USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 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 NoAdj-H: A 695 HIS HE2 : A 695 HIS NE2 : A 902 ZNZN :(H bumps) USER MOD Set 1.1: A 696 HIS : no HD1:sc= -6.3! C(o=-6.7!,f=-4.8!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.36 K(o=-6.7,f=-4.8) USER MOD Set 2.1: A 659 SER OG : rot -109:sc= 1.08 USER MOD Set 2.2: A 662 SER OG : rot -99:sc= 0.982 USER MOD Single : A 660 SER OG : rot 180:sc= 0 USER MOD Single : A 665 ASN : amide:sc= 0.0917 X(o=0.092,f=0) USER MOD Single : A 669 LYS NZ :NH3+ -113:sc= -0.0654 (180deg=-2.24!) USER MOD Single : A 671 SER OG : rot 39:sc= 1.2 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=-0.4) USER MOD Single : A 679 THR OG1 : rot 58:sc= 0.413 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.0241 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.0793 K(o=-0.079,f=-0.89) USER MOD Single : A 689 HIS : no HE2:sc= 0.0953 X(o=0.095,f=-0.39) USER MOD Single : A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 LYS NZ :NH3+ 160:sc= -0.0119 (180deg=-0.18) USER MOD Single : A 701 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 702 THR OG1 : rot 180:sc= 0 USER MOD Single : A 704 GLN : amide:sc= -0.335 X(o=-0.33,f=-0.078) USER MOD Single : A 706 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 707 GLN : amide:sc= -0.253 K(o=-0.25,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 658 -4.342 -4.983 18.274 1.00 0.00 N ATOM 2 CA ASP A 658 -4.007 -3.577 18.467 1.00 0.00 C ATOM 3 C ASP A 658 -4.508 -2.733 17.300 1.00 0.00 C ATOM 4 O ASP A 658 -5.063 -1.651 17.495 1.00 0.00 O ATOM 5 CB ASP A 658 -2.495 -3.407 18.622 1.00 0.00 C ATOM 6 CG ASP A 658 -1.957 -4.102 19.858 1.00 0.00 C ATOM 7 OD1 ASP A 658 -2.163 -3.576 20.972 1.00 0.00 O ATOM 8 OD2 ASP A 658 -1.332 -5.174 19.712 1.00 0.00 O ATOM 0 HA ASP A 658 -4.499 -3.235 19.377 1.00 0.00 H new ATOM 0 HB2 ASP A 658 -1.995 -3.805 17.739 1.00 0.00 H new ATOM 0 HB3 ASP A 658 -2.255 -2.345 18.673 1.00 0.00 H new ATOM 13 N SER A 659 -4.310 -3.236 16.086 1.00 0.00 N ATOM 14 CA SER A 659 -4.742 -2.530 14.886 1.00 0.00 C ATOM 15 C SER A 659 -4.890 -3.492 13.712 1.00 0.00 C ATOM 16 O SER A 659 -4.505 -4.657 13.800 1.00 0.00 O ATOM 17 CB SER A 659 -3.746 -1.424 14.533 1.00 0.00 C ATOM 18 OG SER A 659 -4.414 -0.257 14.089 1.00 0.00 O ATOM 0 H SER A 659 -3.853 -4.130 15.907 1.00 0.00 H new ATOM 0 HA SER A 659 -5.715 -2.082 15.089 1.00 0.00 H new ATOM 0 HB2 SER A 659 -3.136 -1.188 15.405 1.00 0.00 H new ATOM 0 HB3 SER A 659 -3.068 -1.776 13.756 1.00 0.00 H new ATOM 0 HG SER A 659 -4.274 -0.147 13.125 1.00 0.00 H new ATOM 24 N SER A 660 -5.450 -2.997 12.613 1.00 0.00 N ATOM 25 CA SER A 660 -5.648 -3.813 11.423 1.00 0.00 C ATOM 26 C SER A 660 -5.882 -2.938 10.196 1.00 0.00 C ATOM 27 O SER A 660 -5.311 -3.179 9.131 1.00 0.00 O ATOM 28 CB SER A 660 -6.831 -4.762 11.620 1.00 0.00 C ATOM 29 OG SER A 660 -6.794 -5.826 10.685 1.00 0.00 O ATOM 0 H SER A 660 -5.774 -2.034 12.523 1.00 0.00 H new ATOM 0 HA SER A 660 -4.744 -4.400 11.261 1.00 0.00 H new ATOM 0 HB2 SER A 660 -6.814 -5.164 12.633 1.00 0.00 H new ATOM 0 HB3 SER A 660 -7.765 -4.211 11.511 1.00 0.00 H new ATOM 0 HG SER A 660 -7.560 -6.419 10.834 1.00 0.00 H new ATOM 35 N GLU A 661 -6.726 -1.924 10.349 1.00 0.00 N ATOM 36 CA GLU A 661 -7.036 -1.015 9.252 1.00 0.00 C ATOM 37 C GLU A 661 -6.193 0.255 9.341 1.00 0.00 C ATOM 38 O GLU A 661 -6.709 1.366 9.215 1.00 0.00 O ATOM 39 CB GLU A 661 -8.525 -0.660 9.261 1.00 0.00 C ATOM 40 CG GLU A 661 -9.159 -0.665 7.880 1.00 0.00 C ATOM 41 CD GLU A 661 -10.652 -0.404 7.923 1.00 0.00 C ATOM 42 OE1 GLU A 661 -11.347 -1.068 8.720 1.00 0.00 O ATOM 43 OE2 GLU A 661 -11.125 0.464 7.160 1.00 0.00 O ATOM 0 H GLU A 661 -7.208 -1.711 11.222 1.00 0.00 H new ATOM 0 HA GLU A 661 -6.798 -1.520 8.316 1.00 0.00 H new ATOM 0 HB2 GLU A 661 -9.055 -1.368 9.898 1.00 0.00 H new ATOM 0 HB3 GLU A 661 -8.652 0.327 9.707 1.00 0.00 H new ATOM 0 HG2 GLU A 661 -8.679 0.093 7.261 1.00 0.00 H new ATOM 0 HG3 GLU A 661 -8.976 -1.628 7.404 1.00 0.00 H new ATOM 50 N SER A 662 -4.894 0.081 9.557 1.00 0.00 N ATOM 51 CA SER A 662 -3.978 1.211 9.660 1.00 0.00 C ATOM 52 C SER A 662 -3.340 1.515 8.309 1.00 0.00 C ATOM 53 O SER A 662 -3.097 0.610 7.512 1.00 0.00 O ATOM 54 CB SER A 662 -2.890 0.922 10.696 1.00 0.00 C ATOM 55 OG SER A 662 -3.456 0.544 11.939 1.00 0.00 O ATOM 0 H SER A 662 -4.451 -0.832 9.664 1.00 0.00 H new ATOM 0 HA SER A 662 -4.550 2.083 9.979 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.239 0.127 10.332 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.267 1.807 10.830 1.00 0.00 H new ATOM 0 HG SER A 662 -3.467 1.317 12.542 1.00 0.00 H new ATOM 61 N CYS A 663 -3.069 2.792 8.053 1.00 0.00 N ATOM 62 CA CYS A 663 -2.460 3.207 6.795 1.00 0.00 C ATOM 63 C CYS A 663 -1.016 2.723 6.703 1.00 0.00 C ATOM 64 O CYS A 663 -0.222 2.928 7.621 1.00 0.00 O ATOM 65 CB CYS A 663 -2.508 4.730 6.668 1.00 0.00 C ATOM 66 SG CYS A 663 -2.071 5.359 5.030 1.00 0.00 S ATOM 0 H CYS A 663 -3.262 3.556 8.700 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.025 2.759 5.978 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.512 5.072 6.919 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.831 5.165 7.403 1.00 0.00 H new ATOM 71 N TRP A 664 -0.687 2.075 5.591 1.00 0.00 N ATOM 72 CA TRP A 664 0.658 1.550 5.374 1.00 0.00 C ATOM 73 C TRP A 664 1.723 2.636 5.523 1.00 0.00 C ATOM 74 O TRP A 664 2.898 2.333 5.728 1.00 0.00 O ATOM 75 CB TRP A 664 0.757 0.909 3.987 1.00 0.00 C ATOM 76 CG TRP A 664 -0.019 -0.367 3.869 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.184 -0.676 4.509 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.313 -1.507 3.067 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.598 -1.936 4.156 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.696 -2.469 3.271 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.364 -1.807 2.196 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.683 -3.709 2.636 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.375 -3.038 1.566 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.359 -3.975 1.788 1.00 0.00 C ATOM 0 H TRP A 664 -1.335 1.900 4.823 1.00 0.00 H new ATOM 0 HA TRP A 664 0.843 0.795 6.138 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.396 1.616 3.240 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.805 0.712 3.759 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.705 -0.023 5.194 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.440 -2.401 4.497 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.153 -1.091 2.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.466 -4.434 2.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.182 -3.281 0.891 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.398 -4.927 1.280 1.00 0.00 H new ATOM 95 N ASN A 665 1.317 3.900 5.416 1.00 0.00 N ATOM 96 CA ASN A 665 2.247 5.016 5.537 1.00 0.00 C ATOM 97 C ASN A 665 1.988 5.811 6.818 1.00 0.00 C ATOM 98 O ASN A 665 2.865 5.932 7.674 1.00 0.00 O ATOM 99 CB ASN A 665 2.126 5.929 4.310 1.00 0.00 C ATOM 100 CG ASN A 665 2.781 7.284 4.510 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.003 7.414 4.434 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.966 8.300 4.766 1.00 0.00 N ATOM 0 H ASN A 665 0.350 4.175 5.246 1.00 0.00 H new ATOM 0 HA ASN A 665 3.260 4.617 5.589 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.580 5.436 3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.072 6.073 4.074 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.347 9.236 4.909 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.959 8.145 4.820 1.00 0.00 H new ATOM 109 N CYS A 666 0.793 6.381 6.920 1.00 0.00 N ATOM 110 CA CYS A 666 0.428 7.203 8.071 1.00 0.00 C ATOM 111 C CYS A 666 0.661 6.496 9.401 1.00 0.00 C ATOM 112 O CYS A 666 1.157 7.107 10.349 1.00 0.00 O ATOM 113 CB CYS A 666 -1.030 7.649 7.975 1.00 0.00 C ATOM 114 SG CYS A 666 -1.327 8.909 6.717 1.00 0.00 S ATOM 0 H CYS A 666 0.058 6.290 6.219 1.00 0.00 H new ATOM 0 HA CYS A 666 1.082 8.074 8.045 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.652 6.780 7.759 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.346 8.035 8.944 1.00 0.00 H new ATOM 119 N GLY A 667 0.302 5.218 9.486 1.00 0.00 N ATOM 120 CA GLY A 667 0.488 4.488 10.727 1.00 0.00 C ATOM 121 C GLY A 667 -0.632 4.736 11.724 1.00 0.00 C ATOM 122 O GLY A 667 -0.625 4.180 12.822 1.00 0.00 O ATOM 0 H GLY A 667 -0.111 4.679 8.725 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.548 3.421 10.511 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.439 4.777 11.175 1.00 0.00 H new ATOM 126 N ARG A 668 -1.595 5.574 11.343 1.00 0.00 N ATOM 127 CA ARG A 668 -2.719 5.891 12.216 1.00 0.00 C ATOM 128 C ARG A 668 -3.971 5.128 11.797 1.00 0.00 C ATOM 129 O ARG A 668 -4.431 4.232 12.505 1.00 0.00 O ATOM 130 CB ARG A 668 -2.995 7.395 12.205 1.00 0.00 C ATOM 131 CG ARG A 668 -4.013 7.833 13.246 1.00 0.00 C ATOM 132 CD ARG A 668 -5.142 8.639 12.621 1.00 0.00 C ATOM 133 NE ARG A 668 -4.659 9.878 12.016 1.00 0.00 N ATOM 134 CZ ARG A 668 -4.285 10.948 12.714 1.00 0.00 C ATOM 135 NH1 ARG A 668 -4.338 10.934 14.041 1.00 0.00 N ATOM 136 NH2 ARG A 668 -3.858 12.034 12.085 1.00 0.00 N ATOM 0 H ARG A 668 -1.618 6.043 10.438 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.454 5.586 13.228 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.060 7.929 12.375 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.351 7.684 11.216 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -4.425 6.956 13.745 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.518 8.432 14.011 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.642 8.036 11.863 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.885 8.873 13.383 1.00 0.00 H new ATOM 0 HE ARG A 668 -4.605 9.926 10.999 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -4.666 10.101 14.530 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -4.050 11.756 14.572 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -3.816 12.050 11.066 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -3.571 12.854 12.620 1.00 0.00 H new ATOM 150 N LYS A 669 -4.520 5.495 10.646 1.00 0.00 N ATOM 151 CA LYS A 669 -5.724 4.849 10.134 1.00 0.00 C ATOM 152 C LYS A 669 -5.778 4.909 8.610 1.00 0.00 C ATOM 153 O LYS A 669 -5.375 5.900 8.001 1.00 0.00 O ATOM 154 CB LYS A 669 -6.971 5.512 10.724 1.00 0.00 C ATOM 155 CG LYS A 669 -8.224 4.657 10.616 1.00 0.00 C ATOM 156 CD LYS A 669 -8.161 3.457 11.546 1.00 0.00 C ATOM 157 CE LYS A 669 -9.548 2.908 11.842 1.00 0.00 C ATOM 158 NZ LYS A 669 -9.550 1.422 11.945 1.00 0.00 N ATOM 0 H LYS A 669 -4.152 6.236 10.049 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.695 3.802 10.434 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.788 5.742 11.774 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.143 6.460 10.215 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.099 5.260 10.857 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.346 4.316 9.588 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -7.549 2.677 11.094 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -7.675 3.743 12.479 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -9.916 3.336 12.774 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.236 3.218 11.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -10.092 1.020 11.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -8.572 1.070 11.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -9.988 1.137 12.844 1.00 0.00 H new ATOM 172 N ALA A 670 -6.282 3.839 8.003 1.00 0.00 N ATOM 173 CA ALA A 670 -6.394 3.761 6.551 1.00 0.00 C ATOM 174 C ALA A 670 -7.833 4.024 6.100 1.00 0.00 C ATOM 175 O ALA A 670 -8.576 4.739 6.773 1.00 0.00 O ATOM 176 CB ALA A 670 -5.911 2.400 6.064 1.00 0.00 C ATOM 0 H ALA A 670 -6.620 3.012 8.496 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.763 4.533 6.110 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.998 2.350 4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.869 2.260 6.351 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.520 1.616 6.513 1.00 0.00 H new ATOM 182 N SER A 671 -8.225 3.446 4.963 1.00 0.00 N ATOM 183 CA SER A 671 -9.576 3.623 4.438 1.00 0.00 C ATOM 184 C SER A 671 -9.701 3.014 3.044 1.00 0.00 C ATOM 185 O SER A 671 -10.543 2.149 2.807 1.00 0.00 O ATOM 186 CB SER A 671 -9.942 5.109 4.387 1.00 0.00 C ATOM 187 OG SER A 671 -10.614 5.509 5.569 1.00 0.00 O ATOM 0 H SER A 671 -7.625 2.852 4.390 1.00 0.00 H new ATOM 0 HA SER A 671 -10.266 3.109 5.108 1.00 0.00 H new ATOM 0 HB2 SER A 671 -9.039 5.705 4.259 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.576 5.301 3.521 1.00 0.00 H new ATOM 0 HG SER A 671 -10.212 5.060 6.342 1.00 0.00 H new ATOM 193 N GLU A 672 -8.857 3.475 2.127 1.00 0.00 N ATOM 194 CA GLU A 672 -8.875 2.976 0.757 1.00 0.00 C ATOM 195 C GLU A 672 -8.001 1.733 0.617 1.00 0.00 C ATOM 196 O GLU A 672 -7.067 1.526 1.391 1.00 0.00 O ATOM 197 CB GLU A 672 -8.394 4.061 -0.210 1.00 0.00 C ATOM 198 CG GLU A 672 -9.229 5.331 -0.161 1.00 0.00 C ATOM 199 CD GLU A 672 -9.908 5.635 -1.483 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.206 6.049 -2.429 1.00 0.00 O ATOM 201 OE2 GLU A 672 -11.141 5.459 -1.571 1.00 0.00 O ATOM 0 H GLU A 672 -8.154 4.192 2.307 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.902 2.706 0.510 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.358 4.308 0.020 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.409 3.664 -1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -9.985 5.234 0.618 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.591 6.170 0.117 1.00 0.00 H new ATOM 208 N THR A 673 -8.321 0.906 -0.373 1.00 0.00 N ATOM 209 CA THR A 673 -7.576 -0.326 -0.617 1.00 0.00 C ATOM 210 C THR A 673 -7.203 -0.456 -2.091 1.00 0.00 C ATOM 211 O THR A 673 -7.999 -0.130 -2.972 1.00 0.00 O ATOM 212 CB THR A 673 -8.398 -1.538 -0.179 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.779 -1.421 1.179 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.659 -2.850 -0.338 1.00 0.00 C ATOM 0 H THR A 673 -9.092 1.066 -1.021 1.00 0.00 H new ATOM 0 HA THR A 673 -6.658 -0.287 -0.031 1.00 0.00 H new ATOM 0 HB THR A 673 -9.270 -1.548 -0.833 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.306 -2.205 1.440 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.298 -3.670 -0.009 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.394 -2.994 -1.386 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.752 -2.832 0.266 1.00 0.00 H new ATOM 222 N CYS A 674 -5.990 -0.935 -2.350 1.00 0.00 N ATOM 223 CA CYS A 674 -5.510 -1.112 -3.719 1.00 0.00 C ATOM 224 C CYS A 674 -6.537 -1.854 -4.570 1.00 0.00 C ATOM 225 O CYS A 674 -6.910 -2.986 -4.263 1.00 0.00 O ATOM 226 CB CYS A 674 -4.183 -1.873 -3.722 1.00 0.00 C ATOM 227 SG CYS A 674 -3.401 -1.985 -5.348 1.00 0.00 S ATOM 0 H CYS A 674 -5.320 -1.208 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.357 -0.123 -4.151 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.495 -1.384 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.353 -2.880 -3.342 1.00 0.00 H new ATOM 232 N SER A 675 -6.982 -1.212 -5.643 1.00 0.00 N ATOM 233 CA SER A 675 -7.960 -1.818 -6.538 1.00 0.00 C ATOM 234 C SER A 675 -7.298 -2.836 -7.468 1.00 0.00 C ATOM 235 O SER A 675 -7.977 -3.641 -8.106 1.00 0.00 O ATOM 236 CB SER A 675 -8.664 -0.739 -7.363 1.00 0.00 C ATOM 237 OG SER A 675 -7.790 -0.183 -8.330 1.00 0.00 O ATOM 0 H SER A 675 -6.683 -0.275 -5.914 1.00 0.00 H new ATOM 0 HA SER A 675 -8.697 -2.340 -5.927 1.00 0.00 H new ATOM 0 HB2 SER A 675 -9.535 -1.167 -7.859 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.028 0.048 -6.703 1.00 0.00 H new ATOM 0 HG SER A 675 -8.265 0.502 -8.845 1.00 0.00 H new ATOM 243 N GLY A 676 -5.971 -2.786 -7.550 1.00 0.00 N ATOM 244 CA GLY A 676 -5.245 -3.701 -8.413 1.00 0.00 C ATOM 245 C GLY A 676 -4.949 -5.036 -7.756 1.00 0.00 C ATOM 246 O GLY A 676 -4.892 -6.062 -8.436 1.00 0.00 O ATOM 0 H GLY A 676 -5.386 -2.128 -7.034 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.824 -3.871 -9.321 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.307 -3.237 -8.716 1.00 0.00 H new ATOM 250 N CYS A 677 -4.754 -5.039 -6.440 1.00 0.00 N ATOM 251 CA CYS A 677 -4.458 -6.280 -5.725 1.00 0.00 C ATOM 252 C CYS A 677 -5.415 -6.508 -4.554 1.00 0.00 C ATOM 253 O CYS A 677 -5.398 -7.572 -3.935 1.00 0.00 O ATOM 254 CB CYS A 677 -3.009 -6.278 -5.229 1.00 0.00 C ATOM 255 SG CYS A 677 -2.658 -5.042 -3.959 1.00 0.00 S ATOM 0 H CYS A 677 -4.795 -4.207 -5.851 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.596 -7.101 -6.429 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.772 -7.266 -4.833 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.347 -6.107 -6.078 1.00 0.00 H new ATOM 260 N ASN A 678 -6.253 -5.518 -4.250 1.00 0.00 N ATOM 261 CA ASN A 678 -7.210 -5.635 -3.153 1.00 0.00 C ATOM 262 C ASN A 678 -6.513 -5.968 -1.836 1.00 0.00 C ATOM 263 O ASN A 678 -7.111 -6.568 -0.943 1.00 0.00 O ATOM 264 CB ASN A 678 -8.252 -6.709 -3.474 1.00 0.00 C ATOM 265 CG ASN A 678 -9.387 -6.177 -4.327 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.169 -5.403 -5.259 1.00 0.00 O ATOM 267 ND2 ASN A 678 -10.609 -6.592 -4.012 1.00 0.00 N ATOM 0 H ASN A 678 -6.288 -4.628 -4.747 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.705 -4.670 -3.040 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.769 -7.537 -3.993 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.656 -7.108 -2.544 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -11.412 -6.269 -4.551 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.744 -7.234 -3.231 1.00 0.00 H new ATOM 274 N THR A 679 -5.246 -5.582 -1.723 1.00 0.00 N ATOM 275 CA THR A 679 -4.472 -5.851 -0.516 1.00 0.00 C ATOM 276 C THR A 679 -4.002 -4.556 0.141 1.00 0.00 C ATOM 277 O THR A 679 -4.382 -4.248 1.270 1.00 0.00 O ATOM 278 CB THR A 679 -3.266 -6.732 -0.846 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.664 -7.864 -1.599 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.535 -7.230 0.382 1.00 0.00 C ATOM 0 H THR A 679 -4.734 -5.083 -2.451 1.00 0.00 H new ATOM 0 HA THR A 679 -5.121 -6.375 0.186 1.00 0.00 H new ATOM 0 HB THR A 679 -2.590 -6.096 -1.417 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.104 -7.570 -2.424 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.691 -7.849 0.077 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.172 -6.380 0.959 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.215 -7.821 0.995 1.00 0.00 H new ATOM 288 N ALA A 680 -3.171 -3.801 -0.573 1.00 0.00 N ATOM 289 CA ALA A 680 -2.644 -2.539 -0.061 1.00 0.00 C ATOM 290 C ALA A 680 -3.758 -1.658 0.497 1.00 0.00 C ATOM 291 O ALA A 680 -4.847 -1.582 -0.072 1.00 0.00 O ATOM 292 CB ALA A 680 -1.881 -1.805 -1.154 1.00 0.00 C ATOM 0 H ALA A 680 -2.847 -4.042 -1.510 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.959 -2.766 0.756 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.493 -0.866 -0.759 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.052 -2.424 -1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.550 -1.599 -1.989 1.00 0.00 H new ATOM 298 N ARG A 681 -3.478 -0.997 1.616 1.00 0.00 N ATOM 299 CA ARG A 681 -4.457 -0.125 2.253 1.00 0.00 C ATOM 300 C ARG A 681 -3.864 1.253 2.530 1.00 0.00 C ATOM 301 O ARG A 681 -2.703 1.373 2.918 1.00 0.00 O ATOM 302 CB ARG A 681 -4.953 -0.749 3.559 1.00 0.00 C ATOM 303 CG ARG A 681 -6.386 -0.379 3.905 1.00 0.00 C ATOM 304 CD ARG A 681 -7.174 -1.585 4.389 1.00 0.00 C ATOM 305 NE ARG A 681 -8.615 -1.345 4.359 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.520 -2.208 4.815 1.00 0.00 C ATOM 307 NH1 ARG A 681 -9.138 -3.368 5.335 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.811 -1.912 4.749 1.00 0.00 N ATOM 0 H ARG A 681 -2.581 -1.049 2.100 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.298 -0.008 1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.874 -1.834 3.486 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.299 -0.436 4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.387 0.391 4.677 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.874 0.047 3.029 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.937 -2.447 3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.869 -1.833 5.406 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.947 -0.464 3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -8.147 -3.602 5.387 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -9.836 -4.025 5.683 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -11.111 -1.023 4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.504 -2.573 5.098 1.00 0.00 H new ATOM 322 N TYR A 682 -4.669 2.292 2.329 1.00 0.00 N ATOM 323 CA TYR A 682 -4.224 3.662 2.558 1.00 0.00 C ATOM 324 C TYR A 682 -5.379 4.529 3.049 1.00 0.00 C ATOM 325 O TYR A 682 -6.533 4.102 3.054 1.00 0.00 O ATOM 326 CB TYR A 682 -3.636 4.252 1.275 1.00 0.00 C ATOM 327 CG TYR A 682 -2.606 3.362 0.615 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.300 3.310 1.088 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.940 2.575 -0.480 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.357 2.499 0.486 1.00 0.00 C ATOM 331 CE2 TYR A 682 -2.001 1.761 -1.085 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.711 1.727 -0.598 1.00 0.00 C ATOM 333 OH TYR A 682 0.226 0.918 -1.199 1.00 0.00 O ATOM 0 H TYR A 682 -5.634 2.211 2.008 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.451 3.645 3.326 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.444 4.443 0.569 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.179 5.215 1.504 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.018 3.913 1.939 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.949 2.600 -0.864 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.654 2.471 0.864 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.276 1.154 -1.935 1.00 0.00 H new ATOM 0 HH TYR A 682 -0.187 0.440 -1.948 1.00 0.00 H new ATOM 343 N CYS A 683 -5.055 5.749 3.464 1.00 0.00 N ATOM 344 CA CYS A 683 -6.062 6.682 3.960 1.00 0.00 C ATOM 345 C CYS A 683 -6.493 7.667 2.872 1.00 0.00 C ATOM 346 O CYS A 683 -7.518 8.337 3.004 1.00 0.00 O ATOM 347 CB CYS A 683 -5.529 7.444 5.175 1.00 0.00 C ATOM 348 SG CYS A 683 -4.262 8.672 4.783 1.00 0.00 S ATOM 0 H CYS A 683 -4.103 6.115 3.467 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.935 6.101 4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.362 7.943 5.671 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.117 6.728 5.887 1.00 0.00 H new ATOM 353 N GLY A 684 -5.706 7.759 1.801 1.00 0.00 N ATOM 354 CA GLY A 684 -6.034 8.674 0.722 1.00 0.00 C ATOM 355 C GLY A 684 -5.296 8.357 -0.564 1.00 0.00 C ATOM 356 O GLY A 684 -4.505 7.415 -0.620 1.00 0.00 O ATOM 0 H GLY A 684 -4.852 7.219 1.663 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.108 8.640 0.537 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.796 9.692 1.030 1.00 0.00 H new ATOM 360 N SER A 685 -5.559 9.148 -1.601 1.00 0.00 N ATOM 361 CA SER A 685 -4.922 8.953 -2.898 1.00 0.00 C ATOM 362 C SER A 685 -3.430 9.268 -2.837 1.00 0.00 C ATOM 363 O SER A 685 -2.613 8.557 -3.423 1.00 0.00 O ATOM 364 CB SER A 685 -5.595 9.829 -3.955 1.00 0.00 C ATOM 365 OG SER A 685 -5.181 9.463 -5.261 1.00 0.00 O ATOM 0 H SER A 685 -6.211 9.932 -1.567 1.00 0.00 H new ATOM 0 HA SER A 685 -5.038 7.904 -3.172 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.678 9.735 -3.874 1.00 0.00 H new ATOM 0 HB3 SER A 685 -5.351 10.876 -3.773 1.00 0.00 H new ATOM 0 HG SER A 685 -5.627 10.037 -5.918 1.00 0.00 H new ATOM 371 N PHE A 686 -3.078 10.340 -2.133 1.00 0.00 N ATOM 372 CA PHE A 686 -1.681 10.743 -2.009 1.00 0.00 C ATOM 373 C PHE A 686 -0.859 9.646 -1.338 1.00 0.00 C ATOM 374 O PHE A 686 0.226 9.299 -1.804 1.00 0.00 O ATOM 375 CB PHE A 686 -1.569 12.048 -1.216 1.00 0.00 C ATOM 376 CG PHE A 686 -1.982 11.923 0.223 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.321 11.961 0.581 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.031 11.770 1.219 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.702 11.849 1.905 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.407 11.657 2.544 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.744 11.697 2.887 1.00 0.00 C ATOM 0 H PHE A 686 -3.738 10.943 -1.642 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.284 10.907 -3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.538 12.400 -1.259 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.186 12.808 -1.696 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.075 12.079 -0.183 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.016 11.739 0.957 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.748 11.880 2.171 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.656 11.537 3.311 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.040 11.609 3.922 1.00 0.00 H new ATOM 391 N CYS A 687 -1.384 9.106 -0.244 1.00 0.00 N ATOM 392 CA CYS A 687 -0.699 8.049 0.490 1.00 0.00 C ATOM 393 C CYS A 687 -0.470 6.833 -0.399 1.00 0.00 C ATOM 394 O CYS A 687 0.579 6.191 -0.332 1.00 0.00 O ATOM 395 CB CYS A 687 -1.505 7.647 1.724 1.00 0.00 C ATOM 396 SG CYS A 687 -1.088 8.589 3.208 1.00 0.00 S ATOM 0 H CYS A 687 -2.281 9.383 0.154 1.00 0.00 H new ATOM 0 HA CYS A 687 0.270 8.433 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.566 7.775 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.345 6.587 1.921 1.00 0.00 H new ATOM 401 N GLN A 688 -1.451 6.529 -1.240 1.00 0.00 N ATOM 402 CA GLN A 688 -1.350 5.397 -2.150 1.00 0.00 C ATOM 403 C GLN A 688 -0.314 5.677 -3.233 1.00 0.00 C ATOM 404 O GLN A 688 0.387 4.772 -3.684 1.00 0.00 O ATOM 405 CB GLN A 688 -2.709 5.103 -2.788 1.00 0.00 C ATOM 406 CG GLN A 688 -2.766 3.766 -3.512 1.00 0.00 C ATOM 407 CD GLN A 688 -3.122 3.909 -4.978 1.00 0.00 C ATOM 408 OE1 GLN A 688 -2.769 4.898 -5.622 1.00 0.00 O ATOM 409 NE2 GLN A 688 -3.828 2.921 -5.515 1.00 0.00 N ATOM 0 H GLN A 688 -2.325 7.051 -1.310 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.034 4.524 -1.579 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.476 5.120 -2.014 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.950 5.899 -3.493 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.800 3.268 -3.424 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -3.501 3.125 -3.025 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -4.099 2.120 -4.945 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -4.099 2.963 -6.497 1.00 0.00 H new ATOM 418 N HIS A 689 -0.221 6.939 -3.642 1.00 0.00 N ATOM 419 CA HIS A 689 0.733 7.344 -4.669 1.00 0.00 C ATOM 420 C HIS A 689 2.159 7.316 -4.129 1.00 0.00 C ATOM 421 O HIS A 689 3.089 6.912 -4.826 1.00 0.00 O ATOM 422 CB HIS A 689 0.395 8.745 -5.183 1.00 0.00 C ATOM 423 CG HIS A 689 -0.448 8.741 -6.420 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.787 8.405 -6.418 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.138 9.035 -7.705 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.261 8.491 -7.648 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.283 8.872 -8.446 1.00 0.00 N ATOM 0 H HIS A 689 -0.795 7.699 -3.278 1.00 0.00 H new ATOM 0 HA HIS A 689 0.664 6.636 -5.494 1.00 0.00 H new ATOM 0 HB2 HIS A 689 -0.127 9.295 -4.399 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.322 9.282 -5.386 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -2.326 8.133 -5.596 1.00 0.00 H new ATOM 0 HD2 HIS A 689 0.829 9.340 -8.077 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.277 8.284 -7.949 1.00 0.00 H new ATOM 436 N LYS A 690 2.324 7.746 -2.881 1.00 0.00 N ATOM 437 CA LYS A 690 3.638 7.767 -2.248 1.00 0.00 C ATOM 438 C LYS A 690 4.175 6.350 -2.081 1.00 0.00 C ATOM 439 O LYS A 690 5.355 6.088 -2.317 1.00 0.00 O ATOM 440 CB LYS A 690 3.561 8.466 -0.888 1.00 0.00 C ATOM 441 CG LYS A 690 4.324 9.780 -0.836 1.00 0.00 C ATOM 442 CD LYS A 690 4.945 10.009 0.533 1.00 0.00 C ATOM 443 CE LYS A 690 3.927 10.545 1.527 1.00 0.00 C ATOM 444 NZ LYS A 690 4.209 11.959 1.902 1.00 0.00 N ATOM 0 H LYS A 690 1.565 8.084 -2.289 1.00 0.00 H new ATOM 0 HA LYS A 690 4.321 8.323 -2.891 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.515 8.653 -0.643 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.953 7.797 -0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 690 5.106 9.779 -1.596 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.650 10.603 -1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.360 9.073 0.906 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.773 10.712 0.444 1.00 0.00 H new ATOM 0 HE2 LYS A 690 2.928 10.476 1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 690 3.932 9.924 2.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 3.493 12.288 2.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 5.152 12.022 2.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.179 12.556 1.051 1.00 0.00 H new ATOM 458 N ASP A 691 3.298 5.438 -1.677 1.00 0.00 N ATOM 459 CA ASP A 691 3.675 4.044 -1.480 1.00 0.00 C ATOM 460 C ASP A 691 3.542 3.252 -2.779 1.00 0.00 C ATOM 461 O ASP A 691 4.099 2.163 -2.911 1.00 0.00 O ATOM 462 CB ASP A 691 2.811 3.409 -0.390 1.00 0.00 C ATOM 463 CG ASP A 691 3.389 3.609 0.997 1.00 0.00 C ATOM 464 OD1 ASP A 691 4.605 3.878 1.100 1.00 0.00 O ATOM 465 OD2 ASP A 691 2.628 3.497 1.980 1.00 0.00 O ATOM 0 H ASP A 691 2.318 5.640 -1.479 1.00 0.00 H new ATOM 0 HA ASP A 691 4.719 4.018 -1.167 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.810 3.838 -0.428 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.709 2.342 -0.587 1.00 0.00 H new ATOM 470 N TRP A 692 2.791 3.800 -3.732 1.00 0.00 N ATOM 471 CA TRP A 692 2.565 3.147 -5.017 1.00 0.00 C ATOM 472 C TRP A 692 3.881 2.752 -5.687 1.00 0.00 C ATOM 473 O TRP A 692 4.011 1.636 -6.191 1.00 0.00 O ATOM 474 CB TRP A 692 1.745 4.077 -5.923 1.00 0.00 C ATOM 475 CG TRP A 692 2.022 3.932 -7.392 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.301 4.940 -8.266 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.045 2.719 -8.158 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.497 4.436 -9.527 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.345 3.074 -9.489 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.842 1.372 -7.849 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.447 2.128 -10.505 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.943 0.435 -8.860 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.244 0.817 -10.174 1.00 0.00 C ATOM 0 H TRP A 692 2.326 4.703 -3.636 1.00 0.00 H new ATOM 0 HA TRP A 692 2.007 2.226 -4.846 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.686 3.890 -5.747 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.939 5.109 -5.631 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.359 5.986 -8.003 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.720 4.985 -10.357 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.610 1.068 -6.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.678 2.419 -11.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.787 -0.609 -8.633 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.317 0.060 -10.941 1.00 0.00 H new ATOM 494 N GLU A 693 4.854 3.658 -5.701 1.00 0.00 N ATOM 495 CA GLU A 693 6.140 3.361 -6.325 1.00 0.00 C ATOM 496 C GLU A 693 6.755 2.106 -5.714 1.00 0.00 C ATOM 497 O GLU A 693 7.182 1.200 -6.426 1.00 0.00 O ATOM 498 CB GLU A 693 7.095 4.545 -6.166 1.00 0.00 C ATOM 499 CG GLU A 693 6.848 5.664 -7.165 1.00 0.00 C ATOM 500 CD GLU A 693 7.026 7.041 -6.555 1.00 0.00 C ATOM 501 OE1 GLU A 693 6.265 7.380 -5.624 1.00 0.00 O ATOM 502 OE2 GLU A 693 7.926 7.779 -7.009 1.00 0.00 O ATOM 0 H GLU A 693 4.780 4.590 -5.294 1.00 0.00 H new ATOM 0 HA GLU A 693 5.973 3.185 -7.388 1.00 0.00 H new ATOM 0 HB2 GLU A 693 7.001 4.944 -5.156 1.00 0.00 H new ATOM 0 HB3 GLU A 693 8.120 4.191 -6.275 1.00 0.00 H new ATOM 0 HG2 GLU A 693 7.532 5.552 -8.006 1.00 0.00 H new ATOM 0 HG3 GLU A 693 5.837 5.575 -7.562 1.00 0.00 H new ATOM 509 N LYS A 694 6.760 2.044 -4.388 1.00 0.00 N ATOM 510 CA LYS A 694 7.281 0.883 -3.677 1.00 0.00 C ATOM 511 C LYS A 694 6.343 -0.305 -3.853 1.00 0.00 C ATOM 512 O LYS A 694 6.777 -1.454 -3.929 1.00 0.00 O ATOM 513 CB LYS A 694 7.455 1.200 -2.191 1.00 0.00 C ATOM 514 CG LYS A 694 8.356 2.394 -1.925 1.00 0.00 C ATOM 515 CD LYS A 694 9.825 2.009 -1.996 1.00 0.00 C ATOM 516 CE LYS A 694 10.654 2.789 -0.987 1.00 0.00 C ATOM 517 NZ LYS A 694 10.370 2.364 0.412 1.00 0.00 N ATOM 0 H LYS A 694 6.408 2.786 -3.782 1.00 0.00 H new ATOM 0 HA LYS A 694 8.255 0.629 -4.095 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.476 1.389 -1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.867 0.325 -1.687 1.00 0.00 H new ATOM 0 HG2 LYS A 694 8.148 3.178 -2.654 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.134 2.807 -0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 694 9.932 0.941 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 694 10.203 2.195 -3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 694 11.713 2.648 -1.201 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.446 3.854 -1.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 11.158 2.649 1.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 9.493 2.816 0.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.261 1.330 0.445 1.00 0.00 H new ATOM 531 N HIS A 695 5.049 -0.011 -3.890 1.00 0.00 N ATOM 532 CA HIS A 695 4.019 -1.033 -4.025 1.00 0.00 C ATOM 533 C HIS A 695 4.171 -1.851 -5.304 1.00 0.00 C ATOM 534 O HIS A 695 3.814 -3.029 -5.336 1.00 0.00 O ATOM 535 CB HIS A 695 2.636 -0.385 -3.989 1.00 0.00 C ATOM 536 CG HIS A 695 1.523 -1.365 -3.792 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.610 -2.472 -2.978 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.276 -1.388 -4.325 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.439 -3.121 -3.041 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.406 -2.503 -3.845 1.00 0.00 N ATOM 0 H HIS A 695 4.685 0.940 -3.827 1.00 0.00 H new ATOM 0 HA HIS A 695 4.134 -1.718 -3.185 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.609 0.350 -3.185 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.473 0.156 -4.921 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.421 -2.749 -2.425 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.124 -0.658 -5.012 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.216 -4.031 -2.504 1.00 0.00 H new ATOM 548 N HIS A 696 4.689 -1.234 -6.364 1.00 0.00 N ATOM 549 CA HIS A 696 4.859 -1.934 -7.634 1.00 0.00 C ATOM 550 C HIS A 696 5.879 -3.067 -7.525 1.00 0.00 C ATOM 551 O HIS A 696 5.998 -3.889 -8.433 1.00 0.00 O ATOM 552 CB HIS A 696 5.252 -0.957 -8.753 1.00 0.00 C ATOM 553 CG HIS A 696 6.640 -0.388 -8.647 1.00 0.00 C ATOM 554 ND1 HIS A 696 6.947 0.898 -9.046 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.806 -0.931 -8.214 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.237 1.119 -8.865 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.779 0.026 -8.361 1.00 0.00 N ATOM 0 H HIS A 696 4.995 -0.261 -6.369 1.00 0.00 H new ATOM 0 HA HIS A 696 3.897 -2.380 -7.888 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.159 -1.470 -9.710 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.538 -0.133 -8.762 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.943 -1.930 -7.826 1.00 0.00 H new ATOM 0 HE1 HIS A 696 8.759 2.037 -9.091 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.763 -0.089 -8.119 1.00 0.00 H new ATOM 566 N HIS A 697 6.602 -3.120 -6.409 1.00 0.00 N ATOM 567 CA HIS A 697 7.591 -4.170 -6.193 1.00 0.00 C ATOM 568 C HIS A 697 6.908 -5.496 -5.870 1.00 0.00 C ATOM 569 O HIS A 697 7.440 -6.566 -6.163 1.00 0.00 O ATOM 570 CB HIS A 697 8.542 -3.782 -5.060 1.00 0.00 C ATOM 571 CG HIS A 697 9.639 -2.858 -5.489 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.875 -3.302 -5.913 1.00 0.00 N ATOM 573 CD2 HIS A 697 9.683 -1.507 -5.559 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.630 -2.263 -6.223 1.00 0.00 C ATOM 575 NE2 HIS A 697 10.930 -1.162 -6.018 1.00 0.00 N ATOM 0 H HIS A 697 6.521 -2.451 -5.644 1.00 0.00 H new ATOM 0 HA HIS A 697 8.166 -4.290 -7.111 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.970 -3.308 -4.263 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.983 -4.687 -4.641 1.00 0.00 H new ATOM 0 HD2 HIS A 697 8.885 -0.826 -5.301 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.647 -2.307 -6.583 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.262 -0.210 -6.175 1.00 0.00 H new ATOM 584 N ILE A 698 5.730 -5.417 -5.254 1.00 0.00 N ATOM 585 CA ILE A 698 4.980 -6.613 -4.882 1.00 0.00 C ATOM 586 C ILE A 698 3.604 -6.655 -5.548 1.00 0.00 C ATOM 587 O ILE A 698 2.841 -7.599 -5.343 1.00 0.00 O ATOM 588 CB ILE A 698 4.792 -6.704 -3.355 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.028 -5.482 -2.836 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.140 -6.829 -2.660 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.776 -5.838 -2.062 1.00 0.00 C ATOM 0 H ILE A 698 5.276 -4.539 -5.003 1.00 0.00 H new ATOM 0 HA ILE A 698 5.569 -7.462 -5.230 1.00 0.00 H new ATOM 0 HB ILE A 698 4.206 -7.595 -3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.687 -4.896 -2.196 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.756 -4.848 -3.680 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.989 -6.892 -1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.647 -7.729 -3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.750 -5.956 -2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.285 -4.925 -1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.098 -6.398 -2.705 1.00 0.00 H new ATOM 0 HD13 ILE A 698 3.043 -6.447 -1.198 1.00 0.00 H new ATOM 603 N CYS A 699 3.285 -5.634 -6.339 1.00 0.00 N ATOM 604 CA CYS A 699 1.995 -5.574 -7.019 1.00 0.00 C ATOM 605 C CYS A 699 2.134 -5.946 -8.490 1.00 0.00 C ATOM 606 O CYS A 699 3.227 -5.897 -9.054 1.00 0.00 O ATOM 607 CB CYS A 699 1.390 -4.174 -6.891 1.00 0.00 C ATOM 608 SG CYS A 699 -0.408 -4.125 -7.083 1.00 0.00 S ATOM 0 H CYS A 699 3.899 -4.841 -6.524 1.00 0.00 H new ATOM 0 HA CYS A 699 1.331 -6.295 -6.543 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.652 -3.765 -5.915 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.842 -3.525 -7.641 1.00 0.00 H new ATOM 613 N GLY A 700 1.017 -6.321 -9.108 1.00 0.00 N ATOM 614 CA GLY A 700 1.033 -6.697 -10.510 1.00 0.00 C ATOM 615 C GLY A 700 0.071 -5.874 -11.342 1.00 0.00 C ATOM 616 O GLY A 700 -0.886 -6.406 -11.904 1.00 0.00 O ATOM 0 H GLY A 700 0.101 -6.371 -8.662 1.00 0.00 H new ATOM 0 HA2 GLY A 700 2.043 -6.578 -10.903 1.00 0.00 H new ATOM 0 HA3 GLY A 700 0.777 -7.753 -10.603 1.00 0.00 H new ATOM 620 N GLN A 701 0.324 -4.572 -11.421 1.00 0.00 N ATOM 621 CA GLN A 701 -0.528 -3.673 -12.191 1.00 0.00 C ATOM 622 C GLN A 701 0.076 -3.394 -13.563 1.00 0.00 C ATOM 623 O GLN A 701 -0.117 -2.319 -14.131 1.00 0.00 O ATOM 624 CB GLN A 701 -0.735 -2.360 -11.433 1.00 0.00 C ATOM 625 CG GLN A 701 -1.982 -2.350 -10.564 1.00 0.00 C ATOM 626 CD GLN A 701 -2.880 -1.159 -10.844 1.00 0.00 C ATOM 627 OE1 GLN A 701 -2.424 -0.016 -10.870 1.00 0.00 O ATOM 628 NE2 GLN A 701 -4.165 -1.424 -11.054 1.00 0.00 N ATOM 0 H GLN A 701 1.112 -4.116 -10.961 1.00 0.00 H new ATOM 0 HA GLN A 701 -1.494 -4.158 -12.332 1.00 0.00 H new ATOM 0 HB2 GLN A 701 0.136 -2.171 -10.806 1.00 0.00 H new ATOM 0 HB3 GLN A 701 -0.795 -1.542 -12.150 1.00 0.00 H new ATOM 0 HG2 GLN A 701 -2.543 -3.270 -10.730 1.00 0.00 H new ATOM 0 HG3 GLN A 701 -1.689 -2.340 -9.514 1.00 0.00 H new ATOM 0 HE21 GLN A 701 -4.499 -2.387 -11.023 1.00 0.00 H new ATOM 0 HE22 GLN A 701 -4.818 -0.664 -11.246 1.00 0.00 H new ATOM 637 N THR A 702 0.808 -4.370 -14.092 1.00 0.00 N ATOM 638 CA THR A 702 1.440 -4.229 -15.399 1.00 0.00 C ATOM 639 C THR A 702 0.489 -4.655 -16.512 1.00 0.00 C ATOM 640 O THR A 702 0.537 -4.124 -17.621 1.00 0.00 O ATOM 641 CB THR A 702 2.723 -5.060 -15.461 1.00 0.00 C ATOM 642 OG1 THR A 702 3.254 -5.063 -16.775 1.00 0.00 O ATOM 643 CG2 THR A 702 2.523 -6.501 -15.043 1.00 0.00 C ATOM 0 H THR A 702 0.978 -5.266 -13.636 1.00 0.00 H new ATOM 0 HA THR A 702 1.690 -3.178 -15.543 1.00 0.00 H new ATOM 0 HB THR A 702 3.409 -4.587 -14.758 1.00 0.00 H new ATOM 0 HG1 THR A 702 4.075 -5.598 -16.795 1.00 0.00 H new ATOM 0 HG21 THR A 702 3.471 -7.034 -15.110 1.00 0.00 H new ATOM 0 HG22 THR A 702 2.159 -6.535 -14.016 1.00 0.00 H new ATOM 0 HG23 THR A 702 1.794 -6.973 -15.702 1.00 0.00 H new ATOM 651 N LEU A 703 -0.376 -5.618 -16.208 1.00 0.00 N ATOM 652 CA LEU A 703 -1.339 -6.115 -17.184 1.00 0.00 C ATOM 653 C LEU A 703 -2.732 -5.557 -16.907 1.00 0.00 C ATOM 654 O LEU A 703 -3.509 -6.147 -16.157 1.00 0.00 O ATOM 655 CB LEU A 703 -1.375 -7.645 -17.165 1.00 0.00 C ATOM 656 CG LEU A 703 -1.608 -8.270 -15.786 1.00 0.00 C ATOM 657 CD1 LEU A 703 -2.577 -9.439 -15.886 1.00 0.00 C ATOM 658 CD2 LEU A 703 -0.289 -8.720 -15.174 1.00 0.00 C ATOM 0 H LEU A 703 -0.430 -6.069 -15.295 1.00 0.00 H new ATOM 0 HA LEU A 703 -1.023 -5.779 -18.172 1.00 0.00 H new ATOM 0 HB2 LEU A 703 -2.163 -7.983 -17.838 1.00 0.00 H new ATOM 0 HB3 LEU A 703 -0.432 -8.021 -17.563 1.00 0.00 H new ATOM 0 HG LEU A 703 -2.048 -7.514 -15.136 1.00 0.00 H new ATOM 0 HD11 LEU A 703 -2.730 -9.870 -14.897 1.00 0.00 H new ATOM 0 HD12 LEU A 703 -3.531 -9.088 -16.281 1.00 0.00 H new ATOM 0 HD13 LEU A 703 -2.165 -10.197 -16.552 1.00 0.00 H new ATOM 0 HD21 LEU A 703 -0.474 -9.161 -14.195 1.00 0.00 H new ATOM 0 HD22 LEU A 703 0.180 -9.460 -15.823 1.00 0.00 H new ATOM 0 HD23 LEU A 703 0.374 -7.861 -15.066 1.00 0.00 H new ATOM 670 N GLN A 704 -3.039 -4.418 -17.517 1.00 0.00 N ATOM 671 CA GLN A 704 -4.338 -3.780 -17.337 1.00 0.00 C ATOM 672 C GLN A 704 -4.886 -3.275 -18.668 1.00 0.00 C ATOM 673 O GLN A 704 -5.598 -2.271 -18.716 1.00 0.00 O ATOM 674 CB GLN A 704 -4.228 -2.621 -16.345 1.00 0.00 C ATOM 675 CG GLN A 704 -5.565 -2.185 -15.768 1.00 0.00 C ATOM 676 CD GLN A 704 -6.165 -3.222 -14.840 1.00 0.00 C ATOM 677 OE1 GLN A 704 -5.615 -3.514 -13.778 1.00 0.00 O ATOM 678 NE2 GLN A 704 -7.300 -3.786 -15.238 1.00 0.00 N ATOM 0 H GLN A 704 -2.406 -3.917 -18.141 1.00 0.00 H new ATOM 0 HA GLN A 704 -5.028 -4.525 -16.940 1.00 0.00 H new ATOM 0 HB2 GLN A 704 -3.568 -2.914 -15.529 1.00 0.00 H new ATOM 0 HB3 GLN A 704 -3.762 -1.771 -16.843 1.00 0.00 H new ATOM 0 HG2 GLN A 704 -5.434 -1.249 -15.225 1.00 0.00 H new ATOM 0 HG3 GLN A 704 -6.261 -1.986 -16.583 1.00 0.00 H new ATOM 0 HE21 GLN A 704 -7.721 -3.513 -16.126 1.00 0.00 H new ATOM 0 HE22 GLN A 704 -7.751 -4.492 -14.655 1.00 0.00 H new ATOM 687 N ALA A 705 -4.551 -3.975 -19.745 1.00 0.00 N ATOM 688 CA ALA A 705 -5.010 -3.597 -21.076 1.00 0.00 C ATOM 689 C ALA A 705 -6.174 -4.473 -21.526 1.00 0.00 C ATOM 690 O ALA A 705 -6.342 -4.738 -22.716 1.00 0.00 O ATOM 691 CB ALA A 705 -3.866 -3.685 -22.074 1.00 0.00 C ATOM 0 H ALA A 705 -3.963 -4.808 -19.723 1.00 0.00 H new ATOM 0 HA ALA A 705 -5.361 -2.566 -21.032 1.00 0.00 H new ATOM 0 HB1 ALA A 705 -4.224 -3.400 -23.063 1.00 0.00 H new ATOM 0 HB2 ALA A 705 -3.065 -3.011 -21.770 1.00 0.00 H new ATOM 0 HB3 ALA A 705 -3.488 -4.707 -22.105 1.00 0.00 H new ATOM 697 N GLN A 706 -6.976 -4.921 -20.565 1.00 0.00 N ATOM 698 CA GLN A 706 -8.125 -5.769 -20.862 1.00 0.00 C ATOM 699 C GLN A 706 -9.339 -5.347 -20.040 1.00 0.00 C ATOM 700 O GLN A 706 -10.324 -4.844 -20.582 1.00 0.00 O ATOM 701 CB GLN A 706 -7.790 -7.234 -20.581 1.00 0.00 C ATOM 702 CG GLN A 706 -6.725 -7.802 -21.505 1.00 0.00 C ATOM 703 CD GLN A 706 -6.789 -9.313 -21.609 1.00 0.00 C ATOM 704 OE1 GLN A 706 -7.029 -10.005 -20.620 1.00 0.00 O ATOM 705 NE2 GLN A 706 -6.574 -9.833 -22.812 1.00 0.00 N ATOM 0 H GLN A 706 -6.851 -4.711 -19.575 1.00 0.00 H new ATOM 0 HA GLN A 706 -8.366 -5.655 -21.919 1.00 0.00 H new ATOM 0 HB2 GLN A 706 -7.452 -7.329 -19.549 1.00 0.00 H new ATOM 0 HB3 GLN A 706 -8.697 -7.830 -20.676 1.00 0.00 H new ATOM 0 HG2 GLN A 706 -6.842 -7.368 -22.498 1.00 0.00 H new ATOM 0 HG3 GLN A 706 -5.740 -7.508 -21.142 1.00 0.00 H new ATOM 0 HE21 GLN A 706 -6.378 -9.221 -23.604 1.00 0.00 H new ATOM 0 HE22 GLN A 706 -6.604 -10.844 -22.943 1.00 0.00 H new ATOM 714 N GLN A 707 -9.261 -5.552 -18.730 1.00 0.00 N ATOM 715 CA GLN A 707 -10.354 -5.192 -17.833 1.00 0.00 C ATOM 716 C GLN A 707 -10.036 -3.906 -17.077 1.00 0.00 C ATOM 717 O GLN A 707 -10.927 -3.105 -16.794 1.00 0.00 O ATOM 718 CB GLN A 707 -10.622 -6.327 -16.842 1.00 0.00 C ATOM 719 CG GLN A 707 -11.011 -7.636 -17.509 1.00 0.00 C ATOM 720 CD GLN A 707 -10.553 -8.849 -16.724 1.00 0.00 C ATOM 721 OE1 GLN A 707 -9.882 -8.723 -15.700 1.00 0.00 O ATOM 722 NE2 GLN A 707 -10.912 -10.035 -17.202 1.00 0.00 N ATOM 0 H GLN A 707 -8.453 -5.965 -18.265 1.00 0.00 H new ATOM 0 HA GLN A 707 -11.247 -5.026 -18.436 1.00 0.00 H new ATOM 0 HB2 GLN A 707 -9.730 -6.488 -16.237 1.00 0.00 H new ATOM 0 HB3 GLN A 707 -11.418 -6.024 -16.162 1.00 0.00 H new ATOM 0 HG2 GLN A 707 -12.094 -7.672 -17.627 1.00 0.00 H new ATOM 0 HG3 GLN A 707 -10.580 -7.672 -18.510 1.00 0.00 H new ATOM 0 HE21 GLN A 707 -11.469 -10.094 -18.055 1.00 0.00 H new ATOM 0 HE22 GLN A 707 -10.631 -10.887 -16.717 1.00 0.00 H new TER 731 GLN A 707 HETATM 732 ZN ZN A 901 -2.216 7.645 5.008 1.00 0.00 ZN HETATM 733 ZN ZN A 902 -1.598 -3.405 -5.226 1.00 0.00 ZN