USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 351 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 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.136) USER MOD Single : A 105 GLN : amide:sc= -0.178 K(o=-0.18,f=-2.3!) USER MOD Single : A 106 SER OG : rot 180:sc= 0 USER MOD Single : A 107 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 108 GLN : amide:sc= -0.0152 X(o=-0.015,f=-0.22) USER MOD Single : A 114 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 121 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 124 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 125 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 88 -17.221 -28.942 1.861 1.00 0.00 N ATOM 2 CA ILE A 88 -17.681 -27.560 1.933 1.00 0.00 C ATOM 3 C ILE A 88 -16.686 -26.688 2.692 1.00 0.00 C ATOM 4 O ILE A 88 -16.533 -25.503 2.397 1.00 0.00 O ATOM 5 CB ILE A 88 -19.057 -27.461 2.614 1.00 0.00 C ATOM 6 CG1 ILE A 88 -20.084 -28.314 1.866 1.00 0.00 C ATOM 7 CG2 ILE A 88 -19.512 -26.011 2.680 1.00 0.00 C ATOM 8 CD1 ILE A 88 -21.400 -28.457 2.599 1.00 0.00 C ATOM 0 HA ILE A 88 -17.765 -27.201 0.907 1.00 0.00 H new ATOM 0 HB ILE A 88 -18.970 -27.841 3.632 1.00 0.00 H new ATOM 0 HG12 ILE A 88 -20.269 -27.871 0.887 1.00 0.00 H new ATOM 0 HG13 ILE A 88 -19.664 -29.305 1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 88 -20.487 -25.957 3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 88 -18.790 -25.429 3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 88 -19.586 -25.606 1.671 1.00 0.00 H new ATOM 0 HD11 ILE A 88 -22.079 -29.074 2.010 1.00 0.00 H new ATOM 0 HD12 ILE A 88 -21.228 -28.928 3.567 1.00 0.00 H new ATOM 0 HD13 ILE A 88 -21.842 -27.472 2.749 1.00 0.00 H new ATOM 20 N ASP A 89 -16.012 -27.284 3.669 1.00 0.00 N ATOM 21 CA ASP A 89 -15.029 -26.562 4.469 1.00 0.00 C ATOM 22 C ASP A 89 -13.830 -26.154 3.618 1.00 0.00 C ATOM 23 O ASP A 89 -13.178 -25.145 3.889 1.00 0.00 O ATOM 24 CB ASP A 89 -14.566 -27.424 5.645 1.00 0.00 C ATOM 25 CG ASP A 89 -14.700 -26.709 6.974 1.00 0.00 C ATOM 26 OD1 ASP A 89 -15.781 -26.804 7.593 1.00 0.00 O ATOM 27 OD2 ASP A 89 -13.724 -26.054 7.397 1.00 0.00 O ATOM 0 H ASP A 89 -16.128 -28.264 3.926 1.00 0.00 H new ATOM 0 HA ASP A 89 -15.502 -25.659 4.854 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -15.150 -28.344 5.670 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -13.526 -27.712 5.494 1.00 0.00 H new ATOM 32 N VAL A 90 -13.543 -26.946 2.590 1.00 0.00 N ATOM 33 CA VAL A 90 -12.423 -26.667 1.700 1.00 0.00 C ATOM 34 C VAL A 90 -12.643 -25.371 0.928 1.00 0.00 C ATOM 35 O VAL A 90 -11.695 -24.642 0.634 1.00 0.00 O ATOM 36 CB VAL A 90 -12.203 -27.817 0.698 1.00 0.00 C ATOM 37 CG1 VAL A 90 -11.000 -27.530 -0.188 1.00 0.00 C ATOM 38 CG2 VAL A 90 -12.031 -29.137 1.433 1.00 0.00 C ATOM 0 H VAL A 90 -14.071 -27.786 2.353 1.00 0.00 H new ATOM 0 HA VAL A 90 -11.538 -26.566 2.328 1.00 0.00 H new ATOM 0 HB VAL A 90 -13.084 -27.894 0.060 1.00 0.00 H new ATOM 0 HG11 VAL A 90 -10.860 -28.353 -0.889 1.00 0.00 H new ATOM 0 HG12 VAL A 90 -11.168 -26.606 -0.742 1.00 0.00 H new ATOM 0 HG13 VAL A 90 -10.109 -27.425 0.431 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -11.877 -29.938 0.710 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -11.168 -29.075 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -12.925 -29.345 2.021 1.00 0.00 H new ATOM 48 N LEU A 91 -13.900 -25.088 0.604 1.00 0.00 N ATOM 49 CA LEU A 91 -14.246 -23.878 -0.134 1.00 0.00 C ATOM 50 C LEU A 91 -14.010 -22.635 0.718 1.00 0.00 C ATOM 51 O LEU A 91 -13.592 -21.594 0.212 1.00 0.00 O ATOM 52 CB LEU A 91 -15.707 -23.932 -0.584 1.00 0.00 C ATOM 53 CG LEU A 91 -15.947 -24.345 -2.037 1.00 0.00 C ATOM 54 CD1 LEU A 91 -15.654 -25.825 -2.226 1.00 0.00 C ATOM 55 CD2 LEU A 91 -17.375 -24.024 -2.453 1.00 0.00 C ATOM 0 H LEU A 91 -14.696 -25.680 0.841 1.00 0.00 H new ATOM 0 HA LEU A 91 -13.603 -23.821 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -16.240 -24.628 0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -16.151 -22.949 -0.429 1.00 0.00 H new ATOM 0 HG LEU A 91 -15.268 -23.777 -2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -15.830 -26.101 -3.266 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -14.614 -26.026 -1.969 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -16.307 -26.411 -1.579 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -17.528 -24.324 -3.490 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -18.071 -24.565 -1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -17.550 -22.953 -2.356 1.00 0.00 H new ATOM 67 N ARG A 92 -14.279 -22.753 2.015 1.00 0.00 N ATOM 68 CA ARG A 92 -14.095 -21.639 2.937 1.00 0.00 C ATOM 69 C ARG A 92 -12.625 -21.236 3.017 1.00 0.00 C ATOM 70 O ARG A 92 -12.275 -20.080 2.784 1.00 0.00 O ATOM 71 CB ARG A 92 -14.609 -22.012 4.329 1.00 0.00 C ATOM 72 CG ARG A 92 -15.085 -20.819 5.142 1.00 0.00 C ATOM 73 CD ARG A 92 -15.605 -21.247 6.505 1.00 0.00 C ATOM 74 NE ARG A 92 -16.380 -20.190 7.151 1.00 0.00 N ATOM 75 CZ ARG A 92 -17.598 -19.830 6.764 1.00 0.00 C ATOM 76 NH1 ARG A 92 -18.179 -20.440 5.739 1.00 0.00 N ATOM 77 NH2 ARG A 92 -18.239 -18.859 7.402 1.00 0.00 N ATOM 0 H ARG A 92 -14.625 -23.608 2.450 1.00 0.00 H new ATOM 0 HA ARG A 92 -14.666 -20.790 2.561 1.00 0.00 H new ATOM 0 HB2 ARG A 92 -15.430 -22.722 4.226 1.00 0.00 H new ATOM 0 HB3 ARG A 92 -13.815 -22.520 4.876 1.00 0.00 H new ATOM 0 HG2 ARG A 92 -14.264 -20.113 5.270 1.00 0.00 H new ATOM 0 HG3 ARG A 92 -15.872 -20.297 4.598 1.00 0.00 H new ATOM 0 HD2 ARG A 92 -16.226 -22.136 6.393 1.00 0.00 H new ATOM 0 HD3 ARG A 92 -14.766 -21.523 7.143 1.00 0.00 H new ATOM 0 HE ARG A 92 -15.962 -19.702 7.943 1.00 0.00 H new ATOM 0 HH11 ARG A 92 -17.690 -21.187 5.246 1.00 0.00 H new ATOM 0 HH12 ARG A 92 -19.115 -20.162 5.444 1.00 0.00 H new ATOM 0 HH21 ARG A 92 -17.796 -18.388 8.191 1.00 0.00 H new ATOM 0 HH22 ARG A 92 -19.175 -18.584 7.103 1.00 0.00 H new ATOM 91 N ALA A 93 -11.771 -22.198 3.349 1.00 0.00 N ATOM 92 CA ALA A 93 -10.339 -21.944 3.458 1.00 0.00 C ATOM 93 C ALA A 93 -9.764 -21.468 2.129 1.00 0.00 C ATOM 94 O ALA A 93 -8.836 -20.659 2.096 1.00 0.00 O ATOM 95 CB ALA A 93 -9.616 -23.197 3.930 1.00 0.00 C ATOM 0 H ALA A 93 -12.045 -23.160 3.547 1.00 0.00 H new ATOM 0 HA ALA A 93 -10.189 -21.153 4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 93 -8.548 -22.994 4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 93 -10.000 -23.493 4.906 1.00 0.00 H new ATOM 0 HB3 ALA A 93 -9.781 -24.003 3.215 1.00 0.00 H new ATOM 101 N LYS A 94 -10.319 -21.974 1.033 1.00 0.00 N ATOM 102 CA LYS A 94 -9.862 -21.600 -0.300 1.00 0.00 C ATOM 103 C LYS A 94 -10.211 -20.148 -0.608 1.00 0.00 C ATOM 104 O LYS A 94 -9.401 -19.411 -1.169 1.00 0.00 O ATOM 105 CB LYS A 94 -10.486 -22.520 -1.352 1.00 0.00 C ATOM 106 CG LYS A 94 -9.841 -22.402 -2.722 1.00 0.00 C ATOM 107 CD LYS A 94 -10.547 -21.368 -3.584 1.00 0.00 C ATOM 108 CE LYS A 94 -9.562 -20.376 -4.182 1.00 0.00 C ATOM 109 NZ LYS A 94 -8.933 -20.899 -5.426 1.00 0.00 N ATOM 0 H LYS A 94 -11.087 -22.645 1.042 1.00 0.00 H new ATOM 0 HA LYS A 94 -8.778 -21.708 -0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 94 -10.409 -23.552 -1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 94 -11.548 -22.291 -1.439 1.00 0.00 H new ATOM 0 HG2 LYS A 94 -8.792 -22.128 -2.609 1.00 0.00 H new ATOM 0 HG3 LYS A 94 -9.865 -23.371 -3.221 1.00 0.00 H new ATOM 0 HD2 LYS A 94 -11.091 -21.870 -4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 94 -11.284 -20.834 -2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 94 -10.077 -19.441 -4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 94 -8.786 -20.149 -3.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 -8.268 -20.193 -5.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 -8.420 -21.778 -5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 -9.671 -21.092 -6.133 1.00 0.00 H new ATOM 123 N ALA A 95 -11.421 -19.743 -0.235 1.00 0.00 N ATOM 124 CA ALA A 95 -11.875 -18.378 -0.468 1.00 0.00 C ATOM 125 C ALA A 95 -11.102 -17.387 0.396 1.00 0.00 C ATOM 126 O ALA A 95 -10.793 -16.278 -0.040 1.00 0.00 O ATOM 127 CB ALA A 95 -13.367 -18.265 -0.198 1.00 0.00 C ATOM 0 H ALA A 95 -12.104 -20.341 0.230 1.00 0.00 H new ATOM 0 HA ALA A 95 -11.687 -18.132 -1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -13.692 -17.240 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -13.909 -18.938 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -13.571 -18.536 0.838 1.00 0.00 H new ATOM 133 N ALA A 96 -10.793 -17.794 1.622 1.00 0.00 N ATOM 134 CA ALA A 96 -10.055 -16.942 2.547 1.00 0.00 C ATOM 135 C ALA A 96 -8.624 -16.723 2.068 1.00 0.00 C ATOM 136 O ALA A 96 -8.094 -15.615 2.149 1.00 0.00 O ATOM 137 CB ALA A 96 -10.059 -17.550 3.942 1.00 0.00 C ATOM 0 H ALA A 96 -11.042 -18.709 1.998 1.00 0.00 H new ATOM 0 HA ALA A 96 -10.551 -15.972 2.584 1.00 0.00 H new ATOM 0 HB1 ALA A 96 -9.505 -16.904 4.622 1.00 0.00 H new ATOM 0 HB2 ALA A 96 -11.086 -17.650 4.293 1.00 0.00 H new ATOM 0 HB3 ALA A 96 -9.589 -18.533 3.912 1.00 0.00 H new ATOM 143 N LYS A 97 -8.003 -17.786 1.569 1.00 0.00 N ATOM 144 CA LYS A 97 -6.633 -17.710 1.076 1.00 0.00 C ATOM 145 C LYS A 97 -6.528 -16.736 -0.093 1.00 0.00 C ATOM 146 O LYS A 97 -5.573 -15.967 -0.187 1.00 0.00 O ATOM 147 CB LYS A 97 -6.147 -19.096 0.643 1.00 0.00 C ATOM 148 CG LYS A 97 -4.661 -19.316 0.864 1.00 0.00 C ATOM 149 CD LYS A 97 -4.206 -20.654 0.307 1.00 0.00 C ATOM 150 CE LYS A 97 -2.987 -21.182 1.048 1.00 0.00 C ATOM 151 NZ LYS A 97 -1.873 -20.194 1.056 1.00 0.00 N ATOM 0 H LYS A 97 -8.427 -18.711 1.495 1.00 0.00 H new ATOM 0 HA LYS A 97 -6.002 -17.347 1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -6.704 -19.855 1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -6.373 -19.237 -0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -4.099 -18.513 0.388 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -4.440 -19.271 1.930 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -5.019 -21.376 0.382 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -3.971 -20.547 -0.752 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -3.263 -21.427 2.074 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -2.649 -22.107 0.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -1.010 -20.647 1.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -1.706 -19.852 0.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -2.125 -19.392 1.668 1.00 0.00 H new ATOM 165 N GLU A 98 -7.518 -16.774 -0.980 1.00 0.00 N ATOM 166 CA GLU A 98 -7.535 -15.893 -2.142 1.00 0.00 C ATOM 167 C GLU A 98 -7.647 -14.432 -1.715 1.00 0.00 C ATOM 168 O GLU A 98 -6.981 -13.559 -2.271 1.00 0.00 O ATOM 169 CB GLU A 98 -8.699 -16.256 -3.067 1.00 0.00 C ATOM 170 CG GLU A 98 -8.681 -15.508 -4.389 1.00 0.00 C ATOM 171 CD GLU A 98 -8.596 -16.439 -5.584 1.00 0.00 C ATOM 172 OE1 GLU A 98 -7.468 -16.810 -5.968 1.00 0.00 O ATOM 173 OE2 GLU A 98 -9.659 -16.795 -6.136 1.00 0.00 O ATOM 0 H GLU A 98 -8.317 -17.404 -0.916 1.00 0.00 H new ATOM 0 HA GLU A 98 -6.597 -16.025 -2.681 1.00 0.00 H new ATOM 0 HB2 GLU A 98 -8.674 -17.328 -3.265 1.00 0.00 H new ATOM 0 HB3 GLU A 98 -9.638 -16.048 -2.554 1.00 0.00 H new ATOM 0 HG2 GLU A 98 -9.582 -14.899 -4.470 1.00 0.00 H new ATOM 0 HG3 GLU A 98 -7.832 -14.825 -4.404 1.00 0.00 H new ATOM 180 N ARG A 99 -8.495 -14.174 -0.725 1.00 0.00 N ATOM 181 CA ARG A 99 -8.697 -12.820 -0.224 1.00 0.00 C ATOM 182 C ARG A 99 -7.422 -12.285 0.423 1.00 0.00 C ATOM 183 O ARG A 99 -7.183 -11.078 0.440 1.00 0.00 O ATOM 184 CB ARG A 99 -9.845 -12.792 0.786 1.00 0.00 C ATOM 185 CG ARG A 99 -10.959 -11.827 0.415 1.00 0.00 C ATOM 186 CD ARG A 99 -12.015 -12.499 -0.448 1.00 0.00 C ATOM 187 NE ARG A 99 -13.210 -12.842 0.317 1.00 0.00 N ATOM 188 CZ ARG A 99 -14.261 -13.467 -0.202 1.00 0.00 C ATOM 189 NH1 ARG A 99 -14.264 -13.816 -1.480 1.00 0.00 N ATOM 190 NH2 ARG A 99 -15.312 -13.745 0.559 1.00 0.00 N ATOM 0 H ARG A 99 -9.054 -14.885 -0.254 1.00 0.00 H new ATOM 0 HA ARG A 99 -8.952 -12.181 -1.069 1.00 0.00 H new ATOM 0 HB2 ARG A 99 -10.261 -13.795 0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 99 -9.450 -12.519 1.765 1.00 0.00 H new ATOM 0 HG2 ARG A 99 -11.422 -11.439 1.322 1.00 0.00 H new ATOM 0 HG3 ARG A 99 -10.540 -10.974 -0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 99 -12.288 -11.836 -1.269 1.00 0.00 H new ATOM 0 HD3 ARG A 99 -11.598 -13.402 -0.893 1.00 0.00 H new ATOM 0 HE ARG A 99 -13.240 -12.588 1.304 1.00 0.00 H new ATOM 0 HH11 ARG A 99 -13.458 -13.605 -2.068 1.00 0.00 H new ATOM 0 HH12 ARG A 99 -15.072 -14.296 -1.876 1.00 0.00 H new ATOM 0 HH21 ARG A 99 -15.313 -13.479 1.544 1.00 0.00 H new ATOM 0 HH22 ARG A 99 -16.118 -14.225 0.159 1.00 0.00 H new ATOM 204 N ALA A 100 -6.609 -13.191 0.955 1.00 0.00 N ATOM 205 CA ALA A 100 -5.359 -12.810 1.602 1.00 0.00 C ATOM 206 C ALA A 100 -4.319 -12.379 0.574 1.00 0.00 C ATOM 207 O ALA A 100 -3.516 -11.482 0.830 1.00 0.00 O ATOM 208 CB ALA A 100 -4.828 -13.962 2.442 1.00 0.00 C ATOM 0 H ALA A 100 -6.793 -14.194 0.951 1.00 0.00 H new ATOM 0 HA ALA A 100 -5.560 -11.961 2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 100 -3.894 -13.664 2.919 1.00 0.00 H new ATOM 0 HB2 ALA A 100 -5.560 -14.222 3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 100 -4.649 -14.826 1.802 1.00 0.00 H new ATOM 214 N GLU A 101 -4.338 -13.024 -0.588 1.00 0.00 N ATOM 215 CA GLU A 101 -3.394 -12.706 -1.653 1.00 0.00 C ATOM 216 C GLU A 101 -3.764 -11.391 -2.334 1.00 0.00 C ATOM 217 O GLU A 101 -2.896 -10.573 -2.641 1.00 0.00 O ATOM 218 CB GLU A 101 -3.357 -13.835 -2.686 1.00 0.00 C ATOM 219 CG GLU A 101 -2.032 -13.945 -3.420 1.00 0.00 C ATOM 220 CD GLU A 101 -1.954 -15.175 -4.304 1.00 0.00 C ATOM 221 OE1 GLU A 101 -2.709 -16.136 -4.048 1.00 0.00 O ATOM 222 OE2 GLU A 101 -1.140 -15.176 -5.250 1.00 0.00 O ATOM 0 H GLU A 101 -4.996 -13.769 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 101 -2.405 -12.598 -1.207 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -3.565 -14.781 -2.186 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -4.153 -13.677 -3.413 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.884 -13.054 -4.030 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -1.220 -13.972 -2.694 1.00 0.00 H new ATOM 229 N ARG A 102 -5.058 -11.196 -2.567 1.00 0.00 N ATOM 230 CA ARG A 102 -5.543 -9.982 -3.212 1.00 0.00 C ATOM 231 C ARG A 102 -5.052 -8.740 -2.475 1.00 0.00 C ATOM 232 O ARG A 102 -4.752 -7.718 -3.091 1.00 0.00 O ATOM 233 CB ARG A 102 -7.072 -9.985 -3.267 1.00 0.00 C ATOM 234 CG ARG A 102 -7.633 -10.462 -4.597 1.00 0.00 C ATOM 235 CD ARG A 102 -9.071 -10.934 -4.458 1.00 0.00 C ATOM 236 NE ARG A 102 -9.931 -10.386 -5.504 1.00 0.00 N ATOM 237 CZ ARG A 102 -9.914 -10.805 -6.764 1.00 0.00 C ATOM 238 NH1 ARG A 102 -9.086 -11.772 -7.133 1.00 0.00 N ATOM 239 NH2 ARG A 102 -10.727 -10.257 -7.658 1.00 0.00 N ATOM 0 H ARG A 102 -5.789 -11.863 -2.319 1.00 0.00 H new ATOM 0 HA ARG A 102 -5.149 -9.959 -4.228 1.00 0.00 H new ATOM 0 HB2 ARG A 102 -7.454 -10.624 -2.471 1.00 0.00 H new ATOM 0 HB3 ARG A 102 -7.436 -8.977 -3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 102 -7.583 -9.652 -5.325 1.00 0.00 H new ATOM 0 HG3 ARG A 102 -7.018 -11.275 -4.982 1.00 0.00 H new ATOM 0 HD2 ARG A 102 -9.101 -12.023 -4.498 1.00 0.00 H new ATOM 0 HD3 ARG A 102 -9.456 -10.640 -3.481 1.00 0.00 H new ATOM 0 HE ARG A 102 -10.580 -9.641 -5.253 1.00 0.00 H new ATOM 0 HH11 ARG A 102 -8.460 -12.196 -6.449 1.00 0.00 H new ATOM 0 HH12 ARG A 102 -9.075 -12.092 -8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 102 -11.366 -9.513 -7.378 1.00 0.00 H new ATOM 0 HH22 ARG A 102 -10.713 -10.580 -8.626 1.00 0.00 H new ATOM 253 N ARG A 103 -4.974 -8.837 -1.151 1.00 0.00 N ATOM 254 CA ARG A 103 -4.522 -7.721 -0.329 1.00 0.00 C ATOM 255 C ARG A 103 -3.026 -7.482 -0.512 1.00 0.00 C ATOM 256 O ARG A 103 -2.541 -6.361 -0.355 1.00 0.00 O ATOM 257 CB ARG A 103 -4.830 -7.988 1.145 1.00 0.00 C ATOM 258 CG ARG A 103 -6.257 -7.646 1.541 1.00 0.00 C ATOM 259 CD ARG A 103 -6.552 -8.058 2.975 1.00 0.00 C ATOM 260 NE ARG A 103 -7.237 -7.003 3.717 1.00 0.00 N ATOM 261 CZ ARG A 103 -6.635 -5.904 4.156 1.00 0.00 C ATOM 262 NH1 ARG A 103 -5.343 -5.715 3.927 1.00 0.00 N ATOM 263 NH2 ARG A 103 -7.326 -4.990 4.824 1.00 0.00 N ATOM 0 H ARG A 103 -5.218 -9.677 -0.626 1.00 0.00 H new ATOM 0 HA ARG A 103 -5.057 -6.827 -0.649 1.00 0.00 H new ATOM 0 HB2 ARG A 103 -4.644 -9.040 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 103 -4.142 -7.409 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 103 -6.420 -6.574 1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 103 -6.952 -8.146 0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 103 -7.166 -8.958 2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 103 -5.619 -8.309 3.479 1.00 0.00 H new ATOM 0 HE ARG A 103 -8.232 -7.117 3.908 1.00 0.00 H new ATOM 0 HH11 ARG A 103 -4.809 -6.415 3.412 1.00 0.00 H new ATOM 0 HH12 ARG A 103 -4.883 -4.870 4.266 1.00 0.00 H new ATOM 0 HH21 ARG A 103 -8.321 -5.131 5.001 1.00 0.00 H new ATOM 0 HH22 ARG A 103 -6.863 -4.146 5.161 1.00 0.00 H new ATOM 277 N LEU A 104 -2.299 -8.544 -0.845 1.00 0.00 N ATOM 278 CA LEU A 104 -0.858 -8.451 -1.048 1.00 0.00 C ATOM 279 C LEU A 104 -0.538 -7.754 -2.367 1.00 0.00 C ATOM 280 O LEU A 104 0.346 -6.901 -2.430 1.00 0.00 O ATOM 281 CB LEU A 104 -0.229 -9.845 -1.030 1.00 0.00 C ATOM 282 CG LEU A 104 -0.206 -10.553 0.326 1.00 0.00 C ATOM 283 CD1 LEU A 104 -0.059 -12.055 0.141 1.00 0.00 C ATOM 284 CD2 LEU A 104 0.919 -10.008 1.193 1.00 0.00 C ATOM 0 H LEU A 104 -2.684 -9.479 -0.980 1.00 0.00 H new ATOM 0 HA LEU A 104 -0.439 -7.860 -0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -0.769 -10.475 -1.737 1.00 0.00 H new ATOM 0 HB3 LEU A 104 0.796 -9.764 -1.393 1.00 0.00 H new ATOM 0 HG LEU A 104 -1.153 -10.361 0.831 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -0.045 -12.542 1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -0.899 -12.434 -0.441 1.00 0.00 H new ATOM 0 HD13 LEU A 104 0.872 -12.267 -0.385 1.00 0.00 H new ATOM 0 HD21 LEU A 104 0.920 -10.523 2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 104 1.874 -10.169 0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 104 0.770 -8.940 1.354 1.00 0.00 H new ATOM 296 N GLN A 105 -1.266 -8.123 -3.417 1.00 0.00 N ATOM 297 CA GLN A 105 -1.060 -7.532 -4.734 1.00 0.00 C ATOM 298 C GLN A 105 -1.387 -6.043 -4.720 1.00 0.00 C ATOM 299 O GLN A 105 -0.766 -5.253 -5.431 1.00 0.00 O ATOM 300 CB GLN A 105 -1.922 -8.246 -5.777 1.00 0.00 C ATOM 301 CG GLN A 105 -1.218 -8.456 -7.107 1.00 0.00 C ATOM 302 CD GLN A 105 -1.439 -7.309 -8.073 1.00 0.00 C ATOM 303 OE1 GLN A 105 -2.280 -6.440 -7.840 1.00 0.00 O ATOM 304 NE2 GLN A 105 -0.683 -7.299 -9.164 1.00 0.00 N ATOM 0 H GLN A 105 -2.003 -8.828 -3.381 1.00 0.00 H new ATOM 0 HA GLN A 105 -0.009 -7.652 -4.998 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -2.229 -9.214 -5.381 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -2.830 -7.667 -5.944 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -0.149 -8.578 -6.932 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -1.574 -9.381 -7.560 1.00 0.00 H new ATOM 0 HE21 GLN A 105 0.002 -8.039 -9.317 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -0.787 -6.551 -9.849 1.00 0.00 H new ATOM 313 N SER A 106 -2.367 -5.665 -3.904 1.00 0.00 N ATOM 314 CA SER A 106 -2.780 -4.270 -3.800 1.00 0.00 C ATOM 315 C SER A 106 -1.618 -3.392 -3.348 1.00 0.00 C ATOM 316 O SER A 106 -1.434 -2.283 -3.848 1.00 0.00 O ATOM 317 CB SER A 106 -3.948 -4.134 -2.821 1.00 0.00 C ATOM 318 OG SER A 106 -4.483 -2.822 -2.845 1.00 0.00 O ATOM 0 H SER A 106 -2.889 -6.305 -3.306 1.00 0.00 H new ATOM 0 HA SER A 106 -3.102 -3.937 -4.787 1.00 0.00 H new ATOM 0 HB2 SER A 106 -4.727 -4.852 -3.077 1.00 0.00 H new ATOM 0 HB3 SER A 106 -3.611 -4.375 -1.813 1.00 0.00 H new ATOM 0 HG SER A 106 -5.229 -2.761 -2.212 1.00 0.00 H new ATOM 324 N GLN A 107 -0.836 -3.897 -2.399 1.00 0.00 N ATOM 325 CA GLN A 107 0.307 -3.159 -1.878 1.00 0.00 C ATOM 326 C GLN A 107 1.331 -2.894 -2.978 1.00 0.00 C ATOM 327 O GLN A 107 2.042 -1.890 -2.947 1.00 0.00 O ATOM 328 CB GLN A 107 0.962 -3.932 -0.731 1.00 0.00 C ATOM 329 CG GLN A 107 2.241 -3.292 -0.218 1.00 0.00 C ATOM 330 CD GLN A 107 2.743 -3.934 1.060 1.00 0.00 C ATOM 331 OE1 GLN A 107 2.353 -3.541 2.160 1.00 0.00 O ATOM 332 NE2 GLN A 107 3.614 -4.927 0.922 1.00 0.00 N ATOM 0 H GLN A 107 -0.974 -4.815 -1.976 1.00 0.00 H new ATOM 0 HA GLN A 107 -0.052 -2.201 -1.502 1.00 0.00 H new ATOM 0 HB2 GLN A 107 0.252 -4.015 0.092 1.00 0.00 H new ATOM 0 HB3 GLN A 107 1.182 -4.946 -1.066 1.00 0.00 H new ATOM 0 HG2 GLN A 107 3.012 -3.366 -0.984 1.00 0.00 H new ATOM 0 HG3 GLN A 107 2.067 -2.230 -0.043 1.00 0.00 H new ATOM 0 HE21 GLN A 107 3.910 -5.220 -0.009 1.00 0.00 H new ATOM 0 HE22 GLN A 107 3.987 -5.396 1.747 1.00 0.00 H new ATOM 341 N GLN A 108 1.398 -3.801 -3.946 1.00 0.00 N ATOM 342 CA GLN A 108 2.336 -3.665 -5.055 1.00 0.00 C ATOM 343 C GLN A 108 2.005 -2.439 -5.900 1.00 0.00 C ATOM 344 O GLN A 108 2.886 -1.645 -6.230 1.00 0.00 O ATOM 345 CB GLN A 108 2.313 -4.921 -5.928 1.00 0.00 C ATOM 346 CG GLN A 108 3.659 -5.256 -6.548 1.00 0.00 C ATOM 347 CD GLN A 108 3.841 -6.743 -6.781 1.00 0.00 C ATOM 348 OE1 GLN A 108 3.664 -7.552 -5.869 1.00 0.00 O ATOM 349 NE2 GLN A 108 4.196 -7.112 -8.006 1.00 0.00 N ATOM 0 H GLN A 108 0.815 -4.637 -3.986 1.00 0.00 H new ATOM 0 HA GLN A 108 3.335 -3.539 -4.639 1.00 0.00 H new ATOM 0 HB2 GLN A 108 1.980 -5.766 -5.325 1.00 0.00 H new ATOM 0 HB3 GLN A 108 1.579 -4.787 -6.723 1.00 0.00 H new ATOM 0 HG2 GLN A 108 3.759 -4.729 -7.497 1.00 0.00 H new ATOM 0 HG3 GLN A 108 4.455 -4.894 -5.897 1.00 0.00 H new ATOM 0 HE21 GLN A 108 4.332 -6.408 -8.731 1.00 0.00 H new ATOM 0 HE22 GLN A 108 4.333 -8.100 -8.222 1.00 0.00 H new ATOM 358 N ASP A 109 0.731 -2.291 -6.246 1.00 0.00 N ATOM 359 CA ASP A 109 0.284 -1.161 -7.052 1.00 0.00 C ATOM 360 C ASP A 109 -0.366 -0.093 -6.178 1.00 0.00 C ATOM 361 O ASP A 109 -1.386 0.490 -6.547 1.00 0.00 O ATOM 362 CB ASP A 109 -0.702 -1.629 -8.124 1.00 0.00 C ATOM 363 CG ASP A 109 -1.936 -2.278 -7.531 1.00 0.00 C ATOM 364 OD1 ASP A 109 -1.818 -3.400 -6.994 1.00 0.00 O ATOM 365 OD2 ASP A 109 -3.021 -1.664 -7.601 1.00 0.00 O ATOM 0 H ASP A 109 -0.010 -2.939 -5.981 1.00 0.00 H new ATOM 0 HA ASP A 109 1.157 -0.726 -7.538 1.00 0.00 H new ATOM 0 HB2 ASP A 109 -1.001 -0.777 -8.735 1.00 0.00 H new ATOM 0 HB3 ASP A 109 -0.205 -2.338 -8.786 1.00 0.00 H new ATOM 370 N ASP A 110 0.231 0.158 -5.018 1.00 0.00 N ATOM 371 CA ASP A 110 -0.290 1.155 -4.090 1.00 0.00 C ATOM 372 C ASP A 110 0.508 2.452 -4.183 1.00 0.00 C ATOM 373 O ASP A 110 -0.016 3.535 -3.922 1.00 0.00 O ATOM 374 CB ASP A 110 -0.252 0.620 -2.658 1.00 0.00 C ATOM 375 CG ASP A 110 -0.932 1.551 -1.674 1.00 0.00 C ATOM 376 OD1 ASP A 110 -2.169 1.460 -1.529 1.00 0.00 O ATOM 377 OD2 ASP A 110 -0.228 2.371 -1.049 1.00 0.00 O ATOM 0 H ASP A 110 1.076 -0.315 -4.698 1.00 0.00 H new ATOM 0 HA ASP A 110 -1.324 1.365 -4.363 1.00 0.00 H new ATOM 0 HB2 ASP A 110 -0.737 -0.356 -2.625 1.00 0.00 H new ATOM 0 HB3 ASP A 110 0.785 0.471 -2.356 1.00 0.00 H new ATOM 382 N ILE A 111 1.778 2.334 -4.557 1.00 0.00 N ATOM 383 CA ILE A 111 2.647 3.497 -4.683 1.00 0.00 C ATOM 384 C ILE A 111 2.125 4.460 -5.744 1.00 0.00 C ATOM 385 O ILE A 111 2.289 5.675 -5.629 1.00 0.00 O ATOM 386 CB ILE A 111 4.088 3.087 -5.043 1.00 0.00 C ATOM 387 CG1 ILE A 111 4.993 4.319 -5.098 1.00 0.00 C ATOM 388 CG2 ILE A 111 4.112 2.345 -6.371 1.00 0.00 C ATOM 389 CD1 ILE A 111 6.166 4.250 -4.145 1.00 0.00 C ATOM 0 H ILE A 111 2.227 1.445 -4.778 1.00 0.00 H new ATOM 0 HA ILE A 111 2.651 3.995 -3.713 1.00 0.00 H new ATOM 0 HB ILE A 111 4.464 2.418 -4.269 1.00 0.00 H new ATOM 0 HG12 ILE A 111 5.368 4.440 -6.114 1.00 0.00 H new ATOM 0 HG13 ILE A 111 4.401 5.205 -4.869 1.00 0.00 H new ATOM 0 HG21 ILE A 111 5.137 2.062 -6.611 1.00 0.00 H new ATOM 0 HG22 ILE A 111 3.496 1.449 -6.298 1.00 0.00 H new ATOM 0 HG23 ILE A 111 3.720 2.992 -7.156 1.00 0.00 H new ATOM 0 HD11 ILE A 111 6.764 5.156 -4.238 1.00 0.00 H new ATOM 0 HD12 ILE A 111 5.799 4.161 -3.122 1.00 0.00 H new ATOM 0 HD13 ILE A 111 6.781 3.383 -4.387 1.00 0.00 H new ATOM 401 N ASP A 112 1.495 3.910 -6.776 1.00 0.00 N ATOM 402 CA ASP A 112 0.946 4.720 -7.857 1.00 0.00 C ATOM 403 C ASP A 112 -0.310 5.456 -7.401 1.00 0.00 C ATOM 404 O ASP A 112 -0.457 6.656 -7.632 1.00 0.00 O ATOM 405 CB ASP A 112 0.626 3.843 -9.069 1.00 0.00 C ATOM 406 CG ASP A 112 1.814 3.684 -9.998 1.00 0.00 C ATOM 407 OD1 ASP A 112 2.584 4.655 -10.146 1.00 0.00 O ATOM 408 OD2 ASP A 112 1.971 2.589 -10.577 1.00 0.00 O ATOM 0 H ASP A 112 1.352 2.906 -6.887 1.00 0.00 H new ATOM 0 HA ASP A 112 1.696 5.459 -8.141 1.00 0.00 H new ATOM 0 HB2 ASP A 112 0.302 2.860 -8.727 1.00 0.00 H new ATOM 0 HB3 ASP A 112 -0.207 4.280 -9.620 1.00 0.00 H new ATOM 413 N PHE A 113 -1.213 4.728 -6.752 1.00 0.00 N ATOM 414 CA PHE A 113 -2.458 5.311 -6.265 1.00 0.00 C ATOM 415 C PHE A 113 -2.182 6.387 -5.218 1.00 0.00 C ATOM 416 O PHE A 113 -2.945 7.342 -5.076 1.00 0.00 O ATOM 417 CB PHE A 113 -3.357 4.225 -5.670 1.00 0.00 C ATOM 418 CG PHE A 113 -4.650 4.044 -6.413 1.00 0.00 C ATOM 419 CD1 PHE A 113 -5.522 5.107 -6.580 1.00 0.00 C ATOM 420 CD2 PHE A 113 -4.993 2.811 -6.943 1.00 0.00 C ATOM 421 CE1 PHE A 113 -6.713 4.945 -7.263 1.00 0.00 C ATOM 422 CE2 PHE A 113 -6.182 2.643 -7.628 1.00 0.00 C ATOM 423 CZ PHE A 113 -7.044 3.711 -7.786 1.00 0.00 C ATOM 0 H PHE A 113 -1.106 3.734 -6.551 1.00 0.00 H new ATOM 0 HA PHE A 113 -2.968 5.773 -7.110 1.00 0.00 H new ATOM 0 HB2 PHE A 113 -2.815 3.279 -5.664 1.00 0.00 H new ATOM 0 HB3 PHE A 113 -3.576 4.474 -4.632 1.00 0.00 H new ATOM 0 HD1 PHE A 113 -5.268 6.074 -6.172 1.00 0.00 H new ATOM 0 HD2 PHE A 113 -4.324 1.972 -6.820 1.00 0.00 H new ATOM 0 HE1 PHE A 113 -7.383 5.783 -7.387 1.00 0.00 H new ATOM 0 HE2 PHE A 113 -6.437 1.677 -8.039 1.00 0.00 H new ATOM 0 HZ PHE A 113 -7.975 3.581 -8.318 1.00 0.00 H new ATOM 433 N LYS A 114 -1.085 6.223 -4.486 1.00 0.00 N ATOM 434 CA LYS A 114 -0.705 7.179 -3.452 1.00 0.00 C ATOM 435 C LYS A 114 -0.361 8.533 -4.063 1.00 0.00 C ATOM 436 O LYS A 114 -0.737 9.578 -3.531 1.00 0.00 O ATOM 437 CB LYS A 114 0.489 6.650 -2.654 1.00 0.00 C ATOM 438 CG LYS A 114 0.192 6.452 -1.177 1.00 0.00 C ATOM 439 CD LYS A 114 1.102 5.401 -0.562 1.00 0.00 C ATOM 440 CE LYS A 114 0.767 5.162 0.903 1.00 0.00 C ATOM 441 NZ LYS A 114 1.990 5.129 1.752 1.00 0.00 N ATOM 0 H LYS A 114 -0.443 5.437 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 114 -1.555 7.308 -2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 114 0.810 5.700 -3.082 1.00 0.00 H new ATOM 0 HB3 LYS A 114 1.322 7.345 -2.759 1.00 0.00 H new ATOM 0 HG2 LYS A 114 0.318 7.398 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 114 -0.849 6.153 -1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 114 1.007 4.467 -1.115 1.00 0.00 H new ATOM 0 HD3 LYS A 114 2.140 5.720 -0.652 1.00 0.00 H new ATOM 0 HE2 LYS A 114 0.100 5.949 1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 114 0.229 4.219 1.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 114 1.720 4.964 2.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 114 2.615 4.362 1.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 114 2.490 6.038 1.676 1.00 0.00 H new ATOM 455 N ARG A 115 0.354 8.508 -5.184 1.00 0.00 N ATOM 456 CA ARG A 115 0.747 9.734 -5.866 1.00 0.00 C ATOM 457 C ARG A 115 -0.423 10.319 -6.652 1.00 0.00 C ATOM 458 O ARG A 115 -0.578 11.536 -6.740 1.00 0.00 O ATOM 459 CB ARG A 115 1.923 9.465 -6.807 1.00 0.00 C ATOM 460 CG ARG A 115 3.181 10.238 -6.447 1.00 0.00 C ATOM 461 CD ARG A 115 4.069 9.448 -5.499 1.00 0.00 C ATOM 462 NE ARG A 115 5.178 10.252 -4.991 1.00 0.00 N ATOM 463 CZ ARG A 115 5.931 9.894 -3.956 1.00 0.00 C ATOM 464 NH1 ARG A 115 5.695 8.754 -3.323 1.00 0.00 N ATOM 465 NH2 ARG A 115 6.922 10.679 -3.553 1.00 0.00 N ATOM 0 H ARG A 115 0.672 7.652 -5.638 1.00 0.00 H new ATOM 0 HA ARG A 115 1.053 10.458 -5.110 1.00 0.00 H new ATOM 0 HB2 ARG A 115 2.147 8.398 -6.798 1.00 0.00 H new ATOM 0 HB3 ARG A 115 1.629 9.721 -7.825 1.00 0.00 H new ATOM 0 HG2 ARG A 115 3.736 10.475 -7.355 1.00 0.00 H new ATOM 0 HG3 ARG A 115 2.907 11.186 -5.985 1.00 0.00 H new ATOM 0 HD2 ARG A 115 3.473 9.083 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 115 4.463 8.573 -6.016 1.00 0.00 H new ATOM 0 HE ARG A 115 5.386 11.136 -5.456 1.00 0.00 H new ATOM 0 HH11 ARG A 115 4.934 8.148 -3.630 1.00 0.00 H new ATOM 0 HH12 ARG A 115 6.275 8.482 -2.529 1.00 0.00 H new ATOM 0 HH21 ARG A 115 7.106 11.557 -4.038 1.00 0.00 H new ATOM 0 HH22 ARG A 115 7.500 10.404 -2.759 1.00 0.00 H new ATOM 479 N ALA A 116 -1.242 9.442 -7.223 1.00 0.00 N ATOM 480 CA ALA A 116 -2.399 9.871 -8.000 1.00 0.00 C ATOM 481 C ALA A 116 -3.335 10.733 -7.161 1.00 0.00 C ATOM 482 O ALA A 116 -3.923 11.692 -7.660 1.00 0.00 O ATOM 483 CB ALA A 116 -3.141 8.662 -8.551 1.00 0.00 C ATOM 0 H ALA A 116 -1.126 8.430 -7.162 1.00 0.00 H new ATOM 0 HA ALA A 116 -2.043 10.476 -8.834 1.00 0.00 H new ATOM 0 HB1 ALA A 116 -4.003 8.996 -9.129 1.00 0.00 H new ATOM 0 HB2 ALA A 116 -2.474 8.087 -9.193 1.00 0.00 H new ATOM 0 HB3 ALA A 116 -3.479 8.035 -7.726 1.00 0.00 H new ATOM 489 N GLU A 117 -3.469 10.383 -5.886 1.00 0.00 N ATOM 490 CA GLU A 117 -4.336 11.126 -4.978 1.00 0.00 C ATOM 491 C GLU A 117 -3.745 12.496 -4.659 1.00 0.00 C ATOM 492 O GLU A 117 -4.474 13.454 -4.400 1.00 0.00 O ATOM 493 CB GLU A 117 -4.552 10.338 -3.684 1.00 0.00 C ATOM 494 CG GLU A 117 -5.987 9.880 -3.482 1.00 0.00 C ATOM 495 CD GLU A 117 -6.097 8.384 -3.264 1.00 0.00 C ATOM 496 OE1 GLU A 117 -5.188 7.808 -2.630 1.00 0.00 O ATOM 497 OE2 GLU A 117 -7.092 7.789 -3.727 1.00 0.00 O ATOM 0 H GLU A 117 -2.989 9.591 -5.458 1.00 0.00 H new ATOM 0 HA GLU A 117 -5.297 11.270 -5.472 1.00 0.00 H new ATOM 0 HB2 GLU A 117 -3.898 9.466 -3.686 1.00 0.00 H new ATOM 0 HB3 GLU A 117 -4.255 10.957 -2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 117 -6.413 10.401 -2.624 1.00 0.00 H new ATOM 0 HG3 GLU A 117 -6.580 10.161 -4.352 1.00 0.00 H new ATOM 504 N LEU A 118 -2.420 12.581 -4.680 1.00 0.00 N ATOM 505 CA LEU A 118 -1.729 13.834 -4.393 1.00 0.00 C ATOM 506 C LEU A 118 -2.174 14.933 -5.352 1.00 0.00 C ATOM 507 O LEU A 118 -2.178 16.113 -5.000 1.00 0.00 O ATOM 508 CB LEU A 118 -0.215 13.638 -4.492 1.00 0.00 C ATOM 509 CG LEU A 118 0.600 14.084 -3.278 1.00 0.00 C ATOM 510 CD1 LEU A 118 1.035 12.882 -2.455 1.00 0.00 C ATOM 511 CD2 LEU A 118 1.809 14.898 -3.717 1.00 0.00 C ATOM 0 H LEU A 118 -1.802 11.798 -4.893 1.00 0.00 H new ATOM 0 HA LEU A 118 -1.985 14.137 -3.378 1.00 0.00 H new ATOM 0 HB2 LEU A 118 -0.016 12.581 -4.669 1.00 0.00 H new ATOM 0 HB3 LEU A 118 0.145 14.181 -5.366 1.00 0.00 H new ATOM 0 HG LEU A 118 -0.031 14.716 -2.653 1.00 0.00 H new ATOM 0 HD11 LEU A 118 1.614 13.220 -1.595 1.00 0.00 H new ATOM 0 HD12 LEU A 118 0.155 12.340 -2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 118 1.649 12.223 -3.069 1.00 0.00 H new ATOM 0 HD21 LEU A 118 2.377 15.207 -2.840 1.00 0.00 H new ATOM 0 HD22 LEU A 118 2.442 14.290 -4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 118 1.475 15.781 -4.262 1.00 0.00 H new ATOM 523 N ALA A 119 -2.551 14.538 -6.564 1.00 0.00 N ATOM 524 CA ALA A 119 -3.003 15.490 -7.571 1.00 0.00 C ATOM 525 C ALA A 119 -4.466 15.862 -7.358 1.00 0.00 C ATOM 526 O ALA A 119 -4.897 16.958 -7.719 1.00 0.00 O ATOM 527 CB ALA A 119 -2.800 14.917 -8.966 1.00 0.00 C ATOM 0 H ALA A 119 -2.552 13.566 -6.872 1.00 0.00 H new ATOM 0 HA ALA A 119 -2.407 16.397 -7.472 1.00 0.00 H new ATOM 0 HB1 ALA A 119 -3.142 15.638 -9.709 1.00 0.00 H new ATOM 0 HB2 ALA A 119 -1.742 14.708 -9.123 1.00 0.00 H new ATOM 0 HB3 ALA A 119 -3.371 13.994 -9.067 1.00 0.00 H new ATOM 533 N LEU A 120 -5.225 14.944 -6.771 1.00 0.00 N ATOM 534 CA LEU A 120 -6.642 15.176 -6.509 1.00 0.00 C ATOM 535 C LEU A 120 -6.829 16.173 -5.370 1.00 0.00 C ATOM 536 O LEU A 120 -7.624 17.107 -5.473 1.00 0.00 O ATOM 537 CB LEU A 120 -7.340 13.858 -6.169 1.00 0.00 C ATOM 538 CG LEU A 120 -8.865 13.857 -6.287 1.00 0.00 C ATOM 539 CD1 LEU A 120 -9.303 13.106 -7.535 1.00 0.00 C ATOM 540 CD2 LEU A 120 -9.495 13.244 -5.045 1.00 0.00 C ATOM 0 H LEU A 120 -4.884 14.032 -6.467 1.00 0.00 H new ATOM 0 HA LEU A 120 -7.089 15.595 -7.410 1.00 0.00 H new ATOM 0 HB2 LEU A 120 -6.944 13.081 -6.823 1.00 0.00 H new ATOM 0 HB3 LEU A 120 -7.074 13.582 -5.149 1.00 0.00 H new ATOM 0 HG LEU A 120 -9.205 14.889 -6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 120 -10.391 13.116 -7.602 1.00 0.00 H new ATOM 0 HD12 LEU A 120 -8.881 13.588 -8.417 1.00 0.00 H new ATOM 0 HD13 LEU A 120 -8.952 12.075 -7.482 1.00 0.00 H new ATOM 0 HD21 LEU A 120 -10.580 13.251 -5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 120 -9.148 12.217 -4.930 1.00 0.00 H new ATOM 0 HD23 LEU A 120 -9.208 13.824 -4.168 1.00 0.00 H new ATOM 552 N LYS A 121 -6.089 15.969 -4.286 1.00 0.00 N ATOM 553 CA LYS A 121 -6.170 16.852 -3.128 1.00 0.00 C ATOM 554 C LYS A 121 -4.788 17.091 -2.528 1.00 0.00 C ATOM 555 O LYS A 121 -3.982 16.167 -2.415 1.00 0.00 O ATOM 556 CB LYS A 121 -7.100 16.254 -2.070 1.00 0.00 C ATOM 557 CG LYS A 121 -6.616 14.926 -1.514 1.00 0.00 C ATOM 558 CD LYS A 121 -7.777 14.029 -1.119 1.00 0.00 C ATOM 559 CE LYS A 121 -7.304 12.628 -0.765 1.00 0.00 C ATOM 560 NZ LYS A 121 -8.398 11.625 -0.889 1.00 0.00 N ATOM 0 H LYS A 121 -5.426 15.200 -4.185 1.00 0.00 H new ATOM 0 HA LYS A 121 -6.573 17.809 -3.459 1.00 0.00 H new ATOM 0 HB2 LYS A 121 -7.207 16.964 -1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 121 -8.090 16.117 -2.505 1.00 0.00 H new ATOM 0 HG2 LYS A 121 -6.002 14.421 -2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 121 -5.981 15.104 -0.646 1.00 0.00 H new ATOM 0 HD2 LYS A 121 -8.300 14.463 -0.267 1.00 0.00 H new ATOM 0 HD3 LYS A 121 -8.493 13.976 -1.939 1.00 0.00 H new ATOM 0 HE2 LYS A 121 -6.478 12.347 -1.419 1.00 0.00 H new ATOM 0 HE3 LYS A 121 -6.919 12.621 0.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 -8.035 10.683 -0.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 -9.176 11.878 -0.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 -8.748 11.613 -1.868 1.00 0.00 H new ATOM 574 N ARG A 122 -4.522 18.335 -2.144 1.00 0.00 N ATOM 575 CA ARG A 122 -3.238 18.694 -1.556 1.00 0.00 C ATOM 576 C ARG A 122 -3.409 19.137 -0.105 1.00 0.00 C ATOM 577 O ARG A 122 -2.503 19.722 0.487 1.00 0.00 O ATOM 578 CB ARG A 122 -2.576 19.811 -2.366 1.00 0.00 C ATOM 579 CG ARG A 122 -1.064 19.853 -2.222 1.00 0.00 C ATOM 580 CD ARG A 122 -0.372 19.642 -3.559 1.00 0.00 C ATOM 581 NE ARG A 122 -0.757 20.653 -4.541 1.00 0.00 N ATOM 582 CZ ARG A 122 -0.169 20.790 -5.724 1.00 0.00 C ATOM 583 NH1 ARG A 122 0.826 19.984 -6.071 1.00 0.00 N ATOM 584 NH2 ARG A 122 -0.575 21.733 -6.563 1.00 0.00 N ATOM 0 H ARG A 122 -5.179 19.111 -2.230 1.00 0.00 H new ATOM 0 HA ARG A 122 -2.599 17.812 -1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 122 -2.829 19.684 -3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 122 -2.989 20.770 -2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 122 -0.764 20.813 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 122 -0.743 19.084 -1.519 1.00 0.00 H new ATOM 0 HD2 ARG A 122 0.708 19.669 -3.416 1.00 0.00 H new ATOM 0 HD3 ARG A 122 -0.619 18.652 -3.942 1.00 0.00 H new ATOM 0 HE ARG A 122 -1.519 21.288 -4.305 1.00 0.00 H new ATOM 0 HH11 ARG A 122 1.141 19.257 -5.429 1.00 0.00 H new ATOM 0 HH12 ARG A 122 1.276 20.091 -6.980 1.00 0.00 H new ATOM 0 HH21 ARG A 122 -1.340 22.355 -6.300 1.00 0.00 H new ATOM 0 HH22 ARG A 122 -0.122 21.837 -7.471 1.00 0.00 H new ATOM 598 N ALA A 123 -4.578 18.854 0.460 1.00 0.00 N ATOM 599 CA ALA A 123 -4.867 19.221 1.841 1.00 0.00 C ATOM 600 C ALA A 123 -4.275 18.208 2.815 1.00 0.00 C ATOM 601 O ALA A 123 -3.899 18.555 3.933 1.00 0.00 O ATOM 602 CB ALA A 123 -6.369 19.342 2.051 1.00 0.00 C ATOM 0 H ALA A 123 -5.340 18.372 -0.017 1.00 0.00 H new ATOM 0 HA ALA A 123 -4.404 20.188 2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 123 -6.571 19.616 3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 123 -6.768 20.109 1.388 1.00 0.00 H new ATOM 0 HB3 ALA A 123 -6.845 18.387 1.829 1.00 0.00 H new ATOM 608 N MET A 124 -4.195 16.954 2.380 1.00 0.00 N ATOM 609 CA MET A 124 -3.648 15.890 3.215 1.00 0.00 C ATOM 610 C MET A 124 -2.263 16.264 3.732 1.00 0.00 C ATOM 611 O MET A 124 -1.989 16.162 4.927 1.00 0.00 O ATOM 612 CB MET A 124 -3.574 14.581 2.426 1.00 0.00 C ATOM 613 CG MET A 124 -4.220 13.405 3.139 1.00 0.00 C ATOM 614 SD MET A 124 -3.304 11.868 2.913 1.00 0.00 S ATOM 615 CE MET A 124 -3.579 11.565 1.169 1.00 0.00 C ATOM 0 H MET A 124 -4.501 16.650 1.456 1.00 0.00 H new ATOM 0 HA MET A 124 -4.311 15.754 4.069 1.00 0.00 H new ATOM 0 HB2 MET A 124 -4.059 14.721 1.460 1.00 0.00 H new ATOM 0 HB3 MET A 124 -2.529 14.345 2.227 1.00 0.00 H new ATOM 0 HG2 MET A 124 -4.294 13.626 4.204 1.00 0.00 H new ATOM 0 HG3 MET A 124 -5.237 13.275 2.769 1.00 0.00 H new ATOM 0 HE1 MET A 124 -3.073 10.645 0.875 1.00 0.00 H new ATOM 0 HE2 MET A 124 -4.648 11.467 0.981 1.00 0.00 H new ATOM 0 HE3 MET A 124 -3.183 12.398 0.588 1.00 0.00 H new ATOM 625 N ASN A 125 -1.394 16.697 2.825 1.00 0.00 N ATOM 626 CA ASN A 125 -0.036 17.085 3.191 1.00 0.00 C ATOM 627 C ASN A 125 -0.051 18.227 4.203 1.00 0.00 C ATOM 628 O ASN A 125 0.851 18.347 5.032 1.00 0.00 O ATOM 629 CB ASN A 125 0.750 17.501 1.947 1.00 0.00 C ATOM 630 CG ASN A 125 1.407 16.322 1.257 1.00 0.00 C ATOM 631 OD1 ASN A 125 2.356 15.734 1.777 1.00 0.00 O ATOM 632 ND2 ASN A 125 0.903 15.970 0.080 1.00 0.00 N ATOM 0 H ASN A 125 -1.605 16.788 1.831 1.00 0.00 H new ATOM 0 HA ASN A 125 0.451 16.224 3.649 1.00 0.00 H new ATOM 0 HB2 ASN A 125 0.080 18.000 1.247 1.00 0.00 H new ATOM 0 HB3 ASN A 125 1.514 18.225 2.229 1.00 0.00 H new ATOM 0 HD21 ASN A 125 1.303 15.183 -0.431 1.00 0.00 H new ATOM 0 HD22 ASN A 125 0.116 16.486 -0.313 1.00 0.00 H new ATOM 639 N ARG A 126 -1.082 19.063 4.128 1.00 0.00 N ATOM 640 CA ARG A 126 -1.214 20.196 5.037 1.00 0.00 C ATOM 641 C ARG A 126 -1.372 19.721 6.478 1.00 0.00 C ATOM 642 O ARG A 126 -0.880 20.358 7.411 1.00 0.00 O ATOM 643 CB ARG A 126 -2.413 21.059 4.639 1.00 0.00 C ATOM 644 CG ARG A 126 -2.058 22.515 4.389 1.00 0.00 C ATOM 645 CD ARG A 126 -1.513 23.179 5.644 1.00 0.00 C ATOM 646 NE ARG A 126 -2.272 24.373 6.005 1.00 0.00 N ATOM 647 CZ ARG A 126 -2.056 25.073 7.114 1.00 0.00 C ATOM 648 NH1 ARG A 126 -1.109 24.700 7.964 1.00 0.00 N ATOM 649 NH2 ARG A 126 -2.788 26.148 7.373 1.00 0.00 N ATOM 0 H ARG A 126 -1.837 18.977 3.448 1.00 0.00 H new ATOM 0 HA ARG A 126 -0.305 20.794 4.967 1.00 0.00 H new ATOM 0 HB2 ARG A 126 -2.866 20.644 3.738 1.00 0.00 H new ATOM 0 HB3 ARG A 126 -3.165 21.007 5.426 1.00 0.00 H new ATOM 0 HG2 ARG A 126 -1.317 22.578 3.592 1.00 0.00 H new ATOM 0 HG3 ARG A 126 -2.942 23.053 4.046 1.00 0.00 H new ATOM 0 HD2 ARG A 126 -1.540 22.469 6.471 1.00 0.00 H new ATOM 0 HD3 ARG A 126 -0.468 23.447 5.488 1.00 0.00 H new ATOM 0 HE ARG A 126 -3.008 24.687 5.372 1.00 0.00 H new ATOM 0 HH11 ARG A 126 -0.544 23.874 7.768 1.00 0.00 H new ATOM 0 HH12 ARG A 126 -0.946 25.239 8.814 1.00 0.00 H new ATOM 0 HH21 ARG A 126 -3.517 26.438 6.721 1.00 0.00 H new ATOM 0 HH22 ARG A 126 -2.622 26.685 8.224 1.00 0.00 H new ATOM 663 N LEU A 127 -2.062 18.599 6.654 1.00 0.00 N ATOM 664 CA LEU A 127 -2.285 18.038 7.982 1.00 0.00 C ATOM 665 C LEU A 127 -1.364 16.848 8.233 1.00 0.00 C ATOM 666 O LEU A 127 -0.149 16.943 8.059 1.00 0.00 O ATOM 667 CB LEU A 127 -3.745 17.609 8.137 1.00 0.00 C ATOM 668 CG LEU A 127 -4.518 18.261 9.283 1.00 0.00 C ATOM 669 CD1 LEU A 127 -4.674 19.755 9.042 1.00 0.00 C ATOM 670 CD2 LEU A 127 -5.880 17.602 9.452 1.00 0.00 C ATOM 0 H LEU A 127 -2.477 18.060 5.894 1.00 0.00 H new ATOM 0 HA LEU A 127 -2.059 18.810 8.718 1.00 0.00 H new ATOM 0 HB2 LEU A 127 -4.267 17.824 7.205 1.00 0.00 H new ATOM 0 HB3 LEU A 127 -3.772 16.528 8.275 1.00 0.00 H new ATOM 0 HG LEU A 127 -3.951 18.120 10.203 1.00 0.00 H new ATOM 0 HD11 LEU A 127 -5.227 20.201 9.869 1.00 0.00 H new ATOM 0 HD12 LEU A 127 -3.689 20.217 8.973 1.00 0.00 H new ATOM 0 HD13 LEU A 127 -5.218 19.919 8.112 1.00 0.00 H new ATOM 0 HD21 LEU A 127 -6.416 18.079 10.272 1.00 0.00 H new ATOM 0 HD22 LEU A 127 -6.454 17.711 8.532 1.00 0.00 H new ATOM 0 HD23 LEU A 127 -5.747 16.543 9.673 1.00 0.00 H new TER 682 LEU A 127