USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=11 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 -40:sc= -1.36! USER MOD Set 1.2: A 690 SER OG : rot -160:sc= 1.57 USER MOD Single : A 657 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 660 THR OG1 : rot 81:sc= 0.304 USER MOD Single : A 662 TYR OH : rot 30:sc= -0.891 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0185 USER MOD Single : A 666 GLN : amide:sc= 0.126 K(o=0.13,f=-4.1!) USER MOD Single : A 669 THR OG1 : rot 47:sc= 0.0224 USER MOD Single : A 674 THR OG1 : rot -1:sc= 0.834 USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 CYS SG : rot 61:sc= 1.27 USER MOD Single : A 679 GLN : amide:sc= -0.738 K(o=-0.74,f=-6.7!) USER MOD Single : A 681 HIS : no HE2:sc= -3.24 K(o=-3.2,f=-4.5!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 140:sc= 1.03 USER MOD Single : A 691 ASN : amide:sc= -1.79 X(o=-1.8,f=-1.4) USER MOD Single : A 697 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 699 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.166 -4.807 -0.729 1.00 0.00 N ATOM 11 CA TRP A 656 -3.911 -4.847 0.077 1.00 0.00 C ATOM 12 C TRP A 656 -3.798 -6.185 0.814 1.00 0.00 C ATOM 13 O TRP A 656 -4.764 -6.696 1.343 1.00 0.00 O ATOM 14 CB TRP A 656 -4.037 -3.696 1.074 1.00 0.00 C ATOM 15 CG TRP A 656 -2.925 -3.785 2.072 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.625 -3.520 1.810 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.991 -4.162 3.476 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.888 -3.710 2.964 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.686 -4.106 4.020 1.00 0.00 C ATOM 20 CE3 TRP A 656 -4.046 -4.544 4.325 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.436 -4.417 5.358 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.799 -4.858 5.671 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.496 -4.795 6.186 1.00 0.00 C ATOM 0 HA TRP A 656 -3.021 -4.749 -0.545 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.997 -2.740 0.551 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -5.001 -3.742 1.581 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.227 -3.210 0.855 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.121 -3.574 3.028 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -5.053 -4.596 3.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.431 -4.366 5.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.617 -5.150 6.313 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.312 -5.039 7.222 1.00 0.00 H new ATOM 34 N GLN A 657 -2.624 -6.753 0.851 1.00 0.00 N ATOM 35 CA GLN A 657 -2.449 -8.057 1.554 1.00 0.00 C ATOM 36 C GLN A 657 -1.385 -7.928 2.648 1.00 0.00 C ATOM 37 O GLN A 657 -0.229 -7.670 2.376 1.00 0.00 O ATOM 38 CB GLN A 657 -1.989 -9.034 0.471 1.00 0.00 C ATOM 39 CG GLN A 657 -3.003 -9.038 -0.675 1.00 0.00 C ATOM 40 CD GLN A 657 -2.601 -10.094 -1.707 1.00 0.00 C ATOM 41 OE1 GLN A 657 -1.547 -10.689 -1.605 1.00 0.00 O ATOM 42 NE2 GLN A 657 -3.403 -10.352 -2.703 1.00 0.00 N ATOM 0 H GLN A 657 -1.779 -6.372 0.426 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.366 -8.391 2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.006 -8.746 0.100 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.891 -10.036 0.888 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.001 -9.250 -0.291 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.044 -8.054 -1.142 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -4.288 -9.852 -2.788 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -3.145 -11.054 -3.397 1.00 0.00 H new ATOM 51 N VAL A 658 -1.767 -8.104 3.884 1.00 0.00 N ATOM 52 CA VAL A 658 -0.776 -7.990 4.992 1.00 0.00 C ATOM 53 C VAL A 658 0.351 -9.007 4.799 1.00 0.00 C ATOM 54 O VAL A 658 0.181 -10.022 4.155 1.00 0.00 O ATOM 55 CB VAL A 658 -1.565 -8.300 6.264 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.344 -9.603 6.079 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.595 -8.449 7.439 1.00 0.00 C ATOM 0 H VAL A 658 -2.720 -8.321 4.174 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.312 -7.004 5.031 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.262 -7.487 6.466 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.906 -9.823 6.987 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.034 -9.499 5.241 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.648 -10.417 5.877 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.155 -8.670 8.347 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.101 -9.262 7.235 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.040 -7.521 7.572 1.00 0.00 H new ATOM 67 N ASN A 659 1.502 -8.739 5.351 1.00 0.00 N ATOM 68 CA ASN A 659 2.643 -9.687 5.197 1.00 0.00 C ATOM 69 C ASN A 659 2.802 -10.074 3.726 1.00 0.00 C ATOM 70 O ASN A 659 2.648 -11.220 3.353 1.00 0.00 O ATOM 71 CB ASN A 659 2.265 -10.906 6.038 1.00 0.00 C ATOM 72 CG ASN A 659 3.473 -11.350 6.864 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.399 -11.441 8.073 1.00 0.00 O ATOM 74 ND2 ASN A 659 4.593 -11.632 6.255 1.00 0.00 N ATOM 0 H ASN A 659 1.703 -7.905 5.902 1.00 0.00 H new ATOM 0 HA ASN A 659 3.590 -9.254 5.519 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.431 -10.663 6.696 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.934 -11.719 5.391 1.00 0.00 H new ATOM 0 HD21 ASN A 659 5.406 -11.929 6.795 1.00 0.00 H new ATOM 0 HD22 ASN A 659 4.655 -11.555 5.240 1.00 0.00 H new ATOM 81 N THR A 660 3.104 -9.122 2.886 1.00 0.00 N ATOM 82 CA THR A 660 3.266 -9.432 1.437 1.00 0.00 C ATOM 83 C THR A 660 4.441 -8.645 0.851 1.00 0.00 C ATOM 84 O THR A 660 4.848 -7.631 1.382 1.00 0.00 O ATOM 85 CB THR A 660 1.949 -8.992 0.795 1.00 0.00 C ATOM 86 OG1 THR A 660 0.863 -9.595 1.489 1.00 0.00 O ATOM 87 CG2 THR A 660 1.929 -9.419 -0.676 1.00 0.00 C ATOM 0 H THR A 660 3.245 -8.144 3.140 1.00 0.00 H new ATOM 0 HA THR A 660 3.477 -10.487 1.260 1.00 0.00 H new ATOM 0 HB THR A 660 1.856 -7.907 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.670 -9.083 2.302 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.991 -9.105 -1.133 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.762 -8.953 -1.202 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.020 -10.503 -0.741 1.00 0.00 H new ATOM 95 N ALA A 661 4.987 -9.105 -0.242 1.00 0.00 N ATOM 96 CA ALA A 661 6.133 -8.381 -0.862 1.00 0.00 C ATOM 97 C ALA A 661 5.644 -7.512 -2.025 1.00 0.00 C ATOM 98 O ALA A 661 5.198 -8.009 -3.039 1.00 0.00 O ATOM 99 CB ALA A 661 7.067 -9.480 -1.371 1.00 0.00 C ATOM 0 H ALA A 661 4.690 -9.949 -0.731 1.00 0.00 H new ATOM 0 HA ALA A 661 6.631 -7.716 -0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.939 -9.027 -1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.389 -10.100 -0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.540 -10.097 -2.099 1.00 0.00 H new ATOM 105 N TYR A 662 5.723 -6.216 -1.884 1.00 0.00 N ATOM 106 CA TYR A 662 5.260 -5.319 -2.982 1.00 0.00 C ATOM 107 C TYR A 662 6.448 -4.553 -3.575 1.00 0.00 C ATOM 108 O TYR A 662 7.314 -4.086 -2.864 1.00 0.00 O ATOM 109 CB TYR A 662 4.281 -4.352 -2.316 1.00 0.00 C ATOM 110 CG TYR A 662 2.979 -5.064 -2.039 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.247 -5.621 -3.092 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.504 -5.166 -0.726 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.039 -6.282 -2.834 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.297 -5.825 -0.466 1.00 0.00 C ATOM 115 CZ TYR A 662 0.564 -6.384 -1.520 1.00 0.00 C ATOM 116 OH TYR A 662 -0.626 -7.034 -1.265 1.00 0.00 O ATOM 0 H TYR A 662 6.087 -5.741 -1.058 1.00 0.00 H new ATOM 0 HA TYR A 662 4.797 -5.872 -3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.705 -3.972 -1.386 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.107 -3.492 -2.962 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.613 -5.542 -4.105 1.00 0.00 H new ATOM 0 HD2 TYR A 662 3.070 -4.736 0.087 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.474 -6.713 -3.648 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.931 -5.902 0.547 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.765 -7.736 -1.935 1.00 0.00 H new ATOM 126 N THR A 663 6.492 -4.420 -4.872 1.00 0.00 N ATOM 127 CA THR A 663 7.623 -3.682 -5.507 1.00 0.00 C ATOM 128 C THR A 663 7.187 -2.259 -5.867 1.00 0.00 C ATOM 129 O THR A 663 6.036 -2.009 -6.163 1.00 0.00 O ATOM 130 CB THR A 663 7.957 -4.479 -6.768 1.00 0.00 C ATOM 131 OG1 THR A 663 6.794 -4.590 -7.578 1.00 0.00 O ATOM 132 CG2 THR A 663 8.445 -5.875 -6.375 1.00 0.00 C ATOM 0 H THR A 663 5.796 -4.789 -5.520 1.00 0.00 H new ATOM 0 HA THR A 663 8.484 -3.592 -4.844 1.00 0.00 H new ATOM 0 HB THR A 663 8.740 -3.967 -7.327 1.00 0.00 H new ATOM 0 HG1 THR A 663 7.007 -5.099 -8.388 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.683 -6.444 -7.274 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.337 -5.787 -5.754 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.663 -6.390 -5.817 1.00 0.00 H new ATOM 140 N ALA A 664 8.099 -1.325 -5.843 1.00 0.00 N ATOM 141 CA ALA A 664 7.734 0.082 -6.181 1.00 0.00 C ATOM 142 C ALA A 664 6.805 0.112 -7.399 1.00 0.00 C ATOM 143 O ALA A 664 7.057 -0.531 -8.398 1.00 0.00 O ATOM 144 CB ALA A 664 9.060 0.769 -6.508 1.00 0.00 C ATOM 0 H ALA A 664 9.079 -1.474 -5.605 1.00 0.00 H new ATOM 0 HA ALA A 664 7.207 0.576 -5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.875 1.811 -6.768 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.718 0.722 -5.640 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.534 0.264 -7.350 1.00 0.00 H new ATOM 150 N GLY A 665 5.737 0.859 -7.326 1.00 0.00 N ATOM 151 CA GLY A 665 4.800 0.931 -8.483 1.00 0.00 C ATOM 152 C GLY A 665 3.691 -0.109 -8.316 1.00 0.00 C ATOM 153 O GLY A 665 3.048 -0.501 -9.270 1.00 0.00 O ATOM 0 H GLY A 665 5.473 1.421 -6.517 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.368 1.929 -8.551 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.341 0.753 -9.413 1.00 0.00 H new ATOM 157 N GLN A 666 3.457 -0.557 -7.114 1.00 0.00 N ATOM 158 CA GLN A 666 2.385 -1.570 -6.895 1.00 0.00 C ATOM 159 C GLN A 666 1.046 -0.870 -6.648 1.00 0.00 C ATOM 160 O GLN A 666 0.959 0.342 -6.658 1.00 0.00 O ATOM 161 CB GLN A 666 2.821 -2.350 -5.655 1.00 0.00 C ATOM 162 CG GLN A 666 3.068 -3.812 -6.031 1.00 0.00 C ATOM 163 CD GLN A 666 1.727 -4.519 -6.238 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.772 -4.251 -5.537 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.615 -5.417 -7.178 1.00 0.00 N ATOM 0 H GLN A 666 3.960 -0.267 -6.275 1.00 0.00 H new ATOM 0 HA GLN A 666 2.250 -2.224 -7.757 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.728 -1.913 -5.238 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.053 -2.287 -4.884 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.665 -3.869 -6.941 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.636 -4.310 -5.245 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.417 -5.642 -7.767 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.725 -5.894 -7.324 1.00 0.00 H new ATOM 174 N LEU A 667 -0.001 -1.620 -6.430 1.00 0.00 N ATOM 175 CA LEU A 667 -1.329 -0.985 -6.189 1.00 0.00 C ATOM 176 C LEU A 667 -2.161 -1.827 -5.218 1.00 0.00 C ATOM 177 O LEU A 667 -2.525 -2.950 -5.504 1.00 0.00 O ATOM 178 CB LEU A 667 -1.998 -0.930 -7.563 1.00 0.00 C ATOM 179 CG LEU A 667 -1.890 0.489 -8.126 1.00 0.00 C ATOM 180 CD1 LEU A 667 -2.182 0.466 -9.628 1.00 0.00 C ATOM 181 CD2 LEU A 667 -2.905 1.394 -7.425 1.00 0.00 C ATOM 0 H LEU A 667 0.005 -2.640 -6.408 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.234 0.004 -5.741 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.521 -1.639 -8.240 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.045 -1.222 -7.482 1.00 0.00 H new ATOM 0 HG LEU A 667 -0.883 0.871 -7.957 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -2.105 1.477 -10.029 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -1.460 -0.179 -10.129 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.189 0.084 -9.797 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -2.829 2.405 -7.825 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -3.912 1.012 -7.595 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -2.699 1.411 -6.355 1.00 0.00 H new ATOM 193 N VAL A 668 -2.469 -1.284 -4.072 1.00 0.00 N ATOM 194 CA VAL A 668 -3.283 -2.037 -3.077 1.00 0.00 C ATOM 195 C VAL A 668 -4.522 -1.220 -2.698 1.00 0.00 C ATOM 196 O VAL A 668 -4.633 -0.059 -3.031 1.00 0.00 O ATOM 197 CB VAL A 668 -2.365 -2.213 -1.864 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.976 -2.650 -2.334 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.250 -0.884 -1.109 1.00 0.00 C ATOM 0 H VAL A 668 -2.190 -0.347 -3.781 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.632 -2.995 -3.462 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.783 -2.972 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.322 -2.775 -1.471 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.054 -3.596 -2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.560 -1.891 -2.996 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.596 -1.011 -0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.834 -0.124 -1.771 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.238 -0.570 -0.773 1.00 0.00 H new ATOM 209 N THR A 669 -5.451 -1.814 -2.002 1.00 0.00 N ATOM 210 CA THR A 669 -6.672 -1.059 -1.603 1.00 0.00 C ATOM 211 C THR A 669 -7.086 -1.437 -0.179 1.00 0.00 C ATOM 212 O THR A 669 -7.452 -2.564 0.090 1.00 0.00 O ATOM 213 CB THR A 669 -7.749 -1.478 -2.606 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.594 -2.855 -2.917 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.614 -0.646 -3.882 1.00 0.00 C ATOM 0 H THR A 669 -5.418 -2.786 -1.693 1.00 0.00 H new ATOM 0 HA THR A 669 -6.510 0.019 -1.611 1.00 0.00 H new ATOM 0 HB THR A 669 -8.735 -1.312 -2.171 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.479 -3.366 -2.089 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.382 -0.946 -4.595 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.735 0.410 -3.642 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.629 -0.809 -4.320 1.00 0.00 H new ATOM 287 N THR A 674 -7.860 3.554 -1.790 1.00 0.00 N ATOM 288 CA THR A 674 -6.996 3.224 -2.960 1.00 0.00 C ATOM 289 C THR A 674 -5.548 3.629 -2.668 1.00 0.00 C ATOM 290 O THR A 674 -5.257 4.783 -2.427 1.00 0.00 O ATOM 291 CB THR A 674 -7.563 4.048 -4.118 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.922 4.366 -3.848 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.472 3.242 -5.413 1.00 0.00 C ATOM 0 HA THR A 674 -6.991 2.158 -3.187 1.00 0.00 H new ATOM 0 HB THR A 674 -6.989 4.968 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.186 3.971 -2.991 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.876 3.830 -6.237 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.429 2.999 -5.618 1.00 0.00 H new ATOM 0 HG23 THR A 674 -8.045 2.321 -5.309 1.00 0.00 H new ATOM 301 N TYR A 675 -4.639 2.691 -2.675 1.00 0.00 N ATOM 302 CA TYR A 675 -3.216 3.034 -2.384 1.00 0.00 C ATOM 303 C TYR A 675 -2.282 2.412 -3.422 1.00 0.00 C ATOM 304 O TYR A 675 -2.634 1.477 -4.112 1.00 0.00 O ATOM 305 CB TYR A 675 -2.940 2.434 -1.007 1.00 0.00 C ATOM 306 CG TYR A 675 -3.410 3.389 0.060 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.772 3.481 0.361 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.484 4.181 0.748 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.210 4.366 1.351 1.00 0.00 C ATOM 310 CE2 TYR A 675 -2.923 5.066 1.738 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.286 5.160 2.040 1.00 0.00 C ATOM 312 OH TYR A 675 -4.720 6.034 3.016 1.00 0.00 O ATOM 0 H TYR A 675 -4.819 1.706 -2.869 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.047 4.110 -2.413 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.453 1.478 -0.906 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.874 2.238 -0.891 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.485 2.869 -0.171 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.432 4.109 0.515 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.262 4.437 1.584 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.209 5.677 2.270 1.00 0.00 H new ATOM 0 HH TYR A 675 -5.551 6.463 2.725 1.00 0.00 H new ATOM 322 N LYS A 676 -1.087 2.922 -3.525 1.00 0.00 N ATOM 323 CA LYS A 676 -0.114 2.361 -4.502 1.00 0.00 C ATOM 324 C LYS A 676 1.284 2.332 -3.876 1.00 0.00 C ATOM 325 O LYS A 676 1.688 3.256 -3.200 1.00 0.00 O ATOM 326 CB LYS A 676 -0.171 3.300 -5.711 1.00 0.00 C ATOM 327 CG LYS A 676 0.700 4.533 -5.461 1.00 0.00 C ATOM 328 CD LYS A 676 0.083 5.742 -6.164 1.00 0.00 C ATOM 329 CE LYS A 676 1.044 6.254 -7.241 1.00 0.00 C ATOM 330 NZ LYS A 676 0.278 7.293 -7.991 1.00 0.00 N ATOM 0 H LYS A 676 -0.741 3.706 -2.972 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.348 1.337 -4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.173 2.777 -6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -1.201 3.604 -5.897 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.781 4.723 -4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.710 4.359 -5.832 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -0.871 5.466 -6.614 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -0.122 6.531 -5.440 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.945 6.675 -6.796 1.00 0.00 H new ATOM 0 HE3 LYS A 676 1.361 5.447 -7.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 0.875 7.688 -8.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -0.571 6.863 -8.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -0.005 8.053 -7.340 1.00 0.00 H new ATOM 344 N CYS A 677 2.020 1.280 -4.087 1.00 0.00 N ATOM 345 CA CYS A 677 3.385 1.194 -3.492 1.00 0.00 C ATOM 346 C CYS A 677 4.389 1.988 -4.331 1.00 0.00 C ATOM 347 O CYS A 677 4.423 1.887 -5.542 1.00 0.00 O ATOM 348 CB CYS A 677 3.727 -0.295 -3.509 1.00 0.00 C ATOM 349 SG CYS A 677 4.141 -0.838 -1.834 1.00 0.00 S ATOM 0 H CYS A 677 1.738 0.474 -4.645 1.00 0.00 H new ATOM 0 HA CYS A 677 3.422 1.612 -2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.882 -0.869 -3.890 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.566 -0.479 -4.180 1.00 0.00 H new ATOM 0 HG CYS A 677 3.118 -0.654 -1.053 1.00 0.00 H new ATOM 355 N LEU A 678 5.212 2.777 -3.692 1.00 0.00 N ATOM 356 CA LEU A 678 6.220 3.578 -4.444 1.00 0.00 C ATOM 357 C LEU A 678 7.613 2.970 -4.268 1.00 0.00 C ATOM 358 O LEU A 678 8.507 3.200 -5.058 1.00 0.00 O ATOM 359 CB LEU A 678 6.162 4.971 -3.820 1.00 0.00 C ATOM 360 CG LEU A 678 5.232 5.863 -4.644 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.869 6.141 -6.006 1.00 0.00 C ATOM 362 CD2 LEU A 678 3.891 5.152 -4.843 1.00 0.00 C ATOM 0 H LEU A 678 5.229 2.901 -2.680 1.00 0.00 H new ATOM 0 HA LEU A 678 6.015 3.602 -5.514 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.804 4.906 -2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.161 5.406 -3.783 1.00 0.00 H new ATOM 0 HG LEU A 678 5.070 6.805 -4.120 1.00 0.00 H new ATOM 0 HD11 LEU A 678 5.207 6.777 -6.594 1.00 0.00 H new ATOM 0 HD12 LEU A 678 6.825 6.645 -5.864 1.00 0.00 H new ATOM 0 HD13 LEU A 678 6.030 5.200 -6.532 1.00 0.00 H new ATOM 0 HD21 LEU A 678 3.227 5.786 -5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 678 4.053 4.211 -5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 678 3.438 4.952 -3.872 1.00 0.00 H new ATOM 374 N GLN A 679 7.804 2.194 -3.237 1.00 0.00 N ATOM 375 CA GLN A 679 9.138 1.570 -3.011 1.00 0.00 C ATOM 376 C GLN A 679 8.971 0.078 -2.685 1.00 0.00 C ATOM 377 O GLN A 679 8.033 -0.302 -2.014 1.00 0.00 O ATOM 378 CB GLN A 679 9.728 2.323 -1.819 1.00 0.00 C ATOM 379 CG GLN A 679 9.613 3.830 -2.067 1.00 0.00 C ATOM 380 CD GLN A 679 10.415 4.588 -1.007 1.00 0.00 C ATOM 381 OE1 GLN A 679 9.978 4.731 0.117 1.00 0.00 O ATOM 382 NE2 GLN A 679 11.581 5.085 -1.321 1.00 0.00 N ATOM 0 H GLN A 679 7.094 1.965 -2.541 1.00 0.00 H new ATOM 0 HA GLN A 679 9.783 1.632 -3.888 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.200 2.052 -0.905 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.772 2.044 -1.679 1.00 0.00 H new ATOM 0 HG2 GLN A 679 9.985 4.074 -3.062 1.00 0.00 H new ATOM 0 HG3 GLN A 679 8.567 4.135 -2.033 1.00 0.00 H new ATOM 0 HE21 GLN A 679 11.949 4.965 -2.265 1.00 0.00 H new ATOM 0 HE22 GLN A 679 12.124 5.593 -0.622 1.00 0.00 H new ATOM 391 N PRO A 680 9.885 -0.725 -3.175 1.00 0.00 N ATOM 392 CA PRO A 680 9.826 -2.188 -2.933 1.00 0.00 C ATOM 393 C PRO A 680 9.891 -2.497 -1.436 1.00 0.00 C ATOM 394 O PRO A 680 10.956 -2.593 -0.857 1.00 0.00 O ATOM 395 CB PRO A 680 11.077 -2.700 -3.654 1.00 0.00 C ATOM 396 CG PRO A 680 11.812 -1.501 -4.285 1.00 0.00 C ATOM 397 CD PRO A 680 11.017 -0.223 -3.988 1.00 0.00 C ATOM 0 HA PRO A 680 8.904 -2.649 -3.287 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.732 -3.217 -2.953 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.801 -3.421 -4.423 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.821 -1.421 -3.880 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.911 -1.643 -5.361 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.614 0.508 -3.443 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.675 0.263 -4.902 1.00 0.00 H new ATOM 405 N HIS A 681 8.761 -2.659 -0.804 1.00 0.00 N ATOM 406 CA HIS A 681 8.761 -2.969 0.655 1.00 0.00 C ATOM 407 C HIS A 681 7.733 -4.062 0.961 1.00 0.00 C ATOM 408 O HIS A 681 6.864 -4.351 0.163 1.00 0.00 O ATOM 409 CB HIS A 681 8.375 -1.658 1.340 1.00 0.00 C ATOM 410 CG HIS A 681 9.516 -0.684 1.235 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.839 -1.096 1.190 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.550 0.687 1.171 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.605 0.006 1.102 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.869 1.121 1.088 1.00 0.00 N ATOM 0 H HIS A 681 7.838 -2.590 -1.234 1.00 0.00 H new ATOM 0 HA HIS A 681 9.727 -3.337 1.000 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.482 -1.241 0.874 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.133 -1.840 2.387 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.171 -2.060 1.218 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.683 1.331 1.183 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.684 -0.009 1.049 1.00 0.00 H new ATOM 422 N THR A 682 7.829 -4.674 2.108 1.00 0.00 N ATOM 423 CA THR A 682 6.859 -5.751 2.461 1.00 0.00 C ATOM 424 C THR A 682 5.779 -5.210 3.403 1.00 0.00 C ATOM 425 O THR A 682 6.070 -4.602 4.413 1.00 0.00 O ATOM 426 CB THR A 682 7.697 -6.822 3.163 1.00 0.00 C ATOM 427 OG1 THR A 682 8.694 -7.300 2.270 1.00 0.00 O ATOM 428 CG2 THR A 682 6.794 -7.981 3.589 1.00 0.00 C ATOM 0 H THR A 682 8.536 -4.476 2.816 1.00 0.00 H new ATOM 0 HA THR A 682 6.343 -6.144 1.585 1.00 0.00 H new ATOM 0 HB THR A 682 8.173 -6.392 4.045 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.233 -7.985 2.718 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.392 -8.743 4.089 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.029 -7.614 4.273 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.317 -8.413 2.709 1.00 0.00 H new ATOM 436 N SER A 683 4.533 -5.431 3.079 1.00 0.00 N ATOM 437 CA SER A 683 3.433 -4.935 3.957 1.00 0.00 C ATOM 438 C SER A 683 3.314 -5.818 5.201 1.00 0.00 C ATOM 439 O SER A 683 3.633 -6.990 5.170 1.00 0.00 O ATOM 440 CB SER A 683 2.169 -5.041 3.103 1.00 0.00 C ATOM 441 OG SER A 683 1.755 -3.738 2.712 1.00 0.00 O ATOM 0 H SER A 683 4.229 -5.933 2.245 1.00 0.00 H new ATOM 0 HA SER A 683 3.607 -3.917 4.304 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.362 -5.653 2.222 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.376 -5.533 3.666 1.00 0.00 H new ATOM 0 HG SER A 683 1.447 -3.758 1.782 1.00 0.00 H new ATOM 447 N LEU A 684 2.854 -5.268 6.293 1.00 0.00 N ATOM 448 CA LEU A 684 2.714 -6.081 7.536 1.00 0.00 C ATOM 449 C LEU A 684 1.612 -5.504 8.431 1.00 0.00 C ATOM 450 O LEU A 684 0.994 -4.509 8.110 1.00 0.00 O ATOM 451 CB LEU A 684 4.080 -5.998 8.226 1.00 0.00 C ATOM 452 CG LEU A 684 4.211 -4.670 8.977 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.618 -4.551 9.565 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.966 -3.511 8.008 1.00 0.00 C ATOM 0 H LEU A 684 2.569 -4.292 6.378 1.00 0.00 H new ATOM 0 HA LEU A 684 2.433 -7.112 7.323 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.196 -6.830 8.920 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.876 -6.086 7.486 1.00 0.00 H new ATOM 0 HG LEU A 684 3.477 -4.635 9.782 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.710 -3.605 10.099 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.795 -5.376 10.255 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.353 -4.586 8.761 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.059 -2.565 8.541 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.701 -3.548 7.204 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.964 -3.594 7.588 1.00 0.00 H new ATOM 466 N ALA A 685 1.364 -6.122 9.553 1.00 0.00 N ATOM 467 CA ALA A 685 0.304 -5.610 10.469 1.00 0.00 C ATOM 468 C ALA A 685 0.689 -4.229 11.001 1.00 0.00 C ATOM 469 O ALA A 685 0.996 -4.063 12.164 1.00 0.00 O ATOM 470 CB ALA A 685 0.241 -6.625 11.610 1.00 0.00 C ATOM 0 H ALA A 685 1.849 -6.959 9.876 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.658 -5.501 9.968 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.519 -6.318 12.329 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.013 -7.607 11.210 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.210 -6.675 12.106 1.00 0.00 H new ATOM 476 N GLY A 686 0.677 -3.234 10.155 1.00 0.00 N ATOM 477 CA GLY A 686 1.043 -1.863 10.611 1.00 0.00 C ATOM 478 C GLY A 686 0.905 -0.885 9.443 1.00 0.00 C ATOM 479 O GLY A 686 0.562 0.266 9.621 1.00 0.00 O ATOM 0 H GLY A 686 0.430 -3.312 9.169 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.397 -1.557 11.434 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.066 -1.854 10.988 1.00 0.00 H new ATOM 483 N TRP A 687 1.167 -1.336 8.247 1.00 0.00 N ATOM 484 CA TRP A 687 1.048 -0.434 7.067 1.00 0.00 C ATOM 485 C TRP A 687 -0.385 -0.457 6.531 1.00 0.00 C ATOM 486 O TRP A 687 -0.615 -0.371 5.342 1.00 0.00 O ATOM 487 CB TRP A 687 2.011 -1.010 6.031 1.00 0.00 C ATOM 488 CG TRP A 687 3.413 -0.629 6.382 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.787 0.007 7.517 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.629 -0.849 5.615 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.158 0.192 7.492 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.722 -0.320 6.340 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.887 -1.452 4.371 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.026 -0.385 5.847 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.198 -1.520 3.872 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.266 -0.988 4.609 1.00 0.00 C ATOM 0 H TRP A 687 1.458 -2.290 8.036 1.00 0.00 H new ATOM 0 HA TRP A 687 1.283 0.602 7.313 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.916 -2.095 5.996 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.760 -0.636 5.039 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.125 0.319 8.311 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.687 0.650 8.234 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.072 -1.865 3.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.844 0.028 6.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.385 -1.985 2.915 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.272 -1.044 4.221 1.00 0.00 H new ATOM 507 N GLU A 688 -1.350 -0.576 7.400 1.00 0.00 N ATOM 508 CA GLU A 688 -2.768 -0.607 6.931 1.00 0.00 C ATOM 509 C GLU A 688 -3.340 0.817 6.879 1.00 0.00 C ATOM 510 O GLU A 688 -3.921 1.202 5.885 1.00 0.00 O ATOM 511 CB GLU A 688 -3.553 -1.483 7.928 1.00 0.00 C ATOM 512 CG GLU A 688 -2.611 -2.441 8.671 1.00 0.00 C ATOM 513 CD GLU A 688 -3.433 -3.519 9.379 1.00 0.00 C ATOM 514 OE1 GLU A 688 -3.970 -4.374 8.694 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.511 -3.473 10.597 1.00 0.00 O ATOM 0 H GLU A 688 -1.222 -0.653 8.409 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.841 -1.020 5.925 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.073 -0.848 8.645 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.314 -2.054 7.396 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.916 -2.901 7.969 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.013 -1.890 9.397 1.00 0.00 H new ATOM 522 N PRO A 689 -3.158 1.567 7.942 1.00 0.00 N ATOM 523 CA PRO A 689 -3.666 2.957 7.980 1.00 0.00 C ATOM 524 C PRO A 689 -2.825 3.847 7.057 1.00 0.00 C ATOM 525 O PRO A 689 -3.123 5.008 6.855 1.00 0.00 O ATOM 526 CB PRO A 689 -3.464 3.346 9.450 1.00 0.00 C ATOM 527 CG PRO A 689 -2.838 2.149 10.192 1.00 0.00 C ATOM 528 CD PRO A 689 -2.455 1.086 9.155 1.00 0.00 C ATOM 0 HA PRO A 689 -4.698 3.063 7.646 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.816 4.219 9.525 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.417 3.617 9.904 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.959 2.467 10.752 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.544 1.738 10.914 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.377 1.032 9.006 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.787 0.091 9.450 1.00 0.00 H new ATOM 536 N SER A 690 -1.774 3.307 6.499 1.00 0.00 N ATOM 537 CA SER A 690 -0.906 4.112 5.591 1.00 0.00 C ATOM 538 C SER A 690 -0.248 5.255 6.368 1.00 0.00 C ATOM 539 O SER A 690 -0.460 6.417 6.079 1.00 0.00 O ATOM 540 CB SER A 690 -1.844 4.665 4.522 1.00 0.00 C ATOM 541 OG SER A 690 -2.944 3.781 4.356 1.00 0.00 O ATOM 0 H SER A 690 -1.479 2.340 6.634 1.00 0.00 H new ATOM 0 HA SER A 690 -0.104 3.516 5.156 1.00 0.00 H new ATOM 0 HB2 SER A 690 -2.199 5.654 4.810 1.00 0.00 H new ATOM 0 HB3 SER A 690 -1.310 4.780 3.579 1.00 0.00 H new ATOM 0 HG SER A 690 -3.368 3.945 3.488 1.00 0.00 H new ATOM 547 N ASN A 691 0.545 4.935 7.353 1.00 0.00 N ATOM 548 CA ASN A 691 1.209 6.008 8.152 1.00 0.00 C ATOM 549 C ASN A 691 2.513 6.447 7.478 1.00 0.00 C ATOM 550 O ASN A 691 3.334 7.115 8.075 1.00 0.00 O ATOM 551 CB ASN A 691 1.505 5.378 9.517 1.00 0.00 C ATOM 552 CG ASN A 691 0.355 4.458 9.932 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.626 4.906 10.493 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.437 3.181 9.679 1.00 0.00 N ATOM 0 H ASN A 691 0.763 3.981 7.640 1.00 0.00 H new ATOM 0 HA ASN A 691 0.579 6.893 8.240 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.435 4.812 9.471 1.00 0.00 H new ATOM 0 HB3 ASN A 691 1.644 6.159 10.264 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.322 2.557 9.952 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.261 2.806 9.208 1.00 0.00 H new ATOM 561 N VAL A 692 2.716 6.077 6.242 1.00 0.00 N ATOM 562 CA VAL A 692 3.974 6.477 5.546 1.00 0.00 C ATOM 563 C VAL A 692 3.684 6.864 4.089 1.00 0.00 C ATOM 564 O VAL A 692 3.950 6.099 3.182 1.00 0.00 O ATOM 565 CB VAL A 692 4.866 5.238 5.604 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.292 4.984 7.051 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.089 4.026 5.086 1.00 0.00 C ATOM 0 H VAL A 692 2.069 5.518 5.686 1.00 0.00 H new ATOM 0 HA VAL A 692 4.443 7.343 6.012 1.00 0.00 H new ATOM 0 HB VAL A 692 5.749 5.398 4.986 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.928 4.100 7.093 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.844 5.847 7.425 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.408 4.824 7.668 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.725 3.142 5.127 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.206 3.868 5.706 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.781 4.204 4.056 1.00 0.00 H new ATOM 577 N PRO A 693 3.150 8.046 3.907 1.00 0.00 N ATOM 578 CA PRO A 693 2.827 8.535 2.546 1.00 0.00 C ATOM 579 C PRO A 693 4.096 8.617 1.692 1.00 0.00 C ATOM 580 O PRO A 693 4.040 8.625 0.479 1.00 0.00 O ATOM 581 CB PRO A 693 2.252 9.929 2.817 1.00 0.00 C ATOM 582 CG PRO A 693 2.267 10.185 4.337 1.00 0.00 C ATOM 583 CD PRO A 693 2.847 8.951 5.040 1.00 0.00 C ATOM 0 HA PRO A 693 2.142 7.889 1.997 1.00 0.00 H new ATOM 0 HB2 PRO A 693 2.841 10.687 2.301 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.235 9.999 2.432 1.00 0.00 H new ATOM 0 HG2 PRO A 693 2.866 11.066 4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.257 10.384 4.696 1.00 0.00 H new ATOM 0 HD2 PRO A 693 3.741 9.194 5.614 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.133 8.507 5.734 1.00 0.00 H new ATOM 591 N ALA A 694 5.239 8.676 2.319 1.00 0.00 N ATOM 592 CA ALA A 694 6.511 8.756 1.545 1.00 0.00 C ATOM 593 C ALA A 694 6.606 7.591 0.557 1.00 0.00 C ATOM 594 O ALA A 694 7.037 7.753 -0.568 1.00 0.00 O ATOM 595 CB ALA A 694 7.619 8.663 2.594 1.00 0.00 C ATOM 0 H ALA A 694 5.347 8.672 3.333 1.00 0.00 H new ATOM 0 HA ALA A 694 6.580 9.673 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 694 8.591 8.715 2.103 1.00 0.00 H new ATOM 0 HB2 ALA A 694 7.524 9.490 3.298 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.534 7.718 3.131 1.00 0.00 H new ATOM 601 N LEU A 695 6.208 6.416 0.964 1.00 0.00 N ATOM 602 CA LEU A 695 6.281 5.247 0.039 1.00 0.00 C ATOM 603 C LEU A 695 4.867 4.755 -0.298 1.00 0.00 C ATOM 604 O LEU A 695 4.666 4.005 -1.233 1.00 0.00 O ATOM 605 CB LEU A 695 7.130 4.196 0.792 1.00 0.00 C ATOM 606 CG LEU A 695 6.284 3.044 1.365 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.127 3.590 2.205 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.735 2.183 0.222 1.00 0.00 C ATOM 0 H LEU A 695 5.837 6.215 1.893 1.00 0.00 H new ATOM 0 HA LEU A 695 6.738 5.482 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.879 3.788 0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.668 4.685 1.604 1.00 0.00 H new ATOM 0 HG LEU A 695 6.920 2.433 2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.541 2.760 2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.524 4.180 3.031 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.491 4.219 1.582 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.137 1.370 0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.113 2.797 -0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.564 1.769 -0.352 1.00 0.00 H new ATOM 620 N TRP A 696 3.886 5.187 0.448 1.00 0.00 N ATOM 621 CA TRP A 696 2.484 4.760 0.165 1.00 0.00 C ATOM 622 C TRP A 696 1.711 5.923 -0.463 1.00 0.00 C ATOM 623 O TRP A 696 1.261 6.820 0.221 1.00 0.00 O ATOM 624 CB TRP A 696 1.888 4.400 1.529 1.00 0.00 C ATOM 625 CG TRP A 696 1.933 2.917 1.732 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.283 2.303 2.886 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.623 1.855 0.783 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.210 0.934 2.705 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.808 0.608 1.426 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.204 1.852 -0.561 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.586 -0.599 0.761 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.980 0.639 -1.233 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.170 -0.584 -0.574 1.00 0.00 C ATOM 0 H TRP A 696 3.994 5.818 1.242 1.00 0.00 H new ATOM 0 HA TRP A 696 2.437 3.921 -0.529 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.444 4.901 2.322 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.858 4.753 1.590 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.572 2.801 3.800 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.427 0.249 3.429 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.054 2.788 -1.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.734 -1.538 1.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.659 0.648 -2.264 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.995 -1.513 -1.097 1.00 0.00 H new ATOM 644 N GLN A 697 1.558 5.920 -1.759 1.00 0.00 N ATOM 645 CA GLN A 697 0.818 7.034 -2.421 1.00 0.00 C ATOM 646 C GLN A 697 -0.621 6.606 -2.720 1.00 0.00 C ATOM 647 O GLN A 697 -0.864 5.734 -3.530 1.00 0.00 O ATOM 648 CB GLN A 697 1.581 7.298 -3.719 1.00 0.00 C ATOM 649 CG GLN A 697 1.045 8.571 -4.379 1.00 0.00 C ATOM 650 CD GLN A 697 1.874 9.771 -3.920 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.266 9.851 -2.772 1.00 0.00 O ATOM 652 NE2 GLN A 697 2.162 10.716 -4.774 1.00 0.00 N ATOM 0 H GLN A 697 1.911 5.198 -2.387 1.00 0.00 H new ATOM 0 HA GLN A 697 0.761 7.924 -1.794 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.646 7.404 -3.512 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.471 6.451 -4.396 1.00 0.00 H new ATOM 0 HG2 GLN A 697 1.090 8.478 -5.464 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.003 8.717 -4.115 1.00 0.00 H new ATOM 0 HE21 GLN A 697 1.834 10.650 -5.737 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.715 11.520 -4.478 1.00 0.00 H new ATOM 661 N LEU A 698 -1.579 7.211 -2.068 1.00 0.00 N ATOM 662 CA LEU A 698 -2.999 6.831 -2.315 1.00 0.00 C ATOM 663 C LEU A 698 -3.702 7.905 -3.152 1.00 0.00 C ATOM 664 O LEU A 698 -3.088 8.842 -3.622 1.00 0.00 O ATOM 665 CB LEU A 698 -3.626 6.707 -0.918 1.00 0.00 C ATOM 666 CG LEU A 698 -4.097 8.076 -0.414 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.624 8.148 -0.491 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.654 8.263 1.039 1.00 0.00 C ATOM 0 H LEU A 698 -1.439 7.949 -1.378 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.090 5.901 -2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.469 6.016 -0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.898 6.288 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.662 8.861 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.961 9.121 -0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.943 8.011 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.057 7.363 0.129 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -3.988 9.236 1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.091 7.478 1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.567 8.208 1.098 1.00 0.00 H new ATOM 680 N GLN A 699 -4.987 7.772 -3.342 1.00 0.00 N ATOM 681 CA GLN A 699 -5.730 8.780 -4.148 1.00 0.00 C ATOM 682 C GLN A 699 -7.227 8.707 -3.835 1.00 0.00 C ATOM 683 CB GLN A 699 -5.466 8.393 -5.603 1.00 0.00 C ATOM 684 CG GLN A 699 -6.077 7.019 -5.883 1.00 0.00 C ATOM 685 CD GLN A 699 -6.962 7.097 -7.128 1.00 0.00 C ATOM 686 OE1 GLN A 699 -8.173 7.090 -7.029 1.00 0.00 O ATOM 687 NE2 GLN A 699 -6.404 7.173 -8.306 1.00 0.00 N ATOM 0 H GLN A 699 -5.554 7.008 -2.973 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.411 9.800 -3.933 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.896 9.138 -6.273 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.393 8.372 -5.796 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.288 6.282 -6.031 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.665 6.689 -5.026 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -5.387 7.179 -8.389 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -6.985 7.227 -9.143 1.00 0.00 H new