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 675 TYR OH : rot 100:sc= -0.742 USER MOD Set 1.2: A 690 SER OG : rot -49:sc= -0.0517! USER MOD Single : A 657 GLN : amide:sc= -0.21 K(o=-0.21,f=-1.3!) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 660 THR OG1 : rot -120:sc= -0.358 USER MOD Single : A 662 TYR OH : rot 110:sc= 0.0853 USER MOD Single : A 663 THR OG1 : rot 180:sc= -0.0785 USER MOD Single : A 666 GLN : amide:sc= -2.34! C(o=-2.3!,f=-7.5!) USER MOD Single : A 669 THR OG1 : rot -77:sc= -1.43! USER MOD Single : A 670 TYR OH : rot -74:sc= 1.12 USER MOD Single : A 671 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 673 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.276) 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 51:sc= 1.87 USER MOD Single : A 679 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 HIS : no HD1:sc= -5.08! C(o=-5.1!,f=-7.7!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -87:sc= 1.82 USER MOD Single : A 691 ASN : amide:sc= -2.76! C(o=-2.8!,f=-6.2!) USER MOD Single : A 697 GLN : amide:sc=-0.00463 X(o=-0.0046,f=0) USER MOD Single : A 699 GLN : amide:sc= -0.455 X(o=-0.46,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -6.091 -5.480 -3.940 1.00 0.00 N ATOM 2 CA ALA A 655 -6.364 -6.158 -2.642 1.00 0.00 C ATOM 3 C ALA A 655 -5.109 -6.150 -1.767 1.00 0.00 C ATOM 4 O ALA A 655 -4.300 -7.055 -1.819 1.00 0.00 O ATOM 5 CB ALA A 655 -6.747 -7.590 -3.016 1.00 0.00 C ATOM 0 HA ALA A 655 -7.150 -5.661 -2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -6.964 -8.157 -2.111 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -7.630 -7.575 -3.655 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -5.921 -8.060 -3.549 1.00 0.00 H new ATOM 10 N TRP A 656 -4.941 -5.136 -0.962 1.00 0.00 N ATOM 11 CA TRP A 656 -3.736 -5.077 -0.084 1.00 0.00 C ATOM 12 C TRP A 656 -3.760 -6.225 0.930 1.00 0.00 C ATOM 13 O TRP A 656 -4.642 -6.312 1.761 1.00 0.00 O ATOM 14 CB TRP A 656 -3.835 -3.730 0.633 1.00 0.00 C ATOM 15 CG TRP A 656 -2.666 -3.570 1.553 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.429 -3.177 1.173 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.602 -3.793 2.991 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.609 -3.145 2.286 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.286 -3.516 3.430 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.546 -4.204 3.949 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -0.920 -3.641 4.771 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.182 -4.331 5.300 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.871 -4.051 5.709 1.00 0.00 C ATOM 0 H TRP A 656 -5.583 -4.348 -0.874 1.00 0.00 H new ATOM 0 HA TRP A 656 -2.809 -5.173 -0.650 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.853 -2.919 -0.095 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.766 -3.673 1.197 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.130 -2.929 0.165 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.376 -2.880 2.264 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.558 -4.424 3.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 0.091 -3.422 5.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -3.916 -4.646 6.027 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.596 -4.152 6.749 1.00 0.00 H new ATOM 34 N GLN A 657 -2.796 -7.103 0.871 1.00 0.00 N ATOM 35 CA GLN A 657 -2.764 -8.241 1.836 1.00 0.00 C ATOM 36 C GLN A 657 -1.707 -7.986 2.915 1.00 0.00 C ATOM 37 O GLN A 657 -0.544 -7.785 2.622 1.00 0.00 O ATOM 38 CB GLN A 657 -2.389 -9.464 0.997 1.00 0.00 C ATOM 39 CG GLN A 657 -3.661 -10.144 0.486 1.00 0.00 C ATOM 40 CD GLN A 657 -3.712 -11.585 0.997 1.00 0.00 C ATOM 41 OE1 GLN A 657 -3.232 -11.877 2.075 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.278 -12.505 0.264 1.00 0.00 N ATOM 0 H GLN A 657 -2.030 -7.082 0.198 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.717 -8.376 2.348 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.762 -9.164 0.157 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.806 -10.164 1.596 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.540 -9.596 0.825 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.679 -10.133 -0.604 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -4.681 -12.260 -0.641 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -4.317 -13.469 0.596 1.00 0.00 H new ATOM 51 N VAL A 658 -2.099 -7.992 4.160 1.00 0.00 N ATOM 52 CA VAL A 658 -1.113 -7.749 5.254 1.00 0.00 C ATOM 53 C VAL A 658 0.015 -8.782 5.188 1.00 0.00 C ATOM 54 O VAL A 658 -0.193 -9.920 4.818 1.00 0.00 O ATOM 55 CB VAL A 658 -1.908 -7.908 6.549 1.00 0.00 C ATOM 56 CG1 VAL A 658 -0.996 -7.632 7.747 1.00 0.00 C ATOM 57 CG2 VAL A 658 -3.073 -6.915 6.559 1.00 0.00 C ATOM 0 H VAL A 658 -3.058 -8.154 4.468 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.649 -6.765 5.179 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.295 -8.925 6.613 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -1.564 -7.746 8.670 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -0.166 -8.338 7.742 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -0.608 -6.615 7.682 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -3.640 -7.029 7.483 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.685 -5.898 6.494 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -3.725 -7.110 5.707 1.00 0.00 H new ATOM 67 N ASN A 659 1.210 -8.394 5.543 1.00 0.00 N ATOM 68 CA ASN A 659 2.351 -9.353 5.498 1.00 0.00 C ATOM 69 C ASN A 659 2.569 -9.845 4.065 1.00 0.00 C ATOM 70 O ASN A 659 2.668 -11.030 3.813 1.00 0.00 O ATOM 71 CB ASN A 659 1.932 -10.509 6.408 1.00 0.00 C ATOM 72 CG ASN A 659 3.176 -11.149 7.027 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.914 -10.501 7.743 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.443 -12.402 6.781 1.00 0.00 N ATOM 0 H ASN A 659 1.446 -7.454 5.862 1.00 0.00 H new ATOM 0 HA ASN A 659 3.288 -8.900 5.823 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.268 -10.146 7.193 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.374 -11.251 5.837 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.270 -12.837 7.189 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.824 -12.947 6.180 1.00 0.00 H new ATOM 81 N THR A 660 2.643 -8.943 3.126 1.00 0.00 N ATOM 82 CA THR A 660 2.854 -9.355 1.708 1.00 0.00 C ATOM 83 C THR A 660 3.913 -8.467 1.051 1.00 0.00 C ATOM 84 O THR A 660 3.867 -7.255 1.146 1.00 0.00 O ATOM 85 CB THR A 660 1.495 -9.160 1.033 1.00 0.00 C ATOM 86 OG1 THR A 660 0.566 -10.095 1.563 1.00 0.00 O ATOM 87 CG2 THR A 660 1.637 -9.376 -0.473 1.00 0.00 C ATOM 0 H THR A 660 2.567 -7.937 3.278 1.00 0.00 H new ATOM 0 HA THR A 660 3.207 -10.383 1.624 1.00 0.00 H new ATOM 0 HB THR A 660 1.137 -8.147 1.220 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.228 -10.666 0.841 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.669 -9.237 -0.953 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.349 -8.657 -0.878 1.00 0.00 H new ATOM 0 HG23 THR A 660 1.994 -10.388 -0.663 1.00 0.00 H new ATOM 95 N ALA A 661 4.867 -9.056 0.383 1.00 0.00 N ATOM 96 CA ALA A 661 5.926 -8.242 -0.280 1.00 0.00 C ATOM 97 C ALA A 661 5.336 -7.465 -1.460 1.00 0.00 C ATOM 98 O ALA A 661 4.499 -7.962 -2.187 1.00 0.00 O ATOM 99 CB ALA A 661 6.961 -9.255 -0.769 1.00 0.00 C ATOM 0 H ALA A 661 4.959 -10.065 0.268 1.00 0.00 H new ATOM 0 HA ALA A 661 6.364 -7.508 0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.775 -8.731 -1.270 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.356 -9.811 0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.491 -9.947 -1.468 1.00 0.00 H new ATOM 105 N TYR A 662 5.770 -6.251 -1.655 1.00 0.00 N ATOM 106 CA TYR A 662 5.239 -5.441 -2.788 1.00 0.00 C ATOM 107 C TYR A 662 6.385 -4.708 -3.490 1.00 0.00 C ATOM 108 O TYR A 662 7.451 -4.528 -2.937 1.00 0.00 O ATOM 109 CB TYR A 662 4.279 -4.440 -2.143 1.00 0.00 C ATOM 110 CG TYR A 662 2.905 -5.059 -2.028 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.229 -5.479 -3.180 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.308 -5.210 -0.771 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.954 -6.050 -3.074 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.034 -5.782 -0.666 1.00 0.00 C ATOM 115 CZ TYR A 662 0.357 -6.201 -1.816 1.00 0.00 C ATOM 116 OH TYR A 662 -0.898 -6.764 -1.711 1.00 0.00 O ATOM 0 H TYR A 662 6.470 -5.784 -1.079 1.00 0.00 H new ATOM 0 HA TYR A 662 4.743 -6.054 -3.540 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.644 -4.154 -1.157 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.230 -3.530 -2.741 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.690 -5.363 -4.150 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.830 -4.886 0.117 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.432 -6.374 -3.962 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.574 -5.900 0.304 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.826 -7.649 -1.297 1.00 0.00 H new ATOM 126 N THR A 663 6.174 -4.282 -4.706 1.00 0.00 N ATOM 127 CA THR A 663 7.253 -3.559 -5.439 1.00 0.00 C ATOM 128 C THR A 663 6.882 -2.083 -5.598 1.00 0.00 C ATOM 129 O THR A 663 5.857 -1.637 -5.120 1.00 0.00 O ATOM 130 CB THR A 663 7.333 -4.243 -6.806 1.00 0.00 C ATOM 131 OG1 THR A 663 6.025 -4.602 -7.231 1.00 0.00 O ATOM 132 CG2 THR A 663 8.202 -5.497 -6.702 1.00 0.00 C ATOM 0 H THR A 663 5.303 -4.403 -5.223 1.00 0.00 H new ATOM 0 HA THR A 663 8.206 -3.593 -4.912 1.00 0.00 H new ATOM 0 HB THR A 663 7.775 -3.559 -7.530 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.074 -5.039 -8.107 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.258 -5.983 -7.676 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.205 -5.219 -6.377 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.764 -6.184 -5.978 1.00 0.00 H new ATOM 140 N ALA A 664 7.705 -1.320 -6.263 1.00 0.00 N ATOM 141 CA ALA A 664 7.393 0.127 -6.446 1.00 0.00 C ATOM 142 C ALA A 664 6.370 0.310 -7.571 1.00 0.00 C ATOM 143 O ALA A 664 6.202 -0.546 -8.416 1.00 0.00 O ATOM 144 CB ALA A 664 8.723 0.779 -6.821 1.00 0.00 C ATOM 0 H ALA A 664 8.578 -1.634 -6.687 1.00 0.00 H new ATOM 0 HA ALA A 664 6.962 0.571 -5.549 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.574 1.848 -6.972 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.444 0.623 -6.018 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.101 0.332 -7.740 1.00 0.00 H new ATOM 150 N GLY A 665 5.687 1.421 -7.587 1.00 0.00 N ATOM 151 CA GLY A 665 4.676 1.659 -8.654 1.00 0.00 C ATOM 152 C GLY A 665 3.590 0.585 -8.581 1.00 0.00 C ATOM 153 O GLY A 665 2.879 0.341 -9.535 1.00 0.00 O ATOM 0 H GLY A 665 5.786 2.175 -6.907 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.232 2.648 -8.535 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.155 1.640 -9.633 1.00 0.00 H new ATOM 157 N GLN A 666 3.456 -0.062 -7.455 1.00 0.00 N ATOM 158 CA GLN A 666 2.415 -1.121 -7.324 1.00 0.00 C ATOM 159 C GLN A 666 1.054 -0.488 -7.024 1.00 0.00 C ATOM 160 O GLN A 666 0.933 0.713 -6.887 1.00 0.00 O ATOM 161 CB GLN A 666 2.877 -1.984 -6.149 1.00 0.00 C ATOM 162 CG GLN A 666 3.084 -3.424 -6.622 1.00 0.00 C ATOM 163 CD GLN A 666 1.771 -3.972 -7.185 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.312 -3.538 -8.222 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.143 -4.916 -6.540 1.00 0.00 N ATOM 0 H GLN A 666 4.022 0.097 -6.621 1.00 0.00 H new ATOM 0 HA GLN A 666 2.299 -1.704 -8.237 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.805 -1.589 -5.737 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.136 -1.956 -5.350 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.861 -3.459 -7.385 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.423 -4.045 -5.793 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.528 -5.281 -5.669 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.267 -5.289 -6.907 1.00 0.00 H new ATOM 174 N LEU A 667 0.025 -1.286 -6.921 1.00 0.00 N ATOM 175 CA LEU A 667 -1.326 -0.726 -6.632 1.00 0.00 C ATOM 176 C LEU A 667 -2.102 -1.662 -5.700 1.00 0.00 C ATOM 177 O LEU A 667 -2.598 -2.692 -6.111 1.00 0.00 O ATOM 178 CB LEU A 667 -2.018 -0.631 -7.992 1.00 0.00 C ATOM 179 CG LEU A 667 -3.175 0.368 -7.906 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.727 0.634 -9.307 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.283 -0.214 -7.026 1.00 0.00 C ATOM 0 H LEU A 667 0.062 -2.300 -7.024 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.271 0.242 -6.134 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.305 -0.314 -8.753 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.390 -1.611 -8.292 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.817 1.302 -7.474 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -4.551 1.345 -9.245 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.938 1.046 -9.937 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.086 -0.300 -9.740 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -5.108 0.495 -6.963 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.640 -1.148 -7.460 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.892 -0.405 -6.027 1.00 0.00 H new ATOM 193 N VAL A 668 -2.214 -1.308 -4.449 1.00 0.00 N ATOM 194 CA VAL A 668 -2.963 -2.174 -3.492 1.00 0.00 C ATOM 195 C VAL A 668 -4.271 -1.490 -3.086 1.00 0.00 C ATOM 196 O VAL A 668 -4.497 -0.337 -3.393 1.00 0.00 O ATOM 197 CB VAL A 668 -2.035 -2.329 -2.284 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.609 -2.606 -2.766 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.049 -1.040 -1.455 1.00 0.00 C ATOM 0 H VAL A 668 -1.820 -0.457 -4.047 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.228 -3.140 -3.923 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.381 -3.160 -1.669 1.00 0.00 H new ATOM 0 HG11 VAL A 668 0.051 -2.716 -1.906 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.595 -3.524 -3.354 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.266 -1.775 -3.383 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.388 -1.153 -0.596 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.706 -0.208 -2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.063 -0.841 -1.109 1.00 0.00 H new ATOM 209 N THR A 669 -5.135 -2.185 -2.397 1.00 0.00 N ATOM 210 CA THR A 669 -6.420 -1.557 -1.978 1.00 0.00 C ATOM 211 C THR A 669 -6.781 -1.987 -0.555 1.00 0.00 C ATOM 212 O THR A 669 -7.020 -3.147 -0.287 1.00 0.00 O ATOM 213 CB THR A 669 -7.461 -2.068 -2.976 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.218 -3.441 -3.249 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.366 -1.262 -4.273 1.00 0.00 C ATOM 0 H THR A 669 -5.008 -3.155 -2.108 1.00 0.00 H new ATOM 0 HA THR A 669 -6.363 -0.468 -1.975 1.00 0.00 H new ATOM 0 HB THR A 669 -8.459 -1.953 -2.553 1.00 0.00 H new ATOM 0 HG1 THR A 669 -6.461 -3.523 -3.866 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.108 -1.627 -4.983 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.553 -0.209 -4.062 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.369 -1.375 -4.699 1.00 0.00 H new ATOM 223 N TYR A 670 -6.823 -1.057 0.360 1.00 0.00 N ATOM 224 CA TYR A 670 -7.169 -1.410 1.766 1.00 0.00 C ATOM 225 C TYR A 670 -8.690 -1.455 1.936 1.00 0.00 C ATOM 226 O TYR A 670 -9.429 -1.486 0.972 1.00 0.00 O ATOM 227 CB TYR A 670 -6.567 -0.288 2.613 1.00 0.00 C ATOM 228 CG TYR A 670 -5.060 -0.379 2.576 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.354 0.151 1.490 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.372 -0.994 3.628 1.00 0.00 C ATOM 231 CE1 TYR A 670 -2.957 0.067 1.457 1.00 0.00 C ATOM 232 CE2 TYR A 670 -2.975 -1.078 3.595 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.267 -0.547 2.509 1.00 0.00 C ATOM 234 OH TYR A 670 -0.890 -0.630 2.477 1.00 0.00 O ATOM 0 H TYR A 670 -6.633 -0.069 0.195 1.00 0.00 H new ATOM 0 HA TYR A 670 -6.787 -2.389 2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -6.892 0.681 2.235 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -6.921 -0.365 3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -4.886 0.624 0.678 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -4.918 -1.404 4.465 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -2.411 0.476 0.620 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -2.443 -1.552 4.407 1.00 0.00 H new ATOM 0 HH TYR A 670 -0.618 -1.312 1.828 1.00 0.00 H new ATOM 244 N ASN A 671 -9.163 -1.459 3.153 1.00 0.00 N ATOM 245 CA ASN A 671 -10.637 -1.499 3.379 1.00 0.00 C ATOM 246 C ASN A 671 -11.331 -0.459 2.495 1.00 0.00 C ATOM 247 O ASN A 671 -11.489 0.684 2.874 1.00 0.00 O ATOM 248 CB ASN A 671 -10.822 -1.155 4.857 1.00 0.00 C ATOM 249 CG ASN A 671 -11.867 -2.087 5.474 1.00 0.00 C ATOM 250 OD1 ASN A 671 -11.546 -2.910 6.309 1.00 0.00 O ATOM 251 ND2 ASN A 671 -13.114 -1.991 5.099 1.00 0.00 N ATOM 0 H ASN A 671 -8.594 -1.436 3.999 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.068 -2.469 3.131 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -9.874 -1.255 5.385 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -11.138 -0.117 4.962 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -13.818 -2.606 5.507 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -13.384 -1.301 4.398 1.00 0.00 H new ATOM 258 N GLY A 672 -11.740 -0.843 1.316 1.00 0.00 N ATOM 259 CA GLY A 672 -12.415 0.129 0.411 1.00 0.00 C ATOM 260 C GLY A 672 -11.492 1.327 0.178 1.00 0.00 C ATOM 261 O GLY A 672 -11.937 2.429 -0.072 1.00 0.00 O ATOM 0 H GLY A 672 -11.636 -1.786 0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -12.657 -0.348 -0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.356 0.460 0.851 1.00 0.00 H new ATOM 265 N LYS A 673 -10.206 1.118 0.264 1.00 0.00 N ATOM 266 CA LYS A 673 -9.250 2.242 0.053 1.00 0.00 C ATOM 267 C LYS A 673 -8.360 1.962 -1.159 1.00 0.00 C ATOM 268 O LYS A 673 -8.027 0.830 -1.451 1.00 0.00 O ATOM 269 CB LYS A 673 -8.412 2.289 1.329 1.00 0.00 C ATOM 270 CG LYS A 673 -8.838 3.488 2.179 1.00 0.00 C ATOM 271 CD LYS A 673 -8.549 4.782 1.418 1.00 0.00 C ATOM 272 CE LYS A 673 -7.851 5.777 2.349 1.00 0.00 C ATOM 273 NZ LYS A 673 -8.878 6.135 3.367 1.00 0.00 N ATOM 0 H LYS A 673 -9.776 0.217 0.471 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.760 3.186 -0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -8.540 1.366 1.894 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.354 2.365 1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -9.900 3.421 2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -8.301 3.484 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -7.920 4.575 0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -9.478 5.210 1.041 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -6.972 5.332 2.815 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -7.512 6.658 1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -8.600 7.015 3.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -9.797 6.271 2.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -8.955 5.369 4.066 1.00 0.00 H new ATOM 287 N THR A 674 -7.963 2.987 -1.862 1.00 0.00 N ATOM 288 CA THR A 674 -7.087 2.784 -3.051 1.00 0.00 C ATOM 289 C THR A 674 -5.666 3.246 -2.724 1.00 0.00 C ATOM 290 O THR A 674 -5.450 4.368 -2.309 1.00 0.00 O ATOM 291 CB THR A 674 -7.697 3.656 -4.149 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.098 3.423 -4.211 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.059 3.307 -5.494 1.00 0.00 C ATOM 0 H THR A 674 -8.208 3.957 -1.664 1.00 0.00 H new ATOM 0 HA THR A 674 -7.027 1.739 -3.355 1.00 0.00 H new ATOM 0 HB THR A 674 -7.512 4.707 -3.925 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.492 3.982 -4.913 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.495 3.929 -6.276 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.985 3.486 -5.444 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.242 2.257 -5.722 1.00 0.00 H new ATOM 301 N TYR A 675 -4.696 2.392 -2.894 1.00 0.00 N ATOM 302 CA TYR A 675 -3.299 2.793 -2.576 1.00 0.00 C ATOM 303 C TYR A 675 -2.342 2.401 -3.703 1.00 0.00 C ATOM 304 O TYR A 675 -2.620 1.521 -4.494 1.00 0.00 O ATOM 305 CB TYR A 675 -2.958 2.039 -1.292 1.00 0.00 C ATOM 306 CG TYR A 675 -3.400 2.861 -0.106 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.760 2.959 0.209 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.450 3.527 0.675 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.170 3.725 1.306 1.00 0.00 C ATOM 310 CE2 TYR A 675 -2.860 4.292 1.773 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.220 4.392 2.089 1.00 0.00 C ATOM 312 OH TYR A 675 -4.623 5.146 3.172 1.00 0.00 O ATOM 0 H TYR A 675 -4.810 1.438 -3.238 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.204 3.873 -2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.454 1.068 -1.283 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.886 1.850 -1.240 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.493 2.444 -0.394 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.401 3.451 0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.220 3.802 1.549 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.127 4.806 2.377 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.495 4.630 3.995 1.00 0.00 H new ATOM 322 N LYS A 676 -1.213 3.051 -3.776 1.00 0.00 N ATOM 323 CA LYS A 676 -0.222 2.729 -4.842 1.00 0.00 C ATOM 324 C LYS A 676 1.189 2.682 -4.247 1.00 0.00 C ATOM 325 O LYS A 676 1.710 3.678 -3.785 1.00 0.00 O ATOM 326 CB LYS A 676 -0.342 3.874 -5.850 1.00 0.00 C ATOM 327 CG LYS A 676 -0.718 3.311 -7.224 1.00 0.00 C ATOM 328 CD LYS A 676 -1.886 4.113 -7.804 1.00 0.00 C ATOM 329 CE LYS A 676 -1.618 4.412 -9.283 1.00 0.00 C ATOM 330 NZ LYS A 676 -2.805 5.185 -9.750 1.00 0.00 N ATOM 0 H LYS A 676 -0.933 3.796 -3.139 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.407 1.759 -5.304 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -1.098 4.586 -5.518 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.601 4.416 -5.914 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.139 3.360 -7.896 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.994 2.260 -7.135 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -2.814 3.552 -7.698 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.012 5.044 -7.251 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -0.700 4.987 -9.408 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -1.498 3.492 -9.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.690 5.424 -10.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -3.663 4.611 -9.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -2.890 6.060 -9.194 1.00 0.00 H new ATOM 344 N CYS A 677 1.807 1.534 -4.249 1.00 0.00 N ATOM 345 CA CYS A 677 3.182 1.425 -3.678 1.00 0.00 C ATOM 346 C CYS A 677 4.170 2.246 -4.512 1.00 0.00 C ATOM 347 O CYS A 677 4.143 2.218 -5.726 1.00 0.00 O ATOM 348 CB CYS A 677 3.526 -0.062 -3.755 1.00 0.00 C ATOM 349 SG CYS A 677 3.988 -0.661 -2.111 1.00 0.00 S ATOM 0 H CYS A 677 1.421 0.666 -4.621 1.00 0.00 H new ATOM 0 HA CYS A 677 3.235 1.805 -2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.672 -0.625 -4.132 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.346 -0.221 -4.455 1.00 0.00 H new ATOM 0 HG CYS A 677 3.072 -0.323 -1.253 1.00 0.00 H new ATOM 355 N LEU A 678 5.045 2.973 -3.871 1.00 0.00 N ATOM 356 CA LEU A 678 6.034 3.789 -4.631 1.00 0.00 C ATOM 357 C LEU A 678 7.435 3.187 -4.489 1.00 0.00 C ATOM 358 O LEU A 678 8.344 3.529 -5.218 1.00 0.00 O ATOM 359 CB LEU A 678 5.981 5.178 -3.994 1.00 0.00 C ATOM 360 CG LEU A 678 6.953 6.111 -4.718 1.00 0.00 C ATOM 361 CD1 LEU A 678 6.181 7.292 -5.310 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.997 6.631 -3.728 1.00 0.00 C ATOM 0 H LEU A 678 5.117 3.037 -2.856 1.00 0.00 H new ATOM 0 HA LEU A 678 5.808 3.823 -5.697 1.00 0.00 H new ATOM 0 HB2 LEU A 678 4.968 5.577 -4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.240 5.115 -2.937 1.00 0.00 H new ATOM 0 HG LEU A 678 7.452 5.564 -5.518 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.873 7.957 -5.826 1.00 0.00 H new ATOM 0 HD12 LEU A 678 5.437 6.923 -6.016 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.682 7.838 -4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.689 7.296 -4.245 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.499 7.177 -2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.548 5.791 -3.306 1.00 0.00 H new ATOM 374 N GLN A 679 7.615 2.294 -3.554 1.00 0.00 N ATOM 375 CA GLN A 679 8.958 1.673 -3.367 1.00 0.00 C ATOM 376 C GLN A 679 8.812 0.191 -2.989 1.00 0.00 C ATOM 377 O GLN A 679 7.904 -0.170 -2.267 1.00 0.00 O ATOM 378 CB GLN A 679 9.598 2.460 -2.223 1.00 0.00 C ATOM 379 CG GLN A 679 9.917 3.880 -2.694 1.00 0.00 C ATOM 380 CD GLN A 679 11.248 4.334 -2.093 1.00 0.00 C ATOM 381 OE1 GLN A 679 11.274 5.116 -1.162 1.00 0.00 O ATOM 382 NE2 GLN A 679 12.364 3.873 -2.588 1.00 0.00 N ATOM 0 H GLN A 679 6.892 1.968 -2.913 1.00 0.00 H new ATOM 0 HA GLN A 679 9.561 1.708 -4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.923 2.493 -1.368 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.509 1.963 -1.891 1.00 0.00 H new ATOM 0 HG2 GLN A 679 9.969 3.910 -3.782 1.00 0.00 H new ATOM 0 HG3 GLN A 679 9.120 4.561 -2.394 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.343 3.217 -3.369 1.00 0.00 H new ATOM 0 HE22 GLN A 679 13.257 4.169 -2.194 1.00 0.00 H new ATOM 391 N PRO A 680 9.713 -0.622 -3.487 1.00 0.00 N ATOM 392 CA PRO A 680 9.677 -2.075 -3.191 1.00 0.00 C ATOM 393 C PRO A 680 9.850 -2.327 -1.689 1.00 0.00 C ATOM 394 O PRO A 680 10.926 -2.174 -1.145 1.00 0.00 O ATOM 395 CB PRO A 680 10.878 -2.610 -3.978 1.00 0.00 C ATOM 396 CG PRO A 680 11.562 -1.433 -4.700 1.00 0.00 C ATOM 397 CD PRO A 680 10.805 -0.142 -4.366 1.00 0.00 C ATOM 0 HA PRO A 680 8.735 -2.552 -3.464 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.582 -3.101 -3.306 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.553 -3.358 -4.701 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.603 -1.352 -4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.565 -1.601 -5.777 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.443 0.582 -3.860 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.419 0.344 -5.262 1.00 0.00 H new ATOM 405 N HIS A 681 8.800 -2.715 -1.019 1.00 0.00 N ATOM 406 CA HIS A 681 8.904 -2.979 0.445 1.00 0.00 C ATOM 407 C HIS A 681 8.008 -4.160 0.831 1.00 0.00 C ATOM 408 O HIS A 681 7.611 -4.946 -0.005 1.00 0.00 O ATOM 409 CB HIS A 681 8.425 -1.691 1.115 1.00 0.00 C ATOM 410 CG HIS A 681 9.435 -0.603 0.877 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.800 -0.849 0.886 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.298 0.737 0.614 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.423 0.316 0.633 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.555 1.315 0.460 1.00 0.00 N ATOM 0 H HIS A 681 7.874 -2.861 -1.422 1.00 0.00 H new ATOM 0 HA HIS A 681 9.918 -3.239 0.750 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.455 -1.397 0.713 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.291 -1.852 2.185 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.358 1.263 0.538 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.496 0.429 0.577 1.00 0.00 H new ATOM 0 HE2 HIS A 681 10.767 2.292 0.258 1.00 0.00 H new ATOM 422 N THR A 682 7.690 -4.294 2.090 1.00 0.00 N ATOM 423 CA THR A 682 6.823 -5.431 2.516 1.00 0.00 C ATOM 424 C THR A 682 5.706 -4.937 3.440 1.00 0.00 C ATOM 425 O THR A 682 5.954 -4.312 4.451 1.00 0.00 O ATOM 426 CB THR A 682 7.758 -6.380 3.267 1.00 0.00 C ATOM 427 OG1 THR A 682 8.676 -6.960 2.350 1.00 0.00 O ATOM 428 CG2 THR A 682 6.937 -7.484 3.936 1.00 0.00 C ATOM 0 H THR A 682 7.991 -3.670 2.839 1.00 0.00 H new ATOM 0 HA THR A 682 6.338 -5.917 1.669 1.00 0.00 H new ATOM 0 HB THR A 682 8.305 -5.825 4.029 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.277 -7.567 2.829 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.604 -8.160 4.471 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.232 -7.039 4.638 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.389 -8.041 3.176 1.00 0.00 H new ATOM 436 N SER A 683 4.478 -5.216 3.098 1.00 0.00 N ATOM 437 CA SER A 683 3.343 -4.768 3.954 1.00 0.00 C ATOM 438 C SER A 683 3.240 -5.653 5.198 1.00 0.00 C ATOM 439 O SER A 683 3.482 -6.843 5.144 1.00 0.00 O ATOM 440 CB SER A 683 2.101 -4.926 3.079 1.00 0.00 C ATOM 441 OG SER A 683 1.998 -6.277 2.649 1.00 0.00 O ATOM 0 H SER A 683 4.211 -5.736 2.262 1.00 0.00 H new ATOM 0 HA SER A 683 3.467 -3.743 4.303 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.210 -4.641 3.638 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.162 -4.262 2.217 1.00 0.00 H new ATOM 0 HG SER A 683 2.515 -6.398 1.825 1.00 0.00 H new ATOM 447 N LEU A 684 2.883 -5.086 6.317 1.00 0.00 N ATOM 448 CA LEU A 684 2.768 -5.901 7.560 1.00 0.00 C ATOM 449 C LEU A 684 1.641 -5.369 8.453 1.00 0.00 C ATOM 450 O LEU A 684 1.014 -4.371 8.152 1.00 0.00 O ATOM 451 CB LEU A 684 4.134 -5.769 8.249 1.00 0.00 C ATOM 452 CG LEU A 684 4.192 -4.481 9.077 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.600 -4.305 9.648 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.852 -3.281 8.189 1.00 0.00 C ATOM 0 H LEU A 684 2.666 -4.095 6.425 1.00 0.00 H new ATOM 0 HA LEU A 684 2.522 -6.942 7.350 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.309 -6.631 8.893 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.927 -5.764 7.501 1.00 0.00 H new ATOM 0 HG LEU A 684 3.471 -4.545 9.892 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.642 -3.389 10.237 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.844 -5.156 10.283 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.319 -4.244 8.831 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.894 -2.367 8.781 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.571 -3.218 7.372 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.849 -3.403 7.781 1.00 0.00 H new ATOM 466 N ALA A 685 1.378 -6.031 9.546 1.00 0.00 N ATOM 467 CA ALA A 685 0.291 -5.569 10.458 1.00 0.00 C ATOM 468 C ALA A 685 0.634 -4.193 11.037 1.00 0.00 C ATOM 469 O ALA A 685 0.988 -4.067 12.192 1.00 0.00 O ATOM 470 CB ALA A 685 0.237 -6.619 11.569 1.00 0.00 C ATOM 0 H ALA A 685 1.869 -6.873 9.848 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.665 -5.467 9.944 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.541 -6.352 12.285 1.00 0.00 H new ATOM 0 HB2 ALA A 685 0.013 -7.594 11.137 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.200 -6.660 12.078 1.00 0.00 H new ATOM 476 N GLY A 686 0.528 -3.161 10.244 1.00 0.00 N ATOM 477 CA GLY A 686 0.847 -1.796 10.751 1.00 0.00 C ATOM 478 C GLY A 686 0.798 -0.793 9.596 1.00 0.00 C ATOM 479 O GLY A 686 0.500 0.370 9.783 1.00 0.00 O ATOM 0 H GLY A 686 0.235 -3.204 9.268 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.135 -1.509 11.525 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.836 -1.790 11.209 1.00 0.00 H new ATOM 483 N TRP A 687 1.085 -1.234 8.401 1.00 0.00 N ATOM 484 CA TRP A 687 1.054 -0.304 7.233 1.00 0.00 C ATOM 485 C TRP A 687 -0.366 -0.206 6.667 1.00 0.00 C ATOM 486 O TRP A 687 -0.557 -0.018 5.481 1.00 0.00 O ATOM 487 CB TRP A 687 1.990 -0.932 6.202 1.00 0.00 C ATOM 488 CG TRP A 687 3.406 -0.579 6.523 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.817 0.054 7.645 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.603 -0.831 5.732 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.192 0.210 7.593 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.721 -0.320 6.432 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.823 -1.446 4.487 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.014 -0.417 5.914 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.123 -1.545 3.963 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.215 -1.031 4.675 1.00 0.00 C ATOM 0 H TRP A 687 1.340 -2.197 8.182 1.00 0.00 H new ATOM 0 HA TRP A 687 1.360 0.706 7.506 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.867 -2.015 6.198 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.735 -0.579 5.203 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.177 0.384 8.450 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.746 0.660 8.322 1.00 0.00 H new ATOM 0 HE3 TRP A 687 3.988 -1.845 3.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.853 -0.020 6.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.281 -2.020 3.006 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.212 -1.109 4.266 1.00 0.00 H new ATOM 507 N GLU A 688 -1.362 -0.335 7.498 1.00 0.00 N ATOM 508 CA GLU A 688 -2.766 -0.250 6.992 1.00 0.00 C ATOM 509 C GLU A 688 -3.243 1.209 6.982 1.00 0.00 C ATOM 510 O GLU A 688 -3.783 1.664 5.993 1.00 0.00 O ATOM 511 CB GLU A 688 -3.630 -1.107 7.937 1.00 0.00 C ATOM 512 CG GLU A 688 -2.775 -2.183 8.621 1.00 0.00 C ATOM 513 CD GLU A 688 -3.673 -3.322 9.105 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.757 -3.033 9.584 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.263 -4.465 8.987 1.00 0.00 O ATOM 0 H GLU A 688 -1.269 -0.495 8.501 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.839 -0.616 5.968 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.096 -0.471 8.690 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.436 -1.578 7.375 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -2.029 -2.566 7.925 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.234 -1.751 9.463 1.00 0.00 H new ATOM 522 N PRO A 689 -3.026 1.909 8.072 1.00 0.00 N ATOM 523 CA PRO A 689 -3.442 3.329 8.152 1.00 0.00 C ATOM 524 C PRO A 689 -2.546 4.191 7.254 1.00 0.00 C ATOM 525 O PRO A 689 -2.744 5.383 7.127 1.00 0.00 O ATOM 526 CB PRO A 689 -3.211 3.661 9.629 1.00 0.00 C ATOM 527 CG PRO A 689 -2.661 2.407 10.335 1.00 0.00 C ATOM 528 CD PRO A 689 -2.373 1.338 9.273 1.00 0.00 C ATOM 0 HA PRO A 689 -4.466 3.510 7.824 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.508 4.488 9.725 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.143 3.979 10.095 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.752 2.650 10.885 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.383 2.034 11.062 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.304 1.190 9.124 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.794 0.370 9.544 1.00 0.00 H new ATOM 536 N SER A 690 -1.557 3.593 6.641 1.00 0.00 N ATOM 537 CA SER A 690 -0.635 4.366 5.757 1.00 0.00 C ATOM 538 C SER A 690 0.102 5.433 6.569 1.00 0.00 C ATOM 539 O SER A 690 0.045 6.608 6.269 1.00 0.00 O ATOM 540 CB SER A 690 -1.525 5.010 4.695 1.00 0.00 C ATOM 541 OG SER A 690 -1.961 6.285 5.148 1.00 0.00 O ATOM 0 H SER A 690 -1.348 2.597 6.715 1.00 0.00 H new ATOM 0 HA SER A 690 0.125 3.730 5.304 1.00 0.00 H new ATOM 0 HB2 SER A 690 -0.975 5.114 3.759 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.385 4.372 4.491 1.00 0.00 H new ATOM 0 HG SER A 690 -2.309 6.206 6.061 1.00 0.00 H new ATOM 547 N ASN A 691 0.801 5.029 7.594 1.00 0.00 N ATOM 548 CA ASN A 691 1.546 6.022 8.421 1.00 0.00 C ATOM 549 C ASN A 691 2.850 6.405 7.716 1.00 0.00 C ATOM 550 O ASN A 691 3.569 7.281 8.152 1.00 0.00 O ATOM 551 CB ASN A 691 1.850 5.312 9.743 1.00 0.00 C ATOM 552 CG ASN A 691 0.656 4.454 10.166 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.470 4.911 10.160 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.858 3.219 10.535 1.00 0.00 N ATOM 0 H ASN A 691 0.889 4.058 7.894 1.00 0.00 H new ATOM 0 HA ASN A 691 0.973 6.936 8.578 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.736 4.687 9.634 1.00 0.00 H new ATOM 0 HB3 ASN A 691 2.072 6.047 10.517 1.00 0.00 H new ATOM 0 HD21 ASN A 691 0.070 2.636 10.819 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.803 2.836 10.540 1.00 0.00 H new ATOM 561 N VAL A 692 3.159 5.750 6.630 1.00 0.00 N ATOM 562 CA VAL A 692 4.417 6.072 5.898 1.00 0.00 C ATOM 563 C VAL A 692 4.100 6.469 4.450 1.00 0.00 C ATOM 564 O VAL A 692 4.391 5.733 3.529 1.00 0.00 O ATOM 565 CB VAL A 692 5.243 4.784 5.943 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.601 4.463 7.394 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.431 3.624 5.359 1.00 0.00 C ATOM 0 H VAL A 692 2.595 5.006 6.218 1.00 0.00 H new ATOM 0 HA VAL A 692 4.953 6.911 6.342 1.00 0.00 H new ATOM 0 HB VAL A 692 6.152 4.921 5.357 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.189 3.546 7.429 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.182 5.283 7.815 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.687 4.330 7.973 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.025 2.710 5.394 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.520 3.488 5.942 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.170 3.847 4.325 1.00 0.00 H new ATOM 577 N PRO A 693 3.513 7.630 4.294 1.00 0.00 N ATOM 578 CA PRO A 693 3.155 8.127 2.943 1.00 0.00 C ATOM 579 C PRO A 693 4.402 8.237 2.061 1.00 0.00 C ATOM 580 O PRO A 693 4.316 8.272 0.850 1.00 0.00 O ATOM 581 CB PRO A 693 2.562 9.508 3.240 1.00 0.00 C ATOM 582 CG PRO A 693 2.602 9.750 4.762 1.00 0.00 C ATOM 583 CD PRO A 693 3.181 8.503 5.444 1.00 0.00 C ATOM 0 HA PRO A 693 2.471 7.474 2.402 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.128 10.281 2.720 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.536 9.564 2.876 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.213 10.623 4.990 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.600 9.955 5.138 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.062 8.740 6.041 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.459 8.035 6.113 1.00 0.00 H new ATOM 591 N ALA A 694 5.561 8.288 2.659 1.00 0.00 N ATOM 592 CA ALA A 694 6.810 8.393 1.851 1.00 0.00 C ATOM 593 C ALA A 694 6.842 7.293 0.786 1.00 0.00 C ATOM 594 O ALA A 694 7.252 7.513 -0.336 1.00 0.00 O ATOM 595 CB ALA A 694 7.948 8.206 2.854 1.00 0.00 C ATOM 0 H ALA A 694 5.697 8.262 3.670 1.00 0.00 H new ATOM 0 HA ALA A 694 6.885 9.345 1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 694 8.904 8.270 2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 694 7.895 8.985 3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.858 7.229 3.329 1.00 0.00 H new ATOM 601 N LEU A 695 6.411 6.111 1.131 1.00 0.00 N ATOM 602 CA LEU A 695 6.418 4.996 0.138 1.00 0.00 C ATOM 603 C LEU A 695 4.980 4.550 -0.172 1.00 0.00 C ATOM 604 O LEU A 695 4.734 3.810 -1.104 1.00 0.00 O ATOM 605 CB LEU A 695 7.272 3.889 0.798 1.00 0.00 C ATOM 606 CG LEU A 695 6.422 2.736 1.366 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.308 3.274 2.268 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.816 1.922 0.221 1.00 0.00 C ATOM 0 H LEU A 695 6.055 5.868 2.055 1.00 0.00 H new ATOM 0 HA LEU A 695 6.839 5.277 -0.827 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.972 3.490 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.866 4.325 1.601 1.00 0.00 H new ATOM 0 HG LEU A 695 7.069 2.094 1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.721 2.442 2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.747 3.828 3.098 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.661 3.936 1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.217 1.109 0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.184 2.567 -0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.615 1.509 -0.395 1.00 0.00 H new ATOM 620 N TRP A 696 4.028 5.014 0.593 1.00 0.00 N ATOM 621 CA TRP A 696 2.607 4.633 0.337 1.00 0.00 C ATOM 622 C TRP A 696 1.855 5.804 -0.303 1.00 0.00 C ATOM 623 O TRP A 696 1.370 6.686 0.377 1.00 0.00 O ATOM 624 CB TRP A 696 2.023 4.319 1.716 1.00 0.00 C ATOM 625 CG TRP A 696 2.055 2.842 1.954 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.402 2.253 3.124 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.740 1.760 1.029 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.322 0.881 2.973 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.919 0.528 1.701 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.322 1.729 -0.314 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.692 -0.692 1.062 1.00 0.00 C ATOM 632 CZ3 TRP A 696 1.092 0.502 -0.959 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.277 -0.706 -0.272 1.00 0.00 C ATOM 0 H TRP A 696 4.172 5.641 1.385 1.00 0.00 H new ATOM 0 HA TRP A 696 2.525 3.786 -0.344 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.594 4.834 2.489 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.998 4.685 1.779 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.693 2.770 4.026 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.535 0.211 3.712 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.177 2.654 -0.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.836 -1.620 1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.771 0.489 -1.990 1.00 0.00 H new ATOM 0 HH2 TRP A 696 1.099 -1.646 -0.773 1.00 0.00 H new ATOM 644 N GLN A 697 1.749 5.820 -1.604 1.00 0.00 N ATOM 645 CA GLN A 697 1.024 6.935 -2.279 1.00 0.00 C ATOM 646 C GLN A 697 -0.394 6.490 -2.642 1.00 0.00 C ATOM 647 O GLN A 697 -0.602 5.773 -3.601 1.00 0.00 O ATOM 648 CB GLN A 697 1.834 7.232 -3.541 1.00 0.00 C ATOM 649 CG GLN A 697 0.994 8.076 -4.503 1.00 0.00 C ATOM 650 CD GLN A 697 1.908 9.012 -5.296 1.00 0.00 C ATOM 651 OE1 GLN A 697 1.654 10.197 -5.384 1.00 0.00 O ATOM 652 NE2 GLN A 697 2.969 8.527 -5.881 1.00 0.00 N ATOM 0 H GLN A 697 2.132 5.110 -2.228 1.00 0.00 H new ATOM 0 HA GLN A 697 0.931 7.815 -1.643 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.750 7.762 -3.281 1.00 0.00 H new ATOM 0 HB3 GLN A 697 2.131 6.300 -4.023 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.441 7.428 -5.184 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.258 8.656 -3.946 1.00 0.00 H new ATOM 0 HE21 GLN A 697 3.182 7.532 -5.807 1.00 0.00 H new ATOM 0 HE22 GLN A 697 3.585 9.143 -6.412 1.00 0.00 H new ATOM 661 N LEU A 698 -1.371 6.901 -1.881 1.00 0.00 N ATOM 662 CA LEU A 698 -2.770 6.489 -2.187 1.00 0.00 C ATOM 663 C LEU A 698 -3.495 7.579 -2.980 1.00 0.00 C ATOM 664 O LEU A 698 -2.905 8.552 -3.405 1.00 0.00 O ATOM 665 CB LEU A 698 -3.430 6.273 -0.819 1.00 0.00 C ATOM 666 CG LEU A 698 -3.866 7.617 -0.227 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.376 7.783 -0.400 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.520 7.656 1.262 1.00 0.00 C ATOM 0 H LEU A 698 -1.262 7.502 -1.064 1.00 0.00 H new ATOM 0 HA LEU A 698 -2.807 5.589 -2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.293 5.615 -0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.732 5.779 -0.144 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.348 8.425 -0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.688 8.739 0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.626 7.755 -1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.893 6.974 0.116 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -3.830 8.612 1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.039 6.847 1.777 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.444 7.536 1.389 1.00 0.00 H new ATOM 680 N GLN A 699 -4.774 7.417 -3.181 1.00 0.00 N ATOM 681 CA GLN A 699 -5.546 8.437 -3.947 1.00 0.00 C ATOM 682 C GLN A 699 -7.038 8.314 -3.632 1.00 0.00 C ATOM 683 CB GLN A 699 -5.278 8.113 -5.418 1.00 0.00 C ATOM 684 CG GLN A 699 -5.483 6.616 -5.657 1.00 0.00 C ATOM 685 CD GLN A 699 -6.381 6.412 -6.879 1.00 0.00 C ATOM 686 OE1 GLN A 699 -6.101 5.581 -7.721 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.455 7.141 -7.013 1.00 0.00 N ATOM 0 H GLN A 699 -5.319 6.622 -2.848 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.251 9.456 -3.695 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.948 8.689 -6.056 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.260 8.399 -5.685 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -4.521 6.127 -5.813 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -5.936 6.155 -4.779 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -7.690 7.838 -6.306 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -8.060 7.014 -7.824 1.00 0.00 H new TER 696 GLN A 699