USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=8 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 Set 1.1: A 697 SER OG : rot 180:sc= -0.346 USER MOD Set 1.2: A 698 ASN : amide:sc= -0.889 K(o=-1.2,f=-1.8) USER MOD Single : A 684 HIS : no HD1:sc= -1.14 K(o=-1.1,f=-3.4!) USER MOD Single : A 685 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.52) USER MOD Single : A 686 GLN : amide:sc= -0.0541 X(o=-0.054,f=-0.077) USER MOD Single : A 687 LYS NZ :NH3+ 159:sc= -0.0111 (180deg=-0.153) USER MOD Single : A 699 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0419) USER MOD Single : A 706 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 714 THR OG1 : rot -28:sc= 0.768 USER MOD Single : A 719 THR OG1 : rot 180:sc= 0.0438 USER MOD Single : A 722 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 724 LYS NZ :NH3+ 159:sc=-0.00409 (180deg=-0.214) USER MOD Single : A 725 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0526) USER MOD Single : A 726 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 727 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 728 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 683 39.140 4.237 13.356 1.00 0.00 N ATOM 2 CA VAL A 683 39.628 3.257 12.392 1.00 0.00 C ATOM 3 C VAL A 683 40.151 3.952 11.137 1.00 0.00 C ATOM 4 O VAL A 683 41.145 3.522 10.550 1.00 0.00 O ATOM 5 CB VAL A 683 38.501 2.284 12.021 1.00 0.00 C ATOM 6 CG1 VAL A 683 37.382 3.036 11.292 1.00 0.00 C ATOM 7 CG2 VAL A 683 39.051 1.177 11.117 1.00 0.00 C ATOM 0 HA VAL A 683 40.448 2.701 12.847 1.00 0.00 H new ATOM 0 HB VAL A 683 38.099 1.840 12.932 1.00 0.00 H new ATOM 0 HG11 VAL A 683 36.585 2.339 11.031 1.00 0.00 H new ATOM 0 HG12 VAL A 683 36.984 3.816 11.942 1.00 0.00 H new ATOM 0 HG13 VAL A 683 37.780 3.489 10.384 1.00 0.00 H new ATOM 0 HG21 VAL A 683 38.248 0.488 10.856 1.00 0.00 H new ATOM 0 HG22 VAL A 683 39.460 1.619 10.208 1.00 0.00 H new ATOM 0 HG23 VAL A 683 39.837 0.635 11.643 1.00 0.00 H new ATOM 16 N HIS A 684 39.564 5.105 10.819 1.00 0.00 N ATOM 17 CA HIS A 684 39.953 5.852 9.626 1.00 0.00 C ATOM 18 C HIS A 684 39.873 4.962 8.383 1.00 0.00 C ATOM 19 O HIS A 684 38.973 4.128 8.271 1.00 0.00 O ATOM 20 CB HIS A 684 41.378 6.392 9.794 1.00 0.00 C ATOM 21 CG HIS A 684 41.518 7.691 9.046 1.00 0.00 C ATOM 22 ND1 HIS A 684 40.718 8.010 7.960 1.00 0.00 N ATOM 23 CD2 HIS A 684 42.402 8.733 9.175 1.00 0.00 C ATOM 24 CE1 HIS A 684 41.223 9.121 7.399 1.00 0.00 C ATOM 25 NE2 HIS A 684 42.229 9.624 8.119 1.00 0.00 N ATOM 0 H HIS A 684 38.822 5.539 11.368 1.00 0.00 H new ATOM 0 HA HIS A 684 39.264 6.687 9.497 1.00 0.00 H new ATOM 0 HB2 HIS A 684 41.598 6.544 10.851 1.00 0.00 H new ATOM 0 HB3 HIS A 684 42.099 5.666 9.420 1.00 0.00 H new ATOM 0 HD2 HIS A 684 43.121 8.845 9.973 1.00 0.00 H new ATOM 0 HE1 HIS A 684 40.860 9.554 6.479 1.00 0.00 H new ATOM 0 HE2 HIS A 684 42.757 10.477 7.935 1.00 0.00 H new ATOM 33 N HIS A 685 40.741 5.229 7.406 1.00 0.00 N ATOM 34 CA HIS A 685 40.699 4.518 6.129 1.00 0.00 C ATOM 35 C HIS A 685 39.328 4.671 5.472 1.00 0.00 C ATOM 36 O HIS A 685 38.873 3.781 4.751 1.00 0.00 O ATOM 37 CB HIS A 685 41.011 3.032 6.343 1.00 0.00 C ATOM 38 CG HIS A 685 42.414 2.880 6.871 1.00 0.00 C ATOM 39 ND1 HIS A 685 43.359 3.888 6.756 1.00 0.00 N ATOM 40 CD2 HIS A 685 43.080 1.803 7.400 1.00 0.00 C ATOM 41 CE1 HIS A 685 44.541 3.384 7.151 1.00 0.00 C ATOM 42 NE2 HIS A 685 44.430 2.113 7.545 1.00 0.00 N ATOM 0 H HIS A 685 41.479 5.930 7.475 1.00 0.00 H new ATOM 0 HA HIS A 685 41.451 4.951 5.470 1.00 0.00 H new ATOM 0 HB2 HIS A 685 40.299 2.598 7.045 1.00 0.00 H new ATOM 0 HB3 HIS A 685 40.904 2.489 5.404 1.00 0.00 H new ATOM 0 HD2 HIS A 685 42.626 0.859 7.664 1.00 0.00 H new ATOM 0 HE1 HIS A 685 45.467 3.939 7.150 1.00 0.00 H new ATOM 0 HE2 HIS A 685 45.174 1.501 7.880 1.00 0.00 H new ATOM 50 N GLN A 686 38.744 5.858 5.612 1.00 0.00 N ATOM 51 CA GLN A 686 37.461 6.152 4.980 1.00 0.00 C ATOM 52 C GLN A 686 37.620 6.248 3.466 1.00 0.00 C ATOM 53 O GLN A 686 36.938 5.545 2.720 1.00 0.00 O ATOM 54 CB GLN A 686 36.903 7.471 5.526 1.00 0.00 C ATOM 55 CG GLN A 686 35.386 7.521 5.310 1.00 0.00 C ATOM 56 CD GLN A 686 34.675 6.722 6.399 1.00 0.00 C ATOM 57 OE1 GLN A 686 34.753 7.070 7.578 1.00 0.00 O ATOM 58 NE2 GLN A 686 33.968 5.674 6.071 1.00 0.00 N ATOM 0 H GLN A 686 39.136 6.628 6.154 1.00 0.00 H new ATOM 0 HA GLN A 686 36.767 5.343 5.208 1.00 0.00 H new ATOM 0 HB2 GLN A 686 37.132 7.562 6.588 1.00 0.00 H new ATOM 0 HB3 GLN A 686 37.379 8.313 5.024 1.00 0.00 H new ATOM 0 HG2 GLN A 686 35.043 8.555 5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 686 35.137 7.116 4.329 1.00 0.00 H new ATOM 0 HE21 GLN A 686 33.904 5.387 5.094 1.00 0.00 H new ATOM 0 HE22 GLN A 686 33.479 5.142 6.792 1.00 0.00 H new ATOM 67 N LYS A 687 38.660 6.959 3.036 1.00 0.00 N ATOM 68 CA LYS A 687 38.945 7.107 1.612 1.00 0.00 C ATOM 69 C LYS A 687 39.799 5.941 1.111 1.00 0.00 C ATOM 70 O LYS A 687 39.351 4.795 1.112 1.00 0.00 O ATOM 71 CB LYS A 687 39.673 8.431 1.363 1.00 0.00 C ATOM 72 CG LYS A 687 38.793 9.597 1.819 1.00 0.00 C ATOM 73 CD LYS A 687 39.465 10.922 1.441 1.00 0.00 C ATOM 74 CE LYS A 687 39.270 11.940 2.568 1.00 0.00 C ATOM 75 NZ LYS A 687 40.149 11.583 3.718 1.00 0.00 N1+ ATOM 0 H LYS A 687 39.317 7.440 3.651 1.00 0.00 H new ATOM 0 HA LYS A 687 38.002 7.106 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 687 40.619 8.444 1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 687 39.909 8.534 0.304 1.00 0.00 H new ATOM 0 HG2 LYS A 687 37.810 9.529 1.352 1.00 0.00 H new ATOM 0 HG3 LYS A 687 38.638 9.550 2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 687 40.528 10.763 1.261 1.00 0.00 H new ATOM 0 HD3 LYS A 687 39.039 11.305 0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 687 39.508 12.942 2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 687 38.227 11.953 2.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 687 40.296 12.421 4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 687 39.699 10.832 4.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 687 41.066 11.246 3.362 1.00 0.00 H new ATOM 89 N LEU A 688 41.012 6.253 0.642 1.00 0.00 N ATOM 90 CA LEU A 688 41.905 5.241 0.074 1.00 0.00 C ATOM 91 C LEU A 688 41.409 4.785 -1.298 1.00 0.00 C ATOM 92 O LEU A 688 42.153 4.825 -2.279 1.00 0.00 O ATOM 93 CB LEU A 688 42.010 4.032 1.015 1.00 0.00 C ATOM 94 CG LEU A 688 43.482 3.647 1.204 1.00 0.00 C ATOM 95 CD1 LEU A 688 43.587 2.537 2.255 1.00 0.00 C ATOM 96 CD2 LEU A 688 44.064 3.152 -0.125 1.00 0.00 C ATOM 0 H LEU A 688 41.396 7.198 0.645 1.00 0.00 H new ATOM 0 HA LEU A 688 42.891 5.690 -0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 688 41.560 4.270 1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 688 41.454 3.190 0.603 1.00 0.00 H new ATOM 0 HG LEU A 688 44.043 4.520 1.538 1.00 0.00 H new ATOM 0 HD11 LEU A 688 44.633 2.262 2.391 1.00 0.00 H new ATOM 0 HD12 LEU A 688 43.180 2.892 3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 688 43.023 1.666 1.922 1.00 0.00 H new ATOM 0 HD21 LEU A 688 45.110 2.880 0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 688 43.505 2.281 -0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 688 43.992 3.943 -0.871 1.00 0.00 H new ATOM 108 N VAL A 689 40.128 4.430 -1.371 1.00 0.00 N ATOM 109 CA VAL A 689 39.546 3.933 -2.615 1.00 0.00 C ATOM 110 C VAL A 689 39.466 5.046 -3.660 1.00 0.00 C ATOM 111 O VAL A 689 39.226 4.785 -4.839 1.00 0.00 O ATOM 112 CB VAL A 689 38.141 3.377 -2.347 1.00 0.00 C ATOM 113 CG1 VAL A 689 38.225 2.228 -1.335 1.00 0.00 C ATOM 114 CG2 VAL A 689 37.244 4.487 -1.787 1.00 0.00 C ATOM 0 H VAL A 689 39.476 4.477 -0.588 1.00 0.00 H new ATOM 0 HA VAL A 689 40.186 3.139 -3.000 1.00 0.00 H new ATOM 0 HB VAL A 689 37.718 3.007 -3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 689 37.226 1.835 -1.147 1.00 0.00 H new ATOM 0 HG12 VAL A 689 38.857 1.435 -1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 689 38.652 2.595 -0.402 1.00 0.00 H new ATOM 0 HG21 VAL A 689 36.247 4.089 -1.598 1.00 0.00 H new ATOM 0 HG22 VAL A 689 37.668 4.862 -0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 689 37.178 5.301 -2.509 1.00 0.00 H new ATOM 124 N PHE A 690 39.737 6.276 -3.227 1.00 0.00 N ATOM 125 CA PHE A 690 39.597 7.438 -4.098 1.00 0.00 C ATOM 126 C PHE A 690 40.677 7.435 -5.176 1.00 0.00 C ATOM 127 O PHE A 690 40.378 7.563 -6.363 1.00 0.00 O ATOM 128 CB PHE A 690 39.699 8.722 -3.269 1.00 0.00 C ATOM 129 CG PHE A 690 39.541 9.924 -4.173 1.00 0.00 C ATOM 130 CD1 PHE A 690 38.280 10.249 -4.687 1.00 0.00 C ATOM 131 CD2 PHE A 690 40.673 10.625 -4.606 1.00 0.00 C ATOM 132 CE1 PHE A 690 38.145 11.307 -5.593 1.00 0.00 C ATOM 133 CE2 PHE A 690 40.532 11.713 -5.474 1.00 0.00 C ATOM 134 CZ PHE A 690 39.267 12.054 -5.967 1.00 0.00 C ATOM 0 H PHE A 690 40.054 6.492 -2.282 1.00 0.00 H new ATOM 0 HA PHE A 690 38.621 7.393 -4.582 1.00 0.00 H new ATOM 0 HB2 PHE A 690 38.929 8.731 -2.498 1.00 0.00 H new ATOM 0 HB3 PHE A 690 40.661 8.762 -2.759 1.00 0.00 H new ATOM 0 HD1 PHE A 690 37.411 9.683 -4.384 1.00 0.00 H new ATOM 0 HD2 PHE A 690 41.655 10.326 -4.270 1.00 0.00 H new ATOM 0 HE1 PHE A 690 37.175 11.547 -6.003 1.00 0.00 H new ATOM 0 HE2 PHE A 690 41.398 12.289 -5.763 1.00 0.00 H new ATOM 0 HZ PHE A 690 39.157 12.894 -6.636 1.00 0.00 H new ATOM 144 N PHE A 691 41.935 7.453 -4.739 1.00 0.00 N ATOM 145 CA PHE A 691 43.058 7.362 -5.665 1.00 0.00 C ATOM 146 C PHE A 691 43.003 6.044 -6.437 1.00 0.00 C ATOM 147 O PHE A 691 43.397 5.981 -7.604 1.00 0.00 O ATOM 148 CB PHE A 691 44.384 7.483 -4.888 1.00 0.00 C ATOM 149 CG PHE A 691 45.179 6.197 -4.986 1.00 0.00 C ATOM 150 CD1 PHE A 691 45.023 5.200 -4.014 1.00 0.00 C ATOM 151 CD2 PHE A 691 46.118 6.033 -6.010 1.00 0.00 C ATOM 152 CE1 PHE A 691 45.733 3.998 -4.128 1.00 0.00 C ATOM 153 CE2 PHE A 691 46.791 4.815 -6.153 1.00 0.00 C ATOM 154 CZ PHE A 691 46.607 3.801 -5.205 1.00 0.00 C ATOM 0 H PHE A 691 42.199 7.529 -3.757 1.00 0.00 H new ATOM 0 HA PHE A 691 42.997 8.180 -6.383 1.00 0.00 H new ATOM 0 HB2 PHE A 691 44.971 8.311 -5.286 1.00 0.00 H new ATOM 0 HB3 PHE A 691 44.179 7.711 -3.842 1.00 0.00 H new ATOM 0 HD1 PHE A 691 44.357 5.358 -3.179 1.00 0.00 H new ATOM 0 HD2 PHE A 691 46.323 6.847 -6.690 1.00 0.00 H new ATOM 0 HE1 PHE A 691 45.607 3.223 -3.386 1.00 0.00 H new ATOM 0 HE2 PHE A 691 47.451 4.657 -6.993 1.00 0.00 H new ATOM 0 HZ PHE A 691 47.139 2.866 -5.304 1.00 0.00 H new ATOM 164 N ALA A 692 42.448 5.016 -5.800 1.00 0.00 N ATOM 165 CA ALA A 692 42.371 3.695 -6.414 1.00 0.00 C ATOM 166 C ALA A 692 41.460 3.725 -7.639 1.00 0.00 C ATOM 167 O ALA A 692 41.781 3.127 -8.666 1.00 0.00 O ATOM 168 CB ALA A 692 41.838 2.679 -5.398 1.00 0.00 C ATOM 0 H ALA A 692 42.047 5.072 -4.864 1.00 0.00 H new ATOM 0 HA ALA A 692 43.372 3.401 -6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 692 41.783 1.695 -5.863 1.00 0.00 H new ATOM 0 HB2 ALA A 692 42.508 2.638 -4.539 1.00 0.00 H new ATOM 0 HB3 ALA A 692 40.844 2.981 -5.069 1.00 0.00 H new ATOM 174 N GLU A 693 40.461 4.604 -7.597 1.00 0.00 N ATOM 175 CA GLU A 693 39.527 4.750 -8.709 1.00 0.00 C ATOM 176 C GLU A 693 40.216 5.392 -9.910 1.00 0.00 C ATOM 177 O GLU A 693 40.112 4.890 -11.030 1.00 0.00 O ATOM 178 CB GLU A 693 38.336 5.614 -8.282 1.00 0.00 C ATOM 179 CG GLU A 693 37.299 4.743 -7.570 1.00 0.00 C ATOM 180 CD GLU A 693 36.335 5.625 -6.782 1.00 0.00 C ATOM 181 OE1 GLU A 693 36.700 6.042 -5.695 1.00 0.00 O1- ATOM 182 OE2 GLU A 693 35.277 5.933 -7.311 1.00 0.00 O ATOM 0 H GLU A 693 40.279 5.223 -6.807 1.00 0.00 H new ATOM 0 HA GLU A 693 39.175 3.758 -8.993 1.00 0.00 H new ATOM 0 HB2 GLU A 693 38.672 6.412 -7.620 1.00 0.00 H new ATOM 0 HB3 GLU A 693 37.888 6.091 -9.154 1.00 0.00 H new ATOM 0 HG2 GLU A 693 36.749 4.148 -8.299 1.00 0.00 H new ATOM 0 HG3 GLU A 693 37.798 4.044 -6.899 1.00 0.00 H new ATOM 189 N ASP A 694 41.084 6.363 -9.633 1.00 0.00 N ATOM 190 CA ASP A 694 41.791 7.076 -10.696 1.00 0.00 C ATOM 191 C ASP A 694 42.723 6.130 -11.451 1.00 0.00 C ATOM 192 O ASP A 694 42.768 6.147 -12.681 1.00 0.00 O ATOM 193 CB ASP A 694 42.605 8.231 -10.098 1.00 0.00 C ATOM 194 CG ASP A 694 41.676 9.377 -9.698 1.00 0.00 C ATOM 195 OD1 ASP A 694 40.871 9.179 -8.801 1.00 0.00 O ATOM 196 OD2 ASP A 694 41.823 10.454 -10.254 1.00 0.00 O1- ATOM 0 H ASP A 694 41.314 6.673 -8.689 1.00 0.00 H new ATOM 0 HA ASP A 694 41.054 7.473 -11.394 1.00 0.00 H new ATOM 0 HB2 ASP A 694 43.160 7.882 -9.227 1.00 0.00 H new ATOM 0 HB3 ASP A 694 43.338 8.583 -10.824 1.00 0.00 H new ATOM 201 N VAL A 695 43.280 5.168 -10.724 1.00 0.00 N ATOM 202 CA VAL A 695 44.198 4.200 -11.318 1.00 0.00 C ATOM 203 C VAL A 695 43.433 2.987 -11.841 1.00 0.00 C ATOM 204 O VAL A 695 43.820 2.385 -12.842 1.00 0.00 O ATOM 205 CB VAL A 695 45.227 3.755 -10.270 1.00 0.00 C ATOM 206 CG1 VAL A 695 46.153 2.691 -10.873 1.00 0.00 C ATOM 207 CG2 VAL A 695 46.063 4.963 -9.830 1.00 0.00 C ATOM 0 H VAL A 695 43.114 5.037 -9.726 1.00 0.00 H new ATOM 0 HA VAL A 695 44.712 4.672 -12.155 1.00 0.00 H new ATOM 0 HB VAL A 695 44.705 3.336 -9.409 1.00 0.00 H new ATOM 0 HG11 VAL A 695 46.882 2.378 -10.126 1.00 0.00 H new ATOM 0 HG12 VAL A 695 45.562 1.830 -11.187 1.00 0.00 H new ATOM 0 HG13 VAL A 695 46.673 3.108 -11.735 1.00 0.00 H new ATOM 0 HG21 VAL A 695 46.794 4.648 -9.086 1.00 0.00 H new ATOM 0 HG22 VAL A 695 46.581 5.381 -10.693 1.00 0.00 H new ATOM 0 HG23 VAL A 695 45.409 5.720 -9.398 1.00 0.00 H new ATOM 217 N GLY A 696 42.270 2.730 -11.252 1.00 0.00 N ATOM 218 CA GLY A 696 41.527 1.510 -11.550 1.00 0.00 C ATOM 219 C GLY A 696 40.498 1.225 -10.461 1.00 0.00 C ATOM 220 O GLY A 696 39.420 1.821 -10.451 1.00 0.00 O ATOM 0 H GLY A 696 41.824 3.344 -10.571 1.00 0.00 H new ATOM 0 HA2 GLY A 696 41.026 1.609 -12.513 1.00 0.00 H new ATOM 0 HA3 GLY A 696 42.216 0.670 -11.634 1.00 0.00 H new ATOM 224 N SER A 697 40.921 0.481 -9.440 1.00 0.00 N ATOM 225 CA SER A 697 40.012 0.066 -8.373 1.00 0.00 C ATOM 226 C SER A 697 40.796 -0.447 -7.166 1.00 0.00 C ATOM 227 O SER A 697 42.011 -0.641 -7.238 1.00 0.00 O ATOM 228 CB SER A 697 39.075 -1.035 -8.881 1.00 0.00 C ATOM 229 OG SER A 697 38.165 -1.402 -7.852 1.00 0.00 O ATOM 0 H SER A 697 41.881 0.155 -9.329 1.00 0.00 H new ATOM 0 HA SER A 697 39.424 0.932 -8.068 1.00 0.00 H new ATOM 0 HB2 SER A 697 38.528 -0.685 -9.756 1.00 0.00 H new ATOM 0 HB3 SER A 697 39.655 -1.903 -9.194 1.00 0.00 H new ATOM 0 HG SER A 697 37.566 -2.105 -8.180 1.00 0.00 H new ATOM 235 N ASN A 698 40.083 -0.712 -6.075 1.00 0.00 N ATOM 236 CA ASN A 698 40.720 -1.184 -4.848 1.00 0.00 C ATOM 237 C ASN A 698 41.152 -2.642 -4.990 1.00 0.00 C ATOM 238 O ASN A 698 42.265 -3.001 -4.609 1.00 0.00 O ATOM 239 CB ASN A 698 39.762 -1.042 -3.656 1.00 0.00 C ATOM 240 CG ASN A 698 38.332 -0.814 -4.141 1.00 0.00 C ATOM 241 OD1 ASN A 698 37.812 0.297 -4.034 1.00 0.00 O ATOM 242 ND2 ASN A 698 37.712 -1.766 -4.786 1.00 0.00 N ATOM 0 H ASN A 698 39.070 -0.609 -6.014 1.00 0.00 H new ATOM 0 HA ASN A 698 41.603 -0.571 -4.670 1.00 0.00 H new ATOM 0 HB2 ASN A 698 39.804 -1.940 -3.040 1.00 0.00 H new ATOM 0 HB3 ASN A 698 40.076 -0.209 -3.027 1.00 0.00 H new ATOM 0 HD21 ASN A 698 36.797 -1.589 -5.201 1.00 0.00 H new ATOM 0 HD22 ASN A 698 38.143 -2.686 -4.875 1.00 0.00 H new ATOM 249 N LYS A 699 40.350 -3.426 -5.709 1.00 0.00 N ATOM 250 CA LYS A 699 40.642 -4.849 -5.887 1.00 0.00 C ATOM 251 C LYS A 699 42.017 -5.044 -6.520 1.00 0.00 C ATOM 252 O LYS A 699 42.785 -5.906 -6.088 1.00 0.00 O ATOM 253 CB LYS A 699 39.576 -5.496 -6.774 1.00 0.00 C ATOM 254 CG LYS A 699 38.186 -5.207 -6.198 1.00 0.00 C ATOM 255 CD LYS A 699 37.165 -6.166 -6.820 1.00 0.00 C ATOM 256 CE LYS A 699 35.748 -5.669 -6.518 1.00 0.00 C ATOM 257 NZ LYS A 699 35.476 -5.797 -5.059 1.00 0.00 N1+ ATOM 0 H LYS A 699 39.501 -3.105 -6.174 1.00 0.00 H new ATOM 0 HA LYS A 699 40.637 -5.323 -4.906 1.00 0.00 H new ATOM 0 HB2 LYS A 699 39.648 -5.107 -7.790 1.00 0.00 H new ATOM 0 HB3 LYS A 699 39.740 -6.572 -6.832 1.00 0.00 H new ATOM 0 HG2 LYS A 699 38.198 -5.325 -5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 699 37.903 -4.175 -6.403 1.00 0.00 H new ATOM 0 HD2 LYS A 699 37.318 -6.228 -7.897 1.00 0.00 H new ATOM 0 HD3 LYS A 699 37.303 -7.170 -6.420 1.00 0.00 H new ATOM 0 HE2 LYS A 699 35.642 -4.630 -6.828 1.00 0.00 H new ATOM 0 HE3 LYS A 699 35.020 -6.247 -7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 699 34.478 -5.573 -4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 699 35.676 -6.771 -4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 699 36.084 -5.137 -4.533 1.00 0.00 H new ATOM 271 N GLY A 700 42.400 -4.103 -7.378 1.00 0.00 N ATOM 272 CA GLY A 700 43.727 -4.126 -7.984 1.00 0.00 C ATOM 273 C GLY A 700 44.811 -3.919 -6.929 1.00 0.00 C ATOM 274 O GLY A 700 45.804 -4.646 -6.900 1.00 0.00 O ATOM 0 H GLY A 700 41.814 -3.320 -7.668 1.00 0.00 H new ATOM 0 HA2 GLY A 700 43.884 -5.079 -8.490 1.00 0.00 H new ATOM 0 HA3 GLY A 700 43.798 -3.346 -8.743 1.00 0.00 H new ATOM 278 N ALA A 701 44.549 -3.004 -5.994 1.00 0.00 N ATOM 279 CA ALA A 701 45.505 -2.712 -4.932 1.00 0.00 C ATOM 280 C ALA A 701 45.784 -3.959 -4.094 1.00 0.00 C ATOM 281 O ALA A 701 46.936 -4.253 -3.788 1.00 0.00 O ATOM 282 CB ALA A 701 44.971 -1.593 -4.032 1.00 0.00 C ATOM 0 H ALA A 701 43.689 -2.458 -5.953 1.00 0.00 H new ATOM 0 HA ALA A 701 46.437 -2.388 -5.395 1.00 0.00 H new ATOM 0 HB1 ALA A 701 45.694 -1.384 -3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 701 44.812 -0.693 -4.626 1.00 0.00 H new ATOM 0 HB3 ALA A 701 44.027 -1.904 -3.586 1.00 0.00 H new ATOM 288 N ILE A 702 44.752 -4.772 -3.876 1.00 0.00 N ATOM 289 CA ILE A 702 44.867 -5.914 -2.971 1.00 0.00 C ATOM 290 C ILE A 702 45.940 -6.881 -3.466 1.00 0.00 C ATOM 291 O ILE A 702 46.817 -7.289 -2.706 1.00 0.00 O ATOM 292 CB ILE A 702 43.523 -6.651 -2.868 1.00 0.00 C ATOM 293 CG1 ILE A 702 42.402 -5.657 -2.535 1.00 0.00 C ATOM 294 CG2 ILE A 702 43.608 -7.723 -1.772 1.00 0.00 C ATOM 295 CD1 ILE A 702 42.807 -4.779 -1.346 1.00 0.00 C ATOM 0 H ILE A 702 43.835 -4.663 -4.309 1.00 0.00 H new ATOM 0 HA ILE A 702 45.149 -5.541 -1.986 1.00 0.00 H new ATOM 0 HB ILE A 702 43.302 -7.126 -3.824 1.00 0.00 H new ATOM 0 HG12 ILE A 702 42.191 -5.032 -3.403 1.00 0.00 H new ATOM 0 HG13 ILE A 702 41.485 -6.197 -2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 702 42.654 -8.246 -1.699 1.00 0.00 H new ATOM 0 HG22 ILE A 702 44.394 -8.436 -2.020 1.00 0.00 H new ATOM 0 HG23 ILE A 702 43.836 -7.250 -0.817 1.00 0.00 H new ATOM 0 HD11 ILE A 702 42.003 -4.079 -1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 702 42.995 -5.408 -0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 702 43.712 -4.225 -1.595 1.00 0.00 H new ATOM 307 N ILE A 703 45.948 -7.120 -4.776 1.00 0.00 N ATOM 308 CA ILE A 703 46.972 -7.963 -5.386 1.00 0.00 C ATOM 309 C ILE A 703 48.320 -7.245 -5.401 1.00 0.00 C ATOM 310 O ILE A 703 49.357 -7.858 -5.144 1.00 0.00 O ATOM 311 CB ILE A 703 46.561 -8.321 -6.820 1.00 0.00 C ATOM 312 CG1 ILE A 703 45.252 -9.122 -6.797 1.00 0.00 C ATOM 313 CG2 ILE A 703 47.664 -9.160 -7.475 1.00 0.00 C ATOM 314 CD1 ILE A 703 44.551 -9.005 -8.155 1.00 0.00 C ATOM 0 H ILE A 703 45.262 -6.745 -5.431 1.00 0.00 H new ATOM 0 HA ILE A 703 47.069 -8.875 -4.796 1.00 0.00 H new ATOM 0 HB ILE A 703 46.414 -7.405 -7.392 1.00 0.00 H new ATOM 0 HG12 ILE A 703 45.459 -10.168 -6.572 1.00 0.00 H new ATOM 0 HG13 ILE A 703 44.600 -8.749 -6.007 1.00 0.00 H new ATOM 0 HG21 ILE A 703 47.371 -9.414 -8.494 1.00 0.00 H new ATOM 0 HG22 ILE A 703 48.592 -8.589 -7.496 1.00 0.00 H new ATOM 0 HG23 ILE A 703 47.814 -10.075 -6.902 1.00 0.00 H new ATOM 0 HD11 ILE A 703 43.622 -9.575 -8.135 1.00 0.00 H new ATOM 0 HD12 ILE A 703 44.330 -7.958 -8.361 1.00 0.00 H new ATOM 0 HD13 ILE A 703 45.202 -9.399 -8.936 1.00 0.00 H new ATOM 326 N GLY A 704 48.270 -5.917 -5.489 1.00 0.00 N ATOM 327 CA GLY A 704 49.486 -5.114 -5.524 1.00 0.00 C ATOM 328 C GLY A 704 50.135 -5.038 -4.142 1.00 0.00 C ATOM 329 O GLY A 704 51.352 -4.890 -4.029 1.00 0.00 O ATOM 0 H GLY A 704 47.405 -5.379 -5.537 1.00 0.00 H new ATOM 0 HA2 GLY A 704 50.190 -5.545 -6.236 1.00 0.00 H new ATOM 0 HA3 GLY A 704 49.252 -4.109 -5.875 1.00 0.00 H new ATOM 333 N LEU A 705 49.326 -5.224 -3.096 1.00 0.00 N ATOM 334 CA LEU A 705 49.824 -5.138 -1.722 1.00 0.00 C ATOM 335 C LEU A 705 50.894 -6.194 -1.463 1.00 0.00 C ATOM 336 O LEU A 705 51.714 -6.033 -0.562 1.00 0.00 O ATOM 337 CB LEU A 705 48.674 -5.333 -0.725 1.00 0.00 C ATOM 338 CG LEU A 705 47.753 -4.108 -0.726 1.00 0.00 C ATOM 339 CD1 LEU A 705 46.535 -4.396 0.157 1.00 0.00 C ATOM 340 CD2 LEU A 705 48.503 -2.890 -0.176 1.00 0.00 C ATOM 0 H LEU A 705 48.331 -5.434 -3.173 1.00 0.00 H new ATOM 0 HA LEU A 705 50.261 -4.149 -1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 705 48.104 -6.225 -0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 705 49.075 -5.494 0.276 1.00 0.00 H new ATOM 0 HG LEU A 705 47.431 -3.898 -1.746 1.00 0.00 H new ATOM 0 HD11 LEU A 705 45.875 -3.528 0.161 1.00 0.00 H new ATOM 0 HD12 LEU A 705 45.997 -5.259 -0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 705 46.865 -4.606 1.175 1.00 0.00 H new ATOM 0 HD21 LEU A 705 47.842 -2.023 -0.180 1.00 0.00 H new ATOM 0 HD22 LEU A 705 48.829 -3.093 0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 705 49.373 -2.686 -0.801 1.00 0.00 H new ATOM 352 N MET A 706 50.740 -7.357 -2.096 1.00 0.00 N ATOM 353 CA MET A 706 51.692 -8.452 -1.914 1.00 0.00 C ATOM 354 C MET A 706 52.944 -8.219 -2.751 1.00 0.00 C ATOM 355 O MET A 706 54.064 -8.354 -2.255 1.00 0.00 O ATOM 356 CB MET A 706 51.050 -9.783 -2.316 1.00 0.00 C ATOM 357 CG MET A 706 50.168 -10.289 -1.172 1.00 0.00 C ATOM 358 SD MET A 706 51.209 -11.008 0.123 1.00 0.00 S ATOM 359 CE MET A 706 50.710 -9.901 1.465 1.00 0.00 C ATOM 0 H MET A 706 49.972 -7.564 -2.734 1.00 0.00 H new ATOM 0 HA MET A 706 51.972 -8.489 -0.861 1.00 0.00 H new ATOM 0 HB2 MET A 706 50.454 -9.654 -3.219 1.00 0.00 H new ATOM 0 HB3 MET A 706 51.822 -10.517 -2.546 1.00 0.00 H new ATOM 0 HG2 MET A 706 49.577 -9.469 -0.764 1.00 0.00 H new ATOM 0 HG3 MET A 706 49.465 -11.034 -1.543 1.00 0.00 H new ATOM 0 HE1 MET A 706 51.242 -10.172 2.377 1.00 0.00 H new ATOM 0 HE2 MET A 706 50.950 -8.872 1.196 1.00 0.00 H new ATOM 0 HE3 MET A 706 49.637 -9.991 1.631 1.00 0.00 H new ATOM 369 N VAL A 707 52.744 -7.690 -3.958 1.00 0.00 N ATOM 370 CA VAL A 707 53.864 -7.371 -4.836 1.00 0.00 C ATOM 371 C VAL A 707 54.793 -6.364 -4.166 1.00 0.00 C ATOM 372 O VAL A 707 55.943 -6.682 -3.859 1.00 0.00 O ATOM 373 CB VAL A 707 53.347 -6.791 -6.158 1.00 0.00 C ATOM 374 CG1 VAL A 707 54.532 -6.356 -7.028 1.00 0.00 C ATOM 375 CG2 VAL A 707 52.533 -7.854 -6.903 1.00 0.00 C ATOM 0 H VAL A 707 51.825 -7.476 -4.345 1.00 0.00 H new ATOM 0 HA VAL A 707 54.419 -8.288 -5.036 1.00 0.00 H new ATOM 0 HB VAL A 707 52.714 -5.929 -5.948 1.00 0.00 H new ATOM 0 HG11 VAL A 707 54.162 -5.944 -7.967 1.00 0.00 H new ATOM 0 HG12 VAL A 707 55.110 -5.597 -6.502 1.00 0.00 H new ATOM 0 HG13 VAL A 707 55.167 -7.217 -7.235 1.00 0.00 H new ATOM 0 HG21 VAL A 707 52.167 -7.440 -7.842 1.00 0.00 H new ATOM 0 HG22 VAL A 707 53.165 -8.718 -7.110 1.00 0.00 H new ATOM 0 HG23 VAL A 707 51.687 -8.162 -6.288 1.00 0.00 H new ATOM 385 N GLY A 708 54.217 -5.245 -3.737 1.00 0.00 N ATOM 386 CA GLY A 708 55.004 -4.158 -3.172 1.00 0.00 C ATOM 387 C GLY A 708 55.285 -4.401 -1.693 1.00 0.00 C ATOM 388 O GLY A 708 56.398 -4.168 -1.229 1.00 0.00 O ATOM 0 H GLY A 708 53.213 -5.069 -3.770 1.00 0.00 H new ATOM 0 HA2 GLY A 708 55.945 -4.065 -3.714 1.00 0.00 H new ATOM 0 HA3 GLY A 708 54.471 -3.215 -3.295 1.00 0.00 H new ATOM 392 N GLY A 709 54.364 -5.102 -1.036 1.00 0.00 N ATOM 393 CA GLY A 709 54.390 -5.203 0.422 1.00 0.00 C ATOM 394 C GLY A 709 55.630 -5.955 0.892 1.00 0.00 C ATOM 395 O GLY A 709 56.247 -5.581 1.886 1.00 0.00 O ATOM 0 H GLY A 709 53.597 -5.604 -1.484 1.00 0.00 H new ATOM 0 HA2 GLY A 709 54.377 -4.205 0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 709 53.494 -5.716 0.771 1.00 0.00 H new ATOM 399 N VAL A 710 56.068 -6.920 0.087 1.00 0.00 N ATOM 400 CA VAL A 710 57.300 -7.648 0.374 1.00 0.00 C ATOM 401 C VAL A 710 58.508 -6.718 0.284 1.00 0.00 C ATOM 402 O VAL A 710 59.419 -6.791 1.109 1.00 0.00 O ATOM 403 CB VAL A 710 57.460 -8.804 -0.623 1.00 0.00 C ATOM 404 CG1 VAL A 710 58.858 -9.418 -0.487 1.00 0.00 C ATOM 405 CG2 VAL A 710 56.401 -9.875 -0.338 1.00 0.00 C ATOM 0 H VAL A 710 55.591 -7.215 -0.765 1.00 0.00 H new ATOM 0 HA VAL A 710 57.243 -8.045 1.387 1.00 0.00 H new ATOM 0 HB VAL A 710 57.332 -8.424 -1.637 1.00 0.00 H new ATOM 0 HG11 VAL A 710 58.966 -10.238 -1.197 1.00 0.00 H new ATOM 0 HG12 VAL A 710 59.611 -8.658 -0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 710 58.992 -9.796 0.527 1.00 0.00 H new ATOM 0 HG21 VAL A 710 56.514 -10.696 -1.046 1.00 0.00 H new ATOM 0 HG22 VAL A 710 56.528 -10.251 0.677 1.00 0.00 H new ATOM 0 HG23 VAL A 710 55.407 -9.441 -0.442 1.00 0.00 H new ATOM 415 N VAL A 711 58.563 -5.936 -0.789 1.00 0.00 N ATOM 416 CA VAL A 711 59.672 -5.009 -0.996 1.00 0.00 C ATOM 417 C VAL A 711 59.592 -3.850 -0.006 1.00 0.00 C ATOM 418 O VAL A 711 60.605 -3.436 0.559 1.00 0.00 O ATOM 419 CB VAL A 711 59.632 -4.464 -2.429 1.00 0.00 C ATOM 420 CG1 VAL A 711 60.828 -3.532 -2.659 1.00 0.00 C ATOM 421 CG2 VAL A 711 59.689 -5.629 -3.423 1.00 0.00 C ATOM 0 H VAL A 711 57.857 -5.925 -1.525 1.00 0.00 H new ATOM 0 HA VAL A 711 60.608 -5.545 -0.835 1.00 0.00 H new ATOM 0 HB VAL A 711 58.707 -3.907 -2.578 1.00 0.00 H new ATOM 0 HG11 VAL A 711 60.798 -3.146 -3.678 1.00 0.00 H new ATOM 0 HG12 VAL A 711 60.783 -2.701 -1.955 1.00 0.00 H new ATOM 0 HG13 VAL A 711 61.755 -4.085 -2.508 1.00 0.00 H new ATOM 0 HG21 VAL A 711 59.660 -5.240 -4.441 1.00 0.00 H new ATOM 0 HG22 VAL A 711 60.612 -6.189 -3.274 1.00 0.00 H new ATOM 0 HG23 VAL A 711 58.835 -6.287 -3.262 1.00 0.00 H new ATOM 431 N ILE A 712 58.409 -3.255 0.097 1.00 0.00 N ATOM 432 CA ILE A 712 58.189 -2.153 1.025 1.00 0.00 C ATOM 433 C ILE A 712 58.395 -2.613 2.465 1.00 0.00 C ATOM 434 O ILE A 712 58.814 -1.831 3.319 1.00 0.00 O ATOM 435 CB ILE A 712 56.766 -1.608 0.848 1.00 0.00 C ATOM 436 CG1 ILE A 712 56.687 -0.806 -0.458 1.00 0.00 C ATOM 437 CG2 ILE A 712 56.408 -0.700 2.029 1.00 0.00 C ATOM 438 CD1 ILE A 712 55.244 -0.788 -0.967 1.00 0.00 C ATOM 0 H ILE A 712 57.589 -3.517 -0.450 1.00 0.00 H new ATOM 0 HA ILE A 712 58.910 -1.364 0.810 1.00 0.00 H new ATOM 0 HB ILE A 712 56.063 -2.440 0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 712 57.037 0.213 -0.292 1.00 0.00 H new ATOM 0 HG13 ILE A 712 57.342 -1.249 -1.208 1.00 0.00 H new ATOM 0 HG21 ILE A 712 55.396 -0.315 1.899 1.00 0.00 H new ATOM 0 HG22 ILE A 712 56.463 -1.270 2.956 1.00 0.00 H new ATOM 0 HG23 ILE A 712 57.110 0.133 2.073 1.00 0.00 H new ATOM 0 HD11 ILE A 712 55.192 -0.218 -1.894 1.00 0.00 H new ATOM 0 HD12 ILE A 712 54.910 -1.809 -1.150 1.00 0.00 H new ATOM 0 HD13 ILE A 712 54.600 -0.324 -0.220 1.00 0.00 H new ATOM 450 N ALA A 713 58.102 -3.885 2.729 1.00 0.00 N ATOM 451 CA ALA A 713 58.284 -4.441 4.068 1.00 0.00 C ATOM 452 C ALA A 713 59.725 -4.258 4.529 1.00 0.00 C ATOM 453 O ALA A 713 59.982 -3.503 5.463 1.00 0.00 O ATOM 454 CB ALA A 713 57.931 -5.930 4.077 1.00 0.00 C ATOM 0 H ALA A 713 57.741 -4.545 2.040 1.00 0.00 H new ATOM 0 HA ALA A 713 57.621 -3.910 4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 713 58.071 -6.331 5.081 1.00 0.00 H new ATOM 0 HB2 ALA A 713 56.891 -6.059 3.777 1.00 0.00 H new ATOM 0 HB3 ALA A 713 58.579 -6.462 3.380 1.00 0.00 H new ATOM 460 N THR A 714 60.662 -4.719 3.703 1.00 0.00 N ATOM 461 CA THR A 714 62.077 -4.667 4.058 1.00 0.00 C ATOM 462 C THR A 714 62.529 -3.223 4.255 1.00 0.00 C ATOM 463 O THR A 714 63.236 -2.916 5.215 1.00 0.00 O ATOM 464 CB THR A 714 62.917 -5.321 2.956 1.00 0.00 C ATOM 465 OG1 THR A 714 62.708 -4.635 1.730 1.00 0.00 O ATOM 466 CG2 THR A 714 62.506 -6.788 2.794 1.00 0.00 C ATOM 0 H THR A 714 60.468 -5.130 2.790 1.00 0.00 H new ATOM 0 HA THR A 714 62.217 -5.210 4.993 1.00 0.00 H new ATOM 0 HB THR A 714 63.971 -5.269 3.229 1.00 0.00 H new ATOM 0 HG1 THR A 714 61.815 -4.232 1.729 1.00 0.00 H new ATOM 0 HG21 THR A 714 63.106 -7.249 2.009 1.00 0.00 H new ATOM 0 HG22 THR A 714 62.668 -7.317 3.733 1.00 0.00 H new ATOM 0 HG23 THR A 714 61.451 -6.843 2.524 1.00 0.00 H new ATOM 474 N VAL A 715 61.932 -2.320 3.481 1.00 0.00 N ATOM 475 CA VAL A 715 62.255 -0.901 3.578 1.00 0.00 C ATOM 476 C VAL A 715 61.697 -0.315 4.873 1.00 0.00 C ATOM 477 O VAL A 715 62.455 0.133 5.733 1.00 0.00 O ATOM 478 CB VAL A 715 61.668 -0.155 2.373 1.00 0.00 C ATOM 479 CG1 VAL A 715 61.801 1.357 2.580 1.00 0.00 C ATOM 480 CG2 VAL A 715 62.424 -0.566 1.105 1.00 0.00 C ATOM 0 H VAL A 715 61.224 -2.546 2.782 1.00 0.00 H new ATOM 0 HA VAL A 715 63.339 -0.786 3.582 1.00 0.00 H new ATOM 0 HB VAL A 715 60.613 -0.410 2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 715 61.382 1.880 1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 715 61.262 1.650 3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 715 62.854 1.618 2.686 1.00 0.00 H new ATOM 0 HG21 VAL A 715 62.009 -0.038 0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 715 63.479 -0.313 1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 715 62.323 -1.641 0.953 1.00 0.00 H new ATOM 490 N ILE A 716 60.406 -0.543 5.099 1.00 0.00 N ATOM 491 CA ILE A 716 59.736 -0.016 6.283 1.00 0.00 C ATOM 492 C ILE A 716 60.256 -0.707 7.541 1.00 0.00 C ATOM 493 O ILE A 716 60.424 -0.072 8.583 1.00 0.00 O ATOM 494 CB ILE A 716 58.221 -0.228 6.157 1.00 0.00 C ATOM 495 CG1 ILE A 716 57.626 0.844 5.231 1.00 0.00 C ATOM 496 CG2 ILE A 716 57.562 -0.144 7.541 1.00 0.00 C ATOM 497 CD1 ILE A 716 57.502 2.178 5.976 1.00 0.00 C ATOM 0 H ILE A 716 59.805 -1.087 4.480 1.00 0.00 H new ATOM 0 HA ILE A 716 59.946 1.051 6.361 1.00 0.00 H new ATOM 0 HB ILE A 716 58.032 -1.215 5.735 1.00 0.00 H new ATOM 0 HG12 ILE A 716 58.259 0.968 4.352 1.00 0.00 H new ATOM 0 HG13 ILE A 716 56.646 0.525 4.876 1.00 0.00 H new ATOM 0 HG21 ILE A 716 56.487 -0.296 7.442 1.00 0.00 H new ATOM 0 HG22 ILE A 716 57.979 -0.914 8.190 1.00 0.00 H new ATOM 0 HG23 ILE A 716 57.751 0.838 7.975 1.00 0.00 H new ATOM 0 HD11 ILE A 716 57.079 2.929 5.309 1.00 0.00 H new ATOM 0 HD12 ILE A 716 56.850 2.053 6.841 1.00 0.00 H new ATOM 0 HD13 ILE A 716 58.488 2.502 6.309 1.00 0.00 H new ATOM 509 N VAL A 717 60.605 -1.984 7.404 1.00 0.00 N ATOM 510 CA VAL A 717 61.048 -2.777 8.546 1.00 0.00 C ATOM 511 C VAL A 717 62.337 -2.201 9.122 1.00 0.00 C ATOM 512 O VAL A 717 62.483 -2.077 10.339 1.00 0.00 O ATOM 513 CB VAL A 717 61.278 -4.233 8.115 1.00 0.00 C ATOM 514 CG1 VAL A 717 62.123 -4.958 9.169 1.00 0.00 C ATOM 515 CG2 VAL A 717 59.928 -4.946 7.967 1.00 0.00 C ATOM 0 H VAL A 717 60.590 -2.489 6.518 1.00 0.00 H new ATOM 0 HA VAL A 717 60.274 -2.747 9.313 1.00 0.00 H new ATOM 0 HB VAL A 717 61.803 -4.244 7.160 1.00 0.00 H new ATOM 0 HG11 VAL A 717 62.284 -5.991 8.859 1.00 0.00 H new ATOM 0 HG12 VAL A 717 63.085 -4.456 9.272 1.00 0.00 H new ATOM 0 HG13 VAL A 717 61.602 -4.943 10.126 1.00 0.00 H new ATOM 0 HG21 VAL A 717 60.094 -5.979 7.661 1.00 0.00 H new ATOM 0 HG22 VAL A 717 59.402 -4.930 8.921 1.00 0.00 H new ATOM 0 HG23 VAL A 717 59.328 -4.436 7.213 1.00 0.00 H new ATOM 525 N ILE A 718 63.266 -1.845 8.239 1.00 0.00 N ATOM 526 CA ILE A 718 64.510 -1.211 8.661 1.00 0.00 C ATOM 527 C ILE A 718 64.220 0.086 9.412 1.00 0.00 C ATOM 528 O ILE A 718 64.892 0.407 10.393 1.00 0.00 O ATOM 529 CB ILE A 718 65.389 -0.918 7.438 1.00 0.00 C ATOM 530 CG1 ILE A 718 65.880 -2.238 6.831 1.00 0.00 C ATOM 531 CG2 ILE A 718 66.594 -0.070 7.861 1.00 0.00 C ATOM 532 CD1 ILE A 718 66.342 -2.002 5.390 1.00 0.00 C ATOM 0 H ILE A 718 63.181 -1.984 7.232 1.00 0.00 H new ATOM 0 HA ILE A 718 65.038 -1.892 9.329 1.00 0.00 H new ATOM 0 HB ILE A 718 64.805 -0.372 6.697 1.00 0.00 H new ATOM 0 HG12 ILE A 718 66.701 -2.640 7.425 1.00 0.00 H new ATOM 0 HG13 ILE A 718 65.080 -2.978 6.850 1.00 0.00 H new ATOM 0 HG21 ILE A 718 67.217 0.137 6.991 1.00 0.00 H new ATOM 0 HG22 ILE A 718 66.245 0.870 8.289 1.00 0.00 H new ATOM 0 HG23 ILE A 718 67.178 -0.613 8.604 1.00 0.00 H new ATOM 0 HD11 ILE A 718 66.690 -2.942 4.961 1.00 0.00 H new ATOM 0 HD12 ILE A 718 65.510 -1.620 4.799 1.00 0.00 H new ATOM 0 HD13 ILE A 718 67.155 -1.276 5.383 1.00 0.00 H new ATOM 544 N THR A 719 63.137 0.756 9.026 1.00 0.00 N ATOM 545 CA THR A 719 62.737 1.995 9.687 1.00 0.00 C ATOM 546 C THR A 719 62.070 1.698 11.026 1.00 0.00 C ATOM 547 O THR A 719 62.219 2.457 11.985 1.00 0.00 O ATOM 548 CB THR A 719 61.766 2.779 8.793 1.00 0.00 C ATOM 549 OG1 THR A 719 61.849 2.298 7.460 1.00 0.00 O ATOM 550 CG2 THR A 719 62.133 4.266 8.821 1.00 0.00 C ATOM 0 H THR A 719 62.525 0.464 8.264 1.00 0.00 H new ATOM 0 HA THR A 719 63.631 2.593 9.863 1.00 0.00 H new ATOM 0 HB THR A 719 60.749 2.647 9.163 1.00 0.00 H new ATOM 0 HG1 THR A 719 61.227 2.799 6.892 1.00 0.00 H new ATOM 0 HG21 THR A 719 61.444 4.823 8.186 1.00 0.00 H new ATOM 0 HG22 THR A 719 62.066 4.638 9.843 1.00 0.00 H new ATOM 0 HG23 THR A 719 63.151 4.397 8.453 1.00 0.00 H new ATOM 558 N LEU A 720 61.421 0.538 11.114 1.00 0.00 N ATOM 559 CA LEU A 720 60.727 0.145 12.337 1.00 0.00 C ATOM 560 C LEU A 720 61.721 -0.060 13.477 1.00 0.00 C ATOM 561 O LEU A 720 61.377 0.102 14.647 1.00 0.00 O ATOM 562 CB LEU A 720 59.947 -1.155 12.098 1.00 0.00 C ATOM 563 CG LEU A 720 58.453 -0.922 12.352 1.00 0.00 C ATOM 564 CD1 LEU A 720 57.672 -2.190 11.992 1.00 0.00 C ATOM 565 CD2 LEU A 720 58.223 -0.580 13.830 1.00 0.00 C ATOM 0 H LEU A 720 61.362 -0.142 10.356 1.00 0.00 H new ATOM 0 HA LEU A 720 60.036 0.941 12.613 1.00 0.00 H new ATOM 0 HB2 LEU A 720 60.101 -1.499 11.075 1.00 0.00 H new ATOM 0 HB3 LEU A 720 60.319 -1.939 12.758 1.00 0.00 H new ATOM 0 HG LEU A 720 58.108 -0.092 11.735 1.00 0.00 H new ATOM 0 HD11 LEU A 720 56.609 -2.026 12.172 1.00 0.00 H new ATOM 0 HD12 LEU A 720 57.829 -2.428 10.940 1.00 0.00 H new ATOM 0 HD13 LEU A 720 58.021 -3.019 12.608 1.00 0.00 H new ATOM 0 HD21 LEU A 720 57.160 -0.416 14.004 1.00 0.00 H new ATOM 0 HD22 LEU A 720 58.569 -1.405 14.453 1.00 0.00 H new ATOM 0 HD23 LEU A 720 58.776 0.324 14.085 1.00 0.00 H new ATOM 577 N VAL A 721 62.920 -0.520 13.130 1.00 0.00 N ATOM 578 CA VAL A 721 63.974 -0.718 14.122 1.00 0.00 C ATOM 579 C VAL A 721 64.261 0.586 14.862 1.00 0.00 C ATOM 580 O VAL A 721 64.426 0.591 16.082 1.00 0.00 O ATOM 581 CB VAL A 721 65.252 -1.211 13.434 1.00 0.00 C ATOM 582 CG1 VAL A 721 66.384 -1.312 14.461 1.00 0.00 C ATOM 583 CG2 VAL A 721 64.998 -2.589 12.815 1.00 0.00 C ATOM 0 H VAL A 721 63.186 -0.762 12.175 1.00 0.00 H new ATOM 0 HA VAL A 721 63.638 -1.465 14.841 1.00 0.00 H new ATOM 0 HB VAL A 721 65.537 -0.507 12.652 1.00 0.00 H new ATOM 0 HG11 VAL A 721 67.291 -1.663 13.969 1.00 0.00 H new ATOM 0 HG12 VAL A 721 66.565 -0.331 14.900 1.00 0.00 H new ATOM 0 HG13 VAL A 721 66.102 -2.014 15.245 1.00 0.00 H new ATOM 0 HG21 VAL A 721 65.906 -2.941 12.325 1.00 0.00 H new ATOM 0 HG22 VAL A 721 64.712 -3.292 13.597 1.00 0.00 H new ATOM 0 HG23 VAL A 721 64.195 -2.516 12.081 1.00 0.00 H new ATOM 593 N MET A 722 64.158 1.697 14.139 1.00 0.00 N ATOM 594 CA MET A 722 64.422 3.007 14.720 1.00 0.00 C ATOM 595 C MET A 722 63.299 3.411 15.677 1.00 0.00 C ATOM 596 O MET A 722 63.552 4.032 16.709 1.00 0.00 O ATOM 597 CB MET A 722 64.551 4.048 13.605 1.00 0.00 C ATOM 598 CG MET A 722 65.365 5.244 14.109 1.00 0.00 C ATOM 599 SD MET A 722 64.960 6.706 13.121 1.00 0.00 S ATOM 600 CE MET A 722 66.417 6.672 12.045 1.00 0.00 C ATOM 0 H MET A 722 63.895 1.716 13.154 1.00 0.00 H new ATOM 0 HA MET A 722 65.354 2.956 15.283 1.00 0.00 H new ATOM 0 HB2 MET A 722 65.037 3.606 12.735 1.00 0.00 H new ATOM 0 HB3 MET A 722 63.562 4.377 13.285 1.00 0.00 H new ATOM 0 HG2 MET A 722 65.146 5.430 15.160 1.00 0.00 H new ATOM 0 HG3 MET A 722 66.431 5.028 14.039 1.00 0.00 H new ATOM 0 HE1 MET A 722 66.370 7.504 11.343 1.00 0.00 H new ATOM 0 HE2 MET A 722 67.319 6.759 12.651 1.00 0.00 H new ATOM 0 HE3 MET A 722 66.440 5.732 11.493 1.00 0.00 H new ATOM 610 N LEU A 723 62.073 2.994 15.361 1.00 0.00 N ATOM 611 CA LEU A 723 60.927 3.272 16.229 1.00 0.00 C ATOM 612 C LEU A 723 61.110 2.603 17.590 1.00 0.00 C ATOM 613 O LEU A 723 61.276 3.282 18.603 1.00 0.00 O ATOM 614 CB LEU A 723 59.636 2.764 15.566 1.00 0.00 C ATOM 615 CG LEU A 723 58.422 3.019 16.474 1.00 0.00 C ATOM 616 CD1 LEU A 723 58.163 4.526 16.590 1.00 0.00 C ATOM 617 CD2 LEU A 723 57.190 2.341 15.865 1.00 0.00 C ATOM 0 H LEU A 723 61.848 2.467 14.517 1.00 0.00 H new ATOM 0 HA LEU A 723 60.856 4.349 16.379 1.00 0.00 H new ATOM 0 HB2 LEU A 723 59.492 3.265 14.609 1.00 0.00 H new ATOM 0 HB3 LEU A 723 59.723 1.698 15.358 1.00 0.00 H new ATOM 0 HG LEU A 723 58.621 2.612 17.465 1.00 0.00 H new ATOM 0 HD11 LEU A 723 57.301 4.699 17.235 1.00 0.00 H new ATOM 0 HD12 LEU A 723 59.039 5.014 17.017 1.00 0.00 H new ATOM 0 HD13 LEU A 723 57.964 4.938 15.601 1.00 0.00 H new ATOM 0 HD21 LEU A 723 56.325 2.518 16.504 1.00 0.00 H new ATOM 0 HD22 LEU A 723 57.000 2.754 14.874 1.00 0.00 H new ATOM 0 HD23 LEU A 723 57.368 1.269 15.783 1.00 0.00 H new ATOM 629 N LYS A 724 61.190 1.275 17.585 1.00 0.00 N ATOM 630 CA LYS A 724 61.394 0.524 18.823 1.00 0.00 C ATOM 631 C LYS A 724 61.790 -0.920 18.520 1.00 0.00 C ATOM 632 O LYS A 724 61.213 -1.554 17.637 1.00 0.00 O ATOM 633 CB LYS A 724 60.108 0.539 19.660 1.00 0.00 C ATOM 634 CG LYS A 724 60.333 1.346 20.943 1.00 0.00 C ATOM 635 CD LYS A 724 61.215 0.549 21.913 1.00 0.00 C ATOM 636 CE LYS A 724 62.391 1.419 22.372 1.00 0.00 C ATOM 637 NZ LYS A 724 61.875 2.597 23.124 1.00 0.00 N1+ ATOM 0 H LYS A 724 61.118 0.700 16.746 1.00 0.00 H new ATOM 0 HA LYS A 724 62.200 0.997 19.384 1.00 0.00 H new ATOM 0 HB2 LYS A 724 59.293 0.976 19.083 1.00 0.00 H new ATOM 0 HB3 LYS A 724 59.813 -0.481 19.908 1.00 0.00 H new ATOM 0 HG2 LYS A 724 60.807 2.298 20.706 1.00 0.00 H new ATOM 0 HG3 LYS A 724 59.376 1.574 21.412 1.00 0.00 H new ATOM 0 HD2 LYS A 724 60.629 0.229 22.774 1.00 0.00 H new ATOM 0 HD3 LYS A 724 61.585 -0.353 21.426 1.00 0.00 H new ATOM 0 HE2 LYS A 724 63.063 0.837 23.003 1.00 0.00 H new ATOM 0 HE3 LYS A 724 62.970 1.750 21.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 724 62.631 2.983 23.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 724 61.560 3.326 22.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 724 61.074 2.305 23.719 1.00 0.00 H new ATOM 651 N LYS A 725 62.660 -1.474 19.363 1.00 0.00 N ATOM 652 CA LYS A 725 63.115 -2.851 19.190 1.00 0.00 C ATOM 653 C LYS A 725 62.381 -3.783 20.151 1.00 0.00 C ATOM 654 O LYS A 725 61.713 -4.727 19.725 1.00 0.00 O ATOM 655 CB LYS A 725 64.625 -2.937 19.444 1.00 0.00 C ATOM 656 CG LYS A 725 65.377 -2.806 18.115 1.00 0.00 C ATOM 657 CD LYS A 725 65.368 -4.152 17.381 1.00 0.00 C ATOM 658 CE LYS A 725 66.652 -4.921 17.703 1.00 0.00 C ATOM 659 NZ LYS A 725 67.778 -4.361 16.903 1.00 0.00 N1+ ATOM 0 H LYS A 725 63.062 -0.993 20.168 1.00 0.00 H new ATOM 0 HA LYS A 725 62.900 -3.160 18.167 1.00 0.00 H new ATOM 0 HB2 LYS A 725 64.935 -2.147 20.128 1.00 0.00 H new ATOM 0 HB3 LYS A 725 64.871 -3.886 19.921 1.00 0.00 H new ATOM 0 HG2 LYS A 725 64.910 -2.040 17.496 1.00 0.00 H new ATOM 0 HG3 LYS A 725 66.403 -2.487 18.297 1.00 0.00 H new ATOM 0 HD2 LYS A 725 64.498 -4.736 17.681 1.00 0.00 H new ATOM 0 HD3 LYS A 725 65.288 -3.991 16.306 1.00 0.00 H new ATOM 0 HE2 LYS A 725 66.876 -4.848 18.767 1.00 0.00 H new ATOM 0 HE3 LYS A 725 66.522 -5.979 17.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 725 68.585 -5.016 16.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 725 67.473 -4.233 15.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 725 68.062 -3.443 17.299 1.00 0.00 H new ATOM 673 N LYS A 726 62.468 -3.479 21.444 1.00 0.00 N ATOM 674 CA LYS A 726 61.987 -4.396 22.472 1.00 0.00 C ATOM 675 C LYS A 726 60.464 -4.352 22.559 1.00 0.00 C ATOM 676 O LYS A 726 59.777 -5.066 21.827 1.00 0.00 O ATOM 677 CB LYS A 726 62.588 -4.015 23.831 1.00 0.00 C ATOM 678 CG LYS A 726 63.951 -4.695 24.002 1.00 0.00 C ATOM 679 CD LYS A 726 63.780 -5.994 24.796 1.00 0.00 C ATOM 680 CE LYS A 726 65.062 -6.827 24.703 1.00 0.00 C ATOM 681 NZ LYS A 726 64.998 -7.706 23.503 1.00 0.00 N1+ ATOM 0 H LYS A 726 62.865 -2.610 21.802 1.00 0.00 H new ATOM 0 HA LYS A 726 62.296 -5.407 22.206 1.00 0.00 H new ATOM 0 HB2 LYS A 726 62.699 -2.933 23.900 1.00 0.00 H new ATOM 0 HB3 LYS A 726 61.916 -4.318 24.634 1.00 0.00 H new ATOM 0 HG2 LYS A 726 64.388 -4.908 23.026 1.00 0.00 H new ATOM 0 HG3 LYS A 726 64.639 -4.028 24.521 1.00 0.00 H new ATOM 0 HD2 LYS A 726 63.556 -5.768 25.839 1.00 0.00 H new ATOM 0 HD3 LYS A 726 62.936 -6.562 24.405 1.00 0.00 H new ATOM 0 HE2 LYS A 726 65.930 -6.171 24.641 1.00 0.00 H new ATOM 0 HE3 LYS A 726 65.182 -7.430 25.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 726 65.869 -8.271 23.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 726 64.178 -8.341 23.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 726 64.903 -7.121 22.649 1.00 0.00 H new ATOM 695 N GLN A 727 59.950 -3.385 23.312 1.00 0.00 N ATOM 696 CA GLN A 727 58.510 -3.182 23.408 1.00 0.00 C ATOM 697 C GLN A 727 57.970 -2.563 22.122 1.00 0.00 C ATOM 698 O GLN A 727 58.571 -1.642 21.569 1.00 0.00 O ATOM 699 CB GLN A 727 58.191 -2.267 24.594 1.00 0.00 C ATOM 700 CG GLN A 727 58.398 -3.033 25.906 1.00 0.00 C ATOM 701 CD GLN A 727 59.061 -2.129 26.941 1.00 0.00 C ATOM 702 OE1 GLN A 727 60.155 -1.615 26.710 1.00 0.00 O ATOM 703 NE2 GLN A 727 58.484 -1.949 28.099 1.00 0.00 N ATOM 0 H GLN A 727 60.507 -2.732 23.863 1.00 0.00 H new ATOM 0 HA GLN A 727 58.033 -4.150 23.558 1.00 0.00 H new ATOM 0 HB2 GLN A 727 58.833 -1.387 24.570 1.00 0.00 H new ATOM 0 HB3 GLN A 727 57.162 -1.913 24.526 1.00 0.00 H new ATOM 0 HG2 GLN A 727 57.439 -3.389 26.283 1.00 0.00 H new ATOM 0 HG3 GLN A 727 59.018 -3.912 25.729 1.00 0.00 H new ATOM 0 HE21 GLN A 727 57.577 -2.376 28.289 1.00 0.00 H new ATOM 0 HE22 GLN A 727 58.940 -1.382 28.813 1.00 0.00 H new ATOM 712 N TYR A 728 56.895 -3.146 21.600 1.00 0.00 N ATOM 713 CA TYR A 728 56.401 -2.775 20.276 1.00 0.00 C ATOM 714 C TYR A 728 55.913 -1.330 20.273 1.00 0.00 C ATOM 715 O TYR A 728 55.508 -0.804 21.309 1.00 0.00 O ATOM 716 CB TYR A 728 55.251 -3.699 19.868 1.00 0.00 C ATOM 717 CG TYR A 728 55.658 -5.142 20.078 1.00 0.00 C ATOM 718 CD1 TYR A 728 56.518 -5.767 19.166 1.00 0.00 C ATOM 719 CD2 TYR A 728 55.252 -5.824 21.233 1.00 0.00 C ATOM 720 CE1 TYR A 728 56.910 -7.096 19.370 1.00 0.00 C ATOM 721 CE2 TYR A 728 55.651 -7.150 21.442 1.00 0.00 C ATOM 722 CZ TYR A 728 56.483 -7.785 20.512 1.00 0.00 C ATOM 723 OH TYR A 728 56.796 -9.121 20.667 1.00 0.00 O ATOM 0 H TYR A 728 56.352 -3.872 22.068 1.00 0.00 H new ATOM 0 HA TYR A 728 57.220 -2.875 19.564 1.00 0.00 H new ATOM 0 HB2 TYR A 728 54.363 -3.472 20.457 1.00 0.00 H new ATOM 0 HB3 TYR A 728 54.991 -3.533 18.823 1.00 0.00 H new ATOM 0 HD1 TYR A 728 56.879 -5.224 18.305 1.00 0.00 H new ATOM 0 HD2 TYR A 728 54.631 -5.326 21.963 1.00 0.00 H new ATOM 0 HE1 TYR A 728 57.542 -7.590 18.646 1.00 0.00 H new ATOM 0 HE2 TYR A 728 55.317 -7.683 22.320 1.00 0.00 H new ATOM 0 HH TYR A 728 56.426 -9.448 21.514 1.00 0.00 H new TER 733 TYR A 728