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 679 GLN : amide:sc= -0.221 X(o=-4.8,f=-4.5) USER MOD Set 1.2: A 681 HIS : no HE2:sc= -4.54! C(o=-4.8!,f=-6.9!) USER MOD Set 2.1: A 675 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 690 SER OG : rot -67:sc= 0.0453! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 ASN : amide:sc= -0.321 K(o=-0.32,f=-2.4!) USER MOD Single : A 660 THR OG1 : rot 95:sc= 0.826 USER MOD Single : A 662 TYR OH : rot 50:sc= 0.541 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0381 USER MOD Single : A 666 GLN : amide:sc= -0.782 K(o=-0.78,f=-1.5) USER MOD Single : A 669 THR OG1 : rot 40:sc= 0.136 USER MOD Single : A 674 THR OG1 : rot 33:sc= 0.342 USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 CYS SG : rot -111:sc= -0.259 USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 125:sc= 2.28 USER MOD Single : A 691 ASN : amide:sc= -4.35! C(o=-4.4!,f=-7.3!) USER MOD Single : A 697 GLN : amide:sc= -0.242 K(o=-0.24,f=-3.1!) USER MOD Single : A 699 GLN : amide:sc= -0.716 K(o=-0.72,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.091 -5.160 -0.894 1.00 0.00 N ATOM 11 CA TRP A 656 -3.889 -5.162 -0.011 1.00 0.00 C ATOM 12 C TRP A 656 -3.947 -6.350 0.955 1.00 0.00 C ATOM 13 O TRP A 656 -4.915 -6.535 1.665 1.00 0.00 O ATOM 14 CB TRP A 656 -3.956 -3.842 0.756 1.00 0.00 C ATOM 15 CG TRP A 656 -2.782 -3.739 1.674 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.532 -3.383 1.302 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.726 -3.991 3.107 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.712 -3.397 2.416 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.403 -3.766 3.554 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.688 -4.388 4.054 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.046 -3.929 4.894 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.332 -4.553 5.402 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.014 -4.323 5.821 1.00 0.00 C ATOM 0 HA TRP A 656 -2.961 -5.256 -0.576 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.961 -3.004 0.059 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.883 -3.787 1.327 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.224 -3.129 0.299 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.281 -3.164 2.399 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.706 -4.567 3.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.029 -3.752 5.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.078 -4.859 6.121 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.747 -4.450 6.860 1.00 0.00 H new ATOM 34 N GLN A 657 -2.922 -7.156 0.985 1.00 0.00 N ATOM 35 CA GLN A 657 -2.925 -8.332 1.904 1.00 0.00 C ATOM 36 C GLN A 657 -1.794 -8.211 2.928 1.00 0.00 C ATOM 37 O GLN A 657 -0.636 -8.097 2.576 1.00 0.00 O ATOM 38 CB GLN A 657 -2.695 -9.543 1.000 1.00 0.00 C ATOM 39 CG GLN A 657 -3.767 -9.580 -0.090 1.00 0.00 C ATOM 40 CD GLN A 657 -4.610 -10.846 0.070 1.00 0.00 C ATOM 41 OE1 GLN A 657 -5.607 -10.844 0.765 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.248 -11.939 -0.546 1.00 0.00 N ATOM 0 H GLN A 657 -2.083 -7.053 0.414 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.856 -8.410 2.466 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.704 -9.490 0.548 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.728 -10.460 1.588 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.401 -8.696 -0.022 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.301 -9.562 -1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -3.412 -11.942 -1.130 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -4.802 -12.789 -0.444 1.00 0.00 H new ATOM 51 N VAL A 658 -2.116 -8.237 4.193 1.00 0.00 N ATOM 52 CA VAL A 658 -1.054 -8.127 5.233 1.00 0.00 C ATOM 53 C VAL A 658 0.004 -9.215 5.021 1.00 0.00 C ATOM 54 O VAL A 658 -0.302 -10.323 4.630 1.00 0.00 O ATOM 55 CB VAL A 658 -1.775 -8.331 6.564 1.00 0.00 C ATOM 56 CG1 VAL A 658 -3.005 -7.425 6.622 1.00 0.00 C ATOM 57 CG2 VAL A 658 -2.213 -9.792 6.687 1.00 0.00 C ATOM 0 H VAL A 658 -3.067 -8.329 4.551 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.537 -7.168 5.196 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.101 -8.082 7.384 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.520 -7.571 7.572 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.695 -6.384 6.533 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.679 -7.674 5.802 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -2.728 -9.939 7.637 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.887 -10.040 5.867 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -1.337 -10.439 6.645 1.00 0.00 H new ATOM 67 N ASN A 659 1.247 -8.903 5.271 1.00 0.00 N ATOM 68 CA ASN A 659 2.328 -9.914 5.080 1.00 0.00 C ATOM 69 C ASN A 659 2.528 -10.182 3.586 1.00 0.00 C ATOM 70 O ASN A 659 2.517 -11.313 3.141 1.00 0.00 O ATOM 71 CB ASN A 659 1.838 -11.176 5.794 1.00 0.00 C ATOM 72 CG ASN A 659 2.874 -11.613 6.833 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.685 -10.821 7.268 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.877 -12.849 7.252 1.00 0.00 N ATOM 0 H ASN A 659 1.562 -7.990 5.600 1.00 0.00 H new ATOM 0 HA ASN A 659 3.285 -9.577 5.479 1.00 0.00 H new ATOM 0 HB2 ASN A 659 0.881 -10.983 6.279 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.674 -11.975 5.071 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.561 -13.151 7.946 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.195 -13.513 6.886 1.00 0.00 H new ATOM 81 N THR A 660 2.709 -9.150 2.810 1.00 0.00 N ATOM 82 CA THR A 660 2.906 -9.344 1.346 1.00 0.00 C ATOM 83 C THR A 660 3.999 -8.405 0.828 1.00 0.00 C ATOM 84 O THR A 660 4.060 -7.247 1.190 1.00 0.00 O ATOM 85 CB THR A 660 1.558 -8.993 0.714 1.00 0.00 C ATOM 86 OG1 THR A 660 0.546 -9.818 1.274 1.00 0.00 O ATOM 87 CG2 THR A 660 1.627 -9.217 -0.797 1.00 0.00 C ATOM 0 H THR A 660 2.729 -8.180 3.126 1.00 0.00 H new ATOM 0 HA THR A 660 3.219 -10.360 1.105 1.00 0.00 H new ATOM 0 HB THR A 660 1.324 -7.947 0.912 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.115 -9.347 2.018 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.666 -8.967 -1.246 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.403 -8.582 -1.224 1.00 0.00 H new ATOM 0 HG23 THR A 660 1.861 -10.262 -1.000 1.00 0.00 H new ATOM 95 N ALA A 661 4.860 -8.895 -0.021 1.00 0.00 N ATOM 96 CA ALA A 661 5.945 -8.029 -0.565 1.00 0.00 C ATOM 97 C ALA A 661 5.404 -7.176 -1.715 1.00 0.00 C ATOM 98 O ALA A 661 4.727 -7.667 -2.598 1.00 0.00 O ATOM 99 CB ALA A 661 7.011 -9.002 -1.071 1.00 0.00 C ATOM 0 H ALA A 661 4.860 -9.856 -0.362 1.00 0.00 H new ATOM 0 HA ALA A 661 6.345 -7.343 0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.847 -8.441 -1.489 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.364 -9.617 -0.244 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.583 -9.642 -1.842 1.00 0.00 H new ATOM 105 N TYR A 662 5.693 -5.904 -1.714 1.00 0.00 N ATOM 106 CA TYR A 662 5.187 -5.027 -2.811 1.00 0.00 C ATOM 107 C TYR A 662 6.355 -4.375 -3.555 1.00 0.00 C ATOM 108 O TYR A 662 7.404 -4.127 -2.993 1.00 0.00 O ATOM 109 CB TYR A 662 4.342 -3.963 -2.112 1.00 0.00 C ATOM 110 CG TYR A 662 3.014 -4.555 -1.710 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.210 -5.184 -2.666 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.586 -4.472 -0.379 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.976 -5.732 -2.292 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.355 -5.019 -0.005 1.00 0.00 C ATOM 115 CZ TYR A 662 0.548 -5.649 -0.961 1.00 0.00 C ATOM 116 OH TYR A 662 -0.667 -6.188 -0.592 1.00 0.00 O ATOM 0 H TYR A 662 6.255 -5.434 -1.005 1.00 0.00 H new ATOM 0 HA TYR A 662 4.613 -5.586 -3.550 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.866 -3.588 -1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.187 -3.113 -2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.540 -5.247 -3.692 1.00 0.00 H new ATOM 0 HD2 TYR A 662 3.207 -3.985 0.359 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.355 -6.218 -3.030 1.00 0.00 H new ATOM 0 HE2 TYR A 662 1.026 -4.956 1.022 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.732 -7.107 -0.925 1.00 0.00 H new ATOM 126 N THR A 663 6.177 -4.089 -4.815 1.00 0.00 N ATOM 127 CA THR A 663 7.273 -3.447 -5.598 1.00 0.00 C ATOM 128 C THR A 663 6.977 -1.956 -5.778 1.00 0.00 C ATOM 129 O THR A 663 5.868 -1.504 -5.570 1.00 0.00 O ATOM 130 CB THR A 663 7.277 -4.163 -6.952 1.00 0.00 C ATOM 131 OG1 THR A 663 6.323 -5.217 -6.938 1.00 0.00 O ATOM 132 CG2 THR A 663 8.667 -4.736 -7.222 1.00 0.00 C ATOM 0 H THR A 663 5.320 -4.272 -5.337 1.00 0.00 H new ATOM 0 HA THR A 663 8.239 -3.527 -5.100 1.00 0.00 H new ATOM 0 HB THR A 663 7.018 -3.452 -7.737 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.326 -5.673 -7.806 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.670 -5.246 -8.186 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.397 -3.927 -7.237 1.00 0.00 H new ATOM 0 HG23 THR A 663 8.927 -5.445 -6.436 1.00 0.00 H new ATOM 140 N ALA A 664 7.960 -1.186 -6.160 1.00 0.00 N ATOM 141 CA ALA A 664 7.729 0.275 -6.347 1.00 0.00 C ATOM 142 C ALA A 664 6.740 0.518 -7.492 1.00 0.00 C ATOM 143 O ALA A 664 6.946 0.078 -8.606 1.00 0.00 O ATOM 144 CB ALA A 664 9.100 0.854 -6.695 1.00 0.00 C ATOM 0 H ALA A 664 8.910 -1.504 -6.350 1.00 0.00 H new ATOM 0 HA ALA A 664 7.303 0.739 -5.457 1.00 0.00 H new ATOM 0 HB1 ALA A 664 9.012 1.930 -6.848 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.795 0.659 -5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.471 0.387 -7.607 1.00 0.00 H new ATOM 150 N GLY A 665 5.670 1.217 -7.227 1.00 0.00 N ATOM 151 CA GLY A 665 4.672 1.489 -8.300 1.00 0.00 C ATOM 152 C GLY A 665 3.590 0.407 -8.282 1.00 0.00 C ATOM 153 O GLY A 665 2.961 0.128 -9.283 1.00 0.00 O ATOM 0 H GLY A 665 5.444 1.611 -6.314 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.221 2.470 -8.151 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.165 1.509 -9.272 1.00 0.00 H new ATOM 157 N GLN A 666 3.367 -0.204 -7.151 1.00 0.00 N ATOM 158 CA GLN A 666 2.324 -1.267 -7.071 1.00 0.00 C ATOM 159 C GLN A 666 0.975 -0.656 -6.684 1.00 0.00 C ATOM 160 O GLN A 666 0.870 0.528 -6.424 1.00 0.00 O ATOM 161 CB GLN A 666 2.815 -2.227 -5.987 1.00 0.00 C ATOM 162 CG GLN A 666 2.938 -3.635 -6.572 1.00 0.00 C ATOM 163 CD GLN A 666 1.543 -4.216 -6.807 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.736 -4.273 -5.900 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.222 -4.653 -7.995 1.00 0.00 N ATOM 0 H GLN A 666 3.861 -0.014 -6.279 1.00 0.00 H new ATOM 0 HA GLN A 666 2.178 -1.775 -8.024 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.780 -1.896 -5.602 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.121 -2.230 -5.147 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.492 -3.603 -7.510 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.500 -4.275 -5.891 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.899 -4.605 -8.756 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.294 -5.042 -8.162 1.00 0.00 H new ATOM 174 N LEU A 667 -0.060 -1.451 -6.644 1.00 0.00 N ATOM 175 CA LEU A 667 -1.401 -0.910 -6.276 1.00 0.00 C ATOM 176 C LEU A 667 -2.089 -1.828 -5.261 1.00 0.00 C ATOM 177 O LEU A 667 -2.134 -3.030 -5.426 1.00 0.00 O ATOM 178 CB LEU A 667 -2.188 -0.877 -7.587 1.00 0.00 C ATOM 179 CG LEU A 667 -2.991 0.423 -7.669 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.652 0.529 -9.046 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.071 0.424 -6.585 1.00 0.00 C ATOM 0 H LEU A 667 -0.036 -2.450 -6.850 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.333 0.075 -5.814 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.506 -0.950 -8.434 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.858 -1.735 -7.643 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.324 1.272 -7.519 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -4.224 1.455 -9.105 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.884 0.527 -9.819 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.319 -0.320 -9.196 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.644 1.350 -6.643 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.738 -0.425 -6.735 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.602 0.348 -5.604 1.00 0.00 H new ATOM 193 N VAL A 668 -2.629 -1.266 -4.214 1.00 0.00 N ATOM 194 CA VAL A 668 -3.320 -2.101 -3.188 1.00 0.00 C ATOM 195 C VAL A 668 -4.624 -1.420 -2.757 1.00 0.00 C ATOM 196 O VAL A 668 -4.793 -0.228 -2.920 1.00 0.00 O ATOM 197 CB VAL A 668 -2.339 -2.186 -2.016 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.932 -2.468 -2.544 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.337 -0.859 -1.251 1.00 0.00 C ATOM 0 H VAL A 668 -2.622 -0.264 -4.024 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.584 -3.090 -3.563 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.645 -2.991 -1.348 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.235 -2.528 -1.708 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.930 -3.413 -3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.627 -1.664 -3.214 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.638 -0.921 -0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.033 -0.054 -1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.338 -0.657 -0.871 1.00 0.00 H new ATOM 209 N THR A 669 -5.546 -2.162 -2.208 1.00 0.00 N ATOM 210 CA THR A 669 -6.832 -1.540 -1.771 1.00 0.00 C ATOM 211 C THR A 669 -7.289 -2.142 -0.439 1.00 0.00 C ATOM 212 O THR A 669 -7.425 -3.341 -0.304 1.00 0.00 O ATOM 213 CB THR A 669 -7.830 -1.869 -2.882 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.693 -3.233 -3.253 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.553 -0.981 -4.097 1.00 0.00 C ATOM 0 H THR A 669 -5.468 -3.166 -2.043 1.00 0.00 H new ATOM 0 HA THR A 669 -6.737 -0.465 -1.614 1.00 0.00 H new ATOM 0 HB THR A 669 -8.844 -1.689 -2.524 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.554 -3.778 -2.450 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.264 -1.216 -4.889 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.658 0.066 -3.814 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.539 -1.160 -4.455 1.00 0.00 H new ATOM 287 N THR A 674 -7.733 2.924 -1.423 1.00 0.00 N ATOM 288 CA THR A 674 -6.844 2.523 -2.553 1.00 0.00 C ATOM 289 C THR A 674 -5.498 3.244 -2.442 1.00 0.00 C ATOM 290 O THR A 674 -5.437 4.455 -2.355 1.00 0.00 O ATOM 291 CB THR A 674 -7.587 2.962 -3.816 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.895 2.405 -3.812 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.827 2.478 -5.051 1.00 0.00 C ATOM 0 HA THR A 674 -6.633 1.454 -2.557 1.00 0.00 H new ATOM 0 HB THR A 674 -7.656 4.050 -3.839 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.222 2.343 -2.890 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.357 2.791 -5.950 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.825 2.907 -5.053 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.756 1.390 -5.032 1.00 0.00 H new ATOM 301 N TYR A 675 -4.416 2.512 -2.437 1.00 0.00 N ATOM 302 CA TYR A 675 -3.079 3.164 -2.324 1.00 0.00 C ATOM 303 C TYR A 675 -2.172 2.743 -3.484 1.00 0.00 C ATOM 304 O TYR A 675 -2.543 1.940 -4.316 1.00 0.00 O ATOM 305 CB TYR A 675 -2.514 2.670 -0.993 1.00 0.00 C ATOM 306 CG TYR A 675 -3.353 3.211 0.139 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.490 2.513 0.560 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.994 4.408 0.767 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.269 3.011 1.609 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.775 4.908 1.817 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.913 4.209 2.237 1.00 0.00 C ATOM 312 OH TYR A 675 -5.683 4.702 3.271 1.00 0.00 O ATOM 0 H TYR A 675 -4.400 1.494 -2.506 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.148 4.251 -2.364 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -2.510 1.580 -0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.480 2.995 -0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -4.766 1.589 0.074 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -2.116 4.946 0.443 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.146 2.471 1.934 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -3.499 5.833 2.302 1.00 0.00 H new ATOM 0 HH TYR A 675 -5.296 5.541 3.596 1.00 0.00 H new ATOM 322 N LYS A 676 -0.984 3.284 -3.544 1.00 0.00 N ATOM 323 CA LYS A 676 -0.052 2.919 -4.649 1.00 0.00 C ATOM 324 C LYS A 676 1.377 2.787 -4.116 1.00 0.00 C ATOM 325 O LYS A 676 2.041 3.769 -3.845 1.00 0.00 O ATOM 326 CB LYS A 676 -0.144 4.077 -5.642 1.00 0.00 C ATOM 327 CG LYS A 676 -0.836 3.601 -6.921 1.00 0.00 C ATOM 328 CD LYS A 676 -2.329 3.926 -6.841 1.00 0.00 C ATOM 329 CE LYS A 676 -2.932 3.913 -8.246 1.00 0.00 C ATOM 330 NZ LYS A 676 -4.286 4.514 -8.088 1.00 0.00 N ATOM 0 H LYS A 676 -0.619 3.963 -2.875 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.311 1.964 -5.107 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.701 4.904 -5.201 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.853 4.451 -5.873 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.393 4.087 -7.790 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.692 2.528 -7.048 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -2.837 3.197 -6.209 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.475 4.903 -6.381 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.323 4.489 -8.943 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -2.994 2.899 -8.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -4.764 4.540 -9.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -4.845 3.941 -7.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -4.195 5.482 -7.718 1.00 0.00 H new ATOM 344 N CYS A 677 1.859 1.584 -3.967 1.00 0.00 N ATOM 345 CA CYS A 677 3.246 1.395 -3.456 1.00 0.00 C ATOM 346 C CYS A 677 4.236 2.169 -4.333 1.00 0.00 C ATOM 347 O CYS A 677 4.111 2.203 -5.542 1.00 0.00 O ATOM 348 CB CYS A 677 3.502 -0.108 -3.554 1.00 0.00 C ATOM 349 SG CYS A 677 5.219 -0.461 -3.105 1.00 0.00 S ATOM 0 H CYS A 677 1.353 0.724 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 677 3.368 1.761 -2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.824 -0.647 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 677 3.301 -0.456 -4.567 1.00 0.00 H new ATOM 0 HG CYS A 677 5.871 -0.855 -4.159 1.00 0.00 H new ATOM 355 N LEU A 678 5.214 2.794 -3.734 1.00 0.00 N ATOM 356 CA LEU A 678 6.204 3.570 -4.536 1.00 0.00 C ATOM 357 C LEU A 678 7.607 2.978 -4.371 1.00 0.00 C ATOM 358 O LEU A 678 8.486 3.214 -5.175 1.00 0.00 O ATOM 359 CB LEU A 678 6.148 4.985 -3.960 1.00 0.00 C ATOM 360 CG LEU A 678 7.172 5.869 -4.673 1.00 0.00 C ATOM 361 CD1 LEU A 678 6.475 7.116 -5.222 1.00 0.00 C ATOM 362 CD2 LEU A 678 8.260 6.288 -3.682 1.00 0.00 C ATOM 0 H LEU A 678 5.370 2.801 -2.726 1.00 0.00 H new ATOM 0 HA LEU A 678 5.979 3.550 -5.602 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.147 5.399 -4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.355 4.962 -2.890 1.00 0.00 H new ATOM 0 HG LEU A 678 7.623 5.313 -5.495 1.00 0.00 H new ATOM 0 HD11 LEU A 678 7.205 7.746 -5.730 1.00 0.00 H new ATOM 0 HD12 LEU A 678 5.699 6.818 -5.927 1.00 0.00 H new ATOM 0 HD13 LEU A 678 6.025 7.673 -4.400 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.991 6.918 -4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.809 6.844 -2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.756 5.400 -3.290 1.00 0.00 H new ATOM 374 N GLN A 679 7.826 2.216 -3.335 1.00 0.00 N ATOM 375 CA GLN A 679 9.173 1.617 -3.126 1.00 0.00 C ATOM 376 C GLN A 679 9.045 0.136 -2.742 1.00 0.00 C ATOM 377 O GLN A 679 8.119 -0.242 -2.051 1.00 0.00 O ATOM 378 CB GLN A 679 9.784 2.416 -1.974 1.00 0.00 C ATOM 379 CG GLN A 679 10.425 3.693 -2.521 1.00 0.00 C ATOM 380 CD GLN A 679 11.915 3.447 -2.766 1.00 0.00 C ATOM 381 OE1 GLN A 679 12.408 3.667 -3.854 1.00 0.00 O ATOM 382 NE2 GLN A 679 12.657 2.997 -1.792 1.00 0.00 N ATOM 0 H GLN A 679 7.131 1.983 -2.625 1.00 0.00 H new ATOM 0 HA GLN A 679 9.787 1.659 -4.026 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.015 2.667 -1.243 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.531 1.814 -1.456 1.00 0.00 H new ATOM 0 HG2 GLN A 679 9.936 3.990 -3.449 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.291 4.512 -1.814 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.243 2.812 -0.878 1.00 0.00 H new ATOM 0 HE22 GLN A 679 13.652 2.830 -1.944 1.00 0.00 H new ATOM 391 N PRO A 680 9.982 -0.661 -3.199 1.00 0.00 N ATOM 392 CA PRO A 680 9.966 -2.113 -2.891 1.00 0.00 C ATOM 393 C PRO A 680 10.029 -2.340 -1.378 1.00 0.00 C ATOM 394 O PRO A 680 11.068 -2.208 -0.762 1.00 0.00 O ATOM 395 CB PRO A 680 11.240 -2.617 -3.577 1.00 0.00 C ATOM 396 CG PRO A 680 11.942 -1.424 -4.257 1.00 0.00 C ATOM 397 CD PRO A 680 11.095 -0.164 -4.039 1.00 0.00 C ATOM 0 HA PRO A 680 9.065 -2.624 -3.231 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.904 -3.080 -2.847 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.995 -3.381 -4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.940 -1.285 -3.840 1.00 0.00 H new ATOM 0 HG3 PRO A 680 12.066 -1.616 -5.323 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.660 0.622 -3.538 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.737 0.251 -4.981 1.00 0.00 H new ATOM 405 N HIS A 681 8.923 -2.681 -0.775 1.00 0.00 N ATOM 406 CA HIS A 681 8.919 -2.916 0.698 1.00 0.00 C ATOM 407 C HIS A 681 7.896 -3.997 1.056 1.00 0.00 C ATOM 408 O HIS A 681 7.105 -4.414 0.235 1.00 0.00 O ATOM 409 CB HIS A 681 8.526 -1.572 1.311 1.00 0.00 C ATOM 410 CG HIS A 681 9.669 -0.606 1.170 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.989 -0.995 1.342 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.708 0.733 0.870 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.759 0.091 1.147 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.029 1.171 0.857 1.00 0.00 N ATOM 0 H HIS A 681 8.023 -2.807 -1.237 1.00 0.00 H new ATOM 0 HA HIS A 681 9.885 -3.262 1.067 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.639 -1.178 0.814 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.271 -1.700 2.363 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.316 -1.933 1.574 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.845 1.352 0.674 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.837 0.089 1.217 1.00 0.00 H new ATOM 422 N THR A 682 7.909 -4.456 2.278 1.00 0.00 N ATOM 423 CA THR A 682 6.941 -5.514 2.685 1.00 0.00 C ATOM 424 C THR A 682 5.842 -4.917 3.570 1.00 0.00 C ATOM 425 O THR A 682 6.113 -4.254 4.551 1.00 0.00 O ATOM 426 CB THR A 682 7.774 -6.528 3.474 1.00 0.00 C ATOM 427 OG1 THR A 682 8.514 -7.333 2.567 1.00 0.00 O ATOM 428 CG2 THR A 682 6.850 -7.418 4.310 1.00 0.00 C ATOM 0 H THR A 682 8.547 -4.145 3.011 1.00 0.00 H new ATOM 0 HA THR A 682 6.444 -5.970 1.829 1.00 0.00 H new ATOM 0 HB THR A 682 8.458 -5.998 4.137 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.050 -7.982 3.068 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.447 -8.138 4.870 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.281 -6.800 5.005 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.164 -7.950 3.651 1.00 0.00 H new ATOM 436 N SER A 683 4.604 -5.156 3.235 1.00 0.00 N ATOM 437 CA SER A 683 3.490 -4.611 4.060 1.00 0.00 C ATOM 438 C SER A 683 3.117 -5.613 5.158 1.00 0.00 C ATOM 439 O SER A 683 3.136 -6.810 4.949 1.00 0.00 O ATOM 440 CB SER A 683 2.330 -4.417 3.082 1.00 0.00 C ATOM 441 OG SER A 683 1.261 -5.285 3.433 1.00 0.00 O ATOM 0 H SER A 683 4.316 -5.705 2.425 1.00 0.00 H new ATOM 0 HA SER A 683 3.755 -3.678 4.558 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.992 -3.381 3.103 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.661 -4.624 2.064 1.00 0.00 H new ATOM 0 HG SER A 683 0.442 -4.761 3.560 1.00 0.00 H new ATOM 447 N LEU A 684 2.781 -5.136 6.325 1.00 0.00 N ATOM 448 CA LEU A 684 2.411 -6.069 7.428 1.00 0.00 C ATOM 449 C LEU A 684 1.458 -5.391 8.416 1.00 0.00 C ATOM 450 O LEU A 684 0.914 -4.339 8.145 1.00 0.00 O ATOM 451 CB LEU A 684 3.732 -6.462 8.114 1.00 0.00 C ATOM 452 CG LEU A 684 4.639 -5.240 8.343 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.285 -4.811 7.023 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.830 -4.075 8.924 1.00 0.00 C ATOM 0 H LEU A 684 2.746 -4.145 6.563 1.00 0.00 H new ATOM 0 HA LEU A 684 1.889 -6.947 7.049 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.518 -6.940 9.070 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.257 -7.195 7.501 1.00 0.00 H new ATOM 0 HG LEU A 684 5.419 -5.516 9.052 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.925 -3.946 7.195 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.883 -5.632 6.627 1.00 0.00 H new ATOM 0 HD13 LEU A 684 4.507 -4.550 6.305 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.486 -3.219 9.080 1.00 0.00 H new ATOM 0 HD22 LEU A 684 3.036 -3.802 8.230 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.392 -4.375 9.876 1.00 0.00 H new ATOM 466 N ALA A 685 1.257 -5.985 9.560 1.00 0.00 N ATOM 467 CA ALA A 685 0.342 -5.374 10.565 1.00 0.00 C ATOM 468 C ALA A 685 0.883 -4.011 11.003 1.00 0.00 C ATOM 469 O ALA A 685 1.532 -3.888 12.023 1.00 0.00 O ATOM 470 CB ALA A 685 0.332 -6.354 11.739 1.00 0.00 C ATOM 0 H ALA A 685 1.686 -6.866 9.842 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.660 -5.207 10.169 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.322 -5.974 12.524 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.033 -7.324 11.400 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.343 -6.463 12.130 1.00 0.00 H new ATOM 476 N GLY A 686 0.622 -2.989 10.237 1.00 0.00 N ATOM 477 CA GLY A 686 1.122 -1.633 10.603 1.00 0.00 C ATOM 478 C GLY A 686 1.017 -0.708 9.389 1.00 0.00 C ATOM 479 O GLY A 686 0.676 0.453 9.508 1.00 0.00 O ATOM 0 H GLY A 686 0.083 -3.033 9.372 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.540 -1.230 11.432 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.157 -1.694 10.940 1.00 0.00 H new ATOM 483 N TRP A 687 1.302 -1.214 8.220 1.00 0.00 N ATOM 484 CA TRP A 687 1.216 -0.365 6.997 1.00 0.00 C ATOM 485 C TRP A 687 -0.206 -0.392 6.434 1.00 0.00 C ATOM 486 O TRP A 687 -0.412 -0.349 5.238 1.00 0.00 O ATOM 487 CB TRP A 687 2.193 -0.997 6.005 1.00 0.00 C ATOM 488 CG TRP A 687 3.568 -0.476 6.266 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.968 0.105 7.419 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.727 -0.477 5.383 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.299 0.460 7.301 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.811 0.124 6.064 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.940 -0.935 4.071 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.063 0.264 5.466 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.198 -0.795 3.464 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.258 -0.196 4.161 1.00 0.00 C ATOM 0 H TRP A 687 1.591 -2.179 8.059 1.00 0.00 H new ATOM 0 HA TRP A 687 1.459 0.678 7.202 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.178 -2.082 6.104 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.892 -0.766 4.983 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.349 0.266 8.290 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.837 0.915 8.038 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.130 -1.398 3.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.876 0.725 6.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.351 -1.150 2.456 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.224 -0.090 3.689 1.00 0.00 H new ATOM 507 N GLU A 688 -1.191 -0.471 7.287 1.00 0.00 N ATOM 508 CA GLU A 688 -2.599 -0.509 6.788 1.00 0.00 C ATOM 509 C GLU A 688 -3.175 0.909 6.672 1.00 0.00 C ATOM 510 O GLU A 688 -3.743 1.254 5.655 1.00 0.00 O ATOM 511 CB GLU A 688 -3.413 -1.345 7.796 1.00 0.00 C ATOM 512 CG GLU A 688 -2.496 -2.253 8.626 1.00 0.00 C ATOM 513 CD GLU A 688 -3.338 -3.311 9.343 1.00 0.00 C ATOM 514 OE1 GLU A 688 -3.760 -4.249 8.686 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.547 -3.165 10.537 1.00 0.00 O ATOM 0 H GLU A 688 -1.085 -0.511 8.301 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.642 -0.953 5.793 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.970 -0.682 8.458 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.145 -1.951 7.263 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.762 -2.734 7.980 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.941 -1.660 9.353 1.00 0.00 H new ATOM 522 N PRO A 689 -3.023 1.697 7.712 1.00 0.00 N ATOM 523 CA PRO A 689 -3.551 3.081 7.696 1.00 0.00 C ATOM 524 C PRO A 689 -2.750 3.943 6.715 1.00 0.00 C ATOM 525 O PRO A 689 -3.067 5.092 6.484 1.00 0.00 O ATOM 526 CB PRO A 689 -3.324 3.545 9.138 1.00 0.00 C ATOM 527 CG PRO A 689 -2.662 2.397 9.924 1.00 0.00 C ATOM 528 CD PRO A 689 -2.330 1.262 8.948 1.00 0.00 C ATOM 0 HA PRO A 689 -4.592 3.151 7.380 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.689 4.431 9.155 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.271 3.823 9.600 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.756 2.749 10.416 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.331 2.039 10.706 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.256 1.157 8.797 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.698 0.299 9.303 1.00 0.00 H new ATOM 536 N SER A 690 -1.708 3.397 6.145 1.00 0.00 N ATOM 537 CA SER A 690 -0.883 4.187 5.189 1.00 0.00 C ATOM 538 C SER A 690 -0.260 5.386 5.912 1.00 0.00 C ATOM 539 O SER A 690 -0.353 6.513 5.466 1.00 0.00 O ATOM 540 CB SER A 690 -1.861 4.652 4.108 1.00 0.00 C ATOM 541 OG SER A 690 -2.355 5.942 4.437 1.00 0.00 O ATOM 0 H SER A 690 -1.394 2.439 6.301 1.00 0.00 H new ATOM 0 HA SER A 690 -0.063 3.607 4.765 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.362 4.678 3.139 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.687 3.946 4.022 1.00 0.00 H new ATOM 0 HG SER A 690 -2.909 5.884 5.243 1.00 0.00 H new ATOM 547 N ASN A 691 0.368 5.149 7.034 1.00 0.00 N ATOM 548 CA ASN A 691 0.987 6.274 7.796 1.00 0.00 C ATOM 549 C ASN A 691 2.394 6.581 7.271 1.00 0.00 C ATOM 550 O ASN A 691 3.193 7.203 7.944 1.00 0.00 O ATOM 551 CB ASN A 691 1.051 5.778 9.241 1.00 0.00 C ATOM 552 CG ASN A 691 1.839 4.468 9.297 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.039 4.459 9.103 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.211 3.355 9.556 1.00 0.00 N ATOM 0 H ASN A 691 0.479 4.227 7.455 1.00 0.00 H new ATOM 0 HA ASN A 691 0.414 7.196 7.699 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.526 6.528 9.873 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.044 5.626 9.629 1.00 0.00 H new ATOM 0 HD21 ASN A 691 1.727 2.476 9.596 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.204 3.364 9.719 1.00 0.00 H new ATOM 561 N VAL A 692 2.703 6.159 6.077 1.00 0.00 N ATOM 562 CA VAL A 692 4.058 6.439 5.517 1.00 0.00 C ATOM 563 C VAL A 692 3.939 6.863 4.048 1.00 0.00 C ATOM 564 O VAL A 692 4.175 6.072 3.156 1.00 0.00 O ATOM 565 CB VAL A 692 4.824 5.123 5.640 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.166 4.864 7.109 1.00 0.00 C ATOM 567 CG2 VAL A 692 3.958 3.979 5.113 1.00 0.00 C ATOM 0 H VAL A 692 2.079 5.634 5.465 1.00 0.00 H new ATOM 0 HA VAL A 692 4.565 7.248 6.043 1.00 0.00 H new ATOM 0 HB VAL A 692 5.744 5.184 5.058 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.712 3.925 7.195 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.783 5.679 7.488 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.247 4.804 7.691 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.504 3.040 5.200 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.039 3.920 5.696 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.713 4.160 4.066 1.00 0.00 H new ATOM 577 N PRO A 693 3.569 8.105 3.843 1.00 0.00 N ATOM 578 CA PRO A 693 3.407 8.643 2.472 1.00 0.00 C ATOM 579 C PRO A 693 4.728 8.573 1.699 1.00 0.00 C ATOM 580 O PRO A 693 4.759 8.721 0.493 1.00 0.00 O ATOM 581 CB PRO A 693 2.993 10.096 2.725 1.00 0.00 C ATOM 582 CG PRO A 693 2.931 10.335 4.247 1.00 0.00 C ATOM 583 CD PRO A 693 3.298 9.032 4.967 1.00 0.00 C ATOM 0 HA PRO A 693 2.687 8.089 1.870 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.708 10.778 2.264 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.023 10.297 2.271 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.619 11.131 4.532 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.932 10.658 4.538 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.170 9.156 5.609 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.485 8.675 5.599 1.00 0.00 H new ATOM 591 N ALA A 694 5.820 8.349 2.379 1.00 0.00 N ATOM 592 CA ALA A 694 7.132 8.271 1.674 1.00 0.00 C ATOM 593 C ALA A 694 7.139 7.086 0.705 1.00 0.00 C ATOM 594 O ALA A 694 7.661 7.168 -0.390 1.00 0.00 O ATOM 595 CB ALA A 694 8.166 8.065 2.781 1.00 0.00 C ATOM 0 H ALA A 694 5.861 8.217 3.390 1.00 0.00 H new ATOM 0 HA ALA A 694 7.339 9.165 1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.161 7.998 2.341 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.131 8.907 3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.944 7.144 3.319 1.00 0.00 H new ATOM 601 N LEU A 695 6.560 5.985 1.098 1.00 0.00 N ATOM 602 CA LEU A 695 6.531 4.795 0.199 1.00 0.00 C ATOM 603 C LEU A 695 5.083 4.453 -0.178 1.00 0.00 C ATOM 604 O LEU A 695 4.833 3.695 -1.093 1.00 0.00 O ATOM 605 CB LEU A 695 7.226 3.674 1.007 1.00 0.00 C ATOM 606 CG LEU A 695 6.232 2.646 1.583 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.113 3.347 2.358 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.631 1.810 0.448 1.00 0.00 C ATOM 0 H LEU A 695 6.106 5.857 2.002 1.00 0.00 H new ATOM 0 HA LEU A 695 7.043 4.957 -0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.941 3.160 0.365 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.794 4.120 1.824 1.00 0.00 H new ATOM 0 HG LEU A 695 6.771 1.993 2.269 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.424 2.602 2.755 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.543 3.919 3.180 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.575 4.020 1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 695 4.930 1.086 0.862 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.108 2.465 -0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.428 1.284 -0.078 1.00 0.00 H new ATOM 620 N TRP A 696 4.130 5.013 0.517 1.00 0.00 N ATOM 621 CA TRP A 696 2.703 4.723 0.195 1.00 0.00 C ATOM 622 C TRP A 696 2.070 5.914 -0.530 1.00 0.00 C ATOM 623 O TRP A 696 1.886 6.972 0.040 1.00 0.00 O ATOM 624 CB TRP A 696 2.025 4.507 1.550 1.00 0.00 C ATOM 625 CG TRP A 696 1.819 3.045 1.785 1.00 0.00 C ATOM 626 CD1 TRP A 696 1.994 2.418 2.971 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.399 2.019 0.840 1.00 0.00 C ATOM 628 NE1 TRP A 696 1.715 1.072 2.813 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.342 0.778 1.516 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.067 2.045 -0.526 1.00 0.00 C ATOM 631 CZ2 TRP A 696 0.968 -0.396 0.861 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.691 0.865 -1.189 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.642 -0.352 -0.496 1.00 0.00 C ATOM 0 H TRP A 696 4.278 5.658 1.293 1.00 0.00 H new ATOM 0 HA TRP A 696 2.598 3.857 -0.459 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.639 4.930 2.346 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.068 5.027 1.575 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.302 2.891 3.892 1.00 0.00 H new ATOM 0 HE1 TRP A 696 1.777 0.382 3.562 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.101 2.978 -1.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 0.931 -1.331 1.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.438 0.896 -2.239 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.352 -1.256 -1.011 1.00 0.00 H new ATOM 644 N GLN A 697 1.731 5.751 -1.780 1.00 0.00 N ATOM 645 CA GLN A 697 1.104 6.875 -2.534 1.00 0.00 C ATOM 646 C GLN A 697 -0.414 6.682 -2.588 1.00 0.00 C ATOM 647 O GLN A 697 -0.946 6.115 -3.521 1.00 0.00 O ATOM 648 CB GLN A 697 1.708 6.799 -3.937 1.00 0.00 C ATOM 649 CG GLN A 697 1.077 7.876 -4.821 1.00 0.00 C ATOM 650 CD GLN A 697 1.683 9.237 -4.476 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.461 9.351 -3.549 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.359 10.282 -5.187 1.00 0.00 N ATOM 0 H GLN A 697 1.861 4.890 -2.311 1.00 0.00 H new ATOM 0 HA GLN A 697 1.288 7.843 -2.068 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.788 6.940 -3.888 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.534 5.812 -4.367 1.00 0.00 H new ATOM 0 HG2 GLN A 697 1.249 7.645 -5.872 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.002 7.898 -4.672 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.706 10.187 -5.965 1.00 0.00 H new ATOM 0 HE22 GLN A 697 1.759 11.194 -4.965 1.00 0.00 H new ATOM 661 N LEU A 698 -1.115 7.146 -1.590 1.00 0.00 N ATOM 662 CA LEU A 698 -2.598 6.983 -1.577 1.00 0.00 C ATOM 663 C LEU A 698 -3.240 7.810 -2.694 1.00 0.00 C ATOM 664 O LEU A 698 -2.667 8.763 -3.186 1.00 0.00 O ATOM 665 CB LEU A 698 -3.041 7.495 -0.206 1.00 0.00 C ATOM 666 CG LEU A 698 -4.552 7.730 -0.212 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.277 6.396 -0.396 1.00 0.00 C ATOM 668 CD2 LEU A 698 -4.974 8.359 1.118 1.00 0.00 C ATOM 0 H LEU A 698 -0.725 7.631 -0.782 1.00 0.00 H new ATOM 0 HA LEU A 698 -2.898 5.948 -1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -2.778 6.772 0.566 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.519 8.422 0.034 1.00 0.00 H new ATOM 0 HG LEU A 698 -4.812 8.400 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.354 6.565 -0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -4.977 5.946 -1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.018 5.725 0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -6.051 8.527 1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.713 7.688 1.937 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -4.459 9.310 1.250 1.00 0.00 H new ATOM 680 N GLN A 699 -4.428 7.448 -3.098 1.00 0.00 N ATOM 681 CA GLN A 699 -5.112 8.210 -4.183 1.00 0.00 C ATOM 682 C GLN A 699 -6.402 8.844 -3.653 1.00 0.00 C ATOM 683 CB GLN A 699 -5.430 7.168 -5.255 1.00 0.00 C ATOM 684 CG GLN A 699 -6.526 6.229 -4.745 1.00 0.00 C ATOM 685 CD GLN A 699 -7.736 6.301 -5.680 1.00 0.00 C ATOM 686 OE1 GLN A 699 -8.142 5.304 -6.244 1.00 0.00 O ATOM 687 NE2 GLN A 699 -8.332 7.446 -5.867 1.00 0.00 N ATOM 0 H GLN A 699 -4.954 6.658 -2.724 1.00 0.00 H new ATOM 0 HA GLN A 699 -4.496 9.021 -4.570 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.756 7.661 -6.171 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.534 6.598 -5.501 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -6.151 5.207 -4.697 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.818 6.509 -3.733 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -7.990 8.282 -5.393 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -9.140 7.505 -6.487 1.00 0.00 H new