USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=18 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 :FLIP no HD1:sc= -4.68! C(o=-6.2!,f=-4.7!) USER MOD Set 1.2: A 697 HIS :FLIP no HD1:sc= -0.0498 X(o=-4.9,f=-4.7) USER MOD Set 2.1: A 663 CYS SG : rot 152:sc= -0.0955 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0997 X(o=4.6,f=4.3) USER MOD Set 2.3: A 666 CYS SG : rot 71:sc= 1.69 USER MOD Set 2.4: A 683 CYS SG : rot -135:sc= 1.07 USER MOD Set 2.5: A 687 CYS SG : rot 76:sc= 1.79 USER MOD Set 3.1: A 674 CYS SG : rot 158:sc= 1.65 USER MOD Set 3.2: A 677 CYS SG : rot -68:sc= 1.34 USER MOD Set 3.3: A 679 THR OG1 : rot 79:sc= 0.16 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -2.83! C(o=0.38!,f=-3.9!) USER MOD Set 3.5: A 699 CYS SG : rot 97:sc= 0.0477 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 172:sc= -1.23 USER MOD Single : A 673 THR OG1 : rot 180:sc= 0 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 682 TYR OH : rot 30:sc= -0.25 USER MOD Single : A 685 SER OG : rot 180:sc= 0.0813 USER MOD Single : A 688 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 689 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.0032) USER MOD Single : A 690 LYS NZ :NH3+ 142:sc= 0 (180deg=-0.234) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -5.033 0.199 9.451 1.00 0.00 N ATOM 51 CA SER A 662 -3.956 1.170 9.606 1.00 0.00 C ATOM 52 C SER A 662 -3.314 1.484 8.259 1.00 0.00 C ATOM 53 O SER A 662 -3.080 0.584 7.452 1.00 0.00 O ATOM 54 CB SER A 662 -2.900 0.641 10.578 1.00 0.00 C ATOM 55 OG SER A 662 -3.393 0.621 11.907 1.00 0.00 O ATOM 0 HA SER A 662 -4.381 2.089 10.010 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.601 -0.365 10.283 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.009 1.266 10.527 1.00 0.00 H new ATOM 0 HG SER A 662 -2.699 0.277 12.508 1.00 0.00 H new ATOM 61 N CYS A 663 -3.032 2.760 8.018 1.00 0.00 N ATOM 62 CA CYS A 663 -2.419 3.185 6.765 1.00 0.00 C ATOM 63 C CYS A 663 -0.977 2.698 6.672 1.00 0.00 C ATOM 64 O CYS A 663 -0.184 2.889 7.593 1.00 0.00 O ATOM 65 CB CYS A 663 -2.461 4.709 6.652 1.00 0.00 C ATOM 66 SG CYS A 663 -2.035 5.351 5.017 1.00 0.00 S ATOM 0 H CYS A 663 -3.218 3.518 8.674 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.984 2.747 5.943 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.462 5.053 6.914 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.776 5.134 7.385 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.636 6.488 4.827 1.00 0.00 H new ATOM 71 N TRP A 664 -0.647 2.058 5.553 1.00 0.00 N ATOM 72 CA TRP A 664 0.696 1.531 5.334 1.00 0.00 C ATOM 73 C TRP A 664 1.763 2.615 5.484 1.00 0.00 C ATOM 74 O TRP A 664 2.940 2.310 5.676 1.00 0.00 O ATOM 75 CB TRP A 664 0.793 0.892 3.946 1.00 0.00 C ATOM 76 CG TRP A 664 0.022 -0.387 3.830 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.133 -0.705 4.481 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.351 -1.521 3.018 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.545 -1.966 4.127 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.651 -2.490 3.229 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.393 -1.812 2.133 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.638 -3.725 2.587 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.404 -3.039 1.497 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.394 -3.982 1.726 1.00 0.00 C ATOM 0 H TRP A 664 -1.294 1.892 4.782 1.00 0.00 H new ATOM 0 HA TRP A 664 0.880 0.774 6.097 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.426 1.599 3.201 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.841 0.700 3.714 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.649 -0.058 5.175 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.380 -2.436 4.475 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.176 -1.091 1.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.415 -4.454 2.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.205 -3.275 0.812 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.430 -4.931 1.212 1.00 0.00 H new ATOM 95 N ASN A 665 1.356 3.880 5.395 1.00 0.00 N ATOM 96 CA ASN A 665 2.286 4.996 5.520 1.00 0.00 C ATOM 97 C ASN A 665 2.028 5.782 6.806 1.00 0.00 C ATOM 98 O ASN A 665 2.904 5.894 7.664 1.00 0.00 O ATOM 99 CB ASN A 665 2.163 5.915 4.298 1.00 0.00 C ATOM 100 CG ASN A 665 2.823 7.267 4.503 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.045 7.395 4.417 1.00 0.00 O ATOM 102 ND2 ASN A 665 2.012 8.282 4.776 1.00 0.00 N ATOM 0 H ASN A 665 0.387 4.156 5.237 1.00 0.00 H new ATOM 0 HA ASN A 665 3.300 4.598 5.567 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.613 5.425 3.435 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.108 6.063 4.067 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.395 9.215 4.924 1.00 0.00 H new ATOM 0 HD22 ASN A 665 1.006 8.128 4.837 1.00 0.00 H new ATOM 109 N CYS A 666 0.835 6.356 6.911 1.00 0.00 N ATOM 110 CA CYS A 666 0.471 7.171 8.066 1.00 0.00 C ATOM 111 C CYS A 666 0.695 6.452 9.392 1.00 0.00 C ATOM 112 O CYS A 666 1.192 7.052 10.346 1.00 0.00 O ATOM 113 CB CYS A 666 -0.984 7.628 7.967 1.00 0.00 C ATOM 114 SG CYS A 666 -1.269 8.891 6.711 1.00 0.00 S ATOM 0 H CYS A 666 0.101 6.272 6.208 1.00 0.00 H new ATOM 0 HA CYS A 666 1.131 8.039 8.050 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.612 6.764 7.749 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.300 8.015 8.936 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.145 8.364 5.529 1.00 0.00 H new ATOM 119 N GLY A 667 0.329 5.175 9.465 1.00 0.00 N ATOM 120 CA GLY A 667 0.507 4.432 10.698 1.00 0.00 C ATOM 121 C GLY A 667 -0.609 4.684 11.697 1.00 0.00 C ATOM 122 O GLY A 667 -0.605 4.122 12.792 1.00 0.00 O ATOM 0 H GLY A 667 -0.085 4.646 8.698 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.554 3.367 10.472 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.461 4.705 11.148 1.00 0.00 H new ATOM 126 N ARG A 668 -1.565 5.532 11.323 1.00 0.00 N ATOM 127 CA ARG A 668 -2.685 5.854 12.200 1.00 0.00 C ATOM 128 C ARG A 668 -3.939 5.086 11.795 1.00 0.00 C ATOM 129 O ARG A 668 -4.384 4.184 12.504 1.00 0.00 O ATOM 130 CB ARG A 668 -2.962 7.358 12.177 1.00 0.00 C ATOM 131 CG ARG A 668 -3.378 7.921 13.526 1.00 0.00 C ATOM 132 CD ARG A 668 -4.513 8.922 13.388 1.00 0.00 C ATOM 133 NE ARG A 668 -5.275 9.062 14.626 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.219 9.981 14.816 1.00 0.00 C ATOM 135 NH1 ARG A 668 -6.519 10.843 13.851 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.865 10.039 15.971 1.00 0.00 N ATOM 0 H ARG A 668 -1.585 6.007 10.420 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.415 5.556 13.213 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.067 7.879 11.836 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.747 7.563 11.449 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.688 7.107 14.181 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.523 8.403 13.999 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -4.107 9.892 13.101 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.180 8.605 12.586 1.00 0.00 H new ATOM 0 HE ARG A 668 -5.072 8.418 15.390 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -6.025 10.803 12.959 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -7.243 11.545 14.002 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.639 9.379 16.715 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -7.588 10.743 16.116 1.00 0.00 H new ATOM 150 N LYS A 669 -4.506 5.455 10.652 1.00 0.00 N ATOM 151 CA LYS A 669 -5.713 4.803 10.154 1.00 0.00 C ATOM 152 C LYS A 669 -5.789 4.873 8.631 1.00 0.00 C ATOM 153 O LYS A 669 -5.397 5.870 8.023 1.00 0.00 O ATOM 154 CB LYS A 669 -6.956 5.452 10.766 1.00 0.00 C ATOM 155 CG LYS A 669 -8.175 4.544 10.776 1.00 0.00 C ATOM 156 CD LYS A 669 -8.018 3.412 11.779 1.00 0.00 C ATOM 157 CE LYS A 669 -8.764 3.704 13.071 1.00 0.00 C ATOM 158 NZ LYS A 669 -9.398 2.480 13.634 1.00 0.00 N ATOM 0 H LYS A 669 -4.151 6.201 10.053 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.673 3.754 10.447 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.731 5.755 11.789 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.193 6.359 10.210 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.063 5.127 11.020 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.330 4.130 9.780 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.391 2.485 11.344 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -6.960 3.260 11.995 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -8.073 4.124 13.802 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -9.530 4.457 12.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -9.897 2.721 14.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.076 2.093 12.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -8.665 1.770 13.835 1.00 0.00 H new ATOM 172 N ALA A 670 -6.297 3.806 8.022 1.00 0.00 N ATOM 173 CA ALA A 670 -6.431 3.737 6.571 1.00 0.00 C ATOM 174 C ALA A 670 -7.886 3.949 6.147 1.00 0.00 C ATOM 175 O ALA A 670 -8.634 4.658 6.820 1.00 0.00 O ATOM 176 CB ALA A 670 -5.901 2.403 6.064 1.00 0.00 C ATOM 0 H ALA A 670 -6.624 2.974 8.513 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.839 4.537 6.126 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.004 2.359 4.980 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.849 2.304 6.333 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.469 1.590 6.516 1.00 0.00 H new ATOM 182 N SER A 671 -8.287 3.332 5.033 1.00 0.00 N ATOM 183 CA SER A 671 -9.654 3.455 4.532 1.00 0.00 C ATOM 184 C SER A 671 -9.768 2.874 3.125 1.00 0.00 C ATOM 185 O SER A 671 -10.611 2.016 2.863 1.00 0.00 O ATOM 186 CB SER A 671 -10.099 4.921 4.521 1.00 0.00 C ATOM 187 OG SER A 671 -9.066 5.765 4.045 1.00 0.00 O ATOM 0 H SER A 671 -7.682 2.742 4.462 1.00 0.00 H new ATOM 0 HA SER A 671 -10.305 2.893 5.201 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.982 5.031 3.891 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.386 5.225 5.528 1.00 0.00 H new ATOM 0 HG SER A 671 -9.414 6.673 3.927 1.00 0.00 H new ATOM 193 N GLU A 672 -8.914 3.350 2.226 1.00 0.00 N ATOM 194 CA GLU A 672 -8.920 2.879 0.845 1.00 0.00 C ATOM 195 C GLU A 672 -8.050 1.636 0.688 1.00 0.00 C ATOM 196 O GLU A 672 -7.124 1.410 1.466 1.00 0.00 O ATOM 197 CB GLU A 672 -8.429 3.982 -0.094 1.00 0.00 C ATOM 198 CG GLU A 672 -9.336 5.201 -0.130 1.00 0.00 C ATOM 199 CD GLU A 672 -9.372 5.861 -1.494 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.472 5.133 -2.504 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.298 7.107 -1.552 1.00 0.00 O ATOM 0 H GLU A 672 -8.210 4.060 2.427 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.945 2.617 0.582 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.430 4.292 0.214 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.340 3.576 -1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.346 4.906 0.153 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.996 5.925 0.611 1.00 0.00 H new ATOM 208 N THR A 673 -8.361 0.833 -0.325 1.00 0.00 N ATOM 209 CA THR A 673 -7.617 -0.393 -0.590 1.00 0.00 C ATOM 210 C THR A 673 -7.239 -0.495 -2.065 1.00 0.00 C ATOM 211 O THR A 673 -8.030 -0.151 -2.943 1.00 0.00 O ATOM 212 CB THR A 673 -8.443 -1.614 -0.179 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.853 -1.511 1.173 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.696 -2.921 -0.335 1.00 0.00 C ATOM 0 H THR A 673 -9.125 1.010 -0.977 1.00 0.00 H new ATOM 0 HA THR A 673 -6.701 -0.366 -0.000 1.00 0.00 H new ATOM 0 HB THR A 673 -9.301 -1.622 -0.851 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.381 -2.300 1.416 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.338 -3.746 -0.027 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.410 -3.054 -1.378 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.801 -2.905 0.287 1.00 0.00 H new ATOM 222 N CYS A 674 -6.025 -0.970 -2.330 1.00 0.00 N ATOM 223 CA CYS A 674 -5.541 -1.120 -3.700 1.00 0.00 C ATOM 224 C CYS A 674 -6.565 -1.841 -4.571 1.00 0.00 C ATOM 225 O CYS A 674 -6.947 -2.974 -4.285 1.00 0.00 O ATOM 226 CB CYS A 674 -4.215 -1.883 -3.714 1.00 0.00 C ATOM 227 SG CYS A 674 -3.420 -1.954 -5.335 1.00 0.00 S ATOM 0 H CYS A 674 -5.358 -1.258 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.385 -0.123 -4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.531 -1.414 -3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.390 -2.900 -3.362 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.149 -2.180 -5.185 1.00 0.00 H new ATOM 232 N SER A 675 -6.999 -1.179 -5.636 1.00 0.00 N ATOM 233 CA SER A 675 -7.973 -1.766 -6.549 1.00 0.00 C ATOM 234 C SER A 675 -7.309 -2.772 -7.488 1.00 0.00 C ATOM 235 O SER A 675 -7.988 -3.567 -8.139 1.00 0.00 O ATOM 236 CB SER A 675 -8.663 -0.669 -7.363 1.00 0.00 C ATOM 237 OG SER A 675 -9.987 -1.044 -7.704 1.00 0.00 O ATOM 0 H SER A 675 -6.694 -0.239 -5.889 1.00 0.00 H new ATOM 0 HA SER A 675 -8.718 -2.293 -5.954 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.680 0.258 -6.789 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.092 -0.471 -8.270 1.00 0.00 H new ATOM 0 HG SER A 675 -10.407 -0.326 -8.222 1.00 0.00 H new ATOM 243 N GLY A 676 -5.981 -2.725 -7.563 1.00 0.00 N ATOM 244 CA GLY A 676 -5.253 -3.630 -8.434 1.00 0.00 C ATOM 245 C GLY A 676 -4.957 -4.973 -7.792 1.00 0.00 C ATOM 246 O GLY A 676 -4.899 -5.990 -8.482 1.00 0.00 O ATOM 0 H GLY A 676 -5.397 -2.076 -7.036 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.830 -3.790 -9.345 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.314 -3.162 -8.730 1.00 0.00 H new ATOM 250 N CYS A 677 -4.763 -4.990 -6.475 1.00 0.00 N ATOM 251 CA CYS A 677 -4.467 -6.237 -5.775 1.00 0.00 C ATOM 252 C CYS A 677 -5.425 -6.480 -4.606 1.00 0.00 C ATOM 253 O CYS A 677 -5.407 -7.551 -4.000 1.00 0.00 O ATOM 254 CB CYS A 677 -3.018 -6.241 -5.280 1.00 0.00 C ATOM 255 SG CYS A 677 -2.669 -5.028 -3.987 1.00 0.00 S ATOM 0 H CYS A 677 -4.805 -4.165 -5.877 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.605 -7.050 -6.488 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.778 -7.235 -4.903 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.357 -6.053 -6.126 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.746 -3.829 -4.484 1.00 0.00 H new ATOM 260 N ASN A 678 -6.263 -5.493 -4.292 1.00 0.00 N ATOM 261 CA ASN A 678 -7.223 -5.624 -3.198 1.00 0.00 C ATOM 262 C ASN A 678 -6.526 -5.968 -1.882 1.00 0.00 C ATOM 263 O ASN A 678 -7.123 -6.578 -0.995 1.00 0.00 O ATOM 264 CB ASN A 678 -8.260 -6.699 -3.530 1.00 0.00 C ATOM 265 CG ASN A 678 -9.188 -6.278 -4.652 1.00 0.00 C ATOM 266 OD1 ASN A 678 -8.754 -6.053 -5.781 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.476 -6.169 -4.345 1.00 0.00 N ATOM 0 H ASN A 678 -6.296 -4.597 -4.778 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.722 -4.663 -3.078 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.748 -7.619 -3.811 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.848 -6.921 -2.639 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -11.149 -5.889 -5.059 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.792 -6.365 -3.395 1.00 0.00 H new ATOM 274 N THR A 679 -5.259 -5.581 -1.765 1.00 0.00 N ATOM 275 CA THR A 679 -4.485 -5.858 -0.559 1.00 0.00 C ATOM 276 C THR A 679 -4.017 -4.570 0.110 1.00 0.00 C ATOM 277 O THR A 679 -4.397 -4.272 1.242 1.00 0.00 O ATOM 278 CB THR A 679 -3.280 -6.738 -0.894 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.620 -7.701 -1.875 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.727 -7.477 0.305 1.00 0.00 C ATOM 0 H THR A 679 -4.747 -5.076 -2.489 1.00 0.00 H new ATOM 0 HA THR A 679 -5.135 -6.386 0.139 1.00 0.00 H new ATOM 0 HB THR A 679 -2.515 -6.054 -1.262 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.624 -7.279 -2.760 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.874 -8.082 -0.002 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.409 -6.758 1.060 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.499 -8.123 0.722 1.00 0.00 H new ATOM 288 N ALA A 680 -3.186 -3.808 -0.598 1.00 0.00 N ATOM 289 CA ALA A 680 -2.658 -2.551 -0.075 1.00 0.00 C ATOM 290 C ALA A 680 -3.773 -1.669 0.482 1.00 0.00 C ATOM 291 O ALA A 680 -4.881 -1.639 -0.054 1.00 0.00 O ATOM 292 CB ALA A 680 -1.886 -1.812 -1.158 1.00 0.00 C ATOM 0 H ALA A 680 -2.864 -4.040 -1.537 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.979 -2.786 0.744 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.498 -0.877 -0.754 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.057 -2.431 -1.501 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.549 -1.598 -1.996 1.00 0.00 H new ATOM 298 N ARG A 681 -3.471 -0.954 1.560 1.00 0.00 N ATOM 299 CA ARG A 681 -4.446 -0.072 2.192 1.00 0.00 C ATOM 300 C ARG A 681 -3.848 1.308 2.446 1.00 0.00 C ATOM 301 O ARG A 681 -2.669 1.432 2.779 1.00 0.00 O ATOM 302 CB ARG A 681 -4.934 -0.678 3.509 1.00 0.00 C ATOM 303 CG ARG A 681 -6.016 -1.731 3.331 1.00 0.00 C ATOM 304 CD ARG A 681 -7.272 -1.382 4.113 1.00 0.00 C ATOM 305 NE ARG A 681 -8.140 -2.542 4.301 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.110 -2.603 5.209 1.00 0.00 C ATOM 307 NH1 ARG A 681 -9.340 -1.573 6.016 1.00 0.00 N ATOM 308 NH2 ARG A 681 -9.853 -3.697 5.313 1.00 0.00 N ATOM 0 H ARG A 681 -2.558 -0.968 2.015 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.292 0.038 1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.087 -1.124 4.030 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.316 0.119 4.147 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.260 -1.827 2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.639 -2.699 3.660 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.993 -0.977 5.086 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.821 -0.600 3.588 1.00 0.00 H new ATOM 0 HE ARG A 681 -7.993 -3.353 3.700 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -8.771 -0.730 5.941 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -10.085 -1.626 6.710 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -9.680 -4.491 4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -10.597 -3.744 6.009 1.00 0.00 H new ATOM 322 N TYR A 682 -4.667 2.342 2.289 1.00 0.00 N ATOM 323 CA TYR A 682 -4.220 3.714 2.503 1.00 0.00 C ATOM 324 C TYR A 682 -5.370 4.586 2.998 1.00 0.00 C ATOM 325 O TYR A 682 -6.530 4.179 2.970 1.00 0.00 O ATOM 326 CB TYR A 682 -3.645 4.293 1.210 1.00 0.00 C ATOM 327 CG TYR A 682 -2.671 3.369 0.513 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.338 3.313 0.900 1.00 0.00 C ATOM 329 CD2 TYR A 682 -3.085 2.554 -0.533 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.445 2.470 0.265 1.00 0.00 C ATOM 331 CE2 TYR A 682 -2.199 1.708 -1.173 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.880 1.671 -0.770 1.00 0.00 C ATOM 333 OH TYR A 682 0.006 0.830 -1.405 1.00 0.00 O ATOM 0 H TYR A 682 -5.645 2.256 2.014 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.440 3.703 3.264 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.464 4.524 0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.143 5.234 1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -0.994 3.938 1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -4.117 2.582 -0.851 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.588 2.438 0.578 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.537 1.080 -1.984 1.00 0.00 H new ATOM 0 HH TYR A 682 0.702 0.551 -0.774 1.00 0.00 H new ATOM 343 N CYS A 683 -5.034 5.788 3.453 1.00 0.00 N ATOM 344 CA CYS A 683 -6.034 6.723 3.955 1.00 0.00 C ATOM 345 C CYS A 683 -6.469 7.712 2.872 1.00 0.00 C ATOM 346 O CYS A 683 -7.491 8.383 3.010 1.00 0.00 O ATOM 347 CB CYS A 683 -5.491 7.482 5.168 1.00 0.00 C ATOM 348 SG CYS A 683 -4.203 8.686 4.771 1.00 0.00 S ATOM 0 H CYS A 683 -4.076 6.138 3.485 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.908 6.144 4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.316 7.998 5.659 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.093 6.763 5.884 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.227 8.573 5.622 1.00 0.00 H new ATOM 353 N GLY A 684 -5.688 7.802 1.797 1.00 0.00 N ATOM 354 CA GLY A 684 -6.019 8.718 0.721 1.00 0.00 C ATOM 355 C GLY A 684 -5.278 8.408 -0.565 1.00 0.00 C ATOM 356 O GLY A 684 -4.492 7.463 -0.627 1.00 0.00 O ATOM 0 H GLY A 684 -4.836 7.259 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.092 8.679 0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.786 9.736 1.033 1.00 0.00 H new ATOM 360 N SER A 685 -5.534 9.210 -1.596 1.00 0.00 N ATOM 361 CA SER A 685 -4.894 9.022 -2.894 1.00 0.00 C ATOM 362 C SER A 685 -3.400 9.330 -2.825 1.00 0.00 C ATOM 363 O SER A 685 -2.586 8.629 -3.427 1.00 0.00 O ATOM 364 CB SER A 685 -5.560 9.911 -3.945 1.00 0.00 C ATOM 365 OG SER A 685 -6.107 11.077 -3.355 1.00 0.00 O ATOM 0 H SER A 685 -6.181 9.997 -1.557 1.00 0.00 H new ATOM 0 HA SER A 685 -5.014 7.976 -3.178 1.00 0.00 H new ATOM 0 HB2 SER A 685 -4.829 10.192 -4.704 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.347 9.353 -4.452 1.00 0.00 H new ATOM 0 HG SER A 685 -6.525 11.629 -4.048 1.00 0.00 H new ATOM 371 N PHE A 686 -3.045 10.383 -2.095 1.00 0.00 N ATOM 372 CA PHE A 686 -1.646 10.777 -1.962 1.00 0.00 C ATOM 373 C PHE A 686 -0.828 9.663 -1.317 1.00 0.00 C ATOM 374 O PHE A 686 0.254 9.321 -1.792 1.00 0.00 O ATOM 375 CB PHE A 686 -1.528 12.063 -1.139 1.00 0.00 C ATOM 376 CG PHE A 686 -2.016 11.923 0.276 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.365 12.032 0.572 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.123 11.689 1.310 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.816 11.906 1.872 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.568 11.563 2.612 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.915 11.672 2.894 1.00 0.00 C ATOM 0 H PHE A 686 -3.703 10.976 -1.589 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.250 10.961 -2.960 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.485 12.380 -1.124 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.094 12.853 -1.633 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.072 12.218 -0.223 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.068 11.604 1.096 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.871 11.990 2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.862 11.379 3.409 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.264 11.575 3.911 1.00 0.00 H new ATOM 391 N CYS A 687 -1.353 9.100 -0.235 1.00 0.00 N ATOM 392 CA CYS A 687 -0.671 8.023 0.472 1.00 0.00 C ATOM 393 C CYS A 687 -0.459 6.823 -0.443 1.00 0.00 C ATOM 394 O CYS A 687 0.588 6.177 -0.404 1.00 0.00 O ATOM 395 CB CYS A 687 -1.468 7.604 1.706 1.00 0.00 C ATOM 396 SG CYS A 687 -1.028 8.514 3.204 1.00 0.00 S ATOM 0 H CYS A 687 -2.248 9.371 0.172 1.00 0.00 H new ATOM 0 HA CYS A 687 0.304 8.393 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.530 7.745 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.315 6.539 1.881 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.552 9.703 3.159 1.00 0.00 H new ATOM 401 N GLN A 688 -1.455 6.534 -1.272 1.00 0.00 N ATOM 402 CA GLN A 688 -1.370 5.419 -2.204 1.00 0.00 C ATOM 403 C GLN A 688 -0.328 5.704 -3.279 1.00 0.00 C ATOM 404 O GLN A 688 0.372 4.801 -3.735 1.00 0.00 O ATOM 405 CB GLN A 688 -2.732 5.159 -2.850 1.00 0.00 C ATOM 406 CG GLN A 688 -2.736 3.981 -3.811 1.00 0.00 C ATOM 407 CD GLN A 688 -4.016 3.892 -4.618 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.291 4.744 -5.463 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.806 2.857 -4.361 1.00 0.00 N ATOM 0 H GLN A 688 -2.330 7.057 -1.317 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.069 4.530 -1.650 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.468 4.980 -2.066 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -3.048 6.055 -3.385 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.888 4.068 -4.490 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.600 3.057 -3.248 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -4.538 2.175 -3.652 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.681 2.744 -4.873 1.00 0.00 H new ATOM 418 N HIS A 689 -0.230 6.970 -3.678 1.00 0.00 N ATOM 419 CA HIS A 689 0.730 7.380 -4.696 1.00 0.00 C ATOM 420 C HIS A 689 2.154 7.343 -4.148 1.00 0.00 C ATOM 421 O HIS A 689 3.086 6.942 -4.843 1.00 0.00 O ATOM 422 CB HIS A 689 0.401 8.786 -5.200 1.00 0.00 C ATOM 423 CG HIS A 689 -0.681 8.813 -6.235 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.674 9.770 -6.261 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.922 7.994 -7.287 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.479 9.538 -7.283 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.045 8.466 -7.921 1.00 0.00 N ATOM 0 H HIS A 689 -0.804 7.729 -3.311 1.00 0.00 H new ATOM 0 HA HIS A 689 0.662 6.679 -5.528 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.100 9.405 -4.355 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.303 9.234 -5.617 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -0.340 7.131 -7.574 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.345 10.125 -7.551 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -2.474 8.055 -8.750 1.00 0.00 H new ATOM 436 N LYS A 690 2.312 7.761 -2.895 1.00 0.00 N ATOM 437 CA LYS A 690 3.623 7.772 -2.254 1.00 0.00 C ATOM 438 C LYS A 690 4.147 6.351 -2.082 1.00 0.00 C ATOM 439 O LYS A 690 5.328 6.082 -2.300 1.00 0.00 O ATOM 440 CB LYS A 690 3.544 8.470 -0.895 1.00 0.00 C ATOM 441 CG LYS A 690 3.840 9.960 -0.960 1.00 0.00 C ATOM 442 CD LYS A 690 2.900 10.756 -0.068 1.00 0.00 C ATOM 443 CE LYS A 690 3.024 12.250 -0.322 1.00 0.00 C ATOM 444 NZ LYS A 690 2.041 13.033 0.476 1.00 0.00 N ATOM 0 H LYS A 690 1.550 8.096 -2.305 1.00 0.00 H new ATOM 0 HA LYS A 690 4.313 8.322 -2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.548 8.323 -0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.249 7.997 -0.211 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.871 10.140 -0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.746 10.306 -1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.872 10.439 -0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.122 10.544 0.978 1.00 0.00 H new ATOM 0 HE2 LYS A 690 4.034 12.577 -0.076 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.873 12.452 -1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 2.485 13.914 0.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 1.217 13.261 -0.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 1.734 12.472 1.296 1.00 0.00 H new ATOM 458 N ASP A 691 3.257 5.445 -1.693 1.00 0.00 N ATOM 459 CA ASP A 691 3.622 4.048 -1.494 1.00 0.00 C ATOM 460 C ASP A 691 3.508 3.263 -2.799 1.00 0.00 C ATOM 461 O ASP A 691 4.065 2.173 -2.928 1.00 0.00 O ATOM 462 CB ASP A 691 2.731 3.413 -0.425 1.00 0.00 C ATOM 463 CG ASP A 691 2.882 4.086 0.926 1.00 0.00 C ATOM 464 OD1 ASP A 691 2.265 5.153 1.131 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.618 3.546 1.779 1.00 0.00 O ATOM 0 H ASP A 691 2.276 5.654 -1.509 1.00 0.00 H new ATOM 0 HA ASP A 691 4.659 4.015 -1.160 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.690 3.470 -0.742 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.978 2.355 -0.331 1.00 0.00 H new ATOM 470 N TRP A 692 2.772 3.816 -3.759 1.00 0.00 N ATOM 471 CA TRP A 692 2.566 3.170 -5.051 1.00 0.00 C ATOM 472 C TRP A 692 3.891 2.778 -5.704 1.00 0.00 C ATOM 473 O TRP A 692 4.027 1.664 -6.211 1.00 0.00 O ATOM 474 CB TRP A 692 1.760 4.107 -5.965 1.00 0.00 C ATOM 475 CG TRP A 692 2.060 3.969 -7.431 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.353 4.983 -8.294 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.094 2.762 -8.202 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.567 4.486 -9.554 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.415 3.123 -9.526 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.885 1.412 -7.904 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.531 2.184 -10.547 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.001 0.481 -8.918 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.322 0.870 -10.225 1.00 0.00 C ATOM 0 H TRP A 692 2.305 4.718 -3.664 1.00 0.00 H new ATOM 0 HA TRP A 692 2.006 2.248 -4.893 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.698 3.921 -5.807 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.951 5.137 -5.665 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.409 6.027 -8.024 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.801 5.040 -10.378 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.637 1.103 -6.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.777 2.481 -11.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.842 -0.565 -8.699 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.406 0.117 -10.995 1.00 0.00 H new ATOM 494 N GLU A 693 4.867 3.683 -5.696 1.00 0.00 N ATOM 495 CA GLU A 693 6.163 3.388 -6.300 1.00 0.00 C ATOM 496 C GLU A 693 6.766 2.128 -5.685 1.00 0.00 C ATOM 497 O GLU A 693 7.205 1.226 -6.395 1.00 0.00 O ATOM 498 CB GLU A 693 7.117 4.570 -6.119 1.00 0.00 C ATOM 499 CG GLU A 693 6.750 5.781 -6.960 1.00 0.00 C ATOM 500 CD GLU A 693 7.899 6.760 -7.106 1.00 0.00 C ATOM 501 OE1 GLU A 693 9.066 6.324 -7.006 1.00 0.00 O ATOM 502 OE2 GLU A 693 7.634 7.960 -7.321 1.00 0.00 O ATOM 0 H GLU A 693 4.788 4.613 -5.285 1.00 0.00 H new ATOM 0 HA GLU A 693 6.014 3.218 -7.366 1.00 0.00 H new ATOM 0 HB2 GLU A 693 7.130 4.858 -5.068 1.00 0.00 H new ATOM 0 HB3 GLU A 693 8.128 4.253 -6.375 1.00 0.00 H new ATOM 0 HG2 GLU A 693 6.432 5.449 -7.949 1.00 0.00 H new ATOM 0 HG3 GLU A 693 5.900 6.290 -6.506 1.00 0.00 H new ATOM 509 N LYS A 694 6.750 2.059 -4.360 1.00 0.00 N ATOM 510 CA LYS A 694 7.260 0.896 -3.645 1.00 0.00 C ATOM 511 C LYS A 694 6.325 -0.292 -3.841 1.00 0.00 C ATOM 512 O LYS A 694 6.761 -1.440 -3.914 1.00 0.00 O ATOM 513 CB LYS A 694 7.409 1.207 -2.155 1.00 0.00 C ATOM 514 CG LYS A 694 8.766 1.788 -1.788 1.00 0.00 C ATOM 515 CD LYS A 694 8.627 3.060 -0.967 1.00 0.00 C ATOM 516 CE LYS A 694 8.714 2.774 0.523 1.00 0.00 C ATOM 517 NZ LYS A 694 8.600 4.017 1.336 1.00 0.00 N ATOM 0 H LYS A 694 6.388 2.798 -3.757 1.00 0.00 H new ATOM 0 HA LYS A 694 8.241 0.644 -4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.630 1.910 -1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.248 0.293 -1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.337 1.051 -1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.329 2.001 -2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 694 9.410 3.764 -1.250 1.00 0.00 H new ATOM 0 HD3 LYS A 694 7.673 3.537 -1.192 1.00 0.00 H new ATOM 0 HE2 LYS A 694 7.922 2.081 0.806 1.00 0.00 H new ATOM 0 HE3 LYS A 694 9.661 2.282 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 8.664 3.778 2.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 9.371 4.668 1.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 7.685 4.474 1.146 1.00 0.00 H new ATOM 531 N HIS A 695 5.031 0.002 -3.896 1.00 0.00 N ATOM 532 CA HIS A 695 4.005 -1.022 -4.051 1.00 0.00 C ATOM 533 C HIS A 695 4.178 -1.835 -5.331 1.00 0.00 C ATOM 534 O HIS A 695 3.821 -3.013 -5.371 1.00 0.00 O ATOM 535 CB HIS A 695 2.620 -0.376 -4.033 1.00 0.00 C ATOM 536 CG HIS A 695 1.508 -1.355 -3.821 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.623 -2.493 -3.054 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.238 -1.349 -4.296 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.447 -3.132 -3.087 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.429 -2.478 -3.828 1.00 0.00 N ATOM 0 H HIS A 695 4.665 0.952 -3.835 1.00 0.00 H new ATOM 0 HA HIS A 695 4.109 -1.711 -3.213 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.588 0.375 -3.243 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.459 0.146 -4.976 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.457 -2.795 -2.550 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.188 -0.590 -4.935 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.242 -4.060 -2.575 1.00 0.00 H new ATOM 548 N HIS A 696 4.710 -1.213 -6.379 1.00 0.00 N ATOM 549 CA HIS A 696 4.901 -1.909 -7.649 1.00 0.00 C ATOM 550 C HIS A 696 5.919 -3.042 -7.528 1.00 0.00 C ATOM 551 O HIS A 696 6.055 -3.859 -8.439 1.00 0.00 O ATOM 552 CB HIS A 696 5.313 -0.928 -8.757 1.00 0.00 C ATOM 553 CG HIS A 696 6.698 -0.360 -8.627 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.856 -0.902 -8.170 1.00 0.00 N flip ATOM 555 CD2 HIS A 696 7.015 0.924 -9.025 1.00 0.00 C flip ATOM 556 CE1 HIS A 696 8.833 0.054 -8.303 1.00 0.00 C flip ATOM 557 NE2 HIS A 696 8.301 1.144 -8.821 1.00 0.00 N flip ATOM 0 H HIS A 696 5.014 -0.239 -6.376 1.00 0.00 H new ATOM 0 HA HIS A 696 3.944 -2.354 -7.920 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.235 -1.437 -9.718 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.600 -0.104 -8.774 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.319 1.638 -9.439 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.870 -0.067 -8.028 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.798 2.010 -9.029 1.00 0.00 H new ATOM 566 N HIS A 697 6.622 -3.102 -6.399 1.00 0.00 N ATOM 567 CA HIS A 697 7.606 -4.153 -6.171 1.00 0.00 C ATOM 568 C HIS A 697 6.919 -5.480 -5.867 1.00 0.00 C ATOM 569 O HIS A 697 7.449 -6.549 -6.169 1.00 0.00 O ATOM 570 CB HIS A 697 8.538 -3.772 -5.019 1.00 0.00 C ATOM 571 CG HIS A 697 9.654 -2.860 -5.426 1.00 0.00 C ATOM 572 ND1 HIS A 697 9.720 -1.509 -5.478 1.00 0.00 N flip ATOM 573 CD2 HIS A 697 10.884 -3.318 -5.846 1.00 0.00 C flip ATOM 574 CE1 HIS A 697 10.976 -1.179 -5.922 1.00 0.00 C flip ATOM 575 NE2 HIS A 697 11.660 -2.288 -6.137 1.00 0.00 N flip ATOM 0 H HIS A 697 6.528 -2.437 -5.631 1.00 0.00 H new ATOM 0 HA HIS A 697 8.196 -4.267 -7.080 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.954 -3.290 -4.235 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.961 -4.680 -4.589 1.00 0.00 H new ATOM 0 HD2 HIS A 697 11.170 -4.357 -5.925 1.00 0.00 H new ATOM 0 HE1 HIS A 697 11.345 -0.175 -6.071 1.00 0.00 H new ATOM 0 HE2 HIS A 697 12.622 -2.341 -6.471 1.00 0.00 H new ATOM 584 N ILE A 698 5.737 -5.405 -5.258 1.00 0.00 N ATOM 585 CA ILE A 698 4.982 -6.602 -4.903 1.00 0.00 C ATOM 586 C ILE A 698 3.599 -6.618 -5.554 1.00 0.00 C ATOM 587 O ILE A 698 2.831 -7.560 -5.359 1.00 0.00 O ATOM 588 CB ILE A 698 4.812 -6.722 -3.375 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.059 -5.508 -2.823 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.168 -6.864 -2.700 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.765 -5.867 -2.125 1.00 0.00 C ATOM 0 H ILE A 698 5.283 -4.528 -5.001 1.00 0.00 H new ATOM 0 HA ILE A 698 5.558 -7.449 -5.275 1.00 0.00 H new ATOM 0 HB ILE A 698 4.226 -7.616 -3.160 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.705 -4.977 -2.124 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.843 -4.821 -3.642 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.031 -6.948 -1.622 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.668 -7.758 -3.073 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.778 -5.988 -2.921 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.285 -4.959 -1.759 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.101 -6.371 -2.827 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.976 -6.529 -1.285 1.00 0.00 H new ATOM 603 N CYS A 699 3.280 -5.579 -6.321 1.00 0.00 N ATOM 604 CA CYS A 699 1.985 -5.493 -6.986 1.00 0.00 C ATOM 605 C CYS A 699 2.126 -5.692 -8.491 1.00 0.00 C ATOM 606 O CYS A 699 3.210 -5.524 -9.050 1.00 0.00 O ATOM 607 CB CYS A 699 1.329 -4.140 -6.698 1.00 0.00 C ATOM 608 SG CYS A 699 -0.431 -4.069 -7.103 1.00 0.00 S ATOM 0 H CYS A 699 3.899 -4.788 -6.497 1.00 0.00 H new ATOM 0 HA CYS A 699 1.352 -6.289 -6.593 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.457 -3.904 -5.642 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.852 -3.368 -7.263 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.132 -4.288 -6.031 1.00 0.00 H new