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 679 GLN : amide:sc= 0 X(o=-6.6,f=-6.7) USER MOD Set 1.2: A 681 HIS : no HE2:sc= -6.58! C(o=-6.6!,f=-9.2!) USER MOD Set 2.1: A 675 TYR OH : rot 180:sc= -0.187 USER MOD Set 2.2: A 690 SER OG : rot -75:sc= -0.108! USER MOD Single : A 657 GLN : amide:sc= -0.533 X(o=-0.53,f=-0.056) USER MOD Single : A 659 ASN :FLIP amide:sc= -0.0441 F(o=-1.2,f=-0.044) USER MOD Single : A 660 THR OG1 : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot 90:sc= 0.105 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0846 USER MOD Single : A 666 GLN : amide:sc= -1.66! C(o=-1.7!,f=-6.8!) USER MOD Single : A 669 THR OG1 : rot 29:sc= 0.832 USER MOD Single : A 674 THR OG1 : rot 38:sc= 0.865 USER MOD Single : A 676 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.185) USER MOD Single : A 677 CYS SG : rot 73:sc= 1.48 USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 104:sc= 0.866! USER MOD Single : A 691 ASN : amide:sc= -2.61! C(o=-2.6!,f=-3.3!) USER MOD Single : A 697 GLN : amide:sc= -0.259 K(o=-0.26,f=-2.1!) USER MOD Single : A 699 GLN : amide:sc= -0.62 K(o=-0.62,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.110 -5.025 -0.885 1.00 0.00 N ATOM 11 CA TRP A 656 -3.878 -5.024 -0.045 1.00 0.00 C ATOM 12 C TRP A 656 -3.996 -6.060 1.076 1.00 0.00 C ATOM 13 O TRP A 656 -4.994 -6.131 1.766 1.00 0.00 O ATOM 14 CB TRP A 656 -3.796 -3.614 0.536 1.00 0.00 C ATOM 15 CG TRP A 656 -2.667 -3.539 1.512 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.412 -3.127 1.218 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.665 -3.878 2.930 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.641 -3.189 2.365 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.368 -3.645 3.446 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.652 -4.357 3.810 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.061 -3.880 4.787 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.347 -4.594 5.161 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.054 -4.357 5.648 1.00 0.00 C ATOM 0 HA TRP A 656 -2.989 -5.281 -0.620 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.648 -2.888 -0.264 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.734 -3.358 1.029 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.068 -2.803 0.247 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.345 -2.929 2.407 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.651 -4.544 3.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.063 -3.695 5.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.113 -4.961 5.828 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.825 -4.543 6.687 1.00 0.00 H new ATOM 34 N GLN A 657 -2.985 -6.862 1.262 1.00 0.00 N ATOM 35 CA GLN A 657 -3.038 -7.892 2.339 1.00 0.00 C ATOM 36 C GLN A 657 -1.845 -7.723 3.285 1.00 0.00 C ATOM 37 O GLN A 657 -0.884 -7.048 2.973 1.00 0.00 O ATOM 38 CB GLN A 657 -2.959 -9.233 1.609 1.00 0.00 C ATOM 39 CG GLN A 657 -4.352 -9.633 1.123 1.00 0.00 C ATOM 40 CD GLN A 657 -5.137 -10.256 2.279 1.00 0.00 C ATOM 41 OE1 GLN A 657 -6.276 -9.904 2.515 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.571 -11.172 3.017 1.00 0.00 N ATOM 0 H GLN A 657 -2.124 -6.849 0.715 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.940 -7.813 2.946 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -2.275 -9.159 0.764 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.561 -9.999 2.275 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.880 -8.760 0.740 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -4.272 -10.343 0.300 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -3.615 -11.468 2.819 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -5.085 -11.592 3.792 1.00 0.00 H new ATOM 51 N VAL A 658 -1.900 -8.331 4.438 1.00 0.00 N ATOM 52 CA VAL A 658 -0.769 -8.205 5.402 1.00 0.00 C ATOM 53 C VAL A 658 0.264 -9.305 5.150 1.00 0.00 C ATOM 54 O VAL A 658 -0.048 -10.355 4.625 1.00 0.00 O ATOM 55 CB VAL A 658 -1.405 -8.374 6.781 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.554 -7.377 6.939 1.00 0.00 C ATOM 57 CG2 VAL A 658 -1.946 -9.800 6.921 1.00 0.00 C ATOM 0 H VAL A 658 -2.678 -8.909 4.755 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.248 -7.252 5.307 1.00 0.00 H new ATOM 0 HB VAL A 658 -0.656 -8.191 7.551 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.008 -7.498 7.923 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.171 -6.361 6.838 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.303 -7.560 6.169 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -2.400 -9.922 7.904 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.695 -9.982 6.150 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -1.128 -10.512 6.808 1.00 0.00 H new ATOM 67 N ASN A 659 1.494 -9.072 5.519 1.00 0.00 N ATOM 68 CA ASN A 659 2.545 -10.106 5.300 1.00 0.00 C ATOM 69 C ASN A 659 2.729 -10.356 3.801 1.00 0.00 C ATOM 70 O ASN A 659 2.717 -11.482 3.343 1.00 0.00 O ATOM 71 CB ASN A 659 2.014 -11.362 5.990 1.00 0.00 C ATOM 72 CG ASN A 659 3.188 -12.197 6.502 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.363 -12.053 5.954 1.00 0.00 O flip ATOM 74 ND2 ASN A 659 3.034 -12.990 7.411 1.00 0.00 N flip ATOM 0 H ASN A 659 1.816 -8.212 5.962 1.00 0.00 H new ATOM 0 HA ASN A 659 3.514 -9.803 5.696 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.361 -11.086 6.818 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.414 -11.947 5.293 1.00 0.00 H new ATOM 0 HD21 ASN A 659 2.115 -13.103 7.839 1.00 0.00 H new ATOM 0 HD22 ASN A 659 3.824 -13.543 7.745 1.00 0.00 H new ATOM 81 N THR A 660 2.894 -9.315 3.033 1.00 0.00 N ATOM 82 CA THR A 660 3.072 -9.496 1.563 1.00 0.00 C ATOM 83 C THR A 660 4.206 -8.604 1.051 1.00 0.00 C ATOM 84 O THR A 660 4.600 -7.653 1.694 1.00 0.00 O ATOM 85 CB THR A 660 1.738 -9.073 0.949 1.00 0.00 C ATOM 86 OG1 THR A 660 0.693 -9.862 1.502 1.00 0.00 O ATOM 87 CG2 THR A 660 1.784 -9.276 -0.566 1.00 0.00 C ATOM 0 H THR A 660 2.913 -8.348 3.358 1.00 0.00 H new ATOM 0 HA THR A 660 3.335 -10.521 1.302 1.00 0.00 H new ATOM 0 HB THR A 660 1.555 -8.021 1.167 1.00 0.00 H new ATOM 0 HG1 THR A 660 -0.164 -9.591 1.111 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.832 -8.974 -1.003 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.586 -8.671 -0.990 1.00 0.00 H new ATOM 0 HG23 THR A 660 1.967 -10.328 -0.787 1.00 0.00 H new ATOM 95 N ALA A 661 4.732 -8.904 -0.104 1.00 0.00 N ATOM 96 CA ALA A 661 5.838 -8.072 -0.657 1.00 0.00 C ATOM 97 C ALA A 661 5.341 -7.270 -1.862 1.00 0.00 C ATOM 98 O ALA A 661 4.769 -7.813 -2.787 1.00 0.00 O ATOM 99 CB ALA A 661 6.912 -9.073 -1.084 1.00 0.00 C ATOM 0 H ALA A 661 4.444 -9.689 -0.689 1.00 0.00 H new ATOM 0 HA ALA A 661 6.218 -7.353 0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.763 -8.537 -1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.237 -9.649 -0.218 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.502 -9.748 -1.836 1.00 0.00 H new ATOM 105 N TYR A 662 5.552 -5.983 -1.860 1.00 0.00 N ATOM 106 CA TYR A 662 5.088 -5.148 -3.005 1.00 0.00 C ATOM 107 C TYR A 662 6.279 -4.470 -3.686 1.00 0.00 C ATOM 108 O TYR A 662 7.324 -4.285 -3.093 1.00 0.00 O ATOM 109 CB TYR A 662 4.162 -4.102 -2.384 1.00 0.00 C ATOM 110 CG TYR A 662 2.842 -4.740 -2.025 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.185 -5.559 -2.951 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.275 -4.513 -0.765 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.960 -6.150 -2.616 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.051 -5.104 -0.432 1.00 0.00 C ATOM 115 CZ TYR A 662 0.393 -5.923 -1.357 1.00 0.00 C ATOM 116 OH TYR A 662 -0.813 -6.505 -1.027 1.00 0.00 O ATOM 0 H TYR A 662 6.026 -5.472 -1.115 1.00 0.00 H new ATOM 0 HA TYR A 662 4.582 -5.741 -3.767 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.625 -3.675 -1.494 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.002 -3.282 -3.084 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.622 -5.735 -3.923 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.782 -3.882 -0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.453 -6.782 -3.330 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.614 -4.928 0.540 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.652 -7.380 -0.616 1.00 0.00 H new ATOM 126 N THR A 663 6.131 -4.095 -4.928 1.00 0.00 N ATOM 127 CA THR A 663 7.253 -3.424 -5.646 1.00 0.00 C ATOM 128 C THR A 663 6.976 -1.923 -5.761 1.00 0.00 C ATOM 129 O THR A 663 5.882 -1.464 -5.504 1.00 0.00 O ATOM 130 CB THR A 663 7.284 -4.075 -7.031 1.00 0.00 C ATOM 131 OG1 THR A 663 6.014 -4.650 -7.310 1.00 0.00 O ATOM 132 CG2 THR A 663 8.359 -5.163 -7.065 1.00 0.00 C ATOM 0 H THR A 663 5.281 -4.224 -5.477 1.00 0.00 H new ATOM 0 HA THR A 663 8.205 -3.534 -5.126 1.00 0.00 H new ATOM 0 HB THR A 663 7.515 -3.320 -7.782 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.031 -5.066 -8.197 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.378 -5.625 -8.052 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.332 -4.720 -6.852 1.00 0.00 H new ATOM 0 HG23 THR A 663 8.134 -5.921 -6.315 1.00 0.00 H new ATOM 140 N ALA A 664 7.959 -1.154 -6.145 1.00 0.00 N ATOM 141 CA ALA A 664 7.747 0.316 -6.275 1.00 0.00 C ATOM 142 C ALA A 664 6.773 0.612 -7.418 1.00 0.00 C ATOM 143 O ALA A 664 7.003 0.243 -8.553 1.00 0.00 O ATOM 144 CB ALA A 664 9.129 0.892 -6.584 1.00 0.00 C ATOM 0 H ALA A 664 8.898 -1.480 -6.374 1.00 0.00 H new ATOM 0 HA ALA A 664 7.318 0.751 -5.373 1.00 0.00 H new ATOM 0 HB1 ALA A 664 9.056 1.974 -6.694 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.812 0.656 -5.768 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.506 0.458 -7.510 1.00 0.00 H new ATOM 150 N GLY A 665 5.686 1.275 -7.130 1.00 0.00 N ATOM 151 CA GLY A 665 4.700 1.592 -8.203 1.00 0.00 C ATOM 152 C GLY A 665 3.590 0.540 -8.204 1.00 0.00 C ATOM 153 O GLY A 665 2.949 0.299 -9.208 1.00 0.00 O ATOM 0 H GLY A 665 5.438 1.611 -6.199 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.276 2.583 -8.041 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.197 1.613 -9.173 1.00 0.00 H new ATOM 157 N GLN A 666 3.355 -0.090 -7.086 1.00 0.00 N ATOM 158 CA GLN A 666 2.286 -1.127 -7.023 1.00 0.00 C ATOM 159 C GLN A 666 0.922 -0.470 -6.793 1.00 0.00 C ATOM 160 O GLN A 666 0.826 0.716 -6.548 1.00 0.00 O ATOM 161 CB GLN A 666 2.662 -2.013 -5.835 1.00 0.00 C ATOM 162 CG GLN A 666 3.051 -3.403 -6.339 1.00 0.00 C ATOM 163 CD GLN A 666 1.832 -4.074 -6.977 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.330 -3.614 -7.983 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.333 -5.148 -6.430 1.00 0.00 N ATOM 0 H GLN A 666 3.857 0.068 -6.213 1.00 0.00 H new ATOM 0 HA GLN A 666 2.210 -1.697 -7.949 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.491 -1.569 -5.284 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.823 -2.087 -5.143 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.859 -3.325 -7.067 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.423 -4.010 -5.514 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.755 -5.533 -5.585 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.521 -5.602 -6.847 1.00 0.00 H new ATOM 174 N LEU A 667 -0.133 -1.234 -6.868 1.00 0.00 N ATOM 175 CA LEU A 667 -1.490 -0.654 -6.651 1.00 0.00 C ATOM 176 C LEU A 667 -2.334 -1.594 -5.786 1.00 0.00 C ATOM 177 O LEU A 667 -2.939 -2.527 -6.274 1.00 0.00 O ATOM 178 CB LEU A 667 -2.094 -0.520 -8.048 1.00 0.00 C ATOM 179 CG LEU A 667 -1.509 0.713 -8.739 1.00 0.00 C ATOM 180 CD1 LEU A 667 -1.735 0.609 -10.248 1.00 0.00 C ATOM 181 CD2 LEU A 667 -2.198 1.971 -8.204 1.00 0.00 C ATOM 0 H LEU A 667 -0.115 -2.234 -7.070 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.451 0.304 -6.133 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.882 -1.414 -8.635 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.178 -0.432 -7.980 1.00 0.00 H new ATOM 0 HG LEU A 667 -0.439 0.770 -8.537 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -1.318 1.488 -10.740 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -1.244 -0.287 -10.629 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -2.804 0.552 -10.453 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -1.782 2.851 -8.695 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -3.268 1.914 -8.406 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -2.036 2.045 -7.129 1.00 0.00 H new ATOM 193 N VAL A 668 -2.377 -1.351 -4.505 1.00 0.00 N ATOM 194 CA VAL A 668 -3.180 -2.227 -3.604 1.00 0.00 C ATOM 195 C VAL A 668 -4.460 -1.503 -3.174 1.00 0.00 C ATOM 196 O VAL A 668 -4.672 -0.354 -3.503 1.00 0.00 O ATOM 197 CB VAL A 668 -2.275 -2.487 -2.394 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.849 -2.777 -2.868 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.261 -1.251 -1.488 1.00 0.00 C ATOM 0 H VAL A 668 -1.891 -0.583 -4.042 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.485 -3.154 -4.089 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.657 -3.345 -1.840 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.209 -2.961 -2.005 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.851 -3.656 -3.512 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.469 -1.920 -3.425 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.617 -1.437 -0.628 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.882 -0.395 -2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.274 -1.040 -1.144 1.00 0.00 H new ATOM 209 N THR A 669 -5.308 -2.163 -2.436 1.00 0.00 N ATOM 210 CA THR A 669 -6.567 -1.506 -1.980 1.00 0.00 C ATOM 211 C THR A 669 -6.878 -1.909 -0.535 1.00 0.00 C ATOM 212 O THR A 669 -7.171 -3.053 -0.251 1.00 0.00 O ATOM 213 CB THR A 669 -7.654 -2.017 -2.927 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.718 -3.433 -2.849 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.327 -1.595 -4.359 1.00 0.00 C ATOM 0 H THR A 669 -5.185 -3.128 -2.129 1.00 0.00 H new ATOM 0 HA THR A 669 -6.494 -0.419 -1.999 1.00 0.00 H new ATOM 0 HB THR A 669 -8.616 -1.593 -2.639 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.437 -3.724 -1.957 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.103 -1.960 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.280 -0.508 -4.416 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.365 -2.016 -4.652 1.00 0.00 H new ATOM 287 N THR A 674 -8.107 2.935 -1.917 1.00 0.00 N ATOM 288 CA THR A 674 -7.227 2.722 -3.101 1.00 0.00 C ATOM 289 C THR A 674 -5.813 3.214 -2.781 1.00 0.00 C ATOM 290 O THR A 674 -5.606 4.367 -2.458 1.00 0.00 O ATOM 291 CB THR A 674 -7.849 3.560 -4.219 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.146 3.989 -3.825 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.954 2.718 -5.490 1.00 0.00 C ATOM 0 HA THR A 674 -7.151 1.672 -3.384 1.00 0.00 H new ATOM 0 HB THR A 674 -7.222 4.430 -4.412 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.143 4.205 -2.869 1.00 0.00 H new ATOM 0 HG21 THR A 674 -8.397 3.315 -6.287 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.959 2.390 -5.793 1.00 0.00 H new ATOM 0 HG23 THR A 674 -8.580 1.847 -5.299 1.00 0.00 H new ATOM 301 N TYR A 675 -4.841 2.348 -2.852 1.00 0.00 N ATOM 302 CA TYR A 675 -3.450 2.776 -2.531 1.00 0.00 C ATOM 303 C TYR A 675 -2.468 2.310 -3.608 1.00 0.00 C ATOM 304 O TYR A 675 -2.737 1.397 -4.360 1.00 0.00 O ATOM 305 CB TYR A 675 -3.143 2.110 -1.193 1.00 0.00 C ATOM 306 CG TYR A 675 -3.603 3.015 -0.080 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.964 3.098 0.236 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.672 3.780 0.627 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.393 3.946 1.263 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.099 4.628 1.653 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.460 4.712 1.971 1.00 0.00 C ATOM 312 OH TYR A 675 -4.882 5.550 2.983 1.00 0.00 O ATOM 0 H TYR A 675 -4.948 1.369 -3.117 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.355 3.861 -2.486 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.647 1.146 -1.127 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.074 1.917 -1.104 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.683 2.508 -0.313 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.622 3.716 0.381 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.443 4.009 1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.379 5.218 2.200 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.108 6.008 3.372 1.00 0.00 H new ATOM 322 N LYS A 676 -1.326 2.940 -3.683 1.00 0.00 N ATOM 323 CA LYS A 676 -0.314 2.546 -4.703 1.00 0.00 C ATOM 324 C LYS A 676 1.091 2.609 -4.088 1.00 0.00 C ATOM 325 O LYS A 676 1.543 3.650 -3.654 1.00 0.00 O ATOM 326 CB LYS A 676 -0.478 3.577 -5.826 1.00 0.00 C ATOM 327 CG LYS A 676 0.800 3.657 -6.666 1.00 0.00 C ATOM 328 CD LYS A 676 1.430 5.039 -6.493 1.00 0.00 C ATOM 329 CE LYS A 676 2.153 5.437 -7.783 1.00 0.00 C ATOM 330 NZ LYS A 676 3.605 5.325 -7.466 1.00 0.00 N ATOM 0 H LYS A 676 -1.050 3.714 -3.078 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.448 1.529 -5.070 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -1.321 3.303 -6.460 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -0.703 4.555 -5.401 1.00 0.00 H new ATOM 0 HG2 LYS A 676 1.502 2.883 -6.356 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.571 3.478 -7.716 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.661 5.773 -6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 676 2.132 5.029 -5.659 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.878 4.780 -8.608 1.00 0.00 H new ATOM 0 HE3 LYS A 676 1.892 6.452 -8.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 4.158 5.382 -8.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 3.883 6.101 -6.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 3.789 4.414 -7.000 1.00 0.00 H new ATOM 344 N CYS A 677 1.780 1.501 -4.044 1.00 0.00 N ATOM 345 CA CYS A 677 3.151 1.494 -3.453 1.00 0.00 C ATOM 346 C CYS A 677 4.126 2.267 -4.346 1.00 0.00 C ATOM 347 O CYS A 677 3.981 2.303 -5.552 1.00 0.00 O ATOM 348 CB CYS A 677 3.541 0.018 -3.386 1.00 0.00 C ATOM 349 SG CYS A 677 4.134 -0.374 -1.721 1.00 0.00 S ATOM 0 H CYS A 677 1.453 0.599 -4.392 1.00 0.00 H new ATOM 0 HA CYS A 677 3.179 1.972 -2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.684 -0.607 -3.635 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.317 -0.198 -4.120 1.00 0.00 H new ATOM 0 HG CYS A 677 3.130 -0.392 -0.896 1.00 0.00 H new ATOM 355 N LEU A 678 5.118 2.886 -3.762 1.00 0.00 N ATOM 356 CA LEU A 678 6.099 3.657 -4.580 1.00 0.00 C ATOM 357 C LEU A 678 7.515 3.113 -4.373 1.00 0.00 C ATOM 358 O LEU A 678 8.427 3.436 -5.110 1.00 0.00 O ATOM 359 CB LEU A 678 5.997 5.093 -4.068 1.00 0.00 C ATOM 360 CG LEU A 678 7.096 5.940 -4.709 1.00 0.00 C ATOM 361 CD1 LEU A 678 6.482 7.207 -5.305 1.00 0.00 C ATOM 362 CD2 LEU A 678 8.127 6.324 -3.646 1.00 0.00 C ATOM 0 H LEU A 678 5.291 2.891 -2.757 1.00 0.00 H new ATOM 0 HA LEU A 678 5.889 3.586 -5.647 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.017 5.507 -4.307 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.095 5.112 -2.983 1.00 0.00 H new ATOM 0 HG LEU A 678 7.583 5.367 -5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 678 7.266 7.811 -5.762 1.00 0.00 H new ATOM 0 HD12 LEU A 678 5.747 6.934 -6.062 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.995 7.781 -4.517 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.912 6.928 -4.102 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.640 6.897 -2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.565 5.421 -3.221 1.00 0.00 H new ATOM 374 N GLN A 679 7.711 2.293 -3.378 1.00 0.00 N ATOM 375 CA GLN A 679 9.071 1.735 -3.132 1.00 0.00 C ATOM 376 C GLN A 679 8.982 0.236 -2.809 1.00 0.00 C ATOM 377 O GLN A 679 8.037 -0.202 -2.184 1.00 0.00 O ATOM 378 CB GLN A 679 9.606 2.515 -1.929 1.00 0.00 C ATOM 379 CG GLN A 679 10.839 3.316 -2.348 1.00 0.00 C ATOM 380 CD GLN A 679 11.916 3.201 -1.268 1.00 0.00 C ATOM 381 OE1 GLN A 679 12.868 2.462 -1.420 1.00 0.00 O ATOM 382 NE2 GLN A 679 11.805 3.907 -0.175 1.00 0.00 N ATOM 0 H GLN A 679 6.990 1.985 -2.725 1.00 0.00 H new ATOM 0 HA GLN A 679 9.721 1.831 -4.002 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.837 3.185 -1.546 1.00 0.00 H new ATOM 0 HB3 GLN A 679 9.862 1.829 -1.122 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.221 2.944 -3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.572 4.362 -2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 679 11.006 4.527 -0.048 1.00 0.00 H new ATOM 0 HE22 GLN A 679 12.518 3.838 0.551 1.00 0.00 H new ATOM 391 N PRO A 680 9.970 -0.507 -3.249 1.00 0.00 N ATOM 392 CA PRO A 680 9.994 -1.970 -3.002 1.00 0.00 C ATOM 393 C PRO A 680 10.049 -2.267 -1.502 1.00 0.00 C ATOM 394 O PRO A 680 11.039 -2.010 -0.848 1.00 0.00 O ATOM 395 CB PRO A 680 11.291 -2.406 -3.689 1.00 0.00 C ATOM 396 CG PRO A 680 11.966 -1.168 -4.310 1.00 0.00 C ATOM 397 CD PRO A 680 11.106 0.066 -4.009 1.00 0.00 C ATOM 0 HA PRO A 680 9.110 -2.487 -3.374 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.959 -2.878 -2.969 1.00 0.00 H new ATOM 0 HB3 PRO A 680 11.079 -3.147 -4.460 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.968 -1.039 -3.901 1.00 0.00 H new ATOM 0 HG3 PRO A 680 12.076 -1.298 -5.387 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.651 0.807 -3.425 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.774 0.561 -4.922 1.00 0.00 H new ATOM 405 N HIS A 681 8.998 -2.814 -0.954 1.00 0.00 N ATOM 406 CA HIS A 681 8.997 -3.133 0.503 1.00 0.00 C ATOM 407 C HIS A 681 7.991 -4.250 0.796 1.00 0.00 C ATOM 408 O HIS A 681 7.588 -4.981 -0.087 1.00 0.00 O ATOM 409 CB HIS A 681 8.583 -1.835 1.197 1.00 0.00 C ATOM 410 CG HIS A 681 9.730 -0.862 1.156 1.00 0.00 C ATOM 411 ND1 HIS A 681 11.031 -1.244 1.435 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.788 0.477 0.854 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.812 -0.159 1.296 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.104 0.919 0.943 1.00 0.00 N ATOM 0 H HIS A 681 8.140 -3.054 -1.452 1.00 0.00 H new ATOM 0 HA HIS A 681 9.969 -3.483 0.851 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.710 -1.407 0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.298 -2.036 2.230 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.341 -2.179 1.698 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.941 1.092 0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.881 -0.158 1.451 1.00 0.00 H new ATOM 422 N THR A 682 7.583 -4.394 2.028 1.00 0.00 N ATOM 423 CA THR A 682 6.607 -5.469 2.368 1.00 0.00 C ATOM 424 C THR A 682 5.531 -4.939 3.320 1.00 0.00 C ATOM 425 O THR A 682 5.822 -4.272 4.294 1.00 0.00 O ATOM 426 CB THR A 682 7.437 -6.556 3.054 1.00 0.00 C ATOM 427 OG1 THR A 682 8.198 -7.255 2.080 1.00 0.00 O ATOM 428 CG2 THR A 682 6.506 -7.533 3.776 1.00 0.00 C ATOM 0 H THR A 682 7.883 -3.815 2.812 1.00 0.00 H new ATOM 0 HA THR A 682 6.089 -5.843 1.485 1.00 0.00 H new ATOM 0 HB THR A 682 8.109 -6.097 3.779 1.00 0.00 H new ATOM 0 HG1 THR A 682 8.731 -7.950 2.519 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.098 -8.307 4.264 1.00 0.00 H new ATOM 0 HG22 THR A 682 5.924 -6.995 4.524 1.00 0.00 H new ATOM 0 HG23 THR A 682 5.832 -7.994 3.054 1.00 0.00 H new ATOM 436 N SER A 683 4.289 -5.240 3.050 1.00 0.00 N ATOM 437 CA SER A 683 3.194 -4.765 3.942 1.00 0.00 C ATOM 438 C SER A 683 3.087 -5.681 5.165 1.00 0.00 C ATOM 439 O SER A 683 3.370 -6.860 5.093 1.00 0.00 O ATOM 440 CB SER A 683 1.925 -4.851 3.094 1.00 0.00 C ATOM 441 OG SER A 683 2.063 -4.015 1.953 1.00 0.00 O ATOM 0 H SER A 683 3.986 -5.795 2.249 1.00 0.00 H new ATOM 0 HA SER A 683 3.366 -3.754 4.311 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.750 -5.881 2.785 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.060 -4.543 3.682 1.00 0.00 H new ATOM 0 HG SER A 683 2.252 -4.566 1.165 1.00 0.00 H new ATOM 447 N LEU A 684 2.681 -5.148 6.284 1.00 0.00 N ATOM 448 CA LEU A 684 2.559 -5.992 7.507 1.00 0.00 C ATOM 449 C LEU A 684 1.523 -5.396 8.466 1.00 0.00 C ATOM 450 O LEU A 684 0.893 -4.399 8.175 1.00 0.00 O ATOM 451 CB LEU A 684 3.958 -5.990 8.135 1.00 0.00 C ATOM 452 CG LEU A 684 4.171 -4.705 8.943 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.635 -4.608 9.374 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.815 -3.495 8.080 1.00 0.00 C ATOM 0 H LEU A 684 2.429 -4.167 6.405 1.00 0.00 H new ATOM 0 HA LEU A 684 2.223 -7.004 7.280 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.076 -6.859 8.782 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.715 -6.068 7.355 1.00 0.00 H new ATOM 0 HG LEU A 684 3.533 -4.723 9.826 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.785 -3.694 9.948 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.891 -5.470 9.990 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.274 -4.591 8.491 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.966 -2.581 8.655 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.453 -3.478 7.196 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.771 -3.562 7.773 1.00 0.00 H new ATOM 466 N ALA A 685 1.343 -6.002 9.607 1.00 0.00 N ATOM 467 CA ALA A 685 0.351 -5.473 10.584 1.00 0.00 C ATOM 468 C ALA A 685 0.780 -4.091 11.082 1.00 0.00 C ATOM 469 O ALA A 685 1.285 -3.943 12.177 1.00 0.00 O ATOM 470 CB ALA A 685 0.354 -6.483 11.733 1.00 0.00 C ATOM 0 H ALA A 685 1.840 -6.841 9.905 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.640 -5.356 10.145 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.354 -6.165 12.499 1.00 0.00 H new ATOM 0 HB2 ALA A 685 0.065 -7.464 11.356 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.353 -6.540 12.164 1.00 0.00 H new ATOM 476 N GLY A 686 0.583 -3.074 10.286 1.00 0.00 N ATOM 477 CA GLY A 686 0.981 -1.704 10.718 1.00 0.00 C ATOM 478 C GLY A 686 0.903 -0.742 9.531 1.00 0.00 C ATOM 479 O GLY A 686 0.617 0.429 9.688 1.00 0.00 O ATOM 0 H GLY A 686 0.165 -3.133 9.358 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.326 -1.361 11.519 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.994 -1.719 11.119 1.00 0.00 H new ATOM 483 N TRP A 687 1.157 -1.220 8.343 1.00 0.00 N ATOM 484 CA TRP A 687 1.100 -0.322 7.151 1.00 0.00 C ATOM 485 C TRP A 687 -0.330 -0.246 6.607 1.00 0.00 C ATOM 486 O TRP A 687 -0.543 -0.107 5.419 1.00 0.00 O ATOM 487 CB TRP A 687 2.030 -0.970 6.124 1.00 0.00 C ATOM 488 CG TRP A 687 3.452 -0.665 6.474 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.855 -0.038 7.603 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.661 -0.960 5.715 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.234 0.070 7.585 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.777 -0.483 6.443 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.896 -1.589 4.478 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.079 -0.625 5.962 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.205 -1.733 3.991 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.294 -1.252 4.732 1.00 0.00 C ATOM 0 H TRP A 687 1.401 -2.190 8.145 1.00 0.00 H new ATOM 0 HA TRP A 687 1.401 0.698 7.390 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.873 -2.048 6.105 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.802 -0.597 5.125 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.207 0.320 8.389 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.783 0.506 8.326 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.064 -1.963 3.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.915 -0.253 6.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.374 -2.217 3.040 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.299 -1.366 4.352 1.00 0.00 H new ATOM 507 N GLU A 688 -1.311 -0.338 7.462 1.00 0.00 N ATOM 508 CA GLU A 688 -2.725 -0.273 6.980 1.00 0.00 C ATOM 509 C GLU A 688 -3.221 1.181 6.949 1.00 0.00 C ATOM 510 O GLU A 688 -3.789 1.608 5.962 1.00 0.00 O ATOM 511 CB GLU A 688 -3.571 -1.114 7.955 1.00 0.00 C ATOM 512 CG GLU A 688 -2.699 -2.149 8.677 1.00 0.00 C ATOM 513 CD GLU A 688 -3.545 -3.378 9.021 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.590 -3.202 9.627 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.133 -4.472 8.671 1.00 0.00 O ATOM 0 H GLU A 688 -1.199 -0.455 8.469 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.805 -0.661 5.964 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.049 -0.461 8.685 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.368 -1.620 7.410 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.859 -2.438 8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.280 -1.717 9.586 1.00 0.00 H new ATOM 522 N PRO A 689 -2.999 1.905 8.023 1.00 0.00 N ATOM 523 CA PRO A 689 -3.442 3.320 8.090 1.00 0.00 C ATOM 524 C PRO A 689 -2.599 4.199 7.157 1.00 0.00 C ATOM 525 O PRO A 689 -2.802 5.392 7.067 1.00 0.00 O ATOM 526 CB PRO A 689 -3.182 3.682 9.557 1.00 0.00 C ATOM 527 CG PRO A 689 -2.586 2.453 10.269 1.00 0.00 C ATOM 528 CD PRO A 689 -2.310 1.368 9.220 1.00 0.00 C ATOM 0 HA PRO A 689 -4.477 3.467 7.781 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.496 4.526 9.622 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.110 3.987 10.041 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.665 2.724 10.785 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.277 2.081 11.025 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.242 1.231 9.048 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.711 0.400 9.520 1.00 0.00 H new ATOM 536 N SER A 690 -1.644 3.620 6.475 1.00 0.00 N ATOM 537 CA SER A 690 -0.782 4.424 5.560 1.00 0.00 C ATOM 538 C SER A 690 -0.047 5.509 6.351 1.00 0.00 C ATOM 539 O SER A 690 -0.108 6.677 6.024 1.00 0.00 O ATOM 540 CB SER A 690 -1.732 5.053 4.543 1.00 0.00 C ATOM 541 OG SER A 690 -2.184 6.309 5.030 1.00 0.00 O ATOM 0 H SER A 690 -1.425 2.625 6.513 1.00 0.00 H new ATOM 0 HA SER A 690 -0.024 3.811 5.071 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.224 5.183 3.587 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.581 4.393 4.366 1.00 0.00 H new ATOM 0 HG SER A 690 -2.847 6.166 5.737 1.00 0.00 H new ATOM 547 N ASN A 691 0.646 5.132 7.390 1.00 0.00 N ATOM 548 CA ASN A 691 1.383 6.146 8.200 1.00 0.00 C ATOM 549 C ASN A 691 2.756 6.428 7.581 1.00 0.00 C ATOM 550 O ASN A 691 3.634 6.973 8.218 1.00 0.00 O ATOM 551 CB ASN A 691 1.538 5.515 9.585 1.00 0.00 C ATOM 552 CG ASN A 691 2.345 4.221 9.472 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.559 4.242 9.512 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.716 3.087 9.332 1.00 0.00 N ATOM 0 H ASN A 691 0.735 4.169 7.714 1.00 0.00 H new ATOM 0 HA ASN A 691 0.855 7.098 8.243 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.039 6.210 10.258 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.557 5.308 10.013 1.00 0.00 H new ATOM 0 HD21 ASN A 691 2.243 2.217 9.256 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.697 3.070 9.298 1.00 0.00 H new ATOM 561 N VAL A 692 2.945 6.062 6.344 1.00 0.00 N ATOM 562 CA VAL A 692 4.259 6.311 5.683 1.00 0.00 C ATOM 563 C VAL A 692 4.034 6.831 4.258 1.00 0.00 C ATOM 564 O VAL A 692 4.155 6.088 3.305 1.00 0.00 O ATOM 565 CB VAL A 692 4.960 4.951 5.656 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.521 4.637 7.043 1.00 0.00 C ATOM 567 CG2 VAL A 692 3.960 3.864 5.256 1.00 0.00 C ATOM 0 H VAL A 692 2.247 5.601 5.761 1.00 0.00 H new ATOM 0 HA VAL A 692 4.853 7.059 6.209 1.00 0.00 H new ATOM 0 HB VAL A 692 5.773 4.981 4.931 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.020 3.668 7.023 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.237 5.408 7.329 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.707 4.611 7.767 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.462 2.897 5.238 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.145 3.836 5.979 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.560 4.084 4.266 1.00 0.00 H new ATOM 577 N PRO A 693 3.708 8.097 4.157 1.00 0.00 N ATOM 578 CA PRO A 693 3.458 8.720 2.834 1.00 0.00 C ATOM 579 C PRO A 693 4.721 8.682 1.968 1.00 0.00 C ATOM 580 O PRO A 693 4.687 8.989 0.794 1.00 0.00 O ATOM 581 CB PRO A 693 3.090 10.161 3.205 1.00 0.00 C ATOM 582 CG PRO A 693 3.147 10.310 4.738 1.00 0.00 C ATOM 583 CD PRO A 693 3.572 8.969 5.349 1.00 0.00 C ATOM 0 HA PRO A 693 2.688 8.213 2.252 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.780 10.860 2.732 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.092 10.402 2.839 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.854 11.092 5.015 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.173 10.609 5.125 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.510 9.053 5.898 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.827 8.588 6.047 1.00 0.00 H new ATOM 591 N ALA A 694 5.835 8.313 2.537 1.00 0.00 N ATOM 592 CA ALA A 694 7.096 8.265 1.744 1.00 0.00 C ATOM 593 C ALA A 694 7.103 7.052 0.805 1.00 0.00 C ATOM 594 O ALA A 694 7.718 7.077 -0.243 1.00 0.00 O ATOM 595 CB ALA A 694 8.210 8.145 2.784 1.00 0.00 C ATOM 0 H ALA A 694 5.927 8.043 3.516 1.00 0.00 H new ATOM 0 HA ALA A 694 7.215 9.146 1.113 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.176 8.104 2.280 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.184 9.010 3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 694 8.066 7.236 3.368 1.00 0.00 H new ATOM 601 N LEU A 695 6.438 5.988 1.169 1.00 0.00 N ATOM 602 CA LEU A 695 6.433 4.786 0.285 1.00 0.00 C ATOM 603 C LEU A 695 4.996 4.358 -0.051 1.00 0.00 C ATOM 604 O LEU A 695 4.772 3.555 -0.937 1.00 0.00 O ATOM 605 CB LEU A 695 7.213 3.715 1.081 1.00 0.00 C ATOM 606 CG LEU A 695 6.294 2.656 1.717 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.168 3.318 2.515 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.700 1.759 0.626 1.00 0.00 C ATOM 0 H LEU A 695 5.902 5.899 2.032 1.00 0.00 H new ATOM 0 HA LEU A 695 6.899 4.967 -0.684 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.923 3.222 0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.794 4.202 1.864 1.00 0.00 H new ATOM 0 HG LEU A 695 6.890 2.051 2.400 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.533 2.549 2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.596 3.932 3.308 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.572 3.946 1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.051 1.012 1.083 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.121 2.367 -0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.505 1.259 0.087 1.00 0.00 H new ATOM 620 N TRP A 696 4.022 4.887 0.638 1.00 0.00 N ATOM 621 CA TRP A 696 2.611 4.503 0.341 1.00 0.00 C ATOM 622 C TRP A 696 1.860 5.687 -0.276 1.00 0.00 C ATOM 623 O TRP A 696 1.307 6.515 0.421 1.00 0.00 O ATOM 624 CB TRP A 696 1.996 4.130 1.692 1.00 0.00 C ATOM 625 CG TRP A 696 1.998 2.640 1.858 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.363 1.989 2.987 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.628 1.610 0.893 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.244 0.627 2.778 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.794 0.343 1.504 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.171 1.649 -0.436 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.516 -0.841 0.819 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.889 0.460 -1.127 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.062 -0.783 -0.501 1.00 0.00 C ATOM 0 H TRP A 696 4.140 5.565 1.390 1.00 0.00 H new ATOM 0 HA TRP A 696 2.555 3.679 -0.370 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.561 4.596 2.500 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.977 4.511 1.755 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.694 2.457 3.902 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.462 -0.081 3.479 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.036 2.600 -0.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.651 -1.795 1.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.537 0.503 -2.147 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.845 -1.694 -1.039 1.00 0.00 H new ATOM 644 N GLN A 697 1.830 5.768 -1.577 1.00 0.00 N ATOM 645 CA GLN A 697 1.105 6.892 -2.238 1.00 0.00 C ATOM 646 C GLN A 697 -0.271 6.403 -2.698 1.00 0.00 C ATOM 647 O GLN A 697 -0.382 5.617 -3.617 1.00 0.00 O ATOM 648 CB GLN A 697 1.977 7.273 -3.438 1.00 0.00 C ATOM 649 CG GLN A 697 1.135 8.027 -4.472 1.00 0.00 C ATOM 650 CD GLN A 697 1.927 9.219 -5.013 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.757 9.775 -4.323 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.702 9.638 -6.229 1.00 0.00 N ATOM 0 H GLN A 697 2.275 5.106 -2.212 1.00 0.00 H new ATOM 0 HA GLN A 697 0.943 7.743 -1.576 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.810 7.895 -3.111 1.00 0.00 H new ATOM 0 HB3 GLN A 697 2.405 6.377 -3.887 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.861 7.359 -5.289 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.206 8.372 -4.017 1.00 0.00 H new ATOM 0 HE21 GLN A 697 1.005 9.171 -6.809 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.224 10.432 -6.599 1.00 0.00 H new ATOM 661 N LEU A 698 -1.319 6.847 -2.061 1.00 0.00 N ATOM 662 CA LEU A 698 -2.675 6.382 -2.466 1.00 0.00 C ATOM 663 C LEU A 698 -3.334 7.377 -3.423 1.00 0.00 C ATOM 664 O LEU A 698 -2.696 8.268 -3.949 1.00 0.00 O ATOM 665 CB LEU A 698 -3.465 6.272 -1.158 1.00 0.00 C ATOM 666 CG LEU A 698 -3.954 7.655 -0.722 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.464 7.755 -0.945 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.645 7.855 0.763 1.00 0.00 C ATOM 0 H LEU A 698 -1.296 7.507 -1.283 1.00 0.00 H new ATOM 0 HA LEU A 698 -2.636 5.432 -2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.315 5.603 -1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.837 5.838 -0.380 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.449 8.423 -1.308 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.813 8.740 -0.635 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.686 7.608 -2.002 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.970 6.989 -0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -3.992 8.839 1.077 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.153 7.088 1.347 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.570 7.781 0.924 1.00 0.00 H new ATOM 680 N GLN A 699 -4.610 7.225 -3.653 1.00 0.00 N ATOM 681 CA GLN A 699 -5.317 8.154 -4.580 1.00 0.00 C ATOM 682 C GLN A 699 -6.812 8.194 -4.253 1.00 0.00 C ATOM 683 CB GLN A 699 -5.089 7.569 -5.975 1.00 0.00 C ATOM 684 CG GLN A 699 -5.912 6.289 -6.135 1.00 0.00 C ATOM 685 CD GLN A 699 -7.185 6.592 -6.928 1.00 0.00 C ATOM 686 OE1 GLN A 699 -8.252 6.715 -6.363 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.115 6.720 -8.225 1.00 0.00 N ATOM 0 H GLN A 699 -5.193 6.498 -3.239 1.00 0.00 H new ATOM 0 HA GLN A 699 -4.948 9.177 -4.500 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.375 8.295 -6.736 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.031 7.354 -6.122 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.324 5.529 -6.649 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.169 5.885 -5.156 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -6.218 6.617 -8.700 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -7.957 6.923 -8.764 1.00 0.00 H new