00 C ATOM 225 O CYS A 674 -6.932 -2.915 -4.302 1.00 0.00 O ATOM 226 CB CYS A 674 -4.205 -1.846 -3.657 1.00 0.00 C ATOM 227 SG CYS A 674 -3.329 -1.851 -5.239 1.00 0.00 S ATOM 0 H CYS A 674 -5.405 -1.237 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.350 -0.076 -4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.555 -1.415 -2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.403 -2.876 -3.361 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.079 -2.147 -5.042 1.00 0.00 H new ATOM 232 N SER A 675 -6.927 -1.121 -5.653 1.00 0.00 N ATOM 233 CA SER A 675 -7.879 -1.697 -6.594 1.00 0.00 C ATOM 234 C SER A 675 -7.199 -2.714 -7.510 1.00 0.00 C ATOM 235 O SER A 675 -7.867 -3.506 -8.175 1.00 0.00 O ATOM 236 CB SER A 675 -8.530 -0.595 -7.432 1.00 0.00 C ATOM 237 OG SER A 675 -7.672 0.526 -7.556 1.00 0.00 O ATOM 0 H SER A 675 -6.605 -0.185 -5.897 1.00 0.00 H new ATOM 0 HA SER A 675 -8.649 -2.212 -6.020 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.773 -0.982 -8.422 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.469 -0.289 -6.970 1.00 0.00 H new ATOM 0 HG SER A 675 -8.111 1.215 -8.097 1.00 0.00 H new ATOM 243 N GLY A 676 -5.868 -2.680 -7.547 1.00 0.00 N ATOM 244 CA GLY A 676 -5.126 -3.596 -8.394 1.00 0.00 C ATOM 245 C GLY A 676 -4.864 -4.939 -7.737 1.00 0.00 C ATOM 246 O GLY A 676 -4.797 -5.960 -8.422 1.00 0.00 O ATOM 0 H GLY A 676 -5.292 -2.035 -7.006 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.679 -3.754 -9.320 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.174 -3.140 -8.665 1.00 0.00 H new ATOM 250 N CYS A 677 -4.709 -4.952 -6.417 1.00 0.00 N ATOM 251 CA CYS A 677 -4.448 -6.199 -5.701 1.00 0.00 C ATOM 252 C CYS A 677 -5.446 -6.426 -4.563 1.00 0.00 C ATOM 253 O CYS A 677 -5.462 -7.496 -3.956 1.00 0.00 O ATOM 254 CB CYS A 677 -3.017 -6.212 -5.156 1.00 0.00 C ATOM 255 SG CYS A 677 -2.690 -4.957 -3.899 1.00 0.00 S ATOM 0 H CYS A 677 -4.759 -4.123 -5.825 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.570 -7.014 -6.414 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.810 -7.195 -4.734 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.324 -6.069 -5.985 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.740 -3.776 -4.441 1.00 0.00 H new ATOM 260 N ASN A 678 -6.281 -5.428 -4.276 1.00 0.00 N ATOM 261 CA ASN A 678 -7.275 -5.544 -3.213 1.00 0.00 C ATOM 262 C ASN A 678 -6.624 -5.899 -1.878 1.00 0.00 C ATOM 263 O ASN A 678 -7.260 -6.498 -1.009 1.00 0.00 O ATOM 264 CB ASN A 678 -8.317 -6.602 -3.579 1.00 0.00 C ATOM 265 CG ASN A 678 -9.472 -6.024 -4.376 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.479 -6.075 -5.606 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.455 -5.471 -3.676 1.00 0.00 N ATOM 0 H ASN A 678 -6.288 -4.532 -4.764 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.763 -4.575 -3.106 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.840 -7.393 -4.157 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.701 -7.060 -2.668 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -11.258 -5.066 -4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.407 -5.451 -2.657 1.00 0.00 H new ATOM 274 N THR A 679 -5.356 -5.537 -1.721 1.00 0.00 N ATOM 275 CA THR A 679 -4.625 -5.829 -0.492 1.00 0.00 C ATOM 276 C THR A 679 -4.139 -4.549 0.185 1.00 0.00 C ATOM 277 O THR A 679 -4.528 -4.246 1.312 1.00 0.00 O ATOM 278 CB THR A 679 -3.436 -6.744 -0.788 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.864 -7.926 -1.439 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.673 -7.154 0.453 1.00 0.00 C ATOM 0 H THR A 679 -4.813 -5.041 -2.428 1.00 0.00 H new ATOM 0 HA THR A 679 -5.309 -6.335 0.189 1.00 0.00 H new ATOM 0 HB THR A 679 -2.773 -6.159 -1.426 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.291 -7.694 -2.290 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.843 -7.802 0.172 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.287 -6.266 0.953 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.339 -7.690 1.129 1.00 0.00 H new ATOM 288 N ALA A 680 -3.282 -3.807 -0.510 1.00 0.00 N ATOM 289 CA ALA A 680 -2.733 -2.562 0.022 1.00 0.00 C ATOM 290 C ALA A 680 -3.830 -1.660 0.580 1.00 0.00 C ATOM 291 O ALA A 680 -4.899 -1.523 -0.014 1.00 0.00 O ATOM 292 CB ALA A 680 -1.945 -1.832 -1.057 1.00 0.00 C ATOM 0 H ALA A 680 -2.952 -4.046 -1.445 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.063 -2.816 0.843 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.541 -0.906 -0.649 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.127 -2.465 -1.401 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.603 -1.602 -1.895 1.00 0.00 H new ATOM 298 N ARG A 681 -3.555 -1.045 1.727 1.00 0.00 N ATOM 299 CA ARG A 681 -4.515 -0.155 2.368 1.00 0.00 C ATOM 300 C ARG A 681 -3.916 1.233 2.573 1.00 0.00 C ATOM 301 O ARG A 681 -2.728 1.369 2.866 1.00 0.00 O ATOM 302 CB ARG A 681 -4.958 -0.729 3.716 1.00 0.00 C ATOM 303 CG ARG A 681 -5.712 -2.045 3.600 1.00 0.00 C ATOM 304 CD ARG A 681 -7.146 -1.912 4.088 1.00 0.00 C ATOM 305 NE ARG A 681 -7.653 -3.166 4.641 1.00 0.00 N ATOM 306 CZ ARG A 681 -8.017 -4.210 3.900 1.00 0.00 C ATOM 307 NH1 ARG A 681 -7.930 -4.154 2.576 1.00 0.00 N ATOM 308 NH2 ARG A 681 -8.467 -5.312 4.483 1.00 0.00 N ATOM 0 H ARG A 681 -2.674 -1.148 2.231 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.382 -0.069 1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.080 -0.877 4.344 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.592 -0.000 4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -5.709 -2.376 2.562 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.199 -2.812 4.181 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.200 -1.132 4.848 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.783 -1.596 3.262 1.00 0.00 H new ATOM 0 HE ARG A 681 -7.733 -3.246 5.655 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.583 -3.309 2.123 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -8.210 -4.956 2.012 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -8.534 -5.360 5.500 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -8.746 -6.112 3.915 1.00 0.00 H new ATOM 322 N TYR A 682 -4.742 2.262 2.417 1.00 0.00 N ATOM 323 CA TYR A 682 -4.292 3.638 2.587 1.00 0.00 C ATOM 324 C TYR A 682 -5.429 4.519 3.095 1.00 0.00 C ATOM 325 O TYR A 682 -6.587 4.104 3.119 1.00 0.00 O ATOM 326 CB TYR A 682 -3.752 4.185 1.264 1.00 0.00 C ATOM 327 CG TYR A 682 -2.625 3.360 0.687 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.333 3.467 1.187 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.852 2.472 -0.357 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.300 2.712 0.664 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.824 1.714 -0.886 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.551 1.837 -0.372 1.00 0.00 C ATOM 333 OH TYR A 682 0.474 1.084 -0.896 1.00 0.00 O ATOM 0 H TYR A 682 -5.728 2.169 2.173 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.492 3.648 3.327 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.565 4.232 0.540 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.403 5.206 1.417 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.133 4.152 1.998 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.848 2.372 -0.762 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.698 2.807 1.065 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.017 1.029 -1.698 1.00 0.00 H new ATOM 0 HH TYR A 682 0.129 0.519 -1.618 1.00 0.00 H new ATOM 343 N CYS A 683 -5.085 5.734 3.506 1.00 0.00 N ATOM 344 CA CYS A 683 -6.074 6.676 4.021 1.00 0.00 C ATOM 345 C CYS A 683 -6.527 7.660 2.942 1.00 0.00 C ATOM 346 O CYS A 683 -7.544 8.335 3.100 1.00 0.00 O ATOM 347 CB CYS A 683 -5.504 7.440 5.219 1.00 0.00 C ATOM 348 SG CYS A 683 -4.237 8.655 4.788 1.00 0.00 S ATOM 0 H CYS A 683 -4.129 6.091 3.493 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.944 6.102 4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.320 7.949 5.733 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.081 6.725 5.924 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.222 8.526 5.590 1.00 0.00 H new ATOM 353 N GLY A 684 -5.770 7.745 1.850 1.00 0.00 N ATOM 354 CA GLY A 684 -6.125 8.660 0.780 1.00 0.00 C ATOM 355 C GLY A 684 -5.421 8.347 -0.526 1.00 0.00 C ATOM 356 O GLY A 684 -4.630 7.408 -0.605 1.00 0.00 O ATOM 0 H GLY A 684 -4.923 7.200 1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.203 8.625 0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.880 9.678 1.084 1.00 0.00 H new ATOM 360 N SER A 685 -5.717 9.138 -1.554 1.00 0.00 N ATOM 361 CA SER A 685 -5.116 8.949 -2.870 1.00 0.00 C ATOM 362 C SER A 685 -3.623 9.271 -2.851 1.00 0.00 C ATOM 363 O SER A 685 -2.824 8.578 -3.480 1.00 0.00 O ATOM 364 CB SER A 685 -5.822 9.826 -3.905 1.00 0.00 C ATOM 365 OG SER A 685 -5.877 11.176 -3.478 1.00 0.00 O ATOM 0 H SER A 685 -6.372 9.918 -1.500 1.00 0.00 H new ATOM 0 HA SER A 685 -5.235 7.900 -3.143 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.296 9.764 -4.858 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.832 9.453 -4.073 1.00 0.00 H new ATOM 0 HG SER A 685 -6.331 11.716 -4.158 1.00 0.00 H new ATOM 371 N PHE A 686 -3.254 10.326 -2.130 1.00 0.00 N ATOM 372 CA PHE A 686 -1.855 10.732 -2.042 1.00 0.00 C ATOM 373 C PHE A 686 -1.010 9.621 -1.428 1.00 0.00 C ATOM 374 O PHE A 686 0.058 9.285 -1.939 1.00 0.00 O ATOM 375 CB PHE A 686 -1.721 12.013 -1.216 1.00 0.00 C ATOM 376 CG PHE A 686 -2.193 11.871 0.203 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.536 12.004 0.518 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.292 11.604 1.224 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.972 11.874 1.824 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.723 11.474 2.530 1.00 0.00 C ATOM 381 CZ PHE A 686 -3.065 11.609 2.831 1.00 0.00 C ATOM 0 H PHE A 686 -3.900 10.912 -1.601 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.492 10.926 -3.051 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.676 12.324 -1.212 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.289 12.808 -1.700 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.250 12.211 -0.265 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.242 11.497 0.995 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -5.021 11.980 2.056 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -1.011 11.267 3.316 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.404 11.507 3.851 1.00 0.00 H new ATOM 391 N CYS A 687 -1.498 9.053 -0.332 1.00 0.00 N ATOM 392 CA CYS A 687 -0.790 7.976 0.351 1.00 0.00 C ATOM 393 C CYS A 687 -0.571 6.793 -0.584 1.00 0.00 C ATOM 394 O CYS A 687 0.468 6.135 -0.537 1.00 0.00 O ATOM 395 CB CYS A 687 -1.567 7.528 1.588 1.00 0.00 C ATOM 396 SG CYS A 687 -1.126 8.425 3.094 1.00 0.00 S ATOM 0 H CYS A 687 -2.381 9.320 0.103 1.00 0.00 H new ATOM 0 HA CYS A 687 0.183 8.355 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.633 7.654 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.395 6.463 1.747 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.651 9.614 3.060 1.00 0.00 H new ATOM 401 N GLN A 688 -1.555 6.533 -1.440 1.00 0.00 N ATOM 402 CA GLN A 688 -1.464 5.436 -2.396 1.00 0.00 C ATOM 403 C GLN A 688 -0.354 5.701 -3.408 1.00 0.00 C ATOM 404 O GLN A 688 0.360 4.786 -3.813 1.00 0.00 O ATOM 405 CB GLN A 688 -2.797 5.252 -3.122 1.00 0.00 C ATOM 406 CG GLN A 688 -3.839 4.503 -2.307 1.00 0.00 C ATOM 407 CD GLN A 688 -5.258 4.888 -2.680 1.00 0.00 C ATOM 408 OE1 GLN A 688 -5.766 5.923 -2.247 1.00 0.00 O ATOM 409 NE2 GLN A 688 -5.906 4.054 -3.485 1.00 0.00 N ATOM 0 H GLN A 688 -2.423 7.066 -1.491 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.230 4.523 -1.849 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.193 6.232 -3.389 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.622 4.714 -4.054 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -3.707 3.431 -2.453 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -3.679 4.703 -1.248 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -5.446 3.208 -3.820 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -6.864 4.260 -3.769 1.00 0.00 H new ATOM 418 N HIS A 689 -0.220 6.962 -3.811 1.00 0.00 N ATOM 419 CA HIS A 689 0.801 7.353 -4.778 1.00 0.00 C ATOM 420 C HIS A 689 2.193 7.309 -4.156 1.00 0.00 C ATOM 421 O HIS A 689 3.156 6.891 -4.797 1.00 0.00 O ATOM 422 CB HIS A 689 0.513 8.757 -5.313 1.00 0.00 C ATOM 423 CG HIS A 689 -0.315 8.763 -6.561 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.645 8.402 -6.584 1.00 0.00 N ATOM 425 CD2 HIS A 689 0.006 9.091 -7.835 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.106 8.506 -7.818 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.124 8.923 -8.596 1.00 0.00 N ATOM 0 H HIS A 689 -0.806 7.730 -3.483 1.00 0.00 H new ATOM 0 HA HIS A 689 0.773 6.642 -5.603 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.001 9.332 -4.543 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.458 9.263 -5.511 1.00 0.00 H new ATOM 0 HD2 HIS A 689 0.972 9.423 -8.187 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.115 8.287 -8.136 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -1.194 9.093 -9.599 1.00 0.00 H new ATOM 436 N LYS A 690 2.294 7.743 -2.904 1.00 0.00 N ATOM 437 CA LYS A 690 3.570 7.750 -2.199 1.00 0.00 C ATOM 438 C LYS A 690 4.114 6.332 -2.059 1.00 0.00 C ATOM 439 O LYS A 690 5.289 6.076 -2.330 1.00 0.00 O ATOM 440 CB LYS A 690 3.413 8.391 -0.818 1.00 0.00 C ATOM 441 CG LYS A 690 3.951 9.811 -0.743 1.00 0.00 C ATOM 442 CD LYS A 690 5.467 9.838 -0.856 1.00 0.00 C ATOM 443 CE LYS A 690 6.031 11.191 -0.455 1.00 0.00 C ATOM 444 NZ LYS A 690 5.642 11.568 0.931 1.00 0.00 N ATOM 0 H LYS A 690 1.508 8.094 -2.357 1.00 0.00 H new ATOM 0 HA LYS A 690 4.279 8.338 -2.782 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.357 8.396 -0.547 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.929 7.776 -0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.515 10.409 -1.543 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.647 10.267 0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.894 9.062 -0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.761 9.609 -1.880 1.00 0.00 H new ATOM 0 HE2 LYS A 690 7.118 11.168 -0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 690 5.677 11.952 -1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 6.313 12.271 1.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 4.684 11.973 0.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.657 10.723 1.538 1.00 0.00 H new ATOM 458 N ASP A 691 3.252 5.416 -1.635 1.00 0.00 N ATOM 459 CA ASP A 691 3.640 4.022 -1.457 1.00 0.00 C ATOM 460 C ASP A 691 3.540 3.249 -2.771 1.00 0.00 C ATOM 461 O ASP A 691 4.084 2.155 -2.899 1.00 0.00 O ATOM 462 CB ASP A 691 2.763 3.360 -0.394 1.00 0.00 C ATOM 463 CG ASP A 691 2.840 4.072 0.943 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.789 3.800 1.706 1.00 0.00 O ATOM 465 OD2 ASP A 691 1.950 4.903 1.224 1.00 0.00 O ATOM 0 H ASP A 691 2.278 5.614 -1.408 1.00 0.00 H new ATOM 0 HA ASP A 691 4.679 4.002 -1.128 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.728 3.347 -0.737 1.00 0.00 H new ATOM 0 HB3 ASP A 691 3.070 2.322 -0.268 1.00 0.00 H new ATOM 470 N TRP A 692 2.829 3.818 -3.741 1.00 0.00 N ATOM 471 CA TRP A 692 2.643 3.180 -5.040 1.00 0.00 C ATOM 472 C TRP A 692 3.976 2.777 -5.670 1.00 0.00 C ATOM 473 O TRP A 692 4.107 1.668 -6.188 1.00 0.00 O ATOM 474 CB TRP A 692 1.865 4.127 -5.967 1.00 0.00 C ATOM 475 CG TRP A 692 2.191 3.991 -7.426 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.517 5.002 -8.280 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.223 2.785 -8.200 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.749 4.505 -9.538 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.576 3.145 -9.517 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.988 1.439 -7.911 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.699 2.207 -10.538 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.110 0.508 -8.926 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.464 0.896 -10.225 1.00 0.00 C ATOM 0 H TRP A 692 2.370 4.724 -3.650 1.00 0.00 H new ATOM 0 HA TRP A 692 2.071 2.264 -4.895 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.798 3.951 -5.830 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.061 5.154 -5.660 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.583 6.045 -8.006 1.00 0.00 H new ATOM 0 HE1 TRP A 692 3.008 5.057 -10.355 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.716 1.131 -6.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.970 2.503 -11.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.929 -0.535 -8.714 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.553 0.144 -10.995 1.00 0.00 H new ATOM 494 N GLU A 693 4.961 3.671 -5.638 1.00 0.00 N ATOM 495 CA GLU A 693 6.261 3.368 -6.229 1.00 0.00 C ATOM 496 C GLU A 693 6.862 2.109 -5.608 1.00 0.00 C ATOM 497 O GLU A 693 7.303 1.208 -6.318 1.00 0.00 O ATOM 498 CB GLU A 693 7.217 4.549 -6.042 1.00 0.00 C ATOM 499 CG GLU A 693 8.083 4.829 -7.259 1.00 0.00 C ATOM 500 CD GLU A 693 9.491 5.249 -6.888 1.00 0.00 C ATOM 501 OE1 GLU A 693 10.244 4.404 -6.360 1.00 0.00 O ATOM 502 OE2 GLU A 693 9.842 6.425 -7.126 1.00 0.00 O ATOM 0 H GLU A 693 4.887 4.597 -5.216 1.00 0.00 H new ATOM 0 HA GLU A 693 6.115 3.192 -7.295 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.637 5.441 -5.806 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.862 4.352 -5.185 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.127 3.936 -7.883 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.620 5.613 -7.857 1.00 0.00 H new ATOM 509 N LYS A 694 6.848 2.040 -4.280 1.00 0.00 N ATOM 510 CA LYS A 694 7.358 0.875 -3.565 1.00 0.00 C ATOM 511 C LYS A 694 6.421 -0.315 -3.741 1.00 0.00 C ATOM 512 O LYS A 694 6.857 -1.463 -3.810 1.00 0.00 O ATOM 513 CB LYS A 694 7.538 1.192 -2.078 1.00 0.00 C ATOM 514 CG LYS A 694 6.251 1.592 -1.377 1.00 0.00 C ATOM 515 CD LYS A 694 6.431 1.644 0.131 1.00 0.00 C ATOM 516 CE LYS A 694 7.078 2.948 0.570 1.00 0.00 C ATOM 517 NZ LYS A 694 8.558 2.826 0.677 1.00 0.00 N ATOM 0 H LYS A 694 6.488 2.779 -3.676 1.00 0.00 H new ATOM 0 HA LYS A 694 8.330 0.616 -3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 694 7.957 0.319 -1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 694 8.264 1.998 -1.973 1.00 0.00 H new ATOM 0 HG2 LYS A 694 5.926 2.567 -1.739 1.00 0.00 H new ATOM 0 HG3 LYS A 694 5.464 0.881 -1.626 1.00 0.00 H new ATOM 0 HD2 LYS A 694 5.462 1.535 0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 694 7.046 0.804 0.454 1.00 0.00 H new ATOM 0 HE2 LYS A 694 6.829 3.734 -0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 694 6.668 3.250 1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 8.857 3.065 1.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 8.843 1.850 0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 9.010 3.478 0.004 1.00 0.00 H new ATOM 531 N HIS A 695 5.125 -0.024 -3.783 1.00 0.00 N ATOM 532 CA HIS A 695 4.098 -1.052 -3.918 1.00 0.00 C ATOM 533 C HIS A 695 4.265 -1.874 -5.192 1.00 0.00 C ATOM 534 O HIS A 695 3.913 -3.053 -5.226 1.00 0.00 O ATOM 535 CB HIS A 695 2.713 -0.405 -3.898 1.00 0.00 C ATOM 536 CG HIS A 695 1.597 -1.383 -3.706 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.691 -2.514 -2.927 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.338 -1.378 -4.210 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.513 -3.150 -2.982 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.344 -2.501 -3.748 1.00 0.00 N ATOM 0 H HIS A 695 4.758 0.926 -3.725 1.00 0.00 H new ATOM 0 HA HIS A 695 4.205 -1.733 -3.074 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.678 0.335 -3.098 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.558 0.131 -4.834 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.512 -2.815 -2.401 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.071 -0.623 -4.865 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.293 -4.073 -2.467 1.00 0.00 H new ATOM 548 N HIS A 696 4.793 -1.253 -6.243 1.00 0.00 N ATOM 549 CA HIS A 696 4.990 -1.940 -7.516 1.00 0.00 C ATOM 550 C HIS A 696 5.978 -3.104 -7.389 1.00 0.00 C ATOM 551 O HIS A 696 6.100 -3.920 -8.302 1.00 0.00 O ATOM 552 CB HIS A 696 5.463 -0.949 -8.589 1.00 0.00 C ATOM 553 CG HIS A 696 6.953 -0.805 -8.685 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.794 -0.914 -7.597 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.753 -0.562 -9.751 1.00 0.00 C ATOM 556 CE1 HIS A 696 9.044 -0.745 -7.989 1.00 0.00 C ATOM 557 NE2 HIS A 696 9.046 -0.530 -9.291 1.00 0.00 N ATOM 0 H HIS A 696 5.092 -0.278 -6.239 1.00 0.00 H new ATOM 0 HA HIS A 696 4.029 -2.358 -7.817 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.078 -1.269 -9.557 1.00 0.00 H new ATOM 0 HB3 HIS A 696 5.028 0.029 -8.380 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.433 -0.420 -10.773 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.916 -0.777 -7.352 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.874 -0.366 -9.863 1.00 0.00 H new ATOM 566 N HIS A 697 6.674 -3.184 -6.257 1.00 0.00 N ATOM 567 CA HIS A 697 7.635 -4.256 -6.029 1.00 0.00 C ATOM 568 C HIS A 697 6.923 -5.575 -5.738 1.00 0.00 C ATOM 569 O HIS A 697 7.456 -6.650 -6.013 1.00 0.00 O ATOM 570 CB HIS A 697 8.565 -3.902 -4.867 1.00 0.00 C ATOM 571 CG HIS A 697 9.761 -3.102 -5.280 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.505 -3.384 -6.407 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.344 -2.021 -4.708 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.494 -2.514 -6.509 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.418 -1.677 -5.492 1.00 0.00 N ATOM 0 H HIS A 697 6.590 -2.521 -5.487 1.00 0.00 H new ATOM 0 HA HIS A 697 8.227 -4.374 -6.937 1.00 0.00 H new ATOM 0 HB2 HIS A 697 8.003 -3.341 -4.120 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.901 -4.822 -4.388 1.00 0.00 H new ATOM 0 HD2 HIS A 697 10.024 -1.523 -3.805 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.238 -2.492 -7.292 1.00 0.00 H new ATOM 0 HE2 HIS A 697 12.054 -0.900 -5.316 1.00 0.00 H new ATOM 584 N ILE A 698 5.724 -5.487 -5.170 1.00 0.00 N ATOM 585 CA ILE A 698 4.952 -6.679 -4.833 1.00 0.00 C ATOM 586 C ILE A 698 3.574 -6.679 -5.496 1.00 0.00 C ATOM 587 O ILE A 698 2.793 -7.612 -5.307 1.00 0.00 O ATOM 588 CB ILE A 698 4.772 -6.816 -3.309 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.017 -5.607 -2.748 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.124 -6.966 -2.628 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.557 -5.884 -2.467 1.00 0.00 C ATOM 0 H ILE A 698 5.267 -4.606 -4.934 1.00 0.00 H new ATOM 0 HA ILE A 698 5.522 -7.527 -5.212 1.00 0.00 H new ATOM 0 HB ILE A 698 4.183 -7.711 -3.108 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.501 -5.282 -1.827 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.092 -4.781 -3.456 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.981 -7.062 -1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.626 -7.856 -3.008 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.736 -6.088 -2.836 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.085 -4.984 -2.072 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.059 -6.180 -3.390 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.473 -6.688 -1.736 1.00 0.00 H new ATOM 603 N CYS A 699 3.274 -5.638 -6.268 1.00 0.00 N ATOM 604 CA CYS A 699 1.985 -5.541 -6.943 1.00 0.00 C ATOM 605 C CYS A 699 2.116 -5.881 -8.424 1.00 0.00 C ATOM 606 O CYS A 699 3.217 -5.881 -8.975 1.00 0.00 O ATOM 607 CB CYS A 699 1.403 -4.135 -6.780 1.00 0.00 C ATOM 608 SG CYS A 699 -0.391 -4.049 -6.993 1.00 0.00 S ATOM 0 H CYS A 699 3.903 -4.854 -6.441 1.00 0.00 H new ATOM 0 HA CYS A 699 1.309 -6.262 -6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.659 -3.760 -5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.876 -3.471 -7.504 1.00 0.00 H new ATOM 0 HG CYS A 699 -0.976 -4.360 -5.875 1.00 0.00 H new