USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=11 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= -3.46! C(o=-4!,f=-6.4!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.512 X(o=-4,f=-4.3) USER MOD Single : A 659 SER OG : rot 180:sc= -0.0274 USER MOD Single : A 660 SER OG : rot 180:sc= -0.0537 USER MOD Single : A 662 SER OG : rot -72:sc= 0.36 USER MOD Single : A 665 ASN : amide:sc= 0.096 X(o=0.096,f=0) 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=-0.024) USER MOD Single : A 679 THR OG1 : rot 61:sc= 0.323 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.0153 USER MOD Single : A 685 SER OG : rot 180:sc=-0.00955 USER MOD Single : A 688 GLN : amide:sc= -0.812 K(o=-0.81,f=-2.9!) USER MOD Single : A 689 HIS : no HD1:sc= -0.117 K(o=-0.12,f=-0.68) USER MOD Single : A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 LYS NZ :NH3+ 159:sc= -0.375 (180deg=-1.17!) USER MOD Single : A 701 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.33) USER MOD Single : A 702 THR OG1 : rot 180:sc= -0.0305 USER MOD Single : A 704 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 706 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.075) USER MOD Single : A 707 GLN : amide:sc= -2.52! K(o=-2.5!,f=-0.00038) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 658 -8.653 -10.583 7.362 1.00 0.00 N ATOM 2 CA ASP A 658 -8.300 -9.262 7.868 1.00 0.00 C ATOM 3 C ASP A 658 -7.451 -9.371 9.130 1.00 0.00 C ATOM 4 O ASP A 658 -7.239 -10.464 9.655 1.00 0.00 O ATOM 5 CB ASP A 658 -9.564 -8.451 8.158 1.00 0.00 C ATOM 6 CG ASP A 658 -10.429 -8.267 6.927 1.00 0.00 C ATOM 7 OD1 ASP A 658 -10.917 -9.283 6.388 1.00 0.00 O ATOM 8 OD2 ASP A 658 -10.620 -7.108 6.503 1.00 0.00 O ATOM 0 HA ASP A 658 -7.716 -8.751 7.103 1.00 0.00 H new ATOM 0 HB2 ASP A 658 -10.143 -8.952 8.934 1.00 0.00 H new ATOM 0 HB3 ASP A 658 -9.283 -7.474 8.550 1.00 0.00 H new ATOM 13 N SER A 659 -6.966 -8.231 9.612 1.00 0.00 N ATOM 14 CA SER A 659 -6.140 -8.200 10.813 1.00 0.00 C ATOM 15 C SER A 659 -5.803 -6.766 11.206 1.00 0.00 C ATOM 16 O SER A 659 -6.175 -6.303 12.286 1.00 0.00 O ATOM 17 CB SER A 659 -4.852 -8.996 10.591 1.00 0.00 C ATOM 18 OG SER A 659 -4.166 -8.546 9.437 1.00 0.00 O ATOM 0 H SER A 659 -7.131 -7.317 9.189 1.00 0.00 H new ATOM 0 HA SER A 659 -6.707 -8.656 11.625 1.00 0.00 H new ATOM 0 HB2 SER A 659 -4.206 -8.898 11.463 1.00 0.00 H new ATOM 0 HB3 SER A 659 -5.089 -10.055 10.487 1.00 0.00 H new ATOM 0 HG SER A 659 -3.346 -9.070 9.319 1.00 0.00 H new ATOM 24 N SER A 660 -5.096 -6.065 10.324 1.00 0.00 N ATOM 25 CA SER A 660 -4.708 -4.683 10.581 1.00 0.00 C ATOM 26 C SER A 660 -5.685 -3.713 9.924 1.00 0.00 C ATOM 27 O SER A 660 -6.352 -4.052 8.947 1.00 0.00 O ATOM 28 CB SER A 660 -3.290 -4.425 10.066 1.00 0.00 C ATOM 29 OG SER A 660 -3.024 -3.036 9.980 1.00 0.00 O ATOM 0 H SER A 660 -4.781 -6.432 9.426 1.00 0.00 H new ATOM 0 HA SER A 660 -4.731 -4.519 11.658 1.00 0.00 H new ATOM 0 HB2 SER A 660 -2.567 -4.897 10.731 1.00 0.00 H new ATOM 0 HB3 SER A 660 -3.167 -4.884 9.085 1.00 0.00 H new ATOM 0 HG SER A 660 -2.112 -2.897 9.650 1.00 0.00 H new ATOM 35 N GLU A 661 -5.762 -2.502 10.468 1.00 0.00 N ATOM 36 CA GLU A 661 -6.657 -1.481 9.935 1.00 0.00 C ATOM 37 C GLU A 661 -6.023 -0.097 10.035 1.00 0.00 C ATOM 38 O GLU A 661 -6.659 0.861 10.475 1.00 0.00 O ATOM 39 CB GLU A 661 -7.993 -1.501 10.682 1.00 0.00 C ATOM 40 CG GLU A 661 -7.850 -1.352 12.188 1.00 0.00 C ATOM 41 CD GLU A 661 -9.186 -1.203 12.888 1.00 0.00 C ATOM 42 OE1 GLU A 661 -9.826 -2.237 13.173 1.00 0.00 O ATOM 43 OE2 GLU A 661 -9.593 -0.053 13.152 1.00 0.00 O ATOM 0 H GLU A 661 -5.216 -2.204 11.277 1.00 0.00 H new ATOM 0 HA GLU A 661 -6.836 -1.703 8.883 1.00 0.00 H new ATOM 0 HB2 GLU A 661 -8.623 -0.696 10.304 1.00 0.00 H new ATOM 0 HB3 GLU A 661 -8.507 -2.437 10.465 1.00 0.00 H new ATOM 0 HG2 GLU A 661 -7.330 -2.222 12.588 1.00 0.00 H new ATOM 0 HG3 GLU A 661 -7.231 -0.482 12.406 1.00 0.00 H new ATOM 50 N SER A 662 -4.765 0.000 9.621 1.00 0.00 N ATOM 51 CA SER A 662 -4.040 1.265 9.660 1.00 0.00 C ATOM 52 C SER A 662 -3.399 1.563 8.308 1.00 0.00 C ATOM 53 O SER A 662 -3.174 0.655 7.508 1.00 0.00 O ATOM 54 CB SER A 662 -2.968 1.231 10.750 1.00 0.00 C ATOM 55 OG SER A 662 -3.533 1.453 12.030 1.00 0.00 O ATOM 0 H SER A 662 -4.225 -0.783 9.254 1.00 0.00 H new ATOM 0 HA SER A 662 -4.753 2.058 9.888 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.461 0.266 10.736 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.213 1.991 10.546 1.00 0.00 H new ATOM 0 HG SER A 662 -3.800 2.392 12.111 1.00 0.00 H new ATOM 61 N CYS A 663 -3.108 2.835 8.056 1.00 0.00 N ATOM 62 CA CYS A 663 -2.495 3.244 6.797 1.00 0.00 C ATOM 63 C CYS A 663 -1.054 2.751 6.710 1.00 0.00 C ATOM 64 O CYS A 663 -0.261 2.949 7.631 1.00 0.00 O ATOM 65 CB CYS A 663 -2.534 4.766 6.665 1.00 0.00 C ATOM 66 SG CYS A 663 -2.076 5.385 5.029 1.00 0.00 S ATOM 0 H CYS A 663 -3.287 3.600 8.706 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.062 2.798 5.980 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.539 5.114 6.903 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.862 5.200 7.406 1.00 0.00 H new ATOM 71 N TRP A 664 -0.726 2.102 5.597 1.00 0.00 N ATOM 72 CA TRP A 664 0.616 1.567 5.383 1.00 0.00 C ATOM 73 C TRP A 664 1.689 2.647 5.532 1.00 0.00 C ATOM 74 O TRP A 664 2.862 2.336 5.732 1.00 0.00 O ATOM 75 CB TRP A 664 0.712 0.923 3.998 1.00 0.00 C ATOM 76 CG TRP A 664 -0.083 -0.342 3.877 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.253 -0.634 4.515 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.234 -1.485 3.074 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.684 -1.888 4.159 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.790 -2.432 3.275 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.281 -1.802 2.204 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.794 -3.670 2.638 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.275 -3.031 1.572 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.244 -3.952 1.792 1.00 0.00 C ATOM 0 H TRP A 664 -1.373 1.933 4.827 1.00 0.00 H new ATOM 0 HA TRP A 664 0.795 0.812 6.149 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.366 1.635 3.249 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.758 0.710 3.776 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.765 0.025 5.200 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.533 -2.341 4.498 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.081 -1.098 2.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.588 -4.383 2.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.079 -3.285 0.897 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.268 -4.905 1.284 1.00 0.00 H new ATOM 95 N ASN A 665 1.290 3.913 5.429 1.00 0.00 N ATOM 96 CA ASN A 665 2.229 5.024 5.550 1.00 0.00 C ATOM 97 C ASN A 665 1.969 5.826 6.826 1.00 0.00 C ATOM 98 O ASN A 665 2.840 5.939 7.688 1.00 0.00 O ATOM 99 CB ASN A 665 2.122 5.932 4.318 1.00 0.00 C ATOM 100 CG ASN A 665 2.784 7.283 4.516 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.007 7.405 4.441 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.974 8.305 4.769 1.00 0.00 N ATOM 0 H ASN A 665 0.324 4.194 5.262 1.00 0.00 H new ATOM 0 HA ASN A 665 3.239 4.618 5.609 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.579 5.432 3.464 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.070 6.082 4.074 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.360 9.239 4.910 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.966 8.156 4.822 1.00 0.00 H new ATOM 109 N CYS A 666 0.778 6.409 6.917 1.00 0.00 N ATOM 110 CA CYS A 666 0.412 7.239 8.062 1.00 0.00 C ATOM 111 C CYS A 666 0.635 6.537 9.396 1.00 0.00 C ATOM 112 O CYS A 666 1.129 7.147 10.343 1.00 0.00 O ATOM 113 CB CYS A 666 -1.042 7.692 7.955 1.00 0.00 C ATOM 114 SG CYS A 666 -1.327 8.947 6.690 1.00 0.00 S ATOM 0 H CYS A 666 0.048 6.322 6.210 1.00 0.00 H new ATOM 0 HA CYS A 666 1.071 8.107 8.036 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.667 6.825 7.740 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.362 8.084 8.920 1.00 0.00 H new ATOM 119 N GLY A 667 0.265 5.261 9.484 1.00 0.00 N ATOM 120 CA GLY A 667 0.439 4.534 10.728 1.00 0.00 C ATOM 121 C GLY A 667 -0.690 4.787 11.713 1.00 0.00 C ATOM 122 O GLY A 667 -0.701 4.228 12.809 1.00 0.00 O ATOM 0 H GLY A 667 -0.148 4.723 8.723 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.499 3.467 10.516 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.386 4.822 11.184 1.00 0.00 H new ATOM 126 N ARG A 668 -1.641 5.636 11.324 1.00 0.00 N ATOM 127 CA ARG A 668 -2.773 5.959 12.185 1.00 0.00 C ATOM 128 C ARG A 668 -4.017 5.184 11.767 1.00 0.00 C ATOM 129 O ARG A 668 -4.489 4.309 12.493 1.00 0.00 O ATOM 130 CB ARG A 668 -3.057 7.461 12.148 1.00 0.00 C ATOM 131 CG ARG A 668 -3.554 8.018 13.472 1.00 0.00 C ATOM 132 CD ARG A 668 -5.003 7.639 13.728 1.00 0.00 C ATOM 133 NE ARG A 668 -5.775 8.757 14.264 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.160 9.806 13.541 1.00 0.00 C ATOM 135 NH1 ARG A 668 -5.848 9.884 12.254 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.860 10.781 14.107 1.00 0.00 N ATOM 0 H ARG A 668 -1.648 6.110 10.421 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.514 5.670 13.204 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.147 7.988 11.860 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.800 7.663 11.376 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.930 7.642 14.283 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.456 9.104 13.471 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.458 7.297 12.798 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.041 6.804 14.427 1.00 0.00 H new ATOM 0 HE ARG A 668 -6.034 8.732 15.250 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -5.310 9.138 11.813 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -6.146 10.690 11.705 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -7.103 10.726 15.096 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -7.155 11.585 13.553 1.00 0.00 H new ATOM 150 N LYS A 669 -4.545 5.516 10.598 1.00 0.00 N ATOM 151 CA LYS A 669 -5.740 4.854 10.082 1.00 0.00 C ATOM 152 C LYS A 669 -5.789 4.913 8.558 1.00 0.00 C ATOM 153 O LYS A 669 -5.383 5.904 7.949 1.00 0.00 O ATOM 154 CB LYS A 669 -6.996 5.500 10.669 1.00 0.00 C ATOM 155 CG LYS A 669 -8.209 4.584 10.671 1.00 0.00 C ATOM 156 CD LYS A 669 -8.078 3.487 11.717 1.00 0.00 C ATOM 157 CE LYS A 669 -8.129 4.051 13.128 1.00 0.00 C ATOM 158 NZ LYS A 669 -9.386 3.676 13.832 1.00 0.00 N ATOM 0 H LYS A 669 -4.167 6.240 9.987 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.700 3.807 10.382 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.788 5.815 11.691 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.231 6.399 10.100 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.108 5.169 10.867 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.329 4.135 9.685 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.880 2.760 11.586 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -7.138 2.954 11.571 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -7.273 3.687 13.696 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -8.046 5.137 13.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -9.381 4.080 14.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.203 4.045 13.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -9.454 2.640 13.894 1.00 0.00 H new ATOM 172 N ALA A 670 -6.293 3.844 7.950 1.00 0.00 N ATOM 173 CA ALA A 670 -6.404 3.766 6.497 1.00 0.00 C ATOM 174 C ALA A 670 -7.839 4.040 6.045 1.00 0.00 C ATOM 175 O ALA A 670 -8.579 4.757 6.718 1.00 0.00 O ATOM 176 CB ALA A 670 -5.928 2.403 6.012 1.00 0.00 C ATOM 0 H ALA A 670 -6.632 3.017 8.442 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.768 4.533 6.055 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.014 2.353 4.927 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.887 2.257 6.301 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.542 1.622 6.461 1.00 0.00 H new ATOM 182 N SER A 671 -8.233 3.466 4.907 1.00 0.00 N ATOM 183 CA SER A 671 -9.583 3.656 4.380 1.00 0.00 C ATOM 184 C SER A 671 -9.714 3.042 2.989 1.00 0.00 C ATOM 185 O SER A 671 -10.570 2.189 2.753 1.00 0.00 O ATOM 186 CB SER A 671 -9.936 5.147 4.327 1.00 0.00 C ATOM 187 OG SER A 671 -11.112 5.418 5.069 1.00 0.00 O ATOM 0 H SER A 671 -7.637 2.867 4.335 1.00 0.00 H new ATOM 0 HA SER A 671 -10.279 3.152 5.051 1.00 0.00 H new ATOM 0 HB2 SER A 671 -9.108 5.734 4.724 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.077 5.454 3.291 1.00 0.00 H new ATOM 0 HG SER A 671 -11.315 6.375 5.021 1.00 0.00 H new ATOM 193 N GLU A 672 -8.862 3.484 2.072 1.00 0.00 N ATOM 194 CA GLU A 672 -8.885 2.979 0.703 1.00 0.00 C ATOM 195 C GLU A 672 -8.033 1.721 0.570 1.00 0.00 C ATOM 196 O GLU A 672 -7.116 1.491 1.358 1.00 0.00 O ATOM 197 CB GLU A 672 -8.387 4.051 -0.266 1.00 0.00 C ATOM 198 CG GLU A 672 -9.289 5.272 -0.339 1.00 0.00 C ATOM 199 CD GLU A 672 -9.427 5.812 -1.750 1.00 0.00 C ATOM 200 OE1 GLU A 672 -9.444 4.999 -2.698 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.516 7.048 -1.907 1.00 0.00 O ATOM 0 H GLU A 672 -8.147 4.190 2.250 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.915 2.724 0.455 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.388 4.365 0.035 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.297 3.616 -1.261 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.276 5.014 0.045 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.890 6.053 0.308 1.00 0.00 H new ATOM 208 N THR A 673 -8.351 0.908 -0.432 1.00 0.00 N ATOM 209 CA THR A 673 -7.627 -0.335 -0.676 1.00 0.00 C ATOM 210 C THR A 673 -7.242 -0.461 -2.147 1.00 0.00 C ATOM 211 O THR A 673 -8.021 -0.115 -3.035 1.00 0.00 O ATOM 212 CB THR A 673 -8.479 -1.534 -0.257 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.853 -1.431 1.105 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.776 -2.862 -0.441 1.00 0.00 C ATOM 0 H THR A 673 -9.108 1.088 -1.091 1.00 0.00 H new ATOM 0 HA THR A 673 -6.714 -0.318 -0.080 1.00 0.00 H new ATOM 0 HB THR A 673 -9.352 -1.510 -0.910 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.399 -2.206 1.354 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.436 -3.670 -0.125 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.518 -2.994 -1.492 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.867 -2.879 0.161 1.00 0.00 H new ATOM 222 N CYS A 674 -6.034 -0.960 -2.399 1.00 0.00 N ATOM 223 CA CYS A 674 -5.544 -1.134 -3.763 1.00 0.00 C ATOM 224 C CYS A 674 -6.571 -1.861 -4.626 1.00 0.00 C ATOM 225 O CYS A 674 -6.958 -2.991 -4.328 1.00 0.00 O ATOM 226 CB CYS A 674 -4.226 -1.908 -3.758 1.00 0.00 C ATOM 227 SG CYS A 674 -3.379 -1.932 -5.355 1.00 0.00 S ATOM 0 H CYS A 674 -5.377 -1.251 -1.675 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.376 -0.145 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.562 -1.469 -3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.421 -2.934 -3.446 1.00 0.00 H new ATOM 232 N SER A 675 -7.005 -1.209 -5.697 1.00 0.00 N ATOM 233 CA SER A 675 -7.982 -1.801 -6.603 1.00 0.00 C ATOM 234 C SER A 675 -7.323 -2.822 -7.531 1.00 0.00 C ATOM 235 O SER A 675 -8.007 -3.621 -8.171 1.00 0.00 O ATOM 236 CB SER A 675 -8.667 -0.711 -7.430 1.00 0.00 C ATOM 237 OG SER A 675 -9.164 0.323 -6.598 1.00 0.00 O ATOM 0 H SER A 675 -6.697 -0.273 -5.960 1.00 0.00 H new ATOM 0 HA SER A 675 -8.730 -2.317 -6.001 1.00 0.00 H new ATOM 0 HB2 SER A 675 -7.960 -0.296 -8.148 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.486 -1.146 -8.004 1.00 0.00 H new ATOM 0 HG SER A 675 -9.596 1.008 -7.150 1.00 0.00 H new ATOM 243 N GLY A 676 -5.996 -2.784 -7.605 1.00 0.00 N ATOM 244 CA GLY A 676 -5.274 -3.704 -8.466 1.00 0.00 C ATOM 245 C GLY A 676 -4.974 -5.035 -7.801 1.00 0.00 C ATOM 246 O GLY A 676 -4.900 -6.062 -8.477 1.00 0.00 O ATOM 0 H GLY A 676 -5.408 -2.133 -7.085 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.858 -3.880 -9.369 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.337 -3.241 -8.777 1.00 0.00 H new ATOM 250 N CYS A 677 -4.793 -5.032 -6.483 1.00 0.00 N ATOM 251 CA CYS A 677 -4.495 -6.267 -5.761 1.00 0.00 C ATOM 252 C CYS A 677 -5.451 -6.492 -4.587 1.00 0.00 C ATOM 253 O CYS A 677 -5.438 -7.557 -3.971 1.00 0.00 O ATOM 254 CB CYS A 677 -3.046 -6.261 -5.267 1.00 0.00 C ATOM 255 SG CYS A 677 -2.695 -5.020 -4.002 1.00 0.00 S ATOM 0 H CYS A 677 -4.846 -4.198 -5.898 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.634 -7.091 -6.460 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.807 -7.247 -4.868 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.385 -6.092 -6.118 1.00 0.00 H new ATOM 260 N ASN A 678 -6.281 -5.496 -4.277 1.00 0.00 N ATOM 261 CA ASN A 678 -7.236 -5.611 -3.178 1.00 0.00 C ATOM 262 C ASN A 678 -6.535 -5.941 -1.862 1.00 0.00 C ATOM 263 O ASN A 678 -7.131 -6.540 -0.967 1.00 0.00 O ATOM 264 CB ASN A 678 -8.277 -6.686 -3.493 1.00 0.00 C ATOM 265 CG ASN A 678 -9.335 -6.199 -4.465 1.00 0.00 C ATOM 266 OD1 ASN A 678 -10.051 -5.236 -4.189 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.440 -6.866 -5.608 1.00 0.00 N ATOM 0 H ASN A 678 -6.311 -4.604 -4.770 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.732 -4.647 -3.067 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.778 -7.560 -3.911 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.757 -7.006 -2.568 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.135 -6.586 -6.300 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -8.825 -7.658 -5.794 1.00 0.00 H new ATOM 274 N THR A 679 -5.268 -5.554 -1.752 1.00 0.00 N ATOM 275 CA THR A 679 -4.493 -5.820 -0.545 1.00 0.00 C ATOM 276 C THR A 679 -4.015 -4.526 0.106 1.00 0.00 C ATOM 277 O THR A 679 -4.383 -4.218 1.240 1.00 0.00 O ATOM 278 CB THR A 679 -3.292 -6.708 -0.874 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.710 -7.904 -1.507 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.480 -7.093 0.344 1.00 0.00 C ATOM 0 H THR A 679 -4.757 -5.057 -2.482 1.00 0.00 H new ATOM 0 HA THR A 679 -5.144 -6.336 0.161 1.00 0.00 H new ATOM 0 HB THR A 679 -2.664 -6.110 -1.535 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.166 -7.687 -2.347 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.644 -7.723 0.040 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.100 -6.193 0.827 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.111 -7.641 1.044 1.00 0.00 H new ATOM 288 N ALA A 680 -3.189 -3.773 -0.616 1.00 0.00 N ATOM 289 CA ALA A 680 -2.655 -2.513 -0.109 1.00 0.00 C ATOM 290 C ALA A 680 -3.761 -1.622 0.449 1.00 0.00 C ATOM 291 O ALA A 680 -4.842 -1.519 -0.133 1.00 0.00 O ATOM 292 CB ALA A 680 -1.889 -1.786 -1.206 1.00 0.00 C ATOM 0 H ALA A 680 -2.875 -4.015 -1.556 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.971 -2.743 0.708 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.496 -0.848 -0.815 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.064 -2.410 -1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.558 -1.579 -2.041 1.00 0.00 H new ATOM 298 N ARG A 681 -3.485 -0.982 1.581 1.00 0.00 N ATOM 299 CA ARG A 681 -4.456 -0.102 2.219 1.00 0.00 C ATOM 300 C ARG A 681 -3.859 1.279 2.468 1.00 0.00 C ATOM 301 O ARG A 681 -2.681 1.405 2.803 1.00 0.00 O ATOM 302 CB ARG A 681 -4.934 -0.707 3.540 1.00 0.00 C ATOM 303 CG ARG A 681 -6.385 -0.387 3.865 1.00 0.00 C ATOM 304 CD ARG A 681 -7.108 -1.596 4.435 1.00 0.00 C ATOM 305 NE ARG A 681 -8.508 -1.306 4.735 1.00 0.00 N ATOM 306 CZ ARG A 681 -8.915 -0.666 5.829 1.00 0.00 C ATOM 307 NH1 ARG A 681 -8.034 -0.246 6.727 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.208 -0.446 6.025 1.00 0.00 N ATOM 0 H ARG A 681 -2.596 -1.057 2.075 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.307 0.005 1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.809 -1.789 3.501 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.300 -0.342 4.348 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.426 0.434 4.581 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -6.895 -0.049 2.963 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.053 -2.420 3.723 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.603 -1.925 5.343 1.00 0.00 H new ATOM 0 HE ARG A 681 -9.215 -1.612 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.038 -0.413 6.581 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -8.352 0.244 7.563 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.890 -0.767 5.338 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -10.521 0.044 6.863 1.00 0.00 H new ATOM 322 N TYR A 682 -4.677 2.314 2.304 1.00 0.00 N ATOM 323 CA TYR A 682 -4.229 3.685 2.513 1.00 0.00 C ATOM 324 C TYR A 682 -5.379 4.560 3.001 1.00 0.00 C ATOM 325 O TYR A 682 -6.538 4.144 2.994 1.00 0.00 O ATOM 326 CB TYR A 682 -3.649 4.258 1.219 1.00 0.00 C ATOM 327 CG TYR A 682 -2.508 3.443 0.654 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.248 3.478 1.239 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.689 2.640 -0.465 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.202 2.735 0.725 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.649 1.893 -0.985 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.407 1.944 -0.386 1.00 0.00 C ATOM 333 OH TYR A 682 0.632 1.203 -0.901 1.00 0.00 O ATOM 0 H TYR A 682 -5.655 2.228 2.027 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.451 3.676 3.276 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.441 4.324 0.473 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.301 5.274 1.405 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.083 4.096 2.109 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.660 2.599 -0.937 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.771 2.774 1.191 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.807 1.273 -1.855 1.00 0.00 H new ATOM 0 HH TYR A 682 0.320 0.701 -1.682 1.00 0.00 H new ATOM 343 N CYS A 683 -5.047 5.774 3.428 1.00 0.00 N ATOM 344 CA CYS A 683 -6.049 6.712 3.923 1.00 0.00 C ATOM 345 C CYS A 683 -6.478 7.697 2.834 1.00 0.00 C ATOM 346 O CYS A 683 -7.499 8.373 2.968 1.00 0.00 O ATOM 347 CB CYS A 683 -5.511 7.474 5.136 1.00 0.00 C ATOM 348 SG CYS A 683 -4.250 8.707 4.738 1.00 0.00 S ATOM 0 H CYS A 683 -4.092 6.132 3.441 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.925 6.136 4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.342 7.970 5.637 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.093 6.759 5.844 1.00 0.00 H new ATOM 353 N GLY A 684 -5.695 7.781 1.761 1.00 0.00 N ATOM 354 CA GLY A 684 -6.023 8.697 0.681 1.00 0.00 C ATOM 355 C GLY A 684 -5.278 8.385 -0.602 1.00 0.00 C ATOM 356 O GLY A 684 -4.491 7.440 -0.662 1.00 0.00 O ATOM 0 H GLY A 684 -4.845 7.235 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.096 8.658 0.491 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.791 9.716 0.992 1.00 0.00 H new ATOM 360 N SER A 685 -5.532 9.184 -1.635 1.00 0.00 N ATOM 361 CA SER A 685 -4.890 8.998 -2.931 1.00 0.00 C ATOM 362 C SER A 685 -3.397 9.307 -2.861 1.00 0.00 C ATOM 363 O SER A 685 -2.580 8.599 -3.450 1.00 0.00 O ATOM 364 CB SER A 685 -5.556 9.885 -3.984 1.00 0.00 C ATOM 365 OG SER A 685 -5.323 11.257 -3.716 1.00 0.00 O ATOM 0 H SER A 685 -6.181 9.970 -1.598 1.00 0.00 H new ATOM 0 HA SER A 685 -5.008 7.952 -3.214 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.171 9.634 -4.972 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.629 9.692 -4.001 1.00 0.00 H new ATOM 0 HG SER A 685 -5.757 11.803 -4.404 1.00 0.00 H new ATOM 371 N PHE A 686 -3.045 10.371 -2.145 1.00 0.00 N ATOM 372 CA PHE A 686 -1.648 10.768 -2.011 1.00 0.00 C ATOM 373 C PHE A 686 -0.833 9.662 -1.347 1.00 0.00 C ATOM 374 O PHE A 686 0.252 9.314 -1.813 1.00 0.00 O ATOM 375 CB PHE A 686 -1.534 12.064 -1.204 1.00 0.00 C ATOM 376 CG PHE A 686 -2.014 11.940 0.214 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.365 12.036 0.514 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.116 11.730 1.248 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.809 11.924 1.818 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.554 11.618 2.554 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.902 11.715 2.840 1.00 0.00 C ATOM 0 H PHE A 686 -3.705 10.971 -1.651 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.247 10.941 -3.010 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.493 12.387 -1.198 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.107 12.844 -1.705 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.078 12.200 -0.280 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.061 11.653 1.031 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.864 12.000 2.038 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.843 11.455 3.350 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.246 11.628 3.860 1.00 0.00 H new ATOM 391 N CYS A 687 -1.363 9.114 -0.261 1.00 0.00 N ATOM 392 CA CYS A 687 -0.687 8.046 0.463 1.00 0.00 C ATOM 393 C CYS A 687 -0.468 6.835 -0.436 1.00 0.00 C ATOM 394 O CYS A 687 0.575 6.186 -0.377 1.00 0.00 O ATOM 395 CB CYS A 687 -1.493 7.641 1.696 1.00 0.00 C ATOM 396 SG CYS A 687 -1.064 8.568 3.186 1.00 0.00 S ATOM 0 H CYS A 687 -2.260 9.392 0.138 1.00 0.00 H new ATOM 0 HA CYS A 687 0.285 8.420 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.554 7.779 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.341 6.578 1.885 1.00 0.00 H new ATOM 401 N GLN A 688 -1.455 6.544 -1.275 1.00 0.00 N ATOM 402 CA GLN A 688 -1.365 5.418 -2.195 1.00 0.00 C ATOM 403 C GLN A 688 -0.321 5.696 -3.271 1.00 0.00 C ATOM 404 O GLN A 688 0.374 4.788 -3.725 1.00 0.00 O ATOM 405 CB GLN A 688 -2.724 5.146 -2.841 1.00 0.00 C ATOM 406 CG GLN A 688 -2.798 3.809 -3.560 1.00 0.00 C ATOM 407 CD GLN A 688 -4.178 3.184 -3.484 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.984 3.532 -2.622 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.455 2.253 -4.390 1.00 0.00 N ATOM 0 H GLN A 688 -2.326 7.072 -1.337 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.063 4.535 -1.631 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.496 5.179 -2.072 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.946 5.943 -3.550 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -2.522 3.947 -4.605 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.069 3.125 -3.125 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.756 1.996 -5.087 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.367 1.796 -4.389 1.00 0.00 H new ATOM 418 N HIS A 689 -0.214 6.960 -3.671 1.00 0.00 N ATOM 419 CA HIS A 689 0.748 7.361 -4.691 1.00 0.00 C ATOM 420 C HIS A 689 2.170 7.317 -4.144 1.00 0.00 C ATOM 421 O HIS A 689 3.099 6.897 -4.835 1.00 0.00 O ATOM 422 CB HIS A 689 0.428 8.769 -5.198 1.00 0.00 C ATOM 423 CG HIS A 689 -0.872 8.859 -5.938 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.701 7.775 -6.138 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.485 9.912 -6.527 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.766 8.157 -6.819 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.660 9.450 -7.067 1.00 0.00 N ATOM 0 H HIS A 689 -0.782 7.724 -3.304 1.00 0.00 H new ATOM 0 HA HIS A 689 0.675 6.658 -5.521 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.402 9.454 -4.351 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.233 9.102 -5.853 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.118 10.927 -6.565 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.584 7.521 -7.122 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.340 10.014 -7.577 1.00 0.00 H new ATOM 436 N LYS A 690 2.336 7.749 -2.897 1.00 0.00 N ATOM 437 CA LYS A 690 3.646 7.753 -2.257 1.00 0.00 C ATOM 438 C LYS A 690 4.159 6.328 -2.079 1.00 0.00 C ATOM 439 O LYS A 690 5.339 6.049 -2.293 1.00 0.00 O ATOM 440 CB LYS A 690 3.575 8.460 -0.901 1.00 0.00 C ATOM 441 CG LYS A 690 4.099 9.887 -0.932 1.00 0.00 C ATOM 442 CD LYS A 690 4.728 10.278 0.395 1.00 0.00 C ATOM 443 CE LYS A 690 5.786 11.354 0.214 1.00 0.00 C ATOM 444 NZ LYS A 690 6.214 11.938 1.516 1.00 0.00 N ATOM 0 H LYS A 690 1.579 8.101 -2.310 1.00 0.00 H new ATOM 0 HA LYS A 690 4.340 8.295 -2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.540 8.469 -0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.147 7.887 -0.171 1.00 0.00 H new ATOM 0 HG2 LYS A 690 4.836 9.988 -1.729 1.00 0.00 H new ATOM 0 HG3 LYS A 690 3.282 10.571 -1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 690 3.954 10.637 1.074 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.176 9.400 0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 690 6.651 10.930 -0.295 1.00 0.00 H new ATOM 0 HE3 LYS A 690 5.394 12.144 -0.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 6.936 12.668 1.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 5.394 12.365 1.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 6.612 11.189 2.118 1.00 0.00 H new ATOM 458 N ASP A 691 3.262 5.430 -1.690 1.00 0.00 N ATOM 459 CA ASP A 691 3.615 4.030 -1.486 1.00 0.00 C ATOM 460 C ASP A 691 3.499 3.243 -2.789 1.00 0.00 C ATOM 461 O ASP A 691 4.050 2.151 -2.917 1.00 0.00 O ATOM 462 CB ASP A 691 2.714 3.405 -0.419 1.00 0.00 C ATOM 463 CG ASP A 691 2.926 4.024 0.950 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.192 5.242 1.016 1.00 0.00 O ATOM 465 OD2 ASP A 691 2.825 3.290 1.955 1.00 0.00 O ATOM 0 H ASP A 691 2.282 5.647 -1.509 1.00 0.00 H new ATOM 0 HA ASP A 691 4.650 3.989 -1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.671 3.525 -0.712 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.908 2.334 -0.365 1.00 0.00 H new ATOM 470 N TRP A 692 2.768 3.799 -3.751 1.00 0.00 N ATOM 471 CA TRP A 692 2.562 3.152 -5.042 1.00 0.00 C ATOM 472 C TRP A 692 3.888 2.755 -5.693 1.00 0.00 C ATOM 473 O TRP A 692 4.019 1.643 -6.204 1.00 0.00 O ATOM 474 CB TRP A 692 1.761 4.088 -5.959 1.00 0.00 C ATOM 475 CG TRP A 692 2.063 3.946 -7.424 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.367 4.954 -8.288 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.091 2.737 -8.191 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.582 4.452 -9.547 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.418 3.092 -9.516 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.871 1.389 -7.891 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.532 2.149 -10.534 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.984 0.454 -8.903 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.312 0.837 -10.211 1.00 0.00 C ATOM 0 H TRP A 692 2.305 4.703 -3.659 1.00 0.00 H new ATOM 0 HA TRP A 692 1.998 2.233 -4.883 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.698 3.905 -5.802 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.954 5.118 -5.661 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.430 5.999 -8.021 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.824 5.002 -10.371 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.617 1.084 -6.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.785 2.442 -11.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.817 -0.590 -8.682 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.393 0.082 -10.979 1.00 0.00 H new ATOM 494 N GLU A 693 4.866 3.657 -5.685 1.00 0.00 N ATOM 495 CA GLU A 693 6.159 3.359 -6.296 1.00 0.00 C ATOM 496 C GLU A 693 6.772 2.102 -5.681 1.00 0.00 C ATOM 497 O GLU A 693 7.204 1.200 -6.396 1.00 0.00 O ATOM 498 CB GLU A 693 7.112 4.546 -6.127 1.00 0.00 C ATOM 499 CG GLU A 693 7.553 5.162 -7.445 1.00 0.00 C ATOM 500 CD GLU A 693 7.848 6.644 -7.326 1.00 0.00 C ATOM 501 OE1 GLU A 693 8.530 7.037 -6.357 1.00 0.00 O ATOM 502 OE2 GLU A 693 7.398 7.411 -8.203 1.00 0.00 O ATOM 0 H GLU A 693 4.791 4.586 -5.270 1.00 0.00 H new ATOM 0 HA GLU A 693 6.001 3.181 -7.360 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.624 5.311 -5.523 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.993 4.219 -5.575 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.444 4.646 -7.803 1.00 0.00 H new ATOM 0 HG3 GLU A 693 6.774 5.009 -8.192 1.00 0.00 H new ATOM 509 N LYS A 694 6.777 2.037 -4.354 1.00 0.00 N ATOM 510 CA LYS A 694 7.300 0.874 -3.643 1.00 0.00 C ATOM 511 C LYS A 694 6.361 -0.318 -3.805 1.00 0.00 C ATOM 512 O LYS A 694 6.798 -1.466 -3.877 1.00 0.00 O ATOM 513 CB LYS A 694 7.505 1.193 -2.160 1.00 0.00 C ATOM 514 CG LYS A 694 6.215 1.469 -1.404 1.00 0.00 C ATOM 515 CD LYS A 694 6.431 1.414 0.100 1.00 0.00 C ATOM 516 CE LYS A 694 5.121 1.224 0.846 1.00 0.00 C ATOM 517 NZ LYS A 694 4.316 0.105 0.281 1.00 0.00 N ATOM 0 H LYS A 694 6.424 2.777 -3.747 1.00 0.00 H new ATOM 0 HA LYS A 694 8.267 0.616 -4.076 1.00 0.00 H new ATOM 0 HB2 LYS A 694 8.020 0.357 -1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 694 8.159 2.061 -2.072 1.00 0.00 H new ATOM 0 HG2 LYS A 694 5.831 2.450 -1.682 1.00 0.00 H new ATOM 0 HG3 LYS A 694 5.459 0.738 -1.692 1.00 0.00 H new ATOM 0 HD2 LYS A 694 7.110 0.596 0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 694 6.910 2.335 0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 694 5.328 1.027 1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 694 4.541 2.146 0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 3.635 -0.227 0.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 3.803 0.437 -0.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 4.948 -0.677 0.016 1.00 0.00 H new ATOM 531 N HIS A 695 5.064 -0.029 -3.833 1.00 0.00 N ATOM 532 CA HIS A 695 4.037 -1.057 -3.953 1.00 0.00 C ATOM 533 C HIS A 695 4.190 -1.885 -5.226 1.00 0.00 C ATOM 534 O HIS A 695 3.839 -3.065 -5.251 1.00 0.00 O ATOM 535 CB HIS A 695 2.651 -0.413 -3.919 1.00 0.00 C ATOM 536 CG HIS A 695 1.537 -1.397 -3.755 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.612 -2.519 -2.960 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.296 -1.409 -4.305 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.442 -3.164 -3.050 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.392 -2.532 -3.853 1.00 0.00 N ATOM 0 H HIS A 695 4.697 0.921 -3.773 1.00 0.00 H new ATOM 0 HA HIS A 695 4.155 -1.734 -3.107 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.613 0.305 -3.100 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.497 0.147 -4.841 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.416 -2.807 -2.402 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.095 -0.666 -4.985 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.211 -4.083 -2.532 1.00 0.00 H new ATOM 548 N HIS A 696 4.705 -1.268 -6.286 1.00 0.00 N ATOM 549 CA HIS A 696 4.887 -1.961 -7.558 1.00 0.00 C ATOM 550 C HIS A 696 5.872 -3.128 -7.433 1.00 0.00 C ATOM 551 O HIS A 696 5.990 -3.945 -8.346 1.00 0.00 O ATOM 552 CB HIS A 696 5.354 -0.976 -8.640 1.00 0.00 C ATOM 553 CG HIS A 696 6.844 -0.823 -8.738 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.688 -0.932 -7.652 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.639 -0.570 -9.805 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.935 -0.752 -8.047 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.933 -0.531 -9.347 1.00 0.00 N ATOM 0 H HIS A 696 5.003 -0.292 -6.290 1.00 0.00 H new ATOM 0 HA HIS A 696 3.922 -2.377 -7.849 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.971 -1.307 -9.605 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.913 0.001 -8.440 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.316 -0.426 -10.825 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.809 -0.781 -7.413 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.759 -0.359 -9.920 1.00 0.00 H new ATOM 566 N HIS A 697 6.569 -3.211 -6.302 1.00 0.00 N ATOM 567 CA HIS A 697 7.528 -4.286 -6.074 1.00 0.00 C ATOM 568 C HIS A 697 6.812 -5.602 -5.783 1.00 0.00 C ATOM 569 O HIS A 697 7.315 -6.677 -6.112 1.00 0.00 O ATOM 570 CB HIS A 697 8.457 -3.932 -4.913 1.00 0.00 C ATOM 571 CG HIS A 697 9.628 -3.092 -5.318 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.445 -3.403 -6.384 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.118 -1.943 -4.794 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.388 -2.485 -6.496 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.210 -1.588 -5.544 1.00 0.00 N ATOM 0 H HIS A 697 6.487 -2.548 -5.531 1.00 0.00 H new ATOM 0 HA HIS A 697 8.121 -4.407 -6.981 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.886 -3.402 -4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.821 -4.852 -4.456 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.723 -1.407 -3.944 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.171 -2.471 -7.240 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.791 -0.764 -5.391 1.00 0.00 H new ATOM 584 N ILE A 698 5.642 -5.513 -5.155 1.00 0.00 N ATOM 585 CA ILE A 698 4.869 -6.703 -4.813 1.00 0.00 C ATOM 586 C ILE A 698 3.503 -6.713 -5.500 1.00 0.00 C ATOM 587 O ILE A 698 2.719 -7.645 -5.314 1.00 0.00 O ATOM 588 CB ILE A 698 4.659 -6.814 -3.291 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.909 -5.587 -2.763 1.00 0.00 C ATOM 590 CG2 ILE A 698 5.996 -6.972 -2.582 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.503 -5.896 -2.297 1.00 0.00 C ATOM 0 H ILE A 698 5.210 -4.633 -4.874 1.00 0.00 H new ATOM 0 HA ILE A 698 5.448 -7.556 -5.166 1.00 0.00 H new ATOM 0 HB ILE A 698 4.055 -7.698 -3.087 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.471 -5.155 -1.935 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.866 -4.831 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.831 -7.049 -1.507 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.493 -7.874 -2.939 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.624 -6.106 -2.791 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.030 -4.983 -1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 698 1.925 -6.300 -3.128 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.540 -6.629 -1.491 1.00 0.00 H new ATOM 603 N CYS A 699 3.216 -5.681 -6.289 1.00 0.00 N ATOM 604 CA CYS A 699 1.939 -5.590 -6.989 1.00 0.00 C ATOM 605 C CYS A 699 2.103 -5.907 -8.471 1.00 0.00 C ATOM 606 O CYS A 699 3.212 -5.866 -9.006 1.00 0.00 O ATOM 607 CB CYS A 699 1.338 -4.193 -6.819 1.00 0.00 C ATOM 608 SG CYS A 699 -0.443 -4.112 -7.124 1.00 0.00 S ATOM 0 H CYS A 699 3.848 -4.899 -6.459 1.00 0.00 H new ATOM 0 HA CYS A 699 1.264 -6.326 -6.552 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.538 -3.844 -5.806 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.844 -3.507 -7.498 1.00 0.00 H new ATOM 613 N GLY A 700 0.992 -6.224 -9.129 1.00 0.00 N ATOM 614 CA GLY A 700 1.034 -6.543 -10.544 1.00 0.00 C ATOM 615 C GLY A 700 0.357 -5.488 -11.396 1.00 0.00 C ATOM 616 O GLY A 700 -0.179 -5.791 -12.462 1.00 0.00 O ATOM 0 H GLY A 700 0.064 -6.266 -8.708 1.00 0.00 H new ATOM 0 HA2 GLY A 700 2.072 -6.649 -10.859 1.00 0.00 H new ATOM 0 HA3 GLY A 700 0.551 -7.506 -10.711 1.00 0.00 H new ATOM 620 N GLN A 701 0.381 -4.246 -10.925 1.00 0.00 N ATOM 621 CA GLN A 701 -0.236 -3.141 -11.651 1.00 0.00 C ATOM 622 C GLN A 701 0.542 -2.827 -12.926 1.00 0.00 C ATOM 623 O GLN A 701 1.773 -2.826 -12.930 1.00 0.00 O ATOM 624 CB GLN A 701 -0.309 -1.898 -10.762 1.00 0.00 C ATOM 625 CG GLN A 701 -1.701 -1.621 -10.216 1.00 0.00 C ATOM 626 CD GLN A 701 -1.695 -0.604 -9.093 1.00 0.00 C ATOM 627 OE1 GLN A 701 -1.482 0.588 -9.319 1.00 0.00 O ATOM 628 NE2 GLN A 701 -1.930 -1.070 -7.872 1.00 0.00 N ATOM 0 H GLN A 701 0.821 -3.979 -10.044 1.00 0.00 H new ATOM 0 HA GLN A 701 -1.247 -3.439 -11.929 1.00 0.00 H new ATOM 0 HB2 GLN A 701 0.382 -2.017 -9.928 1.00 0.00 H new ATOM 0 HB3 GLN A 701 0.027 -1.033 -11.333 1.00 0.00 H new ATOM 0 HG2 GLN A 701 -2.339 -1.261 -11.023 1.00 0.00 H new ATOM 0 HG3 GLN A 701 -2.138 -2.552 -9.855 1.00 0.00 H new ATOM 0 HE21 GLN A 701 -2.102 -2.065 -7.730 1.00 0.00 H new ATOM 0 HE22 GLN A 701 -1.939 -0.433 -7.076 1.00 0.00 H new ATOM 637 N THR A 702 -0.185 -2.561 -14.006 1.00 0.00 N ATOM 638 CA THR A 702 0.435 -2.245 -15.288 1.00 0.00 C ATOM 639 C THR A 702 -0.373 -1.193 -16.039 1.00 0.00 C ATOM 640 O THR A 702 -1.430 -1.489 -16.596 1.00 0.00 O ATOM 641 CB THR A 702 0.567 -3.509 -16.139 1.00 0.00 C ATOM 642 OG1 THR A 702 0.962 -4.611 -15.343 1.00 0.00 O ATOM 643 CG2 THR A 702 1.572 -3.370 -17.263 1.00 0.00 C ATOM 0 H THR A 702 -1.205 -2.558 -14.019 1.00 0.00 H new ATOM 0 HA THR A 702 1.429 -1.841 -15.093 1.00 0.00 H new ATOM 0 HB THR A 702 -0.420 -3.670 -16.573 1.00 0.00 H new ATOM 0 HG1 THR A 702 1.039 -5.410 -15.905 1.00 0.00 H new ATOM 0 HG21 THR A 702 1.617 -4.301 -17.828 1.00 0.00 H new ATOM 0 HG22 THR A 702 1.268 -2.559 -17.925 1.00 0.00 H new ATOM 0 HG23 THR A 702 2.555 -3.150 -16.847 1.00 0.00 H new ATOM 651 N LEU A 703 0.131 0.037 -16.050 1.00 0.00 N ATOM 652 CA LEU A 703 -0.544 1.134 -16.734 1.00 0.00 C ATOM 653 C LEU A 703 0.418 1.878 -17.653 1.00 0.00 C ATOM 654 O LEU A 703 1.609 1.569 -17.701 1.00 0.00 O ATOM 655 CB LEU A 703 -1.147 2.103 -15.716 1.00 0.00 C ATOM 656 CG LEU A 703 -0.254 2.418 -14.515 1.00 0.00 C ATOM 657 CD1 LEU A 703 0.738 3.518 -14.862 1.00 0.00 C ATOM 658 CD2 LEU A 703 -1.097 2.820 -13.314 1.00 0.00 C ATOM 0 H LEU A 703 1.004 0.299 -15.593 1.00 0.00 H new ATOM 0 HA LEU A 703 -1.344 0.712 -17.342 1.00 0.00 H new ATOM 0 HB2 LEU A 703 -1.389 3.036 -16.224 1.00 0.00 H new ATOM 0 HB3 LEU A 703 -2.086 1.686 -15.352 1.00 0.00 H new ATOM 0 HG LEU A 703 0.305 1.519 -14.257 1.00 0.00 H new ATOM 0 HD11 LEU A 703 1.365 3.729 -13.996 1.00 0.00 H new ATOM 0 HD12 LEU A 703 1.364 3.194 -15.693 1.00 0.00 H new ATOM 0 HD13 LEU A 703 0.196 4.420 -15.146 1.00 0.00 H new ATOM 0 HD21 LEU A 703 -0.445 3.040 -12.469 1.00 0.00 H new ATOM 0 HD22 LEU A 703 -1.683 3.705 -13.561 1.00 0.00 H new ATOM 0 HD23 LEU A 703 -1.768 2.003 -13.051 1.00 0.00 H new ATOM 670 N GLN A 704 -0.105 2.859 -18.381 1.00 0.00 N ATOM 671 CA GLN A 704 0.709 3.648 -19.299 1.00 0.00 C ATOM 672 C GLN A 704 1.686 4.535 -18.532 1.00 0.00 C ATOM 673 O GLN A 704 1.596 4.665 -17.312 1.00 0.00 O ATOM 674 CB GLN A 704 -0.184 4.506 -20.198 1.00 0.00 C ATOM 675 CG GLN A 704 -0.361 3.940 -21.597 1.00 0.00 C ATOM 676 CD GLN A 704 -0.296 5.009 -22.671 1.00 0.00 C ATOM 677 OE1 GLN A 704 -0.755 6.134 -22.472 1.00 0.00 O ATOM 678 NE2 GLN A 704 0.276 4.662 -23.818 1.00 0.00 N ATOM 0 H GLN A 704 -1.089 3.127 -18.353 1.00 0.00 H new ATOM 0 HA GLN A 704 1.282 2.961 -19.921 1.00 0.00 H new ATOM 0 HB2 GLN A 704 -1.163 4.610 -19.731 1.00 0.00 H new ATOM 0 HB3 GLN A 704 0.242 5.507 -20.271 1.00 0.00 H new ATOM 0 HG2 GLN A 704 0.412 3.195 -21.784 1.00 0.00 H new ATOM 0 HG3 GLN A 704 -1.320 3.426 -21.658 1.00 0.00 H new ATOM 0 HE21 GLN A 704 0.643 3.718 -23.940 1.00 0.00 H new ATOM 0 HE22 GLN A 704 0.348 5.339 -24.577 1.00 0.00 H new ATOM 687 N ALA A 705 2.620 5.142 -19.258 1.00 0.00 N ATOM 688 CA ALA A 705 3.613 6.017 -18.648 1.00 0.00 C ATOM 689 C ALA A 705 4.416 6.760 -19.711 1.00 0.00 C ATOM 690 O ALA A 705 4.920 6.155 -20.657 1.00 0.00 O ATOM 691 CB ALA A 705 4.541 5.214 -17.748 1.00 0.00 C ATOM 0 H ALA A 705 2.709 5.043 -20.269 1.00 0.00 H new ATOM 0 HA ALA A 705 3.088 6.757 -18.043 1.00 0.00 H new ATOM 0 HB1 ALA A 705 5.278 5.880 -17.299 1.00 0.00 H new ATOM 0 HB2 ALA A 705 3.959 4.733 -16.962 1.00 0.00 H new ATOM 0 HB3 ALA A 705 5.052 4.453 -18.338 1.00 0.00 H new ATOM 697 N GLN A 706 4.531 8.074 -19.547 1.00 0.00 N ATOM 698 CA GLN A 706 5.272 8.900 -20.493 1.00 0.00 C ATOM 699 C GLN A 706 6.731 8.458 -20.574 1.00 0.00 C ATOM 700 O GLN A 706 7.306 8.378 -21.660 1.00 0.00 O ATOM 701 CB GLN A 706 5.196 10.373 -20.087 1.00 0.00 C ATOM 702 CG GLN A 706 4.019 11.112 -20.703 1.00 0.00 C ATOM 703 CD GLN A 706 3.000 11.554 -19.668 1.00 0.00 C ATOM 704 OE1 GLN A 706 1.800 11.335 -19.830 1.00 0.00 O ATOM 705 NE2 GLN A 706 3.477 12.180 -18.599 1.00 0.00 N ATOM 0 H GLN A 706 4.121 8.589 -18.768 1.00 0.00 H new ATOM 0 HA GLN A 706 4.818 8.778 -21.476 1.00 0.00 H new ATOM 0 HB2 GLN A 706 5.128 10.439 -19.001 1.00 0.00 H new ATOM 0 HB3 GLN A 706 6.121 10.871 -20.380 1.00 0.00 H new ATOM 0 HG2 GLN A 706 4.385 11.985 -21.243 1.00 0.00 H new ATOM 0 HG3 GLN A 706 3.532 10.467 -21.434 1.00 0.00 H new ATOM 0 HE21 GLN A 706 4.480 12.340 -18.507 1.00 0.00 H new ATOM 0 HE22 GLN A 706 2.840 12.501 -17.870 1.00 0.00 H new ATOM 714 N GLN A 707 7.322 8.171 -19.419 1.00 0.00 N ATOM 715 CA GLN A 707 8.713 7.737 -19.360 1.00 0.00 C ATOM 716 C GLN A 707 8.912 6.441 -20.139 1.00 0.00 C ATOM 717 O GLN A 707 8.652 5.352 -19.627 1.00 0.00 O ATOM 718 CB GLN A 707 9.147 7.543 -17.906 1.00 0.00 C ATOM 719 CG GLN A 707 8.322 6.510 -17.156 1.00 0.00 C ATOM 720 CD GLN A 707 7.971 6.953 -15.749 1.00 0.00 C ATOM 721 OE1 GLN A 707 8.846 7.312 -14.963 1.00 0.00 O ATOM 722 NE2 GLN A 707 6.683 6.929 -15.425 1.00 0.00 N ATOM 0 H GLN A 707 6.860 8.231 -18.512 1.00 0.00 H new ATOM 0 HA GLN A 707 9.329 8.512 -19.816 1.00 0.00 H new ATOM 0 HB2 GLN A 707 10.195 7.243 -17.886 1.00 0.00 H new ATOM 0 HB3 GLN A 707 9.079 8.498 -17.385 1.00 0.00 H new ATOM 0 HG2 GLN A 707 7.404 6.312 -17.710 1.00 0.00 H new ATOM 0 HG3 GLN A 707 8.876 5.572 -17.110 1.00 0.00 H new ATOM 0 HE21 GLN A 707 5.991 6.624 -16.109 1.00 0.00 H new ATOM 0 HE22 GLN A 707 6.386 7.216 -14.492 1.00 0.00 H new TER 731 GLN A 707 HETATM 732 ZN ZN A 901 -2.224 7.672 4.990 1.00 0.00 ZN HETATM 733 ZN ZN A 902 -1.603 -3.387 -5.248 1.00 0.00 ZN