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= -0.537 X(o=-0.54,f=-0.31) USER MOD Single : A 685 HIS : no HD1:sc= -0.478 K(o=-0.48,f=-1.8) USER MOD Single : A 686 GLN : amide:sc= -0.967 K(o=-0.97,f=0) USER MOD Single : A 687 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 697 SER OG : rot -75:sc= -0.242 USER MOD Single : A 698 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 699 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 706 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 714 THR OG1 : rot 37:sc= 1.23 USER MOD Single : A 719 THR OG1 : rot 75:sc= 0.102 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+ -169:sc= -0.011 (180deg=-0.226) USER MOD Single : A 726 LYS NZ :NH3+ -142:sc= -0.46 (180deg=-1.65!) USER MOD Single : A 727 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 728 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 683 54.838 4.482 -15.365 1.00 0.00 N ATOM 2 CA VAL A 683 54.997 5.693 -14.569 1.00 0.00 C ATOM 3 C VAL A 683 55.356 5.344 -13.126 1.00 0.00 C ATOM 4 O VAL A 683 55.008 6.075 -12.197 1.00 0.00 O ATOM 5 CB VAL A 683 53.701 6.514 -14.597 1.00 0.00 C ATOM 6 CG1 VAL A 683 53.389 6.934 -16.038 1.00 0.00 C ATOM 7 CG2 VAL A 683 52.542 5.675 -14.043 1.00 0.00 C ATOM 0 HA VAL A 683 55.807 6.284 -14.998 1.00 0.00 H new ATOM 0 HB VAL A 683 53.827 7.404 -13.980 1.00 0.00 H new ATOM 0 HG11 VAL A 683 52.468 7.517 -16.056 1.00 0.00 H new ATOM 0 HG12 VAL A 683 54.209 7.538 -16.426 1.00 0.00 H new ATOM 0 HG13 VAL A 683 53.268 6.046 -16.658 1.00 0.00 H new ATOM 0 HG21 VAL A 683 51.624 6.263 -14.065 1.00 0.00 H new ATOM 0 HG22 VAL A 683 52.415 4.781 -14.654 1.00 0.00 H new ATOM 0 HG23 VAL A 683 52.762 5.384 -13.016 1.00 0.00 H new ATOM 16 N HIS A 684 56.205 4.333 -12.970 1.00 0.00 N ATOM 17 CA HIS A 684 56.539 3.818 -11.644 1.00 0.00 C ATOM 18 C HIS A 684 57.910 4.324 -11.208 1.00 0.00 C ATOM 19 O HIS A 684 58.891 4.170 -11.936 1.00 0.00 O ATOM 20 CB HIS A 684 56.534 2.281 -11.643 1.00 0.00 C ATOM 21 CG HIS A 684 56.519 1.759 -13.057 1.00 0.00 C ATOM 22 ND1 HIS A 684 57.684 1.453 -13.743 1.00 0.00 N ATOM 23 CD2 HIS A 684 55.499 1.600 -13.964 1.00 0.00 C ATOM 24 CE1 HIS A 684 57.327 0.991 -14.954 1.00 0.00 C ATOM 25 NE2 HIS A 684 56.021 1.158 -15.178 1.00 0.00 N ATOM 0 H HIS A 684 56.673 3.855 -13.740 1.00 0.00 H new ATOM 0 HA HIS A 684 55.785 4.175 -10.942 1.00 0.00 H new ATOM 0 HB2 HIS A 684 57.414 1.908 -11.119 1.00 0.00 H new ATOM 0 HB3 HIS A 684 55.662 1.913 -11.103 1.00 0.00 H new ATOM 0 HD2 HIS A 684 54.454 1.789 -13.766 1.00 0.00 H new ATOM 0 HE1 HIS A 684 58.011 0.541 -15.658 1.00 0.00 H new ATOM 0 HE2 HIS A 684 55.515 0.997 -16.049 1.00 0.00 H new ATOM 33 N HIS A 685 57.926 5.102 -10.128 1.00 0.00 N ATOM 34 CA HIS A 685 59.169 5.691 -9.634 1.00 0.00 C ATOM 35 C HIS A 685 59.286 5.506 -8.125 1.00 0.00 C ATOM 36 O HIS A 685 58.298 5.626 -7.399 1.00 0.00 O ATOM 37 CB HIS A 685 59.218 7.187 -9.970 1.00 0.00 C ATOM 38 CG HIS A 685 58.636 7.423 -11.338 1.00 0.00 C ATOM 39 ND1 HIS A 685 59.286 7.022 -12.496 1.00 0.00 N ATOM 40 CD2 HIS A 685 57.406 7.884 -11.742 1.00 0.00 C ATOM 41 CE1 HIS A 685 58.460 7.261 -13.531 1.00 0.00 C ATOM 42 NE2 HIS A 685 57.293 7.766 -13.124 1.00 0.00 N ATOM 0 H HIS A 685 57.098 5.338 -9.581 1.00 0.00 H new ATOM 0 HA HIS A 685 60.003 5.184 -10.120 1.00 0.00 H new ATOM 0 HB2 HIS A 685 58.660 7.755 -9.225 1.00 0.00 H new ATOM 0 HB3 HIS A 685 60.248 7.543 -9.937 1.00 0.00 H new ATOM 0 HD2 HIS A 685 56.643 8.278 -11.087 1.00 0.00 H new ATOM 0 HE1 HIS A 685 58.710 7.068 -14.564 1.00 0.00 H new ATOM 0 HE2 HIS A 685 56.490 8.013 -13.703 1.00 0.00 H new ATOM 50 N GLN A 686 60.522 5.373 -7.649 1.00 0.00 N ATOM 51 CA GLN A 686 60.774 5.239 -6.219 1.00 0.00 C ATOM 52 C GLN A 686 60.501 6.556 -5.499 1.00 0.00 C ATOM 53 O GLN A 686 60.761 7.634 -6.037 1.00 0.00 O ATOM 54 CB GLN A 686 62.230 4.819 -5.983 1.00 0.00 C ATOM 55 CG GLN A 686 62.305 3.298 -5.813 1.00 0.00 C ATOM 56 CD GLN A 686 63.759 2.853 -5.665 1.00 0.00 C ATOM 57 OE1 GLN A 686 64.069 1.676 -5.851 1.00 0.00 O ATOM 58 NE2 GLN A 686 64.663 3.714 -5.281 1.00 0.00 N ATOM 0 H GLN A 686 61.360 5.355 -8.230 1.00 0.00 H new ATOM 0 HA GLN A 686 60.105 4.476 -5.822 1.00 0.00 H new ATOM 0 HB2 GLN A 686 62.850 5.132 -6.823 1.00 0.00 H new ATOM 0 HB3 GLN A 686 62.623 5.314 -5.095 1.00 0.00 H new ATOM 0 HG2 GLN A 686 61.733 2.994 -4.936 1.00 0.00 H new ATOM 0 HG3 GLN A 686 61.853 2.806 -6.674 1.00 0.00 H new ATOM 0 HE21 GLN A 686 64.406 4.689 -5.127 1.00 0.00 H new ATOM 0 HE22 GLN A 686 65.626 3.411 -5.135 1.00 0.00 H new ATOM 67 N LYS A 687 60.006 6.457 -4.265 1.00 0.00 N ATOM 68 CA LYS A 687 59.661 7.640 -3.478 1.00 0.00 C ATOM 69 C LYS A 687 58.586 8.470 -4.176 1.00 0.00 C ATOM 70 O LYS A 687 58.143 8.131 -5.275 1.00 0.00 O ATOM 71 CB LYS A 687 60.909 8.504 -3.248 1.00 0.00 C ATOM 72 CG LYS A 687 61.044 8.828 -1.757 1.00 0.00 C ATOM 73 CD LYS A 687 61.484 7.571 -0.994 1.00 0.00 C ATOM 74 CE LYS A 687 60.574 7.359 0.218 1.00 0.00 C ATOM 75 NZ LYS A 687 61.044 6.174 0.990 1.00 0.00 N1+ ATOM 0 H LYS A 687 59.835 5.571 -3.790 1.00 0.00 H new ATOM 0 HA LYS A 687 59.270 7.303 -2.518 1.00 0.00 H new ATOM 0 HB2 LYS A 687 61.797 7.978 -3.598 1.00 0.00 H new ATOM 0 HB3 LYS A 687 60.837 9.426 -3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 687 61.772 9.627 -1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 687 60.093 9.189 -1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 687 61.441 6.702 -1.650 1.00 0.00 H new ATOM 0 HD3 LYS A 687 62.520 7.674 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 687 60.582 8.246 0.852 1.00 0.00 H new ATOM 0 HE3 LYS A 687 59.545 7.209 -0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 687 60.426 6.029 1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 687 61.015 5.330 0.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 687 62.019 6.335 1.313 1.00 0.00 H new ATOM 89 N LEU A 688 58.087 9.486 -3.470 1.00 0.00 N ATOM 90 CA LEU A 688 57.026 10.343 -3.999 1.00 0.00 C ATOM 91 C LEU A 688 55.675 9.630 -3.954 1.00 0.00 C ATOM 92 O LEU A 688 54.627 10.275 -4.014 1.00 0.00 O ATOM 93 CB LEU A 688 57.345 10.752 -5.444 1.00 0.00 C ATOM 94 CG LEU A 688 56.793 12.156 -5.719 1.00 0.00 C ATOM 95 CD1 LEU A 688 57.835 13.206 -5.318 1.00 0.00 C ATOM 96 CD2 LEU A 688 56.475 12.296 -7.211 1.00 0.00 C ATOM 0 H LEU A 688 58.400 9.735 -2.532 1.00 0.00 H new ATOM 0 HA LEU A 688 56.970 11.235 -3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 688 58.423 10.736 -5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 688 56.907 10.036 -6.140 1.00 0.00 H new ATOM 0 HG LEU A 688 55.884 12.308 -5.137 1.00 0.00 H new ATOM 0 HD11 LEU A 688 57.441 14.203 -5.514 1.00 0.00 H new ATOM 0 HD12 LEU A 688 58.061 13.107 -4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 688 58.745 13.055 -5.898 1.00 0.00 H new ATOM 0 HD21 LEU A 688 56.083 13.294 -7.407 1.00 0.00 H new ATOM 0 HD22 LEU A 688 57.384 12.143 -7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 688 55.732 11.551 -7.496 1.00 0.00 H new ATOM 108 N VAL A 689 55.706 8.326 -3.685 1.00 0.00 N ATOM 109 CA VAL A 689 54.477 7.537 -3.615 1.00 0.00 C ATOM 110 C VAL A 689 53.880 7.602 -2.209 1.00 0.00 C ATOM 111 O VAL A 689 52.970 6.841 -1.877 1.00 0.00 O ATOM 112 CB VAL A 689 54.760 6.073 -3.984 1.00 0.00 C ATOM 113 CG1 VAL A 689 53.508 5.453 -4.615 1.00 0.00 C ATOM 114 CG2 VAL A 689 55.922 5.998 -4.982 1.00 0.00 C ATOM 0 H VAL A 689 56.561 7.797 -3.513 1.00 0.00 H new ATOM 0 HA VAL A 689 53.763 7.954 -4.325 1.00 0.00 H new ATOM 0 HB VAL A 689 55.027 5.524 -3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 689 53.709 4.414 -4.877 1.00 0.00 H new ATOM 0 HG12 VAL A 689 52.683 5.495 -3.904 1.00 0.00 H new ATOM 0 HG13 VAL A 689 53.240 6.008 -5.514 1.00 0.00 H new ATOM 0 HG21 VAL A 689 56.115 4.956 -5.238 1.00 0.00 H new ATOM 0 HG22 VAL A 689 55.663 6.551 -5.885 1.00 0.00 H new ATOM 0 HG23 VAL A 689 56.815 6.433 -4.534 1.00 0.00 H new ATOM 124 N PHE A 690 54.430 8.482 -1.374 1.00 0.00 N ATOM 125 CA PHE A 690 53.974 8.606 0.008 1.00 0.00 C ATOM 126 C PHE A 690 52.487 8.953 0.056 1.00 0.00 C ATOM 127 O PHE A 690 51.777 8.537 0.973 1.00 0.00 O ATOM 128 CB PHE A 690 54.778 9.696 0.726 1.00 0.00 C ATOM 129 CG PHE A 690 55.537 9.087 1.883 1.00 0.00 C ATOM 130 CD1 PHE A 690 54.844 8.629 3.011 1.00 0.00 C ATOM 131 CD2 PHE A 690 56.938 9.061 1.865 1.00 0.00 C ATOM 132 CE1 PHE A 690 55.549 8.097 4.097 1.00 0.00 C ATOM 133 CE2 PHE A 690 57.643 8.559 2.965 1.00 0.00 C ATOM 134 CZ PHE A 690 56.947 8.066 4.076 1.00 0.00 C ATOM 0 H PHE A 690 55.187 9.116 -1.629 1.00 0.00 H new ATOM 0 HA PHE A 690 54.127 7.650 0.508 1.00 0.00 H new ATOM 0 HB2 PHE A 690 55.472 10.168 0.031 1.00 0.00 H new ATOM 0 HB3 PHE A 690 54.109 10.477 1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 690 53.766 8.686 3.043 1.00 0.00 H new ATOM 0 HD2 PHE A 690 57.474 9.428 1.002 1.00 0.00 H new ATOM 0 HE1 PHE A 690 55.013 7.710 4.951 1.00 0.00 H new ATOM 0 HE2 PHE A 690 58.723 8.552 2.957 1.00 0.00 H new ATOM 0 HZ PHE A 690 57.490 7.662 4.917 1.00 0.00 H new ATOM 144 N PHE A 691 51.999 9.573 -1.016 1.00 0.00 N ATOM 145 CA PHE A 691 50.577 9.881 -1.136 1.00 0.00 C ATOM 146 C PHE A 691 49.822 8.703 -1.752 1.00 0.00 C ATOM 147 O PHE A 691 48.802 8.887 -2.419 1.00 0.00 O ATOM 148 CB PHE A 691 50.394 11.130 -2.008 1.00 0.00 C ATOM 149 CG PHE A 691 49.468 12.109 -1.318 1.00 0.00 C ATOM 150 CD1 PHE A 691 48.174 11.711 -0.956 1.00 0.00 C ATOM 151 CD2 PHE A 691 49.846 13.452 -1.192 1.00 0.00 C ATOM 152 CE1 PHE A 691 47.323 12.619 -0.315 1.00 0.00 C ATOM 153 CE2 PHE A 691 48.949 14.383 -0.655 1.00 0.00 C ATOM 154 CZ PHE A 691 47.698 13.960 -0.189 1.00 0.00 C ATOM 0 H PHE A 691 52.565 9.871 -1.811 1.00 0.00 H new ATOM 0 HA PHE A 691 50.173 10.068 -0.141 1.00 0.00 H new ATOM 0 HB2 PHE A 691 51.360 11.599 -2.194 1.00 0.00 H new ATOM 0 HB3 PHE A 691 49.984 10.850 -2.978 1.00 0.00 H new ATOM 0 HD1 PHE A 691 47.835 10.708 -1.171 1.00 0.00 H new ATOM 0 HD2 PHE A 691 50.829 13.769 -1.509 1.00 0.00 H new ATOM 0 HE1 PHE A 691 46.376 12.284 0.082 1.00 0.00 H new ATOM 0 HE2 PHE A 691 49.222 15.427 -0.600 1.00 0.00 H new ATOM 0 HZ PHE A 691 47.023 14.669 0.267 1.00 0.00 H new ATOM 164 N ALA A 692 50.252 7.488 -1.413 1.00 0.00 N ATOM 165 CA ALA A 692 49.558 6.285 -1.863 1.00 0.00 C ATOM 166 C ALA A 692 48.264 6.083 -1.081 1.00 0.00 C ATOM 167 O ALA A 692 47.424 5.264 -1.456 1.00 0.00 O ATOM 168 CB ALA A 692 50.460 5.063 -1.680 1.00 0.00 C ATOM 0 H ALA A 692 51.072 7.313 -0.832 1.00 0.00 H new ATOM 0 HA ALA A 692 49.315 6.405 -2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 692 49.935 4.169 -2.018 1.00 0.00 H new ATOM 0 HB2 ALA A 692 51.371 5.192 -2.265 1.00 0.00 H new ATOM 0 HB3 ALA A 692 50.718 4.956 -0.626 1.00 0.00 H new ATOM 174 N GLU A 693 48.124 6.814 0.023 1.00 0.00 N ATOM 175 CA GLU A 693 46.954 6.678 0.883 1.00 0.00 C ATOM 176 C GLU A 693 45.676 6.982 0.104 1.00 0.00 C ATOM 177 O GLU A 693 44.713 6.215 0.158 1.00 0.00 O ATOM 178 CB GLU A 693 47.069 7.637 2.073 1.00 0.00 C ATOM 179 CG GLU A 693 46.620 6.926 3.353 1.00 0.00 C ATOM 180 CD GLU A 693 46.521 7.928 4.501 1.00 0.00 C ATOM 181 OE1 GLU A 693 45.684 8.813 4.416 1.00 0.00 O1- ATOM 182 OE2 GLU A 693 47.178 7.711 5.507 1.00 0.00 O ATOM 0 H GLU A 693 48.805 7.504 0.341 1.00 0.00 H new ATOM 0 HA GLU A 693 46.909 5.651 1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 693 48.098 7.980 2.178 1.00 0.00 H new ATOM 0 HB3 GLU A 693 46.454 8.521 1.901 1.00 0.00 H new ATOM 0 HG2 GLU A 693 45.654 6.448 3.193 1.00 0.00 H new ATOM 0 HG3 GLU A 693 47.328 6.137 3.608 1.00 0.00 H new ATOM 189 N ASP A 694 45.755 7.982 -0.770 1.00 0.00 N ATOM 190 CA ASP A 694 44.618 8.353 -1.605 1.00 0.00 C ATOM 191 C ASP A 694 44.468 7.378 -2.772 1.00 0.00 C ATOM 192 O ASP A 694 43.369 6.895 -3.049 1.00 0.00 O ATOM 193 CB ASP A 694 44.809 9.776 -2.142 1.00 0.00 C ATOM 194 CG ASP A 694 43.652 10.156 -3.065 1.00 0.00 C ATOM 195 OD1 ASP A 694 42.515 9.964 -2.666 1.00 0.00 O1- ATOM 196 OD2 ASP A 694 43.917 10.764 -4.088 1.00 0.00 O ATOM 0 H ASP A 694 46.591 8.547 -0.918 1.00 0.00 H new ATOM 0 HA ASP A 694 43.714 8.313 -0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 694 44.867 10.480 -1.312 1.00 0.00 H new ATOM 0 HB3 ASP A 694 45.752 9.844 -2.684 1.00 0.00 H new ATOM 201 N VAL A 695 45.589 7.061 -3.420 1.00 0.00 N ATOM 202 CA VAL A 695 45.578 6.147 -4.562 1.00 0.00 C ATOM 203 C VAL A 695 45.019 4.785 -4.154 1.00 0.00 C ATOM 204 O VAL A 695 44.257 4.170 -4.903 1.00 0.00 O ATOM 205 CB VAL A 695 47.002 5.977 -5.109 1.00 0.00 C ATOM 206 CG1 VAL A 695 47.010 4.899 -6.201 1.00 0.00 C ATOM 207 CG2 VAL A 695 47.487 7.303 -5.704 1.00 0.00 C ATOM 0 H VAL A 695 46.511 7.421 -3.175 1.00 0.00 H new ATOM 0 HA VAL A 695 44.939 6.570 -5.337 1.00 0.00 H new ATOM 0 HB VAL A 695 47.664 5.678 -4.296 1.00 0.00 H new ATOM 0 HG11 VAL A 695 48.022 4.780 -6.588 1.00 0.00 H new ATOM 0 HG12 VAL A 695 46.669 3.953 -5.781 1.00 0.00 H new ATOM 0 HG13 VAL A 695 46.345 5.197 -7.011 1.00 0.00 H new ATOM 0 HG21 VAL A 695 48.498 7.180 -6.092 1.00 0.00 H new ATOM 0 HG22 VAL A 695 46.822 7.603 -6.514 1.00 0.00 H new ATOM 0 HG23 VAL A 695 47.486 8.071 -4.930 1.00 0.00 H new ATOM 217 N GLY A 696 45.295 4.386 -2.915 1.00 0.00 N ATOM 218 CA GLY A 696 44.870 3.078 -2.427 1.00 0.00 C ATOM 219 C GLY A 696 43.348 2.985 -2.380 1.00 0.00 C ATOM 220 O GLY A 696 42.705 3.685 -1.598 1.00 0.00 O ATOM 0 H GLY A 696 45.808 4.946 -2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 696 45.267 2.297 -3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 696 45.280 2.905 -1.432 1.00 0.00 H new ATOM 224 N SER A 697 42.781 2.292 -3.364 1.00 0.00 N ATOM 225 CA SER A 697 41.329 2.197 -3.488 1.00 0.00 C ATOM 226 C SER A 697 40.921 0.789 -3.909 1.00 0.00 C ATOM 227 O SER A 697 40.137 0.132 -3.222 1.00 0.00 O ATOM 228 CB SER A 697 40.828 3.210 -4.523 1.00 0.00 C ATOM 229 OG SER A 697 41.368 2.895 -5.798 1.00 0.00 O ATOM 0 H SER A 697 43.301 1.790 -4.084 1.00 0.00 H new ATOM 0 HA SER A 697 40.882 2.417 -2.519 1.00 0.00 H new ATOM 0 HB2 SER A 697 39.739 3.195 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 697 41.122 4.218 -4.232 1.00 0.00 H new ATOM 0 HG SER A 697 42.313 3.154 -5.826 1.00 0.00 H new ATOM 235 N ASN A 698 41.575 0.278 -4.951 1.00 0.00 N ATOM 236 CA ASN A 698 41.263 -1.051 -5.467 1.00 0.00 C ATOM 237 C ASN A 698 41.704 -2.127 -4.479 1.00 0.00 C ATOM 238 O ASN A 698 42.864 -2.166 -4.067 1.00 0.00 O ATOM 239 CB ASN A 698 41.968 -1.267 -6.809 1.00 0.00 C ATOM 240 CG ASN A 698 41.077 -0.788 -7.949 1.00 0.00 C ATOM 241 OD1 ASN A 698 41.292 0.295 -8.494 1.00 0.00 O ATOM 242 ND2 ASN A 698 40.075 -1.530 -8.337 1.00 0.00 N ATOM 0 H ASN A 698 42.320 0.762 -5.451 1.00 0.00 H new ATOM 0 HA ASN A 698 40.184 -1.123 -5.607 1.00 0.00 H new ATOM 0 HB2 ASN A 698 42.914 -0.725 -6.824 1.00 0.00 H new ATOM 0 HB3 ASN A 698 42.203 -2.323 -6.940 1.00 0.00 H new ATOM 0 HD21 ASN A 698 39.468 -1.213 -9.093 1.00 0.00 H new ATOM 0 HD22 ASN A 698 39.899 -2.427 -7.884 1.00 0.00 H new ATOM 249 N LYS A 699 40.743 -2.924 -4.019 1.00 0.00 N ATOM 250 CA LYS A 699 41.029 -3.971 -3.044 1.00 0.00 C ATOM 251 C LYS A 699 41.731 -5.148 -3.712 1.00 0.00 C ATOM 252 O LYS A 699 42.625 -5.760 -3.126 1.00 0.00 O ATOM 253 CB LYS A 699 39.726 -4.454 -2.400 1.00 0.00 C ATOM 254 CG LYS A 699 39.061 -3.298 -1.646 1.00 0.00 C ATOM 255 CD LYS A 699 37.551 -3.539 -1.569 1.00 0.00 C ATOM 256 CE LYS A 699 36.918 -2.538 -0.598 1.00 0.00 C ATOM 257 NZ LYS A 699 35.433 -2.647 -0.670 1.00 0.00 N1+ ATOM 0 H LYS A 699 39.765 -2.865 -4.304 1.00 0.00 H new ATOM 0 HA LYS A 699 41.684 -3.558 -2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 699 39.051 -4.837 -3.166 1.00 0.00 H new ATOM 0 HB3 LYS A 699 39.931 -5.277 -1.715 1.00 0.00 H new ATOM 0 HG2 LYS A 699 39.478 -3.217 -0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 699 39.264 -2.355 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 699 37.105 -3.433 -2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 699 37.352 -4.558 -1.237 1.00 0.00 H new ATOM 0 HE2 LYS A 699 37.259 -2.736 0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 699 37.232 -1.524 -0.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 699 35.003 -1.967 -0.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 699 35.116 -2.438 -1.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 699 35.143 -3.612 -0.411 1.00 0.00 H new ATOM 271 N GLY A 700 41.243 -5.530 -4.890 1.00 0.00 N ATOM 272 CA GLY A 700 41.797 -6.676 -5.603 1.00 0.00 C ATOM 273 C GLY A 700 43.237 -6.409 -6.029 1.00 0.00 C ATOM 274 O GLY A 700 44.091 -7.292 -5.931 1.00 0.00 O ATOM 0 H GLY A 700 40.470 -5.066 -5.368 1.00 0.00 H new ATOM 0 HA2 GLY A 700 41.760 -7.559 -4.965 1.00 0.00 H new ATOM 0 HA3 GLY A 700 41.188 -6.892 -6.481 1.00 0.00 H new ATOM 278 N ALA A 701 43.539 -5.139 -6.291 1.00 0.00 N ATOM 279 CA ALA A 701 44.893 -4.739 -6.664 1.00 0.00 C ATOM 280 C ALA A 701 45.877 -5.036 -5.534 1.00 0.00 C ATOM 281 O ALA A 701 47.002 -5.467 -5.786 1.00 0.00 O ATOM 282 CB ALA A 701 44.923 -3.244 -6.988 1.00 0.00 C ATOM 0 H ALA A 701 42.867 -4.373 -6.252 1.00 0.00 H new ATOM 0 HA ALA A 701 45.189 -5.310 -7.544 1.00 0.00 H new ATOM 0 HB1 ALA A 701 45.936 -2.952 -7.265 1.00 0.00 H new ATOM 0 HB2 ALA A 701 44.246 -3.038 -7.817 1.00 0.00 H new ATOM 0 HB3 ALA A 701 44.609 -2.676 -6.113 1.00 0.00 H new ATOM 288 N ILE A 702 45.381 -4.987 -4.299 1.00 0.00 N ATOM 289 CA ILE A 702 46.239 -5.153 -3.127 1.00 0.00 C ATOM 290 C ILE A 702 46.946 -6.509 -3.163 1.00 0.00 C ATOM 291 O ILE A 702 48.137 -6.600 -2.865 1.00 0.00 O ATOM 292 CB ILE A 702 45.392 -5.020 -1.845 1.00 0.00 C ATOM 293 CG1 ILE A 702 46.205 -4.312 -0.749 1.00 0.00 C ATOM 294 CG2 ILE A 702 44.948 -6.404 -1.349 1.00 0.00 C ATOM 295 CD1 ILE A 702 47.485 -5.097 -0.444 1.00 0.00 C ATOM 0 H ILE A 702 44.396 -4.835 -4.084 1.00 0.00 H new ATOM 0 HA ILE A 702 47.002 -4.375 -3.134 1.00 0.00 H new ATOM 0 HB ILE A 702 44.506 -4.428 -2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 702 46.458 -3.302 -1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 702 45.604 -4.218 0.155 1.00 0.00 H new ATOM 0 HG21 ILE A 702 44.351 -6.292 -0.444 1.00 0.00 H new ATOM 0 HG22 ILE A 702 44.351 -6.892 -2.119 1.00 0.00 H new ATOM 0 HG23 ILE A 702 45.826 -7.012 -1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 702 48.050 -4.583 0.334 1.00 0.00 H new ATOM 0 HD12 ILE A 702 47.225 -6.099 -0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 702 48.092 -5.168 -1.347 1.00 0.00 H new ATOM 307 N ILE A 703 46.272 -7.496 -3.749 1.00 0.00 N ATOM 308 CA ILE A 703 46.850 -8.827 -3.903 1.00 0.00 C ATOM 309 C ILE A 703 48.052 -8.784 -4.844 1.00 0.00 C ATOM 310 O ILE A 703 49.140 -9.245 -4.494 1.00 0.00 O ATOM 311 CB ILE A 703 45.788 -9.787 -4.456 1.00 0.00 C ATOM 312 CG1 ILE A 703 44.745 -10.072 -3.368 1.00 0.00 C ATOM 313 CG2 ILE A 703 46.448 -11.101 -4.890 1.00 0.00 C ATOM 314 CD1 ILE A 703 43.494 -10.690 -3.998 1.00 0.00 C ATOM 0 H ILE A 703 45.328 -7.399 -4.124 1.00 0.00 H new ATOM 0 HA ILE A 703 47.187 -9.179 -2.928 1.00 0.00 H new ATOM 0 HB ILE A 703 45.303 -9.330 -5.318 1.00 0.00 H new ATOM 0 HG12 ILE A 703 45.160 -10.750 -2.622 1.00 0.00 H new ATOM 0 HG13 ILE A 703 44.484 -9.149 -2.850 1.00 0.00 H new ATOM 0 HG21 ILE A 703 45.688 -11.778 -5.281 1.00 0.00 H new ATOM 0 HG22 ILE A 703 47.187 -10.898 -5.665 1.00 0.00 H new ATOM 0 HG23 ILE A 703 46.938 -11.563 -4.033 1.00 0.00 H new ATOM 0 HD11 ILE A 703 42.756 -10.890 -3.221 1.00 0.00 H new ATOM 0 HD12 ILE A 703 43.074 -9.997 -4.727 1.00 0.00 H new ATOM 0 HD13 ILE A 703 43.760 -11.623 -4.495 1.00 0.00 H new ATOM 326 N GLY A 704 47.878 -8.123 -5.984 1.00 0.00 N ATOM 327 CA GLY A 704 48.934 -8.050 -6.988 1.00 0.00 C ATOM 328 C GLY A 704 50.020 -7.061 -6.571 1.00 0.00 C ATOM 329 O GLY A 704 51.211 -7.335 -6.726 1.00 0.00 O ATOM 0 H GLY A 704 47.020 -7.632 -6.235 1.00 0.00 H new ATOM 0 HA2 GLY A 704 49.373 -9.037 -7.132 1.00 0.00 H new ATOM 0 HA3 GLY A 704 48.510 -7.747 -7.945 1.00 0.00 H new ATOM 333 N LEU A 705 49.605 -5.957 -5.951 1.00 0.00 N ATOM 334 CA LEU A 705 50.554 -4.955 -5.472 1.00 0.00 C ATOM 335 C LEU A 705 51.462 -5.543 -4.395 1.00 0.00 C ATOM 336 O LEU A 705 52.618 -5.140 -4.264 1.00 0.00 O ATOM 337 CB LEU A 705 49.806 -3.743 -4.903 1.00 0.00 C ATOM 338 CG LEU A 705 49.055 -3.012 -6.024 1.00 0.00 C ATOM 339 CD1 LEU A 705 48.103 -1.980 -5.407 1.00 0.00 C ATOM 340 CD2 LEU A 705 50.054 -2.301 -6.944 1.00 0.00 C ATOM 0 H LEU A 705 48.626 -5.735 -5.770 1.00 0.00 H new ATOM 0 HA LEU A 705 51.166 -4.638 -6.317 1.00 0.00 H new ATOM 0 HB2 LEU A 705 49.103 -4.067 -4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 705 50.511 -3.063 -4.424 1.00 0.00 H new ATOM 0 HG LEU A 705 48.485 -3.735 -6.607 1.00 0.00 H new ATOM 0 HD11 LEU A 705 47.568 -1.459 -6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 705 47.388 -2.487 -4.759 1.00 0.00 H new ATOM 0 HD13 LEU A 705 48.676 -1.260 -4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 705 49.514 -1.784 -7.737 1.00 0.00 H new ATOM 0 HD22 LEU A 705 50.630 -1.578 -6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 705 50.730 -3.035 -7.383 1.00 0.00 H new ATOM 352 N MET A 706 50.968 -6.568 -3.698 1.00 0.00 N ATOM 353 CA MET A 706 51.737 -7.190 -2.624 1.00 0.00 C ATOM 354 C MET A 706 53.045 -7.765 -3.161 1.00 0.00 C ATOM 355 O MET A 706 54.085 -7.677 -2.507 1.00 0.00 O ATOM 356 CB MET A 706 50.921 -8.308 -1.969 1.00 0.00 C ATOM 357 CG MET A 706 51.674 -8.840 -0.745 1.00 0.00 C ATOM 358 SD MET A 706 50.629 -10.020 0.143 1.00 0.00 S ATOM 359 CE MET A 706 51.502 -11.522 -0.367 1.00 0.00 C ATOM 0 H MET A 706 50.049 -6.980 -3.857 1.00 0.00 H new ATOM 0 HA MET A 706 51.965 -6.424 -1.882 1.00 0.00 H new ATOM 0 HB2 MET A 706 49.942 -7.932 -1.672 1.00 0.00 H new ATOM 0 HB3 MET A 706 50.750 -9.114 -2.683 1.00 0.00 H new ATOM 0 HG2 MET A 706 52.601 -9.322 -1.056 1.00 0.00 H new ATOM 0 HG3 MET A 706 51.949 -8.015 -0.087 1.00 0.00 H new ATOM 0 HE1 MET A 706 51.017 -12.392 0.075 1.00 0.00 H new ATOM 0 HE2 MET A 706 51.478 -11.606 -1.454 1.00 0.00 H new ATOM 0 HE3 MET A 706 52.537 -11.473 -0.030 1.00 0.00 H new ATOM 369 N VAL A 707 53.009 -8.229 -4.408 1.00 0.00 N ATOM 370 CA VAL A 707 54.192 -8.807 -5.038 1.00 0.00 C ATOM 371 C VAL A 707 55.319 -7.779 -5.104 1.00 0.00 C ATOM 372 O VAL A 707 56.425 -8.032 -4.622 1.00 0.00 O ATOM 373 CB VAL A 707 53.848 -9.282 -6.455 1.00 0.00 C ATOM 374 CG1 VAL A 707 55.071 -9.962 -7.085 1.00 0.00 C ATOM 375 CG2 VAL A 707 52.681 -10.276 -6.396 1.00 0.00 C ATOM 0 H VAL A 707 52.178 -8.216 -4.999 1.00 0.00 H new ATOM 0 HA VAL A 707 54.523 -9.656 -4.440 1.00 0.00 H new ATOM 0 HB VAL A 707 53.562 -8.423 -7.062 1.00 0.00 H new ATOM 0 HG11 VAL A 707 54.822 -10.298 -8.092 1.00 0.00 H new ATOM 0 HG12 VAL A 707 55.897 -9.253 -7.133 1.00 0.00 H new ATOM 0 HG13 VAL A 707 55.363 -10.819 -6.478 1.00 0.00 H new ATOM 0 HG21 VAL A 707 52.438 -10.612 -7.404 1.00 0.00 H new ATOM 0 HG22 VAL A 707 52.964 -11.134 -5.786 1.00 0.00 H new ATOM 0 HG23 VAL A 707 51.810 -9.789 -5.956 1.00 0.00 H new ATOM 385 N GLY A 708 54.974 -6.567 -5.530 1.00 0.00 N ATOM 386 CA GLY A 708 55.951 -5.485 -5.613 1.00 0.00 C ATOM 387 C GLY A 708 56.082 -4.762 -4.277 1.00 0.00 C ATOM 388 O GLY A 708 56.953 -3.908 -4.108 1.00 0.00 O ATOM 0 H GLY A 708 54.031 -6.310 -5.822 1.00 0.00 H new ATOM 0 HA2 GLY A 708 56.920 -5.887 -5.909 1.00 0.00 H new ATOM 0 HA3 GLY A 708 55.650 -4.777 -6.385 1.00 0.00 H new ATOM 392 N GLY A 709 55.263 -5.166 -3.306 1.00 0.00 N ATOM 393 CA GLY A 709 55.235 -4.499 -2.009 1.00 0.00 C ATOM 394 C GLY A 709 56.334 -5.034 -1.094 1.00 0.00 C ATOM 395 O GLY A 709 56.371 -4.714 0.095 1.00 0.00 O ATOM 0 H GLY A 709 54.614 -5.948 -3.394 1.00 0.00 H new ATOM 0 HA2 GLY A 709 55.362 -3.425 -2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 709 54.262 -4.648 -1.540 1.00 0.00 H new ATOM 399 N VAL A 710 57.277 -5.769 -1.678 1.00 0.00 N ATOM 400 CA VAL A 710 58.338 -6.399 -0.900 1.00 0.00 C ATOM 401 C VAL A 710 59.404 -5.375 -0.514 1.00 0.00 C ATOM 402 O VAL A 710 59.883 -5.363 0.620 1.00 0.00 O ATOM 403 CB VAL A 710 58.976 -7.536 -1.711 1.00 0.00 C ATOM 404 CG1 VAL A 710 59.647 -6.969 -2.967 1.00 0.00 C ATOM 405 CG2 VAL A 710 60.023 -8.257 -0.853 1.00 0.00 C ATOM 0 H VAL A 710 57.328 -5.942 -2.682 1.00 0.00 H new ATOM 0 HA VAL A 710 57.903 -6.807 0.012 1.00 0.00 H new ATOM 0 HB VAL A 710 58.199 -8.241 -2.006 1.00 0.00 H new ATOM 0 HG11 VAL A 710 60.097 -7.781 -3.537 1.00 0.00 H new ATOM 0 HG12 VAL A 710 58.901 -6.464 -3.581 1.00 0.00 H new ATOM 0 HG13 VAL A 710 60.420 -6.257 -2.677 1.00 0.00 H new ATOM 0 HG21 VAL A 710 60.474 -9.063 -1.431 1.00 0.00 H new ATOM 0 HG22 VAL A 710 60.796 -7.550 -0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 710 59.544 -8.671 0.034 1.00 0.00 H new ATOM 415 N VAL A 711 59.670 -4.439 -1.423 1.00 0.00 N ATOM 416 CA VAL A 711 60.693 -3.424 -1.187 1.00 0.00 C ATOM 417 C VAL A 711 60.199 -2.394 -0.173 1.00 0.00 C ATOM 418 O VAL A 711 60.870 -2.139 0.827 1.00 0.00 O ATOM 419 CB VAL A 711 61.062 -2.725 -2.503 1.00 0.00 C ATOM 420 CG1 VAL A 711 61.646 -3.750 -3.482 1.00 0.00 C ATOM 421 CG2 VAL A 711 59.817 -2.081 -3.123 1.00 0.00 C ATOM 0 H VAL A 711 59.195 -4.363 -2.323 1.00 0.00 H new ATOM 0 HA VAL A 711 61.579 -3.915 -0.785 1.00 0.00 H new ATOM 0 HB VAL A 711 61.801 -1.951 -2.298 1.00 0.00 H new ATOM 0 HG11 VAL A 711 61.908 -3.253 -4.416 1.00 0.00 H new ATOM 0 HG12 VAL A 711 62.539 -4.200 -3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 711 60.907 -4.527 -3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 711 60.089 -1.588 -4.056 1.00 0.00 H new ATOM 0 HG22 VAL A 711 59.071 -2.850 -3.323 1.00 0.00 H new ATOM 0 HG23 VAL A 711 59.404 -1.347 -2.431 1.00 0.00 H new ATOM 431 N ILE A 712 58.925 -2.026 -0.295 1.00 0.00 N ATOM 432 CA ILE A 712 58.304 -1.113 0.659 1.00 0.00 C ATOM 433 C ILE A 712 58.215 -1.760 2.040 1.00 0.00 C ATOM 434 O ILE A 712 58.489 -1.117 3.053 1.00 0.00 O ATOM 435 CB ILE A 712 56.900 -0.727 0.169 1.00 0.00 C ATOM 436 CG1 ILE A 712 57.011 0.385 -0.887 1.00 0.00 C ATOM 437 CG2 ILE A 712 56.043 -0.241 1.347 1.00 0.00 C ATOM 438 CD1 ILE A 712 57.224 1.743 -0.205 1.00 0.00 C ATOM 0 H ILE A 712 58.307 -2.345 -1.041 1.00 0.00 H new ATOM 0 HA ILE A 712 58.918 -0.216 0.736 1.00 0.00 H new ATOM 0 HB ILE A 712 56.425 -1.602 -0.274 1.00 0.00 H new ATOM 0 HG12 ILE A 712 57.841 0.174 -1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 712 56.106 0.412 -1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 712 55.050 0.030 0.987 1.00 0.00 H new ATOM 0 HG22 ILE A 712 55.956 -1.037 2.087 1.00 0.00 H new ATOM 0 HG23 ILE A 712 56.513 0.630 1.804 1.00 0.00 H new ATOM 0 HD11 ILE A 712 57.301 2.523 -0.963 1.00 0.00 H new ATOM 0 HD12 ILE A 712 56.380 1.957 0.451 1.00 0.00 H new ATOM 0 HD13 ILE A 712 58.142 1.715 0.382 1.00 0.00 H new ATOM 450 N ALA A 713 57.951 -3.066 2.060 1.00 0.00 N ATOM 451 CA ALA A 713 57.856 -3.797 3.320 1.00 0.00 C ATOM 452 C ALA A 713 59.161 -3.687 4.103 1.00 0.00 C ATOM 453 O ALA A 713 59.194 -3.062 5.163 1.00 0.00 O ATOM 454 CB ALA A 713 57.537 -5.270 3.049 1.00 0.00 C ATOM 0 H ALA A 713 57.801 -3.634 1.226 1.00 0.00 H new ATOM 0 HA ALA A 713 57.054 -3.359 3.914 1.00 0.00 H new ATOM 0 HB1 ALA A 713 57.468 -5.807 3.995 1.00 0.00 H new ATOM 0 HB2 ALA A 713 56.588 -5.345 2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 713 58.328 -5.708 2.440 1.00 0.00 H new ATOM 460 N THR A 714 60.264 -4.027 3.438 1.00 0.00 N ATOM 461 CA THR A 714 61.576 -4.008 4.082 1.00 0.00 C ATOM 462 C THR A 714 61.933 -2.597 4.539 1.00 0.00 C ATOM 463 O THR A 714 62.431 -2.408 5.649 1.00 0.00 O ATOM 464 CB THR A 714 62.646 -4.516 3.108 1.00 0.00 C ATOM 465 OG1 THR A 714 62.298 -4.145 1.782 1.00 0.00 O ATOM 466 CG2 THR A 714 62.746 -6.041 3.199 1.00 0.00 C ATOM 0 H THR A 714 60.276 -4.317 2.460 1.00 0.00 H new ATOM 0 HA THR A 714 61.538 -4.661 4.954 1.00 0.00 H new ATOM 0 HB THR A 714 63.607 -4.074 3.370 1.00 0.00 H new ATOM 0 HG1 THR A 714 61.888 -3.255 1.788 1.00 0.00 H new ATOM 0 HG21 THR A 714 63.507 -6.398 2.505 1.00 0.00 H new ATOM 0 HG22 THR A 714 63.018 -6.328 4.215 1.00 0.00 H new ATOM 0 HG23 THR A 714 61.784 -6.485 2.942 1.00 0.00 H new ATOM 474 N VAL A 715 61.521 -1.606 3.753 1.00 0.00 N ATOM 475 CA VAL A 715 61.779 -0.209 4.095 1.00 0.00 C ATOM 476 C VAL A 715 61.067 0.163 5.391 1.00 0.00 C ATOM 477 O VAL A 715 61.707 0.548 6.369 1.00 0.00 O ATOM 478 CB VAL A 715 61.291 0.706 2.962 1.00 0.00 C ATOM 479 CG1 VAL A 715 61.496 2.172 3.360 1.00 0.00 C ATOM 480 CG2 VAL A 715 62.077 0.405 1.681 1.00 0.00 C ATOM 0 H VAL A 715 61.010 -1.742 2.881 1.00 0.00 H new ATOM 0 HA VAL A 715 62.853 -0.079 4.231 1.00 0.00 H new ATOM 0 HB VAL A 715 60.231 0.525 2.784 1.00 0.00 H new ATOM 0 HG11 VAL A 715 61.149 2.820 2.555 1.00 0.00 H new ATOM 0 HG12 VAL A 715 60.930 2.385 4.267 1.00 0.00 H new ATOM 0 HG13 VAL A 715 62.555 2.355 3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 715 61.729 1.056 0.879 1.00 0.00 H new ATOM 0 HG22 VAL A 715 63.138 0.581 1.856 1.00 0.00 H new ATOM 0 HG23 VAL A 715 61.924 -0.636 1.396 1.00 0.00 H new ATOM 490 N ILE A 716 59.771 -0.132 5.442 1.00 0.00 N ATOM 491 CA ILE A 716 58.963 0.188 6.613 1.00 0.00 C ATOM 492 C ILE A 716 59.386 -0.670 7.803 1.00 0.00 C ATOM 493 O ILE A 716 59.549 -0.163 8.915 1.00 0.00 O ATOM 494 CB ILE A 716 57.481 -0.055 6.302 1.00 0.00 C ATOM 495 CG1 ILE A 716 57.031 0.878 5.171 1.00 0.00 C ATOM 496 CG2 ILE A 716 56.638 0.214 7.556 1.00 0.00 C ATOM 497 CD1 ILE A 716 55.645 0.454 4.677 1.00 0.00 C ATOM 0 H ILE A 716 59.260 -0.591 4.688 1.00 0.00 H new ATOM 0 HA ILE A 716 59.114 1.237 6.866 1.00 0.00 H new ATOM 0 HB ILE A 716 57.345 -1.091 5.991 1.00 0.00 H new ATOM 0 HG12 ILE A 716 57.002 1.908 5.525 1.00 0.00 H new ATOM 0 HG13 ILE A 716 57.747 0.843 4.350 1.00 0.00 H new ATOM 0 HG21 ILE A 716 55.586 0.040 7.331 1.00 0.00 H new ATOM 0 HG22 ILE A 716 56.953 -0.455 8.357 1.00 0.00 H new ATOM 0 HG23 ILE A 716 56.776 1.248 7.872 1.00 0.00 H new ATOM 0 HD11 ILE A 716 55.326 1.118 3.873 1.00 0.00 H new ATOM 0 HD12 ILE A 716 55.688 -0.570 4.306 1.00 0.00 H new ATOM 0 HD13 ILE A 716 54.932 0.512 5.500 1.00 0.00 H new ATOM 509 N VAL A 717 59.731 -1.924 7.523 1.00 0.00 N ATOM 510 CA VAL A 717 60.113 -2.862 8.574 1.00 0.00 C ATOM 511 C VAL A 717 61.434 -2.439 9.212 1.00 0.00 C ATOM 512 O VAL A 717 61.626 -2.590 10.419 1.00 0.00 O ATOM 513 CB VAL A 717 60.251 -4.274 7.989 1.00 0.00 C ATOM 514 CG1 VAL A 717 60.796 -5.225 9.060 1.00 0.00 C ATOM 515 CG2 VAL A 717 58.882 -4.773 7.513 1.00 0.00 C ATOM 0 H VAL A 717 59.754 -2.313 6.580 1.00 0.00 H new ATOM 0 HA VAL A 717 59.337 -2.862 9.339 1.00 0.00 H new ATOM 0 HB VAL A 717 60.940 -4.245 7.144 1.00 0.00 H new ATOM 0 HG11 VAL A 717 60.893 -6.227 8.642 1.00 0.00 H new ATOM 0 HG12 VAL A 717 61.773 -4.875 9.394 1.00 0.00 H new ATOM 0 HG13 VAL A 717 60.110 -5.250 9.907 1.00 0.00 H new ATOM 0 HG21 VAL A 717 58.984 -5.776 7.098 1.00 0.00 H new ATOM 0 HG22 VAL A 717 58.191 -4.797 8.355 1.00 0.00 H new ATOM 0 HG23 VAL A 717 58.496 -4.101 6.746 1.00 0.00 H new ATOM 525 N ILE A 718 62.371 -1.996 8.378 1.00 0.00 N ATOM 526 CA ILE A 718 63.665 -1.525 8.866 1.00 0.00 C ATOM 527 C ILE A 718 63.489 -0.288 9.747 1.00 0.00 C ATOM 528 O ILE A 718 64.270 -0.061 10.669 1.00 0.00 O ATOM 529 CB ILE A 718 64.580 -1.196 7.677 1.00 0.00 C ATOM 530 CG1 ILE A 718 65.124 -2.499 7.078 1.00 0.00 C ATOM 531 CG2 ILE A 718 65.751 -0.323 8.142 1.00 0.00 C ATOM 532 CD1 ILE A 718 65.672 -2.232 5.672 1.00 0.00 C ATOM 0 H ILE A 718 62.260 -1.953 7.365 1.00 0.00 H new ATOM 0 HA ILE A 718 64.121 -2.314 9.464 1.00 0.00 H new ATOM 0 HB ILE A 718 64.007 -0.654 6.924 1.00 0.00 H new ATOM 0 HG12 ILE A 718 65.911 -2.903 7.715 1.00 0.00 H new ATOM 0 HG13 ILE A 718 64.334 -3.248 7.034 1.00 0.00 H new ATOM 0 HG21 ILE A 718 66.394 -0.095 7.292 1.00 0.00 H new ATOM 0 HG22 ILE A 718 65.367 0.605 8.566 1.00 0.00 H new ATOM 0 HG23 ILE A 718 66.325 -0.858 8.899 1.00 0.00 H new ATOM 0 HD11 ILE A 718 66.058 -3.160 5.250 1.00 0.00 H new ATOM 0 HD12 ILE A 718 64.873 -1.849 5.037 1.00 0.00 H new ATOM 0 HD13 ILE A 718 66.475 -1.497 5.728 1.00 0.00 H new ATOM 544 N THR A 719 62.409 0.453 9.514 1.00 0.00 N ATOM 545 CA THR A 719 62.086 1.605 10.351 1.00 0.00 C ATOM 546 C THR A 719 61.397 1.159 11.640 1.00 0.00 C ATOM 547 O THR A 719 61.443 1.858 12.654 1.00 0.00 O ATOM 548 CB THR A 719 61.172 2.571 9.588 1.00 0.00 C ATOM 549 OG1 THR A 719 61.368 2.412 8.191 1.00 0.00 O ATOM 550 CG2 THR A 719 61.503 4.015 9.980 1.00 0.00 C ATOM 0 H THR A 719 61.747 0.278 8.758 1.00 0.00 H new ATOM 0 HA THR A 719 63.016 2.113 10.607 1.00 0.00 H new ATOM 0 HB THR A 719 60.134 2.352 9.840 1.00 0.00 H new ATOM 0 HG1 THR A 719 60.938 1.584 7.892 1.00 0.00 H new ATOM 0 HG21 THR A 719 60.851 4.698 9.436 1.00 0.00 H new ATOM 0 HG22 THR A 719 61.351 4.145 11.052 1.00 0.00 H new ATOM 0 HG23 THR A 719 62.542 4.230 9.732 1.00 0.00 H new ATOM 558 N LEU A 720 60.712 0.020 11.576 1.00 0.00 N ATOM 559 CA LEU A 720 59.987 -0.504 12.732 1.00 0.00 C ATOM 560 C LEU A 720 60.948 -0.815 13.880 1.00 0.00 C ATOM 561 O LEU A 720 60.590 -0.682 15.051 1.00 0.00 O ATOM 562 CB LEU A 720 59.233 -1.784 12.333 1.00 0.00 C ATOM 563 CG LEU A 720 57.717 -1.597 12.495 1.00 0.00 C ATOM 564 CD1 LEU A 720 57.368 -1.470 13.981 1.00 0.00 C ATOM 565 CD2 LEU A 720 57.263 -0.337 11.752 1.00 0.00 C ATOM 0 H LEU A 720 60.643 -0.557 10.738 1.00 0.00 H new ATOM 0 HA LEU A 720 59.278 0.253 13.067 1.00 0.00 H new ATOM 0 HB2 LEU A 720 59.464 -2.040 11.299 1.00 0.00 H new ATOM 0 HB3 LEU A 720 59.569 -2.617 12.950 1.00 0.00 H new ATOM 0 HG LEU A 720 57.206 -2.463 12.075 1.00 0.00 H new ATOM 0 HD11 LEU A 720 56.292 -1.337 14.092 1.00 0.00 H new ATOM 0 HD12 LEU A 720 57.678 -2.373 14.506 1.00 0.00 H new ATOM 0 HD13 LEU A 720 57.885 -0.609 14.404 1.00 0.00 H new ATOM 0 HD21 LEU A 720 56.187 -0.212 11.872 1.00 0.00 H new ATOM 0 HD22 LEU A 720 57.777 0.532 12.162 1.00 0.00 H new ATOM 0 HD23 LEU A 720 57.501 -0.434 10.693 1.00 0.00 H new ATOM 577 N VAL A 721 62.195 -1.125 13.534 1.00 0.00 N ATOM 578 CA VAL A 721 63.198 -1.469 14.542 1.00 0.00 C ATOM 579 C VAL A 721 63.504 -0.263 15.425 1.00 0.00 C ATOM 580 O VAL A 721 64.078 -0.405 16.505 1.00 0.00 O ATOM 581 CB VAL A 721 64.489 -1.956 13.866 1.00 0.00 C ATOM 582 CG1 VAL A 721 64.138 -2.904 12.715 1.00 0.00 C ATOM 583 CG2 VAL A 721 65.281 -0.761 13.321 1.00 0.00 C ATOM 0 H VAL A 721 62.535 -1.146 12.572 1.00 0.00 H new ATOM 0 HA VAL A 721 62.797 -2.269 15.164 1.00 0.00 H new ATOM 0 HB VAL A 721 65.098 -2.482 14.601 1.00 0.00 H new ATOM 0 HG11 VAL A 721 65.054 -3.249 12.236 1.00 0.00 H new ATOM 0 HG12 VAL A 721 63.587 -3.760 13.104 1.00 0.00 H new ATOM 0 HG13 VAL A 721 63.523 -2.378 11.985 1.00 0.00 H new ATOM 0 HG21 VAL A 721 66.194 -1.117 12.844 1.00 0.00 H new ATOM 0 HG22 VAL A 721 64.675 -0.225 12.590 1.00 0.00 H new ATOM 0 HG23 VAL A 721 65.538 -0.090 14.141 1.00 0.00 H new ATOM 593 N MET A 722 63.203 0.929 14.914 1.00 0.00 N ATOM 594 CA MET A 722 63.468 2.158 15.654 1.00 0.00 C ATOM 595 C MET A 722 62.396 2.388 16.719 1.00 0.00 C ATOM 596 O MET A 722 62.665 3.002 17.754 1.00 0.00 O ATOM 597 CB MET A 722 63.502 3.351 14.697 1.00 0.00 C ATOM 598 CG MET A 722 64.519 3.094 13.580 1.00 0.00 C ATOM 599 SD MET A 722 65.176 4.674 12.990 1.00 0.00 S ATOM 600 CE MET A 722 66.544 4.003 12.013 1.00 0.00 C ATOM 0 H MET A 722 62.779 1.068 13.997 1.00 0.00 H new ATOM 0 HA MET A 722 64.436 2.059 16.145 1.00 0.00 H new ATOM 0 HB2 MET A 722 62.513 3.514 14.270 1.00 0.00 H new ATOM 0 HB3 MET A 722 63.767 4.257 15.241 1.00 0.00 H new ATOM 0 HG2 MET A 722 65.330 2.465 13.949 1.00 0.00 H new ATOM 0 HG3 MET A 722 64.046 2.555 12.759 1.00 0.00 H new ATOM 0 HE1 MET A 722 67.096 4.821 11.550 1.00 0.00 H new ATOM 0 HE2 MET A 722 67.212 3.437 12.663 1.00 0.00 H new ATOM 0 HE3 MET A 722 66.150 3.346 11.237 1.00 0.00 H new ATOM 610 N LEU A 723 61.224 1.783 16.521 1.00 0.00 N ATOM 611 CA LEU A 723 60.154 1.861 17.512 1.00 0.00 C ATOM 612 C LEU A 723 60.516 1.064 18.766 1.00 0.00 C ATOM 613 O LEU A 723 59.745 1.026 19.728 1.00 0.00 O ATOM 614 CB LEU A 723 58.843 1.319 16.926 1.00 0.00 C ATOM 615 CG LEU A 723 58.398 2.185 15.738 1.00 0.00 C ATOM 616 CD1 LEU A 723 57.141 1.574 15.092 1.00 0.00 C ATOM 617 CD2 LEU A 723 58.091 3.609 16.223 1.00 0.00 C ATOM 0 H LEU A 723 60.994 1.238 15.690 1.00 0.00 H new ATOM 0 HA LEU A 723 60.024 2.909 17.783 1.00 0.00 H new ATOM 0 HB2 LEU A 723 58.979 0.287 16.603 1.00 0.00 H new ATOM 0 HB3 LEU A 723 58.068 1.313 17.692 1.00 0.00 H new ATOM 0 HG LEU A 723 59.199 2.222 15.000 1.00 0.00 H new ATOM 0 HD11 LEU A 723 56.828 2.191 14.250 1.00 0.00 H new ATOM 0 HD12 LEU A 723 57.365 0.567 14.741 1.00 0.00 H new ATOM 0 HD13 LEU A 723 56.338 1.531 15.828 1.00 0.00 H new ATOM 0 HD21 LEU A 723 57.776 4.221 15.378 1.00 0.00 H new ATOM 0 HD22 LEU A 723 57.293 3.577 16.965 1.00 0.00 H new ATOM 0 HD23 LEU A 723 58.986 4.042 16.670 1.00 0.00 H new ATOM 629 N LYS A 724 61.657 0.375 18.729 1.00 0.00 N ATOM 630 CA LYS A 724 62.114 -0.400 19.882 1.00 0.00 C ATOM 631 C LYS A 724 62.691 0.523 20.955 1.00 0.00 C ATOM 632 O LYS A 724 63.698 0.199 21.588 1.00 0.00 O ATOM 633 CB LYS A 724 63.180 -1.414 19.450 1.00 0.00 C ATOM 634 CG LYS A 724 62.571 -2.429 18.474 1.00 0.00 C ATOM 635 CD LYS A 724 62.356 -3.769 19.186 1.00 0.00 C ATOM 636 CE LYS A 724 61.734 -4.774 18.212 1.00 0.00 C ATOM 637 NZ LYS A 724 61.663 -6.117 18.854 1.00 0.00 N1+ ATOM 0 H LYS A 724 62.277 0.338 17.920 1.00 0.00 H new ATOM 0 HA LYS A 724 61.258 -0.932 20.297 1.00 0.00 H new ATOM 0 HB2 LYS A 724 64.015 -0.897 18.977 1.00 0.00 H new ATOM 0 HB3 LYS A 724 63.578 -1.930 20.323 1.00 0.00 H new ATOM 0 HG2 LYS A 724 61.622 -2.054 18.090 1.00 0.00 H new ATOM 0 HG3 LYS A 724 63.231 -2.564 17.617 1.00 0.00 H new ATOM 0 HD2 LYS A 724 63.306 -4.150 19.560 1.00 0.00 H new ATOM 0 HD3 LYS A 724 61.705 -3.633 20.049 1.00 0.00 H new ATOM 0 HE2 LYS A 724 60.736 -4.445 17.923 1.00 0.00 H new ATOM 0 HE3 LYS A 724 62.329 -4.827 17.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 724 61.240 -6.797 18.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 724 62.621 -6.431 19.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 724 61.078 -6.061 19.712 1.00 0.00 H new ATOM 651 N LYS A 725 61.975 1.609 21.242 1.00 0.00 N ATOM 652 CA LYS A 725 62.403 2.558 22.265 1.00 0.00 C ATOM 653 C LYS A 725 61.192 3.146 22.983 1.00 0.00 C ATOM 654 O LYS A 725 60.633 4.153 22.548 1.00 0.00 O ATOM 655 CB LYS A 725 63.221 3.688 21.628 1.00 0.00 C ATOM 656 CG LYS A 725 64.666 3.223 21.415 1.00 0.00 C ATOM 657 CD LYS A 725 65.479 4.352 20.770 1.00 0.00 C ATOM 658 CE LYS A 725 66.851 3.821 20.345 1.00 0.00 C ATOM 659 NZ LYS A 725 67.612 3.375 21.547 1.00 0.00 N1+ ATOM 0 H LYS A 725 61.098 1.852 20.781 1.00 0.00 H new ATOM 0 HA LYS A 725 63.023 2.029 22.989 1.00 0.00 H new ATOM 0 HB2 LYS A 725 62.778 3.978 20.675 1.00 0.00 H new ATOM 0 HB3 LYS A 725 63.203 4.569 22.269 1.00 0.00 H new ATOM 0 HG2 LYS A 725 65.112 2.939 22.368 1.00 0.00 H new ATOM 0 HG3 LYS A 725 64.684 2.338 20.778 1.00 0.00 H new ATOM 0 HD2 LYS A 725 64.947 4.748 19.905 1.00 0.00 H new ATOM 0 HD3 LYS A 725 65.599 5.175 21.474 1.00 0.00 H new ATOM 0 HE2 LYS A 725 66.731 2.990 19.650 1.00 0.00 H new ATOM 0 HE3 LYS A 725 67.406 4.598 19.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 725 68.601 3.192 21.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 725 67.580 4.118 22.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 725 67.187 2.504 21.923 1.00 0.00 H new ATOM 673 N LYS A 726 60.679 2.399 23.957 1.00 0.00 N ATOM 674 CA LYS A 726 59.523 2.848 24.729 1.00 0.00 C ATOM 675 C LYS A 726 59.933 3.910 25.745 1.00 0.00 C ATOM 676 O LYS A 726 60.908 3.734 26.479 1.00 0.00 O ATOM 677 CB LYS A 726 58.880 1.661 25.456 1.00 0.00 C ATOM 678 CG LYS A 726 59.967 0.779 26.087 1.00 0.00 C ATOM 679 CD LYS A 726 59.566 0.407 27.519 1.00 0.00 C ATOM 680 CE LYS A 726 58.258 -0.393 27.499 1.00 0.00 C ATOM 681 NZ LYS A 726 57.127 0.492 27.901 1.00 0.00 N1+ ATOM 0 H LYS A 726 61.042 1.486 24.230 1.00 0.00 H new ATOM 0 HA LYS A 726 58.800 3.283 24.039 1.00 0.00 H new ATOM 0 HB2 LYS A 726 58.200 2.022 26.228 1.00 0.00 H new ATOM 0 HB3 LYS A 726 58.285 1.074 24.756 1.00 0.00 H new ATOM 0 HG2 LYS A 726 60.107 -0.124 25.492 1.00 0.00 H new ATOM 0 HG3 LYS A 726 60.920 1.308 26.092 1.00 0.00 H new ATOM 0 HD2 LYS A 726 60.356 -0.181 27.987 1.00 0.00 H new ATOM 0 HD3 LYS A 726 59.443 1.309 28.118 1.00 0.00 H new ATOM 0 HE2 LYS A 726 58.081 -0.796 26.502 1.00 0.00 H new ATOM 0 HE3 LYS A 726 58.328 -1.242 28.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 726 56.457 -0.045 28.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 726 57.494 1.299 28.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 726 56.640 0.841 27.051 1.00 0.00 H new ATOM 695 N GLN A 727 59.285 5.071 25.664 1.00 0.00 N ATOM 696 CA GLN A 727 59.608 6.188 26.547 1.00 0.00 C ATOM 697 C GLN A 727 58.334 6.881 27.018 1.00 0.00 C ATOM 698 O GLN A 727 57.333 6.914 26.300 1.00 0.00 O ATOM 699 CB GLN A 727 60.497 7.197 25.811 1.00 0.00 C ATOM 700 CG GLN A 727 61.704 6.475 25.205 1.00 0.00 C ATOM 701 CD GLN A 727 62.649 7.486 24.563 1.00 0.00 C ATOM 702 OE1 GLN A 727 63.567 7.981 25.219 1.00 0.00 O ATOM 703 NE2 GLN A 727 62.491 7.809 23.309 1.00 0.00 N ATOM 0 H GLN A 727 58.536 5.261 24.998 1.00 0.00 H new ATOM 0 HA GLN A 727 60.141 5.799 27.415 1.00 0.00 H new ATOM 0 HB2 GLN A 727 59.927 7.694 25.026 1.00 0.00 H new ATOM 0 HB3 GLN A 727 60.833 7.971 26.501 1.00 0.00 H new ATOM 0 HG2 GLN A 727 62.229 5.915 25.979 1.00 0.00 H new ATOM 0 HG3 GLN A 727 61.370 5.753 24.460 1.00 0.00 H new ATOM 0 HE21 GLN A 727 61.730 7.398 22.768 1.00 0.00 H new ATOM 0 HE22 GLN A 727 63.128 8.473 22.869 1.00 0.00 H new ATOM 712 N TYR A 728 58.384 7.440 28.224 1.00 0.00 N ATOM 713 CA TYR A 728 57.232 8.131 28.794 1.00 0.00 C ATOM 714 C TYR A 728 57.682 9.403 29.509 1.00 0.00 C ATOM 715 O TYR A 728 57.009 10.433 29.449 1.00 0.00 O ATOM 716 CB TYR A 728 56.501 7.198 29.774 1.00 0.00 C ATOM 717 CG TYR A 728 55.817 8.005 30.858 1.00 0.00 C ATOM 718 CD1 TYR A 728 54.562 8.579 30.620 1.00 0.00 C ATOM 719 CD2 TYR A 728 56.432 8.161 32.106 1.00 0.00 C ATOM 720 CE1 TYR A 728 53.963 9.380 31.599 1.00 0.00 C ATOM 721 CE2 TYR A 728 55.851 8.990 33.071 1.00 0.00 C ATOM 722 CZ TYR A 728 54.605 9.579 32.827 1.00 0.00 C ATOM 723 OH TYR A 728 54.005 10.352 33.800 1.00 0.00 O ATOM 0 H TYR A 728 59.209 7.428 28.824 1.00 0.00 H new ATOM 0 HA TYR A 728 56.549 8.408 27.992 1.00 0.00 H new ATOM 0 HB2 TYR A 728 55.765 6.600 29.237 1.00 0.00 H new ATOM 0 HB3 TYR A 728 57.210 6.502 30.222 1.00 0.00 H new ATOM 0 HD1 TYR A 728 54.057 8.404 29.682 1.00 0.00 H new ATOM 0 HD2 TYR A 728 57.354 7.642 32.323 1.00 0.00 H new ATOM 0 HE1 TYR A 728 53.007 9.844 31.407 1.00 0.00 H new ATOM 0 HE2 TYR A 728 56.363 9.175 34.004 1.00 0.00 H new ATOM 0 HH TYR A 728 54.582 10.388 34.591 1.00 0.00 H new TER 733 TYR A 728