USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=10 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= -3.49! C(o=-4!,f=-6.4!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.53 X(o=-4,f=-4.4) USER MOD Single : A 659 SER OG : rot 180:sc= 0 USER MOD Single : A 660 SER OG : rot 180:sc= 0 USER MOD Single : A 662 SER OG : rot 180:sc= 0 USER MOD Single : A 665 ASN : amide:sc= 0.093 X(o=0.093,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 140:sc= -1.63 USER MOD Single : A 675 SER OG : rot 180:sc= 0.0145 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 679 THR OG1 : rot 62:sc= 0.371 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.134 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -0.011 K(o=-0.011,f=-1.2) USER MOD Single : A 689 HIS : no HD1:sc= -0.0601 X(o=-0.06,f=-0.049) USER MOD Single : A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 701 GLN : amide:sc= -0.0736 K(o=-0.074,f=-0.82) USER MOD Single : A 702 THR OG1 : rot 180:sc= 0 USER MOD Single : A 704 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 706 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 707 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 658 -0.492 -8.415 12.882 1.00 0.00 N ATOM 2 CA ASP A 658 -1.869 -8.566 13.338 1.00 0.00 C ATOM 3 C ASP A 658 -2.838 -7.873 12.386 1.00 0.00 C ATOM 4 O ASP A 658 -2.479 -6.906 11.715 1.00 0.00 O ATOM 5 CB ASP A 658 -2.025 -7.994 14.749 1.00 0.00 C ATOM 6 CG ASP A 658 -2.989 -8.801 15.596 1.00 0.00 C ATOM 7 OD1 ASP A 658 -4.158 -8.952 15.183 1.00 0.00 O ATOM 8 OD2 ASP A 658 -2.576 -9.280 16.674 1.00 0.00 O ATOM 0 HA ASP A 658 -2.105 -9.630 13.355 1.00 0.00 H new ATOM 0 HB2 ASP A 658 -1.051 -7.968 15.237 1.00 0.00 H new ATOM 0 HB3 ASP A 658 -2.377 -6.964 14.684 1.00 0.00 H new ATOM 13 N SER A 659 -4.067 -8.374 12.334 1.00 0.00 N ATOM 14 CA SER A 659 -5.088 -7.802 11.463 1.00 0.00 C ATOM 15 C SER A 659 -5.517 -6.425 11.958 1.00 0.00 C ATOM 16 O SER A 659 -6.119 -6.296 13.024 1.00 0.00 O ATOM 17 CB SER A 659 -6.303 -8.730 11.389 1.00 0.00 C ATOM 18 OG SER A 659 -7.370 -8.117 10.687 1.00 0.00 O ATOM 0 H SER A 659 -4.381 -9.174 12.884 1.00 0.00 H new ATOM 0 HA SER A 659 -4.660 -7.693 10.467 1.00 0.00 H new ATOM 0 HB2 SER A 659 -6.025 -9.660 10.894 1.00 0.00 H new ATOM 0 HB3 SER A 659 -6.628 -8.990 12.396 1.00 0.00 H new ATOM 0 HG SER A 659 -8.134 -8.730 10.652 1.00 0.00 H new ATOM 24 N SER A 660 -5.202 -5.397 11.176 1.00 0.00 N ATOM 25 CA SER A 660 -5.553 -4.029 11.535 1.00 0.00 C ATOM 26 C SER A 660 -5.815 -3.190 10.287 1.00 0.00 C ATOM 27 O SER A 660 -5.310 -3.492 9.207 1.00 0.00 O ATOM 28 CB SER A 660 -4.438 -3.393 12.368 1.00 0.00 C ATOM 29 OG SER A 660 -4.758 -3.410 13.748 1.00 0.00 O ATOM 0 H SER A 660 -4.704 -5.486 10.290 1.00 0.00 H new ATOM 0 HA SER A 660 -6.466 -4.059 12.130 1.00 0.00 H new ATOM 0 HB2 SER A 660 -3.504 -3.930 12.202 1.00 0.00 H new ATOM 0 HB3 SER A 660 -4.277 -2.366 12.042 1.00 0.00 H new ATOM 0 HG SER A 660 -4.029 -3.000 14.258 1.00 0.00 H new ATOM 35 N GLU A 661 -6.607 -2.134 10.445 1.00 0.00 N ATOM 36 CA GLU A 661 -6.935 -1.250 9.333 1.00 0.00 C ATOM 37 C GLU A 661 -6.183 0.073 9.449 1.00 0.00 C ATOM 38 O GLU A 661 -6.791 1.141 9.530 1.00 0.00 O ATOM 39 CB GLU A 661 -8.443 -0.996 9.287 1.00 0.00 C ATOM 40 CG GLU A 661 -9.203 -1.997 8.432 1.00 0.00 C ATOM 41 CD GLU A 661 -9.005 -3.427 8.895 1.00 0.00 C ATOM 42 OE1 GLU A 661 -8.878 -3.643 10.119 1.00 0.00 O ATOM 43 OE2 GLU A 661 -8.976 -4.331 8.034 1.00 0.00 O ATOM 0 H GLU A 661 -7.034 -1.870 11.333 1.00 0.00 H new ATOM 0 HA GLU A 661 -6.628 -1.738 8.408 1.00 0.00 H new ATOM 0 HB2 GLU A 661 -8.839 -1.024 10.302 1.00 0.00 H new ATOM 0 HB3 GLU A 661 -8.622 0.008 8.902 1.00 0.00 H new ATOM 0 HG2 GLU A 661 -10.266 -1.756 8.454 1.00 0.00 H new ATOM 0 HG3 GLU A 661 -8.877 -1.906 7.396 1.00 0.00 H new ATOM 50 N SER A 662 -4.857 -0.006 9.455 1.00 0.00 N ATOM 51 CA SER A 662 -4.021 1.185 9.560 1.00 0.00 C ATOM 52 C SER A 662 -3.356 1.500 8.225 1.00 0.00 C ATOM 53 O SER A 662 -3.083 0.599 7.432 1.00 0.00 O ATOM 54 CB SER A 662 -2.955 0.992 10.641 1.00 0.00 C ATOM 55 OG SER A 662 -1.864 0.232 10.150 1.00 0.00 O ATOM 0 H SER A 662 -4.338 -0.881 9.388 1.00 0.00 H new ATOM 0 HA SER A 662 -4.660 2.024 9.835 1.00 0.00 H new ATOM 0 HB2 SER A 662 -2.600 1.964 10.984 1.00 0.00 H new ATOM 0 HB3 SER A 662 -3.393 0.490 11.503 1.00 0.00 H new ATOM 0 HG SER A 662 -1.196 0.124 10.858 1.00 0.00 H new ATOM 61 N CYS A 663 -3.094 2.781 7.978 1.00 0.00 N ATOM 62 CA CYS A 663 -2.459 3.206 6.736 1.00 0.00 C ATOM 63 C CYS A 663 -1.014 2.725 6.676 1.00 0.00 C ATOM 64 O CYS A 663 -0.241 2.924 7.613 1.00 0.00 O ATOM 65 CB CYS A 663 -2.510 4.731 6.619 1.00 0.00 C ATOM 66 SG CYS A 663 -2.050 5.373 4.992 1.00 0.00 S ATOM 0 H CYS A 663 -3.312 3.542 8.622 1.00 0.00 H new ATOM 0 HA CYS A 663 -3.003 2.764 5.901 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.519 5.068 6.857 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.845 5.163 7.367 1.00 0.00 H new ATOM 71 N TRP A 664 -0.658 2.083 5.568 1.00 0.00 N ATOM 72 CA TRP A 664 0.692 1.560 5.379 1.00 0.00 C ATOM 73 C TRP A 664 1.752 2.650 5.548 1.00 0.00 C ATOM 74 O TRP A 664 2.927 2.350 5.756 1.00 0.00 O ATOM 75 CB TRP A 664 0.822 0.914 3.999 1.00 0.00 C ATOM 76 CG TRP A 664 0.049 -0.365 3.873 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.120 -0.677 4.503 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.390 -1.504 3.072 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.528 -1.939 4.145 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.618 -2.467 3.267 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.449 -1.801 2.210 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.596 -3.707 2.630 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.468 -3.031 1.578 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.452 -3.970 1.791 1.00 0.00 C ATOM 0 H TRP A 664 -1.288 1.912 4.784 1.00 0.00 H new ATOM 0 HA TRP A 664 0.862 0.807 6.148 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.476 1.617 3.241 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.874 0.717 3.794 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.648 -0.026 5.184 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.371 -2.407 4.478 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.238 -1.083 2.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.378 -4.434 2.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.281 -3.271 0.909 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.496 -4.922 1.282 1.00 0.00 H new ATOM 95 N ASN A 665 1.338 3.913 5.458 1.00 0.00 N ATOM 96 CA ASN A 665 2.262 5.034 5.601 1.00 0.00 C ATOM 97 C ASN A 665 1.969 5.820 6.880 1.00 0.00 C ATOM 98 O ASN A 665 2.823 5.935 7.758 1.00 0.00 O ATOM 99 CB ASN A 665 2.160 5.950 4.373 1.00 0.00 C ATOM 100 CG ASN A 665 2.793 7.311 4.595 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.013 7.463 4.513 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.963 8.308 4.876 1.00 0.00 N ATOM 0 H ASN A 665 0.370 4.184 5.287 1.00 0.00 H new ATOM 0 HA ASN A 665 3.277 4.644 5.671 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.642 5.465 3.524 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.110 6.082 4.111 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.329 9.247 5.034 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.959 8.135 4.934 1.00 0.00 H new ATOM 109 N CYS A 666 0.771 6.390 6.954 1.00 0.00 N ATOM 110 CA CYS A 666 0.376 7.206 8.100 1.00 0.00 C ATOM 111 C CYS A 666 0.577 6.489 9.431 1.00 0.00 C ATOM 112 O CYS A 666 1.061 7.090 10.391 1.00 0.00 O ATOM 113 CB CYS A 666 -1.079 7.650 7.970 1.00 0.00 C ATOM 114 SG CYS A 666 -1.346 8.919 6.716 1.00 0.00 S ATOM 0 H CYS A 666 0.054 6.303 6.233 1.00 0.00 H new ATOM 0 HA CYS A 666 1.028 8.079 8.096 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.694 6.782 7.731 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.421 8.028 8.934 1.00 0.00 H new ATOM 119 N GLY A 667 0.201 5.215 9.502 1.00 0.00 N ATOM 120 CA GLY A 667 0.355 4.475 10.740 1.00 0.00 C ATOM 121 C GLY A 667 -0.787 4.721 11.710 1.00 0.00 C ATOM 122 O GLY A 667 -0.811 4.156 12.804 1.00 0.00 O ATOM 0 H GLY A 667 -0.205 4.686 8.730 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.416 3.410 10.518 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.296 4.756 11.213 1.00 0.00 H new ATOM 126 N ARG A 668 -1.737 5.568 11.314 1.00 0.00 N ATOM 127 CA ARG A 668 -2.880 5.884 12.162 1.00 0.00 C ATOM 128 C ARG A 668 -4.098 5.051 11.778 1.00 0.00 C ATOM 129 O ARG A 668 -4.527 4.176 12.531 1.00 0.00 O ATOM 130 CB ARG A 668 -3.215 7.375 12.067 1.00 0.00 C ATOM 131 CG ARG A 668 -3.751 7.961 13.365 1.00 0.00 C ATOM 132 CD ARG A 668 -5.092 8.646 13.158 1.00 0.00 C ATOM 133 NE ARG A 668 -5.452 9.497 14.290 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.679 9.969 14.501 1.00 0.00 C ATOM 135 NH1 ARG A 668 -7.664 9.675 13.660 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.922 10.736 15.555 1.00 0.00 N ATOM 0 H ARG A 668 -1.735 6.045 10.413 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.612 5.642 13.190 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.319 7.922 11.773 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.953 7.524 11.279 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.857 7.169 14.106 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.034 8.678 13.765 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.056 9.247 12.250 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.865 7.892 13.011 1.00 0.00 H new ATOM 0 HE ARG A 668 -4.721 9.744 14.957 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -7.482 9.085 12.848 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -8.602 10.039 13.826 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.169 10.964 16.204 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -7.862 11.098 15.717 1.00 0.00 H new ATOM 150 N LYS A 669 -4.653 5.331 10.607 1.00 0.00 N ATOM 151 CA LYS A 669 -5.826 4.610 10.125 1.00 0.00 C ATOM 152 C LYS A 669 -5.949 4.705 8.606 1.00 0.00 C ATOM 153 O LYS A 669 -5.573 5.711 8.003 1.00 0.00 O ATOM 154 CB LYS A 669 -7.093 5.160 10.783 1.00 0.00 C ATOM 155 CG LYS A 669 -8.259 4.185 10.769 1.00 0.00 C ATOM 156 CD LYS A 669 -8.244 3.281 11.992 1.00 0.00 C ATOM 157 CE LYS A 669 -9.636 2.769 12.327 1.00 0.00 C ATOM 158 NZ LYS A 669 -10.060 3.170 13.697 1.00 0.00 N ATOM 0 H LYS A 669 -4.311 6.052 9.972 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.706 3.560 10.394 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.868 5.430 11.815 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.390 6.076 10.271 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -9.197 4.739 10.736 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.216 3.577 9.865 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -7.579 2.437 11.813 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -7.842 3.828 12.845 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.350 3.154 11.599 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -9.653 1.682 12.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.014 2.802 13.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -9.394 2.781 14.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -10.069 4.208 13.768 1.00 0.00 H new ATOM 172 N ALA A 670 -6.484 3.652 7.997 1.00 0.00 N ATOM 173 CA ALA A 670 -6.666 3.611 6.550 1.00 0.00 C ATOM 174 C ALA A 670 -8.077 3.154 6.192 1.00 0.00 C ATOM 175 O ALA A 670 -8.682 2.357 6.909 1.00 0.00 O ATOM 176 CB ALA A 670 -5.632 2.696 5.911 1.00 0.00 C ATOM 0 H ALA A 670 -6.800 2.813 8.484 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.527 4.619 6.160 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.781 2.676 4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.631 3.067 6.132 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.742 1.688 6.311 1.00 0.00 H new ATOM 182 N SER A 671 -8.596 3.665 5.080 1.00 0.00 N ATOM 183 CA SER A 671 -9.939 3.310 4.632 1.00 0.00 C ATOM 184 C SER A 671 -9.932 2.792 3.195 1.00 0.00 C ATOM 185 O SER A 671 -10.749 1.947 2.828 1.00 0.00 O ATOM 186 CB SER A 671 -10.869 4.520 4.744 1.00 0.00 C ATOM 187 OG SER A 671 -10.985 4.952 6.089 1.00 0.00 O ATOM 0 H SER A 671 -8.109 4.325 4.474 1.00 0.00 H new ATOM 0 HA SER A 671 -10.304 2.511 5.277 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.487 5.335 4.129 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.854 4.262 4.355 1.00 0.00 H new ATOM 0 HG SER A 671 -11.583 5.727 6.133 1.00 0.00 H new ATOM 193 N GLU A 672 -9.015 3.309 2.384 1.00 0.00 N ATOM 194 CA GLU A 672 -8.918 2.901 0.986 1.00 0.00 C ATOM 195 C GLU A 672 -8.036 1.664 0.832 1.00 0.00 C ATOM 196 O GLU A 672 -7.106 1.447 1.608 1.00 0.00 O ATOM 197 CB GLU A 672 -8.362 4.045 0.138 1.00 0.00 C ATOM 198 CG GLU A 672 -9.142 5.343 0.281 1.00 0.00 C ATOM 199 CD GLU A 672 -9.734 5.818 -1.033 1.00 0.00 C ATOM 200 OE1 GLU A 672 -10.819 5.326 -1.407 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.111 6.680 -1.686 1.00 0.00 O ATOM 0 H GLU A 672 -8.330 4.009 2.669 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.921 2.651 0.640 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.323 4.222 0.418 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.363 3.744 -0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -9.944 5.202 1.006 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.484 6.116 0.679 1.00 0.00 H new ATOM 208 N THR A 673 -8.347 0.855 -0.178 1.00 0.00 N ATOM 209 CA THR A 673 -7.598 -0.366 -0.446 1.00 0.00 C ATOM 210 C THR A 673 -7.230 -0.467 -1.924 1.00 0.00 C ATOM 211 O THR A 673 -8.030 -0.128 -2.796 1.00 0.00 O ATOM 212 CB THR A 673 -8.413 -1.592 -0.027 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.941 -1.420 1.276 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.610 -2.875 -0.033 1.00 0.00 C ATOM 0 H THR A 673 -9.116 1.026 -0.826 1.00 0.00 H new ATOM 0 HA THR A 673 -6.678 -0.333 0.137 1.00 0.00 H new ATOM 0 HB THR A 673 -9.208 -1.678 -0.767 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.856 -1.771 1.307 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.247 -3.704 0.274 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.230 -3.061 -1.037 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.774 -2.784 0.660 1.00 0.00 H new ATOM 222 N CYS A 674 -6.015 -0.937 -2.200 1.00 0.00 N ATOM 223 CA CYS A 674 -5.542 -1.083 -3.574 1.00 0.00 C ATOM 224 C CYS A 674 -6.574 -1.801 -4.440 1.00 0.00 C ATOM 225 O CYS A 674 -6.956 -2.935 -4.154 1.00 0.00 O ATOM 226 CB CYS A 674 -4.218 -1.848 -3.602 1.00 0.00 C ATOM 227 SG CYS A 674 -3.401 -1.852 -5.216 1.00 0.00 S ATOM 0 H CYS A 674 -5.341 -1.223 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.388 -0.084 -3.982 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.543 -1.411 -2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.400 -2.878 -3.296 1.00 0.00 H new ATOM 232 N SER A 675 -7.014 -1.136 -5.501 1.00 0.00 N ATOM 233 CA SER A 675 -7.995 -1.719 -6.408 1.00 0.00 C ATOM 234 C SER A 675 -7.339 -2.722 -7.355 1.00 0.00 C ATOM 235 O SER A 675 -8.021 -3.516 -8.003 1.00 0.00 O ATOM 236 CB SER A 675 -8.689 -0.620 -7.213 1.00 0.00 C ATOM 237 OG SER A 675 -8.713 0.602 -6.496 1.00 0.00 O ATOM 0 H SER A 675 -6.709 -0.196 -5.754 1.00 0.00 H new ATOM 0 HA SER A 675 -8.736 -2.247 -5.809 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.171 -0.478 -8.162 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.708 -0.927 -7.449 1.00 0.00 H new ATOM 0 HG SER A 675 -9.161 1.288 -7.034 1.00 0.00 H new ATOM 243 N GLY A 676 -6.011 -2.675 -7.440 1.00 0.00 N ATOM 244 CA GLY A 676 -5.290 -3.576 -8.320 1.00 0.00 C ATOM 245 C GLY A 676 -4.984 -4.919 -7.682 1.00 0.00 C ATOM 246 O GLY A 676 -4.924 -5.935 -8.375 1.00 0.00 O ATOM 0 H GLY A 676 -5.423 -2.028 -6.914 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.876 -3.736 -9.225 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.356 -3.105 -8.625 1.00 0.00 H new ATOM 250 N CYS A 677 -4.785 -4.937 -6.367 1.00 0.00 N ATOM 251 CA CYS A 677 -4.479 -6.184 -5.668 1.00 0.00 C ATOM 252 C CYS A 677 -5.429 -6.433 -4.495 1.00 0.00 C ATOM 253 O CYS A 677 -5.403 -7.505 -3.890 1.00 0.00 O ATOM 254 CB CYS A 677 -3.028 -6.182 -5.182 1.00 0.00 C ATOM 255 SG CYS A 677 -2.674 -4.951 -3.907 1.00 0.00 S ATOM 0 H CYS A 677 -4.829 -4.112 -5.768 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.618 -6.997 -6.381 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.786 -7.171 -4.793 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.372 -6.005 -6.034 1.00 0.00 H new ATOM 260 N ASN A 678 -6.269 -5.450 -4.173 1.00 0.00 N ATOM 261 CA ASN A 678 -7.221 -5.586 -3.073 1.00 0.00 C ATOM 262 C ASN A 678 -6.512 -5.930 -1.763 1.00 0.00 C ATOM 263 O ASN A 678 -7.102 -6.540 -0.871 1.00 0.00 O ATOM 264 CB ASN A 678 -8.257 -6.662 -3.400 1.00 0.00 C ATOM 265 CG ASN A 678 -9.161 -6.264 -4.550 1.00 0.00 C ATOM 266 OD1 ASN A 678 -9.854 -5.249 -4.486 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.158 -7.064 -5.610 1.00 0.00 N ATOM 0 H ASN A 678 -6.309 -4.553 -4.657 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.723 -4.627 -2.947 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.745 -7.592 -3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -8.864 -6.859 -2.516 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -9.746 -6.847 -6.414 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -8.567 -7.895 -5.620 1.00 0.00 H new ATOM 274 N THR A 679 -5.245 -5.543 -1.657 1.00 0.00 N ATOM 275 CA THR A 679 -4.461 -5.819 -0.457 1.00 0.00 C ATOM 276 C THR A 679 -3.994 -4.530 0.211 1.00 0.00 C ATOM 277 O THR A 679 -4.364 -4.238 1.347 1.00 0.00 O ATOM 278 CB THR A 679 -3.254 -6.692 -0.804 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.663 -7.872 -1.474 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.449 -7.109 0.408 1.00 0.00 C ATOM 0 H THR A 679 -4.740 -5.038 -2.385 1.00 0.00 H new ATOM 0 HA THR A 679 -5.103 -6.352 0.245 1.00 0.00 H new ATOM 0 HB THR A 679 -2.625 -6.073 -1.443 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.101 -7.634 -2.318 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.608 -7.726 0.092 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.076 -6.222 0.920 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.083 -7.680 1.087 1.00 0.00 H new ATOM 288 N ALA A 680 -3.174 -3.763 -0.503 1.00 0.00 N ATOM 289 CA ALA A 680 -2.650 -2.503 0.019 1.00 0.00 C ATOM 290 C ALA A 680 -3.767 -1.624 0.573 1.00 0.00 C ATOM 291 O ALA A 680 -4.882 -1.620 0.053 1.00 0.00 O ATOM 292 CB ALA A 680 -1.877 -1.765 -1.065 1.00 0.00 C ATOM 0 H ALA A 680 -2.858 -3.992 -1.445 1.00 0.00 H new ATOM 0 HA ALA A 680 -1.972 -2.734 0.840 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.492 -0.828 -0.663 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.046 -2.383 -1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.539 -1.555 -1.905 1.00 0.00 H new ATOM 298 N ARG A 681 -3.459 -0.882 1.631 1.00 0.00 N ATOM 299 CA ARG A 681 -4.436 0.002 2.257 1.00 0.00 C ATOM 300 C ARG A 681 -3.850 1.393 2.476 1.00 0.00 C ATOM 301 O ARG A 681 -2.681 1.534 2.837 1.00 0.00 O ATOM 302 CB ARG A 681 -4.900 -0.582 3.593 1.00 0.00 C ATOM 303 CG ARG A 681 -5.880 -1.737 3.448 1.00 0.00 C ATOM 304 CD ARG A 681 -7.278 -1.343 3.899 1.00 0.00 C ATOM 305 NE ARG A 681 -8.263 -2.379 3.595 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.547 -2.305 3.939 1.00 0.00 C ATOM 307 NH1 ARG A 681 -10.005 -1.247 4.598 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.375 -3.290 3.624 1.00 0.00 N ATOM 0 H ARG A 681 -2.540 -0.875 2.074 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.292 0.088 1.587 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.029 -0.924 4.152 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.367 0.207 4.182 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -5.910 -2.061 2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -5.533 -2.586 4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.272 -1.152 4.972 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.568 -0.413 3.411 1.00 0.00 H new ATOM 0 HE ARG A 681 -7.948 -3.207 3.090 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -9.372 -0.486 4.843 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -10.990 -1.196 4.859 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -10.029 -4.105 3.118 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.359 -3.233 3.888 1.00 0.00 H new ATOM 322 N TYR A 682 -4.668 2.418 2.259 1.00 0.00 N ATOM 323 CA TYR A 682 -4.231 3.798 2.436 1.00 0.00 C ATOM 324 C TYR A 682 -5.397 4.683 2.867 1.00 0.00 C ATOM 325 O TYR A 682 -6.559 4.289 2.767 1.00 0.00 O ATOM 326 CB TYR A 682 -3.620 4.333 1.139 1.00 0.00 C ATOM 327 CG TYR A 682 -2.439 3.526 0.648 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.175 3.710 1.194 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.589 2.581 -0.359 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.092 2.974 0.749 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.512 1.841 -0.808 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.266 2.041 -0.252 1.00 0.00 C ATOM 333 OH TYR A 682 0.808 1.306 -0.698 1.00 0.00 O ATOM 0 H TYR A 682 -5.638 2.319 1.960 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.473 3.817 3.219 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.387 4.347 0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.305 5.365 1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.036 4.439 1.978 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.563 2.422 -0.798 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.885 3.129 1.183 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.645 1.109 -1.591 1.00 0.00 H new ATOM 0 HH TYR A 682 0.514 0.693 -1.404 1.00 0.00 H new ATOM 343 N CYS A 683 -5.075 5.879 3.347 1.00 0.00 N ATOM 344 CA CYS A 683 -6.092 6.823 3.797 1.00 0.00 C ATOM 345 C CYS A 683 -6.469 7.809 2.691 1.00 0.00 C ATOM 346 O CYS A 683 -7.495 8.485 2.780 1.00 0.00 O ATOM 347 CB CYS A 683 -5.599 7.585 5.026 1.00 0.00 C ATOM 348 SG CYS A 683 -4.220 8.703 4.693 1.00 0.00 S ATOM 0 H CYS A 683 -4.117 6.218 3.435 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.982 6.251 4.059 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.427 8.160 5.441 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.296 6.867 5.788 1.00 0.00 H new ATOM 353 N GLY A 684 -5.639 7.896 1.654 1.00 0.00 N ATOM 354 CA GLY A 684 -5.919 8.814 0.564 1.00 0.00 C ATOM 355 C GLY A 684 -5.131 8.497 -0.692 1.00 0.00 C ATOM 356 O GLY A 684 -4.343 7.551 -0.721 1.00 0.00 O ATOM 0 H GLY A 684 -4.783 7.351 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -6.984 8.784 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.690 9.830 0.884 1.00 0.00 H new ATOM 360 N SER A 685 -5.348 9.294 -1.735 1.00 0.00 N ATOM 361 CA SER A 685 -4.660 9.102 -3.007 1.00 0.00 C ATOM 362 C SER A 685 -3.170 9.410 -2.882 1.00 0.00 C ATOM 363 O SER A 685 -2.334 8.714 -3.460 1.00 0.00 O ATOM 364 CB SER A 685 -5.285 9.989 -4.086 1.00 0.00 C ATOM 365 OG SER A 685 -6.254 9.275 -4.834 1.00 0.00 O ATOM 0 H SER A 685 -5.997 10.081 -1.723 1.00 0.00 H new ATOM 0 HA SER A 685 -4.770 8.056 -3.292 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.748 10.860 -3.622 1.00 0.00 H new ATOM 0 HB3 SER A 685 -4.506 10.359 -4.753 1.00 0.00 H new ATOM 0 HG SER A 685 -6.640 9.864 -5.516 1.00 0.00 H new ATOM 371 N PHE A 686 -2.842 10.456 -2.131 1.00 0.00 N ATOM 372 CA PHE A 686 -1.450 10.849 -1.941 1.00 0.00 C ATOM 373 C PHE A 686 -0.659 9.727 -1.277 1.00 0.00 C ATOM 374 O PHE A 686 0.441 9.387 -1.713 1.00 0.00 O ATOM 375 CB PHE A 686 -1.363 12.126 -1.100 1.00 0.00 C ATOM 376 CG PHE A 686 -1.938 11.985 0.281 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.300 12.121 0.496 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.116 11.717 1.364 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.831 11.995 1.766 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.641 11.591 2.636 1.00 0.00 C ATOM 381 CZ PHE A 686 -3.000 11.728 2.837 1.00 0.00 C ATOM 0 H PHE A 686 -3.518 11.045 -1.645 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.016 11.046 -2.921 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.318 12.426 -1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -1.886 12.929 -1.620 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -3.954 12.328 -0.338 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.053 11.605 1.212 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.894 12.105 1.921 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.989 11.386 3.472 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.413 11.627 3.830 1.00 0.00 H new ATOM 391 N CYS A 687 -1.228 9.156 -0.222 1.00 0.00 N ATOM 392 CA CYS A 687 -0.578 8.069 0.500 1.00 0.00 C ATOM 393 C CYS A 687 -0.365 6.866 -0.409 1.00 0.00 C ATOM 394 O CYS A 687 0.685 6.224 -0.373 1.00 0.00 O ATOM 395 CB CYS A 687 -1.410 7.663 1.715 1.00 0.00 C ATOM 396 SG CYS A 687 -0.993 8.566 3.222 1.00 0.00 S ATOM 0 H CYS A 687 -2.137 9.427 0.152 1.00 0.00 H new ATOM 0 HA CYS A 687 0.395 8.424 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.465 7.820 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.277 6.596 1.894 1.00 0.00 H new ATOM 401 N GLN A 688 -1.366 6.570 -1.232 1.00 0.00 N ATOM 402 CA GLN A 688 -1.283 5.451 -2.159 1.00 0.00 C ATOM 403 C GLN A 688 -0.252 5.737 -3.244 1.00 0.00 C ATOM 404 O GLN A 688 0.445 4.836 -3.705 1.00 0.00 O ATOM 405 CB GLN A 688 -2.649 5.179 -2.790 1.00 0.00 C ATOM 406 CG GLN A 688 -2.724 3.855 -3.532 1.00 0.00 C ATOM 407 CD GLN A 688 -3.946 3.754 -4.423 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.733 4.696 -4.526 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.111 2.608 -5.074 1.00 0.00 N ATOM 0 H GLN A 688 -2.243 7.090 -1.275 1.00 0.00 H new ATOM 0 HA GLN A 688 -0.972 4.566 -1.604 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.410 5.192 -2.009 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.888 5.987 -3.481 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -1.826 3.731 -4.138 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.737 3.038 -2.810 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -3.434 1.854 -4.959 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -4.915 2.482 -5.689 1.00 0.00 H new ATOM 418 N HIS A 689 -0.162 7.002 -3.646 1.00 0.00 N ATOM 419 CA HIS A 689 0.785 7.414 -4.675 1.00 0.00 C ATOM 420 C HIS A 689 2.215 7.383 -4.143 1.00 0.00 C ATOM 421 O HIS A 689 3.141 6.986 -4.850 1.00 0.00 O ATOM 422 CB HIS A 689 0.446 8.818 -5.179 1.00 0.00 C ATOM 423 CG HIS A 689 -0.527 8.827 -6.316 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.693 9.564 -6.304 1.00 0.00 N ATOM 425 CD2 HIS A 689 -0.504 8.183 -7.508 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.345 9.373 -7.437 1.00 0.00 C ATOM 427 NE2 HIS A 689 -1.645 8.540 -8.184 1.00 0.00 N ATOM 0 H HIS A 689 -0.735 7.759 -3.274 1.00 0.00 H new ATOM 0 HA HIS A 689 0.710 6.711 -5.504 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.035 9.401 -4.355 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.364 9.314 -5.494 1.00 0.00 H new ATOM 0 HD2 HIS A 689 0.267 7.514 -7.861 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.290 9.822 -7.706 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -1.909 8.214 -9.114 1.00 0.00 H new ATOM 436 N LYS A 690 2.387 7.802 -2.893 1.00 0.00 N ATOM 437 CA LYS A 690 3.704 7.818 -2.268 1.00 0.00 C ATOM 438 C LYS A 690 4.248 6.400 -2.129 1.00 0.00 C ATOM 439 O LYS A 690 5.420 6.142 -2.398 1.00 0.00 O ATOM 440 CB LYS A 690 3.633 8.491 -0.895 1.00 0.00 C ATOM 441 CG LYS A 690 4.212 9.897 -0.877 1.00 0.00 C ATOM 442 CD LYS A 690 3.380 10.833 -0.014 1.00 0.00 C ATOM 443 CE LYS A 690 4.247 11.859 0.697 1.00 0.00 C ATOM 444 NZ LYS A 690 3.994 13.240 0.201 1.00 0.00 N ATOM 0 H LYS A 690 1.631 8.135 -2.294 1.00 0.00 H new ATOM 0 HA LYS A 690 4.380 8.389 -2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.593 8.531 -0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.168 7.877 -0.170 1.00 0.00 H new ATOM 0 HG2 LYS A 690 5.234 9.866 -0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.259 10.285 -1.895 1.00 0.00 H new ATOM 0 HD2 LYS A 690 2.645 11.345 -0.636 1.00 0.00 H new ATOM 0 HD3 LYS A 690 2.825 10.252 0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 690 4.054 11.817 1.769 1.00 0.00 H new ATOM 0 HE3 LYS A 690 5.298 11.608 0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.605 13.909 0.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 4.203 13.287 -0.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 2.997 13.489 0.362 1.00 0.00 H new ATOM 458 N ASP A 691 3.382 5.483 -1.709 1.00 0.00 N ATOM 459 CA ASP A 691 3.767 4.088 -1.535 1.00 0.00 C ATOM 460 C ASP A 691 3.616 3.312 -2.842 1.00 0.00 C ATOM 461 O ASP A 691 4.169 2.224 -2.993 1.00 0.00 O ATOM 462 CB ASP A 691 2.919 3.436 -0.440 1.00 0.00 C ATOM 463 CG ASP A 691 3.202 4.018 0.931 1.00 0.00 C ATOM 464 OD1 ASP A 691 2.668 5.105 1.236 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.955 3.386 1.700 1.00 0.00 O ATOM 0 H ASP A 691 2.408 5.682 -1.483 1.00 0.00 H new ATOM 0 HA ASP A 691 4.815 4.062 -1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.863 3.566 -0.676 1.00 0.00 H new ATOM 0 HB3 ASP A 691 3.113 2.363 -0.424 1.00 0.00 H new ATOM 470 N TRP A 692 2.852 3.870 -3.778 1.00 0.00 N ATOM 471 CA TRP A 692 2.611 3.231 -5.068 1.00 0.00 C ATOM 472 C TRP A 692 3.918 2.843 -5.757 1.00 0.00 C ATOM 473 O TRP A 692 4.040 1.736 -6.280 1.00 0.00 O ATOM 474 CB TRP A 692 1.781 4.171 -5.956 1.00 0.00 C ATOM 475 CG TRP A 692 2.040 4.039 -7.429 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.311 5.055 -8.296 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.052 2.835 -8.205 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.490 4.563 -9.564 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.336 3.201 -9.537 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.850 1.485 -7.906 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.424 2.264 -10.564 1.00 0.00 C ATOM 482 CZ3 TRP A 692 1.937 0.556 -8.928 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.222 0.950 -10.241 1.00 0.00 C ATOM 0 H TRP A 692 2.386 4.770 -3.665 1.00 0.00 H new ATOM 0 HA TRP A 692 2.054 2.309 -4.900 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.723 3.984 -5.769 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.981 5.200 -5.657 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.376 6.098 -8.024 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.703 5.120 -10.392 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.630 1.172 -6.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.644 2.564 -11.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.783 -0.490 -8.709 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.284 0.200 -11.016 1.00 0.00 H new ATOM 494 N GLU A 693 4.895 3.747 -5.765 1.00 0.00 N ATOM 495 CA GLU A 693 6.173 3.456 -6.406 1.00 0.00 C ATOM 496 C GLU A 693 6.790 2.189 -5.820 1.00 0.00 C ATOM 497 O GLU A 693 7.210 1.296 -6.553 1.00 0.00 O ATOM 498 CB GLU A 693 7.135 4.634 -6.236 1.00 0.00 C ATOM 499 CG GLU A 693 8.153 4.754 -7.358 1.00 0.00 C ATOM 500 CD GLU A 693 8.953 6.040 -7.286 1.00 0.00 C ATOM 501 OE1 GLU A 693 8.428 7.036 -6.745 1.00 0.00 O ATOM 502 OE2 GLU A 693 10.104 6.051 -7.770 1.00 0.00 O ATOM 0 H GLU A 693 4.828 4.673 -5.342 1.00 0.00 H new ATOM 0 HA GLU A 693 5.994 3.298 -7.470 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.559 5.558 -6.179 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.662 4.528 -5.288 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.834 3.904 -7.318 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.638 4.704 -8.317 1.00 0.00 H new ATOM 509 N LYS A 694 6.809 2.106 -4.494 1.00 0.00 N ATOM 510 CA LYS A 694 7.334 0.935 -3.801 1.00 0.00 C ATOM 511 C LYS A 694 6.392 -0.254 -3.969 1.00 0.00 C ATOM 512 O LYS A 694 6.826 -1.401 -4.061 1.00 0.00 O ATOM 513 CB LYS A 694 7.533 1.241 -2.315 1.00 0.00 C ATOM 514 CG LYS A 694 8.752 2.103 -2.028 1.00 0.00 C ATOM 515 CD LYS A 694 9.797 1.347 -1.223 1.00 0.00 C ATOM 516 CE LYS A 694 10.615 2.284 -0.347 1.00 0.00 C ATOM 517 NZ LYS A 694 10.604 1.860 1.081 1.00 0.00 N ATOM 0 H LYS A 694 6.465 2.840 -3.875 1.00 0.00 H new ATOM 0 HA LYS A 694 8.298 0.680 -4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.645 1.745 -1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.626 0.302 -1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.190 2.439 -2.968 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.447 2.995 -1.481 1.00 0.00 H new ATOM 0 HD2 LYS A 694 9.306 0.600 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 694 10.460 0.810 -1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 694 11.643 2.315 -0.709 1.00 0.00 H new ATOM 0 HE3 LYS A 694 10.218 3.296 -0.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 11.172 2.524 1.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 9.626 1.855 1.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 11.006 0.904 1.162 1.00 0.00 H new ATOM 531 N HIS A 695 5.096 0.038 -3.979 1.00 0.00 N ATOM 532 CA HIS A 695 4.064 -0.987 -4.099 1.00 0.00 C ATOM 533 C HIS A 695 4.196 -1.796 -5.388 1.00 0.00 C ATOM 534 O HIS A 695 3.842 -2.974 -5.424 1.00 0.00 O ATOM 535 CB HIS A 695 2.680 -0.339 -4.038 1.00 0.00 C ATOM 536 CG HIS A 695 1.570 -1.315 -3.812 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.671 -2.421 -2.997 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.310 -1.334 -4.315 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.496 -3.063 -3.029 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.365 -2.446 -3.815 1.00 0.00 N ATOM 0 H HIS A 695 4.732 0.988 -3.905 1.00 0.00 H new ATOM 0 HA HIS A 695 4.193 -1.676 -3.265 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.670 0.401 -3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.498 0.196 -4.970 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.494 -2.701 -2.464 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.104 -0.604 -4.995 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.281 -3.969 -2.482 1.00 0.00 H new ATOM 548 N HIS A 696 4.695 -1.165 -6.444 1.00 0.00 N ATOM 549 CA HIS A 696 4.855 -1.840 -7.729 1.00 0.00 C ATOM 550 C HIS A 696 5.843 -3.006 -7.638 1.00 0.00 C ATOM 551 O HIS A 696 5.935 -3.819 -8.558 1.00 0.00 O ATOM 552 CB HIS A 696 5.301 -0.840 -8.806 1.00 0.00 C ATOM 553 CG HIS A 696 6.788 -0.697 -8.943 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.658 -0.810 -7.879 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.558 -0.451 -10.031 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.898 -0.640 -8.306 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.864 -0.422 -9.607 1.00 0.00 N ATOM 0 H HIS A 696 4.995 -0.190 -6.438 1.00 0.00 H new ATOM 0 HA HIS A 696 3.886 -2.253 -8.008 1.00 0.00 H new ATOM 0 HB2 HIS A 696 4.888 -1.151 -9.766 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.874 0.136 -8.577 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.210 -0.305 -11.043 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.787 -0.674 -7.694 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.676 -0.258 -10.202 1.00 0.00 H new ATOM 566 N HIS A 697 6.573 -3.094 -6.529 1.00 0.00 N ATOM 567 CA HIS A 697 7.536 -4.171 -6.333 1.00 0.00 C ATOM 568 C HIS A 697 6.833 -5.489 -6.022 1.00 0.00 C ATOM 569 O HIS A 697 7.357 -6.564 -6.310 1.00 0.00 O ATOM 570 CB HIS A 697 8.506 -3.819 -5.205 1.00 0.00 C ATOM 571 CG HIS A 697 9.673 -2.994 -5.652 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.443 -3.313 -6.750 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.199 -1.855 -5.143 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.393 -2.407 -6.897 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.267 -1.511 -5.935 1.00 0.00 N ATOM 0 H HIS A 697 6.515 -2.433 -5.754 1.00 0.00 H new ATOM 0 HA HIS A 697 8.095 -4.292 -7.261 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.966 -3.278 -4.428 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.875 -4.740 -4.754 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.845 -1.317 -4.276 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.145 -2.400 -7.672 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.866 -0.696 -5.802 1.00 0.00 H new ATOM 584 N ILE A 698 5.649 -5.402 -5.417 1.00 0.00 N ATOM 585 CA ILE A 698 4.889 -6.595 -5.058 1.00 0.00 C ATOM 586 C ILE A 698 3.501 -6.609 -5.698 1.00 0.00 C ATOM 587 O ILE A 698 2.734 -7.552 -5.500 1.00 0.00 O ATOM 588 CB ILE A 698 4.730 -6.715 -3.529 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.978 -5.504 -2.971 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.092 -6.854 -2.863 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.536 -5.798 -2.621 1.00 0.00 C ATOM 0 H ILE A 698 5.198 -4.522 -5.167 1.00 0.00 H new ATOM 0 HA ILE A 698 5.459 -7.443 -5.438 1.00 0.00 H new ATOM 0 HB ILE A 698 4.147 -7.610 -3.311 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.494 -5.145 -2.080 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.009 -4.698 -3.704 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.963 -6.938 -1.784 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.591 -7.747 -3.239 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.699 -5.977 -3.089 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.065 -4.895 -2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.005 -6.128 -3.514 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.498 -6.582 -1.865 1.00 0.00 H new ATOM 603 N CYS A 699 3.175 -5.569 -6.461 1.00 0.00 N ATOM 604 CA CYS A 699 1.873 -5.486 -7.115 1.00 0.00 C ATOM 605 C CYS A 699 1.979 -5.855 -8.590 1.00 0.00 C ATOM 606 O CYS A 699 3.019 -5.655 -9.218 1.00 0.00 O ATOM 607 CB CYS A 699 1.290 -4.079 -6.968 1.00 0.00 C ATOM 608 SG CYS A 699 -0.512 -4.011 -7.086 1.00 0.00 S ATOM 0 H CYS A 699 3.791 -4.776 -6.641 1.00 0.00 H new ATOM 0 HA CYS A 699 1.206 -6.198 -6.629 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.596 -3.669 -6.005 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.718 -3.438 -7.738 1.00 0.00 H new ATOM 613 N GLY A 700 0.895 -6.395 -9.138 1.00 0.00 N ATOM 614 CA GLY A 700 0.887 -6.783 -10.536 1.00 0.00 C ATOM 615 C GLY A 700 1.208 -8.252 -10.731 1.00 0.00 C ATOM 616 O GLY A 700 0.651 -8.904 -11.615 1.00 0.00 O ATOM 0 H GLY A 700 0.023 -6.571 -8.639 1.00 0.00 H new ATOM 0 HA2 GLY A 700 -0.092 -6.568 -10.964 1.00 0.00 H new ATOM 0 HA3 GLY A 700 1.613 -6.180 -11.082 1.00 0.00 H new ATOM 620 N GLN A 701 2.111 -8.773 -9.906 1.00 0.00 N ATOM 621 CA GLN A 701 2.507 -10.175 -9.994 1.00 0.00 C ATOM 622 C GLN A 701 1.319 -11.093 -9.726 1.00 0.00 C ATOM 623 O GLN A 701 0.392 -10.730 -9.002 1.00 0.00 O ATOM 624 CB GLN A 701 3.630 -10.471 -8.997 1.00 0.00 C ATOM 625 CG GLN A 701 5.015 -10.132 -9.524 1.00 0.00 C ATOM 626 CD GLN A 701 5.774 -11.357 -9.999 1.00 0.00 C ATOM 627 OE1 GLN A 701 5.176 -12.369 -10.364 1.00 0.00 O ATOM 628 NE2 GLN A 701 7.099 -11.270 -9.996 1.00 0.00 N ATOM 0 H GLN A 701 2.582 -8.247 -9.170 1.00 0.00 H new ATOM 0 HA GLN A 701 2.868 -10.363 -11.005 1.00 0.00 H new ATOM 0 HB2 GLN A 701 3.450 -9.907 -8.082 1.00 0.00 H new ATOM 0 HB3 GLN A 701 3.600 -11.528 -8.731 1.00 0.00 H new ATOM 0 HG2 GLN A 701 4.923 -9.424 -10.348 1.00 0.00 H new ATOM 0 HG3 GLN A 701 5.587 -9.636 -8.740 1.00 0.00 H new ATOM 0 HE21 GLN A 701 7.553 -10.411 -9.685 1.00 0.00 H new ATOM 0 HE22 GLN A 701 7.663 -12.062 -10.305 1.00 0.00 H new ATOM 637 N THR A 702 1.352 -12.283 -10.316 1.00 0.00 N ATOM 638 CA THR A 702 0.278 -13.254 -10.141 1.00 0.00 C ATOM 639 C THR A 702 0.707 -14.377 -9.201 1.00 0.00 C ATOM 640 O THR A 702 0.280 -15.521 -9.350 1.00 0.00 O ATOM 641 CB THR A 702 -0.136 -13.836 -11.494 1.00 0.00 C ATOM 642 OG1 THR A 702 0.934 -14.561 -12.075 1.00 0.00 O ATOM 643 CG2 THR A 702 -0.572 -12.784 -12.490 1.00 0.00 C ATOM 0 H THR A 702 2.111 -12.598 -10.920 1.00 0.00 H new ATOM 0 HA THR A 702 -0.575 -12.740 -9.698 1.00 0.00 H new ATOM 0 HB THR A 702 -0.985 -14.486 -11.282 1.00 0.00 H new ATOM 0 HG1 THR A 702 0.650 -14.927 -12.939 1.00 0.00 H new ATOM 0 HG21 THR A 702 -0.852 -13.264 -13.428 1.00 0.00 H new ATOM 0 HG22 THR A 702 -1.428 -12.239 -12.092 1.00 0.00 H new ATOM 0 HG23 THR A 702 0.249 -12.090 -12.669 1.00 0.00 H new ATOM 651 N LEU A 703 1.554 -14.040 -8.234 1.00 0.00 N ATOM 652 CA LEU A 703 2.042 -15.019 -7.270 1.00 0.00 C ATOM 653 C LEU A 703 1.940 -14.480 -5.847 1.00 0.00 C ATOM 654 O LEU A 703 2.071 -13.277 -5.617 1.00 0.00 O ATOM 655 CB LEU A 703 3.491 -15.397 -7.582 1.00 0.00 C ATOM 656 CG LEU A 703 3.943 -16.748 -7.028 1.00 0.00 C ATOM 657 CD1 LEU A 703 3.324 -17.886 -7.826 1.00 0.00 C ATOM 658 CD2 LEU A 703 5.461 -16.850 -7.042 1.00 0.00 C ATOM 0 H LEU A 703 1.917 -13.096 -8.097 1.00 0.00 H new ATOM 0 HA LEU A 703 1.418 -15.909 -7.348 1.00 0.00 H new ATOM 0 HB2 LEU A 703 3.624 -15.403 -8.664 1.00 0.00 H new ATOM 0 HB3 LEU A 703 4.146 -14.622 -7.185 1.00 0.00 H new ATOM 0 HG LEU A 703 3.603 -16.827 -5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 703 3.657 -18.840 -7.417 1.00 0.00 H new ATOM 0 HD12 LEU A 703 2.237 -17.824 -7.765 1.00 0.00 H new ATOM 0 HD13 LEU A 703 3.634 -17.810 -8.868 1.00 0.00 H new ATOM 0 HD21 LEU A 703 5.764 -17.818 -6.644 1.00 0.00 H new ATOM 0 HD22 LEU A 703 5.823 -16.749 -8.065 1.00 0.00 H new ATOM 0 HD23 LEU A 703 5.885 -16.056 -6.427 1.00 0.00 H new ATOM 670 N GLN A 704 1.706 -15.377 -4.894 1.00 0.00 N ATOM 671 CA GLN A 704 1.588 -14.991 -3.493 1.00 0.00 C ATOM 672 C GLN A 704 0.434 -14.014 -3.293 1.00 0.00 C ATOM 673 O GLN A 704 0.503 -13.120 -2.449 1.00 0.00 O ATOM 674 CB GLN A 704 2.893 -14.364 -3.003 1.00 0.00 C ATOM 675 CG GLN A 704 3.964 -15.384 -2.648 1.00 0.00 C ATOM 676 CD GLN A 704 4.338 -15.351 -1.179 1.00 0.00 C ATOM 677 OE1 GLN A 704 3.885 -16.183 -0.392 1.00 0.00 O ATOM 678 NE2 GLN A 704 5.170 -14.388 -0.802 1.00 0.00 N ATOM 0 H GLN A 704 1.594 -16.376 -5.067 1.00 0.00 H new ATOM 0 HA GLN A 704 1.384 -15.890 -2.911 1.00 0.00 H new ATOM 0 HB2 GLN A 704 3.279 -13.699 -3.775 1.00 0.00 H new ATOM 0 HB3 GLN A 704 2.684 -13.749 -2.127 1.00 0.00 H new ATOM 0 HG2 GLN A 704 3.610 -16.382 -2.906 1.00 0.00 H new ATOM 0 HG3 GLN A 704 4.853 -15.196 -3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 704 5.521 -13.720 -1.488 1.00 0.00 H new ATOM 0 HE22 GLN A 704 5.458 -14.316 0.174 1.00 0.00 H new ATOM 687 N ALA A 705 -0.626 -14.190 -4.074 1.00 0.00 N ATOM 688 CA ALA A 705 -1.795 -13.324 -3.983 1.00 0.00 C ATOM 689 C ALA A 705 -3.077 -14.140 -3.869 1.00 0.00 C ATOM 690 O ALA A 705 -3.939 -13.851 -3.040 1.00 0.00 O ATOM 691 CB ALA A 705 -1.862 -12.398 -5.188 1.00 0.00 C ATOM 0 H ALA A 705 -0.700 -14.925 -4.777 1.00 0.00 H new ATOM 0 HA ALA A 705 -1.699 -12.721 -3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 705 -2.740 -11.757 -5.106 1.00 0.00 H new ATOM 0 HB2 ALA A 705 -0.964 -11.781 -5.223 1.00 0.00 H new ATOM 0 HB3 ALA A 705 -1.930 -12.992 -6.100 1.00 0.00 H new ATOM 697 N GLN A 706 -3.197 -15.164 -4.710 1.00 0.00 N ATOM 698 CA GLN A 706 -4.375 -16.024 -4.704 1.00 0.00 C ATOM 699 C GLN A 706 -4.540 -16.711 -3.352 1.00 0.00 C ATOM 700 O GLN A 706 -4.043 -17.817 -3.141 1.00 0.00 O ATOM 701 CB GLN A 706 -4.273 -17.071 -5.815 1.00 0.00 C ATOM 702 CG GLN A 706 -5.563 -17.254 -6.598 1.00 0.00 C ATOM 703 CD GLN A 706 -5.477 -18.385 -7.604 1.00 0.00 C ATOM 704 OE1 GLN A 706 -5.149 -18.170 -8.771 1.00 0.00 O ATOM 705 NE2 GLN A 706 -5.775 -19.600 -7.157 1.00 0.00 N ATOM 0 H GLN A 706 -2.493 -15.418 -5.403 1.00 0.00 H new ATOM 0 HA GLN A 706 -5.251 -15.401 -4.882 1.00 0.00 H new ATOM 0 HB2 GLN A 706 -3.478 -16.783 -6.503 1.00 0.00 H new ATOM 0 HB3 GLN A 706 -3.985 -18.027 -5.377 1.00 0.00 H new ATOM 0 HG2 GLN A 706 -6.380 -17.451 -5.904 1.00 0.00 H new ATOM 0 HG3 GLN A 706 -5.803 -16.327 -7.118 1.00 0.00 H new ATOM 0 HE21 GLN A 706 -6.042 -19.733 -6.182 1.00 0.00 H new ATOM 0 HE22 GLN A 706 -5.737 -20.400 -7.789 1.00 0.00 H new ATOM 714 N GLN A 707 -5.241 -16.047 -2.438 1.00 0.00 N ATOM 715 CA GLN A 707 -5.473 -16.594 -1.107 1.00 0.00 C ATOM 716 C GLN A 707 -4.154 -16.827 -0.378 1.00 0.00 C ATOM 717 O GLN A 707 -3.431 -17.781 -0.670 1.00 0.00 O ATOM 718 CB GLN A 707 -6.256 -17.904 -1.199 1.00 0.00 C ATOM 719 CG GLN A 707 -7.121 -18.183 0.021 1.00 0.00 C ATOM 720 CD GLN A 707 -8.596 -18.271 -0.316 1.00 0.00 C ATOM 721 OE1 GLN A 707 -8.976 -18.787 -1.368 1.00 0.00 O ATOM 722 NE2 GLN A 707 -9.438 -17.766 0.579 1.00 0.00 N ATOM 0 H GLN A 707 -5.658 -15.129 -2.595 1.00 0.00 H new ATOM 0 HA GLN A 707 -6.058 -15.869 -0.541 1.00 0.00 H new ATOM 0 HB2 GLN A 707 -6.890 -17.877 -2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 707 -5.555 -18.728 -1.333 1.00 0.00 H new ATOM 0 HG2 GLN A 707 -6.801 -19.118 0.482 1.00 0.00 H new ATOM 0 HG3 GLN A 707 -6.967 -17.395 0.758 1.00 0.00 H new ATOM 0 HE21 GLN A 707 -9.079 -17.348 1.437 1.00 0.00 H new ATOM 0 HE22 GLN A 707 -10.443 -17.797 0.408 1.00 0.00 H new TER 731 GLN A 707 HETATM 732 ZN ZN A 901 -2.206 7.659 4.984 1.00 0.00 ZN HETATM 733 ZN ZN A 902 -1.623 -3.308 -5.169 1.00 0.00 ZN