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 663 CYS SG : rot 150:sc= -0.342 USER MOD Set 1.2: A 665 ASN : amide:sc= 0.0948 X(o=4.2,f=3.9) USER MOD Set 1.3: A 666 CYS SG : rot 70:sc= 1.52 USER MOD Set 1.4: A 683 CYS SG : rot -132:sc= 0.895 USER MOD Set 1.5: A 687 CYS SG : rot 69:sc= 2 USER MOD Set 2.1: A 674 CYS SG : rot 158:sc= 1.68 USER MOD Set 2.2: A 677 CYS SG : rot -68:sc= 0.533 USER MOD Set 2.3: A 695 HIS : no HE2:sc= -2.15! K(o=0.12!,f=-3.4) USER MOD Set 2.4: A 699 CYS SG : rot 89:sc= 0.0539 USER MOD Single : A 662 SER OG : rot -56:sc= 0.496 USER MOD Single : A 669 LYS NZ :NH3+ -109:sc= -0.353 (180deg=-1.33!) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 180:sc= -0.588 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= -0.044 X(o=-0.044,f=0) USER MOD Single : A 679 THR OG1 : rot 61:sc= 0.334 USER MOD Single : A 682 TYR OH : rot 180:sc=-0.00239 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 689 HIS : no HD1:sc= -0.353 X(o=-0.35,f=-0.3) USER MOD Single : A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 696 HIS :FLIP no HD1:sc= -4.44! C(o=-6.2!,f=-4.4!) USER MOD Single : A 697 HIS : no HD1:sc= -0.283 X(o=-0.28,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.950 0.001 9.329 1.00 0.00 N ATOM 51 CA SER A 662 -4.088 1.173 9.441 1.00 0.00 C ATOM 52 C SER A 662 -3.426 1.489 8.105 1.00 0.00 C ATOM 53 O SER A 662 -3.226 0.601 7.277 1.00 0.00 O ATOM 54 CB SER A 662 -3.019 0.945 10.513 1.00 0.00 C ATOM 55 OG SER A 662 -3.451 1.424 11.774 1.00 0.00 O ATOM 0 HA SER A 662 -4.706 2.023 9.730 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.791 -0.119 10.583 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.097 1.450 10.225 1.00 0.00 H new ATOM 0 HG SER A 662 -3.698 2.369 11.698 1.00 0.00 H new ATOM 61 N CYS A 663 -3.090 2.758 7.895 1.00 0.00 N ATOM 62 CA CYS A 663 -2.452 3.187 6.655 1.00 0.00 C ATOM 63 C CYS A 663 -1.008 2.697 6.588 1.00 0.00 C ATOM 64 O CYS A 663 -0.233 2.885 7.525 1.00 0.00 O ATOM 65 CB CYS A 663 -2.493 4.712 6.548 1.00 0.00 C ATOM 66 SG CYS A 663 -2.038 5.362 4.924 1.00 0.00 S ATOM 0 H CYS A 663 -3.249 3.508 8.568 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.000 2.753 5.819 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.498 5.054 6.793 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.821 5.134 7.296 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.671 6.477 4.710 1.00 0.00 H new ATOM 71 N TRP A 664 -0.659 2.062 5.474 1.00 0.00 N ATOM 72 CA TRP A 664 0.687 1.533 5.277 1.00 0.00 C ATOM 73 C TRP A 664 1.751 2.618 5.440 1.00 0.00 C ATOM 74 O TRP A 664 2.925 2.313 5.655 1.00 0.00 O ATOM 75 CB TRP A 664 0.807 0.887 3.895 1.00 0.00 C ATOM 76 CG TRP A 664 0.055 -0.405 3.780 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.122 -0.721 4.390 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.430 -1.553 3.011 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.506 -1.995 4.050 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.569 -2.528 3.202 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.513 -1.853 2.177 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.515 -3.779 2.591 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.564 -3.095 1.571 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.556 -4.044 1.781 1.00 0.00 C ATOM 0 H TRP A 664 -1.292 1.900 4.691 1.00 0.00 H new ATOM 0 HA TRP A 664 0.858 0.778 6.045 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.437 1.583 3.142 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.859 0.708 3.675 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.673 -0.064 5.046 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.350 -2.467 4.375 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.295 -1.127 2.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.291 -4.513 2.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.395 -3.337 0.925 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.625 -5.005 1.294 1.00 0.00 H new ATOM 95 N ASN A 665 1.346 3.882 5.336 1.00 0.00 N ATOM 96 CA ASN A 665 2.274 4.999 5.470 1.00 0.00 C ATOM 97 C ASN A 665 2.007 5.779 6.758 1.00 0.00 C ATOM 98 O ASN A 665 2.873 5.882 7.627 1.00 0.00 O ATOM 99 CB ASN A 665 2.156 5.922 4.251 1.00 0.00 C ATOM 100 CG ASN A 665 2.793 7.282 4.473 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.015 7.426 4.417 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.963 8.287 4.726 1.00 0.00 N ATOM 0 H ASN A 665 0.380 4.157 5.159 1.00 0.00 H new ATOM 0 HA ASN A 665 3.289 4.604 5.521 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.626 5.443 3.392 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.103 6.056 4.004 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.331 9.225 4.884 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.957 8.121 4.763 1.00 0.00 H new ATOM 109 N CYS A 666 0.813 6.356 6.854 1.00 0.00 N ATOM 110 CA CYS A 666 0.439 7.164 8.012 1.00 0.00 C ATOM 111 C CYS A 666 0.663 6.440 9.334 1.00 0.00 C ATOM 112 O CYS A 666 1.170 7.030 10.288 1.00 0.00 O ATOM 113 CB CYS A 666 -1.017 7.613 7.908 1.00 0.00 C ATOM 114 SG CYS A 666 -1.302 8.888 6.662 1.00 0.00 S ATOM 0 H CYS A 666 0.086 6.279 6.143 1.00 0.00 H new ATOM 0 HA CYS A 666 1.093 8.036 8.004 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.638 6.748 7.677 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.341 7.988 8.879 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.154 8.377 5.476 1.00 0.00 H new ATOM 119 N GLY A 667 0.283 5.166 9.404 1.00 0.00 N ATOM 120 CA GLY A 667 0.459 4.417 10.633 1.00 0.00 C ATOM 121 C GLY A 667 -0.659 4.661 11.632 1.00 0.00 C ATOM 122 O GLY A 667 -0.658 4.093 12.724 1.00 0.00 O ATOM 0 H GLY A 667 -0.140 4.644 8.637 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.508 3.353 10.402 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.412 4.689 11.087 1.00 0.00 H new ATOM 126 N ARG A 668 -1.618 5.509 11.262 1.00 0.00 N ATOM 127 CA ARG A 668 -2.740 5.822 12.139 1.00 0.00 C ATOM 128 C ARG A 668 -3.973 5.011 11.762 1.00 0.00 C ATOM 129 O ARG A 668 -4.371 4.095 12.482 1.00 0.00 O ATOM 130 CB ARG A 668 -3.060 7.317 12.082 1.00 0.00 C ATOM 131 CG ARG A 668 -1.886 8.205 12.458 1.00 0.00 C ATOM 132 CD ARG A 668 -1.314 8.917 11.243 1.00 0.00 C ATOM 133 NE ARG A 668 -0.568 10.116 11.613 1.00 0.00 N ATOM 134 CZ ARG A 668 -0.272 11.096 10.762 1.00 0.00 C ATOM 135 NH1 ARG A 668 -0.659 11.025 9.495 1.00 0.00 N ATOM 136 NH2 ARG A 668 0.413 12.153 11.181 1.00 0.00 N ATOM 0 H ARG A 668 -1.638 5.989 10.362 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.454 5.558 13.157 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -3.389 7.571 11.075 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.893 7.528 12.752 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.207 8.941 13.195 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -1.108 7.602 12.927 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -0.659 8.236 10.699 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -2.125 9.189 10.567 1.00 0.00 H new ATOM 0 HE ARG A 668 -0.255 10.208 12.580 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -1.187 10.216 9.168 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -0.429 11.780 8.848 1.00 0.00 H new ATOM 0 HH21 ARG A 668 0.712 12.214 12.154 1.00 0.00 H new ATOM 0 HH22 ARG A 668 0.640 12.904 10.530 1.00 0.00 H new ATOM 150 N LYS A 669 -4.577 5.356 10.632 1.00 0.00 N ATOM 151 CA LYS A 669 -5.770 4.661 10.162 1.00 0.00 C ATOM 152 C LYS A 669 -5.924 4.782 8.648 1.00 0.00 C ATOM 153 O LYS A 669 -5.561 5.797 8.054 1.00 0.00 O ATOM 154 CB LYS A 669 -7.013 5.218 10.857 1.00 0.00 C ATOM 155 CG LYS A 669 -8.265 4.388 10.626 1.00 0.00 C ATOM 156 CD LYS A 669 -8.537 3.453 11.794 1.00 0.00 C ATOM 157 CE LYS A 669 -8.903 4.223 13.052 1.00 0.00 C ATOM 158 NZ LYS A 669 -7.775 4.267 14.024 1.00 0.00 N ATOM 0 H LYS A 669 -4.261 6.112 10.024 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.660 3.605 10.409 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.822 5.281 11.928 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.191 6.234 10.505 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.119 5.049 10.481 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.153 3.806 9.711 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.347 2.772 11.535 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -7.655 2.841 11.984 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.192 5.239 12.784 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -9.770 3.759 13.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -7.998 3.665 14.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -6.908 3.921 13.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -7.631 5.246 14.344 1.00 0.00 H new ATOM 172 N ALA A 670 -6.473 3.737 8.036 1.00 0.00 N ATOM 173 CA ALA A 670 -6.690 3.718 6.594 1.00 0.00 C ATOM 174 C ALA A 670 -8.083 3.198 6.257 1.00 0.00 C ATOM 175 O ALA A 670 -8.650 2.394 6.997 1.00 0.00 O ATOM 176 CB ALA A 670 -5.629 2.870 5.909 1.00 0.00 C ATOM 0 H ALA A 670 -6.776 2.891 8.518 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.612 4.741 6.227 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.805 2.866 4.833 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.643 3.286 6.114 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.678 1.849 6.288 1.00 0.00 H new ATOM 182 N SER A 671 -8.632 3.666 5.141 1.00 0.00 N ATOM 183 CA SER A 671 -9.965 3.248 4.713 1.00 0.00 C ATOM 184 C SER A 671 -9.958 2.736 3.273 1.00 0.00 C ATOM 185 O SER A 671 -10.774 1.891 2.903 1.00 0.00 O ATOM 186 CB SER A 671 -10.949 4.411 4.844 1.00 0.00 C ATOM 187 OG SER A 671 -10.794 5.335 3.781 1.00 0.00 O ATOM 0 H SER A 671 -8.177 4.333 4.517 1.00 0.00 H new ATOM 0 HA SER A 671 -10.279 2.430 5.361 1.00 0.00 H new ATOM 0 HB2 SER A 671 -11.970 4.028 4.851 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.792 4.918 5.796 1.00 0.00 H new ATOM 0 HG SER A 671 -11.436 6.068 3.888 1.00 0.00 H new ATOM 193 N GLU A 672 -9.042 3.257 2.462 1.00 0.00 N ATOM 194 CA GLU A 672 -8.948 2.853 1.063 1.00 0.00 C ATOM 195 C GLU A 672 -8.067 1.618 0.905 1.00 0.00 C ATOM 196 O GLU A 672 -7.139 1.395 1.683 1.00 0.00 O ATOM 197 CB GLU A 672 -8.392 4.000 0.216 1.00 0.00 C ATOM 198 CG GLU A 672 -9.089 5.329 0.460 1.00 0.00 C ATOM 199 CD GLU A 672 -8.942 6.287 -0.705 1.00 0.00 C ATOM 200 OE1 GLU A 672 -8.664 5.816 -1.828 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.106 7.507 -0.495 1.00 0.00 O ATOM 0 H GLU A 672 -8.357 3.957 2.748 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.952 2.605 0.718 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.328 4.113 0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.483 3.739 -0.838 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.148 5.151 0.647 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.679 5.790 1.359 1.00 0.00 H new ATOM 208 N THR A 673 -8.372 0.815 -0.111 1.00 0.00 N ATOM 209 CA THR A 673 -7.622 -0.407 -0.383 1.00 0.00 C ATOM 210 C THR A 673 -7.246 -0.500 -1.859 1.00 0.00 C ATOM 211 O THR A 673 -8.041 -0.157 -2.733 1.00 0.00 O ATOM 212 CB THR A 673 -8.439 -1.633 0.026 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.906 -1.504 1.358 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.662 -2.928 -0.065 1.00 0.00 C ATOM 0 H THR A 673 -9.137 0.990 -0.762 1.00 0.00 H new ATOM 0 HA THR A 673 -6.704 -0.378 0.205 1.00 0.00 H new ATOM 0 HB THR A 673 -9.268 -1.676 -0.680 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.428 -2.297 1.600 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.300 -3.757 0.239 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.331 -3.082 -1.092 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.794 -2.878 0.592 1.00 0.00 H new ATOM 222 N CYS A 674 -6.030 -0.969 -2.129 1.00 0.00 N ATOM 223 CA CYS A 674 -5.547 -1.109 -3.501 1.00 0.00 C ATOM 224 C CYS A 674 -6.573 -1.824 -4.376 1.00 0.00 C ATOM 225 O CYS A 674 -6.959 -2.958 -4.096 1.00 0.00 O ATOM 226 CB CYS A 674 -4.224 -1.874 -3.522 1.00 0.00 C ATOM 227 SG CYS A 674 -3.430 -1.932 -5.145 1.00 0.00 S ATOM 0 H CYS A 674 -5.361 -1.259 -1.416 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.390 -0.109 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.539 -1.413 -2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.401 -2.894 -3.179 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.159 -2.165 -4.998 1.00 0.00 H new ATOM 232 N SER A 675 -7.006 -1.155 -5.437 1.00 0.00 N ATOM 233 CA SER A 675 -7.982 -1.733 -6.353 1.00 0.00 C ATOM 234 C SER A 675 -7.319 -2.729 -7.305 1.00 0.00 C ATOM 235 O SER A 675 -7.997 -3.517 -7.962 1.00 0.00 O ATOM 236 CB SER A 675 -8.677 -0.630 -7.154 1.00 0.00 C ATOM 237 OG SER A 675 -10.049 -0.926 -7.346 1.00 0.00 O ATOM 0 H SER A 675 -6.698 -0.215 -5.684 1.00 0.00 H new ATOM 0 HA SER A 675 -8.725 -2.266 -5.760 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.577 0.321 -6.631 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.188 -0.515 -8.121 1.00 0.00 H new ATOM 0 HG SER A 675 -10.470 -0.205 -7.859 1.00 0.00 H new ATOM 243 N GLY A 676 -5.991 -2.679 -7.380 1.00 0.00 N ATOM 244 CA GLY A 676 -5.264 -3.574 -8.264 1.00 0.00 C ATOM 245 C GLY A 676 -4.968 -4.925 -7.636 1.00 0.00 C ATOM 246 O GLY A 676 -4.914 -5.934 -8.339 1.00 0.00 O ATOM 0 H GLY A 676 -5.407 -2.036 -6.846 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.843 -3.723 -9.176 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.325 -3.103 -8.556 1.00 0.00 H new ATOM 250 N CYS A 677 -4.770 -4.957 -6.322 1.00 0.00 N ATOM 251 CA CYS A 677 -4.474 -6.213 -5.636 1.00 0.00 C ATOM 252 C CYS A 677 -5.431 -6.469 -4.469 1.00 0.00 C ATOM 253 O CYS A 677 -5.409 -7.545 -3.872 1.00 0.00 O ATOM 254 CB CYS A 677 -3.025 -6.223 -5.142 1.00 0.00 C ATOM 255 SG CYS A 677 -2.673 -5.023 -3.837 1.00 0.00 S ATOM 0 H CYS A 677 -4.808 -4.138 -5.715 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.613 -7.017 -6.358 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.786 -7.221 -4.775 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.365 -6.027 -5.987 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.753 -3.819 -4.321 1.00 0.00 H new ATOM 260 N ASN A 678 -6.274 -5.488 -4.147 1.00 0.00 N ATOM 261 CA ASN A 678 -7.233 -5.631 -3.055 1.00 0.00 C ATOM 262 C ASN A 678 -6.536 -5.979 -1.742 1.00 0.00 C ATOM 263 O ASN A 678 -7.132 -6.593 -0.857 1.00 0.00 O ATOM 264 CB ASN A 678 -8.265 -6.708 -3.395 1.00 0.00 C ATOM 265 CG ASN A 678 -9.346 -6.199 -4.327 1.00 0.00 C ATOM 266 OD1 ASN A 678 -10.507 -6.070 -3.938 1.00 0.00 O ATOM 267 ND2 ASN A 678 -8.971 -5.907 -5.566 1.00 0.00 N ATOM 0 H ASN A 678 -6.311 -4.588 -4.626 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.737 -4.673 -2.929 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.761 -7.557 -3.857 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.724 -7.071 -2.475 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -9.656 -5.561 -6.238 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -7.998 -6.029 -5.846 1.00 0.00 H new ATOM 274 N THR A 679 -5.270 -5.592 -1.622 1.00 0.00 N ATOM 275 CA THR A 679 -4.496 -5.874 -0.417 1.00 0.00 C ATOM 276 C THR A 679 -4.034 -4.587 0.259 1.00 0.00 C ATOM 277 O THR A 679 -4.408 -4.304 1.397 1.00 0.00 O ATOM 278 CB THR A 679 -3.287 -6.746 -0.757 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.694 -7.938 -1.406 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.473 -7.140 0.457 1.00 0.00 C ATOM 0 H THR A 679 -4.758 -5.083 -2.343 1.00 0.00 H new ATOM 0 HA THR A 679 -5.143 -6.410 0.278 1.00 0.00 H new ATOM 0 HB THR A 679 -2.664 -6.134 -1.410 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.147 -7.715 -2.246 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.631 -7.758 0.145 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.102 -6.243 0.953 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.100 -7.703 1.148 1.00 0.00 H new ATOM 288 N ALA A 680 -3.214 -3.813 -0.448 1.00 0.00 N ATOM 289 CA ALA A 680 -2.695 -2.557 0.083 1.00 0.00 C ATOM 290 C ALA A 680 -3.818 -1.678 0.627 1.00 0.00 C ATOM 291 O ALA A 680 -4.947 -1.723 0.140 1.00 0.00 O ATOM 292 CB ALA A 680 -1.910 -1.816 -0.990 1.00 0.00 C ATOM 0 H ALA A 680 -2.895 -4.035 -1.391 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.026 -2.792 0.911 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.528 -0.881 -0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.076 -2.434 -1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.563 -1.602 -1.836 1.00 0.00 H new ATOM 298 N ARG A 681 -3.497 -0.880 1.642 1.00 0.00 N ATOM 299 CA ARG A 681 -4.477 0.009 2.256 1.00 0.00 C ATOM 300 C ARG A 681 -3.892 1.404 2.462 1.00 0.00 C ATOM 301 O ARG A 681 -2.719 1.548 2.805 1.00 0.00 O ATOM 302 CB ARG A 681 -4.945 -0.561 3.597 1.00 0.00 C ATOM 303 CG ARG A 681 -6.187 -1.432 3.489 1.00 0.00 C ATOM 304 CD ARG A 681 -7.411 -0.731 4.056 1.00 0.00 C ATOM 305 NE ARG A 681 -8.615 -1.549 3.935 1.00 0.00 N ATOM 306 CZ ARG A 681 -8.847 -2.640 4.662 1.00 0.00 C ATOM 307 NH1 ARG A 681 -7.960 -3.048 5.562 1.00 0.00 N ATOM 308 NH2 ARG A 681 -9.968 -3.327 4.488 1.00 0.00 N ATOM 0 H ARG A 681 -2.566 -0.831 2.056 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.331 0.087 1.583 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.137 -1.148 4.035 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.148 0.263 4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.364 -1.687 2.444 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.023 -2.368 4.022 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.239 -0.493 5.106 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.561 0.215 3.535 1.00 0.00 H new ATOM 0 HE ARG A 681 -9.320 -1.268 3.253 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.095 -2.525 5.699 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -8.143 -3.885 6.116 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.653 -3.020 3.797 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -10.146 -4.163 5.045 1.00 0.00 H new ATOM 322 N TYR A 682 -4.715 2.425 2.255 1.00 0.00 N ATOM 323 CA TYR A 682 -4.281 3.808 2.421 1.00 0.00 C ATOM 324 C TYR A 682 -5.444 4.688 2.865 1.00 0.00 C ATOM 325 O TYR A 682 -6.605 4.288 2.790 1.00 0.00 O ATOM 326 CB TYR A 682 -3.690 4.340 1.114 1.00 0.00 C ATOM 327 CG TYR A 682 -2.582 3.477 0.553 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.327 3.453 1.146 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.793 2.687 -0.570 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.311 2.666 0.635 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.784 1.897 -1.087 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.545 1.889 -0.480 1.00 0.00 C ATOM 333 OH TYR A 682 0.462 1.105 -0.992 1.00 0.00 O ATOM 0 H TYR A 682 -5.689 2.321 1.971 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.512 3.834 3.193 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.485 4.422 0.373 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.305 5.346 1.282 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.141 4.059 2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.762 2.690 -1.047 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.661 2.660 1.107 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.964 1.289 -1.961 1.00 0.00 H new ATOM 0 HH TYR A 682 0.132 0.620 -1.777 1.00 0.00 H new ATOM 343 N CYS A 683 -5.119 5.889 3.332 1.00 0.00 N ATOM 344 CA CYS A 683 -6.133 6.832 3.792 1.00 0.00 C ATOM 345 C CYS A 683 -6.501 7.836 2.699 1.00 0.00 C ATOM 346 O CYS A 683 -7.522 8.518 2.794 1.00 0.00 O ATOM 347 CB CYS A 683 -5.643 7.572 5.036 1.00 0.00 C ATOM 348 SG CYS A 683 -4.243 8.674 4.731 1.00 0.00 S ATOM 0 H CYS A 683 -4.161 6.233 3.402 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.027 6.261 4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.467 8.154 5.448 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.359 6.841 5.793 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.326 8.470 5.630 1.00 0.00 H new ATOM 353 N GLY A 684 -5.667 7.931 1.666 1.00 0.00 N ATOM 354 CA GLY A 684 -5.936 8.864 0.587 1.00 0.00 C ATOM 355 C GLY A 684 -5.184 8.526 -0.686 1.00 0.00 C ATOM 356 O GLY A 684 -4.407 7.573 -0.724 1.00 0.00 O ATOM 0 H GLY A 684 -4.815 7.381 1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.006 8.873 0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.665 9.870 0.907 1.00 0.00 H new ATOM 360 N SER A 685 -5.421 9.313 -1.732 1.00 0.00 N ATOM 361 CA SER A 685 -4.766 9.099 -3.018 1.00 0.00 C ATOM 362 C SER A 685 -3.272 9.394 -2.931 1.00 0.00 C ATOM 363 O SER A 685 -2.455 8.677 -3.510 1.00 0.00 O ATOM 364 CB SER A 685 -5.408 9.980 -4.091 1.00 0.00 C ATOM 365 OG SER A 685 -6.521 9.333 -4.683 1.00 0.00 O ATOM 0 H SER A 685 -6.063 10.106 -1.714 1.00 0.00 H new ATOM 0 HA SER A 685 -4.893 8.051 -3.289 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.725 10.924 -3.649 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.672 10.219 -4.858 1.00 0.00 H new ATOM 0 HG SER A 685 -6.915 9.917 -5.364 1.00 0.00 H new ATOM 371 N PHE A 686 -2.918 10.453 -2.208 1.00 0.00 N ATOM 372 CA PHE A 686 -1.519 10.835 -2.054 1.00 0.00 C ATOM 373 C PHE A 686 -0.727 9.720 -1.381 1.00 0.00 C ATOM 374 O PHE A 686 0.362 9.360 -1.829 1.00 0.00 O ATOM 375 CB PHE A 686 -1.403 12.131 -1.245 1.00 0.00 C ATOM 376 CG PHE A 686 -1.839 11.996 0.187 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.182 12.050 0.524 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.905 11.818 1.195 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.585 11.928 1.841 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.302 11.696 2.513 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.644 11.751 2.837 1.00 0.00 C ATOM 0 H PHE A 686 -3.578 11.059 -1.722 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.101 11.004 -3.046 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.368 12.471 -1.269 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.003 12.903 -1.726 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.922 12.189 -0.250 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.145 11.774 0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.635 11.971 2.091 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.564 11.558 3.289 1.00 0.00 H new ATOM 0 HZ PHE A 686 -2.957 11.656 3.866 1.00 0.00 H new ATOM 391 N CYS A 687 -1.281 9.174 -0.304 1.00 0.00 N ATOM 392 CA CYS A 687 -0.628 8.097 0.431 1.00 0.00 C ATOM 393 C CYS A 687 -0.400 6.888 -0.468 1.00 0.00 C ATOM 394 O CYS A 687 0.644 6.240 -0.400 1.00 0.00 O ATOM 395 CB CYS A 687 -1.468 7.694 1.643 1.00 0.00 C ATOM 396 SG CYS A 687 -1.070 8.613 3.145 1.00 0.00 S ATOM 0 H CYS A 687 -2.182 9.460 0.080 1.00 0.00 H new ATOM 0 HA CYS A 687 0.340 8.461 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.522 7.841 1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.329 6.630 1.832 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.438 9.852 3.006 1.00 0.00 H new ATOM 401 N GLN A 688 -1.378 6.597 -1.318 1.00 0.00 N ATOM 402 CA GLN A 688 -1.277 5.473 -2.238 1.00 0.00 C ATOM 403 C GLN A 688 -0.221 5.755 -3.302 1.00 0.00 C ATOM 404 O GLN A 688 0.475 4.847 -3.754 1.00 0.00 O ATOM 405 CB GLN A 688 -2.630 5.203 -2.900 1.00 0.00 C ATOM 406 CG GLN A 688 -2.622 3.997 -3.826 1.00 0.00 C ATOM 407 CD GLN A 688 -3.991 3.702 -4.408 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.846 4.583 -4.489 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.204 2.457 -4.819 1.00 0.00 N ATOM 0 H GLN A 688 -2.249 7.124 -1.388 1.00 0.00 H new ATOM 0 HA GLN A 688 -0.981 4.589 -1.673 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.381 5.051 -2.125 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.931 6.084 -3.467 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.916 4.171 -4.638 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.268 3.124 -3.277 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.466 1.758 -4.733 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.105 2.200 -5.221 1.00 0.00 H new ATOM 418 N HIS A 689 -0.107 7.021 -3.690 1.00 0.00 N ATOM 419 CA HIS A 689 0.866 7.429 -4.697 1.00 0.00 C ATOM 420 C HIS A 689 2.284 7.376 -4.136 1.00 0.00 C ATOM 421 O HIS A 689 3.222 6.980 -4.828 1.00 0.00 O ATOM 422 CB HIS A 689 0.554 8.841 -5.195 1.00 0.00 C ATOM 423 CG HIS A 689 -0.763 8.950 -5.898 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.460 10.136 -6.010 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.512 8.014 -6.528 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.580 9.922 -6.678 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.635 8.644 -7.003 1.00 0.00 N ATOM 0 H HIS A 689 -0.677 7.783 -3.322 1.00 0.00 H new ATOM 0 HA HIS A 689 0.800 6.734 -5.534 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.562 9.526 -4.348 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.346 9.162 -5.872 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.271 6.967 -6.636 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.324 10.667 -6.917 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.390 8.197 -7.523 1.00 0.00 H new ATOM 436 N LYS A 690 2.432 7.775 -2.876 1.00 0.00 N ATOM 437 CA LYS A 690 3.736 7.770 -2.221 1.00 0.00 C ATOM 438 C LYS A 690 4.250 6.344 -2.058 1.00 0.00 C ATOM 439 O LYS A 690 5.433 6.071 -2.258 1.00 0.00 O ATOM 440 CB LYS A 690 3.649 8.454 -0.856 1.00 0.00 C ATOM 441 CG LYS A 690 3.334 9.939 -0.940 1.00 0.00 C ATOM 442 CD LYS A 690 4.499 10.788 -0.455 1.00 0.00 C ATOM 443 CE LYS A 690 4.460 12.184 -1.054 1.00 0.00 C ATOM 444 NZ LYS A 690 5.410 12.328 -2.191 1.00 0.00 N ATOM 0 H LYS A 690 1.666 8.105 -2.289 1.00 0.00 H new ATOM 0 HA LYS A 690 4.435 8.322 -2.849 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.881 7.961 -0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.595 8.321 -0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.095 10.203 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.450 10.158 -0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 690 4.472 10.857 0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.439 10.303 -0.720 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.449 12.404 -1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 690 4.702 12.916 -0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 5.352 13.294 -2.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 6.378 12.143 -1.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.164 11.647 -2.938 1.00 0.00 H new ATOM 458 N ASP A 691 3.348 5.437 -1.695 1.00 0.00 N ATOM 459 CA ASP A 691 3.703 4.036 -1.506 1.00 0.00 C ATOM 460 C ASP A 691 3.586 3.260 -2.816 1.00 0.00 C ATOM 461 O ASP A 691 4.138 2.169 -2.952 1.00 0.00 O ATOM 462 CB ASP A 691 2.806 3.401 -0.441 1.00 0.00 C ATOM 463 CG ASP A 691 3.370 3.556 0.957 1.00 0.00 C ATOM 464 OD1 ASP A 691 4.593 3.780 1.081 1.00 0.00 O ATOM 465 OD2 ASP A 691 2.591 3.453 1.927 1.00 0.00 O ATOM 0 H ASP A 691 2.365 5.649 -1.526 1.00 0.00 H new ATOM 0 HA ASP A 691 4.740 3.992 -1.172 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.817 3.858 -0.484 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.678 2.342 -0.663 1.00 0.00 H new ATOM 470 N TRP A 692 2.852 3.824 -3.773 1.00 0.00 N ATOM 471 CA TRP A 692 2.644 3.185 -5.070 1.00 0.00 C ATOM 472 C TRP A 692 3.970 2.790 -5.721 1.00 0.00 C ATOM 473 O TRP A 692 4.099 1.682 -6.241 1.00 0.00 O ATOM 474 CB TRP A 692 1.845 4.130 -5.980 1.00 0.00 C ATOM 475 CG TRP A 692 2.146 3.999 -7.445 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.446 5.016 -8.301 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.173 2.797 -8.223 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.660 4.526 -9.564 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.499 3.165 -9.545 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.956 1.446 -7.934 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.611 2.230 -10.572 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.068 0.520 -8.955 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.393 0.916 -10.259 1.00 0.00 C ATOM 0 H TRP A 692 2.389 4.727 -3.673 1.00 0.00 H new ATOM 0 HA TRP A 692 2.078 2.266 -4.919 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.782 3.948 -5.824 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.041 5.158 -5.674 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.507 6.058 -8.025 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.900 5.084 -10.384 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.705 1.132 -6.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.861 2.532 -11.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.902 -0.526 -8.744 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.473 0.168 -11.034 1.00 0.00 H new ATOM 494 N GLU A 693 4.951 3.687 -5.701 1.00 0.00 N ATOM 495 CA GLU A 693 6.246 3.389 -6.304 1.00 0.00 C ATOM 496 C GLU A 693 6.838 2.120 -5.699 1.00 0.00 C ATOM 497 O GLU A 693 7.271 1.220 -6.417 1.00 0.00 O ATOM 498 CB GLU A 693 7.210 4.561 -6.108 1.00 0.00 C ATOM 499 CG GLU A 693 8.305 4.631 -7.159 1.00 0.00 C ATOM 500 CD GLU A 693 8.001 5.636 -8.253 1.00 0.00 C ATOM 501 OE1 GLU A 693 8.183 6.848 -8.011 1.00 0.00 O ATOM 502 OE2 GLU A 693 7.581 5.212 -9.350 1.00 0.00 O ATOM 0 H GLU A 693 4.877 4.613 -5.280 1.00 0.00 H new ATOM 0 HA GLU A 693 6.097 3.232 -7.372 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.644 5.492 -6.123 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.669 4.482 -5.122 1.00 0.00 H new ATOM 0 HG2 GLU A 693 9.247 4.896 -6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.440 3.645 -7.604 1.00 0.00 H new ATOM 509 N LYS A 694 6.817 2.037 -4.375 1.00 0.00 N ATOM 510 CA LYS A 694 7.314 0.861 -3.672 1.00 0.00 C ATOM 511 C LYS A 694 6.368 -0.315 -3.881 1.00 0.00 C ATOM 512 O LYS A 694 6.795 -1.467 -3.966 1.00 0.00 O ATOM 513 CB LYS A 694 7.467 1.158 -2.178 1.00 0.00 C ATOM 514 CG LYS A 694 8.889 1.508 -1.770 1.00 0.00 C ATOM 515 CD LYS A 694 9.147 1.180 -0.308 1.00 0.00 C ATOM 516 CE LYS A 694 9.109 2.428 0.559 1.00 0.00 C ATOM 517 NZ LYS A 694 7.714 2.880 0.821 1.00 0.00 N ATOM 0 H LYS A 694 6.460 2.772 -3.765 1.00 0.00 H new ATOM 0 HA LYS A 694 8.292 0.601 -4.076 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.808 1.984 -1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.138 0.289 -1.608 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.593 0.961 -2.396 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.067 2.569 -1.943 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.400 0.469 0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 694 10.119 0.696 -0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 694 9.610 2.227 1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 694 9.664 3.228 0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 7.731 3.733 1.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 7.244 3.096 -0.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 7.191 2.127 1.312 1.00 0.00 H new ATOM 531 N HIS A 695 5.078 -0.011 -3.934 1.00 0.00 N ATOM 532 CA HIS A 695 4.043 -1.023 -4.099 1.00 0.00 C ATOM 533 C HIS A 695 4.209 -1.824 -5.388 1.00 0.00 C ATOM 534 O HIS A 695 3.844 -2.999 -5.442 1.00 0.00 O ATOM 535 CB HIS A 695 2.663 -0.367 -4.075 1.00 0.00 C ATOM 536 CG HIS A 695 1.550 -1.328 -3.799 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.679 -2.444 -3.003 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.265 -1.322 -4.232 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.495 -3.071 -2.980 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.397 -2.429 -3.709 1.00 0.00 N ATOM 0 H HIS A 695 4.720 0.942 -3.864 1.00 0.00 H new ATOM 0 HA HIS A 695 4.141 -1.720 -3.267 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.654 0.415 -3.315 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.484 0.119 -5.034 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.525 -2.741 -2.517 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.174 -0.577 -4.879 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.297 -3.983 -2.436 1.00 0.00 H new ATOM 548 N HIS A 696 4.746 -1.195 -6.430 1.00 0.00 N ATOM 549 CA HIS A 696 4.930 -1.876 -7.708 1.00 0.00 C ATOM 550 C HIS A 696 5.948 -3.012 -7.603 1.00 0.00 C ATOM 551 O HIS A 696 6.072 -3.825 -8.519 1.00 0.00 O ATOM 552 CB HIS A 696 5.336 -0.885 -8.809 1.00 0.00 C ATOM 553 CG HIS A 696 6.725 -0.323 -8.684 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.888 -0.884 -8.266 1.00 0.00 N flip ATOM 555 CD2 HIS A 696 7.038 0.971 -9.044 1.00 0.00 C flip ATOM 556 CE1 HIS A 696 8.866 0.074 -8.384 1.00 0.00 C flip ATOM 557 NE2 HIS A 696 8.328 1.182 -8.856 1.00 0.00 N flip ATOM 0 H HIS A 696 5.059 -0.224 -6.416 1.00 0.00 H new ATOM 0 HA HIS A 696 3.970 -2.316 -7.979 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.248 -1.383 -9.774 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.626 -0.058 -8.811 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.336 1.700 -9.422 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.908 -0.059 -8.131 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.824 2.053 -9.044 1.00 0.00 H new ATOM 566 N HIS A 697 6.662 -3.078 -6.482 1.00 0.00 N ATOM 567 CA HIS A 697 7.647 -4.132 -6.269 1.00 0.00 C ATOM 568 C HIS A 697 6.960 -5.459 -5.961 1.00 0.00 C ATOM 569 O HIS A 697 7.485 -6.528 -6.272 1.00 0.00 O ATOM 570 CB HIS A 697 8.593 -3.758 -5.128 1.00 0.00 C ATOM 571 CG HIS A 697 9.714 -2.860 -5.551 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.704 -3.252 -6.426 1.00 0.00 N ATOM 573 CD2 HIS A 697 9.998 -1.578 -5.214 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.550 -2.253 -6.609 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.143 -1.226 -5.885 1.00 0.00 N ATOM 0 H HIS A 697 6.577 -2.416 -5.711 1.00 0.00 H new ATOM 0 HA HIS A 697 8.226 -4.244 -7.186 1.00 0.00 H new ATOM 0 HB2 HIS A 697 8.022 -3.267 -4.340 1.00 0.00 H new ATOM 0 HB3 HIS A 697 9.010 -4.669 -4.699 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.430 -0.951 -4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.425 -2.273 -7.242 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.605 -0.318 -5.833 1.00 0.00 H new ATOM 584 N ILE A 698 5.786 -5.384 -5.338 1.00 0.00 N ATOM 585 CA ILE A 698 5.033 -6.582 -4.977 1.00 0.00 C ATOM 586 C ILE A 698 3.636 -6.588 -5.597 1.00 0.00 C ATOM 587 O ILE A 698 2.871 -7.532 -5.398 1.00 0.00 O ATOM 588 CB ILE A 698 4.894 -6.714 -3.448 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.169 -5.496 -2.868 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.261 -6.881 -2.802 1.00 0.00 C ATOM 591 CD1 ILE A 698 3.038 -5.856 -1.930 1.00 0.00 C ATOM 0 H ILE A 698 5.336 -4.508 -5.073 1.00 0.00 H new ATOM 0 HA ILE A 698 5.598 -7.427 -5.370 1.00 0.00 H new ATOM 0 HB ILE A 698 4.300 -7.602 -3.231 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.889 -4.875 -2.335 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.774 -4.895 -3.687 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.144 -6.973 -1.722 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.741 -7.778 -3.193 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.879 -6.012 -3.028 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.570 -4.945 -1.558 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.298 -6.452 -2.464 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.430 -6.431 -1.091 1.00 0.00 H new ATOM 603 N CYS A 699 3.298 -5.538 -6.341 1.00 0.00 N ATOM 604 CA CYS A 699 1.986 -5.444 -6.972 1.00 0.00 C ATOM 605 C CYS A 699 2.081 -5.686 -8.474 1.00 0.00 C ATOM 606 O CYS A 699 3.158 -5.585 -9.063 1.00 0.00 O ATOM 607 CB CYS A 699 1.365 -4.071 -6.704 1.00 0.00 C ATOM 608 SG CYS A 699 -0.429 -4.013 -6.934 1.00 0.00 S ATOM 0 H CYS A 699 3.912 -4.744 -6.521 1.00 0.00 H new ATOM 0 HA CYS A 699 1.349 -6.216 -6.539 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.599 -3.771 -5.682 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.829 -3.339 -7.365 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.020 -4.332 -5.821 1.00 0.00 H new