USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 384 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 Single : A 684 HIS : no HD1:sc= -0.0264 X(o=-0.026,f=-0.0035) USER MOD Single : A 685 HIS : no HD1:sc= -0.318 K(o=-0.32,f=-1.7) USER MOD Single : A 686 GLN : amide:sc= -0.464 X(o=-0.46,f=-0.034) USER MOD Single : A 687 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 697 SER OG : rot 180:sc= 0 USER MOD Single : A 698 ASN : amide:sc= -0.268 X(o=-0.27,f=-0.27) USER MOD Single : A 699 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 706 MET CE :methyl -118:sc= 0 (180deg=-0.0413) USER MOD Single : A 714 THR OG1 : rot -3:sc= 0.41 USER MOD Single : A 719 THR OG1 : rot 5:sc= 0.671 USER MOD Single : A 722 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 724 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0572) USER MOD Single : A 725 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 726 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.307) USER MOD Single : A 727 GLN : amide:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 728 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 683 52.095 13.000 6.730 1.00 0.00 N ATOM 2 CA VAL A 683 50.989 13.910 7.011 1.00 0.00 C ATOM 3 C VAL A 683 50.048 14.005 5.810 1.00 0.00 C ATOM 4 O VAL A 683 49.203 14.900 5.747 1.00 0.00 O ATOM 5 CB VAL A 683 51.528 15.305 7.357 1.00 0.00 C ATOM 6 CG1 VAL A 683 52.423 15.218 8.598 1.00 0.00 C ATOM 7 CG2 VAL A 683 52.338 15.856 6.178 1.00 0.00 C ATOM 0 HA VAL A 683 50.432 13.517 7.861 1.00 0.00 H new ATOM 0 HB VAL A 683 50.690 15.972 7.560 1.00 0.00 H new ATOM 0 HG11 VAL A 683 52.805 16.210 8.842 1.00 0.00 H new ATOM 0 HG12 VAL A 683 51.844 14.835 9.438 1.00 0.00 H new ATOM 0 HG13 VAL A 683 53.258 14.547 8.398 1.00 0.00 H new ATOM 0 HG21 VAL A 683 52.718 16.846 6.429 1.00 0.00 H new ATOM 0 HG22 VAL A 683 53.174 15.189 5.968 1.00 0.00 H new ATOM 0 HG23 VAL A 683 51.699 15.925 5.298 1.00 0.00 H new ATOM 16 N HIS A 684 50.087 12.987 4.953 1.00 0.00 N ATOM 17 CA HIS A 684 49.289 12.995 3.730 1.00 0.00 C ATOM 18 C HIS A 684 49.068 11.572 3.225 1.00 0.00 C ATOM 19 O HIS A 684 49.956 10.724 3.335 1.00 0.00 O ATOM 20 CB HIS A 684 49.997 13.818 2.646 1.00 0.00 C ATOM 21 CG HIS A 684 49.143 15.000 2.269 1.00 0.00 C ATOM 22 ND1 HIS A 684 49.655 16.285 2.202 1.00 0.00 N ATOM 23 CD2 HIS A 684 47.855 15.086 1.794 1.00 0.00 C ATOM 24 CE1 HIS A 684 48.693 17.080 1.699 1.00 0.00 C ATOM 25 NE2 HIS A 684 47.552 16.414 1.510 1.00 0.00 N ATOM 0 H HIS A 684 50.658 12.152 5.082 1.00 0.00 H new ATOM 0 HA HIS A 684 48.322 13.445 3.954 1.00 0.00 H new ATOM 0 HB2 HIS A 684 50.967 14.158 3.009 1.00 0.00 H new ATOM 0 HB3 HIS A 684 50.185 13.198 1.769 1.00 0.00 H new ATOM 0 HD2 HIS A 684 47.182 14.251 1.662 1.00 0.00 H new ATOM 0 HE1 HIS A 684 48.828 18.128 1.476 1.00 0.00 H new ATOM 0 HE2 HIS A 684 46.652 16.796 1.220 1.00 0.00 H new ATOM 33 N HIS A 685 47.956 11.373 2.520 1.00 0.00 N ATOM 34 CA HIS A 685 47.619 10.057 1.982 1.00 0.00 C ATOM 35 C HIS A 685 47.711 8.991 3.073 1.00 0.00 C ATOM 36 O HIS A 685 48.556 8.096 3.008 1.00 0.00 O ATOM 37 CB HIS A 685 48.564 9.711 0.824 1.00 0.00 C ATOM 38 CG HIS A 685 48.049 8.503 0.085 1.00 0.00 C ATOM 39 ND1 HIS A 685 46.750 8.040 0.236 1.00 0.00 N ATOM 40 CD2 HIS A 685 48.684 7.572 -0.701 1.00 0.00 C ATOM 41 CE1 HIS A 685 46.690 6.817 -0.318 1.00 0.00 C ATOM 42 NE2 HIS A 685 47.824 6.507 -0.953 1.00 0.00 N ATOM 0 H HIS A 685 47.276 12.103 2.309 1.00 0.00 H new ATOM 0 HA HIS A 685 46.594 10.082 1.612 1.00 0.00 H new ATOM 0 HB2 HIS A 685 48.644 10.558 0.143 1.00 0.00 H new ATOM 0 HB3 HIS A 685 49.565 9.514 1.207 1.00 0.00 H new ATOM 0 HD2 HIS A 685 49.697 7.654 -1.068 1.00 0.00 H new ATOM 0 HE1 HIS A 685 45.831 6.165 -0.257 1.00 0.00 H new ATOM 0 HE2 HIS A 685 48.018 5.670 -1.504 1.00 0.00 H new ATOM 50 N GLN A 686 46.997 9.228 4.172 1.00 0.00 N ATOM 51 CA GLN A 686 46.987 8.290 5.290 1.00 0.00 C ATOM 52 C GLN A 686 45.803 7.335 5.178 1.00 0.00 C ATOM 53 O GLN A 686 45.860 6.204 5.662 1.00 0.00 O ATOM 54 CB GLN A 686 46.904 9.057 6.615 1.00 0.00 C ATOM 55 CG GLN A 686 47.738 8.339 7.682 1.00 0.00 C ATOM 56 CD GLN A 686 49.215 8.684 7.509 1.00 0.00 C ATOM 57 OE1 GLN A 686 49.691 9.677 8.060 1.00 0.00 O ATOM 58 NE2 GLN A 686 49.962 7.946 6.733 1.00 0.00 N ATOM 0 H GLN A 686 46.421 10.058 4.311 1.00 0.00 H new ATOM 0 HA GLN A 686 47.910 7.711 5.262 1.00 0.00 H new ATOM 0 HB2 GLN A 686 47.268 10.075 6.480 1.00 0.00 H new ATOM 0 HB3 GLN A 686 45.866 9.130 6.939 1.00 0.00 H new ATOM 0 HG2 GLN A 686 47.402 8.632 8.677 1.00 0.00 H new ATOM 0 HG3 GLN A 686 47.596 7.261 7.602 1.00 0.00 H new ATOM 0 HE21 GLN A 686 49.567 7.124 6.277 1.00 0.00 H new ATOM 0 HE22 GLN A 686 50.940 8.192 6.583 1.00 0.00 H new ATOM 67 N LYS A 687 44.777 7.758 4.441 1.00 0.00 N ATOM 68 CA LYS A 687 43.587 6.936 4.253 1.00 0.00 C ATOM 69 C LYS A 687 43.735 6.051 3.018 1.00 0.00 C ATOM 70 O LYS A 687 44.579 6.305 2.156 1.00 0.00 O ATOM 71 CB LYS A 687 42.351 7.828 4.099 1.00 0.00 C ATOM 72 CG LYS A 687 41.819 8.218 5.483 1.00 0.00 C ATOM 73 CD LYS A 687 40.805 7.172 5.960 1.00 0.00 C ATOM 74 CE LYS A 687 40.511 7.381 7.450 1.00 0.00 C ATOM 75 NZ LYS A 687 41.484 6.598 8.265 1.00 0.00 N1+ ATOM 0 H LYS A 687 44.747 8.661 3.967 1.00 0.00 H new ATOM 0 HA LYS A 687 43.468 6.300 5.130 1.00 0.00 H new ATOM 0 HB2 LYS A 687 42.605 8.723 3.531 1.00 0.00 H new ATOM 0 HB3 LYS A 687 41.579 7.302 3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 687 42.643 8.290 6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 687 41.349 9.201 5.439 1.00 0.00 H new ATOM 0 HD2 LYS A 687 39.884 7.254 5.383 1.00 0.00 H new ATOM 0 HD3 LYS A 687 41.197 6.169 5.794 1.00 0.00 H new ATOM 0 HE2 LYS A 687 40.580 8.440 7.700 1.00 0.00 H new ATOM 0 HE3 LYS A 687 39.493 7.066 7.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 687 41.284 6.740 9.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 687 41.397 5.588 8.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 687 42.451 6.919 8.055 1.00 0.00 H new ATOM 89 N LEU A 688 42.860 5.056 2.911 1.00 0.00 N ATOM 90 CA LEU A 688 42.855 4.161 1.758 1.00 0.00 C ATOM 91 C LEU A 688 41.538 4.289 0.998 1.00 0.00 C ATOM 92 O LEU A 688 41.536 4.435 -0.226 1.00 0.00 O ATOM 93 CB LEU A 688 43.039 2.714 2.227 1.00 0.00 C ATOM 94 CG LEU A 688 43.434 1.826 1.040 1.00 0.00 C ATOM 95 CD1 LEU A 688 44.946 1.578 1.067 1.00 0.00 C ATOM 96 CD2 LEU A 688 42.695 0.488 1.134 1.00 0.00 C ATOM 0 H LEU A 688 42.145 4.849 3.608 1.00 0.00 H new ATOM 0 HA LEU A 688 43.675 4.435 1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 688 43.808 2.668 2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 688 42.115 2.348 2.675 1.00 0.00 H new ATOM 0 HG LEU A 688 43.165 2.325 0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 688 45.226 0.947 0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 688 45.472 2.530 0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 688 45.216 1.080 1.998 1.00 0.00 H new ATOM 0 HD21 LEU A 688 42.976 -0.143 0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 688 42.963 -0.011 2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 688 41.620 0.664 1.113 1.00 0.00 H new ATOM 108 N VAL A 689 40.458 4.477 1.751 1.00 0.00 N ATOM 109 CA VAL A 689 39.125 4.556 1.163 1.00 0.00 C ATOM 110 C VAL A 689 38.913 5.913 0.492 1.00 0.00 C ATOM 111 O VAL A 689 38.068 6.054 -0.392 1.00 0.00 O ATOM 112 CB VAL A 689 38.064 4.338 2.252 1.00 0.00 C ATOM 113 CG1 VAL A 689 37.883 5.621 3.072 1.00 0.00 C ATOM 114 CG2 VAL A 689 36.731 3.951 1.603 1.00 0.00 C ATOM 0 H VAL A 689 40.480 4.577 2.766 1.00 0.00 H new ATOM 0 HA VAL A 689 39.030 3.778 0.406 1.00 0.00 H new ATOM 0 HB VAL A 689 38.392 3.536 2.913 1.00 0.00 H new ATOM 0 HG11 VAL A 689 37.129 5.457 3.842 1.00 0.00 H new ATOM 0 HG12 VAL A 689 38.829 5.889 3.542 1.00 0.00 H new ATOM 0 HG13 VAL A 689 37.562 6.430 2.416 1.00 0.00 H new ATOM 0 HG21 VAL A 689 35.980 3.797 2.378 1.00 0.00 H new ATOM 0 HG22 VAL A 689 36.406 4.749 0.936 1.00 0.00 H new ATOM 0 HG23 VAL A 689 36.858 3.031 1.033 1.00 0.00 H new ATOM 124 N PHE A 690 39.746 6.884 0.861 1.00 0.00 N ATOM 125 CA PHE A 690 39.591 8.246 0.360 1.00 0.00 C ATOM 126 C PHE A 690 40.141 8.358 -1.059 1.00 0.00 C ATOM 127 O PHE A 690 39.414 8.719 -1.985 1.00 0.00 O ATOM 128 CB PHE A 690 40.334 9.223 1.277 1.00 0.00 C ATOM 129 CG PHE A 690 39.686 10.586 1.195 1.00 0.00 C ATOM 130 CD1 PHE A 690 39.917 11.404 0.082 1.00 0.00 C ATOM 131 CD2 PHE A 690 38.779 10.989 2.182 1.00 0.00 C ATOM 132 CE1 PHE A 690 39.226 12.614 -0.052 1.00 0.00 C ATOM 133 CE2 PHE A 690 38.144 12.233 2.085 1.00 0.00 C ATOM 134 CZ PHE A 690 38.359 13.042 0.962 1.00 0.00 C ATOM 0 H PHE A 690 40.530 6.754 1.501 1.00 0.00 H new ATOM 0 HA PHE A 690 38.530 8.494 0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 690 40.313 8.860 2.305 1.00 0.00 H new ATOM 0 HB3 PHE A 690 41.382 9.289 0.983 1.00 0.00 H new ATOM 0 HD1 PHE A 690 40.628 11.101 -0.673 1.00 0.00 H new ATOM 0 HD2 PHE A 690 38.569 10.340 3.019 1.00 0.00 H new ATOM 0 HE1 PHE A 690 39.361 13.218 -0.937 1.00 0.00 H new ATOM 0 HE2 PHE A 690 37.489 12.569 2.875 1.00 0.00 H new ATOM 0 HZ PHE A 690 37.857 13.995 0.878 1.00 0.00 H new ATOM 144 N PHE A 691 41.374 7.891 -1.243 1.00 0.00 N ATOM 145 CA PHE A 691 41.995 7.885 -2.563 1.00 0.00 C ATOM 146 C PHE A 691 41.338 6.840 -3.463 1.00 0.00 C ATOM 147 O PHE A 691 41.463 6.898 -4.687 1.00 0.00 O ATOM 148 CB PHE A 691 43.493 7.579 -2.433 1.00 0.00 C ATOM 149 CG PHE A 691 44.299 8.779 -2.878 1.00 0.00 C ATOM 150 CD1 PHE A 691 44.369 9.110 -4.238 1.00 0.00 C ATOM 151 CD2 PHE A 691 44.973 9.563 -1.932 1.00 0.00 C ATOM 152 CE1 PHE A 691 45.084 10.242 -4.647 1.00 0.00 C ATOM 153 CE2 PHE A 691 45.746 10.652 -2.350 1.00 0.00 C ATOM 154 CZ PHE A 691 45.769 11.015 -3.702 1.00 0.00 C ATOM 0 H PHE A 691 41.959 7.514 -0.498 1.00 0.00 H new ATOM 0 HA PHE A 691 41.860 8.869 -3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 691 43.735 7.329 -1.400 1.00 0.00 H new ATOM 0 HB3 PHE A 691 43.751 6.711 -3.039 1.00 0.00 H new ATOM 0 HD1 PHE A 691 43.871 8.492 -4.971 1.00 0.00 H new ATOM 0 HD2 PHE A 691 44.896 9.327 -0.881 1.00 0.00 H new ATOM 0 HE1 PHE A 691 45.107 10.519 -5.691 1.00 0.00 H new ATOM 0 HE2 PHE A 691 46.324 11.212 -1.630 1.00 0.00 H new ATOM 0 HZ PHE A 691 46.316 11.892 -4.016 1.00 0.00 H new ATOM 164 N ALA A 692 40.557 5.949 -2.853 1.00 0.00 N ATOM 165 CA ALA A 692 39.829 4.932 -3.607 1.00 0.00 C ATOM 166 C ALA A 692 38.882 5.579 -4.614 1.00 0.00 C ATOM 167 O ALA A 692 38.628 5.022 -5.682 1.00 0.00 O ATOM 168 CB ALA A 692 39.028 4.047 -2.650 1.00 0.00 C ATOM 0 H ALA A 692 40.413 5.911 -1.844 1.00 0.00 H new ATOM 0 HA ALA A 692 40.554 4.324 -4.148 1.00 0.00 H new ATOM 0 HB1 ALA A 692 38.488 3.291 -3.220 1.00 0.00 H new ATOM 0 HB2 ALA A 692 39.707 3.558 -1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 692 38.317 4.660 -2.096 1.00 0.00 H new ATOM 174 N GLU A 693 38.407 6.780 -4.290 1.00 0.00 N ATOM 175 CA GLU A 693 37.486 7.494 -5.169 1.00 0.00 C ATOM 176 C GLU A 693 38.129 7.744 -6.529 1.00 0.00 C ATOM 177 O GLU A 693 37.535 7.448 -7.567 1.00 0.00 O ATOM 178 CB GLU A 693 37.094 8.833 -4.534 1.00 0.00 C ATOM 179 CG GLU A 693 35.709 9.261 -5.040 1.00 0.00 C ATOM 180 CD GLU A 693 35.576 10.785 -4.989 1.00 0.00 C ATOM 181 OE1 GLU A 693 35.662 11.330 -3.899 1.00 0.00 O ATOM 182 OE2 GLU A 693 35.251 11.363 -6.013 1.00 0.00 O1- ATOM 0 H GLU A 693 38.643 7.276 -3.431 1.00 0.00 H new ATOM 0 HA GLU A 693 36.595 6.881 -5.308 1.00 0.00 H new ATOM 0 HB2 GLU A 693 37.083 8.742 -3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 693 37.834 9.594 -4.782 1.00 0.00 H new ATOM 0 HG2 GLU A 693 35.562 8.910 -6.061 1.00 0.00 H new ATOM 0 HG3 GLU A 693 34.932 8.800 -4.430 1.00 0.00 H new ATOM 189 N ASP A 694 39.419 8.067 -6.507 1.00 0.00 N ATOM 190 CA ASP A 694 40.140 8.384 -7.734 1.00 0.00 C ATOM 191 C ASP A 694 40.460 7.111 -8.508 1.00 0.00 C ATOM 192 O ASP A 694 40.052 6.963 -9.660 1.00 0.00 O ATOM 193 CB ASP A 694 41.437 9.124 -7.400 1.00 0.00 C ATOM 194 CG ASP A 694 41.118 10.511 -6.851 1.00 0.00 C ATOM 195 OD1 ASP A 694 40.689 10.591 -5.711 1.00 0.00 O1- ATOM 196 OD2 ASP A 694 41.201 11.459 -7.614 1.00 0.00 O ATOM 0 H ASP A 694 39.983 8.116 -5.658 1.00 0.00 H new ATOM 0 HA ASP A 694 39.509 9.022 -8.353 1.00 0.00 H new ATOM 0 HB2 ASP A 694 42.011 8.557 -6.667 1.00 0.00 H new ATOM 0 HB3 ASP A 694 42.057 9.211 -8.293 1.00 0.00 H new ATOM 201 N VAL A 695 40.977 6.112 -7.796 1.00 0.00 N ATOM 202 CA VAL A 695 41.395 4.867 -8.431 1.00 0.00 C ATOM 203 C VAL A 695 40.179 4.087 -8.925 1.00 0.00 C ATOM 204 O VAL A 695 40.155 3.622 -10.065 1.00 0.00 O ATOM 205 CB VAL A 695 42.185 4.016 -7.429 1.00 0.00 C ATOM 206 CG1 VAL A 695 42.493 2.644 -8.042 1.00 0.00 C ATOM 207 CG2 VAL A 695 43.498 4.725 -7.079 1.00 0.00 C ATOM 0 H VAL A 695 41.115 6.141 -6.786 1.00 0.00 H new ATOM 0 HA VAL A 695 42.029 5.104 -9.285 1.00 0.00 H new ATOM 0 HB VAL A 695 41.591 3.881 -6.525 1.00 0.00 H new ATOM 0 HG11 VAL A 695 43.054 2.043 -7.326 1.00 0.00 H new ATOM 0 HG12 VAL A 695 41.560 2.137 -8.288 1.00 0.00 H new ATOM 0 HG13 VAL A 695 43.084 2.775 -8.948 1.00 0.00 H new ATOM 0 HG21 VAL A 695 44.059 4.120 -6.367 1.00 0.00 H new ATOM 0 HG22 VAL A 695 44.090 4.863 -7.984 1.00 0.00 H new ATOM 0 HG23 VAL A 695 43.280 5.697 -6.637 1.00 0.00 H new ATOM 217 N GLY A 696 39.111 4.114 -8.132 1.00 0.00 N ATOM 218 CA GLY A 696 37.909 3.352 -8.445 1.00 0.00 C ATOM 219 C GLY A 696 37.352 2.685 -7.193 1.00 0.00 C ATOM 220 O GLY A 696 36.712 3.337 -6.368 1.00 0.00 O ATOM 0 H GLY A 696 39.055 4.655 -7.269 1.00 0.00 H new ATOM 0 HA2 GLY A 696 37.156 4.012 -8.877 1.00 0.00 H new ATOM 0 HA3 GLY A 696 38.138 2.595 -9.195 1.00 0.00 H new ATOM 224 N SER A 697 37.528 1.369 -7.106 1.00 0.00 N ATOM 225 CA SER A 697 37.123 0.616 -5.920 1.00 0.00 C ATOM 226 C SER A 697 37.529 -0.849 -6.062 1.00 0.00 C ATOM 227 O SER A 697 36.768 -1.657 -6.596 1.00 0.00 O ATOM 228 CB SER A 697 35.604 0.718 -5.723 1.00 0.00 C ATOM 229 OG SER A 697 35.180 -0.246 -4.767 1.00 0.00 O ATOM 0 H SER A 697 37.948 0.801 -7.842 1.00 0.00 H new ATOM 0 HA SER A 697 37.624 1.040 -5.050 1.00 0.00 H new ATOM 0 HB2 SER A 697 35.337 1.720 -5.387 1.00 0.00 H new ATOM 0 HB3 SER A 697 35.092 0.554 -6.671 1.00 0.00 H new ATOM 0 HG SER A 697 34.210 -0.178 -4.642 1.00 0.00 H new ATOM 235 N ASN A 698 38.812 -1.118 -5.827 1.00 0.00 N ATOM 236 CA ASN A 698 39.344 -2.472 -5.959 1.00 0.00 C ATOM 237 C ASN A 698 40.354 -2.763 -4.852 1.00 0.00 C ATOM 238 O ASN A 698 41.528 -2.401 -4.961 1.00 0.00 O ATOM 239 CB ASN A 698 40.018 -2.637 -7.326 1.00 0.00 C ATOM 240 CG ASN A 698 38.983 -2.492 -8.437 1.00 0.00 C ATOM 241 OD1 ASN A 698 38.945 -1.469 -9.122 1.00 0.00 O ATOM 242 ND2 ASN A 698 38.072 -3.413 -8.587 1.00 0.00 N ATOM 0 H ASN A 698 39.500 -0.419 -5.545 1.00 0.00 H new ATOM 0 HA ASN A 698 38.517 -3.177 -5.874 1.00 0.00 H new ATOM 0 HB2 ASN A 698 40.802 -1.889 -7.447 1.00 0.00 H new ATOM 0 HB3 ASN A 698 40.497 -3.614 -7.389 1.00 0.00 H new ATOM 0 HD21 ASN A 698 37.327 -3.287 -9.272 1.00 0.00 H new ATOM 0 HD22 ASN A 698 38.104 -4.260 -8.019 1.00 0.00 H new ATOM 249 N LYS A 699 39.856 -3.274 -3.729 1.00 0.00 N ATOM 250 CA LYS A 699 40.724 -3.655 -2.619 1.00 0.00 C ATOM 251 C LYS A 699 41.299 -5.052 -2.842 1.00 0.00 C ATOM 252 O LYS A 699 42.253 -5.454 -2.174 1.00 0.00 O ATOM 253 CB LYS A 699 39.929 -3.628 -1.309 1.00 0.00 C ATOM 254 CG LYS A 699 40.753 -2.936 -0.218 1.00 0.00 C ATOM 255 CD LYS A 699 40.050 -3.101 1.132 1.00 0.00 C ATOM 256 CE LYS A 699 40.811 -2.323 2.210 1.00 0.00 C ATOM 257 NZ LYS A 699 40.913 -3.155 3.443 1.00 0.00 N1+ ATOM 0 H LYS A 699 38.862 -3.433 -3.564 1.00 0.00 H new ATOM 0 HA LYS A 699 41.548 -2.944 -2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 699 38.986 -3.101 -1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 699 39.682 -4.644 -1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 699 41.753 -3.366 -0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 699 40.871 -1.878 -0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 699 39.024 -2.739 1.065 1.00 0.00 H new ATOM 0 HD3 LYS A 699 39.999 -4.156 1.400 1.00 0.00 H new ATOM 0 HE2 LYS A 699 41.807 -2.062 1.851 1.00 0.00 H new ATOM 0 HE3 LYS A 699 40.296 -1.388 2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 699 41.430 -2.628 4.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 699 39.959 -3.383 3.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 699 41.422 -4.036 3.226 1.00 0.00 H new ATOM 271 N GLY A 700 40.652 -5.821 -3.717 1.00 0.00 N ATOM 272 CA GLY A 700 41.153 -7.141 -4.090 1.00 0.00 C ATOM 273 C GLY A 700 42.474 -7.033 -4.845 1.00 0.00 C ATOM 274 O GLY A 700 43.424 -7.757 -4.549 1.00 0.00 O ATOM 0 H GLY A 700 39.783 -5.553 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 700 41.291 -7.748 -3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 700 40.416 -7.651 -4.711 1.00 0.00 H new ATOM 278 N ALA A 701 42.585 -5.997 -5.673 1.00 0.00 N ATOM 279 CA ALA A 701 43.704 -5.882 -6.603 1.00 0.00 C ATOM 280 C ALA A 701 45.004 -5.595 -5.853 1.00 0.00 C ATOM 281 O ALA A 701 46.094 -5.749 -6.406 1.00 0.00 O ATOM 282 CB ALA A 701 43.430 -4.756 -7.602 1.00 0.00 C ATOM 0 H ALA A 701 41.916 -5.228 -5.719 1.00 0.00 H new ATOM 0 HA ALA A 701 43.810 -6.828 -7.135 1.00 0.00 H new ATOM 0 HB1 ALA A 701 44.267 -4.673 -8.295 1.00 0.00 H new ATOM 0 HB2 ALA A 701 42.519 -4.977 -8.158 1.00 0.00 H new ATOM 0 HB3 ALA A 701 43.308 -3.815 -7.065 1.00 0.00 H new ATOM 288 N ILE A 702 44.881 -5.321 -4.556 1.00 0.00 N ATOM 289 CA ILE A 702 46.044 -5.036 -3.724 1.00 0.00 C ATOM 290 C ILE A 702 46.939 -6.271 -3.607 1.00 0.00 C ATOM 291 O ILE A 702 48.149 -6.151 -3.407 1.00 0.00 O ATOM 292 CB ILE A 702 45.585 -4.584 -2.330 1.00 0.00 C ATOM 293 CG1 ILE A 702 46.717 -3.811 -1.639 1.00 0.00 C ATOM 294 CG2 ILE A 702 45.205 -5.805 -1.484 1.00 0.00 C ATOM 295 CD1 ILE A 702 46.534 -2.310 -1.877 1.00 0.00 C ATOM 0 H ILE A 702 43.990 -5.291 -4.061 1.00 0.00 H new ATOM 0 HA ILE A 702 46.621 -4.237 -4.190 1.00 0.00 H new ATOM 0 HB ILE A 702 44.715 -3.936 -2.434 1.00 0.00 H new ATOM 0 HG12 ILE A 702 46.716 -4.023 -0.570 1.00 0.00 H new ATOM 0 HG13 ILE A 702 47.682 -4.136 -2.027 1.00 0.00 H new ATOM 0 HG21 ILE A 702 44.880 -5.477 -0.497 1.00 0.00 H new ATOM 0 HG22 ILE A 702 44.394 -6.347 -1.971 1.00 0.00 H new ATOM 0 HG23 ILE A 702 46.070 -6.461 -1.382 1.00 0.00 H new ATOM 0 HD11 ILE A 702 47.339 -1.763 -1.386 1.00 0.00 H new ATOM 0 HD12 ILE A 702 46.557 -2.106 -2.947 1.00 0.00 H new ATOM 0 HD13 ILE A 702 45.576 -1.991 -1.468 1.00 0.00 H new ATOM 307 N ILE A 703 46.356 -7.443 -3.855 1.00 0.00 N ATOM 308 CA ILE A 703 47.098 -8.697 -3.750 1.00 0.00 C ATOM 309 C ILE A 703 48.201 -8.756 -4.805 1.00 0.00 C ATOM 310 O ILE A 703 49.260 -9.340 -4.572 1.00 0.00 O ATOM 311 CB ILE A 703 46.149 -9.892 -3.926 1.00 0.00 C ATOM 312 CG1 ILE A 703 45.485 -9.834 -5.311 1.00 0.00 C ATOM 313 CG2 ILE A 703 45.068 -9.857 -2.841 1.00 0.00 C ATOM 314 CD1 ILE A 703 46.181 -10.815 -6.259 1.00 0.00 C ATOM 0 H ILE A 703 45.379 -7.550 -4.128 1.00 0.00 H new ATOM 0 HA ILE A 703 47.553 -8.744 -2.761 1.00 0.00 H new ATOM 0 HB ILE A 703 46.722 -10.816 -3.840 1.00 0.00 H new ATOM 0 HG12 ILE A 703 44.427 -10.082 -5.228 1.00 0.00 H new ATOM 0 HG13 ILE A 703 45.545 -8.822 -5.711 1.00 0.00 H new ATOM 0 HG21 ILE A 703 44.397 -10.706 -2.969 1.00 0.00 H new ATOM 0 HG22 ILE A 703 45.537 -9.910 -1.858 1.00 0.00 H new ATOM 0 HG23 ILE A 703 44.500 -8.930 -2.923 1.00 0.00 H new ATOM 0 HD11 ILE A 703 45.708 -10.771 -7.240 1.00 0.00 H new ATOM 0 HD12 ILE A 703 47.233 -10.547 -6.352 1.00 0.00 H new ATOM 0 HD13 ILE A 703 46.098 -11.826 -5.861 1.00 0.00 H new ATOM 326 N GLY A 704 48.009 -8.013 -5.893 1.00 0.00 N ATOM 327 CA GLY A 704 49.001 -7.958 -6.959 1.00 0.00 C ATOM 328 C GLY A 704 50.100 -6.952 -6.628 1.00 0.00 C ATOM 329 O GLY A 704 51.284 -7.241 -6.802 1.00 0.00 O ATOM 0 H GLY A 704 47.179 -7.444 -6.057 1.00 0.00 H new ATOM 0 HA2 GLY A 704 49.438 -8.946 -7.106 1.00 0.00 H new ATOM 0 HA3 GLY A 704 48.519 -7.681 -7.896 1.00 0.00 H new ATOM 333 N LEU A 705 49.711 -5.863 -5.966 1.00 0.00 N ATOM 334 CA LEU A 705 50.670 -4.841 -5.554 1.00 0.00 C ATOM 335 C LEU A 705 51.576 -5.367 -4.443 1.00 0.00 C ATOM 336 O LEU A 705 52.747 -4.993 -4.366 1.00 0.00 O ATOM 337 CB LEU A 705 49.927 -3.595 -5.062 1.00 0.00 C ATOM 338 CG LEU A 705 49.115 -2.989 -6.212 1.00 0.00 C ATOM 339 CD1 LEU A 705 48.169 -1.919 -5.660 1.00 0.00 C ATOM 340 CD2 LEU A 705 50.065 -2.357 -7.233 1.00 0.00 C ATOM 0 H LEU A 705 48.745 -5.667 -5.705 1.00 0.00 H new ATOM 0 HA LEU A 705 51.286 -4.582 -6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 705 49.266 -3.857 -4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 705 50.639 -2.862 -4.681 1.00 0.00 H new ATOM 0 HG LEU A 705 48.533 -3.772 -6.698 1.00 0.00 H new ATOM 0 HD11 LEU A 705 47.591 -1.488 -6.477 1.00 0.00 H new ATOM 0 HD12 LEU A 705 47.491 -2.371 -4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 705 48.750 -1.136 -5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 705 49.487 -1.926 -8.050 1.00 0.00 H new ATOM 0 HD22 LEU A 705 50.649 -1.574 -6.750 1.00 0.00 H new ATOM 0 HD23 LEU A 705 50.736 -3.120 -7.626 1.00 0.00 H new ATOM 352 N MET A 706 51.086 -6.365 -3.707 1.00 0.00 N ATOM 353 CA MET A 706 51.856 -6.942 -2.606 1.00 0.00 C ATOM 354 C MET A 706 53.079 -7.684 -3.134 1.00 0.00 C ATOM 355 O MET A 706 54.122 -7.720 -2.479 1.00 0.00 O ATOM 356 CB MET A 706 50.980 -7.909 -1.804 1.00 0.00 C ATOM 357 CG MET A 706 51.746 -8.388 -0.565 1.00 0.00 C ATOM 358 SD MET A 706 50.605 -8.534 0.835 1.00 0.00 S ATOM 359 CE MET A 706 49.738 -10.020 0.272 1.00 0.00 C ATOM 0 H MET A 706 50.169 -6.787 -3.851 1.00 0.00 H new ATOM 0 HA MET A 706 52.189 -6.130 -1.960 1.00 0.00 H new ATOM 0 HB2 MET A 706 50.056 -7.415 -1.504 1.00 0.00 H new ATOM 0 HB3 MET A 706 50.700 -8.761 -2.423 1.00 0.00 H new ATOM 0 HG2 MET A 706 52.217 -9.350 -0.765 1.00 0.00 H new ATOM 0 HG3 MET A 706 52.545 -7.686 -0.325 1.00 0.00 H new ATOM 0 HE1 MET A 706 48.684 -9.789 0.116 1.00 0.00 H new ATOM 0 HE2 MET A 706 50.176 -10.364 -0.665 1.00 0.00 H new ATOM 0 HE3 MET A 706 49.831 -10.803 1.025 1.00 0.00 H new ATOM 369 N VAL A 707 52.990 -8.148 -4.377 1.00 0.00 N ATOM 370 CA VAL A 707 54.116 -8.818 -5.018 1.00 0.00 C ATOM 371 C VAL A 707 55.293 -7.856 -5.168 1.00 0.00 C ATOM 372 O VAL A 707 56.419 -8.182 -4.791 1.00 0.00 O ATOM 373 CB VAL A 707 53.698 -9.341 -6.397 1.00 0.00 C ATOM 374 CG1 VAL A 707 54.892 -10.026 -7.069 1.00 0.00 C ATOM 375 CG2 VAL A 707 52.553 -10.348 -6.241 1.00 0.00 C ATOM 0 H VAL A 707 52.155 -8.073 -4.957 1.00 0.00 H new ATOM 0 HA VAL A 707 54.423 -9.656 -4.392 1.00 0.00 H new ATOM 0 HB VAL A 707 53.364 -8.506 -7.013 1.00 0.00 H new ATOM 0 HG11 VAL A 707 54.594 -10.398 -8.049 1.00 0.00 H new ATOM 0 HG12 VAL A 707 55.705 -9.309 -7.184 1.00 0.00 H new ATOM 0 HG13 VAL A 707 55.228 -10.859 -6.452 1.00 0.00 H new ATOM 0 HG21 VAL A 707 52.258 -10.718 -7.223 1.00 0.00 H new ATOM 0 HG22 VAL A 707 52.884 -11.183 -5.623 1.00 0.00 H new ATOM 0 HG23 VAL A 707 51.702 -9.860 -5.766 1.00 0.00 H new ATOM 385 N GLY A 708 54.986 -6.617 -5.549 1.00 0.00 N ATOM 386 CA GLY A 708 56.017 -5.595 -5.707 1.00 0.00 C ATOM 387 C GLY A 708 56.289 -4.879 -4.386 1.00 0.00 C ATOM 388 O GLY A 708 57.193 -4.048 -4.299 1.00 0.00 O ATOM 0 H GLY A 708 54.038 -6.299 -5.753 1.00 0.00 H new ATOM 0 HA2 GLY A 708 56.936 -6.054 -6.071 1.00 0.00 H new ATOM 0 HA3 GLY A 708 55.703 -4.871 -6.459 1.00 0.00 H new ATOM 392 N GLY A 709 55.560 -5.271 -3.343 1.00 0.00 N ATOM 393 CA GLY A 709 55.641 -4.580 -2.058 1.00 0.00 C ATOM 394 C GLY A 709 56.852 -5.051 -1.256 1.00 0.00 C ATOM 395 O GLY A 709 56.998 -4.710 -0.083 1.00 0.00 O ATOM 0 H GLY A 709 54.911 -6.058 -3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 709 55.706 -3.505 -2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 709 54.730 -4.760 -1.487 1.00 0.00 H new ATOM 399 N VAL A 710 57.717 -5.830 -1.900 1.00 0.00 N ATOM 400 CA VAL A 710 58.890 -6.384 -1.228 1.00 0.00 C ATOM 401 C VAL A 710 59.847 -5.273 -0.804 1.00 0.00 C ATOM 402 O VAL A 710 60.408 -5.308 0.292 1.00 0.00 O ATOM 403 CB VAL A 710 59.622 -7.362 -2.160 1.00 0.00 C ATOM 404 CG1 VAL A 710 59.010 -8.759 -2.015 1.00 0.00 C ATOM 405 CG2 VAL A 710 59.491 -6.897 -3.616 1.00 0.00 C ATOM 0 H VAL A 710 57.629 -6.091 -2.882 1.00 0.00 H new ATOM 0 HA VAL A 710 58.551 -6.915 -0.338 1.00 0.00 H new ATOM 0 HB VAL A 710 60.677 -7.392 -1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 710 59.528 -9.454 -2.676 1.00 0.00 H new ATOM 0 HG12 VAL A 710 59.111 -9.095 -0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 710 57.954 -8.723 -2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 710 60.013 -7.596 -4.270 1.00 0.00 H new ATOM 0 HG22 VAL A 710 58.437 -6.859 -3.892 1.00 0.00 H new ATOM 0 HG23 VAL A 710 59.930 -5.905 -3.722 1.00 0.00 H new ATOM 415 N VAL A 711 60.083 -4.327 -1.710 1.00 0.00 N ATOM 416 CA VAL A 711 61.034 -3.252 -1.452 1.00 0.00 C ATOM 417 C VAL A 711 60.467 -2.273 -0.429 1.00 0.00 C ATOM 418 O VAL A 711 61.145 -1.915 0.534 1.00 0.00 O ATOM 419 CB VAL A 711 61.348 -2.513 -2.758 1.00 0.00 C ATOM 420 CG1 VAL A 711 62.300 -1.344 -2.476 1.00 0.00 C ATOM 421 CG2 VAL A 711 62.008 -3.481 -3.749 1.00 0.00 C ATOM 0 H VAL A 711 59.631 -4.284 -2.623 1.00 0.00 H new ATOM 0 HA VAL A 711 61.951 -3.685 -1.051 1.00 0.00 H new ATOM 0 HB VAL A 711 60.422 -2.129 -3.185 1.00 0.00 H new ATOM 0 HG11 VAL A 711 62.520 -0.822 -3.407 1.00 0.00 H new ATOM 0 HG12 VAL A 711 61.831 -0.654 -1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 711 63.226 -1.725 -2.045 1.00 0.00 H new ATOM 0 HG21 VAL A 711 62.231 -2.955 -4.677 1.00 0.00 H new ATOM 0 HG22 VAL A 711 62.932 -3.867 -3.320 1.00 0.00 H new ATOM 0 HG23 VAL A 711 61.330 -4.309 -3.955 1.00 0.00 H new ATOM 431 N ILE A 712 59.161 -2.040 -0.516 1.00 0.00 N ATOM 432 CA ILE A 712 58.490 -1.132 0.408 1.00 0.00 C ATOM 433 C ILE A 712 58.295 -1.799 1.767 1.00 0.00 C ATOM 434 O ILE A 712 58.310 -1.132 2.803 1.00 0.00 O ATOM 435 CB ILE A 712 57.128 -0.718 -0.165 1.00 0.00 C ATOM 436 CG1 ILE A 712 57.332 -0.024 -1.518 1.00 0.00 C ATOM 437 CG2 ILE A 712 56.435 0.245 0.805 1.00 0.00 C ATOM 438 CD1 ILE A 712 56.009 0.004 -2.291 1.00 0.00 C ATOM 0 H ILE A 712 58.549 -2.465 -1.213 1.00 0.00 H new ATOM 0 HA ILE A 712 59.113 -0.247 0.538 1.00 0.00 H new ATOM 0 HB ILE A 712 56.507 -1.604 -0.301 1.00 0.00 H new ATOM 0 HG12 ILE A 712 57.696 0.992 -1.365 1.00 0.00 H new ATOM 0 HG13 ILE A 712 58.091 -0.551 -2.097 1.00 0.00 H new ATOM 0 HG21 ILE A 712 55.468 0.539 0.397 1.00 0.00 H new ATOM 0 HG22 ILE A 712 56.289 -0.249 1.766 1.00 0.00 H new ATOM 0 HG23 ILE A 712 57.055 1.131 0.943 1.00 0.00 H new ATOM 0 HD11 ILE A 712 56.159 0.498 -3.251 1.00 0.00 H new ATOM 0 HD12 ILE A 712 55.663 -1.016 -2.458 1.00 0.00 H new ATOM 0 HD13 ILE A 712 55.262 0.550 -1.715 1.00 0.00 H new ATOM 450 N ALA A 713 58.191 -3.128 1.761 1.00 0.00 N ATOM 451 CA ALA A 713 58.090 -3.886 3.005 1.00 0.00 C ATOM 452 C ALA A 713 59.333 -3.675 3.863 1.00 0.00 C ATOM 453 O ALA A 713 59.250 -3.063 4.927 1.00 0.00 O ATOM 454 CB ALA A 713 57.926 -5.377 2.697 1.00 0.00 C ATOM 0 H ALA A 713 58.175 -3.697 0.915 1.00 0.00 H new ATOM 0 HA ALA A 713 57.218 -3.531 3.555 1.00 0.00 H new ATOM 0 HB1 ALA A 713 57.851 -5.935 3.630 1.00 0.00 H new ATOM 0 HB2 ALA A 713 57.021 -5.530 2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 713 58.789 -5.729 2.132 1.00 0.00 H new ATOM 460 N THR A 714 60.496 -3.931 3.270 1.00 0.00 N ATOM 461 CA THR A 714 61.756 -3.870 4.008 1.00 0.00 C ATOM 462 C THR A 714 62.005 -2.458 4.531 1.00 0.00 C ATOM 463 O THR A 714 62.479 -2.283 5.652 1.00 0.00 O ATOM 464 CB THR A 714 62.915 -4.291 3.099 1.00 0.00 C ATOM 465 OG1 THR A 714 62.857 -3.556 1.886 1.00 0.00 O ATOM 466 CG2 THR A 714 62.812 -5.789 2.795 1.00 0.00 C ATOM 0 H THR A 714 60.593 -4.181 2.286 1.00 0.00 H new ATOM 0 HA THR A 714 61.691 -4.553 4.855 1.00 0.00 H new ATOM 0 HB THR A 714 63.861 -4.088 3.602 1.00 0.00 H new ATOM 0 HG1 THR A 714 62.063 -2.982 1.889 1.00 0.00 H new ATOM 0 HG21 THR A 714 63.637 -6.087 2.148 1.00 0.00 H new ATOM 0 HG22 THR A 714 62.859 -6.353 3.726 1.00 0.00 H new ATOM 0 HG23 THR A 714 61.866 -5.994 2.294 1.00 0.00 H new ATOM 474 N VAL A 715 61.483 -1.473 3.807 1.00 0.00 N ATOM 475 CA VAL A 715 61.596 -0.079 4.225 1.00 0.00 C ATOM 476 C VAL A 715 60.730 0.182 5.453 1.00 0.00 C ATOM 477 O VAL A 715 61.234 0.596 6.499 1.00 0.00 O ATOM 478 CB VAL A 715 61.158 0.839 3.077 1.00 0.00 C ATOM 479 CG1 VAL A 715 61.238 2.302 3.524 1.00 0.00 C ATOM 480 CG2 VAL A 715 62.077 0.623 1.869 1.00 0.00 C ATOM 0 H VAL A 715 60.979 -1.613 2.931 1.00 0.00 H new ATOM 0 HA VAL A 715 62.635 0.128 4.481 1.00 0.00 H new ATOM 0 HB VAL A 715 60.131 0.603 2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 715 60.926 2.950 2.705 1.00 0.00 H new ATOM 0 HG12 VAL A 715 60.582 2.457 4.380 1.00 0.00 H new ATOM 0 HG13 VAL A 715 62.264 2.541 3.805 1.00 0.00 H new ATOM 0 HG21 VAL A 715 61.765 1.276 1.053 1.00 0.00 H new ATOM 0 HG22 VAL A 715 63.105 0.856 2.148 1.00 0.00 H new ATOM 0 HG23 VAL A 715 62.015 -0.416 1.546 1.00 0.00 H new ATOM 490 N ILE A 716 59.480 -0.266 5.383 1.00 0.00 N ATOM 491 CA ILE A 716 58.536 -0.065 6.477 1.00 0.00 C ATOM 492 C ILE A 716 58.888 -0.967 7.659 1.00 0.00 C ATOM 493 O ILE A 716 58.760 -0.563 8.816 1.00 0.00 O ATOM 494 CB ILE A 716 57.111 -0.369 5.990 1.00 0.00 C ATOM 495 CG1 ILE A 716 56.620 0.786 5.107 1.00 0.00 C ATOM 496 CG2 ILE A 716 56.174 -0.531 7.193 1.00 0.00 C ATOM 497 CD1 ILE A 716 55.322 0.382 4.403 1.00 0.00 C ATOM 0 H ILE A 716 59.098 -0.769 4.582 1.00 0.00 H new ATOM 0 HA ILE A 716 58.592 0.973 6.806 1.00 0.00 H new ATOM 0 HB ILE A 716 57.115 -1.294 5.414 1.00 0.00 H new ATOM 0 HG12 ILE A 716 56.454 1.676 5.715 1.00 0.00 H new ATOM 0 HG13 ILE A 716 57.381 1.041 4.369 1.00 0.00 H new ATOM 0 HG21 ILE A 716 55.165 -0.746 6.842 1.00 0.00 H new ATOM 0 HG22 ILE A 716 56.524 -1.352 7.818 1.00 0.00 H new ATOM 0 HG23 ILE A 716 56.167 0.391 7.775 1.00 0.00 H new ATOM 0 HD11 ILE A 716 54.976 1.205 3.777 1.00 0.00 H new ATOM 0 HD12 ILE A 716 55.503 -0.495 3.782 1.00 0.00 H new ATOM 0 HD13 ILE A 716 54.561 0.149 5.148 1.00 0.00 H new ATOM 509 N VAL A 717 59.469 -2.125 7.359 1.00 0.00 N ATOM 510 CA VAL A 717 59.807 -3.093 8.398 1.00 0.00 C ATOM 511 C VAL A 717 61.062 -2.651 9.145 1.00 0.00 C ATOM 512 O VAL A 717 61.080 -2.629 10.375 1.00 0.00 O ATOM 513 CB VAL A 717 60.036 -4.476 7.772 1.00 0.00 C ATOM 514 CG1 VAL A 717 60.544 -5.448 8.843 1.00 0.00 C ATOM 515 CG2 VAL A 717 58.719 -5.002 7.189 1.00 0.00 C ATOM 0 H VAL A 717 59.714 -2.415 6.412 1.00 0.00 H new ATOM 0 HA VAL A 717 58.978 -3.151 9.104 1.00 0.00 H new ATOM 0 HB VAL A 717 60.777 -4.392 6.977 1.00 0.00 H new ATOM 0 HG11 VAL A 717 60.706 -6.429 8.397 1.00 0.00 H new ATOM 0 HG12 VAL A 717 61.483 -5.077 9.255 1.00 0.00 H new ATOM 0 HG13 VAL A 717 59.805 -5.530 9.640 1.00 0.00 H new ATOM 0 HG21 VAL A 717 58.884 -5.984 6.745 1.00 0.00 H new ATOM 0 HG22 VAL A 717 57.976 -5.083 7.983 1.00 0.00 H new ATOM 0 HG23 VAL A 717 58.359 -4.314 6.424 1.00 0.00 H new ATOM 525 N ILE A 718 62.023 -2.113 8.398 1.00 0.00 N ATOM 526 CA ILE A 718 63.240 -1.578 9.002 1.00 0.00 C ATOM 527 C ILE A 718 62.902 -0.423 9.942 1.00 0.00 C ATOM 528 O ILE A 718 63.354 -0.396 11.088 1.00 0.00 O ATOM 529 CB ILE A 718 64.196 -1.094 7.901 1.00 0.00 C ATOM 530 CG1 ILE A 718 64.907 -2.300 7.267 1.00 0.00 C ATOM 531 CG2 ILE A 718 65.235 -0.133 8.495 1.00 0.00 C ATOM 532 CD1 ILE A 718 66.003 -2.823 8.203 1.00 0.00 C ATOM 0 H ILE A 718 61.984 -2.036 7.382 1.00 0.00 H new ATOM 0 HA ILE A 718 63.724 -2.367 9.578 1.00 0.00 H new ATOM 0 HB ILE A 718 63.623 -0.570 7.136 1.00 0.00 H new ATOM 0 HG12 ILE A 718 64.185 -3.091 7.063 1.00 0.00 H new ATOM 0 HG13 ILE A 718 65.343 -2.012 6.310 1.00 0.00 H new ATOM 0 HG21 ILE A 718 65.909 0.206 7.708 1.00 0.00 H new ATOM 0 HG22 ILE A 718 64.727 0.726 8.933 1.00 0.00 H new ATOM 0 HG23 ILE A 718 65.808 -0.648 9.267 1.00 0.00 H new ATOM 0 HD11 ILE A 718 66.498 -3.677 7.742 1.00 0.00 H new ATOM 0 HD12 ILE A 718 66.733 -2.034 8.385 1.00 0.00 H new ATOM 0 HD13 ILE A 718 65.557 -3.130 9.149 1.00 0.00 H new ATOM 544 N THR A 719 61.988 0.438 9.504 1.00 0.00 N ATOM 545 CA THR A 719 61.621 1.615 10.286 1.00 0.00 C ATOM 546 C THR A 719 60.788 1.214 11.500 1.00 0.00 C ATOM 547 O THR A 719 60.936 1.791 12.578 1.00 0.00 O ATOM 548 CB THR A 719 60.820 2.591 9.418 1.00 0.00 C ATOM 549 OG1 THR A 719 59.766 1.895 8.769 1.00 0.00 O ATOM 550 CG2 THR A 719 61.740 3.217 8.365 1.00 0.00 C ATOM 0 H THR A 719 61.491 0.344 8.618 1.00 0.00 H new ATOM 0 HA THR A 719 62.536 2.098 10.629 1.00 0.00 H new ATOM 0 HB THR A 719 60.404 3.376 10.049 1.00 0.00 H new ATOM 0 HG1 THR A 719 59.740 0.969 9.089 1.00 0.00 H new ATOM 0 HG21 THR A 719 61.168 3.911 7.749 1.00 0.00 H new ATOM 0 HG22 THR A 719 62.549 3.754 8.861 1.00 0.00 H new ATOM 0 HG23 THR A 719 62.159 2.432 7.735 1.00 0.00 H new ATOM 558 N LEU A 720 60.046 0.118 11.360 1.00 0.00 N ATOM 559 CA LEU A 720 59.254 -0.408 12.467 1.00 0.00 C ATOM 560 C LEU A 720 60.162 -0.935 13.574 1.00 0.00 C ATOM 561 O LEU A 720 59.892 -0.731 14.758 1.00 0.00 O ATOM 562 CB LEU A 720 58.344 -1.535 11.964 1.00 0.00 C ATOM 563 CG LEU A 720 57.403 -1.987 13.090 1.00 0.00 C ATOM 564 CD1 LEU A 720 56.425 -0.857 13.431 1.00 0.00 C ATOM 565 CD2 LEU A 720 56.620 -3.226 12.639 1.00 0.00 C ATOM 0 H LEU A 720 59.977 -0.420 10.496 1.00 0.00 H new ATOM 0 HA LEU A 720 58.644 0.399 12.872 1.00 0.00 H new ATOM 0 HB2 LEU A 720 57.763 -1.191 11.108 1.00 0.00 H new ATOM 0 HB3 LEU A 720 58.947 -2.376 11.622 1.00 0.00 H new ATOM 0 HG LEU A 720 57.991 -2.233 13.974 1.00 0.00 H new ATOM 0 HD11 LEU A 720 55.759 -1.181 14.230 1.00 0.00 H new ATOM 0 HD12 LEU A 720 56.983 0.021 13.757 1.00 0.00 H new ATOM 0 HD13 LEU A 720 55.837 -0.606 12.548 1.00 0.00 H new ATOM 0 HD21 LEU A 720 55.953 -3.546 13.439 1.00 0.00 H new ATOM 0 HD22 LEU A 720 56.034 -2.983 11.753 1.00 0.00 H new ATOM 0 HD23 LEU A 720 57.316 -4.031 12.404 1.00 0.00 H new ATOM 577 N VAL A 721 61.299 -1.503 13.177 1.00 0.00 N ATOM 578 CA VAL A 721 62.269 -2.013 14.142 1.00 0.00 C ATOM 579 C VAL A 721 62.848 -0.869 14.974 1.00 0.00 C ATOM 580 O VAL A 721 63.034 -1.008 16.184 1.00 0.00 O ATOM 581 CB VAL A 721 63.403 -2.744 13.413 1.00 0.00 C ATOM 582 CG1 VAL A 721 64.414 -3.272 14.435 1.00 0.00 C ATOM 583 CG2 VAL A 721 62.830 -3.919 12.610 1.00 0.00 C ATOM 0 H VAL A 721 61.570 -1.621 12.201 1.00 0.00 H new ATOM 0 HA VAL A 721 61.759 -2.710 14.807 1.00 0.00 H new ATOM 0 HB VAL A 721 63.899 -2.050 12.735 1.00 0.00 H new ATOM 0 HG11 VAL A 721 65.219 -3.791 13.915 1.00 0.00 H new ATOM 0 HG12 VAL A 721 64.827 -2.438 15.003 1.00 0.00 H new ATOM 0 HG13 VAL A 721 63.916 -3.963 15.115 1.00 0.00 H new ATOM 0 HG21 VAL A 721 63.639 -4.436 12.094 1.00 0.00 H new ATOM 0 HG22 VAL A 721 62.330 -4.612 13.286 1.00 0.00 H new ATOM 0 HG23 VAL A 721 62.113 -3.545 11.879 1.00 0.00 H new ATOM 593 N MET A 722 62.938 0.307 14.358 1.00 0.00 N ATOM 594 CA MET A 722 63.484 1.478 15.035 1.00 0.00 C ATOM 595 C MET A 722 62.501 2.003 16.077 1.00 0.00 C ATOM 596 O MET A 722 62.904 2.445 17.154 1.00 0.00 O ATOM 597 CB MET A 722 63.779 2.576 14.008 1.00 0.00 C ATOM 598 CG MET A 722 64.794 3.564 14.589 1.00 0.00 C ATOM 599 SD MET A 722 65.105 4.885 13.392 1.00 0.00 S ATOM 600 CE MET A 722 66.288 5.820 14.394 1.00 0.00 C ATOM 0 H MET A 722 62.641 0.473 13.396 1.00 0.00 H new ATOM 0 HA MET A 722 64.406 1.190 15.539 1.00 0.00 H new ATOM 0 HB2 MET A 722 64.170 2.135 13.091 1.00 0.00 H new ATOM 0 HB3 MET A 722 62.859 3.097 13.744 1.00 0.00 H new ATOM 0 HG2 MET A 722 64.415 3.985 15.521 1.00 0.00 H new ATOM 0 HG3 MET A 722 65.724 3.048 14.827 1.00 0.00 H new ATOM 0 HE1 MET A 722 66.620 6.698 13.840 1.00 0.00 H new ATOM 0 HE2 MET A 722 65.810 6.136 15.321 1.00 0.00 H new ATOM 0 HE3 MET A 722 67.147 5.190 14.625 1.00 0.00 H new ATOM 610 N LEU A 723 61.211 1.825 15.803 1.00 0.00 N ATOM 611 CA LEU A 723 60.169 2.243 16.737 1.00 0.00 C ATOM 612 C LEU A 723 60.178 1.366 17.985 1.00 0.00 C ATOM 613 O LEU A 723 59.663 1.765 19.030 1.00 0.00 O ATOM 614 CB LEU A 723 58.796 2.152 16.068 1.00 0.00 C ATOM 615 CG LEU A 723 58.723 3.126 14.887 1.00 0.00 C ATOM 616 CD1 LEU A 723 57.419 2.891 14.122 1.00 0.00 C ATOM 617 CD2 LEU A 723 58.763 4.568 15.397 1.00 0.00 C ATOM 0 H LEU A 723 60.863 1.396 14.945 1.00 0.00 H new ATOM 0 HA LEU A 723 60.368 3.275 17.027 1.00 0.00 H new ATOM 0 HB2 LEU A 723 58.618 1.134 15.722 1.00 0.00 H new ATOM 0 HB3 LEU A 723 58.014 2.385 16.791 1.00 0.00 H new ATOM 0 HG LEU A 723 59.574 2.958 14.227 1.00 0.00 H new ATOM 0 HD11 LEU A 723 57.361 3.581 13.280 1.00 0.00 H new ATOM 0 HD12 LEU A 723 57.393 1.866 13.753 1.00 0.00 H new ATOM 0 HD13 LEU A 723 56.572 3.058 14.787 1.00 0.00 H new ATOM 0 HD21 LEU A 723 58.711 5.254 14.552 1.00 0.00 H new ATOM 0 HD22 LEU A 723 57.916 4.743 16.060 1.00 0.00 H new ATOM 0 HD23 LEU A 723 59.691 4.735 15.943 1.00 0.00 H new ATOM 629 N LYS A 724 60.845 0.216 17.893 1.00 0.00 N ATOM 630 CA LYS A 724 60.933 -0.712 19.022 1.00 0.00 C ATOM 631 C LYS A 724 59.562 -1.304 19.344 1.00 0.00 C ATOM 632 O LYS A 724 58.552 -0.598 19.330 1.00 0.00 O ATOM 633 CB LYS A 724 61.491 0.006 20.260 1.00 0.00 C ATOM 634 CG LYS A 724 62.232 -0.998 21.149 1.00 0.00 C ATOM 635 CD LYS A 724 62.278 -0.469 22.587 1.00 0.00 C ATOM 636 CE LYS A 724 63.372 -1.200 23.370 1.00 0.00 C ATOM 637 NZ LYS A 724 64.702 -0.621 23.027 1.00 0.00 N1+ ATOM 0 H LYS A 724 61.331 -0.095 17.052 1.00 0.00 H new ATOM 0 HA LYS A 724 61.607 -1.522 18.743 1.00 0.00 H new ATOM 0 HB2 LYS A 724 62.167 0.805 19.955 1.00 0.00 H new ATOM 0 HB3 LYS A 724 60.679 0.472 20.819 1.00 0.00 H new ATOM 0 HG2 LYS A 724 61.729 -1.965 21.122 1.00 0.00 H new ATOM 0 HG3 LYS A 724 63.244 -1.154 20.775 1.00 0.00 H new ATOM 0 HD2 LYS A 724 62.474 0.603 22.584 1.00 0.00 H new ATOM 0 HD3 LYS A 724 61.312 -0.615 23.070 1.00 0.00 H new ATOM 0 HE2 LYS A 724 63.190 -1.109 24.441 1.00 0.00 H new ATOM 0 HE3 LYS A 724 63.355 -2.264 23.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 724 65.416 -0.970 23.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 724 64.966 -0.905 22.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 724 64.653 0.416 23.082 1.00 0.00 H new ATOM 651 N LYS A 725 59.518 -2.624 19.504 1.00 0.00 N ATOM 652 CA LYS A 725 58.261 -3.313 19.784 1.00 0.00 C ATOM 653 C LYS A 725 58.483 -4.467 20.758 1.00 0.00 C ATOM 654 O LYS A 725 59.609 -4.933 20.935 1.00 0.00 O ATOM 655 CB LYS A 725 57.654 -3.846 18.480 1.00 0.00 C ATOM 656 CG LYS A 725 58.710 -4.634 17.699 1.00 0.00 C ATOM 657 CD LYS A 725 58.030 -5.434 16.584 1.00 0.00 C ATOM 658 CE LYS A 725 59.090 -5.987 15.629 1.00 0.00 C ATOM 659 NZ LYS A 725 59.412 -4.961 14.598 1.00 0.00 N1+ ATOM 0 H LYS A 725 60.333 -3.235 19.445 1.00 0.00 H new ATOM 0 HA LYS A 725 57.573 -2.601 20.239 1.00 0.00 H new ATOM 0 HB2 LYS A 725 56.800 -4.486 18.701 1.00 0.00 H new ATOM 0 HB3 LYS A 725 57.284 -3.018 17.875 1.00 0.00 H new ATOM 0 HG2 LYS A 725 59.447 -3.953 17.274 1.00 0.00 H new ATOM 0 HG3 LYS A 725 59.246 -5.307 18.369 1.00 0.00 H new ATOM 0 HD2 LYS A 725 57.449 -6.251 17.011 1.00 0.00 H new ATOM 0 HD3 LYS A 725 57.332 -4.798 16.040 1.00 0.00 H new ATOM 0 HE2 LYS A 725 59.989 -6.256 16.183 1.00 0.00 H new ATOM 0 HE3 LYS A 725 58.726 -6.896 15.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 725 60.132 -5.336 13.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 725 58.552 -4.725 14.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 725 59.777 -4.105 15.062 1.00 0.00 H new ATOM 673 N LYS A 726 57.389 -4.984 21.315 1.00 0.00 N ATOM 674 CA LYS A 726 57.475 -6.093 22.262 1.00 0.00 C ATOM 675 C LYS A 726 57.526 -7.427 21.518 1.00 0.00 C ATOM 676 O LYS A 726 58.601 -7.998 21.336 1.00 0.00 O ATOM 677 CB LYS A 726 56.265 -6.074 23.206 1.00 0.00 C ATOM 678 CG LYS A 726 56.688 -5.565 24.591 1.00 0.00 C ATOM 679 CD LYS A 726 57.241 -4.138 24.479 1.00 0.00 C ATOM 680 CE LYS A 726 56.794 -3.313 25.692 1.00 0.00 C ATOM 681 NZ LYS A 726 57.212 -4.001 26.946 1.00 0.00 N1+ ATOM 0 H LYS A 726 56.441 -4.656 21.129 1.00 0.00 H new ATOM 0 HA LYS A 726 58.389 -5.979 22.846 1.00 0.00 H new ATOM 0 HB2 LYS A 726 55.484 -5.433 22.797 1.00 0.00 H new ATOM 0 HB3 LYS A 726 55.844 -7.076 23.291 1.00 0.00 H new ATOM 0 HG2 LYS A 726 55.835 -5.581 25.270 1.00 0.00 H new ATOM 0 HG3 LYS A 726 57.445 -6.225 25.015 1.00 0.00 H new ATOM 0 HD2 LYS A 726 58.329 -4.163 24.425 1.00 0.00 H new ATOM 0 HD3 LYS A 726 56.887 -3.672 23.560 1.00 0.00 H new ATOM 0 HE2 LYS A 726 57.233 -2.316 25.648 1.00 0.00 H new ATOM 0 HE3 LYS A 726 55.712 -3.185 25.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 726 57.191 -3.325 27.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 726 56.560 -4.787 27.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 726 58.177 -4.372 26.833 1.00 0.00 H new ATOM 695 N GLN A 727 56.393 -7.815 20.934 1.00 0.00 N ATOM 696 CA GLN A 727 56.272 -9.126 20.301 1.00 0.00 C ATOM 697 C GLN A 727 55.451 -9.026 19.018 1.00 0.00 C ATOM 698 O GLN A 727 55.953 -9.297 17.926 1.00 0.00 O ATOM 699 CB GLN A 727 55.597 -10.113 21.261 1.00 0.00 C ATOM 700 CG GLN A 727 56.623 -10.637 22.272 1.00 0.00 C ATOM 701 CD GLN A 727 55.912 -11.210 23.495 1.00 0.00 C ATOM 702 OE1 GLN A 727 56.415 -11.102 24.613 1.00 0.00 O ATOM 703 NE2 GLN A 727 54.769 -11.825 23.348 1.00 0.00 N ATOM 0 H GLN A 727 55.550 -7.243 20.886 1.00 0.00 H new ATOM 0 HA GLN A 727 57.272 -9.483 20.056 1.00 0.00 H new ATOM 0 HB2 GLN A 727 54.776 -9.623 21.783 1.00 0.00 H new ATOM 0 HB3 GLN A 727 55.168 -10.944 20.701 1.00 0.00 H new ATOM 0 HG2 GLN A 727 57.241 -11.406 21.808 1.00 0.00 H new ATOM 0 HG3 GLN A 727 57.291 -9.830 22.575 1.00 0.00 H new ATOM 0 HE21 GLN A 727 54.353 -11.914 22.421 1.00 0.00 H new ATOM 0 HE22 GLN A 727 54.292 -12.216 24.160 1.00 0.00 H new ATOM 712 N TYR A 728 54.183 -8.648 19.164 1.00 0.00 N ATOM 713 CA TYR A 728 53.294 -8.502 18.016 1.00 0.00 C ATOM 714 C TYR A 728 52.254 -7.418 18.283 1.00 0.00 C ATOM 715 O TYR A 728 51.542 -7.462 19.287 1.00 0.00 O ATOM 716 CB TYR A 728 52.585 -9.830 17.729 1.00 0.00 C ATOM 717 CG TYR A 728 53.424 -10.659 16.783 1.00 0.00 C ATOM 718 CD1 TYR A 728 53.398 -10.387 15.410 1.00 0.00 C ATOM 719 CD2 TYR A 728 54.121 -11.776 17.262 1.00 0.00 C ATOM 720 CE1 TYR A 728 54.109 -11.201 14.522 1.00 0.00 C ATOM 721 CE2 TYR A 728 54.824 -12.597 16.371 1.00 0.00 C ATOM 722 CZ TYR A 728 54.831 -12.300 15.004 1.00 0.00 C ATOM 723 OH TYR A 728 55.476 -13.140 14.119 1.00 0.00 O ATOM 0 H TYR A 728 53.750 -8.438 20.063 1.00 0.00 H new ATOM 0 HA TYR A 728 53.892 -8.216 17.151 1.00 0.00 H new ATOM 0 HB2 TYR A 728 52.422 -10.375 18.659 1.00 0.00 H new ATOM 0 HB3 TYR A 728 51.604 -9.643 17.292 1.00 0.00 H new ATOM 0 HD1 TYR A 728 52.829 -9.549 15.036 1.00 0.00 H new ATOM 0 HD2 TYR A 728 54.116 -12.004 18.318 1.00 0.00 H new ATOM 0 HE1 TYR A 728 54.101 -10.982 13.464 1.00 0.00 H new ATOM 0 HE2 TYR A 728 55.360 -13.459 16.739 1.00 0.00 H new ATOM 0 HH TYR A 728 55.931 -13.852 14.616 1.00 0.00 H new TER 733 TYR A 728