USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=12 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 679 GLN : amide:sc= 0 X(o=-8.3,f=-8.3) USER MOD Set 1.2: A 681 HIS : no HE2:sc= -8.33! C(o=-8.3!,f=-12!) USER MOD Set 2.1: A 675 TYR OH : rot 180:sc= -1.8! USER MOD Set 2.2: A 690 SER OG : rot -65:sc= 0.176 USER MOD Set 3.1: A 663 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 666 GLN : amide:sc= -0.75 K(o=-0.75,f=-6!) USER MOD Single : A 657 GLN : amide:sc= -1.36 K(o=-1.4,f=-0.66) USER MOD Single : A 659 ASN : amide:sc= -0.904 K(o=-0.9,f=0) USER MOD Single : A 660 THR OG1 : rot -120:sc= 0 USER MOD Single : A 662 TYR OH : rot 50:sc= -0.83 USER MOD Single : A 669 THR OG1 : rot 151:sc= -2.47 USER MOD Single : A 670 TYR OH : rot -78:sc= 1.47 USER MOD Single : A 671 ASN : amide:sc= -0.0188 X(o=-0.019,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 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 CYS SG : rot -89:sc= -0.239 USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 154:sc= -0.131! USER MOD Single : A 691 ASN : amide:sc= -4.75! C(o=-4.8!,f=-5.5!) USER MOD Single : A 697 GLN : amide:sc= -0.512 X(o=-0.51,f=-0.17) USER MOD Single : A 699 GLN : amide:sc= -1.21 X(o=-1.2,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -6.421 -7.352 -3.559 1.00 0.00 N ATOM 2 CA ALA A 655 -6.230 -6.056 -2.843 1.00 0.00 C ATOM 3 C ALA A 655 -4.993 -6.126 -1.946 1.00 0.00 C ATOM 4 O ALA A 655 -4.197 -7.040 -2.039 1.00 0.00 O ATOM 5 CB ALA A 655 -7.494 -5.879 -2.003 1.00 0.00 C ATOM 0 HA ALA A 655 -6.077 -5.223 -3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.432 -4.945 -1.444 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -8.365 -5.852 -2.658 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -7.588 -6.713 -1.307 1.00 0.00 H new ATOM 10 N TRP A 656 -4.823 -5.169 -1.074 1.00 0.00 N ATOM 11 CA TRP A 656 -3.636 -5.185 -0.172 1.00 0.00 C ATOM 12 C TRP A 656 -3.779 -6.296 0.873 1.00 0.00 C ATOM 13 O TRP A 656 -4.839 -6.507 1.427 1.00 0.00 O ATOM 14 CB TRP A 656 -3.632 -3.814 0.504 1.00 0.00 C ATOM 15 CG TRP A 656 -2.476 -3.727 1.448 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.230 -3.317 1.115 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.434 -4.051 2.868 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.427 -3.367 2.240 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.123 -3.813 3.345 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.396 -4.522 3.778 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -0.780 -4.035 4.680 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.054 -4.747 5.122 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.749 -4.505 5.571 1.00 0.00 C ATOM 0 H TRP A 656 -5.454 -4.378 -0.947 1.00 0.00 H new ATOM 0 HA TRP A 656 -2.710 -5.375 -0.714 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.562 -3.027 -0.247 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.567 -3.659 1.042 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -0.914 -3.002 0.131 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.559 -3.106 2.252 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.405 -4.712 3.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 0.227 -3.845 5.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -3.801 -5.109 5.813 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.492 -4.682 6.605 1.00 0.00 H new ATOM 34 N GLN A 657 -2.719 -7.008 1.144 1.00 0.00 N ATOM 35 CA GLN A 657 -2.794 -8.104 2.152 1.00 0.00 C ATOM 36 C GLN A 657 -1.641 -7.980 3.153 1.00 0.00 C ATOM 37 O GLN A 657 -0.570 -7.511 2.823 1.00 0.00 O ATOM 38 CB GLN A 657 -2.667 -9.395 1.344 1.00 0.00 C ATOM 39 CG GLN A 657 -3.958 -9.637 0.560 1.00 0.00 C ATOM 40 CD GLN A 657 -5.155 -9.560 1.509 1.00 0.00 C ATOM 41 OE1 GLN A 657 -5.174 -10.209 2.536 1.00 0.00 O ATOM 42 NE2 GLN A 657 -6.164 -8.788 1.205 1.00 0.00 N ATOM 0 H GLN A 657 -1.805 -6.878 0.711 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.719 -8.074 2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.821 -9.326 0.660 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.471 -10.235 2.010 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.060 -8.894 -0.231 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.925 -10.614 0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -6.148 -8.243 0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -6.968 -8.730 1.830 1.00 0.00 H new ATOM 51 N VAL A 658 -1.851 -8.395 4.373 1.00 0.00 N ATOM 52 CA VAL A 658 -0.765 -8.299 5.390 1.00 0.00 C ATOM 53 C VAL A 658 0.316 -9.346 5.108 1.00 0.00 C ATOM 54 O VAL A 658 0.056 -10.377 4.520 1.00 0.00 O ATOM 55 CB VAL A 658 -1.447 -8.578 6.728 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.221 -9.896 6.644 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.387 -8.679 7.829 1.00 0.00 C ATOM 0 H VAL A 658 -2.727 -8.796 4.709 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.275 -7.326 5.380 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.137 -7.767 6.959 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.707 -10.094 7.599 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.976 -9.826 5.861 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.532 -10.708 6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -0.873 -8.878 8.784 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.303 -9.490 7.597 1.00 0.00 H new ATOM 0 HG23 VAL A 658 0.164 -7.741 7.891 1.00 0.00 H new ATOM 67 N ASN A 659 1.527 -9.087 5.518 1.00 0.00 N ATOM 68 CA ASN A 659 2.623 -10.066 5.269 1.00 0.00 C ATOM 69 C ASN A 659 2.777 -10.306 3.766 1.00 0.00 C ATOM 70 O ASN A 659 2.848 -11.429 3.310 1.00 0.00 O ATOM 71 CB ASN A 659 2.179 -11.346 5.975 1.00 0.00 C ATOM 72 CG ASN A 659 2.873 -11.446 7.334 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.605 -12.383 7.586 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.674 -10.515 8.225 1.00 0.00 N ATOM 0 H ASN A 659 1.805 -8.240 6.014 1.00 0.00 H new ATOM 0 HA ASN A 659 3.587 -9.714 5.637 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.097 -11.345 6.107 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.425 -12.215 5.364 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.133 -10.573 9.134 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.060 -9.729 8.013 1.00 0.00 H new ATOM 81 N THR A 660 2.826 -9.256 2.991 1.00 0.00 N ATOM 82 CA THR A 660 2.972 -9.423 1.517 1.00 0.00 C ATOM 83 C THR A 660 4.070 -8.500 0.984 1.00 0.00 C ATOM 84 O THR A 660 4.280 -7.415 1.487 1.00 0.00 O ATOM 85 CB THR A 660 1.611 -9.027 0.941 1.00 0.00 C ATOM 86 OG1 THR A 660 0.610 -9.888 1.465 1.00 0.00 O ATOM 87 CG2 THR A 660 1.644 -9.148 -0.583 1.00 0.00 C ATOM 0 H THR A 660 2.771 -8.290 3.315 1.00 0.00 H new ATOM 0 HA THR A 660 3.254 -10.439 1.241 1.00 0.00 H new ATOM 0 HB THR A 660 1.386 -7.996 1.215 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.170 -10.363 0.730 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.674 -8.866 -0.992 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.413 -8.487 -0.984 1.00 0.00 H new ATOM 0 HG23 THR A 660 1.869 -10.178 -0.861 1.00 0.00 H new ATOM 95 N ALA A 661 4.771 -8.924 -0.032 1.00 0.00 N ATOM 96 CA ALA A 661 5.856 -8.071 -0.598 1.00 0.00 C ATOM 97 C ALA A 661 5.337 -7.287 -1.804 1.00 0.00 C ATOM 98 O ALA A 661 4.783 -7.846 -2.730 1.00 0.00 O ATOM 99 CB ALA A 661 6.948 -9.052 -1.027 1.00 0.00 C ATOM 0 H ALA A 661 4.640 -9.823 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 661 6.224 -7.340 0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.785 -8.500 -1.455 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.291 -9.616 -0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.547 -9.740 -1.772 1.00 0.00 H new ATOM 105 N TYR A 662 5.510 -5.993 -1.802 1.00 0.00 N ATOM 106 CA TYR A 662 5.025 -5.175 -2.949 1.00 0.00 C ATOM 107 C TYR A 662 6.199 -4.456 -3.621 1.00 0.00 C ATOM 108 O TYR A 662 7.187 -4.138 -2.991 1.00 0.00 O ATOM 109 CB TYR A 662 4.060 -4.161 -2.336 1.00 0.00 C ATOM 110 CG TYR A 662 2.723 -4.821 -2.087 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.087 -5.522 -3.118 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.122 -4.729 -0.826 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.849 -6.134 -2.888 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.883 -5.341 -0.596 1.00 0.00 C ATOM 115 CZ TYR A 662 0.246 -6.042 -1.627 1.00 0.00 C ATOM 116 OH TYR A 662 -0.975 -6.643 -1.402 1.00 0.00 O ATOM 0 H TYR A 662 5.966 -5.468 -1.056 1.00 0.00 H new ATOM 0 HA TYR A 662 4.544 -5.785 -3.714 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.467 -3.776 -1.401 1.00 0.00 H new ATOM 0 HB3 TYR A 662 3.938 -3.309 -3.005 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.551 -5.591 -4.091 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.613 -4.187 -0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.359 -6.677 -3.683 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.419 -5.272 0.377 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.944 -7.573 -1.710 1.00 0.00 H new ATOM 126 N THR A 663 6.096 -4.198 -4.896 1.00 0.00 N ATOM 127 CA THR A 663 7.204 -3.500 -5.608 1.00 0.00 C ATOM 128 C THR A 663 6.874 -2.013 -5.765 1.00 0.00 C ATOM 129 O THR A 663 5.823 -1.554 -5.364 1.00 0.00 O ATOM 130 CB THR A 663 7.283 -4.179 -6.976 1.00 0.00 C ATOM 131 OG1 THR A 663 6.082 -3.932 -7.695 1.00 0.00 O ATOM 132 CG2 THR A 663 7.470 -5.685 -6.791 1.00 0.00 C ATOM 0 H THR A 663 5.292 -4.440 -5.476 1.00 0.00 H new ATOM 0 HA THR A 663 8.148 -3.561 -5.067 1.00 0.00 H new ATOM 0 HB THR A 663 8.129 -3.777 -7.533 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.131 -4.365 -8.573 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.526 -6.167 -7.767 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.392 -5.872 -6.240 1.00 0.00 H new ATOM 0 HG23 THR A 663 6.626 -6.091 -6.234 1.00 0.00 H new ATOM 140 N ALA A 664 7.765 -1.256 -6.346 1.00 0.00 N ATOM 141 CA ALA A 664 7.501 0.200 -6.528 1.00 0.00 C ATOM 142 C ALA A 664 6.509 0.416 -7.675 1.00 0.00 C ATOM 143 O ALA A 664 6.535 -0.280 -8.671 1.00 0.00 O ATOM 144 CB ALA A 664 8.860 0.808 -6.873 1.00 0.00 C ATOM 0 H ALA A 664 8.663 -1.582 -6.702 1.00 0.00 H new ATOM 0 HA ALA A 664 7.065 0.656 -5.639 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.751 1.882 -7.023 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.558 0.625 -6.056 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.242 0.351 -7.786 1.00 0.00 H new ATOM 150 N GLY A 665 5.636 1.376 -7.543 1.00 0.00 N ATOM 151 CA GLY A 665 4.645 1.637 -8.625 1.00 0.00 C ATOM 152 C GLY A 665 3.538 0.580 -8.579 1.00 0.00 C ATOM 153 O GLY A 665 2.835 0.364 -9.544 1.00 0.00 O ATOM 0 H GLY A 665 5.566 1.991 -6.733 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.216 2.632 -8.506 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.139 1.617 -9.596 1.00 0.00 H new ATOM 157 N GLN A 666 3.379 -0.080 -7.463 1.00 0.00 N ATOM 158 CA GLN A 666 2.314 -1.121 -7.360 1.00 0.00 C ATOM 159 C GLN A 666 0.976 -0.471 -6.999 1.00 0.00 C ATOM 160 O GLN A 666 0.902 0.715 -6.740 1.00 0.00 O ATOM 161 CB GLN A 666 2.781 -2.054 -6.240 1.00 0.00 C ATOM 162 CG GLN A 666 1.940 -3.332 -6.248 1.00 0.00 C ATOM 163 CD GLN A 666 1.866 -3.890 -7.671 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.990 -3.530 -8.432 1.00 0.00 O ATOM 165 NE2 GLN A 666 2.754 -4.762 -8.065 1.00 0.00 N ATOM 0 H GLN A 666 3.938 0.056 -6.621 1.00 0.00 H new ATOM 0 HA GLN A 666 2.163 -1.656 -8.298 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.834 -2.300 -6.374 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.691 -1.554 -5.276 1.00 0.00 H new ATOM 0 HG2 GLN A 666 2.379 -4.072 -5.579 1.00 0.00 H new ATOM 0 HG3 GLN A 666 0.937 -3.122 -5.877 1.00 0.00 H new ATOM 0 HE21 GLN A 666 3.490 -5.065 -7.427 1.00 0.00 H new ATOM 0 HE22 GLN A 666 2.712 -5.141 -9.011 1.00 0.00 H new ATOM 174 N LEU A 667 -0.087 -1.231 -6.986 1.00 0.00 N ATOM 175 CA LEU A 667 -1.417 -0.644 -6.647 1.00 0.00 C ATOM 176 C LEU A 667 -2.207 -1.585 -5.733 1.00 0.00 C ATOM 177 O LEU A 667 -2.829 -2.526 -6.185 1.00 0.00 O ATOM 178 CB LEU A 667 -2.131 -0.486 -7.989 1.00 0.00 C ATOM 179 CG LEU A 667 -1.958 0.946 -8.499 1.00 0.00 C ATOM 180 CD1 LEU A 667 -1.704 0.922 -10.007 1.00 0.00 C ATOM 181 CD2 LEU A 667 -3.230 1.746 -8.208 1.00 0.00 C ATOM 0 H LEU A 667 -0.092 -2.229 -7.195 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.321 0.302 -6.115 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.725 -1.192 -8.713 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.190 -0.717 -7.878 1.00 0.00 H new ATOM 0 HG LEU A 667 -1.111 1.413 -7.996 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -1.581 1.942 -10.371 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -0.799 0.351 -10.215 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -2.551 0.456 -10.511 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -3.109 2.767 -8.571 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.076 1.280 -8.712 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.412 1.762 -7.133 1.00 0.00 H new ATOM 193 N VAL A 668 -2.202 -1.330 -4.453 1.00 0.00 N ATOM 194 CA VAL A 668 -2.967 -2.202 -3.517 1.00 0.00 C ATOM 195 C VAL A 668 -4.264 -1.501 -3.103 1.00 0.00 C ATOM 196 O VAL A 668 -4.462 -0.333 -3.376 1.00 0.00 O ATOM 197 CB VAL A 668 -2.049 -2.404 -2.306 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.621 -2.677 -2.784 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.062 -1.145 -1.434 1.00 0.00 C ATOM 0 H VAL A 668 -1.702 -0.556 -4.015 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.244 -3.154 -3.969 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.406 -3.253 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 668 0.030 -2.820 -1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.609 -3.576 -3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.265 -1.830 -3.370 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.409 -1.291 -0.574 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.709 -0.295 -2.017 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.078 -0.952 -1.089 1.00 0.00 H new ATOM 209 N THR A 669 -5.149 -2.198 -2.445 1.00 0.00 N ATOM 210 CA THR A 669 -6.428 -1.558 -2.020 1.00 0.00 C ATOM 211 C THR A 669 -6.815 -2.029 -0.617 1.00 0.00 C ATOM 212 O THR A 669 -7.122 -3.185 -0.404 1.00 0.00 O ATOM 213 CB THR A 669 -7.464 -2.021 -3.045 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.298 -3.411 -3.288 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.273 -1.246 -4.349 1.00 0.00 C ATOM 0 H THR A 669 -5.044 -3.178 -2.184 1.00 0.00 H new ATOM 0 HA THR A 669 -6.351 -0.471 -1.980 1.00 0.00 H new ATOM 0 HB THR A 669 -8.467 -1.837 -2.659 1.00 0.00 H new ATOM 0 HG1 THR A 669 -8.160 -3.805 -3.536 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.011 -1.576 -5.080 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.400 -0.180 -4.161 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.271 -1.429 -4.738 1.00 0.00 H new ATOM 223 N TYR A 670 -6.807 -1.145 0.343 1.00 0.00 N ATOM 224 CA TYR A 670 -7.180 -1.555 1.725 1.00 0.00 C ATOM 225 C TYR A 670 -8.704 -1.626 1.858 1.00 0.00 C ATOM 226 O TYR A 670 -9.327 -0.778 2.465 1.00 0.00 O ATOM 227 CB TYR A 670 -6.601 -0.468 2.630 1.00 0.00 C ATOM 228 CG TYR A 670 -5.094 -0.553 2.605 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.381 -0.005 1.531 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.409 -1.185 3.649 1.00 0.00 C ATOM 231 CE1 TYR A 670 -2.984 -0.085 1.505 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.011 -1.266 3.621 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.298 -0.715 2.549 1.00 0.00 C ATOM 234 OH TYR A 670 -0.922 -0.795 2.522 1.00 0.00 O ATOM 0 H TYR A 670 -6.560 -0.162 0.231 1.00 0.00 H new ATOM 0 HA TYR A 670 -6.796 -2.541 1.986 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -6.927 0.516 2.292 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -6.968 -0.593 3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -4.909 0.479 0.723 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -4.958 -1.610 4.476 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -2.435 0.340 0.678 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -2.483 -1.754 4.427 1.00 0.00 H new ATOM 0 HH TYR A 670 -0.648 -1.509 1.909 1.00 0.00 H new ATOM 244 N ASN A 671 -9.303 -2.638 1.289 1.00 0.00 N ATOM 245 CA ASN A 671 -10.786 -2.786 1.370 1.00 0.00 C ATOM 246 C ASN A 671 -11.477 -1.426 1.236 1.00 0.00 C ATOM 247 O ASN A 671 -11.715 -0.739 2.210 1.00 0.00 O ATOM 248 CB ASN A 671 -11.053 -3.385 2.751 1.00 0.00 C ATOM 249 CG ASN A 671 -12.064 -4.526 2.620 1.00 0.00 C ATOM 250 OD1 ASN A 671 -11.825 -5.620 3.091 1.00 0.00 O ATOM 251 ND2 ASN A 671 -13.190 -4.315 1.996 1.00 0.00 N ATOM 0 H ASN A 671 -8.826 -3.374 0.768 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.174 -3.414 0.567 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -10.124 -3.755 3.186 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -11.437 -2.619 3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -13.871 -5.069 1.903 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -13.390 -3.396 1.601 1.00 0.00 H new ATOM 258 N GLY A 672 -11.812 -1.037 0.036 1.00 0.00 N ATOM 259 CA GLY A 672 -12.499 0.271 -0.159 1.00 0.00 C ATOM 260 C GLY A 672 -11.465 1.394 -0.255 1.00 0.00 C ATOM 261 O GLY A 672 -11.765 2.488 -0.692 1.00 0.00 O ATOM 0 H GLY A 672 -11.640 -1.568 -0.817 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -13.103 0.243 -1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.179 0.461 0.671 1.00 0.00 H new ATOM 265 N LYS A 673 -10.251 1.140 0.152 1.00 0.00 N ATOM 266 CA LYS A 673 -9.211 2.206 0.082 1.00 0.00 C ATOM 267 C LYS A 673 -8.291 1.979 -1.120 1.00 0.00 C ATOM 268 O LYS A 673 -7.862 0.875 -1.388 1.00 0.00 O ATOM 269 CB LYS A 673 -8.424 2.082 1.387 1.00 0.00 C ATOM 270 CG LYS A 673 -8.751 3.268 2.300 1.00 0.00 C ATOM 271 CD LYS A 673 -8.576 4.577 1.525 1.00 0.00 C ATOM 272 CE LYS A 673 -8.058 5.665 2.468 1.00 0.00 C ATOM 273 NZ LYS A 673 -8.587 6.940 1.906 1.00 0.00 N ATOM 0 H LYS A 673 -9.935 0.246 0.528 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.650 3.197 -0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -8.674 1.146 1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.355 2.056 1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -9.774 3.185 2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -8.097 3.260 3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -7.878 4.433 0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -9.527 4.883 1.088 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -8.410 5.506 3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -6.969 5.671 2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -8.275 7.736 2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -8.229 7.067 0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -9.626 6.907 1.890 1.00 0.00 H new ATOM 287 N THR A 674 -7.980 3.023 -1.839 1.00 0.00 N ATOM 288 CA THR A 674 -7.079 2.876 -3.016 1.00 0.00 C ATOM 289 C THR A 674 -5.661 3.302 -2.635 1.00 0.00 C ATOM 290 O THR A 674 -5.418 4.446 -2.304 1.00 0.00 O ATOM 291 CB THR A 674 -7.654 3.818 -4.076 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.058 3.620 -4.172 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.000 3.527 -5.427 1.00 0.00 C ATOM 0 H THR A 674 -8.311 3.971 -1.662 1.00 0.00 H new ATOM 0 HA THR A 674 -7.024 1.848 -3.375 1.00 0.00 H new ATOM 0 HB THR A 674 -7.452 4.851 -3.793 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.428 4.224 -4.849 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.410 4.198 -6.182 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.924 3.681 -5.351 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.200 2.494 -5.713 1.00 0.00 H new ATOM 301 N TYR A 675 -4.723 2.397 -2.667 1.00 0.00 N ATOM 302 CA TYR A 675 -3.330 2.768 -2.293 1.00 0.00 C ATOM 303 C TYR A 675 -2.338 2.290 -3.351 1.00 0.00 C ATOM 304 O TYR A 675 -2.621 1.399 -4.126 1.00 0.00 O ATOM 305 CB TYR A 675 -3.077 2.066 -0.960 1.00 0.00 C ATOM 306 CG TYR A 675 -3.597 2.930 0.161 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.928 2.809 0.577 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.751 3.854 0.782 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.413 3.611 1.614 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.236 4.658 1.820 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.567 4.537 2.236 1.00 0.00 C ATOM 312 OH TYR A 675 -5.048 5.330 3.259 1.00 0.00 O ATOM 0 H TYR A 675 -4.859 1.422 -2.934 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.203 3.848 -2.218 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.572 1.095 -0.947 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.011 1.882 -0.829 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.581 2.095 0.096 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.724 3.947 0.461 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.440 3.516 1.935 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.583 5.372 2.300 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.333 5.917 3.582 1.00 0.00 H new ATOM 322 N LYS A 676 -1.175 2.878 -3.388 1.00 0.00 N ATOM 323 CA LYS A 676 -0.161 2.460 -4.393 1.00 0.00 C ATOM 324 C LYS A 676 1.235 2.452 -3.757 1.00 0.00 C ATOM 325 O LYS A 676 1.586 3.334 -2.997 1.00 0.00 O ATOM 326 CB LYS A 676 -0.267 3.501 -5.516 1.00 0.00 C ATOM 327 CG LYS A 676 0.650 4.696 -5.234 1.00 0.00 C ATOM 328 CD LYS A 676 0.111 5.929 -5.957 1.00 0.00 C ATOM 329 CE LYS A 676 0.622 5.934 -7.400 1.00 0.00 C ATOM 330 NZ LYS A 676 0.102 7.197 -7.998 1.00 0.00 N ATOM 0 H LYS A 676 -0.883 3.631 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.329 1.452 -4.772 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.004 3.045 -6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -1.299 3.841 -5.607 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.703 4.883 -4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.664 4.478 -5.570 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -0.979 5.924 -5.945 1.00 0.00 H new ATOM 0 HD3 LYS A 676 0.431 6.835 -5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.711 5.903 -7.432 1.00 0.00 H new ATOM 0 HE3 LYS A 676 0.263 5.063 -7.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 0.414 7.267 -8.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -0.937 7.196 -7.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 0.466 8.011 -7.462 1.00 0.00 H new ATOM 344 N CYS A 677 2.028 1.464 -4.060 1.00 0.00 N ATOM 345 CA CYS A 677 3.397 1.398 -3.471 1.00 0.00 C ATOM 346 C CYS A 677 4.394 2.138 -4.366 1.00 0.00 C ATOM 347 O CYS A 677 4.358 2.025 -5.575 1.00 0.00 O ATOM 348 CB CYS A 677 3.731 -0.093 -3.413 1.00 0.00 C ATOM 349 SG CYS A 677 4.833 -0.412 -2.014 1.00 0.00 S ATOM 0 H CYS A 677 1.789 0.698 -4.690 1.00 0.00 H new ATOM 0 HA CYS A 677 3.447 1.865 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.817 -0.677 -3.310 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.206 -0.406 -4.343 1.00 0.00 H new ATOM 0 HG CYS A 677 6.069 -0.286 -2.397 1.00 0.00 H new ATOM 355 N LEU A 678 5.285 2.894 -3.782 1.00 0.00 N ATOM 356 CA LEU A 678 6.282 3.636 -4.605 1.00 0.00 C ATOM 357 C LEU A 678 7.665 2.994 -4.464 1.00 0.00 C ATOM 358 O LEU A 678 8.570 3.275 -5.223 1.00 0.00 O ATOM 359 CB LEU A 678 6.286 5.056 -4.038 1.00 0.00 C ATOM 360 CG LEU A 678 5.579 5.996 -5.016 1.00 0.00 C ATOM 361 CD1 LEU A 678 4.455 6.736 -4.288 1.00 0.00 C ATOM 362 CD2 LEU A 678 6.584 7.009 -5.568 1.00 0.00 C ATOM 0 H LEU A 678 5.365 3.029 -2.774 1.00 0.00 H new ATOM 0 HA LEU A 678 6.034 3.624 -5.666 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.783 5.075 -3.071 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.310 5.390 -3.871 1.00 0.00 H new ATOM 0 HG LEU A 678 5.160 5.417 -5.839 1.00 0.00 H new ATOM 0 HD11 LEU A 678 3.950 7.406 -4.984 1.00 0.00 H new ATOM 0 HD12 LEU A 678 3.739 6.014 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 678 4.874 7.315 -3.465 1.00 0.00 H new ATOM 0 HD21 LEU A 678 6.080 7.679 -6.265 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.004 7.589 -4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.385 6.482 -6.086 1.00 0.00 H new ATOM 374 N GLN A 679 7.832 2.130 -3.501 1.00 0.00 N ATOM 375 CA GLN A 679 9.153 1.467 -3.314 1.00 0.00 C ATOM 376 C GLN A 679 8.948 0.002 -2.900 1.00 0.00 C ATOM 377 O GLN A 679 8.056 -0.298 -2.132 1.00 0.00 O ATOM 378 CB GLN A 679 9.837 2.249 -2.193 1.00 0.00 C ATOM 379 CG GLN A 679 10.127 3.674 -2.666 1.00 0.00 C ATOM 380 CD GLN A 679 10.541 4.535 -1.470 1.00 0.00 C ATOM 381 OE1 GLN A 679 9.822 5.431 -1.073 1.00 0.00 O ATOM 382 NE2 GLN A 679 11.678 4.299 -0.874 1.00 0.00 N ATOM 0 H GLN A 679 7.110 1.854 -2.835 1.00 0.00 H new ATOM 0 HA GLN A 679 9.749 1.464 -4.227 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.199 2.271 -1.309 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.765 1.755 -1.904 1.00 0.00 H new ATOM 0 HG2 GLN A 679 10.920 3.666 -3.414 1.00 0.00 H new ATOM 0 HG3 GLN A 679 9.243 4.097 -3.143 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.282 3.547 -1.207 1.00 0.00 H new ATOM 0 HE22 GLN A 679 11.963 4.866 -0.076 1.00 0.00 H new ATOM 391 N PRO A 680 9.781 -0.869 -3.420 1.00 0.00 N ATOM 392 CA PRO A 680 9.678 -2.310 -3.089 1.00 0.00 C ATOM 393 C PRO A 680 9.847 -2.533 -1.583 1.00 0.00 C ATOM 394 O PRO A 680 10.927 -2.396 -1.044 1.00 0.00 O ATOM 395 CB PRO A 680 10.846 -2.920 -3.871 1.00 0.00 C ATOM 396 CG PRO A 680 11.577 -1.794 -4.627 1.00 0.00 C ATOM 397 CD PRO A 680 10.857 -0.467 -4.354 1.00 0.00 C ATOM 0 HA PRO A 680 8.713 -2.749 -3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.532 -3.426 -3.192 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.480 -3.670 -4.572 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.616 -1.734 -4.302 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.589 -2.004 -5.697 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.524 0.272 -3.910 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.457 -0.027 -5.268 1.00 0.00 H new ATOM 405 N HIS A 681 8.789 -2.881 -0.906 1.00 0.00 N ATOM 406 CA HIS A 681 8.886 -3.119 0.564 1.00 0.00 C ATOM 407 C HIS A 681 7.906 -4.220 0.981 1.00 0.00 C ATOM 408 O HIS A 681 7.289 -4.859 0.152 1.00 0.00 O ATOM 409 CB HIS A 681 8.511 -1.785 1.208 1.00 0.00 C ATOM 410 CG HIS A 681 9.550 -0.754 0.861 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.909 -1.011 0.966 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.447 0.536 0.403 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.562 0.101 0.580 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.719 1.074 0.227 1.00 0.00 N ATOM 0 H HIS A 681 7.860 -3.011 -1.306 1.00 0.00 H new ATOM 0 HA HIS A 681 9.880 -3.447 0.869 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.531 -1.462 0.857 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.441 -1.898 2.290 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.336 -1.883 1.279 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.520 1.055 0.209 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.638 0.195 0.558 1.00 0.00 H new ATOM 422 N THR A 682 7.759 -4.451 2.256 1.00 0.00 N ATOM 423 CA THR A 682 6.820 -5.517 2.712 1.00 0.00 C ATOM 424 C THR A 682 5.688 -4.918 3.551 1.00 0.00 C ATOM 425 O THR A 682 5.918 -4.184 4.491 1.00 0.00 O ATOM 426 CB THR A 682 7.674 -6.460 3.563 1.00 0.00 C ATOM 427 OG1 THR A 682 8.687 -7.038 2.752 1.00 0.00 O ATOM 428 CG2 THR A 682 6.792 -7.565 4.145 1.00 0.00 C ATOM 0 H THR A 682 8.246 -3.951 3.000 1.00 0.00 H new ATOM 0 HA THR A 682 6.350 -6.031 1.874 1.00 0.00 H new ATOM 0 HB THR A 682 8.134 -5.900 4.377 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.236 -7.641 3.295 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.401 -8.236 4.751 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.014 -7.121 4.766 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.331 -8.128 3.333 1.00 0.00 H new ATOM 436 N SER A 683 4.466 -5.235 3.220 1.00 0.00 N ATOM 437 CA SER A 683 3.316 -4.693 4.000 1.00 0.00 C ATOM 438 C SER A 683 3.020 -5.608 5.190 1.00 0.00 C ATOM 439 O SER A 683 3.111 -6.816 5.094 1.00 0.00 O ATOM 440 CB SER A 683 2.141 -4.688 3.023 1.00 0.00 C ATOM 441 OG SER A 683 2.345 -3.674 2.050 1.00 0.00 O ATOM 0 H SER A 683 4.214 -5.846 2.443 1.00 0.00 H new ATOM 0 HA SER A 683 3.515 -3.698 4.399 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.052 -5.660 2.539 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.208 -4.512 3.559 1.00 0.00 H new ATOM 0 HG SER A 683 1.873 -3.913 1.225 1.00 0.00 H new ATOM 447 N LEU A 684 2.668 -5.043 6.314 1.00 0.00 N ATOM 448 CA LEU A 684 2.372 -5.887 7.508 1.00 0.00 C ATOM 449 C LEU A 684 1.314 -5.220 8.394 1.00 0.00 C ATOM 450 O LEU A 684 0.811 -4.157 8.085 1.00 0.00 O ATOM 451 CB LEU A 684 3.711 -6.015 8.246 1.00 0.00 C ATOM 452 CG LEU A 684 3.957 -4.781 9.120 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.366 -4.846 9.712 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.823 -3.516 8.270 1.00 0.00 C ATOM 0 H LEU A 684 2.573 -4.038 6.457 1.00 0.00 H new ATOM 0 HA LEU A 684 1.968 -6.861 7.233 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.709 -6.912 8.865 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.522 -6.126 7.526 1.00 0.00 H new ATOM 0 HG LEU A 684 3.223 -4.758 9.926 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.540 -3.968 10.334 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.464 -5.746 10.319 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.099 -4.871 8.905 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.998 -2.639 8.893 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.556 -3.540 7.463 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.820 -3.466 7.847 1.00 0.00 H new ATOM 466 N ALA A 685 0.975 -5.839 9.494 1.00 0.00 N ATOM 467 CA ALA A 685 -0.048 -5.247 10.402 1.00 0.00 C ATOM 468 C ALA A 685 0.460 -3.920 10.971 1.00 0.00 C ATOM 469 O ALA A 685 0.770 -3.811 12.139 1.00 0.00 O ATOM 470 CB ALA A 685 -0.228 -6.275 11.519 1.00 0.00 C ATOM 0 H ALA A 685 1.364 -6.730 9.802 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.986 -5.036 9.888 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.969 -5.912 12.232 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.567 -7.219 11.093 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.723 -6.428 12.030 1.00 0.00 H new ATOM 476 N GLY A 686 0.545 -2.913 10.148 1.00 0.00 N ATOM 477 CA GLY A 686 1.033 -1.592 10.632 1.00 0.00 C ATOM 478 C GLY A 686 0.968 -0.584 9.485 1.00 0.00 C ATOM 479 O GLY A 686 0.649 0.573 9.678 1.00 0.00 O ATOM 0 H GLY A 686 0.297 -2.948 9.159 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.424 -1.250 11.468 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.056 -1.680 10.998 1.00 0.00 H new ATOM 483 N TRP A 687 1.263 -1.015 8.290 1.00 0.00 N ATOM 484 CA TRP A 687 1.214 -0.082 7.128 1.00 0.00 C ATOM 485 C TRP A 687 -0.200 -0.043 6.543 1.00 0.00 C ATOM 486 O TRP A 687 -0.385 0.115 5.353 1.00 0.00 O ATOM 487 CB TRP A 687 2.198 -0.664 6.112 1.00 0.00 C ATOM 488 CG TRP A 687 3.599 -0.405 6.566 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.940 0.216 7.718 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.849 -0.748 5.901 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.319 0.274 7.804 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.925 -0.307 6.708 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.151 -1.394 4.689 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.252 -0.499 6.325 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.487 -1.589 4.300 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.535 -1.143 5.117 1.00 0.00 C ATOM 0 H TRP A 687 1.536 -1.972 8.067 1.00 0.00 H new ATOM 0 HA TRP A 687 1.472 0.940 7.406 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.033 -1.736 6.003 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.033 -0.215 5.133 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.248 0.603 8.451 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.827 0.695 8.582 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.351 -1.743 4.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.056 -0.152 6.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.708 -2.085 3.366 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.560 -1.297 4.814 1.00 0.00 H new ATOM 507 N GLU A 688 -1.199 -0.191 7.370 1.00 0.00 N ATOM 508 CA GLU A 688 -2.601 -0.164 6.854 1.00 0.00 C ATOM 509 C GLU A 688 -3.133 1.274 6.811 1.00 0.00 C ATOM 510 O GLU A 688 -3.695 1.684 5.816 1.00 0.00 O ATOM 511 CB GLU A 688 -3.441 -1.031 7.810 1.00 0.00 C ATOM 512 CG GLU A 688 -2.559 -2.081 8.498 1.00 0.00 C ATOM 513 CD GLU A 688 -3.437 -3.197 9.066 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.571 -2.912 9.415 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.960 -4.317 9.142 1.00 0.00 O ATOM 0 H GLU A 688 -1.108 -0.329 8.377 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.651 -0.551 5.836 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.917 -0.399 8.560 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.239 -1.525 7.256 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.845 -2.494 7.786 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.981 -1.617 9.297 1.00 0.00 H new ATOM 522 N PRO A 689 -2.940 2.009 7.884 1.00 0.00 N ATOM 523 CA PRO A 689 -3.412 3.411 7.929 1.00 0.00 C ATOM 524 C PRO A 689 -2.569 4.277 6.988 1.00 0.00 C ATOM 525 O PRO A 689 -2.822 5.452 6.816 1.00 0.00 O ATOM 526 CB PRO A 689 -3.166 3.803 9.389 1.00 0.00 C ATOM 527 CG PRO A 689 -2.543 2.599 10.123 1.00 0.00 C ATOM 528 CD PRO A 689 -2.256 1.498 9.095 1.00 0.00 C ATOM 0 HA PRO A 689 -4.449 3.538 7.618 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.500 4.664 9.442 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.102 4.094 9.866 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.623 2.897 10.626 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.222 2.231 10.892 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.187 1.363 8.932 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.654 0.534 9.410 1.00 0.00 H new ATOM 536 N SER A 690 -1.559 3.703 6.388 1.00 0.00 N ATOM 537 CA SER A 690 -0.688 4.485 5.468 1.00 0.00 C ATOM 538 C SER A 690 -0.036 5.642 6.223 1.00 0.00 C ATOM 539 O SER A 690 -0.037 6.770 5.770 1.00 0.00 O ATOM 540 CB SER A 690 -1.614 5.010 4.376 1.00 0.00 C ATOM 541 OG SER A 690 -2.128 6.279 4.762 1.00 0.00 O ATOM 0 H SER A 690 -1.301 2.722 6.498 1.00 0.00 H new ATOM 0 HA SER A 690 0.117 3.879 5.052 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.072 5.096 3.434 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.432 4.309 4.210 1.00 0.00 H new ATOM 0 HG SER A 690 -2.691 6.176 5.558 1.00 0.00 H new ATOM 547 N ASN A 691 0.523 5.375 7.371 1.00 0.00 N ATOM 548 CA ASN A 691 1.176 6.467 8.150 1.00 0.00 C ATOM 549 C ASN A 691 2.563 6.761 7.575 1.00 0.00 C ATOM 550 O ASN A 691 3.287 7.601 8.069 1.00 0.00 O ATOM 551 CB ASN A 691 1.286 5.930 9.578 1.00 0.00 C ATOM 552 CG ASN A 691 2.010 4.582 9.564 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.224 4.532 9.581 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.311 3.482 9.537 1.00 0.00 N ATOM 0 H ASN A 691 0.556 4.452 7.803 1.00 0.00 H new ATOM 0 HA ASN A 691 0.611 7.398 8.113 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.828 6.639 10.203 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.293 5.816 10.012 1.00 0.00 H new ATOM 0 HD21 ASN A 691 1.783 2.578 9.530 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.292 3.525 9.523 1.00 0.00 H new ATOM 561 N VAL A 692 2.934 6.075 6.529 1.00 0.00 N ATOM 562 CA VAL A 692 4.269 6.311 5.911 1.00 0.00 C ATOM 563 C VAL A 692 4.098 6.676 4.432 1.00 0.00 C ATOM 564 O VAL A 692 4.414 5.889 3.563 1.00 0.00 O ATOM 565 CB VAL A 692 5.007 4.983 6.058 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.287 4.715 7.536 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.138 3.855 5.498 1.00 0.00 C ATOM 0 H VAL A 692 2.368 5.359 6.074 1.00 0.00 H new ATOM 0 HA VAL A 692 4.812 7.130 6.381 1.00 0.00 H new ATOM 0 HB VAL A 692 5.948 5.029 5.510 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.814 3.767 7.640 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.902 5.518 7.941 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.345 4.669 8.082 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.663 2.905 5.602 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.198 3.812 6.049 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.933 4.043 4.444 1.00 0.00 H new ATOM 577 N PRO A 693 3.597 7.864 4.192 1.00 0.00 N ATOM 578 CA PRO A 693 3.374 8.334 2.804 1.00 0.00 C ATOM 579 C PRO A 693 4.680 8.311 2.004 1.00 0.00 C ATOM 580 O PRO A 693 4.677 8.413 0.793 1.00 0.00 O ATOM 581 CB PRO A 693 2.873 9.767 3.011 1.00 0.00 C ATOM 582 CG PRO A 693 2.822 10.060 4.523 1.00 0.00 C ATOM 583 CD PRO A 693 3.232 8.794 5.286 1.00 0.00 C ATOM 0 HA PRO A 693 2.678 7.713 2.239 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.535 10.474 2.511 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.884 9.889 2.569 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.492 10.883 4.771 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.818 10.368 4.814 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.070 8.979 5.958 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.416 8.405 5.894 1.00 0.00 H new ATOM 591 N ALA A 694 5.795 8.174 2.667 1.00 0.00 N ATOM 592 CA ALA A 694 7.093 8.141 1.934 1.00 0.00 C ATOM 593 C ALA A 694 7.055 7.058 0.852 1.00 0.00 C ATOM 594 O ALA A 694 7.640 7.200 -0.204 1.00 0.00 O ATOM 595 CB ALA A 694 8.143 7.805 2.995 1.00 0.00 C ATOM 0 H ALA A 694 5.864 8.084 3.681 1.00 0.00 H new ATOM 0 HA ALA A 694 7.311 9.085 1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.128 7.763 2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.138 8.574 3.768 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.911 6.839 3.443 1.00 0.00 H new ATOM 601 N LEU A 695 6.373 5.974 1.107 1.00 0.00 N ATOM 602 CA LEU A 695 6.300 4.883 0.093 1.00 0.00 C ATOM 603 C LEU A 695 4.840 4.463 -0.143 1.00 0.00 C ATOM 604 O LEU A 695 4.541 3.695 -1.035 1.00 0.00 O ATOM 605 CB LEU A 695 7.169 3.748 0.679 1.00 0.00 C ATOM 606 CG LEU A 695 6.332 2.633 1.339 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.295 3.219 2.301 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.626 1.807 0.261 1.00 0.00 C ATOM 0 H LEU A 695 5.864 5.797 1.973 1.00 0.00 H new ATOM 0 HA LEU A 695 6.667 5.182 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.778 3.317 -0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.855 4.166 1.416 1.00 0.00 H new ATOM 0 HG LEU A 695 7.006 1.993 1.909 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.719 2.411 2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.802 3.783 3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.624 3.881 1.754 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.036 1.021 0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 695 4.969 2.454 -0.321 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.369 1.357 -0.398 1.00 0.00 H new ATOM 620 N TRP A 696 3.929 4.974 0.641 1.00 0.00 N ATOM 621 CA TRP A 696 2.493 4.610 0.458 1.00 0.00 C ATOM 622 C TRP A 696 1.699 5.815 -0.054 1.00 0.00 C ATOM 623 O TRP A 696 1.255 6.648 0.712 1.00 0.00 O ATOM 624 CB TRP A 696 2.003 4.203 1.849 1.00 0.00 C ATOM 625 CG TRP A 696 2.079 2.716 1.997 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.594 2.068 3.067 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.642 1.684 1.065 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.502 0.706 2.854 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.922 0.418 1.634 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.037 1.721 -0.203 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.611 -0.767 0.968 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.723 0.529 -0.877 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.010 -0.713 -0.292 1.00 0.00 C ATOM 0 H TRP A 696 4.117 5.628 1.401 1.00 0.00 H new ATOM 0 HA TRP A 696 2.364 3.810 -0.271 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.611 4.686 2.614 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.977 4.541 1.997 1.00 0.00 H new ATOM 0 HD1 TRP A 696 3.010 2.539 3.945 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.823 -0.000 3.516 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.812 2.672 -0.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.833 -1.721 1.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.258 0.569 -1.851 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.767 -1.626 -0.815 1.00 0.00 H new ATOM 644 N GLN A 697 1.514 5.913 -1.341 1.00 0.00 N ATOM 645 CA GLN A 697 0.743 7.062 -1.899 1.00 0.00 C ATOM 646 C GLN A 697 -0.675 6.613 -2.255 1.00 0.00 C ATOM 647 O GLN A 697 -0.882 5.839 -3.168 1.00 0.00 O ATOM 648 CB GLN A 697 1.507 7.478 -3.157 1.00 0.00 C ATOM 649 CG GLN A 697 0.880 8.747 -3.738 1.00 0.00 C ATOM 650 CD GLN A 697 1.921 9.867 -3.760 1.00 0.00 C ATOM 651 OE1 GLN A 697 1.960 10.658 -4.680 1.00 0.00 O ATOM 652 NE2 GLN A 697 2.773 9.968 -2.777 1.00 0.00 N ATOM 0 H GLN A 697 1.863 5.248 -2.031 1.00 0.00 H new ATOM 0 HA GLN A 697 0.650 7.885 -1.191 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.555 7.655 -2.917 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.480 6.676 -3.894 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.515 8.556 -4.747 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.020 9.047 -3.139 1.00 0.00 H new ATOM 0 HE21 GLN A 697 2.741 9.304 -2.004 1.00 0.00 H new ATOM 0 HE22 GLN A 697 3.471 10.711 -2.782 1.00 0.00 H new ATOM 661 N LEU A 698 -1.658 7.086 -1.538 1.00 0.00 N ATOM 662 CA LEU A 698 -3.056 6.669 -1.840 1.00 0.00 C ATOM 663 C LEU A 698 -3.680 7.590 -2.893 1.00 0.00 C ATOM 664 O LEU A 698 -3.033 8.468 -3.428 1.00 0.00 O ATOM 665 CB LEU A 698 -3.801 6.777 -0.505 1.00 0.00 C ATOM 666 CG LEU A 698 -4.205 8.232 -0.248 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.700 8.403 -0.528 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.915 8.593 1.210 1.00 0.00 C ATOM 0 H LEU A 698 -1.554 7.739 -0.761 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.104 5.660 -2.250 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.687 6.142 -0.521 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.166 6.418 0.305 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.634 8.889 -0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.988 9.438 -0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.907 8.147 -1.567 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.271 7.746 0.129 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.203 9.628 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.485 7.937 1.868 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.850 8.471 1.410 1.00 0.00 H new ATOM 680 N GLN A 699 -4.934 7.391 -3.191 1.00 0.00 N ATOM 681 CA GLN A 699 -5.606 8.249 -4.207 1.00 0.00 C ATOM 682 C GLN A 699 -7.127 8.165 -4.050 1.00 0.00 C ATOM 683 CB GLN A 699 -5.172 7.679 -5.558 1.00 0.00 C ATOM 684 CG GLN A 699 -5.270 6.153 -5.526 1.00 0.00 C ATOM 685 CD GLN A 699 -5.172 5.605 -6.950 1.00 0.00 C ATOM 686 OE1 GLN A 699 -6.087 5.752 -7.736 1.00 0.00 O ATOM 687 NE2 GLN A 699 -4.091 4.972 -7.319 1.00 0.00 N ATOM 0 H GLN A 699 -5.523 6.670 -2.774 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.335 9.300 -4.103 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.803 8.078 -6.352 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.149 7.983 -5.781 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -4.471 5.740 -4.910 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.213 5.848 -5.072 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -3.322 4.848 -6.660 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -4.015 4.601 -8.266 1.00 0.00 H new TER 696 GLN A 699