USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 305 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 676 LYS NZ :NH3+ -113:sc= 0 (180deg=-0.0124) USER MOD Set 1.2: A 697 GLN : amide:sc= -2.1 X(o=-12,f=-13!) USER MOD Set 1.3: A 699 GLN :FLIP amide:sc= -10.3! C(o=-14!,f=-12!) USER MOD Set 2.1: A 675 TYR OH : rot 171:sc= 0.0197 USER MOD Set 2.2: A 690 SER OG : rot -47:sc= 0.169 USER MOD Set 3.1: A 663 THR OG1 : rot -119:sc= 0.717 USER MOD Set 3.2: A 666 GLN : amide:sc= 0.678 K(o=1.4,f=-4.3!) USER MOD Single : A 657 GLN : amide:sc= -0.117 K(o=-0.12,f=-2.5!) USER MOD Single : A 659 ASN : amide:sc= -1.21! C(o=-1.2!,f=-1.6!) USER MOD Single : A 660 THR OG1 : rot 74:sc= 0.812 USER MOD Single : A 662 TYR OH : rot 30:sc= 0.0453 USER MOD Single : A 669 THR OG1 : rot 46:sc= 0.06 USER MOD Single : A 674 THR OG1 : rot 14:sc= 0.853 USER MOD Single : A 677 CYS SG : rot 86:sc= 0.357 USER MOD Single : A 679 GLN : amide:sc= -0.44 X(o=-0.44,f=-0.17) USER MOD Single : A 681 HIS : no HE2:sc= -5.59! C(o=-5.6!,f=-8.7!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -158:sc= 1.01! USER MOD Single : A 691 ASN : amide:sc= -3.62! C(o=-3.6!,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -4.734 -4.999 -1.159 1.00 0.00 N ATOM 11 CA TRP A 656 -3.607 -5.003 -0.183 1.00 0.00 C ATOM 12 C TRP A 656 -3.691 -6.238 0.717 1.00 0.00 C ATOM 13 O TRP A 656 -4.761 -6.660 1.110 1.00 0.00 O ATOM 14 CB TRP A 656 -3.794 -3.728 0.640 1.00 0.00 C ATOM 15 CG TRP A 656 -2.677 -3.602 1.627 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.475 -3.039 1.369 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.637 -4.036 3.017 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.699 -3.099 2.512 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.370 -3.705 3.555 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.567 -4.677 3.856 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.038 -4.000 4.878 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.235 -4.976 5.188 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.974 -4.638 5.698 1.00 0.00 C ATOM 0 HA TRP A 656 -2.635 -5.034 -0.675 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.813 -2.858 -0.017 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.752 -3.756 1.160 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.171 -2.612 0.425 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.253 -2.739 2.577 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.542 -4.941 3.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.065 -3.737 5.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -3.956 -5.469 5.823 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.726 -4.870 6.723 1.00 0.00 H new ATOM 34 N GLN A 657 -2.572 -6.823 1.046 1.00 0.00 N ATOM 35 CA GLN A 657 -2.590 -8.032 1.919 1.00 0.00 C ATOM 36 C GLN A 657 -1.442 -7.972 2.931 1.00 0.00 C ATOM 37 O GLN A 657 -0.343 -7.563 2.613 1.00 0.00 O ATOM 38 CB GLN A 657 -2.405 -9.212 0.965 1.00 0.00 C ATOM 39 CG GLN A 657 -3.773 -9.749 0.544 1.00 0.00 C ATOM 40 CD GLN A 657 -3.615 -11.164 -0.017 1.00 0.00 C ATOM 41 OE1 GLN A 657 -2.594 -11.794 0.173 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.590 -11.693 -0.704 1.00 0.00 N ATOM 0 H GLN A 657 -1.646 -6.516 0.748 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.513 -8.113 2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.840 -8.898 0.087 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.828 -9.999 1.451 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.450 -9.758 1.398 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -4.216 -9.096 -0.207 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -5.447 -11.164 -0.863 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -4.495 -12.636 -1.082 1.00 0.00 H new ATOM 51 N VAL A 658 -1.689 -8.377 4.147 1.00 0.00 N ATOM 52 CA VAL A 658 -0.611 -8.344 5.177 1.00 0.00 C ATOM 53 C VAL A 658 0.438 -9.418 4.874 1.00 0.00 C ATOM 54 O VAL A 658 0.209 -10.317 4.091 1.00 0.00 O ATOM 55 CB VAL A 658 -1.315 -8.639 6.500 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.414 -7.602 6.736 1.00 0.00 C ATOM 57 CG2 VAL A 658 -1.938 -10.036 6.445 1.00 0.00 C ATOM 0 H VAL A 658 -2.590 -8.729 4.472 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.090 -7.387 5.200 1.00 0.00 H new ATOM 0 HB VAL A 658 -0.591 -8.594 7.314 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.916 -7.813 7.680 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -1.972 -6.606 6.774 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.138 -7.647 5.922 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -2.441 -10.248 7.389 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.661 -10.080 5.631 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -1.156 -10.777 6.276 1.00 0.00 H new ATOM 67 N ASN A 659 1.588 -9.327 5.484 1.00 0.00 N ATOM 68 CA ASN A 659 2.647 -10.343 5.221 1.00 0.00 C ATOM 69 C ASN A 659 2.821 -10.528 3.713 1.00 0.00 C ATOM 70 O ASN A 659 2.901 -11.635 3.217 1.00 0.00 O ATOM 71 CB ASN A 659 2.134 -11.631 5.867 1.00 0.00 C ATOM 72 CG ASN A 659 3.064 -12.790 5.509 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.269 -12.633 5.486 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.554 -13.958 5.225 1.00 0.00 N ATOM 0 H ASN A 659 1.840 -8.597 6.150 1.00 0.00 H new ATOM 0 HA ASN A 659 3.616 -10.050 5.624 1.00 0.00 H new ATOM 0 HB2 ASN A 659 2.085 -11.512 6.949 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.122 -11.844 5.523 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.167 -14.737 4.984 1.00 0.00 H new ATOM 0 HD22 ASN A 659 1.543 -14.091 5.244 1.00 0.00 H new ATOM 81 N THR A 660 2.873 -9.450 2.980 1.00 0.00 N ATOM 82 CA THR A 660 3.037 -9.563 1.502 1.00 0.00 C ATOM 83 C THR A 660 4.014 -8.501 0.993 1.00 0.00 C ATOM 84 O THR A 660 3.817 -7.318 1.186 1.00 0.00 O ATOM 85 CB THR A 660 1.637 -9.322 0.932 1.00 0.00 C ATOM 86 OG1 THR A 660 0.797 -10.418 1.269 1.00 0.00 O ATOM 87 CG2 THR A 660 1.720 -9.189 -0.588 1.00 0.00 C ATOM 0 H THR A 660 2.809 -8.497 3.339 1.00 0.00 H new ATOM 0 HA THR A 660 3.440 -10.531 1.203 1.00 0.00 H new ATOM 0 HB THR A 660 1.225 -8.404 1.352 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.568 -10.374 2.221 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.723 -9.017 -0.993 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.366 -8.349 -0.845 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.131 -10.105 -1.012 1.00 0.00 H new ATOM 95 N ALA A 661 5.066 -8.915 0.342 1.00 0.00 N ATOM 96 CA ALA A 661 6.056 -7.931 -0.180 1.00 0.00 C ATOM 97 C ALA A 661 5.500 -7.230 -1.423 1.00 0.00 C ATOM 98 O ALA A 661 4.916 -7.850 -2.287 1.00 0.00 O ATOM 99 CB ALA A 661 7.287 -8.762 -0.540 1.00 0.00 C ATOM 0 H ALA A 661 5.283 -9.893 0.149 1.00 0.00 H new ATOM 0 HA ALA A 661 6.287 -7.152 0.547 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.065 -8.108 -0.934 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.656 -9.270 0.351 1.00 0.00 H new ATOM 0 HB3 ALA A 661 7.019 -9.502 -1.295 1.00 0.00 H new ATOM 105 N TYR A 662 5.678 -5.940 -1.518 1.00 0.00 N ATOM 106 CA TYR A 662 5.159 -5.203 -2.706 1.00 0.00 C ATOM 107 C TYR A 662 6.304 -4.479 -3.421 1.00 0.00 C ATOM 108 O TYR A 662 7.369 -4.286 -2.869 1.00 0.00 O ATOM 109 CB TYR A 662 4.154 -4.198 -2.141 1.00 0.00 C ATOM 110 CG TYR A 662 2.821 -4.878 -1.940 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.181 -5.497 -3.020 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.225 -4.891 -0.673 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.945 -6.128 -2.834 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.989 -5.522 -0.487 1.00 0.00 C ATOM 115 CZ TYR A 662 0.349 -6.140 -1.568 1.00 0.00 C ATOM 116 OH TYR A 662 -0.869 -6.762 -1.385 1.00 0.00 O ATOM 0 H TYR A 662 6.159 -5.366 -0.826 1.00 0.00 H new ATOM 0 HA TYR A 662 4.700 -5.868 -3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.517 -3.798 -1.194 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.045 -3.354 -2.823 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.641 -5.488 -3.997 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.719 -4.414 0.161 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.452 -6.605 -3.668 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.529 -5.532 0.490 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.955 -7.505 -2.018 1.00 0.00 H new ATOM 126 N THR A 663 6.095 -4.077 -4.646 1.00 0.00 N ATOM 127 CA THR A 663 7.173 -3.367 -5.394 1.00 0.00 C ATOM 128 C THR A 663 6.839 -1.879 -5.520 1.00 0.00 C ATOM 129 O THR A 663 5.904 -1.388 -4.918 1.00 0.00 O ATOM 130 CB THR A 663 7.201 -4.029 -6.772 1.00 0.00 C ATOM 131 OG1 THR A 663 5.872 -4.178 -7.250 1.00 0.00 O ATOM 132 CG2 THR A 663 7.868 -5.402 -6.670 1.00 0.00 C ATOM 0 H THR A 663 5.225 -4.209 -5.161 1.00 0.00 H new ATOM 0 HA THR A 663 8.137 -3.433 -4.890 1.00 0.00 H new ATOM 0 HB THR A 663 7.768 -3.406 -7.463 1.00 0.00 H new ATOM 0 HG1 THR A 663 5.679 -5.129 -7.388 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.887 -5.871 -7.654 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.888 -5.285 -6.305 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.305 -6.030 -5.979 1.00 0.00 H new ATOM 140 N ALA A 664 7.597 -1.155 -6.299 1.00 0.00 N ATOM 141 CA ALA A 664 7.322 0.301 -6.464 1.00 0.00 C ATOM 142 C ALA A 664 6.234 0.517 -7.519 1.00 0.00 C ATOM 143 O ALA A 664 6.009 -0.318 -8.372 1.00 0.00 O ATOM 144 CB ALA A 664 8.648 0.903 -6.927 1.00 0.00 C ATOM 0 H ALA A 664 8.394 -1.509 -6.828 1.00 0.00 H new ATOM 0 HA ALA A 664 6.965 0.762 -5.543 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.529 1.977 -7.072 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.413 0.721 -6.173 1.00 0.00 H new ATOM 0 HB3 ALA A 664 8.949 0.441 -7.867 1.00 0.00 H new ATOM 150 N GLY A 665 5.558 1.633 -7.472 1.00 0.00 N ATOM 151 CA GLY A 665 4.487 1.901 -8.474 1.00 0.00 C ATOM 152 C GLY A 665 3.470 0.759 -8.459 1.00 0.00 C ATOM 153 O GLY A 665 2.758 0.539 -9.419 1.00 0.00 O ATOM 0 H GLY A 665 5.701 2.371 -6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.992 2.845 -8.247 1.00 0.00 H new ATOM 0 HA3 GLY A 665 4.922 2.000 -9.468 1.00 0.00 H new ATOM 157 N GLN A 666 3.394 0.029 -7.380 1.00 0.00 N ATOM 158 CA GLN A 666 2.418 -1.097 -7.309 1.00 0.00 C ATOM 159 C GLN A 666 1.017 -0.560 -7.004 1.00 0.00 C ATOM 160 O GLN A 666 0.841 0.602 -6.698 1.00 0.00 O ATOM 161 CB GLN A 666 2.916 -1.984 -6.168 1.00 0.00 C ATOM 162 CG GLN A 666 2.101 -3.278 -6.140 1.00 0.00 C ATOM 163 CD GLN A 666 2.070 -3.891 -7.541 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.050 -3.871 -8.202 1.00 0.00 O ATOM 165 NE2 GLN A 666 3.152 -4.437 -8.026 1.00 0.00 N ATOM 0 H GLN A 666 3.964 0.163 -6.545 1.00 0.00 H new ATOM 0 HA GLN A 666 2.350 -1.646 -8.248 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.974 -2.210 -6.303 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.821 -1.460 -5.217 1.00 0.00 H new ATOM 0 HG2 GLN A 666 2.540 -3.982 -5.433 1.00 0.00 H new ATOM 0 HG3 GLN A 666 1.086 -3.074 -5.798 1.00 0.00 H new ATOM 0 HE21 GLN A 666 4.008 -4.454 -7.471 1.00 0.00 H new ATOM 0 HE22 GLN A 666 3.142 -4.847 -8.960 1.00 0.00 H new ATOM 174 N LEU A 667 0.019 -1.397 -7.084 1.00 0.00 N ATOM 175 CA LEU A 667 -1.368 -0.929 -6.797 1.00 0.00 C ATOM 176 C LEU A 667 -2.037 -1.843 -5.767 1.00 0.00 C ATOM 177 O LEU A 667 -2.094 -3.045 -5.933 1.00 0.00 O ATOM 178 CB LEU A 667 -2.101 -1.009 -8.138 1.00 0.00 C ATOM 179 CG LEU A 667 -2.950 0.249 -8.331 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.440 0.319 -9.778 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.154 0.200 -7.388 1.00 0.00 C ATOM 0 H LEU A 667 0.103 -2.382 -7.335 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.383 0.079 -6.383 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.383 -1.104 -8.952 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.734 -1.896 -8.166 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.348 1.130 -8.109 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -4.045 1.216 -9.914 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.583 0.353 -10.451 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.042 -0.562 -10.001 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.760 1.096 -7.525 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.755 -0.682 -7.611 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.806 0.151 -6.356 1.00 0.00 H new ATOM 193 N VAL A 668 -2.546 -1.281 -4.705 1.00 0.00 N ATOM 194 CA VAL A 668 -3.214 -2.116 -3.664 1.00 0.00 C ATOM 195 C VAL A 668 -4.476 -1.411 -3.161 1.00 0.00 C ATOM 196 O VAL A 668 -4.653 -0.226 -3.356 1.00 0.00 O ATOM 197 CB VAL A 668 -2.188 -2.256 -2.531 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.794 -2.482 -3.121 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.179 -0.981 -1.678 1.00 0.00 C ATOM 0 H VAL A 668 -2.529 -0.280 -4.512 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.519 -3.088 -4.051 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.461 -3.107 -1.907 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.069 -2.581 -2.313 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.796 -3.392 -3.720 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.523 -1.634 -3.750 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.449 -1.085 -0.875 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.913 -0.128 -2.302 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.169 -0.823 -1.250 1.00 0.00 H new ATOM 209 N THR A 669 -5.350 -2.124 -2.509 1.00 0.00 N ATOM 210 CA THR A 669 -6.589 -1.478 -1.991 1.00 0.00 C ATOM 211 C THR A 669 -6.929 -2.030 -0.606 1.00 0.00 C ATOM 212 O THR A 669 -7.145 -3.214 -0.438 1.00 0.00 O ATOM 213 CB THR A 669 -7.679 -1.834 -3.001 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.517 -3.183 -3.417 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.576 -0.908 -4.215 1.00 0.00 C ATOM 0 H THR A 669 -5.262 -3.121 -2.313 1.00 0.00 H new ATOM 0 HA THR A 669 -6.480 -0.399 -1.883 1.00 0.00 H new ATOM 0 HB THR A 669 -8.657 -1.712 -2.536 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.362 -3.751 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.354 -1.163 -4.934 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.702 0.126 -3.895 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.598 -1.027 -4.681 1.00 0.00 H new ATOM 287 N THR A 674 -8.072 3.048 -1.817 1.00 0.00 N ATOM 288 CA THR A 674 -7.173 2.927 -3.000 1.00 0.00 C ATOM 289 C THR A 674 -5.746 3.314 -2.598 1.00 0.00 C ATOM 290 O THR A 674 -5.526 4.324 -1.960 1.00 0.00 O ATOM 291 CB THR A 674 -7.730 3.918 -4.025 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.137 4.019 -3.863 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.409 3.429 -5.438 1.00 0.00 C ATOM 0 HA THR A 674 -7.136 1.913 -3.399 1.00 0.00 H new ATOM 0 HB THR A 674 -7.275 4.896 -3.872 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.398 3.610 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.806 4.136 -6.167 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.329 3.351 -5.559 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.863 2.451 -5.596 1.00 0.00 H new ATOM 301 N TYR A 675 -4.773 2.519 -2.954 1.00 0.00 N ATOM 302 CA TYR A 675 -3.371 2.854 -2.573 1.00 0.00 C ATOM 303 C TYR A 675 -2.388 2.424 -3.662 1.00 0.00 C ATOM 304 O TYR A 675 -2.668 1.554 -4.464 1.00 0.00 O ATOM 305 CB TYR A 675 -3.116 2.071 -1.285 1.00 0.00 C ATOM 306 CG TYR A 675 -3.560 2.898 -0.106 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.878 2.805 0.359 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.655 3.760 0.523 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.290 3.575 1.452 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.068 4.529 1.616 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.385 4.437 2.081 1.00 0.00 C ATOM 312 OH TYR A 675 -4.791 5.199 3.158 1.00 0.00 O ATOM 0 H TYR A 675 -4.887 1.658 -3.489 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.233 3.927 -2.441 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.659 1.126 -1.306 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.057 1.829 -1.196 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.576 2.139 -0.126 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.639 3.832 0.165 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.306 3.504 1.810 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.370 5.195 2.102 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.012 5.632 3.564 1.00 0.00 H new ATOM 322 N LYS A 676 -1.234 3.032 -3.690 1.00 0.00 N ATOM 323 CA LYS A 676 -0.217 2.673 -4.716 1.00 0.00 C ATOM 324 C LYS A 676 1.178 2.670 -4.084 1.00 0.00 C ATOM 325 O LYS A 676 1.647 3.675 -3.589 1.00 0.00 O ATOM 326 CB LYS A 676 -0.330 3.765 -5.778 1.00 0.00 C ATOM 327 CG LYS A 676 -0.997 3.192 -7.029 1.00 0.00 C ATOM 328 CD LYS A 676 -2.454 3.658 -7.091 1.00 0.00 C ATOM 329 CE LYS A 676 -2.753 4.218 -8.483 1.00 0.00 C ATOM 330 NZ LYS A 676 -2.168 5.589 -8.480 1.00 0.00 N ATOM 0 H LYS A 676 -0.951 3.767 -3.042 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.377 1.681 -5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.912 4.602 -5.393 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.659 4.151 -6.025 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.462 3.518 -7.921 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.953 2.103 -7.011 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.123 2.826 -6.871 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.635 4.421 -6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.306 3.600 -9.262 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -3.826 4.247 -8.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.932 6.292 -8.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.629 5.735 -7.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -1.534 5.698 -9.297 1.00 0.00 H new ATOM 344 N CYS A 677 1.843 1.547 -4.092 1.00 0.00 N ATOM 345 CA CYS A 677 3.204 1.481 -3.483 1.00 0.00 C ATOM 346 C CYS A 677 4.213 2.249 -4.339 1.00 0.00 C ATOM 347 O CYS A 677 4.140 2.254 -5.553 1.00 0.00 O ATOM 348 CB CYS A 677 3.551 -0.008 -3.455 1.00 0.00 C ATOM 349 SG CYS A 677 4.489 -0.378 -1.952 1.00 0.00 S ATOM 0 H CYS A 677 1.504 0.673 -4.493 1.00 0.00 H new ATOM 0 HA CYS A 677 3.231 1.928 -2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.640 -0.606 -3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.135 -0.273 -4.336 1.00 0.00 H new ATOM 0 HG CYS A 677 3.666 -0.611 -0.973 1.00 0.00 H new ATOM 355 N LEU A 678 5.161 2.897 -3.716 1.00 0.00 N ATOM 356 CA LEU A 678 6.181 3.662 -4.491 1.00 0.00 C ATOM 357 C LEU A 678 7.535 2.950 -4.423 1.00 0.00 C ATOM 358 O LEU A 678 8.328 3.014 -5.341 1.00 0.00 O ATOM 359 CB LEU A 678 6.259 5.027 -3.808 1.00 0.00 C ATOM 360 CG LEU A 678 5.469 6.055 -4.620 1.00 0.00 C ATOM 361 CD1 LEU A 678 3.973 5.768 -4.489 1.00 0.00 C ATOM 362 CD2 LEU A 678 5.768 7.460 -4.091 1.00 0.00 C ATOM 0 H LEU A 678 5.273 2.930 -2.703 1.00 0.00 H new ATOM 0 HA LEU A 678 5.919 3.750 -5.545 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.858 4.962 -2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.299 5.341 -3.719 1.00 0.00 H new ATOM 0 HG LEU A 678 5.760 5.992 -5.669 1.00 0.00 H new ATOM 0 HD11 LEU A 678 3.410 6.500 -5.068 1.00 0.00 H new ATOM 0 HD12 LEU A 678 3.760 4.767 -4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 678 3.681 5.831 -3.441 1.00 0.00 H new ATOM 0 HD21 LEU A 678 5.206 8.194 -4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 678 5.477 7.524 -3.042 1.00 0.00 H new ATOM 0 HD23 LEU A 678 6.835 7.665 -4.185 1.00 0.00 H new ATOM 374 N GLN A 679 7.805 2.271 -3.340 1.00 0.00 N ATOM 375 CA GLN A 679 9.108 1.555 -3.213 1.00 0.00 C ATOM 376 C GLN A 679 8.873 0.098 -2.787 1.00 0.00 C ATOM 377 O GLN A 679 7.992 -0.176 -1.995 1.00 0.00 O ATOM 378 CB GLN A 679 9.871 2.315 -2.127 1.00 0.00 C ATOM 379 CG GLN A 679 10.923 3.216 -2.775 1.00 0.00 C ATOM 380 CD GLN A 679 10.983 4.551 -2.029 1.00 0.00 C ATOM 381 OE1 GLN A 679 12.052 5.036 -1.714 1.00 0.00 O ATOM 382 NE2 GLN A 679 9.872 5.168 -1.734 1.00 0.00 N ATOM 0 H GLN A 679 7.180 2.181 -2.539 1.00 0.00 H new ATOM 0 HA GLN A 679 9.658 1.526 -4.154 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.180 2.914 -1.534 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.350 1.612 -1.445 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.898 2.730 -2.751 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.677 3.384 -3.823 1.00 0.00 H new ATOM 0 HE21 GLN A 679 8.976 4.759 -1.999 1.00 0.00 H new ATOM 0 HE22 GLN A 679 9.900 6.059 -1.238 1.00 0.00 H new ATOM 391 N PRO A 680 9.666 -0.799 -3.327 1.00 0.00 N ATOM 392 CA PRO A 680 9.532 -2.238 -2.993 1.00 0.00 C ATOM 393 C PRO A 680 9.760 -2.477 -1.498 1.00 0.00 C ATOM 394 O PRO A 680 10.871 -2.408 -1.011 1.00 0.00 O ATOM 395 CB PRO A 680 10.646 -2.883 -3.823 1.00 0.00 C ATOM 396 CG PRO A 680 11.381 -1.780 -4.610 1.00 0.00 C ATOM 397 CD PRO A 680 10.729 -0.427 -4.290 1.00 0.00 C ATOM 0 HA PRO A 680 8.542 -2.640 -3.207 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.343 -3.411 -3.173 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.228 -3.620 -4.508 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.437 -1.763 -4.340 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.328 -1.981 -5.680 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.442 0.274 -3.856 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.320 0.047 -5.182 1.00 0.00 H new ATOM 405 N HIS A 681 8.717 -2.766 -0.767 1.00 0.00 N ATOM 406 CA HIS A 681 8.875 -3.017 0.694 1.00 0.00 C ATOM 407 C HIS A 681 7.993 -4.195 1.123 1.00 0.00 C ATOM 408 O HIS A 681 7.616 -5.022 0.317 1.00 0.00 O ATOM 409 CB HIS A 681 8.428 -1.720 1.370 1.00 0.00 C ATOM 410 CG HIS A 681 9.461 -0.655 1.125 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.799 -0.958 0.926 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.370 0.712 1.035 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.453 0.199 0.727 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.629 1.249 0.784 1.00 0.00 N ATOM 0 H HIS A 681 7.762 -2.839 -1.119 1.00 0.00 H new ATOM 0 HA HIS A 681 9.898 -3.278 0.965 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.462 -1.404 0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.299 -1.879 2.441 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.212 -1.890 0.930 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.460 1.283 1.143 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.515 0.271 0.543 1.00 0.00 H new ATOM 422 N THR A 682 7.667 -4.285 2.384 1.00 0.00 N ATOM 423 CA THR A 682 6.819 -5.422 2.851 1.00 0.00 C ATOM 424 C THR A 682 5.574 -4.911 3.581 1.00 0.00 C ATOM 425 O THR A 682 5.649 -4.042 4.427 1.00 0.00 O ATOM 426 CB THR A 682 7.712 -6.209 3.810 1.00 0.00 C ATOM 427 OG1 THR A 682 9.006 -6.348 3.240 1.00 0.00 O ATOM 428 CG2 THR A 682 7.108 -7.593 4.054 1.00 0.00 C ATOM 0 H THR A 682 7.949 -3.625 3.109 1.00 0.00 H new ATOM 0 HA THR A 682 6.463 -6.031 2.020 1.00 0.00 H new ATOM 0 HB THR A 682 7.787 -5.677 4.758 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.581 -6.851 3.854 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.746 -8.153 4.738 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.115 -7.485 4.490 1.00 0.00 H new ATOM 0 HG23 THR A 682 7.032 -8.129 3.108 1.00 0.00 H new ATOM 436 N SER A 683 4.429 -5.456 3.267 1.00 0.00 N ATOM 437 CA SER A 683 3.179 -5.016 3.949 1.00 0.00 C ATOM 438 C SER A 683 2.941 -5.876 5.192 1.00 0.00 C ATOM 439 O SER A 683 3.166 -7.072 5.177 1.00 0.00 O ATOM 440 CB SER A 683 2.068 -5.236 2.923 1.00 0.00 C ATOM 441 OG SER A 683 1.577 -3.975 2.486 1.00 0.00 O ATOM 0 H SER A 683 4.306 -6.188 2.567 1.00 0.00 H new ATOM 0 HA SER A 683 3.224 -3.978 4.277 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.448 -5.805 2.075 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.261 -5.821 3.364 1.00 0.00 H new ATOM 0 HG SER A 683 0.673 -4.084 2.123 1.00 0.00 H new ATOM 447 N LEU A 684 2.493 -5.285 6.265 1.00 0.00 N ATOM 448 CA LEU A 684 2.249 -6.080 7.502 1.00 0.00 C ATOM 449 C LEU A 684 1.216 -5.386 8.396 1.00 0.00 C ATOM 450 O LEU A 684 0.719 -4.324 8.077 1.00 0.00 O ATOM 451 CB LEU A 684 3.612 -6.157 8.199 1.00 0.00 C ATOM 452 CG LEU A 684 3.884 -4.855 8.958 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.308 -4.876 9.517 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.731 -3.669 8.004 1.00 0.00 C ATOM 0 H LEU A 684 2.286 -4.289 6.339 1.00 0.00 H new ATOM 0 HA LEU A 684 1.849 -7.070 7.282 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.630 -7.001 8.889 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.397 -6.330 7.463 1.00 0.00 H new ATOM 0 HG LEU A 684 3.173 -4.759 9.779 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.501 -3.949 10.057 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.420 -5.721 10.196 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.019 -4.973 8.697 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.924 -2.741 8.543 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.442 -3.767 7.184 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.717 -3.652 7.604 1.00 0.00 H new ATOM 466 N ALA A 685 0.893 -5.980 9.513 1.00 0.00 N ATOM 467 CA ALA A 685 -0.105 -5.356 10.430 1.00 0.00 C ATOM 468 C ALA A 685 0.446 -4.043 10.987 1.00 0.00 C ATOM 469 O ALA A 685 0.794 -3.943 12.147 1.00 0.00 O ATOM 470 CB ALA A 685 -0.304 -6.376 11.551 1.00 0.00 C ATOM 0 H ALA A 685 1.277 -6.870 9.831 1.00 0.00 H new ATOM 0 HA ALA A 685 -1.042 -5.120 9.926 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -1.027 -5.990 12.270 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.674 -7.311 11.131 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.647 -6.555 12.053 1.00 0.00 H new ATOM 476 N GLY A 686 0.530 -3.035 10.164 1.00 0.00 N ATOM 477 CA GLY A 686 1.060 -1.724 10.634 1.00 0.00 C ATOM 478 C GLY A 686 1.005 -0.718 9.484 1.00 0.00 C ATOM 479 O GLY A 686 0.789 0.460 9.685 1.00 0.00 O ATOM 0 H GLY A 686 0.253 -3.063 9.183 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.473 -1.362 11.478 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.086 -1.838 10.985 1.00 0.00 H new ATOM 483 N TRP A 687 1.196 -1.176 8.276 1.00 0.00 N ATOM 484 CA TRP A 687 1.150 -0.248 7.110 1.00 0.00 C ATOM 485 C TRP A 687 -0.284 -0.132 6.591 1.00 0.00 C ATOM 486 O TRP A 687 -0.522 -0.054 5.402 1.00 0.00 O ATOM 487 CB TRP A 687 2.049 -0.893 6.057 1.00 0.00 C ATOM 488 CG TRP A 687 3.479 -0.744 6.463 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.902 -0.378 7.696 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.679 -0.949 5.664 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.284 -0.344 7.702 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.810 -0.688 6.473 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.893 -1.331 4.327 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.108 -0.803 5.974 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.199 -1.448 3.822 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.303 -1.183 4.644 1.00 0.00 C ATOM 0 H TRP A 687 1.382 -2.152 8.047 1.00 0.00 H new ATOM 0 HA TRP A 687 1.481 0.759 7.366 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.799 -1.948 5.947 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.885 -0.424 5.087 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.264 -0.150 8.537 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.847 -0.095 8.516 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.049 -1.535 3.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.956 -0.600 6.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.353 -1.744 2.795 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.304 -1.273 4.249 1.00 0.00 H new ATOM 507 N GLU A 688 -1.241 -0.132 7.476 1.00 0.00 N ATOM 508 CA GLU A 688 -2.666 -0.033 7.035 1.00 0.00 C ATOM 509 C GLU A 688 -3.117 1.433 6.960 1.00 0.00 C ATOM 510 O GLU A 688 -3.703 1.839 5.977 1.00 0.00 O ATOM 511 CB GLU A 688 -3.506 -0.807 8.069 1.00 0.00 C ATOM 512 CG GLU A 688 -2.647 -1.855 8.788 1.00 0.00 C ATOM 513 CD GLU A 688 -3.556 -2.870 9.484 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.757 -2.795 9.284 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.036 -3.705 10.206 1.00 0.00 O ATOM 0 H GLU A 688 -1.102 -0.196 8.484 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.790 -0.453 6.037 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.927 -0.113 8.796 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.344 -1.295 7.572 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.999 -2.362 8.073 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.999 -1.371 9.518 1.00 0.00 H new ATOM 522 N PRO A 689 -2.836 2.193 7.996 1.00 0.00 N ATOM 523 CA PRO A 689 -3.233 3.619 8.015 1.00 0.00 C ATOM 524 C PRO A 689 -2.395 4.415 7.009 1.00 0.00 C ATOM 525 O PRO A 689 -2.591 5.599 6.823 1.00 0.00 O ATOM 526 CB PRO A 689 -2.898 4.042 9.449 1.00 0.00 C ATOM 527 CG PRO A 689 -2.309 2.830 10.194 1.00 0.00 C ATOM 528 CD PRO A 689 -2.121 1.686 9.190 1.00 0.00 C ATOM 0 HA PRO A 689 -4.276 3.788 7.746 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.184 4.866 9.443 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -3.794 4.400 9.957 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.355 3.093 10.651 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -2.974 2.521 11.000 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.068 1.496 8.983 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.548 0.752 9.554 1.00 0.00 H new ATOM 536 N SER A 690 -1.453 3.774 6.368 1.00 0.00 N ATOM 537 CA SER A 690 -0.593 4.496 5.390 1.00 0.00 C ATOM 538 C SER A 690 0.079 5.685 6.076 1.00 0.00 C ATOM 539 O SER A 690 0.097 6.786 5.560 1.00 0.00 O ATOM 540 CB SER A 690 -1.539 4.974 4.290 1.00 0.00 C ATOM 541 OG SER A 690 -2.070 6.244 4.644 1.00 0.00 O ATOM 0 H SER A 690 -1.244 2.782 6.481 1.00 0.00 H new ATOM 0 HA SER A 690 0.198 3.863 4.987 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.007 5.042 3.341 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.347 4.255 4.152 1.00 0.00 H new ATOM 0 HG SER A 690 -2.376 6.223 5.575 1.00 0.00 H new ATOM 547 N ASN A 691 0.629 5.474 7.243 1.00 0.00 N ATOM 548 CA ASN A 691 1.296 6.600 7.964 1.00 0.00 C ATOM 549 C ASN A 691 2.699 6.849 7.401 1.00 0.00 C ATOM 550 O ASN A 691 3.480 7.588 7.966 1.00 0.00 O ATOM 551 CB ASN A 691 1.375 6.151 9.424 1.00 0.00 C ATOM 552 CG ASN A 691 2.068 4.791 9.509 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.279 4.709 9.464 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.347 3.711 9.633 1.00 0.00 N ATOM 0 H ASN A 691 0.646 4.576 7.727 1.00 0.00 H new ATOM 0 HA ASN A 691 0.746 7.534 7.854 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.924 6.887 10.011 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.373 6.087 9.849 1.00 0.00 H new ATOM 0 HD21 ASN A 691 1.800 2.799 9.692 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.330 3.778 9.671 1.00 0.00 H new ATOM 561 N VAL A 692 3.025 6.244 6.290 1.00 0.00 N ATOM 562 CA VAL A 692 4.377 6.456 5.695 1.00 0.00 C ATOM 563 C VAL A 692 4.249 6.799 4.204 1.00 0.00 C ATOM 564 O VAL A 692 4.429 5.944 3.359 1.00 0.00 O ATOM 565 CB VAL A 692 5.103 5.125 5.880 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.450 4.933 7.357 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.197 3.982 5.422 1.00 0.00 C ATOM 0 H VAL A 692 2.415 5.613 5.770 1.00 0.00 H new ATOM 0 HA VAL A 692 4.913 7.280 6.166 1.00 0.00 H new ATOM 0 HB VAL A 692 6.018 5.127 5.287 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.968 3.983 7.489 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.095 5.747 7.688 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.535 4.932 7.949 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.715 3.032 5.554 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.283 3.982 6.015 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.947 4.116 4.370 1.00 0.00 H new ATOM 577 N PRO A 693 3.942 8.043 3.928 1.00 0.00 N ATOM 578 CA PRO A 693 3.789 8.501 2.525 1.00 0.00 C ATOM 579 C PRO A 693 5.097 8.316 1.751 1.00 0.00 C ATOM 580 O PRO A 693 5.110 8.285 0.536 1.00 0.00 O ATOM 581 CB PRO A 693 3.451 9.987 2.692 1.00 0.00 C ATOM 582 CG PRO A 693 3.416 10.323 4.195 1.00 0.00 C ATOM 583 CD PRO A 693 3.733 9.052 4.994 1.00 0.00 C ATOM 0 HA PRO A 693 3.035 7.949 1.964 1.00 0.00 H new ATOM 0 HB2 PRO A 693 4.194 10.602 2.185 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.487 10.209 2.233 1.00 0.00 H new ATOM 0 HG2 PRO A 693 4.142 11.103 4.424 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.435 10.708 4.473 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.620 9.175 5.615 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.914 8.776 5.658 1.00 0.00 H new ATOM 591 N ALA A 694 6.196 8.193 2.442 1.00 0.00 N ATOM 592 CA ALA A 694 7.501 8.009 1.744 1.00 0.00 C ATOM 593 C ALA A 694 7.431 6.809 0.796 1.00 0.00 C ATOM 594 O ALA A 694 8.115 6.758 -0.208 1.00 0.00 O ATOM 595 CB ALA A 694 8.515 7.752 2.858 1.00 0.00 C ATOM 0 H ALA A 694 6.248 8.212 3.461 1.00 0.00 H new ATOM 0 HA ALA A 694 7.770 8.875 1.140 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.504 7.606 2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.538 8.607 3.533 1.00 0.00 H new ATOM 0 HB3 ALA A 694 8.227 6.859 3.413 1.00 0.00 H new ATOM 601 N LEU A 695 6.615 5.840 1.107 1.00 0.00 N ATOM 602 CA LEU A 695 6.512 4.643 0.222 1.00 0.00 C ATOM 603 C LEU A 695 5.046 4.236 0.015 1.00 0.00 C ATOM 604 O LEU A 695 4.744 3.340 -0.747 1.00 0.00 O ATOM 605 CB LEU A 695 7.336 3.551 0.939 1.00 0.00 C ATOM 606 CG LEU A 695 6.461 2.590 1.769 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.456 3.359 2.630 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.712 1.634 0.839 1.00 0.00 C ATOM 0 H LEU A 695 6.016 5.824 1.933 1.00 0.00 H new ATOM 0 HA LEU A 695 6.895 4.828 -0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.894 2.979 0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 695 8.068 4.025 1.593 1.00 0.00 H new ATOM 0 HG LEU A 695 7.117 2.023 2.430 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.854 2.654 3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.992 4.018 3.313 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.806 3.953 1.988 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.096 0.958 1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.076 2.207 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.430 1.055 0.258 1.00 0.00 H new ATOM 620 N TRP A 696 4.130 4.892 0.677 1.00 0.00 N ATOM 621 CA TRP A 696 2.695 4.528 0.505 1.00 0.00 C ATOM 622 C TRP A 696 1.890 5.719 -0.017 1.00 0.00 C ATOM 623 O TRP A 696 1.821 6.759 0.606 1.00 0.00 O ATOM 624 CB TRP A 696 2.214 4.136 1.901 1.00 0.00 C ATOM 625 CG TRP A 696 2.271 2.650 2.050 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.714 1.998 3.149 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.884 1.623 1.091 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.624 0.636 2.925 1.00 0.00 N ATOM 629 CE2 TRP A 696 2.118 0.354 1.672 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.358 1.667 -0.213 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.842 -0.828 0.984 1.00 0.00 C ATOM 632 CZ3 TRP A 696 1.079 0.479 -0.908 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.320 -0.766 -0.310 1.00 0.00 C ATOM 0 H TRP A 696 4.312 5.659 1.325 1.00 0.00 H new ATOM 0 HA TRP A 696 2.567 3.722 -0.218 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.837 4.612 2.659 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.195 4.489 2.058 1.00 0.00 H new ATOM 0 HD1 TRP A 696 3.078 2.464 4.053 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.898 -0.074 3.604 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.167 2.621 -0.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 2.031 -1.784 1.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.676 0.525 -1.909 1.00 0.00 H new ATOM 0 HH2 TRP A 696 1.102 -1.676 -0.849 1.00 0.00 H new ATOM 644 N GLN A 697 1.266 5.564 -1.151 1.00 0.00 N ATOM 645 CA GLN A 697 0.448 6.673 -1.713 1.00 0.00 C ATOM 646 C GLN A 697 -1.016 6.235 -1.777 1.00 0.00 C ATOM 647 O GLN A 697 -1.316 5.058 -1.793 1.00 0.00 O ATOM 648 CB GLN A 697 1.003 6.906 -3.117 1.00 0.00 C ATOM 649 CG GLN A 697 0.179 7.990 -3.816 1.00 0.00 C ATOM 650 CD GLN A 697 0.408 7.913 -5.326 1.00 0.00 C ATOM 651 OE1 GLN A 697 1.500 7.631 -5.773 1.00 0.00 O ATOM 652 NE2 GLN A 697 -0.587 8.152 -6.137 1.00 0.00 N ATOM 0 H GLN A 697 1.288 4.714 -1.714 1.00 0.00 H new ATOM 0 HA GLN A 697 0.494 7.580 -1.111 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.049 7.208 -3.061 1.00 0.00 H new ATOM 0 HB3 GLN A 697 0.969 5.980 -3.692 1.00 0.00 H new ATOM 0 HG2 GLN A 697 -0.879 7.858 -3.591 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.464 8.974 -3.444 1.00 0.00 H new ATOM 0 HE21 GLN A 697 -1.505 8.389 -5.762 1.00 0.00 H new ATOM 0 HE22 GLN A 697 -0.446 8.102 -7.146 1.00 0.00 H new ATOM 661 N LEU A 698 -1.934 7.161 -1.813 1.00 0.00 N ATOM 662 CA LEU A 698 -3.369 6.764 -1.875 1.00 0.00 C ATOM 663 C LEU A 698 -4.145 7.691 -2.817 1.00 0.00 C ATOM 664 O LEU A 698 -3.681 8.752 -3.184 1.00 0.00 O ATOM 665 CB LEU A 698 -3.879 6.880 -0.431 1.00 0.00 C ATOM 666 CG LEU A 698 -4.329 8.314 -0.138 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.815 8.458 -0.473 1.00 0.00 C ATOM 668 CD2 LEU A 698 -4.109 8.624 1.344 1.00 0.00 C ATOM 0 H LEU A 698 -1.756 8.165 -1.802 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.502 5.755 -2.266 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.710 6.192 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.091 6.590 0.264 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.749 9.009 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.138 9.478 -0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.973 8.235 -1.528 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.394 7.763 0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.429 9.645 1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.690 7.930 1.951 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -3.051 8.519 1.585 1.00 0.00 H new ATOM 680 N GLN A 699 -5.324 7.292 -3.206 1.00 0.00 N ATOM 681 CA GLN A 699 -6.139 8.143 -4.123 1.00 0.00 C ATOM 682 C GLN A 699 -7.612 7.733 -4.049 1.00 0.00 C ATOM 683 CB GLN A 699 -5.576 7.882 -5.522 1.00 0.00 C ATOM 684 CG GLN A 699 -5.319 6.385 -5.703 1.00 0.00 C ATOM 685 CD GLN A 699 -3.910 6.047 -5.213 1.00 0.00 C ATOM 686 OE1 GLN A 699 -3.727 4.988 -4.472 1.00 0.00 O flip ATOM 687 NE2 GLN A 699 -2.966 6.754 -5.507 1.00 0.00 N flip ATOM 0 H GLN A 699 -5.760 6.413 -2.929 1.00 0.00 H new ATOM 0 HA GLN A 699 -6.088 9.199 -3.859 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -6.277 8.235 -6.278 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.650 8.439 -5.662 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -6.057 5.808 -5.146 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -5.426 6.111 -6.753 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -3.109 7.581 -6.086 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -2.030 6.520 -5.175 1.00 0.00 H new