USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 696 HIS : no HD1:sc= -3.43! C(o=-3.9!,f=-6.4!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.513 X(o=-3.9,f=-4.1) USER MOD Set 2.1: A 663 CYS SG : rot 150:sc= -0.357 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0824 X(o=4.2,f=3.9) USER MOD Set 2.3: A 666 CYS SG : rot 70:sc= 1.57 USER MOD Set 2.4: A 683 CYS SG : rot -132:sc= 0.92 USER MOD Set 2.5: A 687 CYS SG : rot 69:sc= 1.96 USER MOD Set 3.1: A 674 CYS SG : rot 160:sc= 1.61 USER MOD Set 3.2: A 677 CYS SG : rot -67:sc= 1.2 USER MOD Set 3.3: A 679 THR OG1 : rot 79:sc= 0.19 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -1.74! K(o=1.3!,f=-2.6) USER MOD Set 3.5: A 699 CYS SG : rot 85:sc= 0.038 USER MOD Single : A 662 SER OG : rot 44:sc= 0.153 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 180:sc= 0 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 682 TYR OH : rot 180:sc= -0.0478 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.372 K(o=-0.37,f=-2.3!) USER MOD Single : A 689 HIS : no HD1:sc= -0.0126 X(o=-0.013,f=-0.15) USER MOD Single : A 690 LYS NZ :NH3+ 143:sc= -0.265 (180deg=-1.31!) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -5.036 0.124 9.376 1.00 0.00 N ATOM 51 CA SER A 662 -4.019 1.159 9.524 1.00 0.00 C ATOM 52 C SER A 662 -3.361 1.469 8.183 1.00 0.00 C ATOM 53 O SER A 662 -3.123 0.571 7.377 1.00 0.00 O ATOM 54 CB SER A 662 -2.959 0.722 10.537 1.00 0.00 C ATOM 55 OG SER A 662 -2.604 1.791 11.397 1.00 0.00 O ATOM 0 HA SER A 662 -4.507 2.064 9.888 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.337 -0.113 11.127 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.074 0.365 10.011 1.00 0.00 H new ATOM 0 HG SER A 662 -3.414 2.263 11.684 1.00 0.00 H new ATOM 61 N CYS A 663 -3.069 2.745 7.948 1.00 0.00 N ATOM 62 CA CYS A 663 -2.439 3.171 6.704 1.00 0.00 C ATOM 63 C CYS A 663 -0.993 2.689 6.636 1.00 0.00 C ATOM 64 O CYS A 663 -0.216 2.888 7.570 1.00 0.00 O ATOM 65 CB CYS A 663 -2.489 4.694 6.590 1.00 0.00 C ATOM 66 SG CYS A 663 -2.040 5.341 4.962 1.00 0.00 S ATOM 0 H CYS A 663 -3.259 3.502 8.604 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.987 2.730 5.871 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.496 5.031 6.835 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.819 5.123 7.335 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.680 6.451 4.745 1.00 0.00 H new ATOM 71 N TRP A 664 -0.643 2.049 5.526 1.00 0.00 N ATOM 72 CA TRP A 664 0.707 1.527 5.330 1.00 0.00 C ATOM 73 C TRP A 664 1.765 2.618 5.492 1.00 0.00 C ATOM 74 O TRP A 664 2.940 2.319 5.706 1.00 0.00 O ATOM 75 CB TRP A 664 0.829 0.880 3.949 1.00 0.00 C ATOM 76 CG TRP A 664 0.065 -0.403 3.828 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.104 -0.719 4.455 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.418 -1.545 3.037 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.503 -1.985 4.103 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.585 -2.515 3.233 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.483 -1.841 2.182 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.553 -3.757 2.605 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.514 -3.074 1.559 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.501 -4.019 1.772 1.00 0.00 C ATOM 0 H TRP A 664 -1.277 1.878 4.745 1.00 0.00 H new ATOM 0 HA TRP A 664 0.884 0.775 6.099 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.472 1.580 3.194 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.881 0.690 3.736 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.639 -0.068 5.131 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.345 -2.455 4.435 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.268 -1.119 2.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.332 -4.487 2.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.333 -3.314 0.897 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.553 -4.973 1.269 1.00 0.00 H new ATOM 95 N ASN A 665 1.353 3.879 5.387 1.00 0.00 N ATOM 96 CA ASN A 665 2.276 5.002 5.522 1.00 0.00 C ATOM 97 C ASN A 665 1.996 5.787 6.805 1.00 0.00 C ATOM 98 O ASN A 665 2.858 5.897 7.677 1.00 0.00 O ATOM 99 CB ASN A 665 2.161 5.919 4.298 1.00 0.00 C ATOM 100 CG ASN A 665 2.778 7.287 4.521 1.00 0.00 C ATOM 101 OD1 ASN A 665 3.996 7.450 4.461 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.934 8.280 4.781 1.00 0.00 N ATOM 0 H ASN A 665 0.386 4.148 5.209 1.00 0.00 H new ATOM 0 HA ASN A 665 3.292 4.612 5.581 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.647 5.442 3.447 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.109 6.039 4.039 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.289 9.223 4.940 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.931 8.099 4.821 1.00 0.00 H new ATOM 109 N CYS A 666 0.800 6.360 6.890 1.00 0.00 N ATOM 110 CA CYS A 666 0.418 7.173 8.042 1.00 0.00 C ATOM 111 C CYS A 666 0.637 6.457 9.370 1.00 0.00 C ATOM 112 O CYS A 666 1.117 7.062 10.328 1.00 0.00 O ATOM 113 CB CYS A 666 -1.041 7.615 7.929 1.00 0.00 C ATOM 114 SG CYS A 666 -1.326 8.884 6.678 1.00 0.00 S ATOM 0 H CYS A 666 0.077 6.277 6.175 1.00 0.00 H new ATOM 0 HA CYS A 666 1.069 8.047 8.032 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.657 6.746 7.698 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.372 7.992 8.897 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.172 8.369 5.494 1.00 0.00 H new ATOM 119 N GLY A 667 0.281 5.177 9.439 1.00 0.00 N ATOM 120 CA GLY A 667 0.452 4.437 10.675 1.00 0.00 C ATOM 121 C GLY A 667 -0.686 4.668 11.654 1.00 0.00 C ATOM 122 O GLY A 667 -0.698 4.098 12.745 1.00 0.00 O ATOM 0 H GLY A 667 -0.120 4.644 8.667 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.523 3.373 10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.393 4.728 11.142 1.00 0.00 H new ATOM 126 N ARG A 668 -1.643 5.510 11.268 1.00 0.00 N ATOM 127 CA ARG A 668 -2.784 5.813 12.122 1.00 0.00 C ATOM 128 C ARG A 668 -3.999 4.978 11.734 1.00 0.00 C ATOM 129 O ARG A 668 -4.385 4.053 12.449 1.00 0.00 O ATOM 130 CB ARG A 668 -3.124 7.304 12.042 1.00 0.00 C ATOM 131 CG ARG A 668 -3.265 7.968 13.402 1.00 0.00 C ATOM 132 CD ARG A 668 -4.709 7.961 13.879 1.00 0.00 C ATOM 133 NE ARG A 668 -5.325 9.281 13.778 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.556 9.559 14.201 1.00 0.00 C ATOM 135 NH1 ARG A 668 -7.305 8.613 14.755 1.00 0.00 N ATOM 136 NH2 ARG A 668 -7.040 10.787 14.071 1.00 0.00 N ATOM 0 H ARG A 668 -1.649 5.993 10.370 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.513 5.563 13.148 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.346 7.816 11.476 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -4.055 7.427 11.488 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.639 7.450 14.128 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.904 8.995 13.346 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.283 7.247 13.288 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -4.747 7.621 14.914 1.00 0.00 H new ATOM 0 HE ARG A 668 -4.780 10.034 13.359 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -6.938 7.667 14.858 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -8.248 8.832 15.077 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.469 11.518 13.647 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -7.983 11.000 14.395 1.00 0.00 H new ATOM 150 N LYS A 669 -4.600 5.313 10.599 1.00 0.00 N ATOM 151 CA LYS A 669 -5.776 4.597 10.116 1.00 0.00 C ATOM 152 C LYS A 669 -5.904 4.702 8.598 1.00 0.00 C ATOM 153 O LYS A 669 -5.523 5.708 7.999 1.00 0.00 O ATOM 154 CB LYS A 669 -7.040 5.144 10.783 1.00 0.00 C ATOM 155 CG LYS A 669 -8.061 4.070 11.122 1.00 0.00 C ATOM 156 CD LYS A 669 -7.584 3.190 12.266 1.00 0.00 C ATOM 157 CE LYS A 669 -8.106 3.686 13.605 1.00 0.00 C ATOM 158 NZ LYS A 669 -7.874 2.697 14.693 1.00 0.00 N ATOM 0 H LYS A 669 -4.293 6.076 9.995 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.657 3.545 10.377 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.761 5.670 11.696 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.502 5.877 10.122 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.007 4.538 11.392 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.249 3.455 10.242 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -7.917 2.165 12.101 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -6.494 3.172 12.283 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -7.617 4.626 13.859 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -9.173 3.893 13.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -8.244 3.073 15.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -8.361 1.807 14.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -6.854 2.518 14.788 1.00 0.00 H new ATOM 172 N ALA A 670 -6.451 3.656 7.986 1.00 0.00 N ATOM 173 CA ALA A 670 -6.639 3.626 6.539 1.00 0.00 C ATOM 174 C ALA A 670 -8.053 3.180 6.182 1.00 0.00 C ATOM 175 O ALA A 670 -8.662 2.383 6.896 1.00 0.00 O ATOM 176 CB ALA A 670 -5.613 2.709 5.890 1.00 0.00 C ATOM 0 H ALA A 670 -6.772 2.817 8.470 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.496 4.637 6.157 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.766 2.697 4.811 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.609 3.073 6.110 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.727 1.699 6.284 1.00 0.00 H new ATOM 182 N SER A 671 -8.573 3.701 5.075 1.00 0.00 N ATOM 183 CA SER A 671 -9.920 3.358 4.628 1.00 0.00 C ATOM 184 C SER A 671 -9.917 2.835 3.192 1.00 0.00 C ATOM 185 O SER A 671 -10.729 1.982 2.833 1.00 0.00 O ATOM 186 CB SER A 671 -10.838 4.578 4.735 1.00 0.00 C ATOM 187 OG SER A 671 -12.129 4.206 5.185 1.00 0.00 O ATOM 0 H SER A 671 -8.083 4.361 4.471 1.00 0.00 H new ATOM 0 HA SER A 671 -10.293 2.565 5.276 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.405 5.304 5.423 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.915 5.066 3.763 1.00 0.00 H new ATOM 0 HG SER A 671 -12.696 5.003 5.247 1.00 0.00 H new ATOM 193 N GLU A 672 -9.009 3.358 2.374 1.00 0.00 N ATOM 194 CA GLU A 672 -8.917 2.945 0.977 1.00 0.00 C ATOM 195 C GLU A 672 -8.028 1.716 0.824 1.00 0.00 C ATOM 196 O GLU A 672 -7.093 1.508 1.598 1.00 0.00 O ATOM 197 CB GLU A 672 -8.374 4.091 0.121 1.00 0.00 C ATOM 198 CG GLU A 672 -9.251 5.332 0.139 1.00 0.00 C ATOM 199 CD GLU A 672 -9.687 5.763 -1.248 1.00 0.00 C ATOM 200 OE1 GLU A 672 -8.808 5.937 -2.119 1.00 0.00 O ATOM 201 OE2 GLU A 672 -10.906 5.925 -1.464 1.00 0.00 O ATOM 0 H GLU A 672 -8.329 4.066 2.652 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.920 2.686 0.636 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.377 4.356 0.473 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.268 3.746 -0.908 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.134 5.139 0.749 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.708 6.149 0.614 1.00 0.00 H new ATOM 208 N THR A 673 -8.334 0.900 -0.181 1.00 0.00 N ATOM 209 CA THR A 673 -7.575 -0.319 -0.444 1.00 0.00 C ATOM 210 C THR A 673 -7.205 -0.426 -1.920 1.00 0.00 C ATOM 211 O THR A 673 -8.006 -0.098 -2.795 1.00 0.00 O ATOM 212 CB THR A 673 -8.382 -1.546 -0.018 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.753 -1.455 1.346 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.634 -2.849 -0.205 1.00 0.00 C ATOM 0 H THR A 673 -9.105 1.062 -0.829 1.00 0.00 H new ATOM 0 HA THR A 673 -6.654 -0.276 0.138 1.00 0.00 H new ATOM 0 HB THR A 673 -9.259 -1.553 -0.665 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.270 -2.249 1.598 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.263 -3.679 0.116 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.378 -2.974 -1.257 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.722 -2.833 0.391 1.00 0.00 H new ATOM 222 N CYS A 674 -5.986 -0.889 -2.191 1.00 0.00 N ATOM 223 CA CYS A 674 -5.509 -1.041 -3.563 1.00 0.00 C ATOM 224 C CYS A 674 -6.537 -1.768 -4.426 1.00 0.00 C ATOM 225 O CYS A 674 -6.914 -2.903 -4.136 1.00 0.00 O ATOM 226 CB CYS A 674 -4.183 -1.802 -3.582 1.00 0.00 C ATOM 227 SG CYS A 674 -3.378 -1.846 -5.201 1.00 0.00 S ATOM 0 H CYS A 674 -5.311 -1.165 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.357 -0.044 -3.977 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.504 -1.344 -2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.359 -2.825 -3.248 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.114 -2.111 -5.050 1.00 0.00 H new ATOM 232 N SER A 675 -6.982 -1.110 -5.489 1.00 0.00 N ATOM 233 CA SER A 675 -7.961 -1.700 -6.394 1.00 0.00 C ATOM 234 C SER A 675 -7.302 -2.702 -7.340 1.00 0.00 C ATOM 235 O SER A 675 -7.983 -3.497 -7.988 1.00 0.00 O ATOM 236 CB SER A 675 -8.662 -0.606 -7.201 1.00 0.00 C ATOM 237 OG SER A 675 -9.475 0.202 -6.368 1.00 0.00 O ATOM 0 H SER A 675 -6.682 -0.170 -5.746 1.00 0.00 H new ATOM 0 HA SER A 675 -8.699 -2.231 -5.792 1.00 0.00 H new ATOM 0 HB2 SER A 675 -7.918 0.015 -7.701 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.273 -1.060 -7.981 1.00 0.00 H new ATOM 0 HG SER A 675 -9.910 0.894 -6.908 1.00 0.00 H new ATOM 243 N GLY A 676 -5.973 -2.653 -7.423 1.00 0.00 N ATOM 244 CA GLY A 676 -5.251 -3.555 -8.302 1.00 0.00 C ATOM 245 C GLY A 676 -4.955 -4.901 -7.666 1.00 0.00 C ATOM 246 O GLY A 676 -4.898 -5.915 -8.360 1.00 0.00 O ATOM 0 H GLY A 676 -5.386 -2.005 -6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.833 -3.710 -9.210 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.313 -3.087 -8.601 1.00 0.00 H new ATOM 250 N CYS A 677 -4.761 -4.923 -6.350 1.00 0.00 N ATOM 251 CA CYS A 677 -4.466 -6.174 -5.654 1.00 0.00 C ATOM 252 C CYS A 677 -5.427 -6.423 -4.490 1.00 0.00 C ATOM 253 O CYS A 677 -5.407 -7.495 -3.886 1.00 0.00 O ATOM 254 CB CYS A 677 -3.019 -6.177 -5.152 1.00 0.00 C ATOM 255 SG CYS A 677 -2.672 -4.944 -3.878 1.00 0.00 S ATOM 0 H CYS A 677 -4.802 -4.100 -5.749 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.600 -6.984 -6.371 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.786 -7.166 -4.757 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.353 -6.006 -5.998 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.762 -3.753 -4.391 1.00 0.00 H new ATOM 260 N ASN A 678 -6.270 -5.440 -4.177 1.00 0.00 N ATOM 261 CA ASN A 678 -7.233 -5.576 -3.087 1.00 0.00 C ATOM 262 C ASN A 678 -6.539 -5.927 -1.772 1.00 0.00 C ATOM 263 O ASN A 678 -7.140 -6.535 -0.887 1.00 0.00 O ATOM 264 CB ASN A 678 -8.270 -6.648 -3.427 1.00 0.00 C ATOM 265 CG ASN A 678 -8.950 -6.393 -4.758 1.00 0.00 C ATOM 266 OD1 ASN A 678 -8.639 -7.035 -5.760 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.887 -5.451 -4.772 1.00 0.00 N ATOM 0 H ASN A 678 -6.305 -4.543 -4.662 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.733 -4.615 -2.963 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.785 -7.624 -3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -9.022 -6.685 -2.639 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.381 -5.236 -5.638 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.113 -4.943 -3.917 1.00 0.00 H new ATOM 274 N THR A 679 -5.270 -5.549 -1.653 1.00 0.00 N ATOM 275 CA THR A 679 -4.500 -5.834 -0.446 1.00 0.00 C ATOM 276 C THR A 679 -4.032 -4.549 0.229 1.00 0.00 C ATOM 277 O THR A 679 -4.412 -4.258 1.363 1.00 0.00 O ATOM 278 CB THR A 679 -3.294 -6.713 -0.782 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.644 -7.701 -1.736 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.715 -7.421 0.423 1.00 0.00 C ATOM 0 H THR A 679 -4.754 -5.046 -2.375 1.00 0.00 H new ATOM 0 HA THR A 679 -5.152 -6.366 0.247 1.00 0.00 H new ATOM 0 HB THR A 679 -2.541 -6.032 -1.178 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.659 -7.301 -2.631 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.863 -8.027 0.114 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.389 -6.684 1.156 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.475 -8.063 0.868 1.00 0.00 H new ATOM 288 N ALA A 680 -3.203 -3.784 -0.476 1.00 0.00 N ATOM 289 CA ALA A 680 -2.677 -2.528 0.053 1.00 0.00 C ATOM 290 C ALA A 680 -3.794 -1.650 0.609 1.00 0.00 C ATOM 291 O ALA A 680 -4.901 -1.622 0.071 1.00 0.00 O ATOM 292 CB ALA A 680 -1.902 -1.785 -1.026 1.00 0.00 C ATOM 0 H ALA A 680 -2.880 -4.012 -1.416 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.000 -2.765 0.874 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.516 -0.851 -0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.072 -2.403 -1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.563 -1.569 -1.865 1.00 0.00 H new ATOM 298 N ARG A 681 -3.497 -0.937 1.691 1.00 0.00 N ATOM 299 CA ARG A 681 -4.476 -0.059 2.322 1.00 0.00 C ATOM 300 C ARG A 681 -3.895 1.334 2.546 1.00 0.00 C ATOM 301 O ARG A 681 -2.727 1.477 2.906 1.00 0.00 O ATOM 302 CB ARG A 681 -4.937 -0.654 3.655 1.00 0.00 C ATOM 303 CG ARG A 681 -6.428 -0.498 3.910 1.00 0.00 C ATOM 304 CD ARG A 681 -7.052 -1.794 4.403 1.00 0.00 C ATOM 305 NE ARG A 681 -8.497 -1.672 4.580 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.330 -2.710 4.619 1.00 0.00 C ATOM 307 NH1 ARG A 681 -8.865 -3.948 4.499 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.630 -2.510 4.780 1.00 0.00 N ATOM 0 H ARG A 681 -2.586 -0.950 2.149 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.333 0.030 1.654 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.682 -1.714 3.677 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.387 -0.177 4.466 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.591 0.288 4.647 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.923 -0.182 2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.840 -2.592 3.692 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.594 -2.080 5.350 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.891 -0.736 4.680 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.865 -4.108 4.376 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -9.508 -4.739 4.530 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.992 -1.561 4.874 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.268 -3.305 4.810 1.00 0.00 H new ATOM 322 N TYR A 682 -4.716 2.358 2.333 1.00 0.00 N ATOM 323 CA TYR A 682 -4.282 3.739 2.513 1.00 0.00 C ATOM 324 C TYR A 682 -5.448 4.620 2.948 1.00 0.00 C ATOM 325 O TYR A 682 -6.608 4.209 2.892 1.00 0.00 O ATOM 326 CB TYR A 682 -3.675 4.277 1.216 1.00 0.00 C ATOM 327 CG TYR A 682 -2.504 3.464 0.713 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.238 3.620 1.263 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.663 2.540 -0.313 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.164 2.879 0.806 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.595 1.795 -0.775 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.347 1.969 -0.213 1.00 0.00 C ATOM 333 OH TYR A 682 0.718 1.229 -0.669 1.00 0.00 O ATOM 0 H TYR A 682 -5.686 2.257 2.035 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.523 3.759 3.295 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.447 4.302 0.446 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.351 5.305 1.376 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.090 4.332 2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.638 2.402 -0.757 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.814 3.013 1.245 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.736 1.080 -1.572 1.00 0.00 H new ATOM 0 HH TYR A 682 0.419 0.634 -1.388 1.00 0.00 H new ATOM 343 N CYS A 683 -5.129 5.835 3.384 1.00 0.00 N ATOM 344 CA CYS A 683 -6.145 6.780 3.834 1.00 0.00 C ATOM 345 C CYS A 683 -6.520 7.770 2.730 1.00 0.00 C ATOM 346 O CYS A 683 -7.545 8.445 2.819 1.00 0.00 O ATOM 347 CB CYS A 683 -5.651 7.539 5.066 1.00 0.00 C ATOM 348 SG CYS A 683 -4.259 8.643 4.740 1.00 0.00 S ATOM 0 H CYS A 683 -4.174 6.188 3.435 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.037 6.209 4.093 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.476 8.122 5.476 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.359 6.819 5.831 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.339 8.459 5.640 1.00 0.00 H new ATOM 353 N GLY A 684 -5.687 7.861 1.696 1.00 0.00 N ATOM 354 CA GLY A 684 -5.965 8.782 0.609 1.00 0.00 C ATOM 355 C GLY A 684 -5.205 8.448 -0.660 1.00 0.00 C ATOM 356 O GLY A 684 -4.418 7.501 -0.692 1.00 0.00 O ATOM 0 H GLY A 684 -4.830 7.317 1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.034 8.774 0.398 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.709 9.794 0.923 1.00 0.00 H new ATOM 360 N SER A 685 -5.447 9.228 -1.710 1.00 0.00 N ATOM 361 CA SER A 685 -4.786 9.018 -2.994 1.00 0.00 C ATOM 362 C SER A 685 -3.296 9.329 -2.906 1.00 0.00 C ATOM 363 O SER A 685 -2.470 8.621 -3.484 1.00 0.00 O ATOM 364 CB SER A 685 -5.437 9.887 -4.072 1.00 0.00 C ATOM 365 OG SER A 685 -6.848 9.762 -4.046 1.00 0.00 O ATOM 0 H SER A 685 -6.098 10.013 -1.696 1.00 0.00 H new ATOM 0 HA SER A 685 -4.899 7.967 -3.261 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.159 10.930 -3.920 1.00 0.00 H new ATOM 0 HB3 SER A 685 -5.061 9.597 -5.053 1.00 0.00 H new ATOM 0 HG SER A 685 -7.239 10.329 -4.743 1.00 0.00 H new ATOM 371 N PHE A 686 -2.954 10.391 -2.182 1.00 0.00 N ATOM 372 CA PHE A 686 -1.559 10.788 -2.028 1.00 0.00 C ATOM 373 C PHE A 686 -0.756 9.680 -1.355 1.00 0.00 C ATOM 374 O PHE A 686 0.336 9.331 -1.803 1.00 0.00 O ATOM 375 CB PHE A 686 -1.456 12.082 -1.217 1.00 0.00 C ATOM 376 CG PHE A 686 -1.920 11.946 0.206 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.268 12.002 0.520 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.005 11.763 1.231 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.696 11.878 1.828 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.427 11.638 2.541 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.773 11.696 2.839 1.00 0.00 C ATOM 0 H PHE A 686 -3.621 10.990 -1.695 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.143 10.964 -3.020 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.420 12.420 -1.220 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.045 12.856 -1.709 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.993 12.144 -0.267 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.050 11.718 1.003 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.750 11.923 2.059 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.704 11.495 3.331 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.105 11.599 3.862 1.00 0.00 H new ATOM 391 N CYS A 687 -1.306 9.129 -0.279 1.00 0.00 N ATOM 392 CA CYS A 687 -0.644 8.057 0.454 1.00 0.00 C ATOM 393 C CYS A 687 -0.413 6.850 -0.446 1.00 0.00 C ATOM 394 O CYS A 687 0.633 6.205 -0.380 1.00 0.00 O ATOM 395 CB CYS A 687 -1.475 7.649 1.670 1.00 0.00 C ATOM 396 SG CYS A 687 -1.076 8.571 3.170 1.00 0.00 S ATOM 0 H CYS A 687 -2.209 9.407 0.105 1.00 0.00 H new ATOM 0 HA CYS A 687 0.323 8.427 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.531 7.788 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.328 6.586 1.859 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.467 9.804 3.039 1.00 0.00 H new ATOM 401 N GLN A 688 -1.392 6.556 -1.294 1.00 0.00 N ATOM 402 CA GLN A 688 -1.289 5.434 -2.216 1.00 0.00 C ATOM 403 C GLN A 688 -0.244 5.722 -3.287 1.00 0.00 C ATOM 404 O GLN A 688 0.459 4.820 -3.739 1.00 0.00 O ATOM 405 CB GLN A 688 -2.644 5.153 -2.867 1.00 0.00 C ATOM 406 CG GLN A 688 -2.837 3.697 -3.264 1.00 0.00 C ATOM 407 CD GLN A 688 -2.975 3.512 -4.763 1.00 0.00 C ATOM 408 OE1 GLN A 688 -3.263 4.461 -5.494 1.00 0.00 O ATOM 409 NE2 GLN A 688 -2.772 2.285 -5.229 1.00 0.00 N ATOM 0 H GLN A 688 -2.265 7.079 -1.361 1.00 0.00 H new ATOM 0 HA GLN A 688 -0.981 4.553 -1.653 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.437 5.441 -2.176 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.750 5.780 -3.753 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.990 3.112 -2.906 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -3.726 3.305 -2.770 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -2.535 1.528 -4.587 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -2.853 2.099 -6.229 1.00 0.00 H new ATOM 418 N HIS A 689 -0.145 6.987 -3.685 1.00 0.00 N ATOM 419 CA HIS A 689 0.817 7.400 -4.700 1.00 0.00 C ATOM 420 C HIS A 689 2.239 7.365 -4.148 1.00 0.00 C ATOM 421 O HIS A 689 3.175 6.965 -4.841 1.00 0.00 O ATOM 422 CB HIS A 689 0.487 8.806 -5.205 1.00 0.00 C ATOM 423 CG HIS A 689 -0.649 8.841 -6.179 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.523 7.789 -6.356 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.054 9.812 -7.033 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.415 8.110 -7.276 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.154 9.331 -7.702 1.00 0.00 N ATOM 0 H HIS A 689 -0.721 7.745 -3.319 1.00 0.00 H new ATOM 0 HA HIS A 689 0.752 6.699 -5.532 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.244 9.441 -4.353 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.373 9.231 -5.677 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -0.598 10.782 -7.164 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.221 7.480 -7.621 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -2.683 9.836 -8.413 1.00 0.00 H new ATOM 436 N LYS A 690 2.393 7.782 -2.896 1.00 0.00 N ATOM 437 CA LYS A 690 3.701 7.794 -2.251 1.00 0.00 C ATOM 438 C LYS A 690 4.240 6.375 -2.106 1.00 0.00 C ATOM 439 O LYS A 690 5.418 6.117 -2.353 1.00 0.00 O ATOM 440 CB LYS A 690 3.611 8.465 -0.877 1.00 0.00 C ATOM 441 CG LYS A 690 4.207 9.863 -0.843 1.00 0.00 C ATOM 442 CD LYS A 690 5.565 9.878 -0.156 1.00 0.00 C ATOM 443 CE LYS A 690 5.629 10.937 0.934 1.00 0.00 C ATOM 444 NZ LYS A 690 4.482 10.834 1.876 1.00 0.00 N ATOM 0 H LYS A 690 1.629 8.116 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 690 4.387 8.364 -2.877 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.565 8.517 -0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.123 7.843 -0.144 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.310 10.240 -1.861 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.527 10.536 -0.321 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.766 8.898 0.276 1.00 0.00 H new ATOM 0 HD3 LYS A 690 6.345 10.067 -0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 690 6.563 10.833 1.486 1.00 0.00 H new ATOM 0 HE3 LYS A 690 5.637 11.927 0.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.804 11.051 2.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.742 11.510 1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.096 9.869 1.849 1.00 0.00 H new ATOM 458 N ASP A 691 3.365 5.458 -1.706 1.00 0.00 N ATOM 459 CA ASP A 691 3.744 4.062 -1.529 1.00 0.00 C ATOM 460 C ASP A 691 3.610 3.287 -2.838 1.00 0.00 C ATOM 461 O ASP A 691 4.166 2.199 -2.984 1.00 0.00 O ATOM 462 CB ASP A 691 2.879 3.412 -0.448 1.00 0.00 C ATOM 463 CG ASP A 691 3.046 4.079 0.904 1.00 0.00 C ATOM 464 OD1 ASP A 691 2.465 5.166 1.106 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.758 3.513 1.760 1.00 0.00 O ATOM 0 H ASP A 691 2.387 5.658 -1.498 1.00 0.00 H new ATOM 0 HA ASP A 691 4.788 4.033 -1.218 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.832 3.460 -0.747 1.00 0.00 H new ATOM 0 HB3 ASP A 691 3.139 2.357 -0.364 1.00 0.00 H new ATOM 470 N TRP A 692 2.858 3.848 -3.783 1.00 0.00 N ATOM 471 CA TRP A 692 2.633 3.211 -5.077 1.00 0.00 C ATOM 472 C TRP A 692 3.949 2.824 -5.752 1.00 0.00 C ATOM 473 O TRP A 692 4.078 1.715 -6.271 1.00 0.00 O ATOM 474 CB TRP A 692 1.815 4.152 -5.974 1.00 0.00 C ATOM 475 CG TRP A 692 2.093 4.023 -7.443 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.373 5.040 -8.306 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.115 2.818 -8.221 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.570 4.549 -9.572 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.418 3.186 -9.547 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.912 1.468 -7.925 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.520 2.251 -10.574 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.014 0.541 -8.947 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.316 0.936 -10.256 1.00 0.00 C ATOM 0 H TRP A 692 2.392 4.749 -3.674 1.00 0.00 H new ATOM 0 HA TRP A 692 2.074 2.289 -4.916 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.755 3.965 -5.802 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.010 5.181 -5.671 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.431 6.083 -8.033 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.793 5.106 -10.397 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.680 1.154 -6.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.752 2.553 -11.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.858 -0.506 -8.731 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.389 0.187 -11.031 1.00 0.00 H new ATOM 494 N GLU A 693 4.923 3.729 -5.752 1.00 0.00 N ATOM 495 CA GLU A 693 6.208 3.441 -6.381 1.00 0.00 C ATOM 496 C GLU A 693 6.822 2.176 -5.789 1.00 0.00 C ATOM 497 O GLU A 693 7.252 1.283 -6.516 1.00 0.00 O ATOM 498 CB GLU A 693 7.166 4.621 -6.202 1.00 0.00 C ATOM 499 CG GLU A 693 8.349 4.594 -7.155 1.00 0.00 C ATOM 500 CD GLU A 693 8.635 5.951 -7.768 1.00 0.00 C ATOM 501 OE1 GLU A 693 7.717 6.529 -8.387 1.00 0.00 O ATOM 502 OE2 GLU A 693 9.778 6.436 -7.629 1.00 0.00 O ATOM 0 H GLU A 693 4.850 4.655 -5.330 1.00 0.00 H new ATOM 0 HA GLU A 693 6.040 3.283 -7.446 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.615 5.550 -6.346 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.536 4.625 -5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 693 9.233 4.247 -6.621 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.154 3.874 -7.950 1.00 0.00 H new ATOM 509 N LYS A 694 6.827 2.093 -4.462 1.00 0.00 N ATOM 510 CA LYS A 694 7.347 0.924 -3.764 1.00 0.00 C ATOM 511 C LYS A 694 6.408 -0.266 -3.942 1.00 0.00 C ATOM 512 O LYS A 694 6.845 -1.414 -4.027 1.00 0.00 O ATOM 513 CB LYS A 694 7.528 1.230 -2.276 1.00 0.00 C ATOM 514 CG LYS A 694 8.691 2.163 -1.985 1.00 0.00 C ATOM 515 CD LYS A 694 8.960 2.268 -0.493 1.00 0.00 C ATOM 516 CE LYS A 694 10.450 2.359 -0.201 1.00 0.00 C ATOM 517 NZ LYS A 694 10.790 1.788 1.131 1.00 0.00 N ATOM 0 H LYS A 694 6.475 2.826 -3.847 1.00 0.00 H new ATOM 0 HA LYS A 694 8.317 0.671 -4.192 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.611 1.675 -1.891 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.679 0.295 -1.737 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.585 1.801 -2.493 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.475 3.153 -2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 694 8.455 3.147 -0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 694 8.541 1.400 0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 694 11.005 1.829 -0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.765 3.402 -0.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 11.814 1.869 1.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 10.280 2.310 1.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.513 0.786 1.160 1.00 0.00 H new ATOM 531 N HIS A 695 5.112 0.024 -3.967 1.00 0.00 N ATOM 532 CA HIS A 695 4.083 -1.003 -4.099 1.00 0.00 C ATOM 533 C HIS A 695 4.235 -1.815 -5.384 1.00 0.00 C ATOM 534 O HIS A 695 3.881 -2.993 -5.422 1.00 0.00 O ATOM 535 CB HIS A 695 2.699 -0.355 -4.057 1.00 0.00 C ATOM 536 CG HIS A 695 1.589 -1.327 -3.813 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.710 -2.451 -3.025 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.313 -1.328 -4.272 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.530 -3.085 -3.030 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.353 -2.444 -3.773 1.00 0.00 N ATOM 0 H HIS A 695 4.745 0.973 -3.897 1.00 0.00 H new ATOM 0 HA HIS A 695 4.200 -1.692 -3.263 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.686 0.403 -3.274 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.519 0.159 -5.001 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.549 -2.748 -2.526 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.118 -0.581 -4.922 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.327 -4.001 -2.496 1.00 0.00 H new ATOM 548 N HIS A 696 4.747 -1.185 -6.435 1.00 0.00 N ATOM 549 CA HIS A 696 4.925 -1.862 -7.716 1.00 0.00 C ATOM 550 C HIS A 696 5.917 -3.025 -7.612 1.00 0.00 C ATOM 551 O HIS A 696 6.022 -3.838 -8.529 1.00 0.00 O ATOM 552 CB HIS A 696 5.379 -0.862 -8.789 1.00 0.00 C ATOM 553 CG HIS A 696 6.867 -0.713 -8.908 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.725 -0.820 -7.834 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.649 -0.466 -9.987 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.968 -0.646 -8.246 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.949 -0.431 -9.548 1.00 0.00 N ATOM 0 H HIS A 696 5.046 -0.210 -6.427 1.00 0.00 H new ATOM 0 HA HIS A 696 3.961 -2.280 -8.005 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.979 -1.176 -9.753 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.945 0.113 -8.566 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.312 -0.323 -11.003 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.850 -0.675 -7.623 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.768 -0.266 -10.133 1.00 0.00 H new ATOM 566 N HIS A 697 6.635 -3.107 -6.494 1.00 0.00 N ATOM 567 CA HIS A 697 7.601 -4.179 -6.287 1.00 0.00 C ATOM 568 C HIS A 697 6.897 -5.499 -5.980 1.00 0.00 C ATOM 569 O HIS A 697 7.423 -6.573 -6.270 1.00 0.00 O ATOM 570 CB HIS A 697 8.557 -3.824 -5.147 1.00 0.00 C ATOM 571 CG HIS A 697 9.735 -3.011 -5.587 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.487 -3.316 -6.703 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.291 -1.897 -5.054 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.455 -2.427 -6.836 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.358 -1.555 -5.849 1.00 0.00 N ATOM 0 H HIS A 697 6.565 -2.445 -5.721 1.00 0.00 H new ATOM 0 HA HIS A 697 8.172 -4.297 -7.208 1.00 0.00 H new ATOM 0 HB2 HIS A 697 8.010 -3.272 -4.383 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.913 -4.743 -4.682 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.958 -1.375 -4.169 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.199 -2.415 -7.619 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.975 -0.757 -5.701 1.00 0.00 H new ATOM 584 N ILE A 698 5.712 -5.415 -5.380 1.00 0.00 N ATOM 585 CA ILE A 698 4.952 -6.608 -5.024 1.00 0.00 C ATOM 586 C ILE A 698 3.561 -6.614 -5.659 1.00 0.00 C ATOM 587 O ILE A 698 2.792 -7.557 -5.464 1.00 0.00 O ATOM 588 CB ILE A 698 4.798 -6.737 -3.496 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.069 -5.517 -2.926 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.159 -6.904 -2.838 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.833 -5.871 -2.127 1.00 0.00 C ATOM 0 H ILE A 698 5.259 -4.535 -5.131 1.00 0.00 H new ATOM 0 HA ILE A 698 5.519 -7.455 -5.409 1.00 0.00 H new ATOM 0 HB ILE A 698 4.201 -7.624 -3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.755 -4.958 -2.290 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.785 -4.857 -3.746 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.033 -6.994 -1.759 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.641 -7.802 -3.223 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.779 -6.036 -3.060 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.367 -4.959 -1.754 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.128 -6.404 -2.765 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.113 -6.506 -1.286 1.00 0.00 H new ATOM 603 N CYS A 699 3.234 -5.568 -6.412 1.00 0.00 N ATOM 604 CA CYS A 699 1.928 -5.475 -7.057 1.00 0.00 C ATOM 605 C CYS A 699 2.029 -5.802 -8.543 1.00 0.00 C ATOM 606 O CYS A 699 3.113 -5.772 -9.123 1.00 0.00 O ATOM 607 CB CYS A 699 1.337 -4.077 -6.869 1.00 0.00 C ATOM 608 SG CYS A 699 -0.463 -4.008 -7.027 1.00 0.00 S ATOM 0 H CYS A 699 3.852 -4.776 -6.590 1.00 0.00 H new ATOM 0 HA CYS A 699 1.269 -6.205 -6.587 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.619 -3.705 -5.884 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.781 -3.405 -7.603 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.011 -4.308 -5.887 1.00 0.00 H new