USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=6 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 X(o=0,f=0) USER MOD Single : A 685 HIS : no HD1:sc= -0.726 K(o=-0.73,f=-2.7!) USER MOD Single : A 686 GLN : amide:sc= -0.514 X(o=-0.51,f=-0.21) 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= -2.27 K(o=-2.3,f=0.035) USER MOD Single : A 699 LYS NZ :NH3+ -159:sc= -0.0319 (180deg=-0.281) USER MOD Single : A 706 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 714 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 719 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 722 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 724 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 725 LYS NZ :NH3+ -147:sc= -0.0408 (180deg=-0.571) USER MOD Single : A 726 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 727 GLN : amide:sc= -0.0264 K(o=-0.026,f=-2.1!) USER MOD Single : A 728 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 683 39.056 20.927 1.288 1.00 0.00 N ATOM 2 CA VAL A 683 38.767 19.584 1.782 1.00 0.00 C ATOM 3 C VAL A 683 39.227 19.436 3.232 1.00 0.00 C ATOM 4 O VAL A 683 39.319 20.423 3.962 1.00 0.00 O ATOM 5 CB VAL A 683 39.466 18.538 0.903 1.00 0.00 C ATOM 6 CG1 VAL A 683 39.045 18.732 -0.558 1.00 0.00 C ATOM 7 CG2 VAL A 683 40.987 18.689 1.024 1.00 0.00 C ATOM 0 HA VAL A 683 37.690 19.424 1.740 1.00 0.00 H new ATOM 0 HB VAL A 683 39.178 17.540 1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 683 39.542 17.989 -1.182 1.00 0.00 H new ATOM 0 HG12 VAL A 683 37.965 18.614 -0.644 1.00 0.00 H new ATOM 0 HG13 VAL A 683 39.329 19.731 -0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 683 41.478 17.944 0.398 1.00 0.00 H new ATOM 0 HG22 VAL A 683 41.281 19.687 0.698 1.00 0.00 H new ATOM 0 HG23 VAL A 683 41.286 18.544 2.062 1.00 0.00 H new ATOM 16 N HIS A 684 39.343 18.188 3.684 1.00 0.00 N ATOM 17 CA HIS A 684 39.861 17.909 5.020 1.00 0.00 C ATOM 18 C HIS A 684 41.035 16.935 4.948 1.00 0.00 C ATOM 19 O HIS A 684 42.194 17.352 4.936 1.00 0.00 O ATOM 20 CB HIS A 684 38.750 17.320 5.895 1.00 0.00 C ATOM 21 CG HIS A 684 37.923 18.437 6.473 1.00 0.00 C ATOM 22 ND1 HIS A 684 38.232 19.021 7.692 1.00 0.00 N ATOM 23 CD2 HIS A 684 36.942 19.226 5.923 1.00 0.00 C ATOM 24 CE1 HIS A 684 37.333 19.996 7.909 1.00 0.00 C ATOM 25 NE2 HIS A 684 36.568 20.209 6.836 1.00 0.00 N ATOM 0 H HIS A 684 39.087 17.359 3.147 1.00 0.00 H new ATOM 0 HA HIS A 684 40.211 18.843 5.460 1.00 0.00 H new ATOM 0 HB2 HIS A 684 38.120 16.655 5.304 1.00 0.00 H new ATOM 0 HB3 HIS A 684 39.182 16.721 6.696 1.00 0.00 H new ATOM 0 HD2 HIS A 684 36.525 19.103 4.934 1.00 0.00 H new ATOM 0 HE1 HIS A 684 37.241 20.540 8.837 1.00 0.00 H new ATOM 0 HE2 HIS A 684 35.862 20.935 6.712 1.00 0.00 H new ATOM 33 N HIS A 685 40.727 15.647 4.797 1.00 0.00 N ATOM 34 CA HIS A 685 41.768 14.628 4.702 1.00 0.00 C ATOM 35 C HIS A 685 41.207 13.333 4.120 1.00 0.00 C ATOM 36 O HIS A 685 39.996 13.104 4.153 1.00 0.00 O ATOM 37 CB HIS A 685 42.369 14.356 6.087 1.00 0.00 C ATOM 38 CG HIS A 685 41.350 13.679 6.967 1.00 0.00 C ATOM 39 ND1 HIS A 685 40.024 14.081 7.017 1.00 0.00 N ATOM 40 CD2 HIS A 685 41.441 12.606 7.820 1.00 0.00 C ATOM 41 CE1 HIS A 685 39.347 13.138 7.695 1.00 0.00 C ATOM 42 NE2 HIS A 685 40.172 12.264 8.277 1.00 0.00 N ATOM 0 H HIS A 685 39.774 15.288 4.738 1.00 0.00 H new ATOM 0 HA HIS A 685 42.548 14.999 4.037 1.00 0.00 H new ATOM 0 HB2 HIS A 685 43.254 13.727 5.991 1.00 0.00 H new ATOM 0 HB3 HIS A 685 42.691 15.292 6.543 1.00 0.00 H new ATOM 0 HD2 HIS A 685 42.357 12.105 8.094 1.00 0.00 H new ATOM 0 HE1 HIS A 685 38.270 13.093 7.761 1.00 0.00 H new ATOM 0 HE2 HIS A 685 39.925 11.509 8.918 1.00 0.00 H new ATOM 50 N GLN A 686 42.108 12.415 3.781 1.00 0.00 N ATOM 51 CA GLN A 686 41.706 11.109 3.267 1.00 0.00 C ATOM 52 C GLN A 686 41.465 10.136 4.415 1.00 0.00 C ATOM 53 O GLN A 686 41.739 10.450 5.575 1.00 0.00 O ATOM 54 CB GLN A 686 42.793 10.550 2.341 1.00 0.00 C ATOM 55 CG GLN A 686 43.450 11.696 1.560 1.00 0.00 C ATOM 56 CD GLN A 686 44.150 11.157 0.315 1.00 0.00 C ATOM 57 OE1 GLN A 686 44.354 11.895 -0.650 1.00 0.00 O ATOM 58 NE2 GLN A 686 44.614 9.937 0.313 1.00 0.00 N ATOM 0 H GLN A 686 43.116 12.550 3.852 1.00 0.00 H new ATOM 0 HA GLN A 686 40.780 11.231 2.705 1.00 0.00 H new ATOM 0 HB2 GLN A 686 43.544 10.019 2.926 1.00 0.00 H new ATOM 0 HB3 GLN A 686 42.359 9.828 1.649 1.00 0.00 H new ATOM 0 HG2 GLN A 686 42.696 12.428 1.273 1.00 0.00 H new ATOM 0 HG3 GLN A 686 44.170 12.212 2.195 1.00 0.00 H new ATOM 0 HE21 GLN A 686 44.445 9.326 1.112 1.00 0.00 H new ATOM 0 HE22 GLN A 686 45.145 9.595 -0.488 1.00 0.00 H new ATOM 67 N LYS A 687 41.054 8.918 4.071 1.00 0.00 N ATOM 68 CA LYS A 687 40.859 7.871 5.068 1.00 0.00 C ATOM 69 C LYS A 687 41.213 6.508 4.479 1.00 0.00 C ATOM 70 O LYS A 687 42.361 6.072 4.566 1.00 0.00 O ATOM 71 CB LYS A 687 39.401 7.867 5.542 1.00 0.00 C ATOM 72 CG LYS A 687 39.283 8.634 6.864 1.00 0.00 C ATOM 73 CD LYS A 687 37.803 8.830 7.211 1.00 0.00 C ATOM 74 CE LYS A 687 37.535 8.330 8.633 1.00 0.00 C ATOM 75 NZ LYS A 687 36.105 8.566 8.979 1.00 0.00 N1+ ATOM 0 H LYS A 687 40.850 8.633 3.113 1.00 0.00 H new ATOM 0 HA LYS A 687 41.513 8.070 5.917 1.00 0.00 H new ATOM 0 HB2 LYS A 687 38.762 8.325 4.787 1.00 0.00 H new ATOM 0 HB3 LYS A 687 39.054 6.842 5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 687 39.785 8.085 7.661 1.00 0.00 H new ATOM 0 HG3 LYS A 687 39.779 9.601 6.781 1.00 0.00 H new ATOM 0 HD2 LYS A 687 37.537 9.884 7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 687 37.178 8.288 6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 687 37.768 7.268 8.707 1.00 0.00 H new ATOM 0 HE3 LYS A 687 38.182 8.848 9.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 687 35.921 8.227 9.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 687 35.898 9.584 8.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 687 35.497 8.052 8.310 1.00 0.00 H new ATOM 89 N LEU A 688 40.298 5.972 3.674 1.00 0.00 N ATOM 90 CA LEU A 688 40.478 4.647 3.091 1.00 0.00 C ATOM 91 C LEU A 688 39.460 4.421 1.978 1.00 0.00 C ATOM 92 O LEU A 688 39.784 4.572 0.799 1.00 0.00 O ATOM 93 CB LEU A 688 40.305 3.571 4.174 1.00 0.00 C ATOM 94 CG LEU A 688 41.189 2.353 3.865 1.00 0.00 C ATOM 95 CD1 LEU A 688 40.831 1.784 2.488 1.00 0.00 C ATOM 96 CD2 LEU A 688 42.667 2.764 3.883 1.00 0.00 C ATOM 0 H LEU A 688 39.427 6.434 3.412 1.00 0.00 H new ATOM 0 HA LEU A 688 41.483 4.580 2.674 1.00 0.00 H new ATOM 0 HB2 LEU A 688 40.568 3.982 5.149 1.00 0.00 H new ATOM 0 HB3 LEU A 688 39.260 3.266 4.228 1.00 0.00 H new ATOM 0 HG LEU A 688 41.018 1.590 4.624 1.00 0.00 H new ATOM 0 HD11 LEU A 688 41.462 0.921 2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 688 39.785 1.479 2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 688 40.992 2.547 1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 688 43.289 1.896 3.663 1.00 0.00 H new ATOM 0 HD22 LEU A 688 42.840 3.534 3.131 1.00 0.00 H new ATOM 0 HD23 LEU A 688 42.924 3.154 4.868 1.00 0.00 H new ATOM 108 N VAL A 689 38.192 4.335 2.370 1.00 0.00 N ATOM 109 CA VAL A 689 37.111 4.129 1.413 1.00 0.00 C ATOM 110 C VAL A 689 36.783 5.432 0.687 1.00 0.00 C ATOM 111 O VAL A 689 36.130 5.425 -0.357 1.00 0.00 O ATOM 112 CB VAL A 689 35.866 3.612 2.147 1.00 0.00 C ATOM 113 CG1 VAL A 689 35.358 4.682 3.121 1.00 0.00 C ATOM 114 CG2 VAL A 689 34.768 3.278 1.131 1.00 0.00 C ATOM 0 H VAL A 689 37.889 4.405 3.341 1.00 0.00 H new ATOM 0 HA VAL A 689 37.430 3.393 0.675 1.00 0.00 H new ATOM 0 HB VAL A 689 36.127 2.712 2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 689 34.474 4.311 3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 689 36.137 4.911 3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 689 35.102 5.585 2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 689 33.886 2.911 1.656 1.00 0.00 H new ATOM 0 HG22 VAL A 689 34.509 4.174 0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 689 35.128 2.510 0.446 1.00 0.00 H new ATOM 124 N PHE A 690 37.322 6.536 1.197 1.00 0.00 N ATOM 125 CA PHE A 690 37.027 7.851 0.642 1.00 0.00 C ATOM 126 C PHE A 690 37.713 8.028 -0.709 1.00 0.00 C ATOM 127 O PHE A 690 37.048 8.151 -1.738 1.00 0.00 O ATOM 128 CB PHE A 690 37.504 8.939 1.608 1.00 0.00 C ATOM 129 CG PHE A 690 36.835 10.249 1.267 1.00 0.00 C ATOM 130 CD1 PHE A 690 35.504 10.472 1.645 1.00 0.00 C ATOM 131 CD2 PHE A 690 37.501 11.188 0.468 1.00 0.00 C ATOM 132 CE1 PHE A 690 34.861 11.658 1.274 1.00 0.00 C ATOM 133 CE2 PHE A 690 36.863 12.381 0.111 1.00 0.00 C ATOM 134 CZ PHE A 690 35.544 12.618 0.518 1.00 0.00 C ATOM 0 H PHE A 690 37.963 6.545 1.991 1.00 0.00 H new ATOM 0 HA PHE A 690 35.949 7.936 0.501 1.00 0.00 H new ATOM 0 HB2 PHE A 690 37.270 8.656 2.634 1.00 0.00 H new ATOM 0 HB3 PHE A 690 38.587 9.045 1.546 1.00 0.00 H new ATOM 0 HD1 PHE A 690 34.975 9.729 2.223 1.00 0.00 H new ATOM 0 HD2 PHE A 690 38.507 10.991 0.128 1.00 0.00 H new ATOM 0 HE1 PHE A 690 33.837 11.833 1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 690 37.387 13.119 -0.478 1.00 0.00 H new ATOM 0 HZ PHE A 690 35.054 13.542 0.248 1.00 0.00 H new ATOM 144 N PHE A 691 39.030 7.836 -0.716 1.00 0.00 N ATOM 145 CA PHE A 691 39.806 7.935 -1.948 1.00 0.00 C ATOM 146 C PHE A 691 39.613 6.689 -2.809 1.00 0.00 C ATOM 147 O PHE A 691 39.957 6.683 -3.992 1.00 0.00 O ATOM 148 CB PHE A 691 41.292 8.104 -1.611 1.00 0.00 C ATOM 149 CG PHE A 691 41.890 9.185 -2.483 1.00 0.00 C ATOM 150 CD1 PHE A 691 41.679 10.533 -2.168 1.00 0.00 C ATOM 151 CD2 PHE A 691 42.645 8.838 -3.609 1.00 0.00 C ATOM 152 CE1 PHE A 691 42.234 11.535 -2.975 1.00 0.00 C ATOM 153 CE2 PHE A 691 43.226 9.839 -4.397 1.00 0.00 C ATOM 154 CZ PHE A 691 43.000 11.188 -4.093 1.00 0.00 C ATOM 0 H PHE A 691 39.579 7.612 0.114 1.00 0.00 H new ATOM 0 HA PHE A 691 39.457 8.802 -2.509 1.00 0.00 H new ATOM 0 HB2 PHE A 691 41.409 8.365 -0.559 1.00 0.00 H new ATOM 0 HB3 PHE A 691 41.820 7.163 -1.767 1.00 0.00 H new ATOM 0 HD1 PHE A 691 41.089 10.800 -1.304 1.00 0.00 H new ATOM 0 HD2 PHE A 691 42.779 7.799 -3.870 1.00 0.00 H new ATOM 0 HE1 PHE A 691 42.070 12.575 -2.734 1.00 0.00 H new ATOM 0 HE2 PHE A 691 43.848 9.572 -5.238 1.00 0.00 H new ATOM 0 HZ PHE A 691 43.417 11.960 -4.722 1.00 0.00 H new ATOM 164 N ALA A 692 38.984 5.667 -2.231 1.00 0.00 N ATOM 165 CA ALA A 692 38.712 4.432 -2.959 1.00 0.00 C ATOM 166 C ALA A 692 37.684 4.670 -4.060 1.00 0.00 C ATOM 167 O ALA A 692 37.634 3.929 -5.042 1.00 0.00 O ATOM 168 CB ALA A 692 38.188 3.364 -1.996 1.00 0.00 C ATOM 0 H ALA A 692 38.655 5.671 -1.265 1.00 0.00 H new ATOM 0 HA ALA A 692 39.642 4.091 -3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 692 37.987 2.445 -2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 692 38.935 3.170 -1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 692 37.268 3.715 -1.529 1.00 0.00 H new ATOM 174 N GLU A 693 36.788 5.626 -3.827 1.00 0.00 N ATOM 175 CA GLU A 693 35.792 5.989 -4.831 1.00 0.00 C ATOM 176 C GLU A 693 36.449 6.717 -5.999 1.00 0.00 C ATOM 177 O GLU A 693 36.155 6.433 -7.160 1.00 0.00 O ATOM 178 CB GLU A 693 34.720 6.889 -4.206 1.00 0.00 C ATOM 179 CG GLU A 693 33.628 7.187 -5.242 1.00 0.00 C ATOM 180 CD GLU A 693 32.248 7.015 -4.613 1.00 0.00 C ATOM 181 OE1 GLU A 693 31.863 7.873 -3.838 1.00 0.00 O ATOM 182 OE2 GLU A 693 31.569 6.068 -4.975 1.00 0.00 O1- ATOM 0 H GLU A 693 36.731 6.159 -2.959 1.00 0.00 H new ATOM 0 HA GLU A 693 35.328 5.074 -5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 693 34.284 6.401 -3.334 1.00 0.00 H new ATOM 0 HB3 GLU A 693 35.169 7.819 -3.859 1.00 0.00 H new ATOM 0 HG2 GLU A 693 33.741 8.204 -5.618 1.00 0.00 H new ATOM 0 HG3 GLU A 693 33.733 6.518 -6.096 1.00 0.00 H new ATOM 189 N ASP A 694 37.415 7.574 -5.685 1.00 0.00 N ATOM 190 CA ASP A 694 38.083 8.372 -6.709 1.00 0.00 C ATOM 191 C ASP A 694 38.718 7.468 -7.764 1.00 0.00 C ATOM 192 O ASP A 694 38.351 7.526 -8.939 1.00 0.00 O ATOM 193 CB ASP A 694 39.165 9.246 -6.067 1.00 0.00 C ATOM 194 CG ASP A 694 38.525 10.342 -5.214 1.00 0.00 C ATOM 195 OD1 ASP A 694 38.075 10.033 -4.122 1.00 0.00 O ATOM 196 OD2 ASP A 694 38.432 11.458 -5.697 1.00 0.00 O1- ATOM 0 H ASP A 694 37.752 7.734 -4.736 1.00 0.00 H new ATOM 0 HA ASP A 694 37.339 9.007 -7.190 1.00 0.00 H new ATOM 0 HB2 ASP A 694 39.820 8.631 -5.450 1.00 0.00 H new ATOM 0 HB3 ASP A 694 39.786 9.695 -6.842 1.00 0.00 H new ATOM 201 N VAL A 695 39.516 6.508 -7.302 1.00 0.00 N ATOM 202 CA VAL A 695 40.244 5.619 -8.203 1.00 0.00 C ATOM 203 C VAL A 695 39.362 4.440 -8.617 1.00 0.00 C ATOM 204 O VAL A 695 39.254 4.124 -9.803 1.00 0.00 O ATOM 205 CB VAL A 695 41.509 5.099 -7.507 1.00 0.00 C ATOM 206 CG1 VAL A 695 42.252 4.135 -8.441 1.00 0.00 C ATOM 207 CG2 VAL A 695 42.431 6.278 -7.168 1.00 0.00 C ATOM 0 H VAL A 695 39.674 6.326 -6.311 1.00 0.00 H new ATOM 0 HA VAL A 695 40.524 6.178 -9.096 1.00 0.00 H new ATOM 0 HB VAL A 695 41.225 4.579 -6.592 1.00 0.00 H new ATOM 0 HG11 VAL A 695 43.150 3.767 -7.945 1.00 0.00 H new ATOM 0 HG12 VAL A 695 41.603 3.294 -8.687 1.00 0.00 H new ATOM 0 HG13 VAL A 695 42.531 4.658 -9.356 1.00 0.00 H new ATOM 0 HG21 VAL A 695 43.329 5.907 -6.674 1.00 0.00 H new ATOM 0 HG22 VAL A 695 42.710 6.797 -8.085 1.00 0.00 H new ATOM 0 HG23 VAL A 695 41.910 6.968 -6.504 1.00 0.00 H new ATOM 217 N GLY A 696 38.881 3.695 -7.626 1.00 0.00 N ATOM 218 CA GLY A 696 37.983 2.573 -7.888 1.00 0.00 C ATOM 219 C GLY A 696 38.757 1.358 -8.394 1.00 0.00 C ATOM 220 O GLY A 696 38.208 0.515 -9.105 1.00 0.00 O ATOM 0 H GLY A 696 39.096 3.846 -6.640 1.00 0.00 H new ATOM 0 HA2 GLY A 696 37.446 2.312 -6.976 1.00 0.00 H new ATOM 0 HA3 GLY A 696 37.236 2.865 -8.626 1.00 0.00 H new ATOM 224 N SER A 697 40.029 1.267 -8.004 1.00 0.00 N ATOM 225 CA SER A 697 40.847 0.105 -8.342 1.00 0.00 C ATOM 226 C SER A 697 40.443 -1.106 -7.503 1.00 0.00 C ATOM 227 O SER A 697 40.901 -2.223 -7.752 1.00 0.00 O ATOM 228 CB SER A 697 42.326 0.422 -8.103 1.00 0.00 C ATOM 229 OG SER A 697 42.965 0.657 -9.350 1.00 0.00 O ATOM 0 H SER A 697 40.512 1.980 -7.457 1.00 0.00 H new ATOM 0 HA SER A 697 40.688 -0.131 -9.394 1.00 0.00 H new ATOM 0 HB2 SER A 697 42.423 1.298 -7.461 1.00 0.00 H new ATOM 0 HB3 SER A 697 42.808 -0.407 -7.585 1.00 0.00 H new ATOM 0 HG SER A 697 43.911 0.862 -9.199 1.00 0.00 H new ATOM 235 N ASN A 698 39.608 -0.869 -6.492 1.00 0.00 N ATOM 236 CA ASN A 698 39.157 -1.941 -5.608 1.00 0.00 C ATOM 237 C ASN A 698 40.309 -2.449 -4.744 1.00 0.00 C ATOM 238 O ASN A 698 41.478 -2.189 -5.033 1.00 0.00 O ATOM 239 CB ASN A 698 38.580 -3.097 -6.431 1.00 0.00 C ATOM 240 CG ASN A 698 37.405 -3.732 -5.692 1.00 0.00 C ATOM 241 OD1 ASN A 698 36.249 -3.456 -6.010 1.00 0.00 O ATOM 242 ND2 ASN A 698 37.635 -4.528 -4.683 1.00 0.00 N ATOM 0 H ASN A 698 39.232 0.052 -6.266 1.00 0.00 H new ATOM 0 HA ASN A 698 38.381 -1.541 -4.956 1.00 0.00 H new ATOM 0 HB2 ASN A 698 38.253 -2.733 -7.405 1.00 0.00 H new ATOM 0 HB3 ASN A 698 39.352 -3.845 -6.613 1.00 0.00 H new ATOM 0 HD21 ASN A 698 36.855 -4.922 -4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 698 38.594 -4.755 -4.421 1.00 0.00 H new ATOM 249 N LYS A 699 39.964 -3.106 -3.640 1.00 0.00 N ATOM 250 CA LYS A 699 40.972 -3.657 -2.740 1.00 0.00 C ATOM 251 C LYS A 699 41.566 -4.941 -3.316 1.00 0.00 C ATOM 252 O LYS A 699 42.643 -5.368 -2.903 1.00 0.00 O ATOM 253 CB LYS A 699 40.346 -3.949 -1.371 1.00 0.00 C ATOM 254 CG LYS A 699 40.363 -2.678 -0.512 1.00 0.00 C ATOM 255 CD LYS A 699 39.470 -1.607 -1.149 1.00 0.00 C ATOM 256 CE LYS A 699 39.136 -0.531 -0.111 1.00 0.00 C ATOM 257 NZ LYS A 699 38.133 -1.065 0.853 1.00 0.00 N1+ ATOM 0 H LYS A 699 39.000 -3.269 -3.349 1.00 0.00 H new ATOM 0 HA LYS A 699 41.770 -2.923 -2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 699 39.322 -4.301 -1.496 1.00 0.00 H new ATOM 0 HB3 LYS A 699 40.898 -4.745 -0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 699 40.013 -2.904 0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 699 41.383 -2.305 -0.418 1.00 0.00 H new ATOM 0 HD2 LYS A 699 39.977 -1.158 -2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 699 38.553 -2.061 -1.525 1.00 0.00 H new ATOM 0 HE2 LYS A 699 40.040 -0.228 0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 699 38.744 0.357 -0.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 699 37.646 -0.274 1.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 699 37.438 -1.648 0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 699 38.614 -1.647 1.568 1.00 0.00 H new ATOM 271 N GLY A 700 40.963 -5.433 -4.397 1.00 0.00 N ATOM 272 CA GLY A 700 41.466 -6.629 -5.067 1.00 0.00 C ATOM 273 C GLY A 700 42.796 -6.348 -5.765 1.00 0.00 C ATOM 274 O GLY A 700 43.630 -7.243 -5.903 1.00 0.00 O ATOM 0 H GLY A 700 40.132 -5.025 -4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 700 41.595 -7.430 -4.340 1.00 0.00 H new ATOM 0 HA3 GLY A 700 40.735 -6.976 -5.797 1.00 0.00 H new ATOM 278 N ALA A 701 43.043 -5.074 -6.060 1.00 0.00 N ATOM 279 CA ALA A 701 44.274 -4.677 -6.737 1.00 0.00 C ATOM 280 C ALA A 701 45.468 -4.770 -5.789 1.00 0.00 C ATOM 281 O ALA A 701 46.617 -4.812 -6.231 1.00 0.00 O ATOM 282 CB ALA A 701 44.144 -3.243 -7.258 1.00 0.00 C ATOM 0 H ALA A 701 42.411 -4.303 -5.842 1.00 0.00 H new ATOM 0 HA ALA A 701 44.439 -5.356 -7.574 1.00 0.00 H new ATOM 0 HB1 ALA A 701 45.066 -2.954 -7.762 1.00 0.00 H new ATOM 0 HB2 ALA A 701 43.313 -3.185 -7.961 1.00 0.00 H new ATOM 0 HB3 ALA A 701 43.960 -2.568 -6.422 1.00 0.00 H new ATOM 288 N ILE A 702 45.183 -4.908 -4.495 1.00 0.00 N ATOM 289 CA ILE A 702 46.240 -4.971 -3.491 1.00 0.00 C ATOM 290 C ILE A 702 47.088 -6.228 -3.682 1.00 0.00 C ATOM 291 O ILE A 702 48.302 -6.193 -3.490 1.00 0.00 O ATOM 292 CB ILE A 702 45.628 -4.960 -2.082 1.00 0.00 C ATOM 293 CG1 ILE A 702 46.702 -4.565 -1.060 1.00 0.00 C ATOM 294 CG2 ILE A 702 45.080 -6.351 -1.738 1.00 0.00 C ATOM 295 CD1 ILE A 702 46.092 -4.531 0.344 1.00 0.00 C ATOM 0 H ILE A 702 44.237 -4.978 -4.121 1.00 0.00 H new ATOM 0 HA ILE A 702 46.882 -4.098 -3.609 1.00 0.00 H new ATOM 0 HB ILE A 702 44.812 -4.238 -2.052 1.00 0.00 H new ATOM 0 HG12 ILE A 702 47.527 -5.277 -1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 702 47.115 -3.588 -1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 702 44.648 -6.335 -0.737 1.00 0.00 H new ATOM 0 HG22 ILE A 702 44.312 -6.628 -2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 702 45.890 -7.080 -1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 702 46.858 -4.250 1.067 1.00 0.00 H new ATOM 0 HD12 ILE A 702 45.282 -3.802 0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 702 45.701 -5.517 0.595 1.00 0.00 H new ATOM 307 N ILE A 703 46.477 -7.260 -4.265 1.00 0.00 N ATOM 308 CA ILE A 703 47.167 -8.530 -4.485 1.00 0.00 C ATOM 309 C ILE A 703 48.411 -8.319 -5.346 1.00 0.00 C ATOM 310 O ILE A 703 49.499 -8.783 -5.001 1.00 0.00 O ATOM 311 CB ILE A 703 46.213 -9.530 -5.164 1.00 0.00 C ATOM 312 CG1 ILE A 703 45.492 -10.355 -4.093 1.00 0.00 C ATOM 313 CG2 ILE A 703 47.003 -10.473 -6.082 1.00 0.00 C ATOM 314 CD1 ILE A 703 44.598 -9.442 -3.252 1.00 0.00 C ATOM 0 H ILE A 703 45.511 -7.241 -4.592 1.00 0.00 H new ATOM 0 HA ILE A 703 47.480 -8.933 -3.522 1.00 0.00 H new ATOM 0 HB ILE A 703 45.485 -8.978 -5.758 1.00 0.00 H new ATOM 0 HG12 ILE A 703 44.892 -11.134 -4.563 1.00 0.00 H new ATOM 0 HG13 ILE A 703 46.220 -10.855 -3.454 1.00 0.00 H new ATOM 0 HG21 ILE A 703 46.319 -11.176 -6.557 1.00 0.00 H new ATOM 0 HG22 ILE A 703 47.515 -9.891 -6.848 1.00 0.00 H new ATOM 0 HG23 ILE A 703 47.737 -11.023 -5.493 1.00 0.00 H new ATOM 0 HD11 ILE A 703 44.087 -10.033 -2.492 1.00 0.00 H new ATOM 0 HD12 ILE A 703 45.209 -8.679 -2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 703 43.860 -8.962 -3.895 1.00 0.00 H new ATOM 326 N GLY A 704 48.270 -7.495 -6.382 1.00 0.00 N ATOM 327 CA GLY A 704 49.392 -7.183 -7.259 1.00 0.00 C ATOM 328 C GLY A 704 50.493 -6.453 -6.491 1.00 0.00 C ATOM 329 O GLY A 704 51.648 -6.881 -6.497 1.00 0.00 O ATOM 0 H GLY A 704 47.395 -7.035 -6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 704 49.790 -8.102 -7.689 1.00 0.00 H new ATOM 0 HA3 GLY A 704 49.050 -6.565 -8.089 1.00 0.00 H new ATOM 333 N LEU A 705 50.076 -5.500 -5.661 1.00 0.00 N ATOM 334 CA LEU A 705 51.019 -4.714 -4.870 1.00 0.00 C ATOM 335 C LEU A 705 51.582 -5.541 -3.717 1.00 0.00 C ATOM 336 O LEU A 705 52.677 -5.266 -3.224 1.00 0.00 O ATOM 337 CB LEU A 705 50.319 -3.472 -4.310 1.00 0.00 C ATOM 338 CG LEU A 705 49.867 -2.563 -5.459 1.00 0.00 C ATOM 339 CD1 LEU A 705 48.964 -1.461 -4.900 1.00 0.00 C ATOM 340 CD2 LEU A 705 51.089 -1.926 -6.128 1.00 0.00 C ATOM 0 H LEU A 705 49.096 -5.254 -5.519 1.00 0.00 H new ATOM 0 HA LEU A 705 51.841 -4.413 -5.519 1.00 0.00 H new ATOM 0 HB2 LEU A 705 49.459 -3.769 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 705 50.996 -2.929 -3.650 1.00 0.00 H new ATOM 0 HG LEU A 705 49.321 -3.153 -6.195 1.00 0.00 H new ATOM 0 HD11 LEU A 705 48.639 -0.810 -5.712 1.00 0.00 H new ATOM 0 HD12 LEU A 705 48.093 -1.911 -4.424 1.00 0.00 H new ATOM 0 HD13 LEU A 705 49.517 -0.876 -4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 705 50.762 -1.281 -6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 705 51.638 -1.334 -5.395 1.00 0.00 H new ATOM 0 HD23 LEU A 705 51.738 -2.709 -6.522 1.00 0.00 H new ATOM 352 N MET A 706 50.847 -6.581 -3.321 1.00 0.00 N ATOM 353 CA MET A 706 51.245 -7.404 -2.182 1.00 0.00 C ATOM 354 C MET A 706 52.513 -8.181 -2.508 1.00 0.00 C ATOM 355 O MET A 706 53.517 -8.073 -1.802 1.00 0.00 O ATOM 356 CB MET A 706 50.126 -8.389 -1.820 1.00 0.00 C ATOM 357 CG MET A 706 50.090 -8.585 -0.301 1.00 0.00 C ATOM 358 SD MET A 706 51.698 -9.196 0.267 1.00 0.00 S ATOM 359 CE MET A 706 51.127 -9.937 1.815 1.00 0.00 C ATOM 0 H MET A 706 49.978 -6.871 -3.770 1.00 0.00 H new ATOM 0 HA MET A 706 51.434 -6.745 -1.334 1.00 0.00 H new ATOM 0 HB2 MET A 706 49.166 -8.011 -2.171 1.00 0.00 H new ATOM 0 HB3 MET A 706 50.293 -9.345 -2.317 1.00 0.00 H new ATOM 0 HG2 MET A 706 49.852 -7.643 0.192 1.00 0.00 H new ATOM 0 HG3 MET A 706 49.305 -9.292 -0.033 1.00 0.00 H new ATOM 0 HE1 MET A 706 51.973 -10.382 2.339 1.00 0.00 H new ATOM 0 HE2 MET A 706 50.675 -9.168 2.442 1.00 0.00 H new ATOM 0 HE3 MET A 706 50.388 -10.708 1.598 1.00 0.00 H new ATOM 369 N VAL A 707 52.515 -8.810 -3.679 1.00 0.00 N ATOM 370 CA VAL A 707 53.695 -9.524 -4.151 1.00 0.00 C ATOM 371 C VAL A 707 54.825 -8.543 -4.446 1.00 0.00 C ATOM 372 O VAL A 707 55.964 -8.761 -4.031 1.00 0.00 O ATOM 373 CB VAL A 707 53.354 -10.310 -5.420 1.00 0.00 C ATOM 374 CG1 VAL A 707 54.599 -11.059 -5.906 1.00 0.00 C ATOM 375 CG2 VAL A 707 52.234 -11.314 -5.121 1.00 0.00 C ATOM 0 H VAL A 707 51.718 -8.840 -4.315 1.00 0.00 H new ATOM 0 HA VAL A 707 54.020 -10.215 -3.373 1.00 0.00 H new ATOM 0 HB VAL A 707 53.020 -9.619 -6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 707 54.357 -11.619 -6.809 1.00 0.00 H new ATOM 0 HG12 VAL A 707 55.392 -10.344 -6.124 1.00 0.00 H new ATOM 0 HG13 VAL A 707 54.935 -11.748 -5.131 1.00 0.00 H new ATOM 0 HG21 VAL A 707 51.994 -11.872 -6.026 1.00 0.00 H new ATOM 0 HG22 VAL A 707 52.563 -12.006 -4.345 1.00 0.00 H new ATOM 0 HG23 VAL A 707 51.348 -10.779 -4.778 1.00 0.00 H new ATOM 385 N GLY A 708 54.461 -7.383 -4.987 1.00 0.00 N ATOM 386 CA GLY A 708 55.444 -6.350 -5.297 1.00 0.00 C ATOM 387 C GLY A 708 55.795 -5.536 -4.053 1.00 0.00 C ATOM 388 O GLY A 708 56.613 -4.617 -4.119 1.00 0.00 O ATOM 0 H GLY A 708 53.499 -7.136 -5.218 1.00 0.00 H new ATOM 0 HA2 GLY A 708 56.346 -6.811 -5.701 1.00 0.00 H new ATOM 0 HA3 GLY A 708 55.051 -5.689 -6.069 1.00 0.00 H new ATOM 392 N GLY A 709 55.303 -5.984 -2.899 1.00 0.00 N ATOM 393 CA GLY A 709 55.537 -5.273 -1.646 1.00 0.00 C ATOM 394 C GLY A 709 56.875 -5.671 -1.031 1.00 0.00 C ATOM 395 O GLY A 709 57.163 -5.332 0.116 1.00 0.00 O ATOM 0 H GLY A 709 54.743 -6.832 -2.807 1.00 0.00 H new ATOM 0 HA2 GLY A 709 55.521 -4.198 -1.826 1.00 0.00 H new ATOM 0 HA3 GLY A 709 54.732 -5.491 -0.945 1.00 0.00 H new ATOM 399 N VAL A 710 57.704 -6.360 -1.814 1.00 0.00 N ATOM 400 CA VAL A 710 58.967 -6.891 -1.305 1.00 0.00 C ATOM 401 C VAL A 710 59.938 -5.758 -0.985 1.00 0.00 C ATOM 402 O VAL A 710 60.523 -5.723 0.099 1.00 0.00 O ATOM 403 CB VAL A 710 59.597 -7.834 -2.339 1.00 0.00 C ATOM 404 CG1 VAL A 710 58.697 -9.060 -2.533 1.00 0.00 C ATOM 405 CG2 VAL A 710 59.765 -7.102 -3.678 1.00 0.00 C ATOM 0 H VAL A 710 57.525 -6.563 -2.798 1.00 0.00 H new ATOM 0 HA VAL A 710 58.761 -7.445 -0.389 1.00 0.00 H new ATOM 0 HB VAL A 710 60.575 -8.155 -1.981 1.00 0.00 H new ATOM 0 HG11 VAL A 710 59.146 -9.728 -3.268 1.00 0.00 H new ATOM 0 HG12 VAL A 710 58.588 -9.585 -1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 710 57.717 -8.740 -2.886 1.00 0.00 H new ATOM 0 HG21 VAL A 710 60.213 -7.777 -4.408 1.00 0.00 H new ATOM 0 HG22 VAL A 710 58.790 -6.773 -4.038 1.00 0.00 H new ATOM 0 HG23 VAL A 710 60.412 -6.236 -3.540 1.00 0.00 H new ATOM 415 N VAL A 711 59.955 -4.746 -1.848 1.00 0.00 N ATOM 416 CA VAL A 711 60.823 -3.589 -1.645 1.00 0.00 C ATOM 417 C VAL A 711 60.266 -2.692 -0.544 1.00 0.00 C ATOM 418 O VAL A 711 60.968 -2.371 0.415 1.00 0.00 O ATOM 419 CB VAL A 711 60.955 -2.782 -2.946 1.00 0.00 C ATOM 420 CG1 VAL A 711 62.195 -3.252 -3.715 1.00 0.00 C ATOM 421 CG2 VAL A 711 59.707 -2.980 -3.816 1.00 0.00 C ATOM 0 H VAL A 711 59.381 -4.703 -2.690 1.00 0.00 H new ATOM 0 HA VAL A 711 61.807 -3.951 -1.348 1.00 0.00 H new ATOM 0 HB VAL A 711 61.055 -1.724 -2.702 1.00 0.00 H new ATOM 0 HG11 VAL A 711 62.289 -2.680 -4.638 1.00 0.00 H new ATOM 0 HG12 VAL A 711 63.083 -3.100 -3.101 1.00 0.00 H new ATOM 0 HG13 VAL A 711 62.096 -4.311 -3.953 1.00 0.00 H new ATOM 0 HG21 VAL A 711 59.810 -2.404 -4.736 1.00 0.00 H new ATOM 0 HG22 VAL A 711 59.597 -4.037 -4.060 1.00 0.00 H new ATOM 0 HG23 VAL A 711 58.826 -2.640 -3.271 1.00 0.00 H new ATOM 431 N ILE A 712 58.952 -2.479 -0.580 1.00 0.00 N ATOM 432 CA ILE A 712 58.300 -1.609 0.394 1.00 0.00 C ATOM 433 C ILE A 712 58.310 -2.257 1.775 1.00 0.00 C ATOM 434 O ILE A 712 58.531 -1.580 2.780 1.00 0.00 O ATOM 435 CB ILE A 712 56.855 -1.331 -0.039 1.00 0.00 C ATOM 436 CG1 ILE A 712 56.859 -0.545 -1.356 1.00 0.00 C ATOM 437 CG2 ILE A 712 56.144 -0.513 1.045 1.00 0.00 C ATOM 438 CD1 ILE A 712 55.486 -0.654 -2.025 1.00 0.00 C ATOM 0 H ILE A 712 58.323 -2.894 -1.268 1.00 0.00 H new ATOM 0 HA ILE A 712 58.848 -0.668 0.444 1.00 0.00 H new ATOM 0 HB ILE A 712 56.330 -2.275 -0.182 1.00 0.00 H new ATOM 0 HG12 ILE A 712 57.100 0.501 -1.166 1.00 0.00 H new ATOM 0 HG13 ILE A 712 57.630 -0.934 -2.021 1.00 0.00 H new ATOM 0 HG21 ILE A 712 55.117 -0.316 0.737 1.00 0.00 H new ATOM 0 HG22 ILE A 712 56.141 -1.073 1.980 1.00 0.00 H new ATOM 0 HG23 ILE A 712 56.667 0.432 1.190 1.00 0.00 H new ATOM 0 HD11 ILE A 712 55.492 -0.095 -2.960 1.00 0.00 H new ATOM 0 HD12 ILE A 712 55.263 -1.701 -2.230 1.00 0.00 H new ATOM 0 HD13 ILE A 712 54.724 -0.244 -1.362 1.00 0.00 H new ATOM 450 N ALA A 713 58.263 -3.586 1.797 1.00 0.00 N ATOM 451 CA ALA A 713 58.355 -4.327 3.051 1.00 0.00 C ATOM 452 C ALA A 713 59.641 -3.974 3.790 1.00 0.00 C ATOM 453 O ALA A 713 59.590 -3.351 4.850 1.00 0.00 O ATOM 454 CB ALA A 713 58.316 -5.833 2.774 1.00 0.00 C ATOM 0 H ALA A 713 58.162 -4.169 0.966 1.00 0.00 H new ATOM 0 HA ALA A 713 57.505 -4.052 3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 713 58.385 -6.378 3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 713 57.381 -6.087 2.275 1.00 0.00 H new ATOM 0 HB3 ALA A 713 59.154 -6.107 2.134 1.00 0.00 H new ATOM 460 N THR A 714 60.765 -4.098 3.086 1.00 0.00 N ATOM 461 CA THR A 714 62.071 -3.839 3.688 1.00 0.00 C ATOM 462 C THR A 714 62.146 -2.408 4.213 1.00 0.00 C ATOM 463 O THR A 714 62.529 -2.184 5.361 1.00 0.00 O ATOM 464 CB THR A 714 63.184 -4.061 2.653 1.00 0.00 C ATOM 465 OG1 THR A 714 62.672 -4.788 1.546 1.00 0.00 O ATOM 466 CG2 THR A 714 64.333 -4.846 3.292 1.00 0.00 C ATOM 0 H THR A 714 60.798 -4.374 2.105 1.00 0.00 H new ATOM 0 HA THR A 714 62.206 -4.530 4.520 1.00 0.00 H new ATOM 0 HB THR A 714 63.552 -3.094 2.311 1.00 0.00 H new ATOM 0 HG1 THR A 714 63.385 -4.926 0.887 1.00 0.00 H new ATOM 0 HG21 THR A 714 65.121 -5.002 2.555 1.00 0.00 H new ATOM 0 HG22 THR A 714 64.732 -4.284 4.137 1.00 0.00 H new ATOM 0 HG23 THR A 714 63.965 -5.811 3.640 1.00 0.00 H new ATOM 474 N VAL A 715 61.574 -1.482 3.446 1.00 0.00 N ATOM 475 CA VAL A 715 61.572 -0.071 3.827 1.00 0.00 C ATOM 476 C VAL A 715 60.831 0.125 5.145 1.00 0.00 C ATOM 477 O VAL A 715 61.414 0.575 6.131 1.00 0.00 O ATOM 478 CB VAL A 715 60.894 0.759 2.730 1.00 0.00 C ATOM 479 CG1 VAL A 715 60.897 2.239 3.127 1.00 0.00 C ATOM 480 CG2 VAL A 715 61.646 0.579 1.406 1.00 0.00 C ATOM 0 H VAL A 715 61.108 -1.682 2.561 1.00 0.00 H new ATOM 0 HA VAL A 715 62.604 0.258 3.951 1.00 0.00 H new ATOM 0 HB VAL A 715 59.865 0.421 2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 715 60.415 2.826 2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 715 60.354 2.366 4.064 1.00 0.00 H new ATOM 0 HG13 VAL A 715 61.925 2.579 3.255 1.00 0.00 H new ATOM 0 HG21 VAL A 715 61.161 1.170 0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 715 62.677 0.912 1.525 1.00 0.00 H new ATOM 0 HG23 VAL A 715 61.635 -0.473 1.121 1.00 0.00 H new ATOM 490 N ILE A 716 59.614 -0.408 5.202 1.00 0.00 N ATOM 491 CA ILE A 716 58.767 -0.256 6.379 1.00 0.00 C ATOM 492 C ILE A 716 59.326 -1.072 7.545 1.00 0.00 C ATOM 493 O ILE A 716 59.364 -0.598 8.681 1.00 0.00 O ATOM 494 CB ILE A 716 57.339 -0.716 6.040 1.00 0.00 C ATOM 495 CG1 ILE A 716 56.514 0.480 5.544 1.00 0.00 C ATOM 496 CG2 ILE A 716 56.665 -1.311 7.282 1.00 0.00 C ATOM 497 CD1 ILE A 716 57.165 1.088 4.298 1.00 0.00 C ATOM 0 H ILE A 716 59.193 -0.949 4.447 1.00 0.00 H new ATOM 0 HA ILE A 716 58.747 0.793 6.676 1.00 0.00 H new ATOM 0 HB ILE A 716 57.392 -1.476 5.261 1.00 0.00 H new ATOM 0 HG12 ILE A 716 55.498 0.160 5.314 1.00 0.00 H new ATOM 0 HG13 ILE A 716 56.441 1.232 6.329 1.00 0.00 H new ATOM 0 HG21 ILE A 716 55.655 -1.633 7.029 1.00 0.00 H new ATOM 0 HG22 ILE A 716 57.241 -2.167 7.634 1.00 0.00 H new ATOM 0 HG23 ILE A 716 56.619 -0.557 8.068 1.00 0.00 H new ATOM 0 HD11 ILE A 716 56.572 1.935 3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 716 58.172 1.425 4.542 1.00 0.00 H new ATOM 0 HD13 ILE A 716 57.215 0.337 3.510 1.00 0.00 H new ATOM 509 N VAL A 717 59.903 -2.228 7.223 1.00 0.00 N ATOM 510 CA VAL A 717 60.459 -3.112 8.242 1.00 0.00 C ATOM 511 C VAL A 717 61.677 -2.469 8.898 1.00 0.00 C ATOM 512 O VAL A 717 61.861 -2.566 10.113 1.00 0.00 O ATOM 513 CB VAL A 717 60.861 -4.450 7.605 1.00 0.00 C ATOM 514 CG1 VAL A 717 61.616 -5.306 8.629 1.00 0.00 C ATOM 515 CG2 VAL A 717 59.605 -5.196 7.143 1.00 0.00 C ATOM 0 H VAL A 717 59.997 -2.572 6.268 1.00 0.00 H new ATOM 0 HA VAL A 717 59.700 -3.286 9.005 1.00 0.00 H new ATOM 0 HB VAL A 717 61.507 -4.259 6.748 1.00 0.00 H new ATOM 0 HG11 VAL A 717 61.899 -6.254 8.172 1.00 0.00 H new ATOM 0 HG12 VAL A 717 62.512 -4.778 8.954 1.00 0.00 H new ATOM 0 HG13 VAL A 717 60.974 -5.495 9.489 1.00 0.00 H new ATOM 0 HG21 VAL A 717 59.891 -6.146 6.691 1.00 0.00 H new ATOM 0 HG22 VAL A 717 58.957 -5.383 7.999 1.00 0.00 H new ATOM 0 HG23 VAL A 717 59.072 -4.591 6.409 1.00 0.00 H new ATOM 525 N ILE A 718 62.459 -1.746 8.100 1.00 0.00 N ATOM 526 CA ILE A 718 63.653 -1.080 8.608 1.00 0.00 C ATOM 527 C ILE A 718 63.269 0.083 9.520 1.00 0.00 C ATOM 528 O ILE A 718 63.996 0.409 10.459 1.00 0.00 O ATOM 529 CB ILE A 718 64.503 -0.570 7.435 1.00 0.00 C ATOM 530 CG1 ILE A 718 65.193 -1.754 6.749 1.00 0.00 C ATOM 531 CG2 ILE A 718 65.565 0.410 7.949 1.00 0.00 C ATOM 532 CD1 ILE A 718 65.660 -1.340 5.351 1.00 0.00 C ATOM 0 H ILE A 718 62.288 -1.607 7.104 1.00 0.00 H new ATOM 0 HA ILE A 718 64.234 -1.797 9.187 1.00 0.00 H new ATOM 0 HB ILE A 718 63.857 -0.059 6.721 1.00 0.00 H new ATOM 0 HG12 ILE A 718 66.044 -2.086 7.344 1.00 0.00 H new ATOM 0 HG13 ILE A 718 64.506 -2.597 6.678 1.00 0.00 H new ATOM 0 HG21 ILE A 718 66.165 0.768 7.112 1.00 0.00 H new ATOM 0 HG22 ILE A 718 65.076 1.255 8.433 1.00 0.00 H new ATOM 0 HG23 ILE A 718 66.210 -0.096 8.667 1.00 0.00 H new ATOM 0 HD11 ILE A 718 66.150 -2.184 4.866 1.00 0.00 H new ATOM 0 HD12 ILE A 718 64.800 -1.030 4.757 1.00 0.00 H new ATOM 0 HD13 ILE A 718 66.363 -0.511 5.433 1.00 0.00 H new ATOM 544 N THR A 719 62.087 0.649 9.288 1.00 0.00 N ATOM 545 CA THR A 719 61.552 1.676 10.177 1.00 0.00 C ATOM 546 C THR A 719 60.976 1.047 11.443 1.00 0.00 C ATOM 547 O THR A 719 60.937 1.680 12.499 1.00 0.00 O ATOM 548 CB THR A 719 60.456 2.480 9.462 1.00 0.00 C ATOM 549 OG1 THR A 719 60.293 1.995 8.137 1.00 0.00 O ATOM 550 CG2 THR A 719 60.851 3.958 9.415 1.00 0.00 C ATOM 0 H THR A 719 61.486 0.416 8.498 1.00 0.00 H new ATOM 0 HA THR A 719 62.368 2.343 10.453 1.00 0.00 H new ATOM 0 HB THR A 719 59.518 2.370 10.007 1.00 0.00 H new ATOM 0 HG1 THR A 719 59.592 2.509 7.684 1.00 0.00 H new ATOM 0 HG21 THR A 719 60.072 4.527 8.907 1.00 0.00 H new ATOM 0 HG22 THR A 719 60.972 4.335 10.431 1.00 0.00 H new ATOM 0 HG23 THR A 719 61.791 4.066 8.874 1.00 0.00 H new ATOM 558 N LEU A 720 60.558 -0.213 11.335 1.00 0.00 N ATOM 559 CA LEU A 720 59.852 -0.873 12.429 1.00 0.00 C ATOM 560 C LEU A 720 60.800 -1.149 13.593 1.00 0.00 C ATOM 561 O LEU A 720 60.373 -1.214 14.746 1.00 0.00 O ATOM 562 CB LEU A 720 59.243 -2.191 11.939 1.00 0.00 C ATOM 563 CG LEU A 720 57.835 -2.357 12.523 1.00 0.00 C ATOM 564 CD1 LEU A 720 56.841 -1.506 11.722 1.00 0.00 C ATOM 565 CD2 LEU A 720 57.422 -3.831 12.454 1.00 0.00 C ATOM 0 H LEU A 720 60.695 -0.793 10.507 1.00 0.00 H new ATOM 0 HA LEU A 720 59.057 -0.211 12.774 1.00 0.00 H new ATOM 0 HB2 LEU A 720 59.199 -2.200 10.850 1.00 0.00 H new ATOM 0 HB3 LEU A 720 59.873 -3.028 12.240 1.00 0.00 H new ATOM 0 HG LEU A 720 57.834 -2.029 13.563 1.00 0.00 H new ATOM 0 HD11 LEU A 720 55.841 -1.626 12.139 1.00 0.00 H new ATOM 0 HD12 LEU A 720 57.134 -0.457 11.776 1.00 0.00 H new ATOM 0 HD13 LEU A 720 56.841 -1.830 10.681 1.00 0.00 H new ATOM 0 HD21 LEU A 720 56.421 -3.948 12.869 1.00 0.00 H new ATOM 0 HD22 LEU A 720 57.425 -4.161 11.415 1.00 0.00 H new ATOM 0 HD23 LEU A 720 58.126 -4.433 13.028 1.00 0.00 H new ATOM 577 N VAL A 721 62.100 -1.170 13.297 1.00 0.00 N ATOM 578 CA VAL A 721 63.109 -1.373 14.334 1.00 0.00 C ATOM 579 C VAL A 721 63.142 -0.180 15.286 1.00 0.00 C ATOM 580 O VAL A 721 63.314 -0.352 16.493 1.00 0.00 O ATOM 581 CB VAL A 721 64.492 -1.567 13.695 1.00 0.00 C ATOM 582 CG1 VAL A 721 64.388 -2.554 12.527 1.00 0.00 C ATOM 583 CG2 VAL A 721 65.025 -0.224 13.183 1.00 0.00 C ATOM 0 H VAL A 721 62.476 -1.050 12.356 1.00 0.00 H new ATOM 0 HA VAL A 721 62.848 -2.267 14.900 1.00 0.00 H new ATOM 0 HB VAL A 721 65.177 -1.962 14.445 1.00 0.00 H new ATOM 0 HG11 VAL A 721 65.371 -2.689 12.076 1.00 0.00 H new ATOM 0 HG12 VAL A 721 64.022 -3.513 12.893 1.00 0.00 H new ATOM 0 HG13 VAL A 721 63.697 -2.163 11.780 1.00 0.00 H new ATOM 0 HG21 VAL A 721 66.006 -0.370 12.731 1.00 0.00 H new ATOM 0 HG22 VAL A 721 64.339 0.180 12.438 1.00 0.00 H new ATOM 0 HG23 VAL A 721 65.109 0.475 14.015 1.00 0.00 H new ATOM 593 N MET A 722 62.739 0.979 14.772 1.00 0.00 N ATOM 594 CA MET A 722 62.751 2.206 15.562 1.00 0.00 C ATOM 595 C MET A 722 61.673 2.157 16.637 1.00 0.00 C ATOM 596 O MET A 722 61.912 2.535 17.785 1.00 0.00 O ATOM 597 CB MET A 722 62.511 3.412 14.648 1.00 0.00 C ATOM 598 CG MET A 722 63.176 4.653 15.248 1.00 0.00 C ATOM 599 SD MET A 722 64.917 4.700 14.753 1.00 0.00 S ATOM 600 CE MET A 722 65.361 6.231 15.614 1.00 0.00 C ATOM 0 H MET A 722 62.402 1.094 13.816 1.00 0.00 H new ATOM 0 HA MET A 722 63.724 2.302 16.044 1.00 0.00 H new ATOM 0 HB2 MET A 722 62.916 3.215 13.655 1.00 0.00 H new ATOM 0 HB3 MET A 722 61.441 3.583 14.528 1.00 0.00 H new ATOM 0 HG2 MET A 722 62.665 5.554 14.907 1.00 0.00 H new ATOM 0 HG3 MET A 722 63.096 4.633 16.335 1.00 0.00 H new ATOM 0 HE1 MET A 722 66.414 6.454 15.441 1.00 0.00 H new ATOM 0 HE2 MET A 722 64.750 7.051 15.237 1.00 0.00 H new ATOM 0 HE3 MET A 722 65.187 6.111 16.683 1.00 0.00 H new ATOM 610 N LEU A 723 60.532 1.572 16.286 1.00 0.00 N ATOM 611 CA LEU A 723 59.461 1.355 17.251 1.00 0.00 C ATOM 612 C LEU A 723 59.783 0.169 18.154 1.00 0.00 C ATOM 613 O LEU A 723 59.663 0.266 19.377 1.00 0.00 O ATOM 614 CB LEU A 723 58.143 1.101 16.515 1.00 0.00 C ATOM 615 CG LEU A 723 57.817 2.294 15.611 1.00 0.00 C ATOM 616 CD1 LEU A 723 56.577 1.969 14.776 1.00 0.00 C ATOM 617 CD2 LEU A 723 57.542 3.535 16.468 1.00 0.00 C ATOM 0 H LEU A 723 60.326 1.241 15.343 1.00 0.00 H new ATOM 0 HA LEU A 723 59.366 2.248 17.869 1.00 0.00 H new ATOM 0 HB2 LEU A 723 58.218 0.191 15.919 1.00 0.00 H new ATOM 0 HB3 LEU A 723 57.338 0.947 17.234 1.00 0.00 H new ATOM 0 HG LEU A 723 58.664 2.492 14.954 1.00 0.00 H new ATOM 0 HD11 LEU A 723 56.341 2.815 14.131 1.00 0.00 H new ATOM 0 HD12 LEU A 723 56.771 1.089 14.163 1.00 0.00 H new ATOM 0 HD13 LEU A 723 55.734 1.771 15.438 1.00 0.00 H new ATOM 0 HD21 LEU A 723 57.311 4.381 15.820 1.00 0.00 H new ATOM 0 HD22 LEU A 723 56.696 3.341 17.128 1.00 0.00 H new ATOM 0 HD23 LEU A 723 58.423 3.767 17.066 1.00 0.00 H new ATOM 629 N LYS A 724 60.394 -0.863 17.567 1.00 0.00 N ATOM 630 CA LYS A 724 60.666 -2.103 18.293 1.00 0.00 C ATOM 631 C LYS A 724 59.375 -2.684 18.873 1.00 0.00 C ATOM 632 O LYS A 724 58.279 -2.334 18.433 1.00 0.00 O ATOM 633 CB LYS A 724 61.672 -1.838 19.423 1.00 0.00 C ATOM 634 CG LYS A 724 62.739 -2.938 19.438 1.00 0.00 C ATOM 635 CD LYS A 724 63.635 -2.761 20.666 1.00 0.00 C ATOM 636 CE LYS A 724 64.806 -3.748 20.598 1.00 0.00 C ATOM 637 NZ LYS A 724 64.965 -4.422 21.917 1.00 0.00 N1+ ATOM 0 H LYS A 724 60.708 -0.864 16.596 1.00 0.00 H new ATOM 0 HA LYS A 724 61.089 -2.826 17.595 1.00 0.00 H new ATOM 0 HB2 LYS A 724 62.142 -0.865 19.283 1.00 0.00 H new ATOM 0 HB3 LYS A 724 61.155 -1.807 20.382 1.00 0.00 H new ATOM 0 HG2 LYS A 724 62.265 -3.919 19.459 1.00 0.00 H new ATOM 0 HG3 LYS A 724 63.337 -2.892 18.528 1.00 0.00 H new ATOM 0 HD2 LYS A 724 64.011 -1.739 20.710 1.00 0.00 H new ATOM 0 HD3 LYS A 724 63.058 -2.928 21.576 1.00 0.00 H new ATOM 0 HE2 LYS A 724 64.627 -4.489 19.819 1.00 0.00 H new ATOM 0 HE3 LYS A 724 65.724 -3.222 20.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 724 65.759 -5.092 21.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 724 65.155 -3.709 22.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 724 64.092 -4.936 22.152 1.00 0.00 H new ATOM 651 N LYS A 725 59.519 -3.707 19.713 1.00 0.00 N ATOM 652 CA LYS A 725 58.365 -4.335 20.349 1.00 0.00 C ATOM 653 C LYS A 725 58.608 -4.508 21.845 1.00 0.00 C ATOM 654 O LYS A 725 59.750 -4.449 22.304 1.00 0.00 O ATOM 655 CB LYS A 725 58.093 -5.705 19.715 1.00 0.00 C ATOM 656 CG LYS A 725 58.066 -5.574 18.188 1.00 0.00 C ATOM 657 CD LYS A 725 57.266 -6.733 17.587 1.00 0.00 C ATOM 658 CE LYS A 725 57.775 -7.034 16.173 1.00 0.00 C ATOM 659 NZ LYS A 725 57.871 -5.766 15.395 1.00 0.00 N1+ ATOM 0 H LYS A 725 60.418 -4.116 19.967 1.00 0.00 H new ATOM 0 HA LYS A 725 57.499 -3.689 20.201 1.00 0.00 H new ATOM 0 HB2 LYS A 725 58.864 -6.414 20.015 1.00 0.00 H new ATOM 0 HB3 LYS A 725 57.142 -6.099 20.072 1.00 0.00 H new ATOM 0 HG2 LYS A 725 57.617 -4.623 17.902 1.00 0.00 H new ATOM 0 HG3 LYS A 725 59.083 -5.578 17.795 1.00 0.00 H new ATOM 0 HD2 LYS A 725 57.363 -7.619 18.215 1.00 0.00 H new ATOM 0 HD3 LYS A 725 56.207 -6.479 17.556 1.00 0.00 H new ATOM 0 HE2 LYS A 725 58.751 -7.517 16.222 1.00 0.00 H new ATOM 0 HE3 LYS A 725 57.100 -7.729 15.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 725 57.661 -5.956 14.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 725 57.186 -5.077 15.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 725 58.832 -5.379 15.480 1.00 0.00 H new ATOM 673 N LYS A 726 57.565 -4.923 22.556 1.00 0.00 N ATOM 674 CA LYS A 726 57.677 -5.174 23.989 1.00 0.00 C ATOM 675 C LYS A 726 58.376 -6.507 24.250 1.00 0.00 C ATOM 676 O LYS A 726 58.290 -7.430 23.440 1.00 0.00 O ATOM 677 CB LYS A 726 56.282 -5.194 24.619 1.00 0.00 C ATOM 678 CG LYS A 726 55.756 -3.760 24.750 1.00 0.00 C ATOM 679 CD LYS A 726 54.269 -3.789 25.119 1.00 0.00 C ATOM 680 CE LYS A 726 53.422 -3.782 23.844 1.00 0.00 C ATOM 681 NZ LYS A 726 51.993 -4.019 24.197 1.00 0.00 N1+ ATOM 0 H LYS A 726 56.637 -5.092 22.167 1.00 0.00 H new ATOM 0 HA LYS A 726 58.270 -4.376 24.436 1.00 0.00 H new ATOM 0 HB2 LYS A 726 55.603 -5.786 24.005 1.00 0.00 H new ATOM 0 HB3 LYS A 726 56.322 -5.669 25.599 1.00 0.00 H new ATOM 0 HG2 LYS A 726 56.320 -3.223 25.513 1.00 0.00 H new ATOM 0 HG3 LYS A 726 55.898 -3.223 23.812 1.00 0.00 H new ATOM 0 HD2 LYS A 726 54.048 -4.678 25.709 1.00 0.00 H new ATOM 0 HD3 LYS A 726 54.021 -2.926 25.737 1.00 0.00 H new ATOM 0 HE2 LYS A 726 53.527 -2.827 23.330 1.00 0.00 H new ATOM 0 HE3 LYS A 726 53.771 -4.554 23.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 726 51.416 -4.015 23.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 726 51.900 -4.941 24.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 726 51.664 -3.267 24.836 1.00 0.00 H new ATOM 695 N GLN A 727 59.185 -6.541 25.309 1.00 0.00 N ATOM 696 CA GLN A 727 59.913 -7.754 25.684 1.00 0.00 C ATOM 697 C GLN A 727 60.945 -8.120 24.619 1.00 0.00 C ATOM 698 O GLN A 727 61.045 -7.456 23.586 1.00 0.00 O ATOM 699 CB GLN A 727 58.934 -8.922 25.878 1.00 0.00 C ATOM 700 CG GLN A 727 59.401 -9.802 27.045 1.00 0.00 C ATOM 701 CD GLN A 727 58.902 -9.233 28.371 1.00 0.00 C ATOM 702 OE1 GLN A 727 58.861 -8.015 28.550 1.00 0.00 O ATOM 703 NE2 GLN A 727 58.616 -10.046 29.351 1.00 0.00 N ATOM 0 H GLN A 727 59.353 -5.743 25.922 1.00 0.00 H new ATOM 0 HA GLN A 727 60.433 -7.560 26.622 1.00 0.00 H new ATOM 0 HB2 GLN A 727 57.933 -8.540 26.076 1.00 0.00 H new ATOM 0 HB3 GLN A 727 58.874 -9.514 24.965 1.00 0.00 H new ATOM 0 HG2 GLN A 727 59.029 -10.818 26.915 1.00 0.00 H new ATOM 0 HG3 GLN A 727 60.489 -9.860 27.053 1.00 0.00 H new ATOM 0 HE21 GLN A 727 58.650 -11.055 29.203 1.00 0.00 H new ATOM 0 HE22 GLN A 727 58.359 -9.673 30.265 1.00 0.00 H new ATOM 712 N TYR A 728 61.804 -9.083 24.946 1.00 0.00 N ATOM 713 CA TYR A 728 62.870 -9.494 24.037 1.00 0.00 C ATOM 714 C TYR A 728 62.289 -10.132 22.779 1.00 0.00 C ATOM 715 O TYR A 728 62.881 -10.050 21.703 1.00 0.00 O ATOM 716 CB TYR A 728 63.796 -10.495 24.737 1.00 0.00 C ATOM 717 CG TYR A 728 65.200 -9.939 24.791 1.00 0.00 C ATOM 718 CD1 TYR A 728 65.519 -8.943 25.724 1.00 0.00 C ATOM 719 CD2 TYR A 728 66.215 -10.525 24.022 1.00 0.00 C ATOM 720 CE1 TYR A 728 66.837 -8.483 25.836 1.00 0.00 C ATOM 721 CE2 TYR A 728 67.540 -10.094 24.167 1.00 0.00 C ATOM 722 CZ TYR A 728 67.842 -9.039 25.035 1.00 0.00 C ATOM 723 OH TYR A 728 69.145 -8.599 25.158 1.00 0.00 O ATOM 0 H TYR A 728 61.783 -9.591 25.830 1.00 0.00 H new ATOM 0 HA TYR A 728 63.438 -8.609 23.752 1.00 0.00 H new ATOM 0 HB2 TYR A 728 63.435 -10.695 25.746 1.00 0.00 H new ATOM 0 HB3 TYR A 728 63.791 -11.445 24.202 1.00 0.00 H new ATOM 0 HD1 TYR A 728 64.748 -8.530 26.357 1.00 0.00 H new ATOM 0 HD2 TYR A 728 65.976 -11.308 23.318 1.00 0.00 H new ATOM 0 HE1 TYR A 728 67.078 -7.700 26.540 1.00 0.00 H new ATOM 0 HE2 TYR A 728 68.329 -10.576 23.609 1.00 0.00 H new ATOM 0 HH TYR A 728 69.716 -9.089 24.530 1.00 0.00 H new TER 733 TYR A 728