USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 696 HIS :FLIP no HD1:sc= -4.68! C(o=-6.4!,f=-4.7!) USER MOD Set 1.2: A 697 HIS :FLIP no HD1:sc= -0.0124 F(o=-5.6,f=-4.7) USER MOD Set 2.1: A 663 CYS SG : rot 151:sc=-0.00542 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.0586 X(o=4.8,f=4.5) USER MOD Set 2.3: A 666 CYS SG : rot 68:sc= 1.78 USER MOD Set 2.4: A 683 CYS SG : rot -136:sc= 1.15 USER MOD Set 2.5: A 687 CYS SG : rot 68:sc= 1.81 USER MOD Set 3.1: A 674 CYS SG : rot 159:sc= 1.55 USER MOD Set 3.2: A 677 CYS SG : rot -69:sc= 1.06 USER MOD Set 3.3: A 679 THR OG1 : rot 79:sc= 0.157 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -3.06! C(o=-0.28!,f=-4!) USER MOD Set 3.5: A 699 CYS SG : rot 83:sc= 0.011 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 74:sc= 1.22 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= -1.32 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 689 HIS : no HD1:sc= -0.0753 X(o=-0.075,f=-0.041) 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 ----------------------------------------------------------------- ATOM 50 N SER A 662 -5.141 0.255 9.520 1.00 0.00 N ATOM 51 CA SER A 662 -4.024 1.179 9.683 1.00 0.00 C ATOM 52 C SER A 662 -3.379 1.488 8.336 1.00 0.00 C ATOM 53 O SER A 662 -3.169 0.590 7.520 1.00 0.00 O ATOM 54 CB SER A 662 -2.984 0.592 10.638 1.00 0.00 C ATOM 55 OG SER A 662 -3.226 1.006 11.972 1.00 0.00 O ATOM 0 HA SER A 662 -4.408 2.107 10.105 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.007 -0.496 10.582 1.00 0.00 H new ATOM 0 HB3 SER A 662 -1.986 0.906 10.332 1.00 0.00 H new ATOM 0 HG SER A 662 -2.549 0.616 12.563 1.00 0.00 H new ATOM 61 N CYS A 663 -3.068 2.759 8.102 1.00 0.00 N ATOM 62 CA CYS A 663 -2.450 3.179 6.850 1.00 0.00 C ATOM 63 C CYS A 663 -1.003 2.701 6.769 1.00 0.00 C ATOM 64 O CYS A 663 -0.216 2.907 7.694 1.00 0.00 O ATOM 65 CB CYS A 663 -2.503 4.702 6.725 1.00 0.00 C ATOM 66 SG CYS A 663 -2.043 5.335 5.095 1.00 0.00 S ATOM 0 H CYS A 663 -3.234 3.517 8.764 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.007 2.730 6.027 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.513 5.039 6.960 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.839 5.139 7.471 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.662 6.457 4.875 1.00 0.00 H new ATOM 71 N TRP A 664 -0.664 2.055 5.657 1.00 0.00 N ATOM 72 CA TRP A 664 0.684 1.535 5.448 1.00 0.00 C ATOM 73 C TRP A 664 1.746 2.623 5.615 1.00 0.00 C ATOM 74 O TRP A 664 2.922 2.320 5.824 1.00 0.00 O ATOM 75 CB TRP A 664 0.798 0.907 4.057 1.00 0.00 C ATOM 76 CG TRP A 664 0.017 -0.365 3.916 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.147 -0.682 4.552 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.344 -1.491 3.093 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.565 -1.935 4.178 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.667 -2.454 3.281 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.394 -1.779 2.214 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.657 -3.682 2.623 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.400 -2.997 1.562 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.382 -3.935 1.769 1.00 0.00 C ATOM 0 H TRP A 664 -1.306 1.879 4.885 1.00 0.00 H new ATOM 0 HA TRP A 664 0.863 0.774 6.208 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.450 1.623 3.313 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.847 0.707 3.841 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.665 -0.040 5.249 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.407 -2.404 4.513 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.185 -1.063 2.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.441 -4.408 2.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.205 -3.230 0.880 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.417 -4.878 1.244 1.00 0.00 H new ATOM 95 N ASN A 665 1.338 3.887 5.520 1.00 0.00 N ATOM 96 CA ASN A 665 2.267 5.005 5.657 1.00 0.00 C ATOM 97 C ASN A 665 1.987 5.799 6.934 1.00 0.00 C ATOM 98 O ASN A 665 2.850 5.921 7.803 1.00 0.00 O ATOM 99 CB ASN A 665 2.166 5.917 4.428 1.00 0.00 C ATOM 100 CG ASN A 665 2.796 7.280 4.646 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.013 7.438 4.548 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.966 8.273 4.945 1.00 0.00 N ATOM 0 H ASN A 665 0.371 4.162 5.349 1.00 0.00 H new ATOM 0 HA ASN A 665 3.279 4.607 5.726 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.650 5.431 3.581 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.116 6.046 4.164 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.331 9.212 5.104 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.964 8.096 5.016 1.00 0.00 H new ATOM 109 N CYS A 666 0.788 6.367 7.018 1.00 0.00 N ATOM 110 CA CYS A 666 0.405 7.190 8.163 1.00 0.00 C ATOM 111 C CYS A 666 0.631 6.490 9.498 1.00 0.00 C ATOM 112 O CYS A 666 1.118 7.107 10.446 1.00 0.00 O ATOM 113 CB CYS A 666 -1.056 7.624 8.051 1.00 0.00 C ATOM 114 SG CYS A 666 -1.347 8.892 6.799 1.00 0.00 S ATOM 0 H CYS A 666 0.063 6.273 6.307 1.00 0.00 H new ATOM 0 HA CYS A 666 1.053 8.066 8.141 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.667 6.752 7.820 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.389 7.999 9.019 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.158 8.386 5.617 1.00 0.00 H new ATOM 119 N GLY A 667 0.272 5.213 9.586 1.00 0.00 N ATOM 120 CA GLY A 667 0.449 4.490 10.832 1.00 0.00 C ATOM 121 C GLY A 667 -0.685 4.733 11.812 1.00 0.00 C ATOM 122 O GLY A 667 -0.693 4.175 12.910 1.00 0.00 O ATOM 0 H GLY A 667 -0.135 4.670 8.824 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.521 3.423 10.622 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.392 4.789 11.291 1.00 0.00 H new ATOM 126 N ARG A 668 -1.644 5.570 11.419 1.00 0.00 N ATOM 127 CA ARG A 668 -2.783 5.883 12.275 1.00 0.00 C ATOM 128 C ARG A 668 -4.022 5.103 11.851 1.00 0.00 C ATOM 129 O ARG A 668 -4.491 4.222 12.571 1.00 0.00 O ATOM 130 CB ARG A 668 -3.075 7.385 12.243 1.00 0.00 C ATOM 131 CG ARG A 668 -3.699 7.911 13.524 1.00 0.00 C ATOM 132 CD ARG A 668 -5.215 7.797 13.494 1.00 0.00 C ATOM 133 NE ARG A 668 -5.866 9.062 13.833 1.00 0.00 N ATOM 134 CZ ARG A 668 -5.934 10.104 13.009 1.00 0.00 C ATOM 135 NH1 ARG A 668 -5.396 10.039 11.798 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.544 11.216 13.398 1.00 0.00 N ATOM 0 H ARG A 668 -1.653 6.042 10.515 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.527 5.590 13.293 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.146 7.923 12.054 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.743 7.599 11.409 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.308 7.354 14.376 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.414 8.953 13.667 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.535 7.479 12.502 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.535 7.026 14.195 1.00 0.00 H new ATOM 0 HE ARG A 668 -6.293 9.150 14.755 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -4.927 9.186 11.494 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -5.452 10.842 11.171 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.960 11.271 14.328 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -6.597 12.016 12.767 1.00 0.00 H new ATOM 150 N LYS A 669 -4.547 5.434 10.679 1.00 0.00 N ATOM 151 CA LYS A 669 -5.736 4.766 10.158 1.00 0.00 C ATOM 152 C LYS A 669 -5.781 4.826 8.634 1.00 0.00 C ATOM 153 O LYS A 669 -5.384 5.822 8.028 1.00 0.00 O ATOM 154 CB LYS A 669 -6.999 5.402 10.743 1.00 0.00 C ATOM 155 CG LYS A 669 -8.285 4.721 10.298 1.00 0.00 C ATOM 156 CD LYS A 669 -8.964 3.994 11.449 1.00 0.00 C ATOM 157 CE LYS A 669 -10.238 4.702 11.884 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.345 4.502 10.909 1.00 0.00 N ATOM 0 H LYS A 669 -4.170 6.160 10.070 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.690 3.719 10.456 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.940 5.373 11.831 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.035 6.452 10.453 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -8.966 5.465 9.885 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.064 4.012 9.500 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.199 2.973 11.147 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -8.278 3.927 12.293 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.544 4.330 12.862 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.041 5.768 11.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -12.195 5.000 11.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -11.063 4.879 9.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -11.551 3.486 10.821 1.00 0.00 H new ATOM 172 N ALA A 670 -6.273 3.752 8.023 1.00 0.00 N ATOM 173 CA ALA A 670 -6.377 3.673 6.570 1.00 0.00 C ATOM 174 C ALA A 670 -7.807 3.964 6.109 1.00 0.00 C ATOM 175 O ALA A 670 -8.550 4.674 6.788 1.00 0.00 O ATOM 176 CB ALA A 670 -5.919 2.302 6.090 1.00 0.00 C ATOM 0 H ALA A 670 -6.607 2.922 8.514 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.727 4.431 6.132 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.000 2.251 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.882 2.141 6.385 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.547 1.531 6.537 1.00 0.00 H new ATOM 182 N SER A 671 -8.191 3.413 4.957 1.00 0.00 N ATOM 183 CA SER A 671 -9.534 3.618 4.419 1.00 0.00 C ATOM 184 C SER A 671 -9.657 3.010 3.026 1.00 0.00 C ATOM 185 O SER A 671 -10.500 2.145 2.787 1.00 0.00 O ATOM 186 CB SER A 671 -9.868 5.111 4.365 1.00 0.00 C ATOM 187 OG SER A 671 -10.532 5.529 5.546 1.00 0.00 O ATOM 0 H SER A 671 -7.592 2.823 4.380 1.00 0.00 H new ATOM 0 HA SER A 671 -10.242 3.120 5.082 1.00 0.00 H new ATOM 0 HB2 SER A 671 -8.952 5.687 4.236 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.497 5.315 3.499 1.00 0.00 H new ATOM 0 HG SER A 671 -9.888 5.578 6.283 1.00 0.00 H new ATOM 193 N GLU A 672 -8.812 3.472 2.110 1.00 0.00 N ATOM 194 CA GLU A 672 -8.829 2.974 0.739 1.00 0.00 C ATOM 195 C GLU A 672 -7.955 1.731 0.597 1.00 0.00 C ATOM 196 O GLU A 672 -7.021 1.522 1.372 1.00 0.00 O ATOM 197 CB GLU A 672 -8.351 4.060 -0.225 1.00 0.00 C ATOM 198 CG GLU A 672 -9.116 5.367 -0.097 1.00 0.00 C ATOM 199 CD GLU A 672 -9.424 5.997 -1.441 1.00 0.00 C ATOM 200 OE1 GLU A 672 -8.702 5.698 -2.416 1.00 0.00 O ATOM 201 OE2 GLU A 672 -10.387 6.788 -1.520 1.00 0.00 O ATOM 0 H GLU A 672 -8.109 4.188 2.291 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.855 2.703 0.492 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.292 4.250 -0.049 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.444 3.693 -1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.049 5.187 0.438 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.534 6.067 0.503 1.00 0.00 H new ATOM 208 N THR A 673 -8.274 0.907 -0.395 1.00 0.00 N ATOM 209 CA THR A 673 -7.529 -0.323 -0.646 1.00 0.00 C ATOM 210 C THR A 673 -7.166 -0.450 -2.121 1.00 0.00 C ATOM 211 O THR A 673 -7.967 -0.125 -2.997 1.00 0.00 O ATOM 212 CB THR A 673 -8.346 -1.537 -0.202 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.737 -1.411 1.154 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.599 -2.845 -0.345 1.00 0.00 C ATOM 0 H THR A 673 -9.046 1.069 -1.041 1.00 0.00 H new ATOM 0 HA THR A 673 -6.606 -0.283 -0.068 1.00 0.00 H new ATOM 0 HB THR A 673 -9.213 -1.558 -0.862 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.260 -2.197 1.418 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.235 -3.665 -0.013 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.327 -2.996 -1.390 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.696 -2.817 0.264 1.00 0.00 H new ATOM 222 N CYS A 674 -5.953 -0.927 -2.391 1.00 0.00 N ATOM 223 CA CYS A 674 -5.482 -1.100 -3.762 1.00 0.00 C ATOM 224 C CYS A 674 -6.514 -1.840 -4.609 1.00 0.00 C ATOM 225 O CYS A 674 -6.881 -2.974 -4.306 1.00 0.00 O ATOM 226 CB CYS A 674 -4.156 -1.860 -3.776 1.00 0.00 C ATOM 227 SG CYS A 674 -3.342 -1.897 -5.391 1.00 0.00 S ATOM 0 H CYS A 674 -5.278 -1.201 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.332 -0.110 -4.192 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.481 -1.405 -3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.333 -2.884 -3.447 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.074 -2.137 -5.233 1.00 0.00 H new ATOM 232 N SER A 675 -6.971 -1.194 -5.675 1.00 0.00 N ATOM 233 CA SER A 675 -7.954 -1.798 -6.565 1.00 0.00 C ATOM 234 C SER A 675 -7.297 -2.812 -7.501 1.00 0.00 C ATOM 235 O SER A 675 -7.980 -3.619 -8.134 1.00 0.00 O ATOM 236 CB SER A 675 -8.663 -0.718 -7.384 1.00 0.00 C ATOM 237 OG SER A 675 -10.036 -1.025 -7.555 1.00 0.00 O ATOM 0 H SER A 675 -6.677 -0.255 -5.943 1.00 0.00 H new ATOM 0 HA SER A 675 -8.687 -2.321 -5.951 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.562 0.246 -6.885 1.00 0.00 H new ATOM 0 HB3 SER A 675 -8.184 -0.624 -8.359 1.00 0.00 H new ATOM 0 HG SER A 675 -10.466 -0.318 -8.080 1.00 0.00 H new ATOM 243 N GLY A 676 -5.970 -2.759 -7.595 1.00 0.00 N ATOM 244 CA GLY A 676 -5.249 -3.671 -8.466 1.00 0.00 C ATOM 245 C GLY A 676 -4.936 -5.003 -7.809 1.00 0.00 C ATOM 246 O GLY A 676 -4.865 -6.026 -8.488 1.00 0.00 O ATOM 0 H GLY A 676 -5.382 -2.101 -7.084 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.839 -3.847 -9.366 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.318 -3.201 -8.782 1.00 0.00 H new ATOM 250 N CYS A 677 -4.741 -5.001 -6.493 1.00 0.00 N ATOM 251 CA CYS A 677 -4.430 -6.236 -5.777 1.00 0.00 C ATOM 252 C CYS A 677 -5.377 -6.471 -4.599 1.00 0.00 C ATOM 253 O CYS A 677 -5.352 -7.537 -3.984 1.00 0.00 O ATOM 254 CB CYS A 677 -2.978 -6.221 -5.291 1.00 0.00 C ATOM 255 SG CYS A 677 -2.631 -4.976 -4.028 1.00 0.00 S ATOM 0 H CYS A 677 -4.792 -4.169 -5.906 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.566 -7.059 -6.478 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.730 -7.205 -4.893 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.323 -6.048 -6.145 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.701 -3.790 -4.557 1.00 0.00 H new ATOM 260 N ASN A 678 -6.216 -5.484 -4.286 1.00 0.00 N ATOM 261 CA ASN A 678 -7.165 -5.607 -3.183 1.00 0.00 C ATOM 262 C ASN A 678 -6.456 -5.943 -1.872 1.00 0.00 C ATOM 263 O ASN A 678 -7.044 -6.551 -0.978 1.00 0.00 O ATOM 264 CB ASN A 678 -8.206 -6.682 -3.500 1.00 0.00 C ATOM 265 CG ASN A 678 -8.926 -6.422 -4.808 1.00 0.00 C ATOM 266 OD1 ASN A 678 -8.528 -6.926 -5.859 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.991 -5.631 -4.751 1.00 0.00 N ATOM 0 H ASN A 678 -6.257 -4.593 -4.780 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.662 -4.645 -3.063 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.717 -7.655 -3.545 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.934 -6.728 -2.690 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.515 -5.419 -5.600 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.285 -5.235 -3.858 1.00 0.00 H new ATOM 274 N THR A 679 -5.190 -5.552 -1.768 1.00 0.00 N ATOM 275 CA THR A 679 -4.405 -5.824 -0.567 1.00 0.00 C ATOM 276 C THR A 679 -3.935 -4.531 0.095 1.00 0.00 C ATOM 277 O THR A 679 -4.318 -4.227 1.225 1.00 0.00 O ATOM 278 CB THR A 679 -3.198 -6.698 -0.911 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.540 -7.659 -1.895 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.637 -7.441 0.282 1.00 0.00 C ATOM 0 H THR A 679 -4.686 -5.047 -2.497 1.00 0.00 H new ATOM 0 HA THR A 679 -5.047 -6.354 0.137 1.00 0.00 H new ATOM 0 HB THR A 679 -2.437 -6.009 -1.279 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.555 -7.233 -2.777 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.783 -8.042 -0.032 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.318 -6.725 1.039 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.405 -8.092 0.699 1.00 0.00 H new ATOM 288 N ALA A 680 -3.100 -3.776 -0.614 1.00 0.00 N ATOM 289 CA ALA A 680 -2.571 -2.517 -0.096 1.00 0.00 C ATOM 290 C ALA A 680 -3.679 -1.635 0.473 1.00 0.00 C ATOM 291 O ALA A 680 -4.747 -1.500 -0.124 1.00 0.00 O ATOM 292 CB ALA A 680 -1.812 -1.776 -1.187 1.00 0.00 C ATOM 0 H ALA A 680 -2.774 -4.015 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.885 -2.753 0.717 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.423 -0.839 -0.788 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -0.984 -2.393 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.484 -1.564 -2.018 1.00 0.00 H new ATOM 298 N ARG A 681 -3.416 -1.038 1.632 1.00 0.00 N ATOM 299 CA ARG A 681 -4.390 -0.169 2.284 1.00 0.00 C ATOM 300 C ARG A 681 -3.801 1.215 2.537 1.00 0.00 C ATOM 301 O ARG A 681 -2.622 1.346 2.869 1.00 0.00 O ATOM 302 CB ARG A 681 -4.853 -0.788 3.605 1.00 0.00 C ATOM 303 CG ARG A 681 -5.851 -1.923 3.428 1.00 0.00 C ATOM 304 CD ARG A 681 -7.219 -1.557 3.983 1.00 0.00 C ATOM 305 NE ARG A 681 -8.181 -2.645 3.823 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.366 -2.682 4.429 1.00 0.00 C ATOM 307 NH1 ARG A 681 -9.741 -1.693 5.231 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.179 -3.711 4.231 1.00 0.00 N ATOM 0 H ARG A 681 -2.537 -1.140 2.139 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.248 -0.063 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -3.984 -1.161 4.147 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.304 -0.011 4.222 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -5.941 -2.168 2.370 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.480 -2.816 3.931 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.127 -1.306 5.040 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.590 -0.667 3.476 1.00 0.00 H new ATOM 0 HE ARG A 681 -7.930 -3.422 3.211 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -9.120 -0.899 5.386 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -10.650 -1.727 5.692 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -9.896 -4.473 3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.087 -3.740 4.695 1.00 0.00 H new ATOM 322 N TYR A 682 -4.625 2.244 2.381 1.00 0.00 N ATOM 323 CA TYR A 682 -4.185 3.617 2.595 1.00 0.00 C ATOM 324 C TYR A 682 -5.338 4.484 3.092 1.00 0.00 C ATOM 325 O TYR A 682 -6.492 4.057 3.102 1.00 0.00 O ATOM 326 CB TYR A 682 -3.612 4.199 1.302 1.00 0.00 C ATOM 327 CG TYR A 682 -2.386 3.470 0.801 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.136 3.712 1.355 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.478 2.540 -0.227 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.013 3.048 0.901 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.360 1.870 -0.686 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.129 2.128 -0.119 1.00 0.00 C ATOM 333 OH TYR A 682 0.986 1.463 -0.574 1.00 0.00 O ATOM 0 H TYR A 682 -5.603 2.153 2.107 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.405 3.609 3.356 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.381 4.173 0.530 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.360 5.247 1.465 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.040 4.432 2.155 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.440 2.337 -0.675 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.952 3.249 1.343 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.449 1.148 -1.484 1.00 0.00 H new ATOM 0 HH TYR A 682 0.730 0.850 -1.294 1.00 0.00 H new ATOM 343 N CYS A 683 -5.011 5.705 3.504 1.00 0.00 N ATOM 344 CA CYS A 683 -6.015 6.638 4.005 1.00 0.00 C ATOM 345 C CYS A 683 -6.462 7.613 2.914 1.00 0.00 C ATOM 346 O CYS A 683 -7.492 8.274 3.049 1.00 0.00 O ATOM 347 CB CYS A 683 -5.468 7.412 5.206 1.00 0.00 C ATOM 348 SG CYS A 683 -4.223 8.652 4.784 1.00 0.00 S ATOM 0 H CYS A 683 -4.059 6.071 3.501 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.883 6.058 4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.297 7.904 5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.035 6.705 5.913 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.243 8.591 5.636 1.00 0.00 H new ATOM 353 N GLY A 684 -5.683 7.706 1.839 1.00 0.00 N ATOM 354 CA GLY A 684 -6.025 8.612 0.757 1.00 0.00 C ATOM 355 C GLY A 684 -5.262 8.319 -0.520 1.00 0.00 C ATOM 356 O GLY A 684 -4.460 7.386 -0.575 1.00 0.00 O ATOM 0 H GLY A 684 -4.825 7.173 1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.095 8.546 0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.821 9.636 1.069 1.00 0.00 H new ATOM 360 N SER A 685 -5.517 9.120 -1.551 1.00 0.00 N ATOM 361 CA SER A 685 -4.856 8.948 -2.841 1.00 0.00 C ATOM 362 C SER A 685 -3.369 9.278 -2.755 1.00 0.00 C ATOM 363 O SER A 685 -2.537 8.591 -3.346 1.00 0.00 O ATOM 364 CB SER A 685 -5.524 9.829 -3.897 1.00 0.00 C ATOM 365 OG SER A 685 -6.739 9.255 -4.348 1.00 0.00 O ATOM 0 H SER A 685 -6.178 9.896 -1.518 1.00 0.00 H new ATOM 0 HA SER A 685 -4.954 7.901 -3.128 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.718 10.817 -3.480 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.848 9.966 -4.741 1.00 0.00 H new ATOM 0 HG SER A 685 -7.147 9.839 -5.021 1.00 0.00 H new ATOM 371 N PHE A 686 -3.038 10.337 -2.021 1.00 0.00 N ATOM 372 CA PHE A 686 -1.647 10.754 -1.872 1.00 0.00 C ATOM 373 C PHE A 686 -0.818 9.654 -1.217 1.00 0.00 C ATOM 374 O PHE A 686 0.275 9.327 -1.679 1.00 0.00 O ATOM 375 CB PHE A 686 -1.558 12.041 -1.049 1.00 0.00 C ATOM 376 CG PHE A 686 -2.087 11.906 0.351 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.444 12.021 0.608 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.226 11.665 1.411 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.933 11.899 1.895 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.709 11.542 2.699 1.00 0.00 C ATOM 381 CZ PHE A 686 -3.064 11.659 2.943 1.00 0.00 C ATOM 0 H PHE A 686 -3.711 10.920 -1.522 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.243 10.945 -2.866 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.517 12.361 -1.004 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.111 12.828 -1.562 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.127 12.208 -0.207 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.166 11.572 1.227 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.993 11.991 2.082 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -1.028 11.354 3.516 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.443 11.563 3.950 1.00 0.00 H new ATOM 391 N CYS A 687 -1.345 9.084 -0.139 1.00 0.00 N ATOM 392 CA CYS A 687 -0.652 8.019 0.577 1.00 0.00 C ATOM 393 C CYS A 687 -0.436 6.810 -0.324 1.00 0.00 C ATOM 394 O CYS A 687 0.618 6.174 -0.285 1.00 0.00 O ATOM 395 CB CYS A 687 -1.442 7.608 1.818 1.00 0.00 C ATOM 396 SG CYS A 687 -1.002 8.536 3.304 1.00 0.00 S ATOM 0 H CYS A 687 -2.249 9.341 0.258 1.00 0.00 H new ATOM 0 HA CYS A 687 0.322 8.400 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.506 7.740 1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.282 6.546 2.004 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.384 9.772 3.173 1.00 0.00 H new ATOM 401 N GLN A 688 -1.436 6.503 -1.143 1.00 0.00 N ATOM 402 CA GLN A 688 -1.348 5.376 -2.060 1.00 0.00 C ATOM 403 C GLN A 688 -0.352 5.674 -3.176 1.00 0.00 C ATOM 404 O GLN A 688 0.344 4.780 -3.654 1.00 0.00 O ATOM 405 CB GLN A 688 -2.723 5.066 -2.655 1.00 0.00 C ATOM 406 CG GLN A 688 -2.779 3.742 -3.399 1.00 0.00 C ATOM 407 CD GLN A 688 -4.089 3.543 -4.136 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.936 4.435 -4.172 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.263 2.367 -4.728 1.00 0.00 N ATOM 0 H GLN A 688 -2.315 7.019 -1.190 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.001 4.506 -1.503 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.462 5.055 -1.854 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -3.004 5.869 -3.337 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.955 3.694 -4.111 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.637 2.925 -2.691 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.534 1.656 -4.673 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.125 2.175 -5.238 1.00 0.00 H new ATOM 418 N HIS A 689 -0.289 6.938 -3.583 1.00 0.00 N ATOM 419 CA HIS A 689 0.625 7.359 -4.641 1.00 0.00 C ATOM 420 C HIS A 689 2.070 7.351 -4.151 1.00 0.00 C ATOM 421 O HIS A 689 2.979 6.958 -4.882 1.00 0.00 O ATOM 422 CB HIS A 689 0.251 8.756 -5.140 1.00 0.00 C ATOM 423 CG HIS A 689 -0.999 8.783 -5.963 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.558 9.947 -6.447 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.801 7.778 -6.389 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.649 9.658 -7.133 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.818 8.349 -7.114 1.00 0.00 N ATOM 0 H HIS A 689 -0.860 7.689 -3.196 1.00 0.00 H new ATOM 0 HA HIS A 689 0.537 6.650 -5.464 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.126 9.418 -4.283 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.075 9.154 -5.732 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.666 6.724 -6.195 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.293 10.371 -7.626 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.581 7.843 -7.565 1.00 0.00 H new ATOM 436 N LYS A 690 2.273 7.784 -2.911 1.00 0.00 N ATOM 437 CA LYS A 690 3.609 7.824 -2.326 1.00 0.00 C ATOM 438 C LYS A 690 4.179 6.417 -2.193 1.00 0.00 C ATOM 439 O LYS A 690 5.341 6.173 -2.517 1.00 0.00 O ATOM 440 CB LYS A 690 3.570 8.505 -0.957 1.00 0.00 C ATOM 441 CG LYS A 690 3.743 10.014 -1.022 1.00 0.00 C ATOM 442 CD LYS A 690 4.930 10.480 -0.192 1.00 0.00 C ATOM 443 CE LYS A 690 4.534 10.731 1.253 1.00 0.00 C ATOM 444 NZ LYS A 690 5.244 11.907 1.828 1.00 0.00 N ATOM 0 H LYS A 690 1.531 8.112 -2.293 1.00 0.00 H new ATOM 0 HA LYS A 690 4.255 8.400 -2.988 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.620 8.277 -0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.355 8.084 -0.329 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.881 10.320 -2.059 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.835 10.500 -0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.719 9.729 -0.229 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.340 11.394 -0.622 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.458 10.893 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 690 4.756 9.846 1.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.946 12.044 2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 6.270 11.743 1.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 5.012 12.757 1.275 1.00 0.00 H new ATOM 458 N ASP A 691 3.350 5.495 -1.716 1.00 0.00 N ATOM 459 CA ASP A 691 3.764 4.108 -1.540 1.00 0.00 C ATOM 460 C ASP A 691 3.595 3.317 -2.835 1.00 0.00 C ATOM 461 O ASP A 691 4.156 2.233 -2.986 1.00 0.00 O ATOM 462 CB ASP A 691 2.958 3.454 -0.417 1.00 0.00 C ATOM 463 CG ASP A 691 3.290 4.030 0.946 1.00 0.00 C ATOM 464 OD1 ASP A 691 2.642 5.020 1.345 1.00 0.00 O ATOM 465 OD2 ASP A 691 4.197 3.491 1.613 1.00 0.00 O ATOM 0 H ASP A 691 2.385 5.684 -1.444 1.00 0.00 H new ATOM 0 HA ASP A 691 4.820 4.102 -1.271 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.894 3.585 -0.614 1.00 0.00 H new ATOM 0 HB3 ASP A 691 3.152 2.381 -0.412 1.00 0.00 H new ATOM 470 N TRP A 692 2.806 3.859 -3.760 1.00 0.00 N ATOM 471 CA TRP A 692 2.545 3.203 -5.038 1.00 0.00 C ATOM 472 C TRP A 692 3.842 2.821 -5.752 1.00 0.00 C ATOM 473 O TRP A 692 3.965 1.707 -6.261 1.00 0.00 O ATOM 474 CB TRP A 692 1.686 4.125 -5.916 1.00 0.00 C ATOM 475 CG TRP A 692 1.915 3.981 -7.394 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.154 4.992 -8.277 1.00 0.00 C ATOM 477 CD2 TRP A 692 1.924 2.769 -8.159 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.311 4.488 -9.543 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.176 3.125 -9.499 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.746 1.419 -7.843 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.252 2.179 -10.519 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.823 0.482 -8.857 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.074 0.866 -10.180 1.00 0.00 C ATOM 0 H TRP A 692 2.334 4.756 -3.647 1.00 0.00 H new ATOM 0 HA TRP A 692 2.003 2.276 -4.849 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.635 3.929 -5.705 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.881 5.159 -5.632 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.211 6.039 -8.017 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.498 5.038 -10.381 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.552 1.113 -6.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.445 2.472 -11.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.687 -0.564 -8.625 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.128 0.109 -10.949 1.00 0.00 H new ATOM 494 N GLU A 693 4.806 3.737 -5.795 1.00 0.00 N ATOM 495 CA GLU A 693 6.073 3.451 -6.462 1.00 0.00 C ATOM 496 C GLU A 693 6.721 2.201 -5.871 1.00 0.00 C ATOM 497 O GLU A 693 7.132 1.299 -6.599 1.00 0.00 O ATOM 498 CB GLU A 693 7.023 4.645 -6.333 1.00 0.00 C ATOM 499 CG GLU A 693 7.759 4.978 -7.621 1.00 0.00 C ATOM 500 CD GLU A 693 9.013 5.795 -7.382 1.00 0.00 C ATOM 501 OE1 GLU A 693 10.032 5.209 -6.960 1.00 0.00 O ATOM 502 OE2 GLU A 693 8.976 7.022 -7.615 1.00 0.00 O ATOM 0 H GLU A 693 4.737 4.668 -5.384 1.00 0.00 H new ATOM 0 HA GLU A 693 5.872 3.272 -7.518 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.455 5.518 -6.013 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.753 4.435 -5.551 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.025 4.053 -8.133 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.092 5.529 -8.284 1.00 0.00 H new ATOM 509 N LYS A 694 6.771 2.138 -4.546 1.00 0.00 N ATOM 510 CA LYS A 694 7.326 0.983 -3.854 1.00 0.00 C ATOM 511 C LYS A 694 6.392 -0.214 -3.997 1.00 0.00 C ATOM 512 O LYS A 694 6.834 -1.359 -4.085 1.00 0.00 O ATOM 513 CB LYS A 694 7.551 1.304 -2.374 1.00 0.00 C ATOM 514 CG LYS A 694 9.005 1.581 -2.027 1.00 0.00 C ATOM 515 CD LYS A 694 9.372 1.017 -0.664 1.00 0.00 C ATOM 516 CE LYS A 694 10.720 0.314 -0.694 1.00 0.00 C ATOM 517 NZ LYS A 694 11.390 0.336 0.635 1.00 0.00 N ATOM 0 H LYS A 694 6.433 2.876 -3.928 1.00 0.00 H new ATOM 0 HA LYS A 694 8.287 0.736 -4.305 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.950 2.172 -2.103 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.195 0.469 -1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.651 1.144 -2.788 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.184 2.656 -2.037 1.00 0.00 H new ATOM 0 HD2 LYS A 694 9.398 1.823 0.069 1.00 0.00 H new ATOM 0 HD3 LYS A 694 8.603 0.316 -0.340 1.00 0.00 H new ATOM 0 HE2 LYS A 694 10.583 -0.719 -1.014 1.00 0.00 H new ATOM 0 HE3 LYS A 694 11.363 0.794 -1.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 12.305 -0.154 0.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 11.544 1.321 0.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.789 -0.144 1.335 1.00 0.00 H new ATOM 531 N HIS A 695 5.096 0.069 -3.988 1.00 0.00 N ATOM 532 CA HIS A 695 4.071 -0.962 -4.086 1.00 0.00 C ATOM 533 C HIS A 695 4.185 -1.783 -5.369 1.00 0.00 C ATOM 534 O HIS A 695 3.833 -2.962 -5.385 1.00 0.00 O ATOM 535 CB HIS A 695 2.684 -0.324 -4.006 1.00 0.00 C ATOM 536 CG HIS A 695 1.578 -1.316 -3.835 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.644 -2.399 -2.987 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.359 -1.374 -4.425 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.487 -3.069 -3.087 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.327 -2.487 -3.946 1.00 0.00 N ATOM 0 H HIS A 695 4.726 1.017 -3.913 1.00 0.00 H new ATOM 0 HA HIS A 695 4.221 -1.644 -3.249 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.664 0.378 -3.172 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.506 0.253 -4.913 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.432 -2.647 -2.389 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.020 -0.669 -5.151 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.252 -3.968 -2.536 1.00 0.00 H new ATOM 548 N HIS A 696 4.662 -1.164 -6.446 1.00 0.00 N ATOM 549 CA HIS A 696 4.793 -1.866 -7.721 1.00 0.00 C ATOM 550 C HIS A 696 5.804 -3.009 -7.641 1.00 0.00 C ATOM 551 O HIS A 696 5.899 -3.822 -8.561 1.00 0.00 O ATOM 552 CB HIS A 696 5.166 -0.892 -8.849 1.00 0.00 C ATOM 553 CG HIS A 696 6.555 -0.324 -8.771 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.722 -0.854 -8.326 1.00 0.00 N flip ATOM 555 CD2 HIS A 696 6.864 0.945 -9.218 1.00 0.00 C flip ATOM 556 CE1 HIS A 696 8.697 0.094 -8.512 1.00 0.00 C flip ATOM 557 NE2 HIS A 696 8.156 1.168 -9.053 1.00 0.00 N flip ATOM 0 H HIS A 696 4.961 -0.189 -6.463 1.00 0.00 H new ATOM 0 HA HIS A 696 3.821 -2.303 -7.948 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.054 -1.407 -9.803 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.453 -0.068 -8.846 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.159 1.647 -9.638 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.740 -0.021 -8.256 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.650 2.025 -9.302 1.00 0.00 H new ATOM 566 N HIS A 697 6.549 -3.081 -6.539 1.00 0.00 N ATOM 567 CA HIS A 697 7.532 -4.142 -6.356 1.00 0.00 C ATOM 568 C HIS A 697 6.848 -5.468 -6.035 1.00 0.00 C ATOM 569 O HIS A 697 7.377 -6.538 -6.337 1.00 0.00 O ATOM 570 CB HIS A 697 8.510 -3.777 -5.237 1.00 0.00 C ATOM 571 CG HIS A 697 9.686 -2.980 -5.706 1.00 0.00 C ATOM 572 ND1 HIS A 697 9.791 -1.677 -6.060 1.00 0.00 N flip ATOM 573 CD2 HIS A 697 10.948 -3.518 -5.859 1.00 0.00 C flip ATOM 574 CE1 HIS A 697 11.099 -1.455 -6.414 1.00 0.00 C flip ATOM 575 NE2 HIS A 697 11.776 -2.580 -6.283 1.00 0.00 N flip ATOM 0 H HIS A 697 6.490 -2.420 -5.764 1.00 0.00 H new ATOM 0 HA HIS A 697 8.085 -4.253 -7.289 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.979 -3.210 -4.472 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.867 -4.692 -4.765 1.00 0.00 H new ATOM 0 HD2 HIS A 697 11.217 -4.545 -5.663 1.00 0.00 H new ATOM 0 HE1 HIS A 697 11.508 -0.512 -6.746 1.00 0.00 H new ATOM 0 HE2 HIS A 697 12.770 -2.704 -6.476 1.00 0.00 H new ATOM 584 N ILE A 698 5.674 -5.392 -5.413 1.00 0.00 N ATOM 585 CA ILE A 698 4.926 -6.589 -5.043 1.00 0.00 C ATOM 586 C ILE A 698 3.552 -6.634 -5.710 1.00 0.00 C ATOM 587 O ILE A 698 2.791 -7.580 -5.507 1.00 0.00 O ATOM 588 CB ILE A 698 4.738 -6.681 -3.516 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.968 -5.462 -2.997 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.085 -6.799 -2.820 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.765 -5.823 -2.152 1.00 0.00 C ATOM 0 H ILE A 698 5.221 -4.515 -5.155 1.00 0.00 H new ATOM 0 HA ILE A 698 5.516 -7.437 -5.392 1.00 0.00 H new ATOM 0 HB ILE A 698 4.157 -7.576 -3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.642 -4.840 -2.408 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.639 -4.862 -3.845 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.933 -6.863 -1.742 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.597 -7.696 -3.168 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.691 -5.923 -3.050 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.268 -4.912 -1.819 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.071 -6.420 -2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.089 -6.398 -1.284 1.00 0.00 H new ATOM 603 N CYS A 699 3.230 -5.612 -6.500 1.00 0.00 N ATOM 604 CA CYS A 699 1.941 -5.555 -7.181 1.00 0.00 C ATOM 605 C CYS A 699 2.077 -5.959 -8.644 1.00 0.00 C ATOM 606 O CYS A 699 3.172 -5.939 -9.207 1.00 0.00 O ATOM 607 CB CYS A 699 1.350 -4.147 -7.082 1.00 0.00 C ATOM 608 SG CYS A 699 -0.453 -4.093 -7.212 1.00 0.00 S ATOM 0 H CYS A 699 3.841 -4.816 -6.683 1.00 0.00 H new ATOM 0 HA CYS A 699 1.270 -6.260 -6.690 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.649 -3.705 -6.131 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.779 -3.528 -7.870 1.00 0.00 H new ATOM 0 HG CYS A 699 -0.980 -4.353 -6.052 1.00 0.00 H new