USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=14 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 Set 1.1: A 670 TYR OH : rot -114:sc= -0.0365! USER MOD Set 1.2: A 683 SER OG : rot -101:sc= 1.27 USER MOD Single : A 657 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.016) USER MOD Single : A 659 ASN : amide:sc= -0.258 K(o=-0.26,f=-2.9!) USER MOD Single : A 660 THR OG1 : rot 81:sc= 0.507 USER MOD Single : A 662 TYR OH : rot -15:sc= 0.634 USER MOD Single : A 663 THR OG1 : rot 180:sc= -0.0761 USER MOD Single : A 666 GLN : amide:sc= -1.82! C(o=-1.8!,f=-9.8!) USER MOD Single : A 669 THR OG1 : rot -87:sc= -1.79! USER MOD Single : A 671 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 674 THR OG1 : rot 180:sc= 0 USER MOD Single : A 675 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ -136:sc=-0.00065 (180deg=-0.148) USER MOD Single : A 677 CYS SG : rot 62:sc= 1.83 USER MOD Single : A 679 GLN : amide:sc= -0.493 K(o=-0.49,f=-4.1!) USER MOD Single : A 681 HIS : no HE2:sc= -0.0628 K(o=-0.063,f=-7.9!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 690 SER OG : rot -58:sc= 0.703 USER MOD Single : A 691 ASN : amide:sc= -2.74! C(o=-2.7!,f=-6.9!) USER MOD Single : A 697 GLN :FLIP amide:sc= -2.38 F(o=-3.7!,f=-2.4) USER MOD Single : A 699 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -6.969 -5.876 -3.770 1.00 0.00 N ATOM 2 CA ALA A 655 -7.137 -6.151 -2.314 1.00 0.00 C ATOM 3 C ALA A 655 -5.770 -6.221 -1.628 1.00 0.00 C ATOM 4 O ALA A 655 -5.043 -7.183 -1.772 1.00 0.00 O ATOM 5 CB ALA A 655 -7.839 -7.507 -2.246 1.00 0.00 C ATOM 0 HA ALA A 655 -7.707 -5.371 -1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.999 -7.782 -1.203 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -8.800 -7.445 -2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -7.219 -8.262 -2.729 1.00 0.00 H new ATOM 10 N TRP A 656 -5.417 -5.211 -0.881 1.00 0.00 N ATOM 11 CA TRP A 656 -4.098 -5.228 -0.187 1.00 0.00 C ATOM 12 C TRP A 656 -3.920 -6.544 0.572 1.00 0.00 C ATOM 13 O TRP A 656 -4.861 -7.095 1.108 1.00 0.00 O ATOM 14 CB TRP A 656 -4.145 -4.049 0.787 1.00 0.00 C ATOM 15 CG TRP A 656 -3.019 -4.165 1.764 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.709 -4.000 1.463 1.00 0.00 C ATOM 17 CD2 TRP A 656 -3.077 -4.466 3.189 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.960 -4.184 2.613 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.758 -4.473 3.702 1.00 0.00 C ATOM 20 CE3 TRP A 656 -4.135 -4.732 4.076 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.498 -4.735 5.048 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.877 -4.996 5.432 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.562 -4.997 5.916 1.00 0.00 C ATOM 0 H TRP A 656 -5.983 -4.377 -0.721 1.00 0.00 H new ATOM 0 HA TRP A 656 -3.264 -5.146 -0.884 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -4.071 -3.109 0.241 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -5.099 -4.037 1.315 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.313 -3.764 0.486 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.057 -4.115 2.651 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -5.152 -4.733 3.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.483 -4.735 5.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.697 -5.199 6.105 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.371 -5.200 6.959 1.00 0.00 H new ATOM 34 N GLN A 657 -2.719 -7.054 0.623 1.00 0.00 N ATOM 35 CA GLN A 657 -2.484 -8.336 1.348 1.00 0.00 C ATOM 36 C GLN A 657 -1.513 -8.117 2.510 1.00 0.00 C ATOM 37 O GLN A 657 -0.333 -7.902 2.312 1.00 0.00 O ATOM 38 CB GLN A 657 -1.870 -9.274 0.306 1.00 0.00 C ATOM 39 CG GLN A 657 -2.772 -9.328 -0.929 1.00 0.00 C ATOM 40 CD GLN A 657 -2.907 -10.777 -1.398 1.00 0.00 C ATOM 41 OE1 GLN A 657 -2.600 -11.093 -2.531 1.00 0.00 O ATOM 42 NE2 GLN A 657 -3.359 -11.678 -0.569 1.00 0.00 N ATOM 0 H GLN A 657 -1.891 -6.639 0.195 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.401 -8.743 1.774 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -0.876 -8.924 0.028 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.751 -10.273 0.726 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -3.754 -8.918 -0.694 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -2.353 -8.714 -1.726 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -3.617 -11.413 0.382 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -3.455 -12.647 -0.872 1.00 0.00 H new ATOM 51 N VAL A 658 -1.995 -8.173 3.722 1.00 0.00 N ATOM 52 CA VAL A 658 -1.094 -7.971 4.891 1.00 0.00 C ATOM 53 C VAL A 658 0.096 -8.931 4.809 1.00 0.00 C ATOM 54 O VAL A 658 -0.014 -10.032 4.303 1.00 0.00 O ATOM 55 CB VAL A 658 -1.952 -8.280 6.117 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.715 -9.587 5.896 1.00 0.00 C ATOM 57 CG2 VAL A 658 -1.049 -8.421 7.345 1.00 0.00 C ATOM 0 H VAL A 658 -2.973 -8.350 3.952 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.687 -6.961 4.929 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.663 -7.469 6.275 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.326 -9.804 6.772 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.357 -9.490 5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -2.006 -10.400 5.737 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.658 -8.641 8.221 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -0.339 -9.232 7.183 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.506 -7.490 7.506 1.00 0.00 H new ATOM 67 N ASN A 659 1.233 -8.522 5.298 1.00 0.00 N ATOM 68 CA ASN A 659 2.433 -9.408 5.244 1.00 0.00 C ATOM 69 C ASN A 659 2.738 -9.794 3.794 1.00 0.00 C ATOM 70 O ASN A 659 2.804 -10.958 3.452 1.00 0.00 O ATOM 71 CB ASN A 659 2.053 -10.643 6.062 1.00 0.00 C ATOM 72 CG ASN A 659 2.657 -10.531 7.464 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.251 -9.526 7.804 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.531 -11.528 8.297 1.00 0.00 N ATOM 0 H ASN A 659 1.385 -7.612 5.733 1.00 0.00 H new ATOM 0 HA ASN A 659 3.325 -8.921 5.637 1.00 0.00 H new ATOM 0 HB2 ASN A 659 0.968 -10.730 6.127 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.416 -11.545 5.569 1.00 0.00 H new ATOM 0 HD21 ASN A 659 2.931 -11.464 9.233 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.033 -12.371 8.012 1.00 0.00 H new ATOM 81 N THR A 660 2.926 -8.826 2.940 1.00 0.00 N ATOM 82 CA THR A 660 3.228 -9.137 1.512 1.00 0.00 C ATOM 83 C THR A 660 4.315 -8.198 0.985 1.00 0.00 C ATOM 84 O THR A 660 4.375 -7.038 1.341 1.00 0.00 O ATOM 85 CB THR A 660 1.910 -8.904 0.771 1.00 0.00 C ATOM 86 OG1 THR A 660 0.921 -9.788 1.279 1.00 0.00 O ATOM 87 CG2 THR A 660 2.108 -9.163 -0.724 1.00 0.00 C ATOM 0 H THR A 660 2.884 -7.833 3.168 1.00 0.00 H new ATOM 0 HA THR A 660 3.597 -10.154 1.378 1.00 0.00 H new ATOM 0 HB THR A 660 1.588 -7.873 0.918 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.551 -9.423 2.110 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.168 -8.996 -1.250 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.867 -8.484 -1.113 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.431 -10.193 -0.875 1.00 0.00 H new ATOM 95 N ALA A 661 5.178 -8.689 0.137 1.00 0.00 N ATOM 96 CA ALA A 661 6.262 -7.823 -0.412 1.00 0.00 C ATOM 97 C ALA A 661 5.773 -7.095 -1.665 1.00 0.00 C ATOM 98 O ALA A 661 5.354 -7.707 -2.628 1.00 0.00 O ATOM 99 CB ALA A 661 7.400 -8.781 -0.759 1.00 0.00 C ATOM 0 H ALA A 661 5.180 -9.652 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 661 6.577 -7.058 0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.237 -8.217 -1.170 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.722 -9.305 0.141 1.00 0.00 H new ATOM 0 HB3 ALA A 661 7.054 -9.506 -1.496 1.00 0.00 H new ATOM 105 N TYR A 662 5.821 -5.791 -1.663 1.00 0.00 N ATOM 106 CA TYR A 662 5.359 -5.023 -2.854 1.00 0.00 C ATOM 107 C TYR A 662 6.533 -4.277 -3.494 1.00 0.00 C ATOM 108 O TYR A 662 7.530 -4.006 -2.856 1.00 0.00 O ATOM 109 CB TYR A 662 4.333 -4.031 -2.309 1.00 0.00 C ATOM 110 CG TYR A 662 3.055 -4.758 -1.972 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.480 -5.629 -2.903 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.444 -4.557 -0.728 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.293 -6.302 -2.591 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.257 -5.230 -0.416 1.00 0.00 C ATOM 115 CZ TYR A 662 0.681 -6.103 -1.347 1.00 0.00 C ATOM 116 OH TYR A 662 -0.489 -6.766 -1.042 1.00 0.00 O ATOM 0 H TYR A 662 6.161 -5.223 -0.887 1.00 0.00 H new ATOM 0 HA TYR A 662 4.937 -5.670 -3.623 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.727 -3.536 -1.421 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.137 -3.253 -3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.952 -5.782 -3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.888 -3.883 -0.010 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.849 -6.975 -3.310 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.785 -5.076 0.543 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.879 -7.134 -1.862 1.00 0.00 H new ATOM 126 N THR A 663 6.419 -3.940 -4.750 1.00 0.00 N ATOM 127 CA THR A 663 7.525 -3.207 -5.430 1.00 0.00 C ATOM 128 C THR A 663 7.193 -1.715 -5.513 1.00 0.00 C ATOM 129 O THR A 663 6.278 -1.238 -4.873 1.00 0.00 O ATOM 130 CB THR A 663 7.606 -3.819 -6.830 1.00 0.00 C ATOM 131 OG1 THR A 663 6.524 -3.341 -7.617 1.00 0.00 O ATOM 132 CG2 THR A 663 7.536 -5.343 -6.731 1.00 0.00 C ATOM 0 H THR A 663 5.608 -4.141 -5.335 1.00 0.00 H new ATOM 0 HA THR A 663 8.470 -3.294 -4.894 1.00 0.00 H new ATOM 0 HB THR A 663 8.549 -3.534 -7.297 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.575 -3.731 -8.515 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.594 -5.776 -7.730 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.369 -5.707 -6.129 1.00 0.00 H new ATOM 0 HG23 THR A 663 6.595 -5.634 -6.263 1.00 0.00 H new ATOM 140 N ALA A 664 7.927 -0.975 -6.299 1.00 0.00 N ATOM 141 CA ALA A 664 7.646 0.485 -6.420 1.00 0.00 C ATOM 142 C ALA A 664 6.649 0.736 -7.553 1.00 0.00 C ATOM 143 O ALA A 664 6.972 0.609 -8.717 1.00 0.00 O ATOM 144 CB ALA A 664 8.995 1.125 -6.741 1.00 0.00 C ATOM 0 H ALA A 664 8.707 -1.316 -6.861 1.00 0.00 H new ATOM 0 HA ALA A 664 7.207 0.898 -5.512 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.871 2.203 -6.845 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.698 0.917 -5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.381 0.712 -7.673 1.00 0.00 H new ATOM 150 N GLY A 665 5.438 1.091 -7.223 1.00 0.00 N ATOM 151 CA GLY A 665 4.422 1.346 -8.281 1.00 0.00 C ATOM 152 C GLY A 665 3.356 0.249 -8.241 1.00 0.00 C ATOM 153 O GLY A 665 2.773 -0.100 -9.247 1.00 0.00 O ATOM 0 H GLY A 665 5.108 1.215 -6.266 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.961 2.322 -8.129 1.00 0.00 H new ATOM 0 HA3 GLY A 665 4.899 1.368 -9.261 1.00 0.00 H new ATOM 157 N GLN A 666 3.097 -0.295 -7.084 1.00 0.00 N ATOM 158 CA GLN A 666 2.066 -1.368 -6.980 1.00 0.00 C ATOM 159 C GLN A 666 0.696 -0.746 -6.692 1.00 0.00 C ATOM 160 O GLN A 666 0.591 0.422 -6.375 1.00 0.00 O ATOM 161 CB GLN A 666 2.519 -2.243 -5.811 1.00 0.00 C ATOM 162 CG GLN A 666 3.298 -3.447 -6.342 1.00 0.00 C ATOM 163 CD GLN A 666 2.380 -4.315 -7.202 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.285 -3.913 -7.541 1.00 0.00 O ATOM 165 NE2 GLN A 666 2.782 -5.501 -7.571 1.00 0.00 N ATOM 0 H GLN A 666 3.553 -0.044 -6.207 1.00 0.00 H new ATOM 0 HA GLN A 666 1.969 -1.944 -7.900 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.144 -1.664 -5.131 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.654 -2.580 -5.240 1.00 0.00 H new ATOM 0 HG2 GLN A 666 4.152 -3.110 -6.930 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.694 -4.031 -5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 666 3.701 -5.839 -7.287 1.00 0.00 H new ATOM 0 HE22 GLN A 666 2.177 -6.089 -8.144 1.00 0.00 H new ATOM 174 N LEU A 667 -0.354 -1.513 -6.799 1.00 0.00 N ATOM 175 CA LEU A 667 -1.712 -0.954 -6.531 1.00 0.00 C ATOM 176 C LEU A 667 -2.488 -1.863 -5.571 1.00 0.00 C ATOM 177 O LEU A 667 -2.966 -2.913 -5.948 1.00 0.00 O ATOM 178 CB LEU A 667 -2.398 -0.907 -7.897 1.00 0.00 C ATOM 179 CG LEU A 667 -3.132 0.425 -8.056 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.237 0.776 -9.542 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.537 0.309 -7.461 1.00 0.00 C ATOM 0 H LEU A 667 -0.332 -2.499 -7.059 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.665 0.029 -6.062 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.660 -1.024 -8.690 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.101 -1.735 -7.991 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.580 1.207 -7.535 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -3.760 1.725 -9.656 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.237 0.860 -9.968 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.789 -0.007 -10.063 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -5.060 1.259 -7.575 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -5.089 -0.474 -7.981 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -4.464 0.059 -6.403 1.00 0.00 H new ATOM 193 N VAL A 668 -2.622 -1.460 -4.336 1.00 0.00 N ATOM 194 CA VAL A 668 -3.375 -2.293 -3.354 1.00 0.00 C ATOM 195 C VAL A 668 -4.653 -1.560 -2.928 1.00 0.00 C ATOM 196 O VAL A 668 -4.864 -0.416 -3.278 1.00 0.00 O ATOM 197 CB VAL A 668 -2.425 -2.476 -2.162 1.00 0.00 C ATOM 198 CG1 VAL A 668 -1.003 -2.736 -2.666 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.430 -1.211 -1.300 1.00 0.00 C ATOM 0 H VAL A 668 -2.242 -0.589 -3.964 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.679 -3.254 -3.769 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.761 -3.326 -1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.333 -2.865 -1.816 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.993 -3.639 -3.276 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.669 -1.889 -3.266 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.755 -1.344 -0.455 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.100 -0.362 -1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.439 -1.025 -0.932 1.00 0.00 H new ATOM 209 N THR A 669 -5.506 -2.202 -2.176 1.00 0.00 N ATOM 210 CA THR A 669 -6.761 -1.519 -1.741 1.00 0.00 C ATOM 211 C THR A 669 -7.097 -1.873 -0.290 1.00 0.00 C ATOM 212 O THR A 669 -7.285 -3.023 0.052 1.00 0.00 O ATOM 213 CB THR A 669 -7.844 -2.041 -2.685 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.753 -3.456 -2.774 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.652 -1.424 -4.071 1.00 0.00 C ATOM 0 H THR A 669 -5.391 -3.160 -1.846 1.00 0.00 H new ATOM 0 HA THR A 669 -6.669 -0.434 -1.782 1.00 0.00 H new ATOM 0 HB THR A 669 -8.826 -1.766 -2.301 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.110 -3.699 -3.472 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.424 -1.796 -4.745 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.725 -0.339 -3.999 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.670 -1.697 -4.458 1.00 0.00 H new ATOM 223 N TYR A 670 -7.185 -0.888 0.563 1.00 0.00 N ATOM 224 CA TYR A 670 -7.521 -1.163 1.989 1.00 0.00 C ATOM 225 C TYR A 670 -9.024 -0.969 2.211 1.00 0.00 C ATOM 226 O TYR A 670 -9.805 -1.006 1.282 1.00 0.00 O ATOM 227 CB TYR A 670 -6.718 -0.136 2.790 1.00 0.00 C ATOM 228 CG TYR A 670 -5.276 -0.577 2.864 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.374 -0.191 1.866 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.844 -1.375 3.929 1.00 0.00 C ATOM 231 CE1 TYR A 670 -3.038 -0.602 1.934 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.508 -1.787 3.997 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.606 -1.401 3.000 1.00 0.00 C ATOM 234 OH TYR A 670 -1.289 -1.807 3.065 1.00 0.00 O ATOM 0 H TYR A 670 -7.039 0.095 0.334 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.281 -2.183 2.288 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -6.787 0.844 2.318 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.132 -0.036 3.794 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -4.709 0.424 1.044 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.541 -1.673 4.698 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -2.341 -0.303 1.165 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -3.174 -2.403 4.819 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.240 -2.779 2.952 1.00 0.00 H new ATOM 244 N ASN A 671 -9.438 -0.764 3.432 1.00 0.00 N ATOM 245 CA ASN A 671 -10.891 -0.567 3.700 1.00 0.00 C ATOM 246 C ASN A 671 -11.498 0.373 2.654 1.00 0.00 C ATOM 247 O ASN A 671 -11.456 1.580 2.791 1.00 0.00 O ATOM 248 CB ASN A 671 -10.954 0.064 5.091 1.00 0.00 C ATOM 249 CG ASN A 671 -12.166 -0.484 5.846 1.00 0.00 C ATOM 250 OD1 ASN A 671 -13.263 0.018 5.706 1.00 0.00 O ATOM 251 ND2 ASN A 671 -12.014 -1.504 6.647 1.00 0.00 N ATOM 0 H ASN A 671 -8.835 -0.724 4.253 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.452 -1.500 3.651 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -10.040 -0.154 5.643 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -11.024 1.148 5.007 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -12.816 -1.878 7.154 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -11.093 -1.927 6.766 1.00 0.00 H new ATOM 258 N GLY A 672 -12.059 -0.170 1.608 1.00 0.00 N ATOM 259 CA GLY A 672 -12.666 0.692 0.554 1.00 0.00 C ATOM 260 C GLY A 672 -11.676 1.788 0.155 1.00 0.00 C ATOM 261 O GLY A 672 -12.061 2.858 -0.273 1.00 0.00 O ATOM 0 H GLY A 672 -12.123 -1.174 1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -12.928 0.090 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.590 1.139 0.922 1.00 0.00 H new ATOM 265 N LYS A 673 -10.403 1.534 0.296 1.00 0.00 N ATOM 266 CA LYS A 673 -9.393 2.565 -0.072 1.00 0.00 C ATOM 267 C LYS A 673 -8.490 2.055 -1.198 1.00 0.00 C ATOM 268 O LYS A 673 -8.356 0.866 -1.413 1.00 0.00 O ATOM 269 CB LYS A 673 -8.577 2.787 1.200 1.00 0.00 C ATOM 270 CG LYS A 673 -9.484 3.343 2.296 1.00 0.00 C ATOM 271 CD LYS A 673 -8.889 4.645 2.832 1.00 0.00 C ATOM 272 CE LYS A 673 -10.008 5.668 3.042 1.00 0.00 C ATOM 273 NZ LYS A 673 -10.128 6.377 1.738 1.00 0.00 N ATOM 0 H LYS A 673 -10.020 0.657 0.650 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.858 3.483 -0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -8.129 1.848 1.526 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.759 3.480 1.004 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.484 3.522 1.900 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -9.586 2.617 3.103 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -8.369 4.460 3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -8.151 5.036 2.131 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -10.944 5.180 3.314 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -9.764 6.361 3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -10.877 7.096 1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -9.224 6.837 1.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -10.367 5.693 0.992 1.00 0.00 H new ATOM 287 N THR A 674 -7.864 2.949 -1.911 1.00 0.00 N ATOM 288 CA THR A 674 -6.958 2.527 -3.017 1.00 0.00 C ATOM 289 C THR A 674 -5.581 3.166 -2.826 1.00 0.00 C ATOM 290 O THR A 674 -5.441 4.374 -2.830 1.00 0.00 O ATOM 291 CB THR A 674 -7.619 3.048 -4.295 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.983 2.653 -4.316 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.898 2.471 -5.515 1.00 0.00 C ATOM 0 H THR A 674 -7.941 3.957 -1.775 1.00 0.00 H new ATOM 0 HA THR A 674 -6.813 1.447 -3.050 1.00 0.00 H new ATOM 0 HB THR A 674 -7.556 4.136 -4.320 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.408 2.988 -5.133 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.369 2.842 -6.425 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.852 2.776 -5.497 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.959 1.383 -5.493 1.00 0.00 H new ATOM 301 N TYR A 675 -4.564 2.370 -2.649 1.00 0.00 N ATOM 302 CA TYR A 675 -3.202 2.942 -2.449 1.00 0.00 C ATOM 303 C TYR A 675 -2.282 2.551 -3.608 1.00 0.00 C ATOM 304 O TYR A 675 -2.510 1.574 -4.294 1.00 0.00 O ATOM 305 CB TYR A 675 -2.703 2.327 -1.142 1.00 0.00 C ATOM 306 CG TYR A 675 -3.298 3.070 0.030 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.597 2.774 0.460 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.549 4.052 0.689 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.147 3.462 1.550 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.098 4.738 1.779 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.397 4.443 2.208 1.00 0.00 C ATOM 312 OH TYR A 675 -4.938 5.119 3.284 1.00 0.00 O ATOM 0 H TYR A 675 -4.616 1.351 -2.634 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.217 4.031 -2.411 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -2.980 1.274 -1.096 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.615 2.373 -1.099 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.175 2.016 -0.048 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.547 4.281 0.356 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.149 3.235 1.882 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.519 5.494 2.288 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.285 5.765 3.626 1.00 0.00 H new ATOM 322 N LYS A 676 -1.241 3.307 -3.829 1.00 0.00 N ATOM 323 CA LYS A 676 -0.302 2.980 -4.939 1.00 0.00 C ATOM 324 C LYS A 676 1.122 2.848 -4.395 1.00 0.00 C ATOM 325 O LYS A 676 1.850 3.816 -4.291 1.00 0.00 O ATOM 326 CB LYS A 676 -0.397 4.165 -5.903 1.00 0.00 C ATOM 327 CG LYS A 676 -1.221 3.762 -7.128 1.00 0.00 C ATOM 328 CD LYS A 676 -2.670 4.212 -6.936 1.00 0.00 C ATOM 329 CE LYS A 676 -3.270 4.598 -8.290 1.00 0.00 C ATOM 330 NZ LYS A 676 -2.751 5.968 -8.565 1.00 0.00 N ATOM 0 H LYS A 676 -1.000 4.138 -3.288 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.550 2.038 -5.428 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.860 5.017 -5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.601 4.479 -6.210 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.803 4.217 -8.026 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -1.180 2.682 -7.269 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.254 3.410 -6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.711 5.061 -6.253 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.969 3.898 -9.069 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -4.359 4.588 -8.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -3.522 6.566 -8.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -2.374 6.379 -7.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -1.994 5.916 -9.276 1.00 0.00 H new ATOM 344 N CYS A 677 1.528 1.657 -4.046 1.00 0.00 N ATOM 345 CA CYS A 677 2.905 1.474 -3.509 1.00 0.00 C ATOM 346 C CYS A 677 3.913 2.187 -4.410 1.00 0.00 C ATOM 347 O CYS A 677 3.763 2.223 -5.616 1.00 0.00 O ATOM 348 CB CYS A 677 3.143 -0.035 -3.520 1.00 0.00 C ATOM 349 SG CYS A 677 3.464 -0.606 -1.832 1.00 0.00 S ATOM 0 H CYS A 677 0.968 0.807 -4.109 1.00 0.00 H new ATOM 0 HA CYS A 677 3.019 1.891 -2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.273 -0.548 -3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 677 3.989 -0.276 -4.164 1.00 0.00 H new ATOM 0 HG CYS A 677 2.423 -0.373 -1.090 1.00 0.00 H new ATOM 355 N LEU A 678 4.932 2.763 -3.837 1.00 0.00 N ATOM 356 CA LEU A 678 5.939 3.486 -4.663 1.00 0.00 C ATOM 357 C LEU A 678 7.353 2.997 -4.339 1.00 0.00 C ATOM 358 O LEU A 678 8.314 3.396 -4.966 1.00 0.00 O ATOM 359 CB LEU A 678 5.775 4.954 -4.272 1.00 0.00 C ATOM 360 CG LEU A 678 6.719 5.816 -5.106 1.00 0.00 C ATOM 361 CD1 LEU A 678 6.001 7.100 -5.522 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.953 6.169 -4.272 1.00 0.00 C ATOM 0 H LEU A 678 5.111 2.765 -2.833 1.00 0.00 H new ATOM 0 HA LEU A 678 5.792 3.323 -5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 678 4.744 5.270 -4.430 1.00 0.00 H new ATOM 0 HB3 LEU A 678 5.989 5.084 -3.211 1.00 0.00 H new ATOM 0 HG LEU A 678 7.025 5.266 -5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.674 7.717 -6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 678 5.120 6.849 -6.113 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.696 7.651 -4.632 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.629 6.785 -4.865 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.646 6.720 -3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.464 5.254 -3.973 1.00 0.00 H new ATOM 374 N GLN A 679 7.493 2.138 -3.367 1.00 0.00 N ATOM 375 CA GLN A 679 8.853 1.635 -3.016 1.00 0.00 C ATOM 376 C GLN A 679 8.798 0.137 -2.680 1.00 0.00 C ATOM 377 O GLN A 679 7.874 -0.313 -2.033 1.00 0.00 O ATOM 378 CB GLN A 679 9.269 2.443 -1.787 1.00 0.00 C ATOM 379 CG GLN A 679 10.649 3.057 -2.023 1.00 0.00 C ATOM 380 CD GLN A 679 10.669 4.490 -1.488 1.00 0.00 C ATOM 381 OE1 GLN A 679 9.686 4.965 -0.954 1.00 0.00 O ATOM 382 NE2 GLN A 679 11.755 5.204 -1.607 1.00 0.00 N ATOM 0 H GLN A 679 6.730 1.764 -2.803 1.00 0.00 H new ATOM 0 HA GLN A 679 9.559 1.749 -3.839 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.539 3.228 -1.591 1.00 0.00 H new ATOM 0 HB3 GLN A 679 9.291 1.801 -0.907 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.414 2.461 -1.525 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.884 3.052 -3.087 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.580 4.806 -2.055 1.00 0.00 H new ATOM 0 HE22 GLN A 679 11.778 6.160 -1.252 1.00 0.00 H new ATOM 391 N PRO A 680 9.793 -0.593 -3.127 1.00 0.00 N ATOM 392 CA PRO A 680 9.848 -2.050 -2.861 1.00 0.00 C ATOM 393 C PRO A 680 9.964 -2.313 -1.356 1.00 0.00 C ATOM 394 O PRO A 680 11.043 -2.320 -0.800 1.00 0.00 O ATOM 395 CB PRO A 680 11.123 -2.480 -3.592 1.00 0.00 C ATOM 396 CG PRO A 680 11.758 -1.240 -4.253 1.00 0.00 C ATOM 397 CD PRO A 680 10.905 -0.011 -3.917 1.00 0.00 C ATOM 0 HA PRO A 680 8.961 -2.590 -3.192 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.824 -2.936 -2.892 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.891 -3.232 -4.346 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.778 -1.101 -3.894 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.816 -1.376 -5.333 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.466 0.727 -3.344 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.545 0.490 -4.816 1.00 0.00 H new ATOM 405 N HIS A 681 8.860 -2.529 -0.692 1.00 0.00 N ATOM 406 CA HIS A 681 8.915 -2.786 0.776 1.00 0.00 C ATOM 407 C HIS A 681 7.998 -3.955 1.145 1.00 0.00 C ATOM 408 O HIS A 681 7.432 -4.608 0.291 1.00 0.00 O ATOM 409 CB HIS A 681 8.426 -1.490 1.422 1.00 0.00 C ATOM 410 CG HIS A 681 9.593 -0.567 1.635 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.849 -0.834 1.113 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.713 0.622 2.311 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.662 0.173 1.479 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.020 1.088 2.211 1.00 0.00 N ATOM 0 H HIS A 681 7.926 -2.539 -1.101 1.00 0.00 H new ATOM 0 HA HIS A 681 9.916 -3.055 1.112 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.681 -1.012 0.785 1.00 0.00 H new ATOM 0 HB3 HIS A 681 7.940 -1.706 2.374 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.109 -1.646 0.553 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.914 1.120 2.840 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.707 0.235 1.213 1.00 0.00 H new ATOM 422 N THR A 682 7.847 -4.223 2.412 1.00 0.00 N ATOM 423 CA THR A 682 6.970 -5.351 2.838 1.00 0.00 C ATOM 424 C THR A 682 5.845 -4.836 3.741 1.00 0.00 C ATOM 425 O THR A 682 6.087 -4.203 4.749 1.00 0.00 O ATOM 426 CB THR A 682 7.891 -6.294 3.613 1.00 0.00 C ATOM 427 OG1 THR A 682 8.872 -6.825 2.732 1.00 0.00 O ATOM 428 CG2 THR A 682 7.072 -7.436 4.214 1.00 0.00 C ATOM 0 H THR A 682 8.293 -3.710 3.172 1.00 0.00 H new ATOM 0 HA THR A 682 6.494 -5.848 1.992 1.00 0.00 H new ATOM 0 HB THR A 682 8.381 -5.743 4.415 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.464 -7.428 3.227 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.732 -8.106 4.765 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.321 -7.028 4.891 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.578 -7.989 3.415 1.00 0.00 H new ATOM 436 N SER A 683 4.618 -5.107 3.389 1.00 0.00 N ATOM 437 CA SER A 683 3.481 -4.636 4.232 1.00 0.00 C ATOM 438 C SER A 683 3.220 -5.634 5.361 1.00 0.00 C ATOM 439 O SER A 683 3.414 -6.823 5.207 1.00 0.00 O ATOM 440 CB SER A 683 2.282 -4.574 3.286 1.00 0.00 C ATOM 441 OG SER A 683 1.394 -3.552 3.718 1.00 0.00 O ATOM 0 H SER A 683 4.353 -5.633 2.556 1.00 0.00 H new ATOM 0 HA SER A 683 3.682 -3.670 4.696 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.617 -4.374 2.268 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.768 -5.535 3.269 1.00 0.00 H new ATOM 0 HG SER A 683 0.643 -3.954 4.203 1.00 0.00 H new ATOM 447 N LEU A 684 2.778 -5.162 6.495 1.00 0.00 N ATOM 448 CA LEU A 684 2.504 -6.091 7.629 1.00 0.00 C ATOM 449 C LEU A 684 1.420 -5.504 8.542 1.00 0.00 C ATOM 450 O LEU A 684 0.873 -4.454 8.273 1.00 0.00 O ATOM 451 CB LEU A 684 3.843 -6.229 8.367 1.00 0.00 C ATOM 452 CG LEU A 684 4.018 -5.087 9.374 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.415 -5.161 9.995 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.850 -3.745 8.659 1.00 0.00 C ATOM 0 H LEU A 684 2.595 -4.177 6.685 1.00 0.00 H new ATOM 0 HA LEU A 684 2.134 -7.060 7.295 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.883 -7.188 8.884 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.664 -6.219 7.650 1.00 0.00 H new ATOM 0 HG LEU A 684 3.266 -5.178 10.158 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.538 -4.348 10.711 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.536 -6.116 10.506 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.167 -5.071 9.211 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.974 -2.933 9.375 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.601 -3.655 7.874 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.855 -3.690 8.218 1.00 0.00 H new ATOM 466 N ALA A 685 1.109 -6.173 9.617 1.00 0.00 N ATOM 467 CA ALA A 685 0.064 -5.651 10.544 1.00 0.00 C ATOM 468 C ALA A 685 0.511 -4.318 11.148 1.00 0.00 C ATOM 469 O ALA A 685 0.917 -4.248 12.291 1.00 0.00 O ATOM 470 CB ALA A 685 -0.070 -6.717 11.631 1.00 0.00 C ATOM 0 H ALA A 685 1.533 -7.058 9.895 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.883 -5.466 10.037 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.823 -6.406 12.355 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.370 -7.662 11.179 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.888 -6.844 12.136 1.00 0.00 H new ATOM 476 N GLY A 686 0.442 -3.259 10.389 1.00 0.00 N ATOM 477 CA GLY A 686 0.863 -1.931 10.917 1.00 0.00 C ATOM 478 C GLY A 686 0.837 -0.901 9.789 1.00 0.00 C ATOM 479 O GLY A 686 0.505 0.250 9.992 1.00 0.00 O ATOM 0 H GLY A 686 0.112 -3.256 9.424 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.197 -1.621 11.722 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.865 -1.997 11.340 1.00 0.00 H new ATOM 483 N TRP A 687 1.181 -1.307 8.598 1.00 0.00 N ATOM 484 CA TRP A 687 1.174 -0.355 7.451 1.00 0.00 C ATOM 485 C TRP A 687 -0.198 -0.366 6.778 1.00 0.00 C ATOM 486 O TRP A 687 -0.310 -0.327 5.570 1.00 0.00 O ATOM 487 CB TRP A 687 2.245 -0.881 6.496 1.00 0.00 C ATOM 488 CG TRP A 687 3.601 -0.612 7.069 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.835 -0.043 8.272 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.906 -0.888 6.484 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.202 0.045 8.466 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.905 -0.461 7.390 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.316 -1.461 5.267 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.263 -0.600 7.100 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.680 -1.603 4.971 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.652 -1.172 5.886 1.00 0.00 C ATOM 0 H TRP A 687 1.467 -2.259 8.369 1.00 0.00 H new ATOM 0 HA TRP A 687 1.373 0.672 7.758 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.112 -1.951 6.337 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.148 -0.400 5.523 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.079 0.289 8.968 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.638 0.436 9.301 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.575 -1.794 4.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.007 -0.268 7.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.983 -2.046 4.034 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.701 -1.282 5.652 1.00 0.00 H new ATOM 507 N GLU A 688 -1.243 -0.425 7.556 1.00 0.00 N ATOM 508 CA GLU A 688 -2.613 -0.446 6.960 1.00 0.00 C ATOM 509 C GLU A 688 -3.139 0.984 6.771 1.00 0.00 C ATOM 510 O GLU A 688 -3.627 1.317 5.710 1.00 0.00 O ATOM 511 CB GLU A 688 -3.513 -1.236 7.933 1.00 0.00 C ATOM 512 CG GLU A 688 -2.674 -2.170 8.816 1.00 0.00 C ATOM 513 CD GLU A 688 -3.590 -3.192 9.493 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.125 -4.035 8.791 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.738 -3.115 10.702 1.00 0.00 O ATOM 0 H GLU A 688 -1.211 -0.460 8.575 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.603 -0.916 5.977 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.075 -0.543 8.560 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.242 -1.819 7.370 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.924 -2.682 8.213 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.138 -1.592 9.568 1.00 0.00 H new ATOM 522 N PRO A 689 -3.022 1.798 7.797 1.00 0.00 N ATOM 523 CA PRO A 689 -3.493 3.201 7.709 1.00 0.00 C ATOM 524 C PRO A 689 -2.570 4.023 6.800 1.00 0.00 C ATOM 525 O PRO A 689 -2.770 5.206 6.608 1.00 0.00 O ATOM 526 CB PRO A 689 -3.388 3.679 9.161 1.00 0.00 C ATOM 527 CG PRO A 689 -2.850 2.521 10.022 1.00 0.00 C ATOM 528 CD PRO A 689 -2.433 1.376 9.090 1.00 0.00 C ATOM 0 HA PRO A 689 -4.494 3.301 7.289 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.724 4.541 9.228 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.364 3.999 9.525 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -2.000 2.854 10.617 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.614 2.182 10.721 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.350 1.273 9.030 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.826 0.416 9.423 1.00 0.00 H new ATOM 536 N SER A 690 -1.552 3.408 6.255 1.00 0.00 N ATOM 537 CA SER A 690 -0.611 4.155 5.373 1.00 0.00 C ATOM 538 C SER A 690 0.026 5.306 6.158 1.00 0.00 C ATOM 539 O SER A 690 -0.139 6.465 5.833 1.00 0.00 O ATOM 540 CB SER A 690 -1.469 4.680 4.220 1.00 0.00 C ATOM 541 OG SER A 690 -0.915 5.895 3.732 1.00 0.00 O ATOM 0 H SER A 690 -1.333 2.420 6.384 1.00 0.00 H new ATOM 0 HA SER A 690 0.204 3.532 5.005 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.514 3.941 3.420 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.492 4.845 4.559 1.00 0.00 H new ATOM 0 HG SER A 690 -0.868 6.549 4.460 1.00 0.00 H new ATOM 547 N ASN A 691 0.749 4.991 7.200 1.00 0.00 N ATOM 548 CA ASN A 691 1.391 6.064 8.016 1.00 0.00 C ATOM 549 C ASN A 691 2.740 6.462 7.410 1.00 0.00 C ATOM 550 O ASN A 691 3.474 7.251 7.973 1.00 0.00 O ATOM 551 CB ASN A 691 1.601 5.452 9.406 1.00 0.00 C ATOM 552 CG ASN A 691 0.406 4.572 9.780 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.727 5.010 9.733 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.613 3.339 10.152 1.00 0.00 N ATOM 0 H ASN A 691 0.923 4.039 7.521 1.00 0.00 H new ATOM 0 HA ASN A 691 0.775 6.963 8.053 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.516 4.860 9.416 1.00 0.00 H new ATOM 0 HB3 ASN A 691 1.725 6.243 10.145 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.176 2.743 10.403 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.563 2.971 10.192 1.00 0.00 H new ATOM 561 N VAL A 692 3.079 5.922 6.272 1.00 0.00 N ATOM 562 CA VAL A 692 4.386 6.272 5.646 1.00 0.00 C ATOM 563 C VAL A 692 4.191 6.677 4.180 1.00 0.00 C ATOM 564 O VAL A 692 4.329 5.859 3.293 1.00 0.00 O ATOM 565 CB VAL A 692 5.221 4.996 5.740 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.630 4.761 7.194 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.390 3.809 5.247 1.00 0.00 C ATOM 0 H VAL A 692 2.510 5.256 5.750 1.00 0.00 H new ATOM 0 HA VAL A 692 4.865 7.116 6.143 1.00 0.00 H new ATOM 0 HB VAL A 692 6.114 5.098 5.123 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.226 3.851 7.262 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.219 5.607 7.548 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.737 4.657 7.811 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.983 2.897 5.313 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.498 3.707 5.866 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.096 3.976 4.211 1.00 0.00 H new ATOM 577 N PRO A 693 3.883 7.933 3.969 1.00 0.00 N ATOM 578 CA PRO A 693 3.676 8.446 2.593 1.00 0.00 C ATOM 579 C PRO A 693 4.956 8.289 1.764 1.00 0.00 C ATOM 580 O PRO A 693 4.946 8.432 0.557 1.00 0.00 O ATOM 581 CB PRO A 693 3.353 9.925 2.832 1.00 0.00 C ATOM 582 CG PRO A 693 3.387 10.204 4.347 1.00 0.00 C ATOM 583 CD PRO A 693 3.725 8.899 5.082 1.00 0.00 C ATOM 0 HA PRO A 693 2.898 7.920 2.040 1.00 0.00 H new ATOM 0 HB2 PRO A 693 4.076 10.557 2.316 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.371 10.167 2.426 1.00 0.00 H new ATOM 0 HG2 PRO A 693 4.130 10.968 4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.423 10.587 4.682 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.637 8.990 5.672 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.931 8.602 5.767 1.00 0.00 H new ATOM 591 N ALA A 694 6.056 7.999 2.404 1.00 0.00 N ATOM 592 CA ALA A 694 7.336 7.835 1.656 1.00 0.00 C ATOM 593 C ALA A 694 7.218 6.696 0.642 1.00 0.00 C ATOM 594 O ALA A 694 7.764 6.758 -0.443 1.00 0.00 O ATOM 595 CB ALA A 694 8.376 7.496 2.724 1.00 0.00 C ATOM 0 H ALA A 694 6.124 7.868 3.413 1.00 0.00 H new ATOM 0 HA ALA A 694 7.603 8.730 1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.350 7.359 2.253 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.434 8.310 3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 694 8.087 6.577 3.234 1.00 0.00 H new ATOM 601 N LEU A 695 6.513 5.653 0.985 1.00 0.00 N ATOM 602 CA LEU A 695 6.368 4.512 0.037 1.00 0.00 C ATOM 603 C LEU A 695 4.885 4.259 -0.269 1.00 0.00 C ATOM 604 O LEU A 695 4.545 3.532 -1.182 1.00 0.00 O ATOM 605 CB LEU A 695 7.057 3.324 0.745 1.00 0.00 C ATOM 606 CG LEU A 695 6.052 2.322 1.346 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.013 3.043 2.205 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.351 1.555 0.222 1.00 0.00 C ATOM 0 H LEU A 695 6.032 5.541 1.878 1.00 0.00 H new ATOM 0 HA LEU A 695 6.827 4.695 -0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.698 2.805 0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.702 3.704 1.537 1.00 0.00 H new ATOM 0 HG LEU A 695 6.599 1.623 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.315 2.315 2.618 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.514 3.568 3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.468 3.761 1.591 1.00 0.00 H new ATOM 0 HD21 LEU A 695 4.641 0.848 0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 695 4.820 2.257 -0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.092 1.014 -0.366 1.00 0.00 H new ATOM 620 N TRP A 696 4.000 4.865 0.479 1.00 0.00 N ATOM 621 CA TRP A 696 2.543 4.665 0.220 1.00 0.00 C ATOM 622 C TRP A 696 1.974 5.865 -0.542 1.00 0.00 C ATOM 623 O TRP A 696 1.836 6.945 -0.001 1.00 0.00 O ATOM 624 CB TRP A 696 1.895 4.566 1.603 1.00 0.00 C ATOM 625 CG TRP A 696 1.795 3.132 2.023 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.061 2.677 3.269 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.412 1.965 1.234 1.00 0.00 C ATOM 628 NE1 TRP A 696 1.869 1.309 3.296 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.469 0.821 2.068 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.026 1.784 -0.108 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.155 -0.451 1.590 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.709 0.503 -0.591 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.774 -0.611 0.256 1.00 0.00 C ATOM 0 H TRP A 696 4.222 5.488 1.256 1.00 0.00 H new ATOM 0 HA TRP A 696 2.355 3.777 -0.383 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.484 5.126 2.330 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.903 5.017 1.581 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.373 3.284 4.106 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.006 0.729 4.124 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.973 2.635 -0.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.206 -1.307 2.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.413 0.376 -1.622 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.530 -1.593 -0.122 1.00 0.00 H new ATOM 644 N GLN A 697 1.640 5.689 -1.791 1.00 0.00 N ATOM 645 CA GLN A 697 1.076 6.825 -2.574 1.00 0.00 C ATOM 646 C GLN A 697 -0.443 6.677 -2.690 1.00 0.00 C ATOM 647 O GLN A 697 -0.966 6.342 -3.734 1.00 0.00 O ATOM 648 CB GLN A 697 1.734 6.725 -3.952 1.00 0.00 C ATOM 649 CG GLN A 697 1.678 8.088 -4.645 1.00 0.00 C ATOM 650 CD GLN A 697 3.099 8.564 -4.951 1.00 0.00 C ATOM 651 OE1 GLN A 697 3.568 8.441 -6.163 1.00 0.00 O flip ATOM 652 NE2 GLN A 697 3.791 9.052 -4.079 1.00 0.00 N flip ATOM 0 H GLN A 697 1.733 4.811 -2.302 1.00 0.00 H new ATOM 0 HA GLN A 697 1.268 7.789 -2.103 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.769 6.400 -3.850 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.223 5.976 -4.557 1.00 0.00 H new ATOM 0 HG2 GLN A 697 1.101 8.016 -5.567 1.00 0.00 H new ATOM 0 HG3 GLN A 697 1.170 8.811 -4.007 1.00 0.00 H new ATOM 0 HE21 GLN A 697 3.425 9.148 -3.132 1.00 0.00 H new ATOM 0 HE22 GLN A 697 4.738 9.365 -4.294 1.00 0.00 H new ATOM 661 N LEU A 698 -1.155 6.921 -1.622 1.00 0.00 N ATOM 662 CA LEU A 698 -2.639 6.793 -1.669 1.00 0.00 C ATOM 663 C LEU A 698 -3.209 7.637 -2.809 1.00 0.00 C ATOM 664 O LEU A 698 -2.565 8.540 -3.306 1.00 0.00 O ATOM 665 CB LEU A 698 -3.129 7.317 -0.318 1.00 0.00 C ATOM 666 CG LEU A 698 -4.657 7.410 -0.328 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.254 6.002 -0.379 1.00 0.00 C ATOM 668 CD2 LEU A 698 -5.132 8.117 0.941 1.00 0.00 C ATOM 0 H LEU A 698 -0.772 7.203 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 698 -2.956 5.765 -1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -2.800 6.654 0.482 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.696 8.297 -0.118 1.00 0.00 H new ATOM 0 HG LEU A 698 -4.981 7.974 -1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.342 6.068 -0.386 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -4.915 5.496 -1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -4.931 5.438 0.496 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -6.220 8.184 0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.808 7.552 1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -4.707 9.120 0.979 1.00 0.00 H new ATOM 680 N GLN A 699 -4.411 7.354 -3.225 1.00 0.00 N ATOM 681 CA GLN A 699 -5.019 8.145 -4.333 1.00 0.00 C ATOM 682 C GLN A 699 -6.511 8.365 -4.071 1.00 0.00 C ATOM 683 CB GLN A 699 -4.803 7.296 -5.590 1.00 0.00 C ATOM 684 CG GLN A 699 -5.802 6.137 -5.612 1.00 0.00 C ATOM 685 CD GLN A 699 -6.828 6.369 -6.722 1.00 0.00 C ATOM 686 OE1 GLN A 699 -6.480 6.416 -7.885 1.00 0.00 O ATOM 687 NE2 GLN A 699 -8.086 6.520 -6.411 1.00 0.00 N ATOM 0 H GLN A 699 -4.999 6.611 -2.847 1.00 0.00 H new ATOM 0 HA GLN A 699 -4.571 9.134 -4.432 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -4.927 7.911 -6.481 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -3.784 6.910 -5.608 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.279 5.195 -5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.305 6.058 -4.648 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -8.378 6.481 -5.435 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -8.777 6.677 -7.144 1.00 0.00 H new TER 696 GLN A 699