USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 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 30:sc= -1.14 USER MOD Set 1.2: A 690 SER OG : rot -61:sc= -0.452! USER MOD Single : A 657 GLN : amide:sc= -0.775 K(o=-0.78,f=-3.3!) USER MOD Single : A 659 ASN : amide:sc= -0.053 X(o=-0.053,f=0) USER MOD Single : A 660 THR OG1 : rot -160:sc= 0 USER MOD Single : A 662 TYR OH : rot 70:sc= 0.00485 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 666 GLN : amide:sc= -1.08 K(o=-1.1,f=-4.7!) USER MOD Single : A 669 THR OG1 : rot -101:sc= -1.79! USER MOD Single : A 670 TYR OH : rot -114:sc= -0.341! USER MOD Single : A 671 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 674 THR OG1 : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ -174:sc= -0.626 (180deg=-0.724) USER MOD Single : A 677 CYS SG : rot 68:sc= 0.401 USER MOD Single : A 679 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 HIS : no HE2:sc= -7.63! C(o=-7.6!,f=-11!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 152:sc= 0.523 USER MOD Single : A 691 ASN : amide:sc= -5.25! C(o=-5.2!,f=-8.1!) USER MOD Single : A 697 GLN : amide:sc= -0.0803 K(o=-0.08,f=-2.4) USER MOD Single : A 699 GLN : amide:sc= -0.62 K(o=-0.62,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -5.971 -5.363 -4.537 1.00 0.00 N ATOM 2 CA ALA A 655 -6.302 -5.476 -3.088 1.00 0.00 C ATOM 3 C ALA A 655 -5.021 -5.559 -2.255 1.00 0.00 C ATOM 4 O ALA A 655 -4.044 -6.156 -2.662 1.00 0.00 O ATOM 5 CB ALA A 655 -7.105 -6.770 -2.964 1.00 0.00 C ATOM 0 HA ALA A 655 -6.860 -4.613 -2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.387 -6.925 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -8.004 -6.701 -3.577 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -6.498 -7.609 -3.304 1.00 0.00 H new ATOM 10 N TRP A 656 -5.018 -4.965 -1.093 1.00 0.00 N ATOM 11 CA TRP A 656 -3.799 -5.015 -0.235 1.00 0.00 C ATOM 12 C TRP A 656 -3.824 -6.268 0.644 1.00 0.00 C ATOM 13 O TRP A 656 -4.871 -6.748 1.029 1.00 0.00 O ATOM 14 CB TRP A 656 -3.869 -3.755 0.628 1.00 0.00 C ATOM 15 CG TRP A 656 -2.873 -3.861 1.737 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.609 -3.384 1.695 1.00 0.00 C ATOM 17 CD2 TRP A 656 -3.035 -4.478 3.048 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.983 -3.666 2.896 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.822 -4.340 3.762 1.00 0.00 C ATOM 20 CE3 TRP A 656 -4.105 -5.136 3.679 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.675 -4.837 5.058 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.961 -5.639 4.983 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.749 -5.490 5.671 1.00 0.00 C ATOM 0 H TRP A 656 -5.805 -4.448 -0.701 1.00 0.00 H new ATOM 0 HA TRP A 656 -2.882 -5.056 -0.823 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.663 -2.873 0.022 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.873 -3.634 1.035 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.161 -2.867 0.860 1.00 0.00 H new ATOM 0 HE1 TRP A 656 -0.021 -3.408 3.115 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -5.044 -5.256 3.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.739 -4.718 5.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.789 -6.144 5.458 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.645 -5.879 6.673 1.00 0.00 H new ATOM 34 N GLN A 657 -2.677 -6.799 0.969 1.00 0.00 N ATOM 35 CA GLN A 657 -2.637 -8.018 1.827 1.00 0.00 C ATOM 36 C GLN A 657 -1.543 -7.879 2.888 1.00 0.00 C ATOM 37 O GLN A 657 -0.499 -7.308 2.646 1.00 0.00 O ATOM 38 CB GLN A 657 -2.316 -9.167 0.871 1.00 0.00 C ATOM 39 CG GLN A 657 -3.558 -9.512 0.049 1.00 0.00 C ATOM 40 CD GLN A 657 -4.641 -10.077 0.970 1.00 0.00 C ATOM 41 OE1 GLN A 657 -4.409 -10.284 2.144 1.00 0.00 O ATOM 42 NE2 GLN A 657 -5.824 -10.337 0.483 1.00 0.00 N ATOM 0 H GLN A 657 -1.767 -6.442 0.678 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.575 -8.182 2.357 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.497 -8.885 0.210 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.986 -10.040 1.434 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -3.928 -8.623 -0.461 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.306 -10.240 -0.722 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -6.019 -10.163 -0.503 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -6.553 -10.714 1.088 1.00 0.00 H new ATOM 51 N VAL A 658 -1.773 -8.395 4.064 1.00 0.00 N ATOM 52 CA VAL A 658 -0.744 -8.289 5.140 1.00 0.00 C ATOM 53 C VAL A 658 0.341 -9.350 4.942 1.00 0.00 C ATOM 54 O VAL A 658 0.118 -10.374 4.326 1.00 0.00 O ATOM 55 CB VAL A 658 -1.505 -8.536 6.443 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.220 -9.887 6.369 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.520 -8.542 7.613 1.00 0.00 C ATOM 0 H VAL A 658 -2.628 -8.885 4.327 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.244 -7.321 5.138 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.240 -7.745 6.591 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.762 -10.063 7.298 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.921 -9.882 5.535 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.486 -10.679 6.222 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.061 -8.718 8.543 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.215 -9.333 7.466 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.012 -7.579 7.666 1.00 0.00 H new ATOM 67 N ASN A 659 1.515 -9.113 5.460 1.00 0.00 N ATOM 68 CA ASN A 659 2.615 -10.108 5.302 1.00 0.00 C ATOM 69 C ASN A 659 2.875 -10.377 3.818 1.00 0.00 C ATOM 70 O ASN A 659 2.853 -11.508 3.371 1.00 0.00 O ATOM 71 CB ASN A 659 2.104 -11.372 5.991 1.00 0.00 C ATOM 72 CG ASN A 659 3.277 -12.117 6.628 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.575 -13.236 6.257 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.959 -11.542 7.579 1.00 0.00 N ATOM 0 H ASN A 659 1.761 -8.274 5.986 1.00 0.00 H new ATOM 0 HA ASN A 659 3.554 -9.758 5.731 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.369 -11.112 6.752 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.601 -12.015 5.268 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.743 -12.031 8.012 1.00 0.00 H new ATOM 0 HD22 ASN A 659 3.709 -10.603 7.890 1.00 0.00 H new ATOM 81 N THR A 660 3.116 -9.352 3.047 1.00 0.00 N ATOM 82 CA THR A 660 3.371 -9.564 1.592 1.00 0.00 C ATOM 83 C THR A 660 4.487 -8.641 1.093 1.00 0.00 C ATOM 84 O THR A 660 4.889 -7.711 1.766 1.00 0.00 O ATOM 85 CB THR A 660 2.049 -9.215 0.908 1.00 0.00 C ATOM 86 OG1 THR A 660 1.046 -10.132 1.324 1.00 0.00 O ATOM 87 CG2 THR A 660 2.221 -9.298 -0.609 1.00 0.00 C ATOM 0 H THR A 660 3.148 -8.381 3.359 1.00 0.00 H new ATOM 0 HA THR A 660 3.693 -10.584 1.380 1.00 0.00 H new ATOM 0 HB THR A 660 1.753 -8.203 1.183 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.309 -10.125 0.679 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.278 -9.049 -1.096 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.991 -8.595 -0.927 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.517 -10.310 -0.887 1.00 0.00 H new ATOM 95 N ALA A 661 4.983 -8.891 -0.088 1.00 0.00 N ATOM 96 CA ALA A 661 6.068 -8.034 -0.647 1.00 0.00 C ATOM 97 C ALA A 661 5.550 -7.276 -1.873 1.00 0.00 C ATOM 98 O ALA A 661 5.051 -7.865 -2.812 1.00 0.00 O ATOM 99 CB ALA A 661 7.179 -9.006 -1.047 1.00 0.00 C ATOM 0 H ALA A 661 4.682 -9.655 -0.693 1.00 0.00 H new ATOM 0 HA ALA A 661 6.421 -7.290 0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.016 -8.449 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.515 -9.556 -0.168 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.799 -9.707 -1.790 1.00 0.00 H new ATOM 105 N TYR A 662 5.657 -5.975 -1.872 1.00 0.00 N ATOM 106 CA TYR A 662 5.160 -5.189 -3.038 1.00 0.00 C ATOM 107 C TYR A 662 6.323 -4.520 -3.772 1.00 0.00 C ATOM 108 O TYR A 662 7.342 -4.206 -3.189 1.00 0.00 O ATOM 109 CB TYR A 662 4.240 -4.126 -2.436 1.00 0.00 C ATOM 110 CG TYR A 662 2.885 -4.726 -2.144 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.270 -5.565 -3.083 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.241 -4.438 -0.936 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.011 -6.115 -2.810 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.984 -4.988 -0.663 1.00 0.00 C ATOM 115 CZ TYR A 662 0.369 -5.827 -1.600 1.00 0.00 C ATOM 116 OH TYR A 662 -0.872 -6.369 -1.332 1.00 0.00 O ATOM 0 H TYR A 662 6.065 -5.424 -1.117 1.00 0.00 H new ATOM 0 HA TYR A 662 4.647 -5.820 -3.763 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.678 -3.730 -1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.136 -3.289 -3.127 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.766 -5.787 -4.016 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.715 -3.790 -0.213 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.536 -6.761 -3.533 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.488 -4.765 0.270 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.783 -7.334 -1.184 1.00 0.00 H new ATOM 126 N THR A 663 6.173 -4.289 -5.049 1.00 0.00 N ATOM 127 CA THR A 663 7.262 -3.629 -5.821 1.00 0.00 C ATOM 128 C THR A 663 6.938 -2.144 -6.005 1.00 0.00 C ATOM 129 O THR A 663 5.790 -1.745 -5.988 1.00 0.00 O ATOM 130 CB THR A 663 7.285 -4.341 -7.175 1.00 0.00 C ATOM 131 OG1 THR A 663 5.954 -4.545 -7.624 1.00 0.00 O ATOM 132 CG2 THR A 663 7.991 -5.690 -7.032 1.00 0.00 C ATOM 0 H THR A 663 5.342 -4.530 -5.590 1.00 0.00 H new ATOM 0 HA THR A 663 8.226 -3.693 -5.316 1.00 0.00 H new ATOM 0 HB THR A 663 7.822 -3.728 -7.899 1.00 0.00 H new ATOM 0 HG1 THR A 663 5.968 -4.999 -8.492 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.007 -6.196 -7.997 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.013 -5.531 -6.689 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.457 -6.305 -6.308 1.00 0.00 H new ATOM 140 N ALA A 664 7.936 -1.325 -6.178 1.00 0.00 N ATOM 141 CA ALA A 664 7.678 0.133 -6.360 1.00 0.00 C ATOM 142 C ALA A 664 6.590 0.352 -7.415 1.00 0.00 C ATOM 143 O ALA A 664 6.595 -0.262 -8.463 1.00 0.00 O ATOM 144 CB ALA A 664 9.010 0.712 -6.835 1.00 0.00 C ATOM 0 H ALA A 664 8.918 -1.599 -6.202 1.00 0.00 H new ATOM 0 HA ALA A 664 7.329 0.609 -5.443 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.905 1.785 -6.993 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.776 0.530 -6.081 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.301 0.235 -7.771 1.00 0.00 H new ATOM 150 N GLY A 665 5.659 1.227 -7.145 1.00 0.00 N ATOM 151 CA GLY A 665 4.571 1.492 -8.129 1.00 0.00 C ATOM 152 C GLY A 665 3.541 0.362 -8.074 1.00 0.00 C ATOM 153 O GLY A 665 2.978 -0.025 -9.079 1.00 0.00 O ATOM 0 H GLY A 665 5.605 1.771 -6.284 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.091 2.446 -7.908 1.00 0.00 H new ATOM 0 HA3 GLY A 665 4.987 1.570 -9.134 1.00 0.00 H new ATOM 157 N GLN A 666 3.286 -0.169 -6.910 1.00 0.00 N ATOM 158 CA GLN A 666 2.287 -1.273 -6.799 1.00 0.00 C ATOM 159 C GLN A 666 0.890 -0.697 -6.552 1.00 0.00 C ATOM 160 O GLN A 666 0.733 0.479 -6.289 1.00 0.00 O ATOM 161 CB GLN A 666 2.746 -2.114 -5.607 1.00 0.00 C ATOM 162 CG GLN A 666 2.962 -3.562 -6.056 1.00 0.00 C ATOM 163 CD GLN A 666 1.674 -4.101 -6.683 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.401 -3.858 -7.842 1.00 0.00 O ATOM 165 NE2 GLN A 666 0.864 -4.825 -5.960 1.00 0.00 N ATOM 0 H GLN A 666 3.724 0.112 -6.033 1.00 0.00 H new ATOM 0 HA GLN A 666 2.227 -1.868 -7.710 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.670 -1.708 -5.196 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.000 -2.076 -4.813 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.778 -3.612 -6.777 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.250 -4.179 -5.205 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.093 -5.029 -4.987 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.002 -5.187 -6.368 1.00 0.00 H new ATOM 174 N LEU A 667 -0.126 -1.512 -6.638 1.00 0.00 N ATOM 175 CA LEU A 667 -1.512 -1.005 -6.412 1.00 0.00 C ATOM 176 C LEU A 667 -2.246 -1.884 -5.395 1.00 0.00 C ATOM 177 O LEU A 667 -2.475 -3.056 -5.624 1.00 0.00 O ATOM 178 CB LEU A 667 -2.188 -1.095 -7.782 1.00 0.00 C ATOM 179 CG LEU A 667 -3.553 -0.406 -7.727 1.00 0.00 C ATOM 180 CD1 LEU A 667 -4.524 -1.257 -6.907 1.00 0.00 C ATOM 181 CD2 LEU A 667 -3.403 0.969 -7.073 1.00 0.00 C ATOM 0 H LEU A 667 -0.058 -2.506 -6.855 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.520 0.009 -6.013 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.562 -0.624 -8.539 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.308 -2.139 -8.072 1.00 0.00 H new ATOM 0 HG LEU A 667 -3.941 -0.288 -8.739 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -5.496 -0.765 -6.869 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -4.631 -2.237 -7.372 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.138 -1.376 -5.895 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.375 1.461 -7.033 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -3.015 0.850 -6.061 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -2.712 1.577 -7.658 1.00 0.00 H new ATOM 193 N VAL A 668 -2.623 -1.327 -4.275 1.00 0.00 N ATOM 194 CA VAL A 668 -3.350 -2.131 -3.249 1.00 0.00 C ATOM 195 C VAL A 668 -4.565 -1.349 -2.737 1.00 0.00 C ATOM 196 O VAL A 668 -4.599 -0.135 -2.790 1.00 0.00 O ATOM 197 CB VAL A 668 -2.337 -2.369 -2.120 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.957 -2.663 -2.713 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.252 -1.127 -1.227 1.00 0.00 C ATOM 0 H VAL A 668 -2.459 -0.351 -4.026 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.723 -3.073 -3.651 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.665 -3.221 -1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.243 -2.831 -1.907 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.012 -3.553 -3.340 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.632 -1.815 -3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.532 -1.302 -0.428 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.933 -0.272 -1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.231 -0.922 -0.794 1.00 0.00 H new ATOM 209 N THR A 669 -5.562 -2.030 -2.243 1.00 0.00 N ATOM 210 CA THR A 669 -6.768 -1.315 -1.732 1.00 0.00 C ATOM 211 C THR A 669 -7.247 -1.945 -0.420 1.00 0.00 C ATOM 212 O THR A 669 -7.374 -3.148 -0.308 1.00 0.00 O ATOM 213 CB THR A 669 -7.826 -1.486 -2.824 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.975 -2.866 -3.124 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.393 -0.732 -4.081 1.00 0.00 C ATOM 0 H THR A 669 -5.595 -3.047 -2.171 1.00 0.00 H new ATOM 0 HA THR A 669 -6.563 -0.265 -1.523 1.00 0.00 H new ATOM 0 HB THR A 669 -8.777 -1.085 -2.474 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.489 -3.076 -3.949 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.148 -0.855 -4.857 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.280 0.327 -3.849 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.441 -1.129 -4.434 1.00 0.00 H new ATOM 223 N TYR A 670 -7.517 -1.140 0.572 1.00 0.00 N ATOM 224 CA TYR A 670 -7.989 -1.693 1.874 1.00 0.00 C ATOM 225 C TYR A 670 -9.519 -1.728 1.907 1.00 0.00 C ATOM 226 O TYR A 670 -10.172 -1.465 0.916 1.00 0.00 O ATOM 227 CB TYR A 670 -7.446 -0.733 2.932 1.00 0.00 C ATOM 228 CG TYR A 670 -5.951 -0.911 3.053 1.00 0.00 C ATOM 229 CD1 TYR A 670 -5.102 -0.344 2.098 1.00 0.00 C ATOM 230 CD2 TYR A 670 -5.417 -1.642 4.121 1.00 0.00 C ATOM 231 CE1 TYR A 670 -3.715 -0.507 2.208 1.00 0.00 C ATOM 232 CE2 TYR A 670 -4.031 -1.805 4.231 1.00 0.00 C ATOM 233 CZ TYR A 670 -3.180 -1.238 3.276 1.00 0.00 C ATOM 234 OH TYR A 670 -1.814 -1.400 3.385 1.00 0.00 O ATOM 0 H TYR A 670 -7.431 -0.124 0.537 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.646 -2.714 2.041 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.680 0.296 2.659 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.925 -0.925 3.892 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -5.516 0.220 1.275 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -6.073 -2.079 4.859 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -3.059 -0.069 1.470 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -3.618 -2.369 5.054 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.586 -2.345 3.264 1.00 0.00 H new ATOM 244 N ASN A 671 -10.087 -2.060 3.042 1.00 0.00 N ATOM 245 CA ASN A 671 -11.578 -2.131 3.168 1.00 0.00 C ATOM 246 C ASN A 671 -12.263 -1.105 2.260 1.00 0.00 C ATOM 247 O ASN A 671 -13.296 -1.373 1.678 1.00 0.00 O ATOM 248 CB ASN A 671 -11.864 -1.813 4.636 1.00 0.00 C ATOM 249 CG ASN A 671 -12.032 -3.116 5.420 1.00 0.00 C ATOM 250 OD1 ASN A 671 -11.220 -4.014 5.312 1.00 0.00 O ATOM 251 ND2 ASN A 671 -13.060 -3.257 6.213 1.00 0.00 N ATOM 0 H ASN A 671 -9.576 -2.287 3.895 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.959 -3.107 2.869 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -11.048 -1.226 5.057 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.767 -1.208 4.718 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -13.182 -4.121 6.742 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -13.741 -2.503 6.304 1.00 0.00 H new ATOM 258 N GLY A 672 -11.700 0.063 2.131 1.00 0.00 N ATOM 259 CA GLY A 672 -12.330 1.095 1.259 1.00 0.00 C ATOM 260 C GLY A 672 -11.306 2.182 0.928 1.00 0.00 C ATOM 261 O GLY A 672 -11.626 3.354 0.879 1.00 0.00 O ATOM 0 H GLY A 672 -10.834 0.348 2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -12.697 0.635 0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.192 1.534 1.762 1.00 0.00 H new ATOM 265 N LYS A 673 -10.076 1.808 0.700 1.00 0.00 N ATOM 266 CA LYS A 673 -9.040 2.831 0.376 1.00 0.00 C ATOM 267 C LYS A 673 -8.198 2.387 -0.826 1.00 0.00 C ATOM 268 O LYS A 673 -8.157 1.224 -1.177 1.00 0.00 O ATOM 269 CB LYS A 673 -8.169 2.919 1.628 1.00 0.00 C ATOM 270 CG LYS A 673 -9.027 3.338 2.821 1.00 0.00 C ATOM 271 CD LYS A 673 -8.122 3.898 3.921 1.00 0.00 C ATOM 272 CE LYS A 673 -8.861 3.863 5.260 1.00 0.00 C ATOM 273 NZ LYS A 673 -7.796 4.027 6.289 1.00 0.00 N ATOM 0 H LYS A 673 -9.745 0.844 0.724 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.484 3.791 0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -7.700 1.955 1.825 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.365 3.639 1.474 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -9.755 4.090 2.515 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -9.590 2.484 3.197 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -7.205 3.312 3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -7.831 4.921 3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -9.600 4.662 5.325 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -9.396 2.923 5.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -8.224 4.013 7.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -7.111 3.249 6.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -7.308 4.934 6.142 1.00 0.00 H new ATOM 287 N THR A 674 -7.522 3.312 -1.453 1.00 0.00 N ATOM 288 CA THR A 674 -6.672 2.962 -2.629 1.00 0.00 C ATOM 289 C THR A 674 -5.249 3.488 -2.412 1.00 0.00 C ATOM 290 O THR A 674 -5.050 4.649 -2.112 1.00 0.00 O ATOM 291 CB THR A 674 -7.331 3.667 -3.815 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.638 3.145 -4.007 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.497 3.439 -5.076 1.00 0.00 C ATOM 0 H THR A 674 -7.522 4.300 -1.200 1.00 0.00 H new ATOM 0 HA THR A 674 -6.598 1.886 -2.788 1.00 0.00 H new ATOM 0 HB THR A 674 -7.393 4.736 -3.613 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.063 3.597 -4.766 1.00 0.00 H new ATOM 0 HG21 THR A 674 -6.969 3.942 -5.920 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.495 3.841 -4.927 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.432 2.370 -5.281 1.00 0.00 H new ATOM 301 N TYR A 675 -4.259 2.646 -2.552 1.00 0.00 N ATOM 302 CA TYR A 675 -2.858 3.114 -2.337 1.00 0.00 C ATOM 303 C TYR A 675 -1.954 2.701 -3.500 1.00 0.00 C ATOM 304 O TYR A 675 -2.317 1.898 -4.334 1.00 0.00 O ATOM 305 CB TYR A 675 -2.414 2.441 -1.042 1.00 0.00 C ATOM 306 CG TYR A 675 -3.210 3.012 0.104 1.00 0.00 C ATOM 307 CD1 TYR A 675 -2.848 4.242 0.664 1.00 0.00 C ATOM 308 CD2 TYR A 675 -4.315 2.314 0.602 1.00 0.00 C ATOM 309 CE1 TYR A 675 -3.591 4.774 1.724 1.00 0.00 C ATOM 310 CE2 TYR A 675 -5.060 2.846 1.661 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.698 4.077 2.222 1.00 0.00 C ATOM 312 OH TYR A 675 -5.432 4.600 3.267 1.00 0.00 O ATOM 0 H TYR A 675 -4.358 1.663 -2.804 1.00 0.00 H new ATOM 0 HA TYR A 675 -2.798 4.201 -2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -2.566 1.364 -1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.349 2.604 -0.879 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -1.995 4.781 0.278 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -4.594 1.364 0.169 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -3.310 5.722 2.158 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -5.914 2.307 2.045 1.00 0.00 H new ATOM 0 HH TYR A 675 -5.394 5.579 3.236 1.00 0.00 H new ATOM 322 N LYS A 676 -0.776 3.259 -3.554 1.00 0.00 N ATOM 323 CA LYS A 676 0.167 2.920 -4.657 1.00 0.00 C ATOM 324 C LYS A 676 1.591 2.794 -4.108 1.00 0.00 C ATOM 325 O LYS A 676 2.254 3.779 -3.846 1.00 0.00 O ATOM 326 CB LYS A 676 0.066 4.098 -5.626 1.00 0.00 C ATOM 327 CG LYS A 676 -0.533 3.622 -6.950 1.00 0.00 C ATOM 328 CD LYS A 676 -1.998 4.054 -7.031 1.00 0.00 C ATOM 329 CE LYS A 676 -2.284 4.628 -8.421 1.00 0.00 C ATOM 330 NZ LYS A 676 -2.644 3.449 -9.256 1.00 0.00 N ATOM 0 H LYS A 676 -0.425 3.938 -2.879 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.072 1.972 -5.138 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.555 4.884 -5.196 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.053 4.528 -5.795 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.027 4.040 -7.786 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.458 2.537 -7.026 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -2.651 3.203 -6.836 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.211 4.801 -6.266 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -3.097 5.353 -8.389 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -1.412 5.145 -8.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.755 3.746 -10.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.891 2.735 -9.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -3.538 3.042 -8.915 1.00 0.00 H new ATOM 344 N CYS A 677 2.068 1.591 -3.928 1.00 0.00 N ATOM 345 CA CYS A 677 3.449 1.407 -3.394 1.00 0.00 C ATOM 346 C CYS A 677 4.451 2.212 -4.227 1.00 0.00 C ATOM 347 O CYS A 677 4.330 2.312 -5.432 1.00 0.00 O ATOM 348 CB CYS A 677 3.726 -0.093 -3.516 1.00 0.00 C ATOM 349 SG CYS A 677 4.408 -0.709 -1.957 1.00 0.00 S ATOM 0 H CYS A 677 1.561 0.728 -4.127 1.00 0.00 H new ATOM 0 HA CYS A 677 3.544 1.754 -2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.806 -0.625 -3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.426 -0.279 -4.330 1.00 0.00 H new ATOM 0 HG CYS A 677 3.496 -0.652 -1.032 1.00 0.00 H new ATOM 355 N LEU A 678 5.439 2.786 -3.592 1.00 0.00 N ATOM 356 CA LEU A 678 6.450 3.585 -4.344 1.00 0.00 C ATOM 357 C LEU A 678 7.800 2.864 -4.341 1.00 0.00 C ATOM 358 O LEU A 678 8.591 3.002 -5.252 1.00 0.00 O ATOM 359 CB LEU A 678 6.549 4.909 -3.586 1.00 0.00 C ATOM 360 CG LEU A 678 6.827 6.044 -4.574 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.863 7.201 -4.309 1.00 0.00 C ATOM 362 CD2 LEU A 678 8.267 6.533 -4.399 1.00 0.00 C ATOM 0 H LEU A 678 5.589 2.736 -2.584 1.00 0.00 H new ATOM 0 HA LEU A 678 6.170 3.731 -5.387 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.622 5.101 -3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.345 4.856 -2.843 1.00 0.00 H new ATOM 0 HG LEU A 678 6.687 5.679 -5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.062 8.009 -5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.837 6.855 -4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 678 6.002 7.565 -3.291 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.465 7.341 -5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.407 6.896 -3.381 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.956 5.710 -4.589 1.00 0.00 H new ATOM 374 N GLN A 679 8.069 2.095 -3.323 1.00 0.00 N ATOM 375 CA GLN A 679 9.367 1.365 -3.264 1.00 0.00 C ATOM 376 C GLN A 679 9.128 -0.101 -2.882 1.00 0.00 C ATOM 377 O GLN A 679 8.201 -0.406 -2.159 1.00 0.00 O ATOM 378 CB GLN A 679 10.176 2.079 -2.179 1.00 0.00 C ATOM 379 CG GLN A 679 10.970 3.227 -2.806 1.00 0.00 C ATOM 380 CD GLN A 679 12.084 3.659 -1.849 1.00 0.00 C ATOM 381 OE1 GLN A 679 13.111 3.016 -1.764 1.00 0.00 O ATOM 382 NE2 GLN A 679 11.922 4.730 -1.121 1.00 0.00 N ATOM 0 H GLN A 679 7.447 1.940 -2.530 1.00 0.00 H new ATOM 0 HA GLN A 679 9.887 1.364 -4.222 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.509 2.463 -1.407 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.854 1.376 -1.694 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.396 2.911 -3.758 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.309 4.068 -3.016 1.00 0.00 H new ATOM 0 HE21 GLN A 679 11.059 5.270 -1.193 1.00 0.00 H new ATOM 0 HE22 GLN A 679 12.658 5.027 -0.480 1.00 0.00 H new ATOM 391 N PRO A 680 9.974 -0.969 -3.382 1.00 0.00 N ATOM 392 CA PRO A 680 9.846 -2.416 -3.085 1.00 0.00 C ATOM 393 C PRO A 680 9.949 -2.661 -1.576 1.00 0.00 C ATOM 394 O PRO A 680 11.023 -2.647 -1.007 1.00 0.00 O ATOM 395 CB PRO A 680 11.043 -3.019 -3.825 1.00 0.00 C ATOM 396 CG PRO A 680 11.817 -1.884 -4.525 1.00 0.00 C ATOM 397 CD PRO A 680 11.095 -0.557 -4.258 1.00 0.00 C ATOM 0 HA PRO A 680 8.893 -2.846 -3.392 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.694 -3.544 -3.126 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.704 -3.752 -4.557 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.840 -1.839 -4.152 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.876 -2.073 -5.597 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.746 0.167 -3.769 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.741 -0.096 -5.180 1.00 0.00 H new ATOM 405 N HIS A 681 8.841 -2.881 -0.922 1.00 0.00 N ATOM 406 CA HIS A 681 8.882 -3.119 0.549 1.00 0.00 C ATOM 407 C HIS A 681 7.952 -4.273 0.931 1.00 0.00 C ATOM 408 O HIS A 681 7.486 -5.014 0.089 1.00 0.00 O ATOM 409 CB HIS A 681 8.400 -1.809 1.172 1.00 0.00 C ATOM 410 CG HIS A 681 9.407 -0.727 0.895 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.769 -0.980 0.859 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.266 0.613 0.637 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.390 0.183 0.588 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.520 1.186 0.443 1.00 0.00 N ATOM 0 H HIS A 681 7.912 -2.906 -1.341 1.00 0.00 H new ATOM 0 HA HIS A 681 9.878 -3.394 0.895 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.429 -1.533 0.760 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.267 -1.931 2.247 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.219 -1.883 1.010 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.326 1.143 0.591 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.461 0.292 0.499 1.00 0.00 H new ATOM 422 N THR A 682 7.682 -4.431 2.198 1.00 0.00 N ATOM 423 CA THR A 682 6.787 -5.538 2.640 1.00 0.00 C ATOM 424 C THR A 682 5.644 -4.990 3.499 1.00 0.00 C ATOM 425 O THR A 682 5.864 -4.274 4.454 1.00 0.00 O ATOM 426 CB THR A 682 7.683 -6.458 3.471 1.00 0.00 C ATOM 427 OG1 THR A 682 8.744 -6.944 2.657 1.00 0.00 O ATOM 428 CG2 THR A 682 6.857 -7.629 4.006 1.00 0.00 C ATOM 0 H THR A 682 8.043 -3.840 2.947 1.00 0.00 H new ATOM 0 HA THR A 682 6.329 -6.058 1.799 1.00 0.00 H new ATOM 0 HB THR A 682 8.100 -5.903 4.311 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.320 -7.532 3.188 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.496 -8.284 4.598 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.049 -7.249 4.631 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.437 -8.190 3.171 1.00 0.00 H new ATOM 436 N SER A 683 4.427 -5.328 3.170 1.00 0.00 N ATOM 437 CA SER A 683 3.274 -4.830 3.974 1.00 0.00 C ATOM 438 C SER A 683 3.091 -5.704 5.218 1.00 0.00 C ATOM 439 O SER A 683 3.245 -6.910 5.166 1.00 0.00 O ATOM 440 CB SER A 683 2.064 -4.953 3.049 1.00 0.00 C ATOM 441 OG SER A 683 1.557 -3.656 2.764 1.00 0.00 O ATOM 0 H SER A 683 4.181 -5.926 2.381 1.00 0.00 H new ATOM 0 HA SER A 683 3.418 -3.806 4.319 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.348 -5.456 2.125 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.292 -5.562 3.520 1.00 0.00 H new ATOM 0 HG SER A 683 1.125 -3.660 1.884 1.00 0.00 H new ATOM 447 N LEU A 684 2.770 -5.110 6.337 1.00 0.00 N ATOM 448 CA LEU A 684 2.586 -5.916 7.578 1.00 0.00 C ATOM 449 C LEU A 684 1.541 -5.268 8.495 1.00 0.00 C ATOM 450 O LEU A 684 1.009 -4.216 8.201 1.00 0.00 O ATOM 451 CB LEU A 684 3.967 -5.939 8.245 1.00 0.00 C ATOM 452 CG LEU A 684 4.194 -4.643 9.032 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.596 -4.657 9.644 1.00 0.00 C ATOM 454 CD2 LEU A 684 4.061 -3.442 8.094 1.00 0.00 C ATOM 0 H LEU A 684 2.628 -4.106 6.445 1.00 0.00 H new ATOM 0 HA LEU A 684 2.223 -6.921 7.365 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.043 -6.797 8.913 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.743 -6.055 7.488 1.00 0.00 H new ATOM 0 HG LEU A 684 3.450 -4.567 9.825 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.758 -3.736 10.204 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.692 -5.511 10.315 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.339 -4.735 8.850 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.223 -2.522 8.656 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.803 -3.517 7.299 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.062 -3.430 7.658 1.00 0.00 H new ATOM 466 N ALA A 685 1.247 -5.894 9.604 1.00 0.00 N ATOM 467 CA ALA A 685 0.239 -5.322 10.542 1.00 0.00 C ATOM 468 C ALA A 685 0.718 -3.966 11.069 1.00 0.00 C ATOM 469 O ALA A 685 1.130 -3.837 12.205 1.00 0.00 O ATOM 470 CB ALA A 685 0.135 -6.338 11.679 1.00 0.00 C ATOM 0 H ALA A 685 1.662 -6.777 9.900 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.725 -5.151 10.062 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.590 -5.989 12.414 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.188 -7.299 11.279 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.109 -6.452 12.156 1.00 0.00 H new ATOM 476 N GLY A 686 0.667 -2.955 10.247 1.00 0.00 N ATOM 477 CA GLY A 686 1.117 -1.606 10.687 1.00 0.00 C ATOM 478 C GLY A 686 1.003 -0.632 9.515 1.00 0.00 C ATOM 479 O GLY A 686 0.607 0.504 9.675 1.00 0.00 O ATOM 0 H GLY A 686 0.331 -3.006 9.285 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.508 -1.261 11.523 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.147 -1.650 11.040 1.00 0.00 H new ATOM 483 N TRP A 687 1.340 -1.073 8.335 1.00 0.00 N ATOM 484 CA TRP A 687 1.244 -0.174 7.150 1.00 0.00 C ATOM 485 C TRP A 687 -0.144 -0.292 6.522 1.00 0.00 C ATOM 486 O TRP A 687 -0.295 -0.284 5.316 1.00 0.00 O ATOM 487 CB TRP A 687 2.316 -0.676 6.183 1.00 0.00 C ATOM 488 CG TRP A 687 3.672 -0.379 6.739 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.910 0.324 7.869 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.975 -0.760 6.211 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.276 0.398 8.070 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.976 -0.256 7.075 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.381 -1.488 5.078 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.332 -0.467 6.823 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.745 -1.701 4.822 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.718 -1.191 5.692 1.00 0.00 C ATOM 0 H TRP A 687 1.677 -2.016 8.140 1.00 0.00 H new ATOM 0 HA TRP A 687 1.392 0.875 7.408 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.204 -1.749 6.025 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.197 -0.196 5.211 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.156 0.757 8.510 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.713 0.877 8.857 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.639 -1.885 4.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.078 -0.073 7.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 7.046 -2.261 3.949 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.766 -1.357 5.488 1.00 0.00 H new ATOM 507 N GLU A 688 -1.161 -0.405 7.330 1.00 0.00 N ATOM 508 CA GLU A 688 -2.541 -0.531 6.771 1.00 0.00 C ATOM 509 C GLU A 688 -3.174 0.855 6.583 1.00 0.00 C ATOM 510 O GLU A 688 -3.702 1.143 5.528 1.00 0.00 O ATOM 511 CB GLU A 688 -3.363 -1.370 7.770 1.00 0.00 C ATOM 512 CG GLU A 688 -2.445 -2.205 8.674 1.00 0.00 C ATOM 513 CD GLU A 688 -3.271 -3.271 9.397 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.457 -3.053 9.574 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.702 -4.288 9.759 1.00 0.00 O ATOM 0 H GLU A 688 -1.100 -0.416 8.348 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.517 -1.012 5.793 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.980 -0.712 8.381 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.040 -2.028 7.226 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.663 -2.677 8.079 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.948 -1.561 9.400 1.00 0.00 H new ATOM 522 N PRO A 689 -3.106 1.678 7.603 1.00 0.00 N ATOM 523 CA PRO A 689 -3.687 3.038 7.514 1.00 0.00 C ATOM 524 C PRO A 689 -2.861 3.898 6.555 1.00 0.00 C ATOM 525 O PRO A 689 -3.208 5.024 6.254 1.00 0.00 O ATOM 526 CB PRO A 689 -3.564 3.551 8.951 1.00 0.00 C ATOM 527 CG PRO A 689 -2.903 2.456 9.810 1.00 0.00 C ATOM 528 CD PRO A 689 -2.459 1.315 8.886 1.00 0.00 C ATOM 0 HA PRO A 689 -4.710 3.059 7.138 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.968 4.463 8.977 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.548 3.801 9.349 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -2.047 2.862 10.349 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.604 2.087 10.558 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.374 1.265 8.794 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.794 0.343 9.250 1.00 0.00 H new ATOM 536 N SER A 690 -1.762 3.376 6.079 1.00 0.00 N ATOM 537 CA SER A 690 -0.906 4.160 5.147 1.00 0.00 C ATOM 538 C SER A 690 -0.408 5.429 5.843 1.00 0.00 C ATOM 539 O SER A 690 -0.506 6.519 5.316 1.00 0.00 O ATOM 540 CB SER A 690 -1.814 4.509 3.968 1.00 0.00 C ATOM 541 OG SER A 690 -2.411 5.780 4.192 1.00 0.00 O ATOM 0 H SER A 690 -1.421 2.440 6.297 1.00 0.00 H new ATOM 0 HA SER A 690 -0.025 3.606 4.824 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.238 4.523 3.043 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.586 3.748 3.851 1.00 0.00 H new ATOM 0 HG SER A 690 -2.959 5.746 5.004 1.00 0.00 H new ATOM 547 N ASN A 691 0.126 5.292 7.027 1.00 0.00 N ATOM 548 CA ASN A 691 0.628 6.490 7.761 1.00 0.00 C ATOM 549 C ASN A 691 2.047 6.844 7.301 1.00 0.00 C ATOM 550 O ASN A 691 2.746 7.599 7.946 1.00 0.00 O ATOM 551 CB ASN A 691 0.628 6.083 9.235 1.00 0.00 C ATOM 552 CG ASN A 691 1.512 4.848 9.427 1.00 0.00 C ATOM 553 OD1 ASN A 691 2.723 4.945 9.424 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.952 3.682 9.600 1.00 0.00 N ATOM 0 H ASN A 691 0.236 4.404 7.517 1.00 0.00 H new ATOM 0 HA ASN A 691 0.010 7.369 7.581 1.00 0.00 H new ATOM 0 HB2 ASN A 691 0.996 6.905 9.850 1.00 0.00 H new ATOM 0 HB3 ASN A 691 -0.389 5.869 9.564 1.00 0.00 H new ATOM 0 HD21 ASN A 691 1.531 2.853 9.733 1.00 0.00 H new ATOM 0 HD22 ASN A 691 -0.065 3.600 9.603 1.00 0.00 H new ATOM 561 N VAL A 692 2.473 6.309 6.190 1.00 0.00 N ATOM 562 CA VAL A 692 3.843 6.620 5.693 1.00 0.00 C ATOM 563 C VAL A 692 3.811 6.862 4.178 1.00 0.00 C ATOM 564 O VAL A 692 4.119 5.976 3.405 1.00 0.00 O ATOM 565 CB VAL A 692 4.676 5.382 6.024 1.00 0.00 C ATOM 566 CG1 VAL A 692 4.586 5.094 7.524 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.135 4.181 5.244 1.00 0.00 C ATOM 0 H VAL A 692 1.933 5.671 5.606 1.00 0.00 H new ATOM 0 HA VAL A 692 4.256 7.519 6.150 1.00 0.00 H new ATOM 0 HB VAL A 692 5.716 5.559 5.748 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.180 4.211 7.761 1.00 0.00 H new ATOM 0 HG12 VAL A 692 4.968 5.949 8.082 1.00 0.00 H new ATOM 0 HG13 VAL A 692 3.546 4.916 7.799 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.728 3.297 5.479 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.096 4.005 5.522 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.195 4.384 4.175 1.00 0.00 H new ATOM 577 N PRO A 693 3.438 8.060 3.799 1.00 0.00 N ATOM 578 CA PRO A 693 3.365 8.418 2.364 1.00 0.00 C ATOM 579 C PRO A 693 4.736 8.255 1.700 1.00 0.00 C ATOM 580 O PRO A 693 4.843 8.156 0.493 1.00 0.00 O ATOM 581 CB PRO A 693 2.938 9.888 2.403 1.00 0.00 C ATOM 582 CG PRO A 693 2.778 10.317 3.875 1.00 0.00 C ATOM 583 CD PRO A 693 3.074 9.111 4.776 1.00 0.00 C ATOM 0 HA PRO A 693 2.683 7.791 1.789 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.682 10.511 1.907 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.999 10.023 1.866 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.459 11.136 4.105 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.767 10.683 4.054 1.00 0.00 H new ATOM 0 HD2 PRO A 693 3.887 9.315 5.473 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.207 8.828 5.372 1.00 0.00 H new ATOM 591 N ALA A 694 5.783 8.222 2.478 1.00 0.00 N ATOM 592 CA ALA A 694 7.142 8.060 1.887 1.00 0.00 C ATOM 593 C ALA A 694 7.116 6.967 0.817 1.00 0.00 C ATOM 594 O ALA A 694 7.802 7.047 -0.183 1.00 0.00 O ATOM 595 CB ALA A 694 8.034 7.645 3.058 1.00 0.00 C ATOM 0 H ALA A 694 5.757 8.300 3.495 1.00 0.00 H new ATOM 0 HA ALA A 694 7.500 8.970 1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.056 7.505 2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.017 8.423 3.822 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.666 6.711 3.483 1.00 0.00 H new ATOM 601 N LEU A 695 6.328 5.948 1.020 1.00 0.00 N ATOM 602 CA LEU A 695 6.257 4.850 0.015 1.00 0.00 C ATOM 603 C LEU A 695 4.797 4.463 -0.258 1.00 0.00 C ATOM 604 O LEU A 695 4.516 3.629 -1.095 1.00 0.00 O ATOM 605 CB LEU A 695 7.021 3.683 0.647 1.00 0.00 C ATOM 606 CG LEU A 695 6.489 3.418 2.058 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.100 2.785 1.968 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.435 2.463 2.791 1.00 0.00 C ATOM 0 H LEU A 695 5.730 5.828 1.838 1.00 0.00 H new ATOM 0 HA LEU A 695 6.684 5.143 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.911 2.789 0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 695 8.086 3.913 0.687 1.00 0.00 H new ATOM 0 HG LEU A 695 6.427 4.359 2.604 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.721 2.596 2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.424 3.463 1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 695 5.164 1.844 1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 695 7.056 2.275 3.795 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.497 1.522 2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.426 2.911 2.856 1.00 0.00 H new ATOM 620 N TRP A 696 3.865 5.063 0.435 1.00 0.00 N ATOM 621 CA TRP A 696 2.429 4.725 0.203 1.00 0.00 C ATOM 622 C TRP A 696 1.672 5.949 -0.327 1.00 0.00 C ATOM 623 O TRP A 696 1.375 6.872 0.407 1.00 0.00 O ATOM 624 CB TRP A 696 1.879 4.322 1.574 1.00 0.00 C ATOM 625 CG TRP A 696 2.098 2.858 1.805 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.529 2.319 2.969 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.897 1.743 0.887 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.616 0.947 2.821 1.00 0.00 N ATOM 629 CE2 TRP A 696 2.235 0.542 1.557 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.463 1.654 -0.451 1.00 0.00 C ATOM 631 CZ2 TRP A 696 2.146 -0.699 0.926 1.00 0.00 C ATOM 632 CZ3 TRP A 696 1.371 0.405 -1.087 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.712 -0.768 -0.400 1.00 0.00 C ATOM 0 H TRP A 696 4.035 5.771 1.150 1.00 0.00 H new ATOM 0 HA TRP A 696 2.315 3.930 -0.534 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.371 4.899 2.356 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.815 4.552 1.630 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.766 2.870 3.867 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.924 0.311 3.556 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.200 2.552 -0.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 2.411 -1.600 1.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 1.035 0.348 -2.112 1.00 0.00 H new ATOM 0 HH2 TRP A 696 1.639 -1.725 -0.896 1.00 0.00 H new ATOM 644 N GLN A 697 1.350 5.960 -1.590 1.00 0.00 N ATOM 645 CA GLN A 697 0.605 7.120 -2.163 1.00 0.00 C ATOM 646 C GLN A 697 -0.868 6.744 -2.351 1.00 0.00 C ATOM 647 O GLN A 697 -1.215 5.992 -3.238 1.00 0.00 O ATOM 648 CB GLN A 697 1.268 7.392 -3.513 1.00 0.00 C ATOM 649 CG GLN A 697 0.461 8.443 -4.277 1.00 0.00 C ATOM 650 CD GLN A 697 0.713 8.290 -5.778 1.00 0.00 C ATOM 651 OE1 GLN A 697 0.624 7.203 -6.313 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.028 9.341 -6.485 1.00 0.00 N ATOM 0 H GLN A 697 1.570 5.216 -2.252 1.00 0.00 H new ATOM 0 HA GLN A 697 0.635 7.997 -1.517 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.290 7.741 -3.364 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.327 6.471 -4.093 1.00 0.00 H new ATOM 0 HG2 GLN A 697 -0.601 8.327 -4.062 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.745 9.443 -3.950 1.00 0.00 H new ATOM 0 HE21 GLN A 697 1.103 10.254 -6.036 1.00 0.00 H new ATOM 0 HE22 GLN A 697 1.199 9.249 -7.486 1.00 0.00 H new ATOM 661 N LEU A 698 -1.736 7.247 -1.516 1.00 0.00 N ATOM 662 CA LEU A 698 -3.179 6.895 -1.649 1.00 0.00 C ATOM 663 C LEU A 698 -3.925 7.938 -2.489 1.00 0.00 C ATOM 664 O LEU A 698 -3.369 8.939 -2.897 1.00 0.00 O ATOM 665 CB LEU A 698 -3.707 6.843 -0.205 1.00 0.00 C ATOM 666 CG LEU A 698 -4.312 8.193 0.201 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.797 8.215 -0.164 1.00 0.00 C ATOM 668 CD2 LEU A 698 -4.157 8.388 1.710 1.00 0.00 C ATOM 0 H LEU A 698 -1.510 7.883 -0.751 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.327 5.946 -2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.460 6.060 -0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.896 6.583 0.475 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.795 8.996 -0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.228 9.174 0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.910 8.075 -1.239 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.313 7.412 0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.587 9.347 1.999 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.674 7.585 2.236 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -3.099 8.371 1.972 1.00 0.00 H new ATOM 680 N GLN A 699 -5.182 7.703 -2.749 1.00 0.00 N ATOM 681 CA GLN A 699 -5.972 8.672 -3.561 1.00 0.00 C ATOM 682 C GLN A 699 -7.470 8.477 -3.308 1.00 0.00 C ATOM 683 CB GLN A 699 -5.628 8.341 -5.014 1.00 0.00 C ATOM 684 CG GLN A 699 -5.971 6.878 -5.302 1.00 0.00 C ATOM 685 CD GLN A 699 -5.553 6.525 -6.729 1.00 0.00 C ATOM 686 OE1 GLN A 699 -4.457 6.844 -7.150 1.00 0.00 O ATOM 687 NE2 GLN A 699 -6.384 5.876 -7.499 1.00 0.00 N ATOM 0 H GLN A 699 -5.697 6.881 -2.434 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.740 9.707 -3.311 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -6.183 8.994 -5.688 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.568 8.520 -5.197 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.461 6.228 -4.591 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -7.041 6.713 -5.174 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -7.303 5.608 -7.146 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -6.114 5.637 -8.453 1.00 0.00 H new TER 696 GLN A 699