USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 675 TYR OH : rot -29:sc= 0.0741 USER MOD Set 1.2: A 690 SER OG : rot -68:sc= 0.203 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 ASN : amide:sc= -0.0728 K(o=-0.073,f=-2.3!) USER MOD Single : A 660 THR OG1 : rot -130:sc= 0 USER MOD Single : A 662 TYR OH : rot 30:sc= 0.0503 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0997 USER MOD Single : A 666 GLN : amide:sc= -0.15 K(o=-0.15,f=-5.1!) USER MOD Single : A 669 THR OG1 : rot -170:sc= -4.67! USER MOD Single : A 670 TYR OH : rot 62:sc= -0.238! USER MOD Single : A 671 ASN : amide:sc= 0 X(o=0,f=-0.48) 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 676 LYS NZ :NH3+ 158:sc=-0.00717 (180deg=-0.107) USER MOD Single : A 677 CYS SG : rot 56:sc= -1.01 USER MOD Single : A 679 GLN :FLIP amide:sc= -0.442! F(o=-2.1,f=-0.44!) USER MOD Single : A 681 HIS : no HD1:sc= -3.58! C(o=-3.6!,f=-5.2!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -132:sc= 0.113 USER MOD Single : A 691 ASN : amide:sc= -6.15! C(o=-6.2!,f=-9.1!) USER MOD Single : A 697 GLN : amide:sc= -0.0938 K(o=-0.094,f=-1.3) USER MOD Single : A 699 GLN : amide:sc= -0.194 X(o=-0.19,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -7.773 -7.322 -2.641 1.00 0.00 N ATOM 2 CA ALA A 655 -7.226 -5.973 -2.320 1.00 0.00 C ATOM 3 C ALA A 655 -5.848 -6.103 -1.667 1.00 0.00 C ATOM 4 O ALA A 655 -5.175 -7.105 -1.812 1.00 0.00 O ATOM 5 CB ALA A 655 -8.229 -5.365 -1.338 1.00 0.00 C ATOM 0 HA ALA A 655 -7.099 -5.356 -3.209 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.898 -4.367 -1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -9.209 -5.300 -1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -8.296 -5.994 -0.450 1.00 0.00 H new ATOM 10 N TRP A 656 -5.422 -5.102 -0.947 1.00 0.00 N ATOM 11 CA TRP A 656 -4.089 -5.178 -0.286 1.00 0.00 C ATOM 12 C TRP A 656 -4.009 -6.430 0.592 1.00 0.00 C ATOM 13 O TRP A 656 -5.004 -6.907 1.100 1.00 0.00 O ATOM 14 CB TRP A 656 -3.996 -3.918 0.572 1.00 0.00 C ATOM 15 CG TRP A 656 -2.830 -4.037 1.498 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.564 -3.663 1.206 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.799 -4.562 2.856 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.757 -3.923 2.299 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.473 -4.476 3.342 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.783 -5.098 3.706 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.135 -4.907 4.626 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.448 -5.532 4.998 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.126 -5.438 5.457 1.00 0.00 C ATOM 0 H TRP A 656 -5.938 -4.237 -0.788 1.00 0.00 H new ATOM 0 HA TRP A 656 -3.274 -5.239 -1.007 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.883 -3.039 -0.063 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.915 -3.783 1.142 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.236 -3.232 0.272 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.244 -3.730 2.331 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.804 -5.176 3.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.116 -4.831 4.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.212 -5.941 5.642 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.874 -5.775 6.451 1.00 0.00 H new ATOM 34 N GLN A 657 -2.833 -6.964 0.775 1.00 0.00 N ATOM 35 CA GLN A 657 -2.690 -8.183 1.621 1.00 0.00 C ATOM 36 C GLN A 657 -1.625 -7.955 2.697 1.00 0.00 C ATOM 37 O GLN A 657 -0.594 -7.364 2.449 1.00 0.00 O ATOM 38 CB GLN A 657 -2.250 -9.286 0.657 1.00 0.00 C ATOM 39 CG GLN A 657 -3.435 -9.714 -0.209 1.00 0.00 C ATOM 40 CD GLN A 657 -3.957 -11.069 0.272 1.00 0.00 C ATOM 41 OE1 GLN A 657 -3.428 -12.101 -0.092 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.979 -11.110 1.082 1.00 0.00 N ATOM 0 H GLN A 657 -1.964 -6.609 0.375 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.615 -8.439 2.137 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.436 -8.928 0.026 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.868 -10.140 1.216 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.227 -8.967 -0.154 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.130 -9.780 -1.254 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -5.423 -10.244 1.387 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -5.334 -12.008 1.410 1.00 0.00 H new ATOM 51 N VAL A 658 -1.867 -8.418 3.894 1.00 0.00 N ATOM 52 CA VAL A 658 -0.867 -8.226 4.983 1.00 0.00 C ATOM 53 C VAL A 658 0.281 -9.228 4.833 1.00 0.00 C ATOM 54 O VAL A 658 0.144 -10.252 4.194 1.00 0.00 O ATOM 55 CB VAL A 658 -1.636 -8.480 6.280 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.092 -9.939 6.328 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.725 -8.192 7.476 1.00 0.00 C ATOM 0 H VAL A 658 -2.713 -8.920 4.164 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.423 -7.231 4.962 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.508 -7.827 6.319 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.640 -10.119 7.253 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.740 -10.146 5.476 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.221 -10.594 6.289 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.272 -8.373 8.402 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.146 -8.846 7.436 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.400 -7.152 7.444 1.00 0.00 H new ATOM 67 N ASN A 659 1.411 -8.939 5.413 1.00 0.00 N ATOM 68 CA ASN A 659 2.568 -9.874 5.300 1.00 0.00 C ATOM 69 C ASN A 659 2.806 -10.237 3.833 1.00 0.00 C ATOM 70 O ASN A 659 2.813 -11.394 3.463 1.00 0.00 O ATOM 71 CB ASN A 659 2.155 -11.110 6.101 1.00 0.00 C ATOM 72 CG ASN A 659 3.383 -11.983 6.365 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.493 -11.606 6.044 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.230 -13.145 6.940 1.00 0.00 N ATOM 0 H ASN A 659 1.585 -8.096 5.961 1.00 0.00 H new ATOM 0 HA ASN A 659 3.494 -9.438 5.674 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.700 -10.809 7.045 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.404 -11.678 5.552 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.042 -13.736 7.120 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.299 -13.462 7.210 1.00 0.00 H new ATOM 81 N THR A 660 2.999 -9.257 2.993 1.00 0.00 N ATOM 82 CA THR A 660 3.233 -9.550 1.547 1.00 0.00 C ATOM 83 C THR A 660 4.385 -8.698 1.009 1.00 0.00 C ATOM 84 O THR A 660 4.790 -7.727 1.617 1.00 0.00 O ATOM 85 CB THR A 660 1.922 -9.177 0.852 1.00 0.00 C ATOM 86 OG1 THR A 660 0.849 -9.882 1.461 1.00 0.00 O ATOM 87 CG2 THR A 660 2.002 -9.549 -0.630 1.00 0.00 C ATOM 0 H THR A 660 3.005 -8.268 3.243 1.00 0.00 H new ATOM 0 HA THR A 660 3.506 -10.592 1.377 1.00 0.00 H new ATOM 0 HB THR A 660 1.754 -8.104 0.946 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.310 -10.319 0.769 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.067 -9.282 -1.123 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.825 -9.009 -1.097 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.171 -10.621 -0.727 1.00 0.00 H new ATOM 95 N ALA A 661 4.915 -9.055 -0.130 1.00 0.00 N ATOM 96 CA ALA A 661 6.039 -8.267 -0.711 1.00 0.00 C ATOM 97 C ALA A 661 5.542 -7.440 -1.900 1.00 0.00 C ATOM 98 O ALA A 661 5.122 -7.974 -2.908 1.00 0.00 O ATOM 99 CB ALA A 661 7.056 -9.311 -1.170 1.00 0.00 C ATOM 0 H ALA A 661 4.618 -9.859 -0.683 1.00 0.00 H new ATOM 0 HA ALA A 661 6.469 -7.567 0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.918 -8.810 -1.611 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.380 -9.904 -0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.597 -9.965 -1.912 1.00 0.00 H new ATOM 105 N TYR A 662 5.583 -6.140 -1.791 1.00 0.00 N ATOM 106 CA TYR A 662 5.109 -5.281 -2.915 1.00 0.00 C ATOM 107 C TYR A 662 6.287 -4.536 -3.550 1.00 0.00 C ATOM 108 O TYR A 662 7.293 -4.288 -2.915 1.00 0.00 O ATOM 109 CB TYR A 662 4.135 -4.294 -2.272 1.00 0.00 C ATOM 110 CG TYR A 662 2.785 -4.950 -2.109 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.167 -5.563 -3.205 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.152 -4.945 -0.860 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.914 -6.172 -3.053 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.900 -5.554 -0.708 1.00 0.00 C ATOM 115 CZ TYR A 662 0.281 -6.167 -1.804 1.00 0.00 C ATOM 116 OH TYR A 662 -0.952 -6.768 -1.655 1.00 0.00 O ATOM 0 H TYR A 662 5.924 -5.635 -0.973 1.00 0.00 H new ATOM 0 HA TYR A 662 4.639 -5.862 -3.708 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.514 -3.973 -1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.045 -3.401 -2.891 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.656 -5.567 -4.168 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.629 -4.472 -0.014 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.437 -6.645 -3.899 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.412 -5.551 0.255 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.032 -7.512 -2.287 1.00 0.00 H new ATOM 126 N THR A 663 6.167 -4.174 -4.799 1.00 0.00 N ATOM 127 CA THR A 663 7.278 -3.442 -5.473 1.00 0.00 C ATOM 128 C THR A 663 6.947 -1.949 -5.556 1.00 0.00 C ATOM 129 O THR A 663 5.895 -1.513 -5.134 1.00 0.00 O ATOM 130 CB THR A 663 7.364 -4.051 -6.874 1.00 0.00 C ATOM 131 OG1 THR A 663 6.056 -4.370 -7.330 1.00 0.00 O ATOM 132 CG2 THR A 663 8.214 -5.321 -6.829 1.00 0.00 C ATOM 0 H THR A 663 5.349 -4.353 -5.381 1.00 0.00 H new ATOM 0 HA THR A 663 8.221 -3.532 -4.933 1.00 0.00 H new ATOM 0 HB THR A 663 7.823 -3.334 -7.555 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.108 -4.759 -8.228 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.274 -5.754 -7.828 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.217 -5.076 -6.479 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.758 -6.040 -6.149 1.00 0.00 H new ATOM 140 N ALA A 664 7.836 -1.161 -6.099 1.00 0.00 N ATOM 141 CA ALA A 664 7.566 0.301 -6.207 1.00 0.00 C ATOM 142 C ALA A 664 6.596 0.575 -7.360 1.00 0.00 C ATOM 143 O ALA A 664 6.825 0.176 -8.485 1.00 0.00 O ATOM 144 CB ALA A 664 8.927 0.934 -6.493 1.00 0.00 C ATOM 0 H ALA A 664 8.735 -1.466 -6.471 1.00 0.00 H new ATOM 0 HA ALA A 664 7.109 0.705 -5.303 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.813 2.014 -6.587 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.611 0.711 -5.675 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.328 0.529 -7.422 1.00 0.00 H new ATOM 150 N GLY A 665 5.513 1.253 -7.091 1.00 0.00 N ATOM 151 CA GLY A 665 4.531 1.550 -8.174 1.00 0.00 C ATOM 152 C GLY A 665 3.448 0.469 -8.194 1.00 0.00 C ATOM 153 O GLY A 665 2.883 0.162 -9.225 1.00 0.00 O ATOM 0 H GLY A 665 5.266 1.614 -6.170 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.079 2.529 -8.011 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.038 1.589 -9.138 1.00 0.00 H new ATOM 157 N GLN A 666 3.154 -0.109 -7.061 1.00 0.00 N ATOM 158 CA GLN A 666 2.108 -1.170 -7.015 1.00 0.00 C ATOM 159 C GLN A 666 0.735 -0.546 -6.744 1.00 0.00 C ATOM 160 O GLN A 666 0.617 0.639 -6.502 1.00 0.00 O ATOM 161 CB GLN A 666 2.521 -2.084 -5.861 1.00 0.00 C ATOM 162 CG GLN A 666 2.725 -3.507 -6.387 1.00 0.00 C ATOM 163 CD GLN A 666 1.418 -4.291 -6.260 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.467 -3.820 -5.670 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.329 -5.478 -6.794 1.00 0.00 N ATOM 0 H GLN A 666 3.593 0.108 -6.166 1.00 0.00 H new ATOM 0 HA GLN A 666 2.029 -1.714 -7.956 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.440 -1.718 -5.404 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.755 -2.078 -5.085 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.044 -3.479 -7.429 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.516 -4.004 -5.825 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.127 -5.875 -7.290 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.462 -6.009 -6.716 1.00 0.00 H new ATOM 174 N LEU A 667 -0.303 -1.336 -6.783 1.00 0.00 N ATOM 175 CA LEU A 667 -1.667 -0.788 -6.529 1.00 0.00 C ATOM 176 C LEU A 667 -2.421 -1.679 -5.538 1.00 0.00 C ATOM 177 O LEU A 667 -2.910 -2.735 -5.887 1.00 0.00 O ATOM 178 CB LEU A 667 -2.358 -0.801 -7.892 1.00 0.00 C ATOM 179 CG LEU A 667 -3.446 0.275 -7.926 1.00 0.00 C ATOM 180 CD1 LEU A 667 -4.086 0.309 -9.315 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.516 -0.049 -6.880 1.00 0.00 C ATOM 0 H LEU A 667 -0.266 -2.336 -6.979 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.635 0.212 -6.096 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.629 -0.621 -8.682 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.796 -1.781 -8.080 1.00 0.00 H new ATOM 0 HG LEU A 667 -3.004 1.246 -7.705 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -4.861 1.075 -9.340 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -3.325 0.538 -10.061 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.529 -0.662 -9.535 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -5.291 0.717 -6.903 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.959 -1.020 -7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -4.061 -0.074 -5.890 1.00 0.00 H new ATOM 193 N VAL A 668 -2.519 -1.262 -4.305 1.00 0.00 N ATOM 194 CA VAL A 668 -3.243 -2.085 -3.294 1.00 0.00 C ATOM 195 C VAL A 668 -4.539 -1.382 -2.878 1.00 0.00 C ATOM 196 O VAL A 668 -4.781 -0.249 -3.237 1.00 0.00 O ATOM 197 CB VAL A 668 -2.283 -2.191 -2.105 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.871 -2.489 -2.611 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.272 -0.868 -1.333 1.00 0.00 C ATOM 0 H VAL A 668 -2.129 -0.387 -3.954 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.520 -3.066 -3.679 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.614 -2.995 -1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.189 -2.564 -1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.872 -3.431 -3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.543 -1.685 -3.270 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.588 -0.946 -0.488 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.944 -0.065 -1.992 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.276 -0.651 -0.969 1.00 0.00 H new ATOM 209 N THR A 669 -5.374 -2.044 -2.123 1.00 0.00 N ATOM 210 CA THR A 669 -6.648 -1.403 -1.683 1.00 0.00 C ATOM 211 C THR A 669 -6.948 -1.784 -0.230 1.00 0.00 C ATOM 212 O THR A 669 -7.017 -2.948 0.111 1.00 0.00 O ATOM 213 CB THR A 669 -7.720 -1.961 -2.621 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.426 -3.317 -2.916 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.743 -1.149 -3.918 1.00 0.00 C ATOM 0 H THR A 669 -5.230 -2.998 -1.792 1.00 0.00 H new ATOM 0 HA THR A 669 -6.603 -0.315 -1.725 1.00 0.00 H new ATOM 0 HB THR A 669 -8.695 -1.895 -2.138 1.00 0.00 H new ATOM 0 HG1 THR A 669 -8.014 -3.630 -3.634 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.508 -1.549 -4.584 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.968 -0.107 -3.691 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.769 -1.212 -4.404 1.00 0.00 H new ATOM 223 N TYR A 670 -7.120 -0.818 0.633 1.00 0.00 N ATOM 224 CA TYR A 670 -7.402 -1.146 2.062 1.00 0.00 C ATOM 225 C TYR A 670 -8.902 -1.049 2.360 1.00 0.00 C ATOM 226 O TYR A 670 -9.419 0.002 2.682 1.00 0.00 O ATOM 227 CB TYR A 670 -6.623 -0.110 2.868 1.00 0.00 C ATOM 228 CG TYR A 670 -5.193 -0.567 3.016 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.884 -1.628 3.875 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.175 0.068 2.294 1.00 0.00 C ATOM 231 CE1 TYR A 670 -3.557 -2.054 4.012 1.00 0.00 C ATOM 232 CE2 TYR A 670 -2.849 -0.355 2.432 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.539 -1.417 3.291 1.00 0.00 C ATOM 234 OH TYR A 670 -1.233 -1.833 3.429 1.00 0.00 O ATOM 0 H TYR A 670 -7.078 0.177 0.413 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.106 -2.165 2.311 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -6.658 0.858 2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.078 0.022 3.850 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -5.669 -2.118 4.432 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -4.414 0.885 1.630 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -3.319 -2.874 4.674 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -2.064 0.137 1.876 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.154 -2.765 3.137 1.00 0.00 H new ATOM 244 N ASN A 671 -9.600 -2.147 2.270 1.00 0.00 N ATOM 245 CA ASN A 671 -11.064 -2.139 2.560 1.00 0.00 C ATOM 246 C ASN A 671 -11.741 -0.913 1.937 1.00 0.00 C ATOM 247 O ASN A 671 -11.980 0.079 2.598 1.00 0.00 O ATOM 248 CB ASN A 671 -11.161 -2.086 4.086 1.00 0.00 C ATOM 249 CG ASN A 671 -11.210 -3.510 4.643 1.00 0.00 C ATOM 250 OD1 ASN A 671 -10.465 -4.368 4.214 1.00 0.00 O ATOM 251 ND2 ASN A 671 -12.064 -3.799 5.587 1.00 0.00 N ATOM 0 H ASN A 671 -9.218 -3.055 2.007 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.565 -3.012 2.142 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -10.304 -1.552 4.497 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.053 -1.536 4.386 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -12.106 -4.746 5.965 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -12.689 -3.078 5.947 1.00 0.00 H new ATOM 258 N GLY A 672 -12.070 -0.982 0.676 1.00 0.00 N ATOM 259 CA GLY A 672 -12.754 0.167 0.014 1.00 0.00 C ATOM 260 C GLY A 672 -11.772 1.320 -0.211 1.00 0.00 C ATOM 261 O GLY A 672 -12.130 2.351 -0.745 1.00 0.00 O ATOM 0 H GLY A 672 -11.894 -1.786 0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -13.173 -0.153 -0.940 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.587 0.506 0.630 1.00 0.00 H new ATOM 265 N LYS A 673 -10.541 1.164 0.187 1.00 0.00 N ATOM 266 CA LYS A 673 -9.556 2.266 -0.016 1.00 0.00 C ATOM 267 C LYS A 673 -8.621 1.937 -1.181 1.00 0.00 C ATOM 268 O LYS A 673 -8.330 0.788 -1.453 1.00 0.00 O ATOM 269 CB LYS A 673 -8.774 2.352 1.293 1.00 0.00 C ATOM 270 CG LYS A 673 -9.710 2.797 2.418 1.00 0.00 C ATOM 271 CD LYS A 673 -9.950 4.305 2.315 1.00 0.00 C ATOM 272 CE LYS A 673 -11.410 4.613 2.652 1.00 0.00 C ATOM 273 NZ LYS A 673 -11.464 6.094 2.805 1.00 0.00 N ATOM 0 H LYS A 673 -10.174 0.328 0.641 1.00 0.00 H new ATOM 0 HA LYS A 673 -10.043 3.210 -0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -8.336 1.383 1.532 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.950 3.058 1.191 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.657 2.262 2.351 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -9.274 2.553 3.387 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -9.288 4.837 2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -9.717 4.653 1.309 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -12.078 4.273 1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -11.719 4.110 3.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -12.435 6.384 3.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -10.823 6.388 3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -11.171 6.546 1.915 1.00 0.00 H new ATOM 287 N THR A 674 -8.148 2.938 -1.875 1.00 0.00 N ATOM 288 CA THR A 674 -7.232 2.683 -3.024 1.00 0.00 C ATOM 289 C THR A 674 -5.846 3.266 -2.737 1.00 0.00 C ATOM 290 O THR A 674 -5.678 4.463 -2.607 1.00 0.00 O ATOM 291 CB THR A 674 -7.880 3.396 -4.212 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.129 2.783 -4.504 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.963 3.298 -5.431 1.00 0.00 C ATOM 0 H THR A 674 -8.356 3.920 -1.696 1.00 0.00 H new ATOM 0 HA THR A 674 -7.094 1.619 -3.213 1.00 0.00 H new ATOM 0 HB THR A 674 -8.038 4.446 -3.965 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.547 3.239 -5.264 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.426 3.806 -6.277 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.006 3.768 -5.205 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.802 2.250 -5.682 1.00 0.00 H new ATOM 301 N TYR A 675 -4.852 2.428 -2.638 1.00 0.00 N ATOM 302 CA TYR A 675 -3.474 2.923 -2.360 1.00 0.00 C ATOM 303 C TYR A 675 -2.509 2.439 -3.445 1.00 0.00 C ATOM 304 O TYR A 675 -2.830 1.573 -4.234 1.00 0.00 O ATOM 305 CB TYR A 675 -3.100 2.317 -1.008 1.00 0.00 C ATOM 306 CG TYR A 675 -3.649 3.177 0.103 1.00 0.00 C ATOM 307 CD1 TYR A 675 -2.880 4.225 0.622 1.00 0.00 C ATOM 308 CD2 TYR A 675 -4.926 2.925 0.618 1.00 0.00 C ATOM 309 CE1 TYR A 675 -3.388 5.021 1.654 1.00 0.00 C ATOM 310 CE2 TYR A 675 -5.434 3.721 1.651 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.665 4.769 2.168 1.00 0.00 C ATOM 312 OH TYR A 675 -5.165 5.555 3.186 1.00 0.00 O ATOM 0 H TYR A 675 -4.935 1.416 -2.738 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.423 4.012 -2.349 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.499 1.306 -0.929 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.016 2.240 -0.920 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -1.894 4.419 0.226 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -5.519 2.116 0.218 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -2.795 5.830 2.054 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -6.419 3.526 2.049 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.424 5.900 3.727 1.00 0.00 H new ATOM 322 N LYS A 676 -1.328 2.992 -3.490 1.00 0.00 N ATOM 323 CA LYS A 676 -0.342 2.564 -4.523 1.00 0.00 C ATOM 324 C LYS A 676 1.062 2.492 -3.912 1.00 0.00 C ATOM 325 O LYS A 676 1.550 3.449 -3.347 1.00 0.00 O ATOM 326 CB LYS A 676 -0.408 3.648 -5.599 1.00 0.00 C ATOM 327 CG LYS A 676 -1.210 3.132 -6.797 1.00 0.00 C ATOM 328 CD LYS A 676 -2.596 3.778 -6.799 1.00 0.00 C ATOM 329 CE LYS A 676 -3.078 3.953 -8.240 1.00 0.00 C ATOM 330 NZ LYS A 676 -4.562 3.858 -8.161 1.00 0.00 N ATOM 0 H LYS A 676 -1.003 3.722 -2.856 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.562 1.576 -4.927 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.874 4.547 -5.196 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.598 3.924 -5.914 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.688 3.364 -7.725 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -1.303 2.047 -6.746 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.298 3.157 -6.243 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.558 4.745 -6.297 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.765 4.914 -8.648 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -2.667 3.181 -8.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -4.984 4.322 -8.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -4.845 2.858 -8.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -4.894 4.328 -7.295 1.00 0.00 H new ATOM 344 N CYS A 677 1.711 1.365 -4.018 1.00 0.00 N ATOM 345 CA CYS A 677 3.080 1.236 -3.437 1.00 0.00 C ATOM 346 C CYS A 677 4.067 2.127 -4.197 1.00 0.00 C ATOM 347 O CYS A 677 3.987 2.273 -5.401 1.00 0.00 O ATOM 348 CB CYS A 677 3.447 -0.238 -3.609 1.00 0.00 C ATOM 349 SG CYS A 677 4.063 -0.895 -2.038 1.00 0.00 S ATOM 0 H CYS A 677 1.355 0.529 -4.481 1.00 0.00 H new ATOM 0 HA CYS A 677 3.114 1.546 -2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.575 -0.805 -3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.206 -0.347 -4.383 1.00 0.00 H new ATOM 0 HG CYS A 677 3.173 -0.705 -1.109 1.00 0.00 H new ATOM 355 N LEU A 678 4.996 2.726 -3.502 1.00 0.00 N ATOM 356 CA LEU A 678 5.987 3.609 -4.182 1.00 0.00 C ATOM 357 C LEU A 678 7.399 3.031 -4.039 1.00 0.00 C ATOM 358 O LEU A 678 8.278 3.318 -4.826 1.00 0.00 O ATOM 359 CB LEU A 678 5.881 4.954 -3.461 1.00 0.00 C ATOM 360 CG LEU A 678 6.194 6.084 -4.443 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.849 7.430 -3.804 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.683 6.055 -4.794 1.00 0.00 C ATOM 0 H LEU A 678 5.112 2.642 -2.492 1.00 0.00 H new ATOM 0 HA LEU A 678 5.791 3.703 -5.250 1.00 0.00 H new ATOM 0 HB2 LEU A 678 4.879 5.081 -3.051 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.575 4.985 -2.621 1.00 0.00 H new ATOM 0 HG LEU A 678 5.602 5.951 -5.348 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.073 8.234 -4.505 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.789 7.452 -3.553 1.00 0.00 H new ATOM 0 HD13 LEU A 678 6.439 7.564 -2.898 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.908 6.860 -5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.273 6.187 -3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.930 5.097 -5.251 1.00 0.00 H new ATOM 374 N GLN A 679 7.624 2.222 -3.040 1.00 0.00 N ATOM 375 CA GLN A 679 8.982 1.634 -2.852 1.00 0.00 C ATOM 376 C GLN A 679 8.882 0.119 -2.612 1.00 0.00 C ATOM 377 O GLN A 679 7.978 -0.337 -1.940 1.00 0.00 O ATOM 378 CB GLN A 679 9.548 2.332 -1.615 1.00 0.00 C ATOM 379 CG GLN A 679 9.506 3.848 -1.817 1.00 0.00 C ATOM 380 CD GLN A 679 10.316 4.532 -0.714 1.00 0.00 C ATOM 381 OE1 GLN A 679 11.494 4.066 -0.402 1.00 0.00 O flip ATOM 382 NE2 GLN A 679 9.872 5.502 -0.131 1.00 0.00 N flip ATOM 0 H GLN A 679 6.929 1.943 -2.347 1.00 0.00 H new ATOM 0 HA GLN A 679 9.614 1.775 -3.729 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.970 2.056 -0.733 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.573 2.007 -1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 679 9.912 4.107 -2.795 1.00 0.00 H new ATOM 0 HG3 GLN A 679 8.475 4.200 -1.797 1.00 0.00 H new ATOM 0 HE21 GLN A 679 8.951 5.866 -0.375 1.00 0.00 H new ATOM 0 HE22 GLN A 679 10.420 5.952 0.602 1.00 0.00 H new ATOM 391 N PRO A 680 9.819 -0.617 -3.164 1.00 0.00 N ATOM 392 CA PRO A 680 9.831 -2.091 -2.998 1.00 0.00 C ATOM 393 C PRO A 680 10.047 -2.463 -1.526 1.00 0.00 C ATOM 394 O PRO A 680 11.144 -2.378 -1.013 1.00 0.00 O ATOM 395 CB PRO A 680 11.031 -2.517 -3.848 1.00 0.00 C ATOM 396 CG PRO A 680 11.669 -1.260 -4.470 1.00 0.00 C ATOM 397 CD PRO A 680 10.904 -0.025 -3.979 1.00 0.00 C ATOM 0 HA PRO A 680 8.899 -2.572 -3.296 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.760 -3.046 -3.234 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.714 -3.206 -4.631 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.719 -1.191 -4.188 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.635 -1.318 -5.558 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.539 0.636 -3.389 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.512 0.565 -4.808 1.00 0.00 H new ATOM 405 N HIS A 681 9.012 -2.874 -0.848 1.00 0.00 N ATOM 406 CA HIS A 681 9.167 -3.250 0.587 1.00 0.00 C ATOM 407 C HIS A 681 8.163 -4.344 0.961 1.00 0.00 C ATOM 408 O HIS A 681 7.603 -5.003 0.108 1.00 0.00 O ATOM 409 CB HIS A 681 8.882 -1.966 1.368 1.00 0.00 C ATOM 410 CG HIS A 681 10.058 -1.034 1.243 1.00 0.00 C ATOM 411 ND1 HIS A 681 11.366 -1.492 1.235 1.00 0.00 N ATOM 412 CD2 HIS A 681 10.137 0.330 1.120 1.00 0.00 C ATOM 413 CE1 HIS A 681 12.170 -0.419 1.110 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.471 0.717 1.036 1.00 0.00 N ATOM 0 H HIS A 681 8.068 -2.966 -1.223 1.00 0.00 H new ATOM 0 HA HIS A 681 10.159 -3.645 0.804 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.981 -1.486 0.985 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.698 -2.198 2.417 1.00 0.00 H new ATOM 0 HD2 HIS A 681 9.292 1.002 1.093 1.00 0.00 H new ATOM 0 HE1 HIS A 681 13.248 -0.471 1.074 1.00 0.00 H new ATOM 0 HE2 HIS A 681 11.836 1.664 0.939 1.00 0.00 H new ATOM 422 N THR A 682 7.935 -4.546 2.230 1.00 0.00 N ATOM 423 CA THR A 682 6.972 -5.603 2.653 1.00 0.00 C ATOM 424 C THR A 682 5.809 -4.989 3.438 1.00 0.00 C ATOM 425 O THR A 682 6.002 -4.165 4.310 1.00 0.00 O ATOM 426 CB THR A 682 7.786 -6.538 3.550 1.00 0.00 C ATOM 427 OG1 THR A 682 8.855 -7.097 2.799 1.00 0.00 O ATOM 428 CG2 THR A 682 6.887 -7.657 4.075 1.00 0.00 C ATOM 0 H THR A 682 8.373 -4.026 2.991 1.00 0.00 H new ATOM 0 HA THR A 682 6.535 -6.124 1.801 1.00 0.00 H new ATOM 0 HB THR A 682 8.188 -5.976 4.393 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.379 -7.695 3.372 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.469 -8.322 4.714 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.068 -7.226 4.651 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.482 -8.223 3.236 1.00 0.00 H new ATOM 436 N SER A 683 4.603 -5.393 3.143 1.00 0.00 N ATOM 437 CA SER A 683 3.430 -4.840 3.878 1.00 0.00 C ATOM 438 C SER A 683 3.179 -5.668 5.141 1.00 0.00 C ATOM 439 O SER A 683 3.279 -6.880 5.126 1.00 0.00 O ATOM 440 CB SER A 683 2.256 -4.968 2.908 1.00 0.00 C ATOM 441 OG SER A 683 2.295 -6.247 2.289 1.00 0.00 O ATOM 0 H SER A 683 4.380 -6.082 2.425 1.00 0.00 H new ATOM 0 HA SER A 683 3.581 -3.807 4.192 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.314 -4.838 3.440 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.307 -4.184 2.152 1.00 0.00 H new ATOM 0 HG SER A 683 2.182 -6.145 1.321 1.00 0.00 H new ATOM 447 N LEU A 684 2.862 -5.029 6.235 1.00 0.00 N ATOM 448 CA LEU A 684 2.618 -5.794 7.493 1.00 0.00 C ATOM 449 C LEU A 684 1.564 -5.101 8.361 1.00 0.00 C ATOM 450 O LEU A 684 1.140 -3.997 8.080 1.00 0.00 O ATOM 451 CB LEU A 684 3.974 -5.827 8.205 1.00 0.00 C ATOM 452 CG LEU A 684 4.235 -4.486 8.902 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.566 -4.553 9.654 1.00 0.00 C ATOM 454 CD2 LEU A 684 4.299 -3.370 7.856 1.00 0.00 C ATOM 0 H LEU A 684 2.762 -4.017 6.313 1.00 0.00 H new ATOM 0 HA LEU A 684 2.236 -6.795 7.293 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.990 -6.635 8.936 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.767 -6.032 7.485 1.00 0.00 H new ATOM 0 HG LEU A 684 3.428 -4.280 9.605 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.752 -3.600 10.150 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.523 -5.347 10.399 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.372 -4.759 8.950 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.484 -2.417 8.352 1.00 0.00 H new ATOM 0 HD22 LEU A 684 5.106 -3.576 7.153 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.352 -3.321 7.318 1.00 0.00 H new ATOM 466 N ALA A 685 1.140 -5.748 9.416 1.00 0.00 N ATOM 467 CA ALA A 685 0.115 -5.137 10.310 1.00 0.00 C ATOM 468 C ALA A 685 0.646 -3.827 10.895 1.00 0.00 C ATOM 469 O ALA A 685 1.058 -3.763 12.037 1.00 0.00 O ATOM 470 CB ALA A 685 -0.116 -6.167 11.414 1.00 0.00 C ATOM 0 H ALA A 685 1.461 -6.675 9.696 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.808 -4.899 9.782 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.861 -5.789 12.114 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.472 -7.099 10.974 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.820 -6.350 11.943 1.00 0.00 H new ATOM 476 N GLY A 686 0.639 -2.786 10.115 1.00 0.00 N ATOM 477 CA GLY A 686 1.141 -1.474 10.603 1.00 0.00 C ATOM 478 C GLY A 686 1.111 -0.484 9.442 1.00 0.00 C ATOM 479 O GLY A 686 0.693 0.647 9.584 1.00 0.00 O ATOM 0 H GLY A 686 0.304 -2.787 9.152 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.522 -1.113 11.425 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.156 -1.576 10.988 1.00 0.00 H new ATOM 483 N TRP A 687 1.538 -0.910 8.284 1.00 0.00 N ATOM 484 CA TRP A 687 1.522 0.001 7.106 1.00 0.00 C ATOM 485 C TRP A 687 0.168 -0.088 6.396 1.00 0.00 C ATOM 486 O TRP A 687 0.076 0.043 5.192 1.00 0.00 O ATOM 487 CB TRP A 687 2.643 -0.512 6.200 1.00 0.00 C ATOM 488 CG TRP A 687 3.967 -0.172 6.804 1.00 0.00 C ATOM 489 CD1 TRP A 687 4.146 0.408 8.014 1.00 0.00 C ATOM 490 CD2 TRP A 687 5.299 -0.379 6.250 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.501 0.569 8.238 1.00 0.00 N ATOM 492 CE2 TRP A 687 6.253 0.099 7.179 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.766 -0.930 5.044 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.623 0.033 6.920 1.00 0.00 C ATOM 495 CZ3 TRP A 687 7.144 -0.998 4.779 1.00 0.00 C ATOM 496 CH2 TRP A 687 8.070 -0.517 5.715 1.00 0.00 C ATOM 0 H TRP A 687 1.896 -1.848 8.104 1.00 0.00 H new ATOM 0 HA TRP A 687 1.668 1.046 7.381 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.556 -1.591 6.072 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.558 -0.065 5.209 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.359 0.698 8.694 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.897 0.984 9.082 1.00 0.00 H new ATOM 0 HE3 TRP A 687 5.061 -1.304 4.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.332 0.404 7.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 7.492 -1.423 3.849 1.00 0.00 H new ATOM 0 HH2 TRP A 687 9.128 -0.571 5.505 1.00 0.00 H new ATOM 507 N GLU A 688 -0.882 -0.318 7.137 1.00 0.00 N ATOM 508 CA GLU A 688 -2.234 -0.426 6.508 1.00 0.00 C ATOM 509 C GLU A 688 -2.910 0.953 6.411 1.00 0.00 C ATOM 510 O GLU A 688 -3.446 1.293 5.375 1.00 0.00 O ATOM 511 CB GLU A 688 -3.062 -1.367 7.401 1.00 0.00 C ATOM 512 CG GLU A 688 -2.148 -2.336 8.161 1.00 0.00 C ATOM 513 CD GLU A 688 -2.958 -3.553 8.611 1.00 0.00 C ATOM 514 OE1 GLU A 688 -3.685 -3.430 9.582 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.837 -4.588 7.976 1.00 0.00 O ATOM 0 H GLU A 688 -0.864 -0.436 8.150 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.155 -0.813 5.492 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.649 -0.782 8.109 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -3.768 -1.929 6.790 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.323 -2.651 7.522 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.710 -1.837 9.026 1.00 0.00 H new ATOM 522 N PRO A 689 -2.871 1.711 7.485 1.00 0.00 N ATOM 523 CA PRO A 689 -3.501 3.054 7.484 1.00 0.00 C ATOM 524 C PRO A 689 -2.734 3.998 6.555 1.00 0.00 C ATOM 525 O PRO A 689 -3.143 5.118 6.317 1.00 0.00 O ATOM 526 CB PRO A 689 -3.364 3.491 8.947 1.00 0.00 C ATOM 527 CG PRO A 689 -2.654 2.372 9.731 1.00 0.00 C ATOM 528 CD PRO A 689 -2.213 1.285 8.742 1.00 0.00 C ATOM 0 HA PRO A 689 -4.532 3.058 7.131 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.795 4.418 9.013 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.346 3.689 9.376 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.791 2.772 10.263 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.324 1.952 10.481 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.129 1.245 8.639 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.540 0.294 9.056 1.00 0.00 H new ATOM 536 N SER A 690 -1.625 3.554 6.031 1.00 0.00 N ATOM 537 CA SER A 690 -0.829 4.422 5.118 1.00 0.00 C ATOM 538 C SER A 690 -0.249 5.607 5.894 1.00 0.00 C ATOM 539 O SER A 690 -0.239 6.726 5.421 1.00 0.00 O ATOM 540 CB SER A 690 -1.822 4.905 4.062 1.00 0.00 C ATOM 541 OG SER A 690 -2.301 6.194 4.422 1.00 0.00 O ATOM 0 H SER A 690 -1.235 2.626 6.196 1.00 0.00 H new ATOM 0 HA SER A 690 0.012 3.892 4.671 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.341 4.943 3.085 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.654 4.205 3.981 1.00 0.00 H new ATOM 0 HG SER A 690 -2.855 6.124 5.227 1.00 0.00 H new ATOM 547 N ASN A 691 0.233 5.371 7.084 1.00 0.00 N ATOM 548 CA ASN A 691 0.810 6.487 7.886 1.00 0.00 C ATOM 549 C ASN A 691 2.235 6.795 7.414 1.00 0.00 C ATOM 550 O ASN A 691 2.925 7.614 7.988 1.00 0.00 O ATOM 551 CB ASN A 691 0.816 5.981 9.330 1.00 0.00 C ATOM 552 CG ASN A 691 1.740 4.766 9.445 1.00 0.00 C ATOM 553 OD1 ASN A 691 2.945 4.893 9.347 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.222 3.586 9.653 1.00 0.00 N ATOM 0 H ASN A 691 0.252 4.456 7.534 1.00 0.00 H new ATOM 0 HA ASN A 691 0.237 7.408 7.784 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.152 6.771 10.001 1.00 0.00 H new ATOM 0 HB3 ASN A 691 -0.195 5.712 9.636 1.00 0.00 H new ATOM 0 HD21 ASN A 691 1.828 2.770 9.733 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.211 3.480 9.735 1.00 0.00 H new ATOM 561 N VAL A 692 2.679 6.148 6.371 1.00 0.00 N ATOM 562 CA VAL A 692 4.057 6.408 5.863 1.00 0.00 C ATOM 563 C VAL A 692 4.013 6.788 4.377 1.00 0.00 C ATOM 564 O VAL A 692 4.289 5.969 3.523 1.00 0.00 O ATOM 565 CB VAL A 692 4.809 5.091 6.058 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.011 4.836 7.552 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.001 3.942 5.451 1.00 0.00 C ATOM 0 H VAL A 692 2.148 5.451 5.849 1.00 0.00 H new ATOM 0 HA VAL A 692 4.539 7.233 6.387 1.00 0.00 H new ATOM 0 HB VAL A 692 5.778 5.153 5.563 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.547 3.897 7.692 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.589 5.652 7.985 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.041 4.777 8.045 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.539 3.005 5.591 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.030 3.880 5.943 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.857 4.122 4.386 1.00 0.00 H new ATOM 577 N PRO A 693 3.666 8.024 4.112 1.00 0.00 N ATOM 578 CA PRO A 693 3.586 8.513 2.716 1.00 0.00 C ATOM 579 C PRO A 693 4.950 8.399 2.027 1.00 0.00 C ATOM 580 O PRO A 693 5.054 8.461 0.817 1.00 0.00 O ATOM 581 CB PRO A 693 3.179 9.979 2.894 1.00 0.00 C ATOM 582 CG PRO A 693 3.041 10.276 4.400 1.00 0.00 C ATOM 583 CD PRO A 693 3.339 8.992 5.186 1.00 0.00 C ATOM 0 HA PRO A 693 2.892 7.948 2.093 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.926 10.635 2.447 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.236 10.174 2.383 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.731 11.067 4.694 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.035 10.631 4.624 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.170 9.125 5.879 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.481 8.669 5.775 1.00 0.00 H new ATOM 591 N ALA A 694 5.997 8.233 2.788 1.00 0.00 N ATOM 592 CA ALA A 694 7.353 8.115 2.177 1.00 0.00 C ATOM 593 C ALA A 694 7.381 6.966 1.165 1.00 0.00 C ATOM 594 O ALA A 694 8.044 7.039 0.149 1.00 0.00 O ATOM 595 CB ALA A 694 8.289 7.819 3.349 1.00 0.00 C ATOM 0 H ALA A 694 5.973 8.174 3.806 1.00 0.00 H new ATOM 0 HA ALA A 694 7.643 9.018 1.639 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.310 7.718 2.982 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.241 8.637 4.068 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.984 6.891 3.833 1.00 0.00 H new ATOM 601 N LEU A 695 6.670 5.907 1.435 1.00 0.00 N ATOM 602 CA LEU A 695 6.664 4.754 0.488 1.00 0.00 C ATOM 603 C LEU A 695 5.232 4.449 0.029 1.00 0.00 C ATOM 604 O LEU A 695 5.013 3.689 -0.892 1.00 0.00 O ATOM 605 CB LEU A 695 7.306 3.594 1.282 1.00 0.00 C ATOM 606 CG LEU A 695 6.271 2.565 1.783 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.119 3.259 2.516 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.723 1.763 0.601 1.00 0.00 C ATOM 0 H LEU A 695 6.094 5.789 2.268 1.00 0.00 H new ATOM 0 HA LEU A 695 7.219 4.945 -0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 695 8.037 3.089 0.651 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.849 4.001 2.135 1.00 0.00 H new ATOM 0 HG LEU A 695 6.768 1.892 2.482 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.403 2.512 2.859 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.511 3.807 3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.622 3.953 1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 695 4.993 1.038 0.961 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.244 2.440 -0.107 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.541 1.239 0.106 1.00 0.00 H new ATOM 620 N TRP A 696 4.256 5.044 0.660 1.00 0.00 N ATOM 621 CA TRP A 696 2.845 4.785 0.254 1.00 0.00 C ATOM 622 C TRP A 696 2.329 5.917 -0.638 1.00 0.00 C ATOM 623 O TRP A 696 2.684 7.067 -0.469 1.00 0.00 O ATOM 624 CB TRP A 696 2.053 4.745 1.561 1.00 0.00 C ATOM 625 CG TRP A 696 1.808 3.325 1.963 1.00 0.00 C ATOM 626 CD1 TRP A 696 1.865 2.862 3.232 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.465 2.180 1.125 1.00 0.00 C ATOM 628 NE1 TRP A 696 1.583 1.510 3.229 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.330 1.042 1.956 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.259 2.017 -0.259 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.005 -0.210 1.434 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.932 0.757 -0.786 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.806 -0.354 0.059 1.00 0.00 C ATOM 0 H TRP A 696 4.374 5.696 1.436 1.00 0.00 H new ATOM 0 HA TRP A 696 2.750 3.860 -0.314 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.603 5.265 2.346 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.104 5.266 1.438 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.094 3.453 4.106 1.00 0.00 H new ATOM 0 HE1 TRP A 696 1.564 0.928 4.066 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.353 2.867 -0.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 0.908 -1.063 2.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.777 0.643 -1.849 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.555 -1.321 -0.353 1.00 0.00 H new ATOM 644 N GLN A 697 1.489 5.597 -1.582 1.00 0.00 N ATOM 645 CA GLN A 697 0.938 6.647 -2.486 1.00 0.00 C ATOM 646 C GLN A 697 -0.573 6.455 -2.640 1.00 0.00 C ATOM 647 O GLN A 697 -1.038 5.868 -3.595 1.00 0.00 O ATOM 648 CB GLN A 697 1.646 6.433 -3.823 1.00 0.00 C ATOM 649 CG GLN A 697 1.381 7.627 -4.741 1.00 0.00 C ATOM 650 CD GLN A 697 2.635 7.928 -5.563 1.00 0.00 C ATOM 651 OE1 GLN A 697 3.419 7.042 -5.842 1.00 0.00 O ATOM 652 NE2 GLN A 697 2.860 9.148 -5.963 1.00 0.00 N ATOM 0 H GLN A 697 1.159 4.650 -1.768 1.00 0.00 H new ATOM 0 HA GLN A 697 1.098 7.655 -2.102 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.718 6.315 -3.664 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.290 5.515 -4.291 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.543 7.411 -5.403 1.00 0.00 H new ATOM 0 HG3 GLN A 697 1.103 8.499 -4.149 1.00 0.00 H new ATOM 0 HE21 GLN A 697 2.202 9.891 -5.729 1.00 0.00 H new ATOM 0 HE22 GLN A 697 3.694 9.360 -6.510 1.00 0.00 H new ATOM 661 N LEU A 698 -1.340 6.938 -1.703 1.00 0.00 N ATOM 662 CA LEU A 698 -2.818 6.774 -1.796 1.00 0.00 C ATOM 663 C LEU A 698 -3.346 7.399 -3.090 1.00 0.00 C ATOM 664 O LEU A 698 -2.766 8.321 -3.628 1.00 0.00 O ATOM 665 CB LEU A 698 -3.376 7.507 -0.577 1.00 0.00 C ATOM 666 CG LEU A 698 -4.900 7.580 -0.677 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.492 6.183 -0.479 1.00 0.00 C ATOM 668 CD2 LEU A 698 -5.436 8.517 0.409 1.00 0.00 C ATOM 0 H LEU A 698 -1.009 7.438 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.114 5.725 -1.812 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -3.086 6.988 0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.956 8.511 -0.520 1.00 0.00 H new ATOM 0 HG LEU A 698 -5.182 7.959 -1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.578 6.235 -0.550 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.109 5.513 -1.249 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.210 5.804 0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -6.522 8.571 0.340 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -5.153 8.136 1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -5.014 9.513 0.271 1.00 0.00 H new ATOM 680 N GLN A 699 -4.443 6.902 -3.592 1.00 0.00 N ATOM 681 CA GLN A 699 -5.011 7.463 -4.851 1.00 0.00 C ATOM 682 C GLN A 699 -6.536 7.334 -4.846 1.00 0.00 C ATOM 683 CB GLN A 699 -4.406 6.615 -5.970 1.00 0.00 C ATOM 684 CG GLN A 699 -3.044 7.185 -6.363 1.00 0.00 C ATOM 685 CD GLN A 699 -3.240 8.512 -7.098 1.00 0.00 C ATOM 686 OE1 GLN A 699 -3.046 9.569 -6.531 1.00 0.00 O ATOM 687 NE2 GLN A 699 -3.620 8.503 -8.346 1.00 0.00 N ATOM 0 H GLN A 699 -4.971 6.131 -3.184 1.00 0.00 H new ATOM 0 HA GLN A 699 -4.782 8.522 -4.972 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -4.298 5.582 -5.640 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -5.071 6.606 -6.834 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -2.431 7.336 -5.475 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -2.512 6.479 -7.001 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -3.783 7.616 -8.823 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -3.754 9.383 -8.845 1.00 0.00 H new TER 696 GLN A 699