USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=12 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 675 TYR OH : rot -23:sc= 0.107 USER MOD Set 1.2: A 690 SER OG : rot -52:sc= 0.0682 USER MOD Single : A 657 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.33) USER MOD Single : A 659 ASN : amide:sc= -1.99! C(o=-2!,f=-6.2!) USER MOD Single : A 660 THR OG1 : rot 107:sc= 0.545 USER MOD Single : A 662 TYR OH : rot 32:sc= 0.586 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0 USER MOD Single : A 666 GLN : amide:sc= 0.203 K(o=0.2,f=-2.5!) USER MOD Single : A 669 THR OG1 : rot 32:sc= 0.432 USER MOD Single : A 674 THR OG1 : rot 44:sc= 0.151 USER MOD Single : A 676 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0113) USER MOD Single : A 677 CYS SG : rot 49:sc= 0.828 USER MOD Single : A 679 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 HIS : no HD1:sc= -5.42! C(o=-5.4!,f=-5.8!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -133:sc= 0.722 USER MOD Single : A 691 ASN : amide:sc= -2.4 K(o=-2.4,f=-5.9!) USER MOD Single : A 697 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 699 GLN :FLIP amide:sc= -1.09 F(o=-1.8!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -4.975 -4.882 -0.817 1.00 0.00 N ATOM 11 CA TRP A 656 -3.749 -4.929 0.031 1.00 0.00 C ATOM 12 C TRP A 656 -3.670 -6.267 0.771 1.00 0.00 C ATOM 13 O TRP A 656 -4.558 -6.628 1.518 1.00 0.00 O ATOM 14 CB TRP A 656 -3.905 -3.776 1.024 1.00 0.00 C ATOM 15 CG TRP A 656 -2.727 -3.748 1.945 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.502 -3.269 1.626 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.639 -4.206 3.326 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.669 -3.405 2.722 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.323 -3.978 3.793 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.563 -4.793 4.210 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -0.938 -4.319 5.090 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.178 -5.137 5.516 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.868 -4.901 5.955 1.00 0.00 C ATOM 0 HA TRP A 656 -2.837 -4.836 -0.559 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.984 -2.830 0.489 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.825 -3.897 1.596 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.221 -2.849 0.672 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.309 -3.117 2.736 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.575 -4.980 3.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 0.073 -4.134 5.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -3.896 -5.586 6.186 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.578 -5.169 6.960 1.00 0.00 H new ATOM 34 N GLN A 657 -2.612 -7.004 0.569 1.00 0.00 N ATOM 35 CA GLN A 657 -2.474 -8.319 1.260 1.00 0.00 C ATOM 36 C GLN A 657 -1.476 -8.204 2.415 1.00 0.00 C ATOM 37 O GLN A 657 -0.299 -7.986 2.211 1.00 0.00 O ATOM 38 CB GLN A 657 -1.947 -9.275 0.190 1.00 0.00 C ATOM 39 CG GLN A 657 -2.954 -9.363 -0.959 1.00 0.00 C ATOM 40 CD GLN A 657 -4.345 -9.648 -0.394 1.00 0.00 C ATOM 41 OE1 GLN A 657 -5.207 -8.791 -0.407 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.604 -10.824 0.107 1.00 0.00 N ATOM 0 H GLN A 657 -1.837 -6.753 -0.045 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.416 -8.664 1.686 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -0.984 -8.925 -0.183 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.783 -10.263 0.620 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -2.962 -8.430 -1.522 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -2.663 -10.151 -1.653 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -3.881 -11.544 0.118 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -5.529 -11.024 0.487 1.00 0.00 H new ATOM 51 N VAL A 658 -1.936 -8.352 3.628 1.00 0.00 N ATOM 52 CA VAL A 658 -1.007 -8.251 4.790 1.00 0.00 C ATOM 53 C VAL A 658 0.134 -9.260 4.641 1.00 0.00 C ATOM 54 O VAL A 658 0.007 -10.261 3.966 1.00 0.00 O ATOM 55 CB VAL A 658 -1.861 -8.584 6.014 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.464 -9.981 5.853 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.987 -8.548 7.269 1.00 0.00 C ATOM 0 H VAL A 658 -2.911 -8.538 3.864 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.552 -7.264 4.870 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.663 -7.852 6.107 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.072 -10.217 6.726 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.087 -10.008 4.959 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.663 -10.714 5.760 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.594 -8.785 8.142 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -0.185 -9.280 7.175 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.558 -7.553 7.385 1.00 0.00 H new ATOM 67 N ASN A 659 1.249 -9.000 5.264 1.00 0.00 N ATOM 68 CA ASN A 659 2.402 -9.939 5.158 1.00 0.00 C ATOM 69 C ASN A 659 2.691 -10.255 3.688 1.00 0.00 C ATOM 70 O ASN A 659 2.645 -11.394 3.268 1.00 0.00 O ATOM 71 CB ASN A 659 1.955 -11.197 5.903 1.00 0.00 C ATOM 72 CG ASN A 659 2.046 -10.957 7.410 1.00 0.00 C ATOM 73 OD1 ASN A 659 1.693 -9.897 7.891 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.507 -11.902 8.183 1.00 0.00 N ATOM 0 H ASN A 659 1.413 -8.177 5.843 1.00 0.00 H new ATOM 0 HA ASN A 659 3.318 -9.522 5.577 1.00 0.00 H new ATOM 0 HB2 ASN A 659 0.932 -11.452 5.626 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.582 -12.042 5.620 1.00 0.00 H new ATOM 0 HD21 ASN A 659 2.571 -11.751 9.190 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.803 -12.791 7.780 1.00 0.00 H new ATOM 81 N THR A 660 2.984 -9.255 2.903 1.00 0.00 N ATOM 82 CA THR A 660 3.273 -9.498 1.461 1.00 0.00 C ATOM 83 C THR A 660 4.418 -8.600 0.984 1.00 0.00 C ATOM 84 O THR A 660 4.735 -7.602 1.600 1.00 0.00 O ATOM 85 CB THR A 660 1.974 -9.141 0.736 1.00 0.00 C ATOM 86 OG1 THR A 660 0.974 -10.096 1.064 1.00 0.00 O ATOM 87 CG2 THR A 660 2.211 -9.147 -0.775 1.00 0.00 C ATOM 0 H THR A 660 3.036 -8.280 3.198 1.00 0.00 H new ATOM 0 HA THR A 660 3.582 -10.526 1.271 1.00 0.00 H new ATOM 0 HB THR A 660 1.646 -8.149 1.045 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.322 -9.691 1.673 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.284 -8.892 -1.290 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.978 -8.415 -1.026 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.539 -10.138 -1.088 1.00 0.00 H new ATOM 95 N ALA A 661 5.037 -8.944 -0.114 1.00 0.00 N ATOM 96 CA ALA A 661 6.155 -8.107 -0.635 1.00 0.00 C ATOM 97 C ALA A 661 5.677 -7.289 -1.839 1.00 0.00 C ATOM 98 O ALA A 661 5.139 -7.823 -2.789 1.00 0.00 O ATOM 99 CB ALA A 661 7.234 -9.104 -1.057 1.00 0.00 C ATOM 0 H ALA A 661 4.816 -9.769 -0.672 1.00 0.00 H new ATOM 0 HA ALA A 661 6.526 -7.399 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.094 -8.564 -1.453 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.542 -9.694 -0.194 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.836 -9.767 -1.826 1.00 0.00 H new ATOM 105 N TYR A 662 5.864 -5.998 -1.806 1.00 0.00 N ATOM 106 CA TYR A 662 5.413 -5.151 -2.948 1.00 0.00 C ATOM 107 C TYR A 662 6.598 -4.392 -3.552 1.00 0.00 C ATOM 108 O TYR A 662 7.536 -4.038 -2.866 1.00 0.00 O ATOM 109 CB TYR A 662 4.407 -4.173 -2.341 1.00 0.00 C ATOM 110 CG TYR A 662 3.101 -4.886 -2.088 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.526 -5.670 -3.095 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.465 -4.762 -0.847 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.315 -6.333 -2.860 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.254 -5.424 -0.611 1.00 0.00 C ATOM 115 CZ TYR A 662 0.679 -6.209 -1.618 1.00 0.00 C ATOM 116 OH TYR A 662 -0.515 -6.862 -1.386 1.00 0.00 O ATOM 0 H TYR A 662 6.309 -5.493 -1.039 1.00 0.00 H new ATOM 0 HA TYR A 662 4.976 -5.744 -3.751 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.797 -3.765 -1.409 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.249 -3.332 -3.016 1.00 0.00 H new ATOM 0 HD1 TYR A 662 3.016 -5.764 -4.053 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.909 -4.155 -0.071 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.872 -6.940 -3.636 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.764 -5.329 0.347 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.533 -7.700 -1.893 1.00 0.00 H new ATOM 126 N THR A 663 6.558 -4.137 -4.831 1.00 0.00 N ATOM 127 CA THR A 663 7.676 -3.396 -5.482 1.00 0.00 C ATOM 128 C THR A 663 7.285 -1.929 -5.683 1.00 0.00 C ATOM 129 O THR A 663 6.122 -1.577 -5.642 1.00 0.00 O ATOM 130 CB THR A 663 7.880 -4.087 -6.831 1.00 0.00 C ATOM 131 OG1 THR A 663 6.727 -3.896 -7.638 1.00 0.00 O ATOM 132 CG2 THR A 663 8.108 -5.585 -6.612 1.00 0.00 C ATOM 0 H THR A 663 5.798 -4.410 -5.454 1.00 0.00 H new ATOM 0 HA THR A 663 8.585 -3.405 -4.881 1.00 0.00 H new ATOM 0 HB THR A 663 8.749 -3.659 -7.330 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.857 -4.337 -8.504 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.253 -6.075 -7.575 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.993 -5.732 -5.993 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.240 -6.016 -6.112 1.00 0.00 H new ATOM 140 N ALA A 664 8.243 -1.072 -5.900 1.00 0.00 N ATOM 141 CA ALA A 664 7.923 0.371 -6.102 1.00 0.00 C ATOM 142 C ALA A 664 6.979 0.544 -7.296 1.00 0.00 C ATOM 143 O ALA A 664 7.370 0.388 -8.435 1.00 0.00 O ATOM 144 CB ALA A 664 9.267 1.041 -6.385 1.00 0.00 C ATOM 0 H ALA A 664 9.234 -1.307 -5.946 1.00 0.00 H new ATOM 0 HA ALA A 664 7.424 0.805 -5.236 1.00 0.00 H new ATOM 0 HB1 ALA A 664 9.115 2.108 -6.545 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.933 0.893 -5.535 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.713 0.600 -7.277 1.00 0.00 H new ATOM 150 N GLY A 665 5.739 0.869 -7.047 1.00 0.00 N ATOM 151 CA GLY A 665 4.779 1.055 -8.173 1.00 0.00 C ATOM 152 C GLY A 665 3.687 -0.014 -8.106 1.00 0.00 C ATOM 153 O GLY A 665 3.089 -0.363 -9.104 1.00 0.00 O ATOM 0 H GLY A 665 5.350 1.013 -6.115 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.332 2.048 -8.122 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.305 0.991 -9.126 1.00 0.00 H new ATOM 157 N GLN A 666 3.417 -0.536 -6.940 1.00 0.00 N ATOM 158 CA GLN A 666 2.358 -1.580 -6.821 1.00 0.00 C ATOM 159 C GLN A 666 1.004 -0.924 -6.536 1.00 0.00 C ATOM 160 O GLN A 666 0.896 0.284 -6.455 1.00 0.00 O ATOM 161 CB GLN A 666 2.791 -2.459 -5.648 1.00 0.00 C ATOM 162 CG GLN A 666 3.127 -3.862 -6.157 1.00 0.00 C ATOM 163 CD GLN A 666 1.833 -4.616 -6.472 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.865 -4.515 -5.745 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.775 -5.374 -7.533 1.00 0.00 N ATOM 0 H GLN A 666 3.882 -0.286 -6.067 1.00 0.00 H new ATOM 0 HA GLN A 666 2.244 -2.160 -7.737 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.659 -2.023 -5.154 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.995 -2.511 -4.906 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.749 -3.797 -7.050 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.703 -4.404 -5.407 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.587 -5.459 -8.144 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.917 -5.881 -7.751 1.00 0.00 H new ATOM 174 N LEU A 667 -0.029 -1.708 -6.389 1.00 0.00 N ATOM 175 CA LEU A 667 -1.374 -1.122 -6.116 1.00 0.00 C ATOM 176 C LEU A 667 -2.121 -1.949 -5.064 1.00 0.00 C ATOM 177 O LEU A 667 -2.274 -3.147 -5.196 1.00 0.00 O ATOM 178 CB LEU A 667 -2.106 -1.182 -7.456 1.00 0.00 C ATOM 179 CG LEU A 667 -2.624 0.208 -7.820 1.00 0.00 C ATOM 180 CD1 LEU A 667 -2.228 0.538 -9.261 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.148 0.231 -7.696 1.00 0.00 C ATOM 0 H LEU A 667 -0.001 -2.726 -6.446 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.306 -0.107 -5.726 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.434 -1.545 -8.233 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.936 -1.886 -7.397 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.191 0.946 -7.144 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -2.597 1.530 -9.522 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -1.142 0.519 -9.353 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -2.662 -0.200 -9.936 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.519 1.222 -7.955 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.579 -0.507 -8.373 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -4.433 -0.006 -6.671 1.00 0.00 H new ATOM 193 N VAL A 668 -2.596 -1.316 -4.025 1.00 0.00 N ATOM 194 CA VAL A 668 -3.342 -2.064 -2.972 1.00 0.00 C ATOM 195 C VAL A 668 -4.583 -1.271 -2.546 1.00 0.00 C ATOM 196 O VAL A 668 -4.645 -0.068 -2.704 1.00 0.00 O ATOM 197 CB VAL A 668 -2.360 -2.208 -1.803 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.972 -2.571 -2.337 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.278 -0.888 -1.031 1.00 0.00 C ATOM 0 H VAL A 668 -2.500 -0.314 -3.860 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.690 -3.036 -3.323 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.711 -2.996 -1.137 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.277 -2.673 -1.504 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.027 -3.514 -2.881 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.623 -1.785 -3.007 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.579 -0.995 -0.201 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.932 -0.098 -1.697 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.264 -0.631 -0.644 1.00 0.00 H new ATOM 209 N THR A 669 -5.570 -1.932 -2.007 1.00 0.00 N ATOM 210 CA THR A 669 -6.800 -1.209 -1.574 1.00 0.00 C ATOM 211 C THR A 669 -7.313 -1.779 -0.248 1.00 0.00 C ATOM 212 O THR A 669 -7.557 -2.964 -0.126 1.00 0.00 O ATOM 213 CB THR A 669 -7.816 -1.447 -2.693 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.979 -2.844 -2.894 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.313 -0.799 -3.985 1.00 0.00 C ATOM 0 H THR A 669 -5.579 -2.939 -1.848 1.00 0.00 H new ATOM 0 HA THR A 669 -6.618 -0.147 -1.410 1.00 0.00 H new ATOM 0 HB THR A 669 -8.773 -1.006 -2.416 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.855 -3.314 -2.043 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.036 -0.968 -4.783 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.188 0.273 -3.830 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.356 -1.239 -4.264 1.00 0.00 H new ATOM 287 N THR A 674 -7.791 3.556 -1.577 1.00 0.00 N ATOM 288 CA THR A 674 -6.924 3.223 -2.743 1.00 0.00 C ATOM 289 C THR A 674 -5.478 3.639 -2.457 1.00 0.00 C ATOM 290 O THR A 674 -5.213 4.753 -2.043 1.00 0.00 O ATOM 291 CB THR A 674 -7.495 4.035 -3.905 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.827 3.616 -4.164 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.637 3.813 -5.152 1.00 0.00 C ATOM 0 HA THR A 674 -6.912 2.155 -2.960 1.00 0.00 H new ATOM 0 HB THR A 674 -7.491 5.094 -3.647 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.309 3.516 -3.317 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.044 4.392 -5.981 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.615 4.134 -4.952 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.640 2.755 -5.412 1.00 0.00 H new ATOM 301 N TYR A 675 -4.542 2.753 -2.670 1.00 0.00 N ATOM 302 CA TYR A 675 -3.115 3.099 -2.403 1.00 0.00 C ATOM 303 C TYR A 675 -2.224 2.675 -3.574 1.00 0.00 C ATOM 304 O TYR A 675 -2.577 1.817 -4.360 1.00 0.00 O ATOM 305 CB TYR A 675 -2.751 2.310 -1.147 1.00 0.00 C ATOM 306 CG TYR A 675 -3.302 3.020 0.064 1.00 0.00 C ATOM 307 CD1 TYR A 675 -2.571 4.049 0.664 1.00 0.00 C ATOM 308 CD2 TYR A 675 -4.547 2.651 0.583 1.00 0.00 C ATOM 309 CE1 TYR A 675 -3.085 4.710 1.786 1.00 0.00 C ATOM 310 CE2 TYR A 675 -5.061 3.310 1.705 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.331 4.341 2.306 1.00 0.00 C ATOM 312 OH TYR A 675 -4.836 4.993 3.412 1.00 0.00 O ATOM 0 H TYR A 675 -4.703 1.807 -3.016 1.00 0.00 H new ATOM 0 HA TYR A 675 -2.973 4.172 -2.276 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.157 1.300 -1.207 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.668 2.213 -1.065 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -1.610 4.334 0.262 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -5.112 1.857 0.117 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -2.520 5.505 2.250 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -6.021 3.023 2.107 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.100 5.390 3.922 1.00 0.00 H new ATOM 322 N LYS A 676 -1.068 3.270 -3.690 1.00 0.00 N ATOM 323 CA LYS A 676 -0.146 2.904 -4.802 1.00 0.00 C ATOM 324 C LYS A 676 1.278 2.735 -4.266 1.00 0.00 C ATOM 325 O LYS A 676 1.993 3.697 -4.058 1.00 0.00 O ATOM 326 CB LYS A 676 -0.214 4.078 -5.781 1.00 0.00 C ATOM 327 CG LYS A 676 -0.989 3.659 -7.031 1.00 0.00 C ATOM 328 CD LYS A 676 -2.385 4.286 -7.001 1.00 0.00 C ATOM 329 CE LYS A 676 -2.561 5.202 -8.214 1.00 0.00 C ATOM 330 NZ LYS A 676 -2.815 4.283 -9.360 1.00 0.00 N ATOM 0 H LYS A 676 -0.722 3.995 -3.061 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.424 1.964 -5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.700 4.931 -5.308 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.792 4.396 -6.054 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.455 3.977 -7.926 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -1.068 2.573 -7.076 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.146 3.505 -7.008 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.520 4.854 -6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -3.393 5.892 -8.070 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -1.670 5.807 -8.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -3.030 4.841 -10.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.971 3.700 -9.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -3.622 3.666 -9.138 1.00 0.00 H new ATOM 344 N CYS A 677 1.694 1.519 -4.037 1.00 0.00 N ATOM 345 CA CYS A 677 3.071 1.287 -3.515 1.00 0.00 C ATOM 346 C CYS A 677 4.088 2.034 -4.380 1.00 0.00 C ATOM 347 O CYS A 677 4.021 2.007 -5.594 1.00 0.00 O ATOM 348 CB CYS A 677 3.282 -0.223 -3.615 1.00 0.00 C ATOM 349 SG CYS A 677 3.250 -0.949 -1.957 1.00 0.00 S ATOM 0 H CYS A 677 1.140 0.676 -4.189 1.00 0.00 H new ATOM 0 HA CYS A 677 3.197 1.646 -2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.504 -0.669 -4.234 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.235 -0.436 -4.099 1.00 0.00 H new ATOM 0 HG CYS A 677 2.204 -0.520 -1.315 1.00 0.00 H new ATOM 355 N LEU A 678 5.024 2.712 -3.771 1.00 0.00 N ATOM 356 CA LEU A 678 6.031 3.468 -4.571 1.00 0.00 C ATOM 357 C LEU A 678 7.453 3.003 -4.242 1.00 0.00 C ATOM 358 O LEU A 678 8.417 3.515 -4.777 1.00 0.00 O ATOM 359 CB LEU A 678 5.839 4.928 -4.160 1.00 0.00 C ATOM 360 CG LEU A 678 5.567 5.779 -5.401 1.00 0.00 C ATOM 361 CD1 LEU A 678 4.521 6.844 -5.072 1.00 0.00 C ATOM 362 CD2 LEU A 678 6.864 6.459 -5.842 1.00 0.00 C ATOM 0 H LEU A 678 5.135 2.775 -2.759 1.00 0.00 H new ATOM 0 HA LEU A 678 5.897 3.316 -5.642 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.008 5.013 -3.459 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.728 5.291 -3.645 1.00 0.00 H new ATOM 0 HG LEU A 678 5.195 5.143 -6.204 1.00 0.00 H new ATOM 0 HD11 LEU A 678 4.328 7.450 -5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 678 3.597 6.361 -4.754 1.00 0.00 H new ATOM 0 HD13 LEU A 678 4.891 7.482 -4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 678 6.674 7.067 -6.727 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.233 7.095 -5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.611 5.701 -6.077 1.00 0.00 H new ATOM 374 N GLN A 679 7.601 2.043 -3.370 1.00 0.00 N ATOM 375 CA GLN A 679 8.974 1.568 -3.025 1.00 0.00 C ATOM 376 C GLN A 679 8.951 0.089 -2.616 1.00 0.00 C ATOM 377 O GLN A 679 7.985 -0.380 -2.049 1.00 0.00 O ATOM 378 CB GLN A 679 9.412 2.441 -1.851 1.00 0.00 C ATOM 379 CG GLN A 679 10.066 3.717 -2.384 1.00 0.00 C ATOM 380 CD GLN A 679 11.240 4.106 -1.483 1.00 0.00 C ATOM 381 OE1 GLN A 679 11.047 4.497 -0.349 1.00 0.00 O ATOM 382 NE2 GLN A 679 12.458 4.015 -1.944 1.00 0.00 N ATOM 0 H GLN A 679 6.839 1.570 -2.885 1.00 0.00 H new ATOM 0 HA GLN A 679 9.656 1.646 -3.872 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.553 2.692 -1.229 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.114 1.896 -1.220 1.00 0.00 H new ATOM 0 HG2 GLN A 679 10.414 3.560 -3.405 1.00 0.00 H new ATOM 0 HG3 GLN A 679 9.336 4.526 -2.417 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.620 3.687 -2.896 1.00 0.00 H new ATOM 0 HE22 GLN A 679 13.248 4.272 -1.352 1.00 0.00 H new ATOM 391 N PRO A 680 10.028 -0.603 -2.915 1.00 0.00 N ATOM 392 CA PRO A 680 10.137 -2.041 -2.569 1.00 0.00 C ATOM 393 C PRO A 680 10.060 -2.234 -1.051 1.00 0.00 C ATOM 394 O PRO A 680 11.030 -2.051 -0.344 1.00 0.00 O ATOM 395 CB PRO A 680 11.527 -2.411 -3.097 1.00 0.00 C ATOM 396 CG PRO A 680 12.167 -1.161 -3.731 1.00 0.00 C ATOM 397 CD PRO A 680 11.185 0.011 -3.609 1.00 0.00 C ATOM 0 HA PRO A 680 9.340 -2.654 -2.989 1.00 0.00 H new ATOM 0 HB2 PRO A 680 12.152 -2.784 -2.286 1.00 0.00 H new ATOM 0 HB3 PRO A 680 11.450 -3.210 -3.834 1.00 0.00 H new ATOM 0 HG2 PRO A 680 13.105 -0.922 -3.230 1.00 0.00 H new ATOM 0 HG3 PRO A 680 12.404 -1.348 -4.778 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.609 0.836 -3.037 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.907 0.409 -4.585 1.00 0.00 H new ATOM 405 N HIS A 681 8.916 -2.602 -0.547 1.00 0.00 N ATOM 406 CA HIS A 681 8.783 -2.805 0.924 1.00 0.00 C ATOM 407 C HIS A 681 7.781 -3.925 1.218 1.00 0.00 C ATOM 408 O HIS A 681 7.028 -4.338 0.358 1.00 0.00 O ATOM 409 CB HIS A 681 8.274 -1.468 1.464 1.00 0.00 C ATOM 410 CG HIS A 681 9.388 -0.458 1.422 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.682 -0.769 1.810 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.420 0.859 1.036 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.431 0.337 1.650 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.710 1.360 1.181 1.00 0.00 N ATOM 0 H HIS A 681 8.068 -2.771 -1.088 1.00 0.00 H new ATOM 0 HA HIS A 681 9.725 -3.098 1.387 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.430 -1.120 0.869 1.00 0.00 H new ATOM 0 HB3 HIS A 681 7.915 -1.588 2.486 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.572 1.421 0.674 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.486 0.392 1.873 1.00 0.00 H new ATOM 0 HE2 HIS A 681 11.035 2.304 0.974 1.00 0.00 H new ATOM 422 N THR A 682 7.769 -4.421 2.425 1.00 0.00 N ATOM 423 CA THR A 682 6.819 -5.518 2.771 1.00 0.00 C ATOM 424 C THR A 682 5.658 -4.977 3.610 1.00 0.00 C ATOM 425 O THR A 682 5.849 -4.209 4.531 1.00 0.00 O ATOM 426 CB THR A 682 7.645 -6.513 3.586 1.00 0.00 C ATOM 427 OG1 THR A 682 8.634 -7.102 2.754 1.00 0.00 O ATOM 428 CG2 THR A 682 6.728 -7.604 4.143 1.00 0.00 C ATOM 0 H THR A 682 8.375 -4.115 3.186 1.00 0.00 H new ATOM 0 HA THR A 682 6.381 -5.975 1.884 1.00 0.00 H new ATOM 0 HB THR A 682 8.130 -5.992 4.411 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.165 -7.739 3.277 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.318 -8.313 4.724 1.00 0.00 H new ATOM 0 HG22 THR A 682 5.971 -7.151 4.783 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.241 -8.126 3.319 1.00 0.00 H new ATOM 436 N SER A 683 4.455 -5.380 3.302 1.00 0.00 N ATOM 437 CA SER A 683 3.282 -4.897 4.086 1.00 0.00 C ATOM 438 C SER A 683 3.017 -5.842 5.260 1.00 0.00 C ATOM 439 O SER A 683 3.221 -7.036 5.165 1.00 0.00 O ATOM 440 CB SER A 683 2.112 -4.922 3.103 1.00 0.00 C ATOM 441 OG SER A 683 2.102 -6.165 2.415 1.00 0.00 O ATOM 0 H SER A 683 4.234 -6.023 2.542 1.00 0.00 H new ATOM 0 HA SER A 683 3.440 -3.902 4.503 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.172 -4.781 3.636 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.202 -4.101 2.392 1.00 0.00 H new ATOM 0 HG SER A 683 1.992 -6.006 1.454 1.00 0.00 H new ATOM 447 N LEU A 684 2.567 -5.318 6.368 1.00 0.00 N ATOM 448 CA LEU A 684 2.292 -6.193 7.547 1.00 0.00 C ATOM 449 C LEU A 684 1.308 -5.509 8.501 1.00 0.00 C ATOM 450 O LEU A 684 0.868 -4.401 8.265 1.00 0.00 O ATOM 451 CB LEU A 684 3.655 -6.394 8.220 1.00 0.00 C ATOM 452 CG LEU A 684 4.001 -5.172 9.075 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.384 -5.357 9.699 1.00 0.00 C ATOM 454 CD2 LEU A 684 4.000 -3.919 8.198 1.00 0.00 C ATOM 0 H LEU A 684 2.378 -4.326 6.509 1.00 0.00 H new ATOM 0 HA LEU A 684 1.839 -7.142 7.260 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.635 -7.289 8.842 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.424 -6.549 7.463 1.00 0.00 H new ATOM 0 HG LEU A 684 3.259 -5.063 9.866 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.628 -4.486 10.307 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.384 -6.249 10.326 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.127 -5.468 8.910 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.246 -3.049 8.806 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.740 -4.029 7.406 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.013 -3.785 7.756 1.00 0.00 H new ATOM 466 N ALA A 685 0.965 -6.162 9.578 1.00 0.00 N ATOM 467 CA ALA A 685 0.014 -5.548 10.549 1.00 0.00 C ATOM 468 C ALA A 685 0.595 -4.243 11.096 1.00 0.00 C ATOM 469 O ALA A 685 1.116 -4.193 12.192 1.00 0.00 O ATOM 470 CB ALA A 685 -0.137 -6.581 11.666 1.00 0.00 C ATOM 0 H ALA A 685 1.301 -7.092 9.827 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.945 -5.303 10.093 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.824 -6.201 12.422 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.530 -7.510 11.252 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.835 -6.769 12.121 1.00 0.00 H new ATOM 476 N GLY A 686 0.514 -3.188 10.334 1.00 0.00 N ATOM 477 CA GLY A 686 1.063 -1.885 10.800 1.00 0.00 C ATOM 478 C GLY A 686 1.026 -0.881 9.648 1.00 0.00 C ATOM 479 O GLY A 686 0.662 0.264 9.821 1.00 0.00 O ATOM 0 H GLY A 686 0.090 -3.172 9.406 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.480 -1.512 11.642 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.086 -2.014 11.153 1.00 0.00 H new ATOM 483 N TRP A 687 1.397 -1.303 8.469 1.00 0.00 N ATOM 484 CA TRP A 687 1.379 -0.366 7.309 1.00 0.00 C ATOM 485 C TRP A 687 0.013 -0.412 6.622 1.00 0.00 C ATOM 486 O TRP A 687 -0.090 -0.337 5.413 1.00 0.00 O ATOM 487 CB TRP A 687 2.472 -0.874 6.370 1.00 0.00 C ATOM 488 CG TRP A 687 3.812 -0.623 6.983 1.00 0.00 C ATOM 489 CD1 TRP A 687 4.021 -0.012 8.173 1.00 0.00 C ATOM 490 CD2 TRP A 687 5.128 -0.965 6.462 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.382 0.043 8.414 1.00 0.00 N ATOM 492 CE2 TRP A 687 6.107 -0.531 7.388 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.564 -1.601 5.287 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.469 -0.723 7.157 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.934 -1.797 5.050 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.884 -1.358 5.983 1.00 0.00 C ATOM 0 H TRP A 687 1.710 -2.251 8.260 1.00 0.00 H new ATOM 0 HA TRP A 687 1.552 0.668 7.607 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.340 -1.940 6.183 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.401 -0.370 5.406 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.251 0.370 8.827 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.799 0.457 9.248 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.840 -1.941 4.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.197 -0.384 7.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 7.258 -2.288 4.144 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.936 -1.510 5.795 1.00 0.00 H new ATOM 507 N GLU A 688 -1.039 -0.533 7.386 1.00 0.00 N ATOM 508 CA GLU A 688 -2.403 -0.585 6.773 1.00 0.00 C ATOM 509 C GLU A 688 -2.972 0.831 6.606 1.00 0.00 C ATOM 510 O GLU A 688 -3.467 1.167 5.547 1.00 0.00 O ATOM 511 CB GLU A 688 -3.291 -1.418 7.716 1.00 0.00 C ATOM 512 CG GLU A 688 -2.438 -2.351 8.587 1.00 0.00 C ATOM 513 CD GLU A 688 -3.331 -3.423 9.214 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.086 -3.086 10.111 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.246 -4.562 8.786 1.00 0.00 O ATOM 0 H GLU A 688 -1.016 -0.598 8.404 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.364 -1.037 5.782 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.876 -0.754 8.352 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -3.999 -2.006 7.131 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.660 -2.818 7.984 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.936 -1.779 9.367 1.00 0.00 H new ATOM 522 N PRO A 689 -2.888 1.629 7.648 1.00 0.00 N ATOM 523 CA PRO A 689 -3.406 3.015 7.581 1.00 0.00 C ATOM 524 C PRO A 689 -2.532 3.862 6.649 1.00 0.00 C ATOM 525 O PRO A 689 -2.816 5.015 6.395 1.00 0.00 O ATOM 526 CB PRO A 689 -3.281 3.491 9.032 1.00 0.00 C ATOM 527 CG PRO A 689 -2.683 2.349 9.875 1.00 0.00 C ATOM 528 CD PRO A 689 -2.286 1.205 8.934 1.00 0.00 C ATOM 0 HA PRO A 689 -4.421 3.089 7.191 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.645 4.374 9.087 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.258 3.777 9.422 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.813 2.703 10.429 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.409 2.000 10.610 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.204 1.096 8.860 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.680 0.246 9.271 1.00 0.00 H new ATOM 536 N SER A 690 -1.466 3.297 6.147 1.00 0.00 N ATOM 537 CA SER A 690 -0.567 4.066 5.241 1.00 0.00 C ATOM 538 C SER A 690 0.040 5.251 5.999 1.00 0.00 C ATOM 539 O SER A 690 -0.113 6.395 5.619 1.00 0.00 O ATOM 540 CB SER A 690 -1.469 4.540 4.097 1.00 0.00 C ATOM 541 OG SER A 690 -1.973 5.836 4.389 1.00 0.00 O ATOM 0 H SER A 690 -1.180 2.335 6.326 1.00 0.00 H new ATOM 0 HA SER A 690 0.267 3.472 4.868 1.00 0.00 H new ATOM 0 HB2 SER A 690 -0.908 4.560 3.163 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.294 3.841 3.958 1.00 0.00 H new ATOM 0 HG SER A 690 -2.387 5.833 5.277 1.00 0.00 H new ATOM 547 N ASN A 691 0.723 4.980 7.078 1.00 0.00 N ATOM 548 CA ASN A 691 1.332 6.088 7.872 1.00 0.00 C ATOM 549 C ASN A 691 2.629 6.573 7.217 1.00 0.00 C ATOM 550 O ASN A 691 3.239 7.525 7.665 1.00 0.00 O ATOM 551 CB ASN A 691 1.631 5.487 9.250 1.00 0.00 C ATOM 552 CG ASN A 691 0.492 4.555 9.674 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.653 4.960 9.723 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.762 3.316 9.982 1.00 0.00 N ATOM 0 H ASN A 691 0.886 4.042 7.444 1.00 0.00 H new ATOM 0 HA ASN A 691 0.665 6.948 7.936 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.571 4.935 9.219 1.00 0.00 H new ATOM 0 HB3 ASN A 691 1.753 6.283 9.984 1.00 0.00 H new ATOM 0 HD21 ASN A 691 0.012 2.686 10.264 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.723 2.978 9.940 1.00 0.00 H new ATOM 561 N VAL A 692 3.059 5.933 6.164 1.00 0.00 N ATOM 562 CA VAL A 692 4.319 6.373 5.497 1.00 0.00 C ATOM 563 C VAL A 692 4.048 6.752 4.034 1.00 0.00 C ATOM 564 O VAL A 692 4.166 5.931 3.147 1.00 0.00 O ATOM 565 CB VAL A 692 5.266 5.171 5.586 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.668 4.948 7.045 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.569 3.914 5.059 1.00 0.00 C ATOM 0 H VAL A 692 2.597 5.130 5.738 1.00 0.00 H new ATOM 0 HA VAL A 692 4.747 7.256 5.972 1.00 0.00 H new ATOM 0 HB VAL A 692 6.152 5.371 4.983 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.342 4.093 7.110 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.172 5.837 7.423 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.777 4.754 7.642 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.250 3.065 5.126 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.679 3.714 5.656 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.281 4.067 4.019 1.00 0.00 H new ATOM 577 N PRO A 693 3.693 7.996 3.826 1.00 0.00 N ATOM 578 CA PRO A 693 3.404 8.487 2.458 1.00 0.00 C ATOM 579 C PRO A 693 4.649 8.364 1.572 1.00 0.00 C ATOM 580 O PRO A 693 4.557 8.266 0.364 1.00 0.00 O ATOM 581 CB PRO A 693 3.039 9.955 2.698 1.00 0.00 C ATOM 582 CG PRO A 693 3.132 10.250 4.208 1.00 0.00 C ATOM 583 CD PRO A 693 3.562 8.970 4.935 1.00 0.00 C ATOM 0 HA PRO A 693 2.620 7.929 1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.714 10.607 2.144 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.031 10.157 2.335 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.850 11.049 4.393 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.169 10.593 4.586 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.502 9.104 5.470 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.821 8.652 5.668 1.00 0.00 H new ATOM 591 N ALA A 694 5.811 8.368 2.165 1.00 0.00 N ATOM 592 CA ALA A 694 7.062 8.251 1.361 1.00 0.00 C ATOM 593 C ALA A 694 6.928 7.126 0.330 1.00 0.00 C ATOM 594 O ALA A 694 7.510 7.178 -0.736 1.00 0.00 O ATOM 595 CB ALA A 694 8.154 7.917 2.376 1.00 0.00 C ATOM 0 H ALA A 694 5.949 8.447 3.172 1.00 0.00 H new ATOM 0 HA ALA A 694 7.283 9.164 0.808 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.110 7.814 1.862 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.223 8.717 3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.910 6.981 2.878 1.00 0.00 H new ATOM 601 N LEU A 695 6.169 6.110 0.637 1.00 0.00 N ATOM 602 CA LEU A 695 6.004 4.985 -0.328 1.00 0.00 C ATOM 603 C LEU A 695 4.522 4.657 -0.522 1.00 0.00 C ATOM 604 O LEU A 695 4.165 3.815 -1.321 1.00 0.00 O ATOM 605 CB LEU A 695 6.731 3.802 0.311 1.00 0.00 C ATOM 606 CG LEU A 695 6.023 3.409 1.608 1.00 0.00 C ATOM 607 CD1 LEU A 695 4.928 2.385 1.305 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.038 2.794 2.574 1.00 0.00 C ATOM 0 H LEU A 695 5.656 6.010 1.513 1.00 0.00 H new ATOM 0 HA LEU A 695 6.405 5.230 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.748 2.957 -0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.768 4.067 0.516 1.00 0.00 H new ATOM 0 HG LEU A 695 5.577 4.295 2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.424 2.106 2.231 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.205 2.819 0.615 1.00 0.00 H new ATOM 0 HD13 LEU A 695 5.374 1.499 0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 695 6.535 2.513 3.500 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.483 1.909 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 695 7.820 3.522 2.792 1.00 0.00 H new ATOM 620 N TRP A 696 3.655 5.308 0.204 1.00 0.00 N ATOM 621 CA TRP A 696 2.201 5.018 0.053 1.00 0.00 C ATOM 622 C TRP A 696 1.487 6.180 -0.645 1.00 0.00 C ATOM 623 O TRP A 696 1.153 7.172 -0.028 1.00 0.00 O ATOM 624 CB TRP A 696 1.670 4.859 1.480 1.00 0.00 C ATOM 625 CG TRP A 696 1.765 3.427 1.908 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.171 3.014 3.131 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.457 2.218 1.151 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.137 1.633 3.173 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.704 1.095 1.977 1.00 0.00 C ATOM 630 CE3 TRP A 696 0.993 1.985 -0.159 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.501 -0.208 1.523 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.787 0.674 -0.618 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.041 -0.420 0.221 1.00 0.00 C ATOM 0 H TRP A 696 3.889 6.024 0.892 1.00 0.00 H new ATOM 0 HA TRP A 696 2.030 4.128 -0.553 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.242 5.489 2.161 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.634 5.194 1.530 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.473 3.659 3.943 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.400 1.079 3.988 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.795 2.820 -0.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.698 -1.047 2.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.431 0.507 -1.624 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.881 -1.426 -0.139 1.00 0.00 H new ATOM 644 N GLN A 697 1.235 6.059 -1.918 1.00 0.00 N ATOM 645 CA GLN A 697 0.524 7.154 -2.640 1.00 0.00 C ATOM 646 C GLN A 697 -0.954 6.784 -2.782 1.00 0.00 C ATOM 647 O GLN A 697 -1.347 6.102 -3.706 1.00 0.00 O ATOM 648 CB GLN A 697 1.195 7.237 -4.011 1.00 0.00 C ATOM 649 CG GLN A 697 0.470 8.272 -4.873 1.00 0.00 C ATOM 650 CD GLN A 697 1.488 9.015 -5.739 1.00 0.00 C ATOM 651 OE1 GLN A 697 1.868 10.128 -5.431 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.950 8.443 -6.816 1.00 0.00 N ATOM 0 H GLN A 697 1.489 5.253 -2.489 1.00 0.00 H new ATOM 0 HA GLN A 697 0.576 8.108 -2.116 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.244 7.513 -3.898 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.172 6.262 -4.498 1.00 0.00 H new ATOM 0 HG2 GLN A 697 -0.271 7.781 -5.504 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.068 8.977 -4.239 1.00 0.00 H new ATOM 0 HE21 GLN A 697 1.631 7.509 -7.074 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.630 8.929 -7.400 1.00 0.00 H new ATOM 661 N LEU A 698 -1.772 7.212 -1.860 1.00 0.00 N ATOM 662 CA LEU A 698 -3.219 6.864 -1.932 1.00 0.00 C ATOM 663 C LEU A 698 -4.022 7.987 -2.595 1.00 0.00 C ATOM 664 O LEU A 698 -3.478 8.974 -3.048 1.00 0.00 O ATOM 665 CB LEU A 698 -3.642 6.660 -0.471 1.00 0.00 C ATOM 666 CG LEU A 698 -4.110 7.985 0.144 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.639 8.045 0.121 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.616 8.076 1.590 1.00 0.00 C ATOM 0 H LEU A 698 -1.502 7.786 -1.062 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.401 5.976 -2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.445 5.924 -0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.806 6.261 0.103 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.706 8.818 -0.431 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.973 8.986 0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.990 7.978 -0.909 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.044 7.213 0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -3.947 9.017 2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.021 7.244 2.166 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.527 8.032 1.606 1.00 0.00 H new ATOM 680 N GLN A 699 -5.316 7.836 -2.650 1.00 0.00 N ATOM 681 CA GLN A 699 -6.163 8.889 -3.280 1.00 0.00 C ATOM 682 C GLN A 699 -7.614 8.754 -2.810 1.00 0.00 C ATOM 683 CB GLN A 699 -6.059 8.631 -4.783 1.00 0.00 C ATOM 684 CG GLN A 699 -6.242 7.138 -5.060 1.00 0.00 C ATOM 685 CD GLN A 699 -6.660 6.937 -6.518 1.00 0.00 C ATOM 686 OE1 GLN A 699 -7.816 6.391 -6.784 1.00 0.00 O flip ATOM 687 NE2 GLN A 699 -5.929 7.281 -7.425 1.00 0.00 N flip ATOM 0 H GLN A 699 -5.824 7.030 -2.286 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.838 9.895 -3.015 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -6.818 9.206 -5.314 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -5.089 8.964 -5.153 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.313 6.604 -4.860 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.998 6.724 -4.393 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -5.026 7.708 -7.218 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -6.218 7.143 -8.393 1.00 0.00 H new