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 701 GLN : amide:sc=-0.00926 X(o=-0.34,f=-0.59) USER MOD Set 1.2: A 704 GLN : amide:sc= -0.334 X(o=-0.34,f=-0.59) USER MOD Single : A 659 SER OG : rot 180:sc= 0.0405 USER MOD Single : A 660 SER OG : rot 180:sc= 0 USER MOD Single : A 662 SER OG : rot 157:sc= -0.166 USER MOD Single : A 665 ASN : amide:sc= 0.102 X(o=0.1,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= -0.0332 USER MOD Single : A 675 SER OG : rot 180:sc= 0.0778 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 679 THR OG1 : rot 62:sc= 0.373 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.0572 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -1.16 K(o=-1.2,f=-1.9!) USER MOD Single : A 689 HIS : no HD1:sc= -0.0237 X(o=-0.024,f=0) 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 696 HIS : no HD1:sc= -5.12! C(o=-5.1!,f=-6.8!) USER MOD Single : A 697 HIS : no HD1:sc= -0.273 X(o=-0.27,f=-0.093) USER MOD Single : A 702 THR OG1 : rot 180:sc= -0.0968 USER MOD Single : A 706 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 707 GLN : amide:sc= -0.0915 K(o=-0.092,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 658 2.488 -5.263 11.552 1.00 0.00 N ATOM 2 CA ASP A 658 1.216 -5.162 10.847 1.00 0.00 C ATOM 3 C ASP A 658 0.111 -4.686 11.784 1.00 0.00 C ATOM 4 O ASP A 658 -0.371 -5.442 12.627 1.00 0.00 O ATOM 5 CB ASP A 658 0.838 -6.514 10.237 1.00 0.00 C ATOM 6 CG ASP A 658 0.226 -6.375 8.857 1.00 0.00 C ATOM 7 OD1 ASP A 658 0.824 -5.678 8.010 1.00 0.00 O ATOM 8 OD2 ASP A 658 -0.851 -6.962 8.623 1.00 0.00 O ATOM 0 HA ASP A 658 1.329 -4.430 10.047 1.00 0.00 H new ATOM 0 HB2 ASP A 658 1.726 -7.143 10.176 1.00 0.00 H new ATOM 0 HB3 ASP A 658 0.133 -7.022 10.895 1.00 0.00 H new ATOM 13 N SER A 659 -0.286 -3.427 11.630 1.00 0.00 N ATOM 14 CA SER A 659 -1.334 -2.849 12.462 1.00 0.00 C ATOM 15 C SER A 659 -2.709 -3.344 12.028 1.00 0.00 C ATOM 16 O SER A 659 -2.862 -3.914 10.947 1.00 0.00 O ATOM 17 CB SER A 659 -1.285 -1.321 12.393 1.00 0.00 C ATOM 18 OG SER A 659 0.000 -0.869 12.004 1.00 0.00 O ATOM 0 H SER A 659 0.103 -2.788 10.937 1.00 0.00 H new ATOM 0 HA SER A 659 -1.162 -3.166 13.491 1.00 0.00 H new ATOM 0 HB2 SER A 659 -2.030 -0.962 11.683 1.00 0.00 H new ATOM 0 HB3 SER A 659 -1.542 -0.902 13.366 1.00 0.00 H new ATOM 0 HG SER A 659 0.005 0.110 11.966 1.00 0.00 H new ATOM 24 N SER A 660 -3.707 -3.124 12.877 1.00 0.00 N ATOM 25 CA SER A 660 -5.070 -3.548 12.581 1.00 0.00 C ATOM 26 C SER A 660 -5.835 -2.450 11.848 1.00 0.00 C ATOM 27 O SER A 660 -6.341 -1.513 12.465 1.00 0.00 O ATOM 28 CB SER A 660 -5.800 -3.923 13.873 1.00 0.00 C ATOM 29 OG SER A 660 -6.307 -5.244 13.807 1.00 0.00 O ATOM 0 H SER A 660 -3.597 -2.654 13.776 1.00 0.00 H new ATOM 0 HA SER A 660 -5.020 -4.423 11.933 1.00 0.00 H new ATOM 0 HB2 SER A 660 -5.118 -3.834 14.719 1.00 0.00 H new ATOM 0 HB3 SER A 660 -6.618 -3.224 14.048 1.00 0.00 H new ATOM 0 HG SER A 660 -6.767 -5.460 14.645 1.00 0.00 H new ATOM 35 N GLU A 661 -5.915 -2.573 10.527 1.00 0.00 N ATOM 36 CA GLU A 661 -6.619 -1.592 9.709 1.00 0.00 C ATOM 37 C GLU A 661 -5.971 -0.215 9.831 1.00 0.00 C ATOM 38 O GLU A 661 -6.596 0.738 10.298 1.00 0.00 O ATOM 39 CB GLU A 661 -8.092 -1.518 10.117 1.00 0.00 C ATOM 40 CG GLU A 661 -8.961 -0.761 9.126 1.00 0.00 C ATOM 41 CD GLU A 661 -9.666 0.426 9.754 1.00 0.00 C ATOM 42 OE1 GLU A 661 -9.956 0.370 10.968 1.00 0.00 O ATOM 43 OE2 GLU A 661 -9.928 1.411 9.032 1.00 0.00 O ATOM 0 H GLU A 661 -5.501 -3.342 10.000 1.00 0.00 H new ATOM 0 HA GLU A 661 -6.555 -1.910 8.668 1.00 0.00 H new ATOM 0 HB2 GLU A 661 -8.481 -2.530 10.229 1.00 0.00 H new ATOM 0 HB3 GLU A 661 -8.166 -1.038 11.093 1.00 0.00 H new ATOM 0 HG2 GLU A 661 -8.343 -0.415 8.297 1.00 0.00 H new ATOM 0 HG3 GLU A 661 -9.704 -1.440 8.708 1.00 0.00 H new ATOM 50 N SER A 662 -4.715 -0.118 9.407 1.00 0.00 N ATOM 51 CA SER A 662 -3.982 1.141 9.467 1.00 0.00 C ATOM 52 C SER A 662 -3.350 1.465 8.117 1.00 0.00 C ATOM 53 O SER A 662 -3.148 0.575 7.290 1.00 0.00 O ATOM 54 CB SER A 662 -2.901 1.076 10.548 1.00 0.00 C ATOM 55 OG SER A 662 -2.408 2.368 10.855 1.00 0.00 O ATOM 0 H SER A 662 -4.184 -0.897 9.018 1.00 0.00 H new ATOM 0 HA SER A 662 -4.688 1.933 9.718 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.309 0.616 11.448 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.082 0.442 10.210 1.00 0.00 H new ATOM 0 HG SER A 662 -2.019 2.364 11.754 1.00 0.00 H new ATOM 61 N CYS A 663 -3.037 2.738 7.897 1.00 0.00 N ATOM 62 CA CYS A 663 -2.426 3.169 6.644 1.00 0.00 C ATOM 63 C CYS A 663 -0.988 2.673 6.543 1.00 0.00 C ATOM 64 O CYS A 663 -0.191 2.851 7.465 1.00 0.00 O ATOM 65 CB CYS A 663 -2.460 4.695 6.542 1.00 0.00 C ATOM 66 SG CYS A 663 -2.046 5.343 4.905 1.00 0.00 S ATOM 0 H CYS A 663 -3.196 3.489 8.569 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.996 2.741 5.820 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.456 5.043 6.816 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.765 5.111 7.271 1.00 0.00 H new ATOM 71 N TRP A 664 -0.667 2.041 5.419 1.00 0.00 N ATOM 72 CA TRP A 664 0.672 1.507 5.191 1.00 0.00 C ATOM 73 C TRP A 664 1.745 2.586 5.342 1.00 0.00 C ATOM 74 O TRP A 664 2.919 2.274 5.537 1.00 0.00 O ATOM 75 CB TRP A 664 0.760 0.872 3.801 1.00 0.00 C ATOM 76 CG TRP A 664 -0.015 -0.405 3.685 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.208 -0.694 4.282 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.348 -1.567 2.929 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.611 -1.963 3.944 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.672 -2.520 3.115 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.435 -1.893 2.114 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.635 -3.777 2.514 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.470 -3.140 1.518 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.442 -4.068 1.720 1.00 0.00 C ATOM 0 H TRP A 664 -1.318 1.885 4.649 1.00 0.00 H new ATOM 0 HA TRP A 664 0.856 0.745 5.949 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.391 1.582 3.060 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.806 0.678 3.563 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.756 -0.022 4.927 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.469 -2.417 4.258 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.233 -1.184 1.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.427 -4.495 2.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.305 -3.403 0.886 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.499 -5.034 1.240 1.00 0.00 H new ATOM 95 N ASN A 665 1.344 3.853 5.251 1.00 0.00 N ATOM 96 CA ASN A 665 2.281 4.964 5.377 1.00 0.00 C ATOM 97 C ASN A 665 2.030 5.744 6.668 1.00 0.00 C ATOM 98 O ASN A 665 2.903 5.836 7.531 1.00 0.00 O ATOM 99 CB ASN A 665 2.155 5.889 4.159 1.00 0.00 C ATOM 100 CG ASN A 665 2.784 7.253 4.382 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.006 7.399 4.357 1.00 0.00 O ATOM 102 ND2 ASN A 665 1.945 8.260 4.601 1.00 0.00 N ATOM 0 H ASN A 665 0.377 4.134 5.091 1.00 0.00 H new ATOM 0 HA ASN A 665 3.294 4.564 5.418 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.626 5.414 3.299 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.101 6.017 3.914 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.307 9.201 4.757 1.00 0.00 H new ATOM 0 HD22 ASN A 665 0.939 8.092 4.613 1.00 0.00 H new ATOM 109 N CYS A 666 0.844 6.336 6.771 1.00 0.00 N ATOM 110 CA CYS A 666 0.487 7.148 7.931 1.00 0.00 C ATOM 111 C CYS A 666 0.701 6.419 9.253 1.00 0.00 C ATOM 112 O CYS A 666 1.203 7.007 10.211 1.00 0.00 O ATOM 113 CB CYS A 666 -0.963 7.620 7.831 1.00 0.00 C ATOM 114 SG CYS A 666 -1.234 8.884 6.572 1.00 0.00 S ATOM 0 H CYS A 666 0.112 6.269 6.064 1.00 0.00 H new ATOM 0 HA CYS A 666 1.156 8.008 7.922 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.600 6.762 7.614 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.275 8.012 8.799 1.00 0.00 H new ATOM 119 N GLY A 667 0.317 5.147 9.317 1.00 0.00 N ATOM 120 CA GLY A 667 0.482 4.396 10.547 1.00 0.00 C ATOM 121 C GLY A 667 -0.634 4.659 11.544 1.00 0.00 C ATOM 122 O GLY A 667 -0.647 4.085 12.633 1.00 0.00 O ATOM 0 H GLY A 667 -0.102 4.627 8.546 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.516 3.331 10.317 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.439 4.654 11.001 1.00 0.00 H new ATOM 126 N ARG A 668 -1.572 5.529 11.174 1.00 0.00 N ATOM 127 CA ARG A 668 -2.691 5.863 12.047 1.00 0.00 C ATOM 128 C ARG A 668 -3.929 5.049 11.690 1.00 0.00 C ATOM 129 O ARG A 668 -4.369 4.198 12.463 1.00 0.00 O ATOM 130 CB ARG A 668 -3.005 7.358 11.961 1.00 0.00 C ATOM 131 CG ARG A 668 -3.653 7.916 13.218 1.00 0.00 C ATOM 132 CD ARG A 668 -5.135 7.580 13.280 1.00 0.00 C ATOM 133 NE ARG A 668 -5.482 6.862 14.505 1.00 0.00 N ATOM 134 CZ ARG A 668 -5.643 7.450 15.688 1.00 0.00 C ATOM 135 NH1 ARG A 668 -5.489 8.763 15.811 1.00 0.00 N ATOM 136 NH2 ARG A 668 -5.960 6.724 16.751 1.00 0.00 N ATOM 0 H ARG A 668 -1.578 6.014 10.277 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.404 5.617 13.069 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.082 7.904 11.765 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.666 7.534 11.112 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -3.151 7.512 14.097 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -3.523 8.998 13.246 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.718 8.499 13.221 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.406 6.974 12.415 1.00 0.00 H new ATOM 0 HE ARG A 668 -5.608 5.851 14.450 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -5.246 9.327 14.996 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -5.614 9.208 16.720 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.080 5.715 16.662 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -6.083 7.174 17.658 1.00 0.00 H new ATOM 150 N LYS A 669 -4.487 5.319 10.517 1.00 0.00 N ATOM 151 CA LYS A 669 -5.678 4.613 10.058 1.00 0.00 C ATOM 152 C LYS A 669 -5.838 4.725 8.544 1.00 0.00 C ATOM 153 O LYS A 669 -5.464 5.731 7.941 1.00 0.00 O ATOM 154 CB LYS A 669 -6.923 5.167 10.754 1.00 0.00 C ATOM 155 CG LYS A 669 -8.071 4.174 10.823 1.00 0.00 C ATOM 156 CD LYS A 669 -9.406 4.842 10.535 1.00 0.00 C ATOM 157 CE LYS A 669 -10.557 4.087 11.180 1.00 0.00 C ATOM 158 NZ LYS A 669 -11.809 4.190 10.379 1.00 0.00 N ATOM 0 H LYS A 669 -4.135 6.021 9.866 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.561 3.560 10.313 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.658 5.474 11.766 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -7.257 6.061 10.227 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -7.902 3.372 10.105 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.098 3.716 11.812 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -9.389 5.867 10.906 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -9.563 4.895 9.458 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.284 3.038 11.294 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.733 4.481 12.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -12.569 3.662 10.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -12.084 5.189 10.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -11.649 3.791 9.432 1.00 0.00 H new ATOM 172 N ALA A 670 -6.402 3.683 7.939 1.00 0.00 N ATOM 173 CA ALA A 670 -6.620 3.658 6.497 1.00 0.00 C ATOM 174 C ALA A 670 -8.036 3.197 6.166 1.00 0.00 C ATOM 175 O ALA A 670 -8.625 2.400 6.897 1.00 0.00 O ATOM 176 CB ALA A 670 -5.596 2.758 5.822 1.00 0.00 C ATOM 0 H ALA A 670 -6.716 2.844 8.427 1.00 0.00 H new ATOM 0 HA ALA A 670 -6.498 4.672 6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -5.772 2.750 4.746 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.593 3.134 6.023 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -5.689 1.745 6.213 1.00 0.00 H new ATOM 182 N SER A 671 -8.581 3.707 5.066 1.00 0.00 N ATOM 183 CA SER A 671 -9.933 3.349 4.647 1.00 0.00 C ATOM 184 C SER A 671 -9.960 2.844 3.204 1.00 0.00 C ATOM 185 O SER A 671 -10.800 2.019 2.844 1.00 0.00 O ATOM 186 CB SER A 671 -10.866 4.553 4.791 1.00 0.00 C ATOM 187 OG SER A 671 -11.159 4.810 6.154 1.00 0.00 O ATOM 0 H SER A 671 -8.109 4.368 4.449 1.00 0.00 H new ATOM 0 HA SER A 671 -10.276 2.542 5.294 1.00 0.00 H new ATOM 0 HB2 SER A 671 -10.402 5.432 4.343 1.00 0.00 H new ATOM 0 HB3 SER A 671 -11.791 4.368 4.245 1.00 0.00 H new ATOM 0 HG SER A 671 -11.755 5.585 6.220 1.00 0.00 H new ATOM 193 N GLU A 672 -9.048 3.350 2.380 1.00 0.00 N ATOM 194 CA GLU A 672 -8.985 2.952 0.978 1.00 0.00 C ATOM 195 C GLU A 672 -8.135 1.697 0.799 1.00 0.00 C ATOM 196 O GLU A 672 -7.204 1.447 1.564 1.00 0.00 O ATOM 197 CB GLU A 672 -8.420 4.091 0.128 1.00 0.00 C ATOM 198 CG GLU A 672 -9.096 5.430 0.380 1.00 0.00 C ATOM 199 CD GLU A 672 -8.917 6.399 -0.772 1.00 0.00 C ATOM 200 OE1 GLU A 672 -8.640 5.937 -1.899 1.00 0.00 O ATOM 201 OE2 GLU A 672 -9.056 7.620 -0.548 1.00 0.00 O ATOM 0 H GLU A 672 -8.344 4.034 2.658 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.999 2.728 0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.353 4.188 0.328 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.524 3.833 -0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.160 5.269 0.552 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.689 5.873 1.289 1.00 0.00 H new ATOM 208 N THR A 673 -8.473 0.910 -0.218 1.00 0.00 N ATOM 209 CA THR A 673 -7.755 -0.328 -0.507 1.00 0.00 C ATOM 210 C THR A 673 -7.353 -0.398 -1.977 1.00 0.00 C ATOM 211 O THR A 673 -8.120 -0.011 -2.859 1.00 0.00 O ATOM 212 CB THR A 673 -8.621 -1.537 -0.145 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.990 -1.498 1.223 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.937 -2.863 -0.397 1.00 0.00 C ATOM 0 H THR A 673 -9.242 1.108 -0.858 1.00 0.00 H new ATOM 0 HA THR A 673 -6.848 -0.342 0.097 1.00 0.00 H new ATOM 0 HB THR A 673 -9.495 -1.469 -0.793 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.544 -2.278 1.435 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.607 -3.677 -0.119 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.684 -2.947 -1.454 1.00 0.00 H new ATOM 0 HG23 THR A 673 -7.027 -2.922 0.200 1.00 0.00 H new ATOM 222 N CYS A 674 -6.146 -0.896 -2.235 1.00 0.00 N ATOM 223 CA CYS A 674 -5.640 -1.021 -3.599 1.00 0.00 C ATOM 224 C CYS A 674 -6.658 -1.713 -4.501 1.00 0.00 C ATOM 225 O CYS A 674 -7.068 -2.843 -4.237 1.00 0.00 O ATOM 226 CB CYS A 674 -4.323 -1.799 -3.607 1.00 0.00 C ATOM 227 SG CYS A 674 -3.493 -1.836 -5.214 1.00 0.00 S ATOM 0 H CYS A 674 -5.499 -1.220 -1.516 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.465 -0.017 -3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.649 -1.358 -2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.517 -2.823 -3.287 1.00 0.00 H new ATOM 232 N SER A 675 -7.056 -1.032 -5.567 1.00 0.00 N ATOM 233 CA SER A 675 -8.020 -1.589 -6.508 1.00 0.00 C ATOM 234 C SER A 675 -7.353 -2.597 -7.443 1.00 0.00 C ATOM 235 O SER A 675 -8.030 -3.375 -8.115 1.00 0.00 O ATOM 236 CB SER A 675 -8.670 -0.470 -7.324 1.00 0.00 C ATOM 237 OG SER A 675 -7.795 0.635 -7.463 1.00 0.00 O ATOM 0 H SER A 675 -6.728 -0.095 -5.802 1.00 0.00 H new ATOM 0 HA SER A 675 -8.789 -2.108 -5.937 1.00 0.00 H new ATOM 0 HB2 SER A 675 -8.944 -0.847 -8.309 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.591 -0.149 -6.838 1.00 0.00 H new ATOM 0 HG SER A 675 -8.234 1.335 -7.990 1.00 0.00 H new ATOM 243 N GLY A 676 -6.023 -2.570 -7.489 1.00 0.00 N ATOM 244 CA GLY A 676 -5.291 -3.478 -8.354 1.00 0.00 C ATOM 245 C GLY A 676 -5.025 -4.830 -7.716 1.00 0.00 C ATOM 246 O GLY A 676 -4.981 -5.844 -8.413 1.00 0.00 O ATOM 0 H GLY A 676 -5.440 -1.936 -6.943 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.854 -3.623 -9.276 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.341 -3.020 -8.629 1.00 0.00 H new ATOM 250 N CYS A 677 -4.842 -4.860 -6.398 1.00 0.00 N ATOM 251 CA CYS A 677 -4.575 -6.118 -5.704 1.00 0.00 C ATOM 252 C CYS A 677 -5.554 -6.358 -4.552 1.00 0.00 C ATOM 253 O CYS A 677 -5.557 -7.434 -3.954 1.00 0.00 O ATOM 254 CB CYS A 677 -3.135 -6.148 -5.186 1.00 0.00 C ATOM 255 SG CYS A 677 -2.777 -4.927 -3.904 1.00 0.00 S ATOM 0 H CYS A 677 -4.873 -4.038 -5.795 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.714 -6.922 -6.427 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.924 -7.142 -4.793 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.457 -5.986 -6.024 1.00 0.00 H new ATOM 260 N ASN A 678 -6.385 -5.364 -4.242 1.00 0.00 N ATOM 261 CA ASN A 678 -7.361 -5.494 -3.163 1.00 0.00 C ATOM 262 C ASN A 678 -6.685 -5.860 -1.843 1.00 0.00 C ATOM 263 O ASN A 678 -7.303 -6.463 -0.966 1.00 0.00 O ATOM 264 CB ASN A 678 -8.408 -6.550 -3.520 1.00 0.00 C ATOM 265 CG ASN A 678 -9.242 -6.153 -4.722 1.00 0.00 C ATOM 266 OD1 ASN A 678 -10.153 -5.331 -4.616 1.00 0.00 O ATOM 267 ND2 ASN A 678 -8.936 -6.737 -5.875 1.00 0.00 N ATOM 0 H ASN A 678 -6.402 -4.464 -4.721 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.850 -4.528 -3.039 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.910 -7.498 -3.724 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -9.063 -6.712 -2.664 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -9.464 -6.510 -6.718 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -8.173 -7.413 -5.918 1.00 0.00 H new ATOM 274 N THR A 679 -5.412 -5.500 -1.710 1.00 0.00 N ATOM 275 CA THR A 679 -4.656 -5.800 -0.498 1.00 0.00 C ATOM 276 C THR A 679 -4.183 -4.523 0.189 1.00 0.00 C ATOM 277 O THR A 679 -4.574 -4.233 1.320 1.00 0.00 O ATOM 278 CB THR A 679 -3.455 -6.686 -0.830 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.870 -7.863 -1.502 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.667 -7.108 0.392 1.00 0.00 C ATOM 0 H THR A 679 -4.883 -5.001 -2.425 1.00 0.00 H new ATOM 0 HA THR A 679 -5.318 -6.331 0.186 1.00 0.00 H new ATOM 0 HB THR A 679 -2.812 -6.076 -1.464 1.00 0.00 H new ATOM 0 HG1 THR A 679 -4.302 -7.622 -2.348 1.00 0.00 H new ATOM 0 HG21 THR A 679 -1.829 -7.734 0.086 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.290 -6.223 0.905 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.314 -7.671 1.065 1.00 0.00 H new ATOM 288 N ALA A 680 -3.336 -3.764 -0.501 1.00 0.00 N ATOM 289 CA ALA A 680 -2.803 -2.517 0.039 1.00 0.00 C ATOM 290 C ALA A 680 -3.918 -1.623 0.575 1.00 0.00 C ATOM 291 O ALA A 680 -5.008 -1.567 0.008 1.00 0.00 O ATOM 292 CB ALA A 680 -2.001 -1.783 -1.026 1.00 0.00 C ATOM 0 H ALA A 680 -3.003 -3.992 -1.438 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.144 -2.765 0.871 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.609 -0.855 -0.611 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.173 -2.411 -1.356 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.646 -1.557 -1.875 1.00 0.00 H new ATOM 298 N ARG A 681 -3.637 -0.928 1.673 1.00 0.00 N ATOM 299 CA ARG A 681 -4.618 -0.039 2.285 1.00 0.00 C ATOM 300 C ARG A 681 -4.017 1.341 2.535 1.00 0.00 C ATOM 301 O ARG A 681 -2.846 1.461 2.895 1.00 0.00 O ATOM 302 CB ARG A 681 -5.125 -0.637 3.600 1.00 0.00 C ATOM 303 CG ARG A 681 -6.642 -0.696 3.697 1.00 0.00 C ATOM 304 CD ARG A 681 -7.123 -2.073 4.127 1.00 0.00 C ATOM 305 NE ARG A 681 -8.571 -2.216 3.993 1.00 0.00 N ATOM 306 CZ ARG A 681 -9.231 -3.344 4.242 1.00 0.00 C ATOM 307 NH1 ARG A 681 -8.579 -4.430 4.639 1.00 0.00 N ATOM 308 NH2 ARG A 681 -10.548 -3.387 4.095 1.00 0.00 N ATOM 0 H ARG A 681 -2.739 -0.963 2.156 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.457 0.070 1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.723 -1.644 3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -4.739 -0.047 4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -6.991 0.051 4.410 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -7.079 -0.443 2.731 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -6.627 -2.834 3.525 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -6.836 -2.249 5.164 1.00 0.00 H new ATOM 0 HE ARG A 681 -9.108 -1.403 3.691 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -7.566 -4.403 4.755 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -9.091 -5.292 4.828 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -11.055 -2.556 3.791 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -11.054 -4.252 4.286 1.00 0.00 H new ATOM 322 N TYR A 682 -4.823 2.381 2.342 1.00 0.00 N ATOM 323 CA TYR A 682 -4.368 3.751 2.547 1.00 0.00 C ATOM 324 C TYR A 682 -5.520 4.642 3.000 1.00 0.00 C ATOM 325 O TYR A 682 -6.682 4.235 2.977 1.00 0.00 O ATOM 326 CB TYR A 682 -3.752 4.303 1.260 1.00 0.00 C ATOM 327 CG TYR A 682 -2.579 3.492 0.757 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.303 3.689 1.269 1.00 0.00 C ATOM 329 CD2 TYR A 682 -2.749 2.528 -0.229 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.229 2.948 0.812 1.00 0.00 C ATOM 331 CE2 TYR A 682 -1.680 1.782 -0.689 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.423 1.996 -0.166 1.00 0.00 C ATOM 333 OH TYR A 682 0.643 1.256 -0.622 1.00 0.00 O ATOM 0 H TYR A 682 -5.795 2.300 2.044 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.609 3.745 3.329 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.518 4.338 0.486 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.427 5.329 1.433 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.147 4.433 2.036 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -3.732 2.359 -0.643 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.757 3.114 1.219 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -1.829 1.035 -1.455 1.00 0.00 H new ATOM 0 HH TYR A 682 0.336 0.629 -1.309 1.00 0.00 H new ATOM 343 N CYS A 683 -5.186 5.859 3.414 1.00 0.00 N ATOM 344 CA CYS A 683 -6.188 6.812 3.880 1.00 0.00 C ATOM 345 C CYS A 683 -6.546 7.828 2.795 1.00 0.00 C ATOM 346 O CYS A 683 -7.557 8.524 2.901 1.00 0.00 O ATOM 347 CB CYS A 683 -5.686 7.539 5.127 1.00 0.00 C ATOM 348 SG CYS A 683 -4.284 8.637 4.825 1.00 0.00 S ATOM 0 H CYS A 683 -4.228 6.210 3.437 1.00 0.00 H new ATOM 0 HA CYS A 683 -7.089 6.250 4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.505 8.121 5.550 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.400 6.800 5.875 1.00 0.00 H new ATOM 353 N GLY A 684 -5.717 7.921 1.758 1.00 0.00 N ATOM 354 CA GLY A 684 -5.983 8.868 0.690 1.00 0.00 C ATOM 355 C GLY A 684 -5.276 8.518 -0.605 1.00 0.00 C ATOM 356 O GLY A 684 -4.500 7.564 -0.661 1.00 0.00 O ATOM 0 H GLY A 684 -4.872 7.362 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.057 8.912 0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.673 9.863 1.009 1.00 0.00 H new ATOM 360 N SER A 685 -5.550 9.295 -1.649 1.00 0.00 N ATOM 361 CA SER A 685 -4.943 9.072 -2.957 1.00 0.00 C ATOM 362 C SER A 685 -3.447 9.367 -2.927 1.00 0.00 C ATOM 363 O SER A 685 -2.652 8.651 -3.537 1.00 0.00 O ATOM 364 CB SER A 685 -5.625 9.945 -4.013 1.00 0.00 C ATOM 365 OG SER A 685 -5.757 9.250 -5.241 1.00 0.00 O ATOM 0 H SER A 685 -6.191 10.088 -1.614 1.00 0.00 H new ATOM 0 HA SER A 685 -5.080 8.022 -3.216 1.00 0.00 H new ATOM 0 HB2 SER A 685 -6.609 10.250 -3.657 1.00 0.00 H new ATOM 0 HB3 SER A 685 -5.045 10.855 -4.167 1.00 0.00 H new ATOM 0 HG SER A 685 -6.197 9.828 -5.899 1.00 0.00 H new ATOM 371 N PHE A 686 -3.067 10.425 -2.216 1.00 0.00 N ATOM 372 CA PHE A 686 -1.664 10.809 -2.113 1.00 0.00 C ATOM 373 C PHE A 686 -0.848 9.692 -1.471 1.00 0.00 C ATOM 374 O PHE A 686 0.224 9.333 -1.958 1.00 0.00 O ATOM 375 CB PHE A 686 -1.520 12.100 -1.302 1.00 0.00 C ATOM 376 CG PHE A 686 -1.931 11.961 0.136 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.266 12.040 0.501 1.00 0.00 C ATOM 378 CD2 PHE A 686 -0.982 11.753 1.124 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.646 11.915 1.824 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.356 11.627 2.448 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.689 11.708 2.799 1.00 0.00 C ATOM 0 H PHE A 686 -3.710 11.030 -1.704 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.283 10.984 -3.119 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.482 12.430 -1.343 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.122 12.880 -1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.018 12.201 -0.257 1.00 0.00 H new ATOM 0 HD2 PHE A 686 0.062 11.689 0.856 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.689 11.979 2.095 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.606 11.465 3.208 1.00 0.00 H new ATOM 0 HZ PHE A 686 -2.983 11.610 3.834 1.00 0.00 H new ATOM 391 N CYS A 687 -1.366 9.144 -0.377 1.00 0.00 N ATOM 392 CA CYS A 687 -0.691 8.064 0.333 1.00 0.00 C ATOM 393 C CYS A 687 -0.454 6.876 -0.591 1.00 0.00 C ATOM 394 O CYS A 687 0.577 6.209 -0.510 1.00 0.00 O ATOM 395 CB CYS A 687 -1.516 7.625 1.542 1.00 0.00 C ATOM 396 SG CYS A 687 -1.139 8.535 3.056 1.00 0.00 S ATOM 0 H CYS A 687 -2.253 9.431 0.038 1.00 0.00 H new ATOM 0 HA CYS A 687 0.274 8.436 0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.574 7.747 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.348 6.562 1.717 1.00 0.00 H new ATOM 401 N GLN A 688 -1.411 6.625 -1.478 1.00 0.00 N ATOM 402 CA GLN A 688 -1.301 5.526 -2.427 1.00 0.00 C ATOM 403 C GLN A 688 -0.192 5.803 -3.436 1.00 0.00 C ATOM 404 O GLN A 688 0.520 4.892 -3.855 1.00 0.00 O ATOM 405 CB GLN A 688 -2.629 5.318 -3.157 1.00 0.00 C ATOM 406 CG GLN A 688 -3.691 4.637 -2.309 1.00 0.00 C ATOM 407 CD GLN A 688 -5.099 4.939 -2.785 1.00 0.00 C ATOM 408 OE1 GLN A 688 -5.655 5.995 -2.484 1.00 0.00 O ATOM 409 NE2 GLN A 688 -5.683 4.010 -3.533 1.00 0.00 N ATOM 0 H GLN A 688 -2.271 7.168 -1.559 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.056 4.619 -1.875 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.007 6.285 -3.489 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -2.452 4.721 -4.051 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -3.529 3.559 -2.327 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -3.585 4.959 -1.273 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -5.185 3.149 -3.758 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -6.630 4.158 -3.882 1.00 0.00 H new ATOM 418 N HIS A 689 -0.050 7.069 -3.821 1.00 0.00 N ATOM 419 CA HIS A 689 0.975 7.469 -4.781 1.00 0.00 C ATOM 420 C HIS A 689 2.365 7.407 -4.155 1.00 0.00 C ATOM 421 O HIS A 689 3.326 6.984 -4.797 1.00 0.00 O ATOM 422 CB HIS A 689 0.699 8.883 -5.295 1.00 0.00 C ATOM 423 CG HIS A 689 -0.544 8.988 -6.122 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.314 10.130 -6.183 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.151 8.084 -6.929 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.340 9.925 -6.989 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.264 8.692 -7.455 1.00 0.00 N ATOM 0 H HIS A 689 -0.632 7.835 -3.483 1.00 0.00 H new ATOM 0 HA HIS A 689 0.942 6.771 -5.618 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.618 9.560 -4.445 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.550 9.217 -5.889 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -0.821 7.074 -7.122 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.110 10.644 -7.227 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -2.925 8.261 -8.101 1.00 0.00 H new ATOM 436 N LYS A 690 2.464 7.831 -2.899 1.00 0.00 N ATOM 437 CA LYS A 690 3.739 7.820 -2.190 1.00 0.00 C ATOM 438 C LYS A 690 4.251 6.393 -2.031 1.00 0.00 C ATOM 439 O LYS A 690 5.431 6.117 -2.246 1.00 0.00 O ATOM 440 CB LYS A 690 3.589 8.479 -0.818 1.00 0.00 C ATOM 441 CG LYS A 690 3.232 9.954 -0.888 1.00 0.00 C ATOM 442 CD LYS A 690 4.456 10.811 -1.169 1.00 0.00 C ATOM 443 CE LYS A 690 4.068 12.166 -1.739 1.00 0.00 C ATOM 444 NZ LYS A 690 3.824 13.170 -0.667 1.00 0.00 N ATOM 0 H LYS A 690 1.679 8.186 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 690 4.463 8.386 -2.776 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.818 7.954 -0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.522 8.365 -0.266 1.00 0.00 H new ATOM 0 HG2 LYS A 690 2.488 10.113 -1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.777 10.264 0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 690 5.023 10.951 -0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 690 5.110 10.294 -1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 690 4.860 12.523 -2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 690 3.170 12.060 -2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 3.562 14.080 -1.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.051 12.842 -0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.688 13.290 -0.101 1.00 0.00 H new ATOM 458 N ASP A 691 3.352 5.491 -1.657 1.00 0.00 N ATOM 459 CA ASP A 691 3.705 4.089 -1.473 1.00 0.00 C ATOM 460 C ASP A 691 3.615 3.322 -2.791 1.00 0.00 C ATOM 461 O ASP A 691 4.148 2.220 -2.913 1.00 0.00 O ATOM 462 CB ASP A 691 2.790 3.445 -0.429 1.00 0.00 C ATOM 463 CG ASP A 691 3.112 3.902 0.980 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.255 5.125 1.188 1.00 0.00 O ATOM 465 OD2 ASP A 691 3.223 3.037 1.874 1.00 0.00 O ATOM 0 H ASP A 691 2.372 5.706 -1.475 1.00 0.00 H new ATOM 0 HA ASP A 691 4.736 4.044 -1.121 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.753 3.688 -0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 691 2.884 2.361 -0.487 1.00 0.00 H new ATOM 470 N TRP A 692 2.929 3.906 -3.771 1.00 0.00 N ATOM 471 CA TRP A 692 2.753 3.279 -5.077 1.00 0.00 C ATOM 472 C TRP A 692 4.092 2.856 -5.682 1.00 0.00 C ATOM 473 O TRP A 692 4.214 1.747 -6.203 1.00 0.00 O ATOM 474 CB TRP A 692 2.010 4.247 -6.010 1.00 0.00 C ATOM 475 CG TRP A 692 2.361 4.115 -7.464 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.721 5.127 -8.304 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.382 2.916 -8.247 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.967 4.635 -9.561 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.766 3.279 -9.554 1.00 0.00 C ATOM 480 CE3 TRP A 692 2.116 1.572 -7.972 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.888 2.346 -10.580 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.238 0.647 -8.992 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.621 1.037 -10.281 1.00 0.00 C ATOM 0 H TRP A 692 2.483 4.819 -3.683 1.00 0.00 H new ATOM 0 HA TRP A 692 2.160 2.373 -4.952 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.938 4.090 -5.894 1.00 0.00 H new ATOM 0 HB3 TRP A 692 2.219 5.268 -5.692 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.801 6.166 -8.021 1.00 0.00 H new ATOM 0 HE1 TRP A 692 3.253 5.188 -10.369 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.820 1.262 -6.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 3.183 2.644 -11.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 2.034 -0.394 -8.791 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.708 0.289 -11.056 1.00 0.00 H new ATOM 494 N GLU A 693 5.094 3.729 -5.617 1.00 0.00 N ATOM 495 CA GLU A 693 6.404 3.402 -6.171 1.00 0.00 C ATOM 496 C GLU A 693 6.939 2.113 -5.552 1.00 0.00 C ATOM 497 O GLU A 693 7.383 1.209 -6.255 1.00 0.00 O ATOM 498 CB GLU A 693 7.387 4.548 -5.927 1.00 0.00 C ATOM 499 CG GLU A 693 8.666 4.439 -6.742 1.00 0.00 C ATOM 500 CD GLU A 693 8.617 5.260 -8.016 1.00 0.00 C ATOM 501 OE1 GLU A 693 8.555 6.503 -7.919 1.00 0.00 O ATOM 502 OE2 GLU A 693 8.640 4.659 -9.111 1.00 0.00 O ATOM 0 H GLU A 693 5.026 4.654 -5.193 1.00 0.00 H new ATOM 0 HA GLU A 693 6.295 3.255 -7.246 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.896 5.492 -6.162 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.643 4.577 -4.868 1.00 0.00 H new ATOM 0 HG2 GLU A 693 9.509 4.768 -6.134 1.00 0.00 H new ATOM 0 HG3 GLU A 693 8.844 3.394 -6.994 1.00 0.00 H new ATOM 509 N LYS A 694 6.859 2.022 -4.231 1.00 0.00 N ATOM 510 CA LYS A 694 7.297 0.830 -3.519 1.00 0.00 C ATOM 511 C LYS A 694 6.333 -0.325 -3.773 1.00 0.00 C ATOM 512 O LYS A 694 6.736 -1.486 -3.841 1.00 0.00 O ATOM 513 CB LYS A 694 7.395 1.112 -2.018 1.00 0.00 C ATOM 514 CG LYS A 694 8.399 2.199 -1.668 1.00 0.00 C ATOM 515 CD LYS A 694 7.708 3.506 -1.310 1.00 0.00 C ATOM 516 CE LYS A 694 8.351 4.689 -2.017 1.00 0.00 C ATOM 517 NZ LYS A 694 9.393 5.341 -1.177 1.00 0.00 N ATOM 0 H LYS A 694 6.494 2.761 -3.630 1.00 0.00 H new ATOM 0 HA LYS A 694 8.284 0.551 -3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.412 1.403 -1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.672 0.193 -1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.014 1.871 -0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 694 9.070 2.361 -2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 694 6.654 3.448 -1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 694 7.751 3.658 -0.232 1.00 0.00 H new ATOM 0 HE2 LYS A 694 8.798 4.353 -2.953 1.00 0.00 H new ATOM 0 HE3 LYS A 694 7.583 5.419 -2.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 9.806 6.142 -1.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 8.963 5.685 -0.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.139 4.652 -0.953 1.00 0.00 H new ATOM 531 N HIS A 695 5.051 0.008 -3.876 1.00 0.00 N ATOM 532 CA HIS A 695 4.000 -0.984 -4.081 1.00 0.00 C ATOM 533 C HIS A 695 4.179 -1.798 -5.362 1.00 0.00 C ATOM 534 O HIS A 695 3.784 -2.963 -5.413 1.00 0.00 O ATOM 535 CB HIS A 695 2.634 -0.299 -4.096 1.00 0.00 C ATOM 536 CG HIS A 695 1.499 -1.235 -3.828 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.594 -2.344 -3.016 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.221 -1.213 -4.284 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.399 -2.949 -3.006 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.470 -2.303 -3.759 1.00 0.00 N ATOM 0 H HIS A 695 4.711 0.968 -3.820 1.00 0.00 H new ATOM 0 HA HIS A 695 4.067 -1.684 -3.248 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.625 0.495 -3.349 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.484 0.175 -5.066 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.426 -2.650 -2.512 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.194 -0.469 -4.948 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.176 -3.849 -2.453 1.00 0.00 H new ATOM 548 N HIS A 696 4.753 -1.197 -6.403 1.00 0.00 N ATOM 549 CA HIS A 696 4.939 -1.911 -7.664 1.00 0.00 C ATOM 550 C HIS A 696 5.959 -3.039 -7.530 1.00 0.00 C ATOM 551 O HIS A 696 6.099 -3.864 -8.433 1.00 0.00 O ATOM 552 CB HIS A 696 5.334 -0.955 -8.799 1.00 0.00 C ATOM 553 CG HIS A 696 6.669 -0.286 -8.639 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.813 -0.941 -8.222 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.041 0.995 -8.874 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.824 -0.091 -8.206 1.00 0.00 C ATOM 557 NE2 HIS A 696 8.383 1.089 -8.598 1.00 0.00 N ATOM 0 H HIS A 696 5.092 -0.235 -6.400 1.00 0.00 H new ATOM 0 HA HIS A 696 3.979 -2.359 -7.919 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.335 -1.511 -9.737 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.568 -0.184 -8.886 1.00 0.00 H new ATOM 0 HD2 HIS A 696 6.401 1.795 -9.215 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.839 -0.323 -7.920 1.00 0.00 H new ATOM 0 HE2 HIS A 696 8.947 1.934 -8.682 1.00 0.00 H new ATOM 566 N HIS A 697 6.656 -3.089 -6.397 1.00 0.00 N ATOM 567 CA HIS A 697 7.638 -4.139 -6.156 1.00 0.00 C ATOM 568 C HIS A 697 6.944 -5.460 -5.841 1.00 0.00 C ATOM 569 O HIS A 697 7.471 -6.535 -6.129 1.00 0.00 O ATOM 570 CB HIS A 697 8.567 -3.749 -5.005 1.00 0.00 C ATOM 571 CG HIS A 697 9.677 -2.833 -5.415 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.623 -3.171 -6.360 1.00 0.00 N ATOM 573 CD2 HIS A 697 9.992 -1.582 -5.003 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.471 -2.169 -6.510 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.109 -1.193 -5.699 1.00 0.00 N ATOM 0 H HIS A 697 6.559 -2.417 -5.636 1.00 0.00 H new ATOM 0 HA HIS A 697 8.233 -4.263 -7.061 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.980 -3.268 -4.223 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.995 -4.653 -4.572 1.00 0.00 H new ATOM 0 HD2 HIS A 697 9.463 -0.999 -4.264 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.316 -2.152 -7.182 1.00 0.00 H new ATOM 0 HE2 HIS A 697 11.583 -0.295 -5.605 1.00 0.00 H new ATOM 584 N ILE A 698 5.760 -5.372 -5.237 1.00 0.00 N ATOM 585 CA ILE A 698 4.998 -6.562 -4.871 1.00 0.00 C ATOM 586 C ILE A 698 3.597 -6.558 -5.486 1.00 0.00 C ATOM 587 O ILE A 698 2.827 -7.497 -5.284 1.00 0.00 O ATOM 588 CB ILE A 698 4.866 -6.692 -3.340 1.00 0.00 C ATOM 589 CG1 ILE A 698 4.135 -5.478 -2.761 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.238 -6.845 -2.701 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.694 -5.759 -2.395 1.00 0.00 C ATOM 0 H ILE A 698 5.309 -4.490 -4.992 1.00 0.00 H new ATOM 0 HA ILE A 698 5.554 -7.413 -5.265 1.00 0.00 H new ATOM 0 HB ILE A 698 4.280 -7.584 -3.117 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.666 -5.133 -1.874 1.00 0.00 H new ATOM 0 HG13 ILE A 698 4.165 -4.665 -3.487 1.00 0.00 H new ATOM 0 HG21 ILE A 698 6.128 -6.936 -1.620 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.724 -7.739 -3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.846 -5.971 -2.932 1.00 0.00 H new ATOM 0 HD11 ILE A 698 2.238 -4.855 -1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 698 2.148 -6.075 -3.284 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.656 -6.550 -1.646 1.00 0.00 H new ATOM 603 N CYS A 699 3.266 -5.506 -6.231 1.00 0.00 N ATOM 604 CA CYS A 699 1.953 -5.404 -6.861 1.00 0.00 C ATOM 605 C CYS A 699 2.039 -5.721 -8.350 1.00 0.00 C ATOM 606 O CYS A 699 3.042 -5.428 -9.002 1.00 0.00 O ATOM 607 CB CYS A 699 1.370 -4.004 -6.657 1.00 0.00 C ATOM 608 SG CYS A 699 -0.418 -3.903 -6.914 1.00 0.00 S ATOM 0 H CYS A 699 3.885 -4.716 -6.412 1.00 0.00 H new ATOM 0 HA CYS A 699 1.295 -6.134 -6.390 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.600 -3.670 -5.645 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.864 -3.313 -7.340 1.00 0.00 H new ATOM 613 N GLY A 700 0.981 -6.324 -8.883 1.00 0.00 N ATOM 614 CA GLY A 700 0.956 -6.673 -10.290 1.00 0.00 C ATOM 615 C GLY A 700 1.353 -8.116 -10.536 1.00 0.00 C ATOM 616 O GLY A 700 1.840 -8.458 -11.613 1.00 0.00 O ATOM 0 H GLY A 700 0.140 -6.577 -8.364 1.00 0.00 H new ATOM 0 HA2 GLY A 700 -0.045 -6.502 -10.686 1.00 0.00 H new ATOM 0 HA3 GLY A 700 1.632 -6.015 -10.837 1.00 0.00 H new ATOM 620 N GLN A 701 1.146 -8.964 -9.533 1.00 0.00 N ATOM 621 CA GLN A 701 1.486 -10.378 -9.644 1.00 0.00 C ATOM 622 C GLN A 701 0.325 -11.256 -9.187 1.00 0.00 C ATOM 623 O GLN A 701 0.531 -12.360 -8.682 1.00 0.00 O ATOM 624 CB GLN A 701 2.733 -10.690 -8.815 1.00 0.00 C ATOM 625 CG GLN A 701 3.920 -9.797 -9.142 1.00 0.00 C ATOM 626 CD GLN A 701 4.992 -10.519 -9.934 1.00 0.00 C ATOM 627 OE1 GLN A 701 4.719 -11.096 -10.987 1.00 0.00 O ATOM 628 NE2 GLN A 701 6.221 -10.488 -9.431 1.00 0.00 N ATOM 0 H GLN A 701 0.744 -8.696 -8.634 1.00 0.00 H new ATOM 0 HA GLN A 701 1.690 -10.595 -10.692 1.00 0.00 H new ATOM 0 HB2 GLN A 701 2.491 -10.586 -7.757 1.00 0.00 H new ATOM 0 HB3 GLN A 701 3.016 -11.730 -8.977 1.00 0.00 H new ATOM 0 HG2 GLN A 701 3.574 -8.933 -9.709 1.00 0.00 H new ATOM 0 HG3 GLN A 701 4.351 -9.418 -8.215 1.00 0.00 H new ATOM 0 HE21 GLN A 701 6.401 -9.998 -8.555 1.00 0.00 H new ATOM 0 HE22 GLN A 701 6.984 -10.955 -9.921 1.00 0.00 H new ATOM 637 N THR A 702 -0.894 -10.760 -9.370 1.00 0.00 N ATOM 638 CA THR A 702 -2.088 -11.501 -8.977 1.00 0.00 C ATOM 639 C THR A 702 -2.970 -11.791 -10.186 1.00 0.00 C ATOM 640 O THR A 702 -3.486 -12.898 -10.340 1.00 0.00 O ATOM 641 CB THR A 702 -2.880 -10.715 -7.930 1.00 0.00 C ATOM 642 OG1 THR A 702 -3.488 -9.576 -8.512 1.00 0.00 O ATOM 643 CG2 THR A 702 -2.033 -10.242 -6.769 1.00 0.00 C ATOM 0 H THR A 702 -1.082 -9.849 -9.788 1.00 0.00 H new ATOM 0 HA THR A 702 -1.771 -12.450 -8.545 1.00 0.00 H new ATOM 0 HB THR A 702 -3.628 -11.411 -7.552 1.00 0.00 H new ATOM 0 HG1 THR A 702 -3.991 -9.088 -7.827 1.00 0.00 H new ATOM 0 HG21 THR A 702 -2.656 -9.692 -6.064 1.00 0.00 H new ATOM 0 HG22 THR A 702 -1.590 -11.102 -6.267 1.00 0.00 H new ATOM 0 HG23 THR A 702 -1.241 -9.590 -7.138 1.00 0.00 H new ATOM 651 N LEU A 703 -3.137 -10.789 -11.043 1.00 0.00 N ATOM 652 CA LEU A 703 -3.955 -10.936 -12.241 1.00 0.00 C ATOM 653 C LEU A 703 -3.080 -11.104 -13.478 1.00 0.00 C ATOM 654 O LEU A 703 -3.409 -11.870 -14.385 1.00 0.00 O ATOM 655 CB LEU A 703 -4.871 -9.722 -12.410 1.00 0.00 C ATOM 656 CG LEU A 703 -6.198 -10.005 -13.115 1.00 0.00 C ATOM 657 CD1 LEU A 703 -7.126 -10.797 -12.207 1.00 0.00 C ATOM 658 CD2 LEU A 703 -6.857 -8.704 -13.549 1.00 0.00 C ATOM 0 H LEU A 703 -2.717 -9.867 -10.930 1.00 0.00 H new ATOM 0 HA LEU A 703 -4.567 -11.831 -12.127 1.00 0.00 H new ATOM 0 HB2 LEU A 703 -5.082 -9.305 -11.425 1.00 0.00 H new ATOM 0 HB3 LEU A 703 -4.335 -8.957 -12.971 1.00 0.00 H new ATOM 0 HG LEU A 703 -5.996 -10.602 -14.004 1.00 0.00 H new ATOM 0 HD11 LEU A 703 -8.065 -10.989 -12.725 1.00 0.00 H new ATOM 0 HD12 LEU A 703 -6.656 -11.745 -11.944 1.00 0.00 H new ATOM 0 HD13 LEU A 703 -7.322 -10.225 -11.300 1.00 0.00 H new ATOM 0 HD21 LEU A 703 -7.800 -8.923 -14.049 1.00 0.00 H new ATOM 0 HD22 LEU A 703 -7.046 -8.082 -12.674 1.00 0.00 H new ATOM 0 HD23 LEU A 703 -6.197 -8.173 -14.235 1.00 0.00 H new ATOM 670 N GLN A 704 -1.963 -10.384 -13.509 1.00 0.00 N ATOM 671 CA GLN A 704 -1.039 -10.453 -14.634 1.00 0.00 C ATOM 672 C GLN A 704 -1.728 -10.044 -15.932 1.00 0.00 C ATOM 673 O GLN A 704 -2.136 -10.894 -16.724 1.00 0.00 O ATOM 674 CB GLN A 704 -0.472 -11.868 -14.769 1.00 0.00 C ATOM 675 CG GLN A 704 0.679 -12.155 -13.818 1.00 0.00 C ATOM 676 CD GLN A 704 1.932 -11.376 -14.168 1.00 0.00 C ATOM 677 OE1 GLN A 704 2.127 -10.974 -15.315 1.00 0.00 O ATOM 678 NE2 GLN A 704 2.790 -11.159 -13.178 1.00 0.00 N ATOM 0 H GLN A 704 -1.676 -9.746 -12.767 1.00 0.00 H new ATOM 0 HA GLN A 704 -0.222 -9.757 -14.443 1.00 0.00 H new ATOM 0 HB2 GLN A 704 -1.270 -12.589 -14.589 1.00 0.00 H new ATOM 0 HB3 GLN A 704 -0.132 -12.018 -15.794 1.00 0.00 H new ATOM 0 HG2 GLN A 704 0.375 -11.909 -12.801 1.00 0.00 H new ATOM 0 HG3 GLN A 704 0.902 -13.222 -13.835 1.00 0.00 H new ATOM 0 HE21 GLN A 704 2.588 -11.510 -12.242 1.00 0.00 H new ATOM 0 HE22 GLN A 704 3.651 -10.641 -13.354 1.00 0.00 H new ATOM 687 N ALA A 705 -1.855 -8.738 -16.142 1.00 0.00 N ATOM 688 CA ALA A 705 -2.495 -8.216 -17.344 1.00 0.00 C ATOM 689 C ALA A 705 -1.530 -7.351 -18.147 1.00 0.00 C ATOM 690 O ALA A 705 -1.485 -7.430 -19.375 1.00 0.00 O ATOM 691 CB ALA A 705 -3.738 -7.420 -16.976 1.00 0.00 C ATOM 0 H ALA A 705 -1.523 -8.022 -15.496 1.00 0.00 H new ATOM 0 HA ALA A 705 -2.789 -9.061 -17.966 1.00 0.00 H new ATOM 0 HB1 ALA A 705 -4.206 -7.036 -17.883 1.00 0.00 H new ATOM 0 HB2 ALA A 705 -4.441 -8.066 -16.450 1.00 0.00 H new ATOM 0 HB3 ALA A 705 -3.459 -6.587 -16.331 1.00 0.00 H new ATOM 697 N GLN A 706 -0.759 -6.526 -17.447 1.00 0.00 N ATOM 698 CA GLN A 706 0.206 -5.646 -18.095 1.00 0.00 C ATOM 699 C GLN A 706 1.233 -6.452 -18.884 1.00 0.00 C ATOM 700 O GLN A 706 1.668 -6.039 -19.958 1.00 0.00 O ATOM 701 CB GLN A 706 0.913 -4.777 -17.054 1.00 0.00 C ATOM 702 CG GLN A 706 1.641 -5.577 -15.987 1.00 0.00 C ATOM 703 CD GLN A 706 2.230 -4.700 -14.900 1.00 0.00 C ATOM 704 OE1 GLN A 706 1.649 -3.680 -14.527 1.00 0.00 O ATOM 705 NE2 GLN A 706 3.389 -5.093 -14.385 1.00 0.00 N ATOM 0 H GLN A 706 -0.784 -6.448 -16.430 1.00 0.00 H new ATOM 0 HA GLN A 706 -0.335 -5.002 -18.789 1.00 0.00 H new ATOM 0 HB2 GLN A 706 1.627 -4.127 -17.560 1.00 0.00 H new ATOM 0 HB3 GLN A 706 0.179 -4.130 -16.574 1.00 0.00 H new ATOM 0 HG2 GLN A 706 0.950 -6.290 -15.538 1.00 0.00 H new ATOM 0 HG3 GLN A 706 2.438 -6.156 -16.453 1.00 0.00 H new ATOM 0 HE21 GLN A 706 3.835 -5.945 -14.724 1.00 0.00 H new ATOM 0 HE22 GLN A 706 3.833 -4.543 -13.650 1.00 0.00 H new ATOM 714 N GLN A 707 1.615 -7.604 -18.343 1.00 0.00 N ATOM 715 CA GLN A 707 2.591 -8.468 -18.996 1.00 0.00 C ATOM 716 C GLN A 707 3.925 -7.749 -19.169 1.00 0.00 C ATOM 717 O GLN A 707 4.970 -8.248 -18.751 1.00 0.00 O ATOM 718 CB GLN A 707 2.066 -8.928 -20.358 1.00 0.00 C ATOM 719 CG GLN A 707 1.287 -10.232 -20.301 1.00 0.00 C ATOM 720 CD GLN A 707 0.434 -10.455 -21.534 1.00 0.00 C ATOM 721 OE1 GLN A 707 -0.013 -9.503 -22.174 1.00 0.00 O ATOM 722 NE2 GLN A 707 0.203 -11.717 -21.874 1.00 0.00 N ATOM 0 H GLN A 707 1.264 -7.961 -17.454 1.00 0.00 H new ATOM 0 HA GLN A 707 2.749 -9.340 -18.361 1.00 0.00 H new ATOM 0 HB2 GLN A 707 1.426 -8.150 -20.773 1.00 0.00 H new ATOM 0 HB3 GLN A 707 2.907 -9.046 -21.041 1.00 0.00 H new ATOM 0 HG2 GLN A 707 1.984 -11.063 -20.191 1.00 0.00 H new ATOM 0 HG3 GLN A 707 0.649 -10.232 -19.417 1.00 0.00 H new ATOM 0 HE21 GLN A 707 0.593 -12.475 -21.315 1.00 0.00 H new ATOM 0 HE22 GLN A 707 -0.365 -11.928 -22.695 1.00 0.00 H new TER 731 GLN A 707 HETATM 732 ZN ZN A 901 -2.226 7.627 4.901 1.00 0.00 ZN HETATM 733 ZN ZN A 902 -1.682 -3.247 -5.095 1.00 0.00 ZN