USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=11 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 180:sc= -0.149 USER MOD Set 1.2: A 690 SER OG : rot -19:sc= -0.164! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 ASN : amide:sc= -0.0522 X(o=-0.052,f=-0.067) USER MOD Single : A 660 THR OG1 : rot -140:sc=-0.00382 USER MOD Single : A 662 TYR OH : rot 50:sc= -0.456 USER MOD Single : A 663 THR OG1 : rot 180:sc= -0.25 USER MOD Single : A 666 GLN : amide:sc= -0.639 K(o=-0.64,f=-5.2!) USER MOD Single : A 669 THR OG1 : rot -81:sc= -0.733 USER MOD Single : A 670 TYR OH : rot -116:sc= -0.0552! USER MOD Single : A 671 ASN : amide:sc= -0.483 X(o=-0.48,f=-0.4) 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 -124:sc= -1.88 USER MOD Single : A 679 GLN : amide:sc= -2.55! X(o=-2.5!,f=-2.2) USER MOD Single : A 681 HIS : no HD1:sc= -6.14! C(o=-6.1!,f=-8.1!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 153:sc= 1.36 USER MOD Single : A 691 ASN : amide:sc= -0.891 X(o=-0.89,f=-0.61) USER MOD Single : A 697 GLN : amide:sc= -0.565 X(o=-0.56,f=-0.11) USER MOD Single : A 699 GLN : amide:sc= -0.655 K(o=-0.65,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -6.112 -5.246 -4.498 1.00 0.00 N ATOM 2 CA ALA A 655 -6.434 -5.775 -3.141 1.00 0.00 C ATOM 3 C ALA A 655 -5.162 -5.858 -2.291 1.00 0.00 C ATOM 4 O ALA A 655 -4.286 -6.660 -2.544 1.00 0.00 O ATOM 5 CB ALA A 655 -7.009 -7.169 -3.388 1.00 0.00 C ATOM 0 HA ALA A 655 -7.133 -5.136 -2.602 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.272 -7.628 -2.435 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -7.900 -7.090 -4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -6.266 -7.785 -3.894 1.00 0.00 H new ATOM 10 N TRP A 656 -5.053 -5.031 -1.286 1.00 0.00 N ATOM 11 CA TRP A 656 -3.835 -5.060 -0.424 1.00 0.00 C ATOM 12 C TRP A 656 -3.850 -6.292 0.489 1.00 0.00 C ATOM 13 O TRP A 656 -4.837 -6.994 0.589 1.00 0.00 O ATOM 14 CB TRP A 656 -3.911 -3.780 0.409 1.00 0.00 C ATOM 15 CG TRP A 656 -2.750 -3.734 1.349 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.517 -3.274 1.037 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.691 -4.155 2.743 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.704 -3.387 2.152 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.382 -3.924 3.228 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.637 -4.710 3.624 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.024 -4.232 4.541 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.279 -5.022 4.946 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.975 -4.783 5.403 1.00 0.00 C ATOM 0 H TRP A 656 -5.754 -4.337 -1.024 1.00 0.00 H new ATOM 0 HA TRP A 656 -2.919 -5.116 -1.012 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.901 -2.907 -0.243 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.847 -3.750 0.967 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.216 -2.883 0.076 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.277 -3.107 2.176 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.644 -4.897 3.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.019 -4.046 4.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.012 -5.448 5.614 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.706 -5.025 6.421 1.00 0.00 H new ATOM 34 N GLN A 657 -2.757 -6.555 1.155 1.00 0.00 N ATOM 35 CA GLN A 657 -2.696 -7.736 2.064 1.00 0.00 C ATOM 36 C GLN A 657 -1.610 -7.522 3.123 1.00 0.00 C ATOM 37 O GLN A 657 -0.597 -6.901 2.866 1.00 0.00 O ATOM 38 CB GLN A 657 -2.339 -8.915 1.158 1.00 0.00 C ATOM 39 CG GLN A 657 -3.506 -9.203 0.213 1.00 0.00 C ATOM 40 CD GLN A 657 -3.323 -10.585 -0.418 1.00 0.00 C ATOM 41 OE1 GLN A 657 -4.056 -11.505 -0.117 1.00 0.00 O ATOM 42 NE2 GLN A 657 -2.368 -10.769 -1.289 1.00 0.00 N ATOM 0 H GLN A 657 -1.902 -6.001 1.108 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.633 -7.903 2.595 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.440 -8.688 0.585 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.119 -9.796 1.760 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.448 -9.163 0.759 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.555 -8.440 -0.564 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -1.752 -9.996 -1.542 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -2.238 -11.686 -1.717 1.00 0.00 H new ATOM 51 N VAL A 658 -1.811 -8.026 4.309 1.00 0.00 N ATOM 52 CA VAL A 658 -0.787 -7.843 5.377 1.00 0.00 C ATOM 53 C VAL A 658 0.268 -8.949 5.301 1.00 0.00 C ATOM 54 O VAL A 658 -0.013 -10.062 4.904 1.00 0.00 O ATOM 55 CB VAL A 658 -1.565 -7.932 6.689 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.367 -9.235 6.719 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.589 -7.909 7.869 1.00 0.00 C ATOM 0 H VAL A 658 -2.638 -8.556 4.585 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.256 -6.896 5.280 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.244 -7.083 6.764 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.922 -9.299 7.655 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.064 -9.252 5.881 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.686 -10.083 6.642 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.146 -7.973 8.804 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.092 -8.757 7.794 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.017 -6.981 7.850 1.00 0.00 H new ATOM 67 N ASN A 659 1.478 -8.647 5.679 1.00 0.00 N ATOM 68 CA ASN A 659 2.556 -9.676 5.633 1.00 0.00 C ATOM 69 C ASN A 659 2.824 -10.098 4.186 1.00 0.00 C ATOM 70 O ASN A 659 2.850 -11.270 3.866 1.00 0.00 O ATOM 71 CB ASN A 659 2.015 -10.854 6.444 1.00 0.00 C ATOM 72 CG ASN A 659 3.167 -11.784 6.826 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.079 -11.388 7.525 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.164 -13.015 6.394 1.00 0.00 N ATOM 0 H ASN A 659 1.769 -7.730 6.019 1.00 0.00 H new ATOM 0 HA ASN A 659 3.499 -9.304 6.034 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.514 -10.491 7.341 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.272 -11.399 5.862 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.927 -13.645 6.643 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.399 -13.348 5.807 1.00 0.00 H new ATOM 81 N THR A 660 3.024 -9.152 3.309 1.00 0.00 N ATOM 82 CA THR A 660 3.291 -9.499 1.883 1.00 0.00 C ATOM 83 C THR A 660 4.461 -8.668 1.348 1.00 0.00 C ATOM 84 O THR A 660 4.943 -7.765 2.000 1.00 0.00 O ATOM 85 CB THR A 660 2.001 -9.149 1.140 1.00 0.00 C ATOM 86 OG1 THR A 660 0.884 -9.616 1.885 1.00 0.00 O ATOM 87 CG2 THR A 660 2.009 -9.809 -0.239 1.00 0.00 C ATOM 0 H THR A 660 3.014 -8.154 3.518 1.00 0.00 H new ATOM 0 HA THR A 660 3.561 -10.547 1.757 1.00 0.00 H new ATOM 0 HB THR A 660 1.932 -8.068 1.022 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.215 -9.987 1.273 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.089 -9.559 -0.767 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.865 -9.449 -0.810 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.079 -10.891 -0.124 1.00 0.00 H new ATOM 95 N ALA A 661 4.918 -8.965 0.161 1.00 0.00 N ATOM 96 CA ALA A 661 6.054 -8.190 -0.414 1.00 0.00 C ATOM 97 C ALA A 661 5.582 -7.392 -1.632 1.00 0.00 C ATOM 98 O ALA A 661 5.288 -7.944 -2.673 1.00 0.00 O ATOM 99 CB ALA A 661 7.084 -9.241 -0.827 1.00 0.00 C ATOM 0 H ALA A 661 4.554 -9.709 -0.434 1.00 0.00 H new ATOM 0 HA ALA A 661 6.468 -7.474 0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.954 -8.747 -1.261 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.391 -9.813 0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.643 -9.913 -1.563 1.00 0.00 H new ATOM 105 N TYR A 662 5.506 -6.095 -1.510 1.00 0.00 N ATOM 106 CA TYR A 662 5.051 -5.263 -2.661 1.00 0.00 C ATOM 107 C TYR A 662 6.246 -4.590 -3.338 1.00 0.00 C ATOM 108 O TYR A 662 7.275 -4.370 -2.730 1.00 0.00 O ATOM 109 CB TYR A 662 4.127 -4.213 -2.047 1.00 0.00 C ATOM 110 CG TYR A 662 2.785 -4.834 -1.750 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.097 -5.525 -2.754 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.229 -4.722 -0.471 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.852 -6.102 -2.479 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.984 -5.298 -0.196 1.00 0.00 C ATOM 115 CZ TYR A 662 0.295 -5.988 -1.200 1.00 0.00 C ATOM 116 OH TYR A 662 -0.932 -6.555 -0.928 1.00 0.00 O ATOM 0 H TYR A 662 5.739 -5.575 -0.664 1.00 0.00 H new ATOM 0 HA TYR A 662 4.548 -5.857 -3.424 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.567 -3.817 -1.132 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.007 -3.374 -2.732 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.527 -5.613 -3.741 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.761 -4.191 0.304 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.321 -6.635 -3.254 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.555 -5.210 0.791 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.936 -7.487 -1.230 1.00 0.00 H new ATOM 126 N THR A 663 6.116 -4.256 -4.592 1.00 0.00 N ATOM 127 CA THR A 663 7.243 -3.591 -5.306 1.00 0.00 C ATOM 128 C THR A 663 6.963 -2.094 -5.442 1.00 0.00 C ATOM 129 O THR A 663 6.074 -1.559 -4.810 1.00 0.00 O ATOM 130 CB THR A 663 7.288 -4.255 -6.683 1.00 0.00 C ATOM 131 OG1 THR A 663 5.971 -4.338 -7.211 1.00 0.00 O ATOM 132 CG2 THR A 663 7.877 -5.660 -6.553 1.00 0.00 C ATOM 0 H THR A 663 5.279 -4.414 -5.153 1.00 0.00 H new ATOM 0 HA THR A 663 8.189 -3.694 -4.775 1.00 0.00 H new ATOM 0 HB THR A 663 7.911 -3.662 -7.353 1.00 0.00 H new ATOM 0 HG1 THR A 663 5.999 -4.762 -8.094 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.909 -6.133 -7.534 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.887 -5.595 -6.148 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.255 -6.255 -5.884 1.00 0.00 H new ATOM 140 N ALA A 664 7.714 -1.411 -6.261 1.00 0.00 N ATOM 141 CA ALA A 664 7.483 0.052 -6.433 1.00 0.00 C ATOM 142 C ALA A 664 6.424 0.295 -7.510 1.00 0.00 C ATOM 143 O ALA A 664 6.293 -0.465 -8.449 1.00 0.00 O ATOM 144 CB ALA A 664 8.833 0.618 -6.871 1.00 0.00 C ATOM 0 H ALA A 664 8.475 -1.800 -6.817 1.00 0.00 H new ATOM 0 HA ALA A 664 7.122 0.524 -5.519 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.746 1.694 -7.019 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.579 0.417 -6.102 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.139 0.147 -7.805 1.00 0.00 H new ATOM 150 N GLY A 665 5.668 1.350 -7.382 1.00 0.00 N ATOM 151 CA GLY A 665 4.619 1.642 -8.399 1.00 0.00 C ATOM 152 C GLY A 665 3.570 0.529 -8.389 1.00 0.00 C ATOM 153 O GLY A 665 2.951 0.239 -9.393 1.00 0.00 O ATOM 0 H GLY A 665 5.731 2.022 -6.618 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.148 2.601 -8.185 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.070 1.722 -9.388 1.00 0.00 H new ATOM 157 N GLN A 666 3.363 -0.096 -7.263 1.00 0.00 N ATOM 158 CA GLN A 666 2.351 -1.189 -7.192 1.00 0.00 C ATOM 159 C GLN A 666 0.967 -0.606 -6.896 1.00 0.00 C ATOM 160 O GLN A 666 0.825 0.566 -6.612 1.00 0.00 O ATOM 161 CB GLN A 666 2.814 -2.085 -6.042 1.00 0.00 C ATOM 162 CG GLN A 666 2.899 -3.535 -6.526 1.00 0.00 C ATOM 163 CD GLN A 666 1.712 -4.329 -5.978 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.716 -3.758 -5.583 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.777 -5.632 -5.936 1.00 0.00 N ATOM 0 H GLN A 666 3.850 0.102 -6.389 1.00 0.00 H new ATOM 0 HA GLN A 666 2.270 -1.740 -8.129 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.787 -1.754 -5.678 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.119 -2.010 -5.206 1.00 0.00 H new ATOM 0 HG2 GLN A 666 2.898 -3.566 -7.616 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.835 -3.985 -6.195 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.614 -6.112 -6.268 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.991 -6.170 -5.571 1.00 0.00 H new ATOM 174 N LEU A 667 -0.056 -1.415 -6.963 1.00 0.00 N ATOM 175 CA LEU A 667 -1.429 -0.902 -6.686 1.00 0.00 C ATOM 176 C LEU A 667 -2.128 -1.787 -5.649 1.00 0.00 C ATOM 177 O LEU A 667 -2.228 -2.986 -5.812 1.00 0.00 O ATOM 178 CB LEU A 667 -2.158 -0.975 -8.029 1.00 0.00 C ATOM 179 CG LEU A 667 -2.828 0.368 -8.321 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.308 0.394 -9.773 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.026 0.552 -7.386 1.00 0.00 C ATOM 0 H LEU A 667 -0.001 -2.406 -7.197 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.416 0.110 -6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.454 -1.222 -8.824 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.905 -1.769 -8.006 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.112 1.174 -8.161 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -3.786 1.351 -9.981 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.456 0.261 -10.440 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.025 -0.412 -9.934 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.505 1.509 -7.593 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.741 -0.254 -7.548 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.686 0.533 -6.351 1.00 0.00 H new ATOM 193 N VAL A 668 -2.615 -1.203 -4.588 1.00 0.00 N ATOM 194 CA VAL A 668 -3.310 -2.013 -3.545 1.00 0.00 C ATOM 195 C VAL A 668 -4.596 -1.307 -3.104 1.00 0.00 C ATOM 196 O VAL A 668 -4.763 -0.122 -3.303 1.00 0.00 O ATOM 197 CB VAL A 668 -2.320 -2.108 -2.382 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.924 -2.421 -2.923 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.285 -0.776 -1.625 1.00 0.00 C ATOM 0 H VAL A 668 -2.562 -0.202 -4.398 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.596 -2.999 -3.911 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.635 -2.902 -1.705 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.219 -2.489 -2.094 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.946 -3.370 -3.459 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.611 -1.628 -3.602 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.579 -0.846 -0.797 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.972 0.019 -2.302 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.279 -0.552 -1.237 1.00 0.00 H new ATOM 209 N THR A 669 -5.502 -2.026 -2.502 1.00 0.00 N ATOM 210 CA THR A 669 -6.771 -1.388 -2.048 1.00 0.00 C ATOM 211 C THR A 669 -7.181 -1.945 -0.683 1.00 0.00 C ATOM 212 O THR A 669 -7.356 -3.136 -0.517 1.00 0.00 O ATOM 213 CB THR A 669 -7.804 -1.756 -3.114 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.796 -3.163 -3.313 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.456 -1.052 -4.426 1.00 0.00 C ATOM 0 H THR A 669 -5.420 -3.023 -2.305 1.00 0.00 H new ATOM 0 HA THR A 669 -6.674 -0.308 -1.934 1.00 0.00 H new ATOM 0 HB THR A 669 -8.795 -1.441 -2.786 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.055 -3.405 -3.907 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.192 -1.314 -5.186 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.461 0.027 -4.272 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.466 -1.366 -4.756 1.00 0.00 H new ATOM 223 N TYR A 670 -7.334 -1.096 0.297 1.00 0.00 N ATOM 224 CA TYR A 670 -7.732 -1.588 1.648 1.00 0.00 C ATOM 225 C TYR A 670 -9.258 -1.605 1.776 1.00 0.00 C ATOM 226 O TYR A 670 -9.866 -0.644 2.204 1.00 0.00 O ATOM 227 CB TYR A 670 -7.122 -0.591 2.635 1.00 0.00 C ATOM 228 CG TYR A 670 -5.620 -0.735 2.636 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.859 -0.133 1.628 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.987 -1.469 3.646 1.00 0.00 C ATOM 231 CE1 TYR A 670 -3.465 -0.265 1.630 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.594 -1.602 3.648 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.833 -0.999 2.640 1.00 0.00 C ATOM 234 OH TYR A 670 -1.460 -1.128 2.643 1.00 0.00 O ATOM 0 H TYR A 670 -7.201 -0.087 0.222 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.385 -2.605 1.833 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.400 0.426 2.359 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.515 -0.768 3.636 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -5.347 0.433 0.848 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.574 -1.933 4.424 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -2.878 0.200 0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -3.106 -2.170 4.427 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.220 -2.070 2.517 1.00 0.00 H new ATOM 244 N ASN A 671 -9.878 -2.693 1.409 1.00 0.00 N ATOM 245 CA ASN A 671 -11.365 -2.781 1.510 1.00 0.00 C ATOM 246 C ASN A 671 -12.026 -1.767 0.573 1.00 0.00 C ATOM 247 O ASN A 671 -12.636 -2.127 -0.414 1.00 0.00 O ATOM 248 CB ASN A 671 -11.686 -2.452 2.970 1.00 0.00 C ATOM 249 CG ASN A 671 -10.715 -3.196 3.888 1.00 0.00 C ATOM 250 OD1 ASN A 671 -10.169 -2.620 4.808 1.00 0.00 O ATOM 251 ND2 ASN A 671 -10.473 -4.461 3.676 1.00 0.00 N ATOM 0 H ASN A 671 -9.419 -3.527 1.043 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.737 -3.764 1.222 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -11.609 -1.378 3.137 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.712 -2.738 3.201 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -9.826 -4.965 4.282 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -10.931 -4.945 2.904 1.00 0.00 H new ATOM 258 N GLY A 672 -11.917 -0.502 0.874 1.00 0.00 N ATOM 259 CA GLY A 672 -12.547 0.528 -0.001 1.00 0.00 C ATOM 260 C GLY A 672 -11.593 1.711 -0.175 1.00 0.00 C ATOM 261 O GLY A 672 -12.004 2.810 -0.491 1.00 0.00 O ATOM 0 H GLY A 672 -11.420 -0.137 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -12.787 0.096 -0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.486 0.867 0.438 1.00 0.00 H new ATOM 265 N LYS A 673 -10.321 1.499 0.026 1.00 0.00 N ATOM 266 CA LYS A 673 -9.347 2.615 -0.132 1.00 0.00 C ATOM 267 C LYS A 673 -8.395 2.329 -1.294 1.00 0.00 C ATOM 268 O LYS A 673 -8.040 1.197 -1.554 1.00 0.00 O ATOM 269 CB LYS A 673 -8.575 2.664 1.185 1.00 0.00 C ATOM 270 CG LYS A 673 -9.556 2.586 2.356 1.00 0.00 C ATOM 271 CD LYS A 673 -10.403 3.858 2.394 1.00 0.00 C ATOM 272 CE LYS A 673 -11.463 3.734 3.492 1.00 0.00 C ATOM 273 NZ LYS A 673 -11.169 4.846 4.437 1.00 0.00 N ATOM 0 H LYS A 673 -9.915 0.602 0.293 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.843 3.561 -0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -7.867 1.837 1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.994 3.585 1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.198 1.711 2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -9.012 2.470 3.293 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -9.769 4.724 2.582 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -10.882 4.018 1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -12.469 3.820 3.081 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -11.404 2.766 3.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -11.855 4.828 5.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -10.207 4.734 4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -11.239 5.755 3.936 1.00 0.00 H new ATOM 287 N THR A 674 -7.976 3.349 -1.991 1.00 0.00 N ATOM 288 CA THR A 674 -7.045 3.139 -3.135 1.00 0.00 C ATOM 289 C THR A 674 -5.621 3.531 -2.730 1.00 0.00 C ATOM 290 O THR A 674 -5.383 4.615 -2.235 1.00 0.00 O ATOM 291 CB THR A 674 -7.561 4.062 -4.239 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.981 4.081 -4.211 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.081 3.552 -5.599 1.00 0.00 C ATOM 0 H THR A 674 -8.238 4.319 -1.818 1.00 0.00 H new ATOM 0 HA THR A 674 -7.011 2.098 -3.458 1.00 0.00 H new ATOM 0 HB THR A 674 -7.181 5.071 -4.078 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.314 4.674 -4.917 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.449 4.211 -6.385 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.991 3.538 -5.618 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.460 2.543 -5.764 1.00 0.00 H new ATOM 301 N TYR A 675 -4.673 2.657 -2.930 1.00 0.00 N ATOM 302 CA TYR A 675 -3.271 2.987 -2.547 1.00 0.00 C ATOM 303 C TYR A 675 -2.303 2.616 -3.674 1.00 0.00 C ATOM 304 O TYR A 675 -2.581 1.757 -4.488 1.00 0.00 O ATOM 305 CB TYR A 675 -2.996 2.149 -1.300 1.00 0.00 C ATOM 306 CG TYR A 675 -3.517 2.876 -0.084 1.00 0.00 C ATOM 307 CD1 TYR A 675 -2.688 3.765 0.610 1.00 0.00 C ATOM 308 CD2 TYR A 675 -4.828 2.657 0.350 1.00 0.00 C ATOM 309 CE1 TYR A 675 -3.173 4.436 1.738 1.00 0.00 C ATOM 310 CE2 TYR A 675 -5.312 3.327 1.479 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.485 4.217 2.173 1.00 0.00 C ATOM 312 OH TYR A 675 -4.963 4.879 3.286 1.00 0.00 O ATOM 0 H TYR A 675 -4.807 1.733 -3.340 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.136 4.052 -2.361 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.477 1.175 -1.389 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.926 1.968 -1.199 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -1.675 3.933 0.275 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -5.467 1.971 -0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -2.535 5.123 2.273 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -6.324 3.157 1.815 1.00 0.00 H new ATOM 0 HH TYR A 675 -5.892 4.614 3.450 1.00 0.00 H new ATOM 322 N LYS A 676 -1.170 3.259 -3.726 1.00 0.00 N ATOM 323 CA LYS A 676 -0.181 2.950 -4.797 1.00 0.00 C ATOM 324 C LYS A 676 1.231 2.886 -4.207 1.00 0.00 C ATOM 325 O LYS A 676 1.767 3.875 -3.749 1.00 0.00 O ATOM 326 CB LYS A 676 -0.296 4.109 -5.787 1.00 0.00 C ATOM 327 CG LYS A 676 -1.131 3.672 -6.991 1.00 0.00 C ATOM 328 CD LYS A 676 -2.487 4.381 -6.959 1.00 0.00 C ATOM 329 CE LYS A 676 -2.429 5.634 -7.834 1.00 0.00 C ATOM 330 NZ LYS A 676 -3.283 5.319 -9.011 1.00 0.00 N ATOM 0 H LYS A 676 -0.885 3.987 -3.071 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.372 1.988 -5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.759 4.969 -5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.696 4.422 -6.113 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.606 3.910 -7.916 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -1.274 2.591 -6.975 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.268 3.711 -7.317 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.744 4.651 -5.935 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.801 6.507 -7.298 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -1.406 5.858 -8.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -3.294 6.132 -9.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -2.901 4.487 -9.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -4.252 5.117 -8.693 1.00 0.00 H new ATOM 344 N CYS A 677 1.835 1.730 -4.214 1.00 0.00 N ATOM 345 CA CYS A 677 3.211 1.604 -3.652 1.00 0.00 C ATOM 346 C CYS A 677 4.214 2.339 -4.546 1.00 0.00 C ATOM 347 O CYS A 677 4.111 2.323 -5.756 1.00 0.00 O ATOM 348 CB CYS A 677 3.501 0.103 -3.642 1.00 0.00 C ATOM 349 SG CYS A 677 4.791 -0.254 -2.423 1.00 0.00 S ATOM 0 H CYS A 677 1.436 0.867 -4.584 1.00 0.00 H new ATOM 0 HA CYS A 677 3.292 2.040 -2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.594 -0.452 -3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 677 3.821 -0.223 -4.632 1.00 0.00 H new ATOM 0 HG CYS A 677 5.775 -0.877 -3.002 1.00 0.00 H new ATOM 355 N LEU A 678 5.185 2.982 -3.958 1.00 0.00 N ATOM 356 CA LEU A 678 6.194 3.716 -4.772 1.00 0.00 C ATOM 357 C LEU A 678 7.570 3.061 -4.627 1.00 0.00 C ATOM 358 O LEU A 678 8.446 3.249 -5.449 1.00 0.00 O ATOM 359 CB LEU A 678 6.209 5.133 -4.200 1.00 0.00 C ATOM 360 CG LEU A 678 5.595 6.100 -5.213 1.00 0.00 C ATOM 361 CD1 LEU A 678 4.126 5.739 -5.438 1.00 0.00 C ATOM 362 CD2 LEU A 678 5.692 7.529 -4.677 1.00 0.00 C ATOM 0 H LEU A 678 5.323 3.031 -2.949 1.00 0.00 H new ATOM 0 HA LEU A 678 5.952 3.709 -5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.649 5.165 -3.265 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.231 5.432 -3.969 1.00 0.00 H new ATOM 0 HG LEU A 678 6.135 6.028 -6.157 1.00 0.00 H new ATOM 0 HD11 LEU A 678 3.688 6.428 -6.160 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.056 4.721 -5.820 1.00 0.00 H new ATOM 0 HD13 LEU A 678 3.585 5.810 -4.494 1.00 0.00 H new ATOM 0 HD21 LEU A 678 5.254 8.219 -5.399 1.00 0.00 H new ATOM 0 HD22 LEU A 678 5.152 7.601 -3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 678 6.739 7.787 -4.517 1.00 0.00 H new ATOM 374 N GLN A 679 7.766 2.295 -3.590 1.00 0.00 N ATOM 375 CA GLN A 679 9.086 1.629 -3.396 1.00 0.00 C ATOM 376 C GLN A 679 8.887 0.166 -2.975 1.00 0.00 C ATOM 377 O GLN A 679 7.946 -0.148 -2.274 1.00 0.00 O ATOM 378 CB GLN A 679 9.768 2.420 -2.277 1.00 0.00 C ATOM 379 CG GLN A 679 10.190 3.792 -2.805 1.00 0.00 C ATOM 380 CD GLN A 679 11.021 3.615 -4.077 1.00 0.00 C ATOM 381 OE1 GLN A 679 11.966 2.852 -4.099 1.00 0.00 O ATOM 382 NE2 GLN A 679 10.708 4.295 -5.146 1.00 0.00 N ATOM 0 H GLN A 679 7.071 2.101 -2.869 1.00 0.00 H new ATOM 0 HA GLN A 679 9.680 1.618 -4.310 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.088 2.537 -1.433 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.639 1.876 -1.911 1.00 0.00 H new ATOM 0 HG2 GLN A 679 9.310 4.399 -3.015 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.770 4.322 -2.049 1.00 0.00 H new ATOM 0 HE21 GLN A 679 9.915 4.936 -5.129 1.00 0.00 H new ATOM 0 HE22 GLN A 679 11.257 4.186 -5.999 1.00 0.00 H new ATOM 391 N PRO A 680 9.782 -0.686 -3.414 1.00 0.00 N ATOM 392 CA PRO A 680 9.699 -2.126 -3.072 1.00 0.00 C ATOM 393 C PRO A 680 9.815 -2.325 -1.559 1.00 0.00 C ATOM 394 O PRO A 680 10.880 -2.197 -0.986 1.00 0.00 O ATOM 395 CB PRO A 680 10.912 -2.716 -3.798 1.00 0.00 C ATOM 396 CG PRO A 680 11.651 -1.581 -4.533 1.00 0.00 C ATOM 397 CD PRO A 680 10.916 -0.261 -4.269 1.00 0.00 C ATOM 0 HA PRO A 680 8.757 -2.591 -3.362 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.579 -3.201 -3.086 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.593 -3.480 -4.507 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.682 -1.515 -4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.688 -1.785 -5.603 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.554 0.464 -3.764 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.574 0.204 -5.194 1.00 0.00 H new ATOM 405 N HIS A 681 8.730 -2.638 -0.906 1.00 0.00 N ATOM 406 CA HIS A 681 8.783 -2.845 0.569 1.00 0.00 C ATOM 407 C HIS A 681 7.854 -3.992 0.976 1.00 0.00 C ATOM 408 O HIS A 681 7.129 -4.533 0.166 1.00 0.00 O ATOM 409 CB HIS A 681 8.305 -1.523 1.170 1.00 0.00 C ATOM 410 CG HIS A 681 9.341 -0.460 0.922 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.700 -0.731 0.952 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.232 0.877 0.634 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.348 0.417 0.688 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.501 1.430 0.486 1.00 0.00 N ATOM 0 H HIS A 681 7.810 -2.759 -1.329 1.00 0.00 H new ATOM 0 HA HIS A 681 9.782 -3.111 0.915 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.354 -1.231 0.725 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.134 -1.638 2.240 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.303 1.418 0.537 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.423 0.509 0.645 1.00 0.00 H new ATOM 0 HE2 HIS A 681 10.734 2.399 0.270 1.00 0.00 H new ATOM 422 N THR A 682 7.875 -4.371 2.224 1.00 0.00 N ATOM 423 CA THR A 682 6.996 -5.487 2.679 1.00 0.00 C ATOM 424 C THR A 682 5.901 -4.959 3.610 1.00 0.00 C ATOM 425 O THR A 682 6.177 -4.373 4.637 1.00 0.00 O ATOM 426 CB THR A 682 7.926 -6.438 3.433 1.00 0.00 C ATOM 427 OG1 THR A 682 8.944 -6.899 2.557 1.00 0.00 O ATOM 428 CG2 THR A 682 7.123 -7.628 3.959 1.00 0.00 C ATOM 0 H THR A 682 8.462 -3.957 2.948 1.00 0.00 H new ATOM 0 HA THR A 682 6.492 -5.979 1.847 1.00 0.00 H new ATOM 0 HB THR A 682 8.382 -5.911 4.271 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.541 -7.507 3.041 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.786 -8.306 4.496 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.344 -7.272 4.633 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.665 -8.156 3.123 1.00 0.00 H new ATOM 436 N SER A 683 4.660 -5.167 3.262 1.00 0.00 N ATOM 437 CA SER A 683 3.551 -4.680 4.133 1.00 0.00 C ATOM 438 C SER A 683 3.397 -5.603 5.346 1.00 0.00 C ATOM 439 O SER A 683 3.652 -6.789 5.273 1.00 0.00 O ATOM 440 CB SER A 683 2.302 -4.724 3.249 1.00 0.00 C ATOM 441 OG SER A 683 1.353 -5.622 3.811 1.00 0.00 O ATOM 0 H SER A 683 4.366 -5.652 2.414 1.00 0.00 H new ATOM 0 HA SER A 683 3.732 -3.677 4.520 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.869 -3.727 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.568 -5.043 2.241 1.00 0.00 H new ATOM 0 HG SER A 683 0.450 -5.357 3.538 1.00 0.00 H new ATOM 447 N LEU A 684 2.983 -5.070 6.464 1.00 0.00 N ATOM 448 CA LEU A 684 2.819 -5.922 7.678 1.00 0.00 C ATOM 449 C LEU A 684 1.703 -5.374 8.575 1.00 0.00 C ATOM 450 O LEU A 684 1.076 -4.381 8.266 1.00 0.00 O ATOM 451 CB LEU A 684 4.177 -5.865 8.389 1.00 0.00 C ATOM 452 CG LEU A 684 4.283 -4.587 9.228 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.682 -4.490 9.834 1.00 0.00 C ATOM 454 CD2 LEU A 684 4.031 -3.370 8.337 1.00 0.00 C ATOM 0 H LEU A 684 2.752 -4.085 6.590 1.00 0.00 H new ATOM 0 HA LEU A 684 2.536 -6.945 7.429 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.298 -6.739 9.029 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.982 -5.894 7.654 1.00 0.00 H new ATOM 0 HG LEU A 684 3.541 -4.615 10.026 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.758 -3.581 10.431 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.865 -5.357 10.469 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.423 -4.462 9.035 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.106 -2.461 8.933 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.773 -3.343 7.539 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.034 -3.437 7.903 1.00 0.00 H new ATOM 466 N ALA A 685 1.455 -6.015 9.685 1.00 0.00 N ATOM 467 CA ALA A 685 0.384 -5.535 10.603 1.00 0.00 C ATOM 468 C ALA A 685 0.742 -4.152 11.150 1.00 0.00 C ATOM 469 O ALA A 685 1.186 -4.013 12.272 1.00 0.00 O ATOM 470 CB ALA A 685 0.337 -6.566 11.731 1.00 0.00 C ATOM 0 H ALA A 685 1.949 -6.852 9.996 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.579 -5.438 10.102 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.430 -6.283 12.451 1.00 0.00 H new ATOM 0 HB2 ALA A 685 0.102 -7.547 11.318 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.306 -6.605 12.229 1.00 0.00 H new ATOM 476 N GLY A 686 0.554 -3.128 10.364 1.00 0.00 N ATOM 477 CA GLY A 686 0.884 -1.754 10.835 1.00 0.00 C ATOM 478 C GLY A 686 0.825 -0.786 9.655 1.00 0.00 C ATOM 479 O GLY A 686 0.426 0.353 9.793 1.00 0.00 O ATOM 0 H GLY A 686 0.186 -3.184 9.415 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.182 -1.444 11.609 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.878 -1.740 11.282 1.00 0.00 H new ATOM 483 N TRP A 687 1.212 -1.231 8.491 1.00 0.00 N ATOM 484 CA TRP A 687 1.171 -0.336 7.300 1.00 0.00 C ATOM 485 C TRP A 687 -0.207 -0.402 6.640 1.00 0.00 C ATOM 486 O TRP A 687 -0.336 -0.290 5.437 1.00 0.00 O ATOM 487 CB TRP A 687 2.247 -0.879 6.358 1.00 0.00 C ATOM 488 CG TRP A 687 3.592 -0.405 6.812 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.821 0.329 7.924 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.891 -0.616 6.188 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.177 0.579 8.025 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.879 0.018 6.978 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.306 -1.291 5.024 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.230 -0.016 6.628 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.665 -1.326 4.668 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.624 -0.689 5.469 1.00 0.00 C ATOM 0 H TRP A 687 1.555 -2.175 8.313 1.00 0.00 H new ATOM 0 HA TRP A 687 1.349 0.708 7.559 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.219 -1.969 6.346 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.056 -0.543 5.339 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.067 0.665 8.620 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.606 1.113 8.781 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.575 -1.785 4.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.965 0.474 7.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.973 -1.846 3.773 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.667 -0.719 5.190 1.00 0.00 H new ATOM 507 N GLU A 688 -1.239 -0.582 7.419 1.00 0.00 N ATOM 508 CA GLU A 688 -2.610 -0.650 6.827 1.00 0.00 C ATOM 509 C GLU A 688 -3.202 0.761 6.708 1.00 0.00 C ATOM 510 O GLU A 688 -3.700 1.124 5.660 1.00 0.00 O ATOM 511 CB GLU A 688 -3.470 -1.526 7.763 1.00 0.00 C ATOM 512 CG GLU A 688 -2.588 -2.442 8.622 1.00 0.00 C ATOM 513 CD GLU A 688 -3.454 -3.523 9.272 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.666 -3.375 9.249 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.893 -4.477 9.783 1.00 0.00 O ATOM 0 H GLU A 688 -1.195 -0.685 8.433 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.582 -1.080 5.826 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.076 -0.889 8.408 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.159 -2.129 7.172 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.815 -2.902 8.006 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.079 -1.859 9.389 1.00 0.00 H new ATOM 522 N PRO A 689 -3.126 1.524 7.775 1.00 0.00 N ATOM 523 CA PRO A 689 -3.660 2.906 7.755 1.00 0.00 C ATOM 524 C PRO A 689 -2.775 3.799 6.880 1.00 0.00 C ATOM 525 O PRO A 689 -3.065 4.960 6.673 1.00 0.00 O ATOM 526 CB PRO A 689 -3.566 3.324 9.226 1.00 0.00 C ATOM 527 CG PRO A 689 -2.967 2.155 10.030 1.00 0.00 C ATOM 528 CD PRO A 689 -2.521 1.066 9.047 1.00 0.00 C ATOM 0 HA PRO A 689 -4.669 2.984 7.349 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.943 4.212 9.328 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.553 3.581 9.610 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -2.120 2.499 10.624 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.705 1.757 10.727 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.435 0.998 8.980 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.884 0.081 9.339 1.00 0.00 H new ATOM 536 N SER A 690 -1.694 3.264 6.376 1.00 0.00 N ATOM 537 CA SER A 690 -0.777 4.072 5.521 1.00 0.00 C ATOM 538 C SER A 690 -0.107 5.168 6.361 1.00 0.00 C ATOM 539 O SER A 690 -0.352 6.345 6.188 1.00 0.00 O ATOM 540 CB SER A 690 -1.670 4.665 4.424 1.00 0.00 C ATOM 541 OG SER A 690 -2.131 5.952 4.814 1.00 0.00 O ATOM 0 H SER A 690 -1.406 2.296 6.521 1.00 0.00 H new ATOM 0 HA SER A 690 0.030 3.479 5.091 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.113 4.737 3.490 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.519 4.006 4.239 1.00 0.00 H new ATOM 0 HG SER A 690 -2.044 6.050 5.785 1.00 0.00 H new ATOM 547 N ASN A 691 0.741 4.781 7.278 1.00 0.00 N ATOM 548 CA ASN A 691 1.425 5.791 8.138 1.00 0.00 C ATOM 549 C ASN A 691 2.744 6.245 7.505 1.00 0.00 C ATOM 550 O ASN A 691 3.445 7.075 8.049 1.00 0.00 O ATOM 551 CB ASN A 691 1.694 5.068 9.457 1.00 0.00 C ATOM 552 CG ASN A 691 0.370 4.758 10.156 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.542 5.561 10.141 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.224 3.617 10.773 1.00 0.00 N ATOM 0 H ASN A 691 0.989 3.810 7.468 1.00 0.00 H new ATOM 0 HA ASN A 691 0.818 6.686 8.270 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.243 4.145 9.271 1.00 0.00 H new ATOM 0 HB3 ASN A 691 2.320 5.687 10.101 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.655 3.400 11.242 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.989 2.943 10.786 1.00 0.00 H new ATOM 561 N VAL A 692 3.097 5.707 6.370 1.00 0.00 N ATOM 562 CA VAL A 692 4.378 6.118 5.726 1.00 0.00 C ATOM 563 C VAL A 692 4.134 6.576 4.282 1.00 0.00 C ATOM 564 O VAL A 692 4.296 5.810 3.354 1.00 0.00 O ATOM 565 CB VAL A 692 5.254 4.865 5.756 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.597 4.518 7.205 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.497 3.694 5.124 1.00 0.00 C ATOM 0 H VAL A 692 2.558 5.005 5.863 1.00 0.00 H new ATOM 0 HA VAL A 692 4.846 6.956 6.241 1.00 0.00 H new ATOM 0 HB VAL A 692 6.170 5.052 5.196 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.221 3.625 7.227 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.136 5.349 7.660 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.679 4.332 7.762 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.123 2.802 5.146 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.581 3.508 5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.248 3.937 4.091 1.00 0.00 H new ATOM 577 N PRO A 693 3.753 7.821 4.135 1.00 0.00 N ATOM 578 CA PRO A 693 3.489 8.382 2.790 1.00 0.00 C ATOM 579 C PRO A 693 4.755 8.329 1.929 1.00 0.00 C ATOM 580 O PRO A 693 4.712 8.532 0.732 1.00 0.00 O ATOM 581 CB PRO A 693 3.091 9.829 3.100 1.00 0.00 C ATOM 582 CG PRO A 693 3.147 10.042 4.626 1.00 0.00 C ATOM 583 CD PRO A 693 3.571 8.727 5.294 1.00 0.00 C ATOM 0 HA PRO A 693 2.728 7.839 2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.765 10.522 2.597 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.087 10.033 2.727 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.854 10.835 4.871 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.173 10.358 4.999 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.491 8.842 5.868 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.810 8.358 5.982 1.00 0.00 H new ATOM 591 N ALA A 694 5.881 8.061 2.532 1.00 0.00 N ATOM 592 CA ALA A 694 7.150 7.996 1.751 1.00 0.00 C ATOM 593 C ALA A 694 7.044 6.939 0.648 1.00 0.00 C ATOM 594 O ALA A 694 7.547 7.115 -0.443 1.00 0.00 O ATOM 595 CB ALA A 694 8.222 7.603 2.767 1.00 0.00 C ATOM 0 H ALA A 694 5.978 7.884 3.532 1.00 0.00 H new ATOM 0 HA ALA A 694 7.379 8.942 1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.189 7.534 2.268 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.272 8.357 3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.971 6.637 3.206 1.00 0.00 H new ATOM 601 N LEU A 695 6.397 5.840 0.924 1.00 0.00 N ATOM 602 CA LEU A 695 6.269 4.776 -0.112 1.00 0.00 C ATOM 603 C LEU A 695 4.790 4.451 -0.364 1.00 0.00 C ATOM 604 O LEU A 695 4.445 3.791 -1.326 1.00 0.00 O ATOM 605 CB LEU A 695 7.064 3.577 0.454 1.00 0.00 C ATOM 606 CG LEU A 695 6.154 2.470 1.021 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.133 3.050 2.001 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.427 1.758 -0.123 1.00 0.00 C ATOM 0 H LEU A 695 5.953 5.633 1.819 1.00 0.00 H new ATOM 0 HA LEU A 695 6.663 5.072 -1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.690 3.158 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.733 3.929 1.240 1.00 0.00 H new ATOM 0 HG LEU A 695 6.778 1.755 1.557 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.503 2.249 2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.655 3.531 2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.512 3.784 1.488 1.00 0.00 H new ATOM 0 HD21 LEU A 695 4.785 0.977 0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 695 4.819 2.478 -0.671 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.158 1.312 -0.797 1.00 0.00 H new ATOM 620 N TRP A 696 3.914 4.915 0.484 1.00 0.00 N ATOM 621 CA TRP A 696 2.463 4.632 0.281 1.00 0.00 C ATOM 622 C TRP A 696 1.771 5.844 -0.348 1.00 0.00 C ATOM 623 O TRP A 696 1.495 6.825 0.312 1.00 0.00 O ATOM 624 CB TRP A 696 1.903 4.367 1.680 1.00 0.00 C ATOM 625 CG TRP A 696 1.858 2.894 1.935 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.197 2.300 3.103 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.458 1.820 1.032 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.036 0.934 2.976 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.581 0.587 1.718 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.006 1.793 -0.301 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.269 -0.626 1.105 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.690 0.572 -0.920 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.822 -0.634 -0.219 1.00 0.00 C ATOM 0 H TRP A 696 4.138 5.476 1.306 1.00 0.00 H new ATOM 0 HA TRP A 696 2.302 3.787 -0.388 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.525 4.857 2.430 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.903 4.792 1.768 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.538 2.811 3.991 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.229 0.263 3.720 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.902 2.717 -0.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.372 -1.553 1.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.343 0.563 -1.943 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.578 -1.569 -0.702 1.00 0.00 H new ATOM 644 N GLN A 697 1.484 5.780 -1.618 1.00 0.00 N ATOM 645 CA GLN A 697 0.805 6.926 -2.288 1.00 0.00 C ATOM 646 C GLN A 697 -0.692 6.637 -2.433 1.00 0.00 C ATOM 647 O GLN A 697 -1.126 6.043 -3.400 1.00 0.00 O ATOM 648 CB GLN A 697 1.467 7.029 -3.662 1.00 0.00 C ATOM 649 CG GLN A 697 1.031 8.326 -4.344 1.00 0.00 C ATOM 650 CD GLN A 697 1.803 9.500 -3.740 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.846 9.876 -4.236 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.330 10.102 -2.683 1.00 0.00 N ATOM 0 H GLN A 697 1.690 4.984 -2.222 1.00 0.00 H new ATOM 0 HA GLN A 697 0.898 7.853 -1.721 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.552 7.008 -3.557 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.190 6.172 -4.276 1.00 0.00 H new ATOM 0 HG2 GLN A 697 1.217 8.267 -5.416 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.041 8.476 -4.215 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.454 9.787 -2.266 1.00 0.00 H new ATOM 0 HE22 GLN A 697 1.836 10.888 -2.274 1.00 0.00 H new ATOM 661 N LEU A 698 -1.483 7.045 -1.478 1.00 0.00 N ATOM 662 CA LEU A 698 -2.949 6.782 -1.568 1.00 0.00 C ATOM 663 C LEU A 698 -3.660 7.947 -2.272 1.00 0.00 C ATOM 664 O LEU A 698 -3.106 9.015 -2.441 1.00 0.00 O ATOM 665 CB LEU A 698 -3.415 6.616 -0.108 1.00 0.00 C ATOM 666 CG LEU A 698 -4.107 7.889 0.399 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.586 7.854 0.007 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.987 7.962 1.922 1.00 0.00 C ATOM 0 H LEU A 698 -1.180 7.547 -0.643 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.182 5.895 -2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.101 5.772 -0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.559 6.386 0.526 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.632 8.763 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.079 8.757 0.366 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.674 7.800 -1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.060 6.980 0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.478 8.866 2.283 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.463 7.088 2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.934 7.984 2.203 1.00 0.00 H new ATOM 680 N GLN A 699 -4.882 7.744 -2.680 1.00 0.00 N ATOM 681 CA GLN A 699 -5.630 8.833 -3.372 1.00 0.00 C ATOM 682 C GLN A 699 -7.128 8.716 -3.076 1.00 0.00 C ATOM 683 CB GLN A 699 -5.356 8.614 -4.859 1.00 0.00 C ATOM 684 CG GLN A 699 -6.130 7.388 -5.346 1.00 0.00 C ATOM 685 CD GLN A 699 -7.346 7.842 -6.156 1.00 0.00 C ATOM 686 OE1 GLN A 699 -7.803 8.959 -6.015 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.893 7.017 -7.007 1.00 0.00 N ATOM 0 H GLN A 699 -5.396 6.871 -2.564 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.320 9.824 -3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.654 9.495 -5.428 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.288 8.473 -5.026 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.486 6.758 -5.959 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.450 6.785 -4.496 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -7.510 6.079 -7.126 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -8.703 7.310 -7.553 1.00 0.00 H new TER 696 GLN A 699