USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 1 ASP N :NH3+ 179:sc= 0.0468 (180deg=-0.0142) USER MOD Single : A 6 HIS : no HD1:sc= -0.438 X(o=-0.44,f=-0.18) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -2.56! C(o=-2.6!,f=-7.6!) USER MOD Single : A 14 HIS : no HD1:sc= -0.474 X(o=-0.47,f=-0.22) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.0944 F(o=-4.8!,f=-0.094) USER MOD Single : A 16 LYS NZ :NH3+ -123:sc= -0.977 (180deg=-2.78!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.18 K(o=-1.2,f=-3.9!) USER MOD Single : A 28 LYS NZ :NH3+ -153:sc= -0.128 (180deg=-1.01) USER MOD Single : A 35 MET CE :methyl -124:sc=-0.00239 (180deg=-0.0965) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -17.887 18.877 -0.452 1.00 0.00 N ATOM 2 CA ASP A 1 -17.974 18.604 0.972 1.00 0.00 C ATOM 3 C ASP A 1 -18.720 17.286 1.190 1.00 0.00 C ATOM 4 O ASP A 1 -18.822 16.805 2.317 1.00 0.00 O ATOM 5 CB ASP A 1 -18.744 19.709 1.699 1.00 0.00 C ATOM 6 CG ASP A 1 -18.076 21.085 1.675 1.00 0.00 C ATOM 7 OD1 ASP A 1 -17.045 21.204 0.979 1.00 0.00 O ATOM 8 OD2 ASP A 1 -18.614 21.989 2.352 1.00 0.00 O ATOM 0 H1 ASP A 1 -17.395 19.781 -0.603 1.00 0.00 H new ATOM 0 H2 ASP A 1 -17.359 18.113 -0.920 1.00 0.00 H new ATOM 0 H3 ASP A 1 -18.845 18.933 -0.854 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.960 18.551 1.367 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -19.735 19.795 1.253 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -18.887 19.409 2.737 1.00 0.00 H new ATOM 12 N ALA A 2 -19.223 16.739 0.093 1.00 0.00 N ATOM 13 CA ALA A 2 -19.958 15.487 0.149 1.00 0.00 C ATOM 14 C ALA A 2 -19.228 14.436 -0.689 1.00 0.00 C ATOM 15 O ALA A 2 -19.639 14.136 -1.809 1.00 0.00 O ATOM 16 CB ALA A 2 -21.395 15.715 -0.323 1.00 0.00 C ATOM 0 H ALA A 2 -19.136 17.140 -0.841 1.00 0.00 H new ATOM 0 HA ALA A 2 -20.008 15.117 1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -21.945 14.775 -0.281 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -21.878 16.448 0.323 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -21.387 16.085 -1.348 1.00 0.00 H new ATOM 22 N GLU A 3 -18.158 13.904 -0.115 1.00 0.00 N ATOM 23 CA GLU A 3 -17.369 12.892 -0.795 1.00 0.00 C ATOM 24 C GLU A 3 -17.270 11.630 0.064 1.00 0.00 C ATOM 25 O GLU A 3 -18.027 10.681 -0.131 1.00 0.00 O ATOM 26 CB GLU A 3 -15.978 13.426 -1.147 1.00 0.00 C ATOM 27 CG GLU A 3 -15.584 14.579 -0.222 1.00 0.00 C ATOM 28 CD GLU A 3 -16.290 15.874 -0.626 1.00 0.00 C ATOM 29 OE1 GLU A 3 -17.067 15.815 -1.603 1.00 0.00 O ATOM 30 OE2 GLU A 3 -16.038 16.894 0.050 1.00 0.00 O ATOM 0 H GLU A 3 -17.820 14.156 0.814 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.871 12.635 -1.728 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.245 12.623 -1.066 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.966 13.765 -2.183 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.840 14.327 0.807 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.504 14.724 -0.256 1.00 0.00 H new ATOM 35 N PHE A 4 -16.327 11.659 0.995 1.00 0.00 N ATOM 36 CA PHE A 4 -16.119 10.528 1.885 1.00 0.00 C ATOM 37 C PHE A 4 -17.370 10.252 2.721 1.00 0.00 C ATOM 38 O PHE A 4 -17.649 9.104 3.065 1.00 0.00 O ATOM 39 CB PHE A 4 -14.967 10.902 2.820 1.00 0.00 C ATOM 40 CG PHE A 4 -13.581 10.742 2.192 1.00 0.00 C ATOM 41 CD1 PHE A 4 -13.027 11.771 1.496 1.00 0.00 C ATOM 42 CD2 PHE A 4 -12.902 9.572 2.332 1.00 0.00 C ATOM 43 CE1 PHE A 4 -11.741 11.624 0.915 1.00 0.00 C ATOM 44 CE2 PHE A 4 -11.615 9.425 1.750 1.00 0.00 C ATOM 45 CZ PHE A 4 -11.061 10.454 1.053 1.00 0.00 C ATOM 0 H PHE A 4 -15.699 12.447 1.152 1.00 0.00 H new ATOM 0 HA PHE A 4 -15.898 9.632 1.305 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -15.093 11.936 3.140 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -15.023 10.283 3.715 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.566 12.700 1.386 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.341 8.755 2.885 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -11.302 12.442 0.363 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -11.076 8.496 1.861 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.083 10.342 0.610 1.00 0.00 H new ATOM 54 N ARG A 5 -18.090 11.322 3.024 1.00 0.00 N ATOM 55 CA ARG A 5 -19.304 11.208 3.813 1.00 0.00 C ATOM 56 C ARG A 5 -20.046 9.916 3.463 1.00 0.00 C ATOM 57 O ARG A 5 -20.601 9.258 4.342 1.00 0.00 O ATOM 58 CB ARG A 5 -20.231 12.401 3.572 1.00 0.00 C ATOM 59 CG ARG A 5 -21.260 12.085 2.485 1.00 0.00 C ATOM 60 CD ARG A 5 -22.076 13.329 2.123 1.00 0.00 C ATOM 61 NE ARG A 5 -23.231 13.461 3.039 1.00 0.00 N ATOM 62 CZ ARG A 5 -24.407 12.844 2.859 1.00 0.00 C ATOM 63 NH1 ARG A 5 -24.590 12.048 1.796 1.00 0.00 N ATOM 64 NH2 ARG A 5 -25.399 13.020 3.741 1.00 0.00 N ATOM 0 H ARG A 5 -17.856 12.272 2.737 1.00 0.00 H new ATOM 0 HA ARG A 5 -19.016 11.192 4.864 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -20.743 12.661 4.498 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -19.642 13.270 3.279 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -20.752 11.708 1.597 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -21.928 11.295 2.830 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -21.448 14.217 2.187 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -22.425 13.258 1.093 1.00 0.00 H new ATOM 0 HE ARG A 5 -23.125 14.059 3.859 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -23.834 11.912 1.125 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -25.485 11.578 1.659 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -25.260 13.624 4.551 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -26.294 12.550 3.603 1.00 0.00 H new ATOM 75 N HIS A 6 -20.031 9.593 2.178 1.00 0.00 N ATOM 76 CA HIS A 6 -20.695 8.391 1.703 1.00 0.00 C ATOM 77 C HIS A 6 -19.697 7.231 1.674 1.00 0.00 C ATOM 78 O HIS A 6 -19.812 6.289 2.455 1.00 0.00 O ATOM 79 CB HIS A 6 -21.356 8.637 0.346 1.00 0.00 C ATOM 80 CG HIS A 6 -22.665 7.907 0.159 1.00 0.00 C ATOM 81 ND1 HIS A 6 -23.180 7.596 -1.087 1.00 0.00 N ATOM 82 CD2 HIS A 6 -23.559 7.431 1.074 1.00 0.00 C ATOM 83 CE1 HIS A 6 -24.329 6.961 -0.920 1.00 0.00 C ATOM 84 NE2 HIS A 6 -24.563 6.860 0.420 1.00 0.00 N ATOM 0 H HIS A 6 -19.570 10.142 1.452 1.00 0.00 H new ATOM 0 HA HIS A 6 -21.497 8.118 2.389 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.528 9.707 0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -20.667 8.334 -0.442 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -23.465 7.506 2.147 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -24.969 6.588 -1.706 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -25.376 6.418 0.849 1.00 0.00 H new ATOM 92 N ASP A 7 -18.742 7.337 0.763 1.00 0.00 N ATOM 93 CA ASP A 7 -17.726 6.309 0.621 1.00 0.00 C ATOM 94 C ASP A 7 -16.989 6.504 -0.705 1.00 0.00 C ATOM 95 O ASP A 7 -15.806 6.184 -0.818 1.00 0.00 O ATOM 96 CB ASP A 7 -18.351 4.913 0.613 1.00 0.00 C ATOM 97 CG ASP A 7 -18.313 4.180 1.954 1.00 0.00 C ATOM 98 OD1 ASP A 7 -17.186 3.916 2.426 1.00 0.00 O ATOM 99 OD2 ASP A 7 -19.412 3.899 2.479 1.00 0.00 O ATOM 0 H ASP A 7 -18.650 8.120 0.115 1.00 0.00 H new ATOM 0 HA ASP A 7 -17.043 6.393 1.466 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -19.389 4.998 0.292 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.836 4.305 -0.131 1.00 0.00 H new ATOM 103 N SER A 8 -17.719 7.030 -1.679 1.00 0.00 N ATOM 104 CA SER A 8 -17.149 7.272 -2.994 1.00 0.00 C ATOM 105 C SER A 8 -15.931 8.191 -2.876 1.00 0.00 C ATOM 106 O SER A 8 -14.970 8.052 -3.632 1.00 0.00 O ATOM 107 CB SER A 8 -18.187 7.885 -3.938 1.00 0.00 C ATOM 108 OG SER A 8 -18.312 7.141 -5.147 1.00 0.00 O ATOM 0 H SER A 8 -18.699 7.295 -1.584 1.00 0.00 H new ATOM 0 HA SER A 8 -16.835 6.316 -3.413 1.00 0.00 H new ATOM 0 HB2 SER A 8 -19.154 7.927 -3.436 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.904 8.911 -4.171 1.00 0.00 H new ATOM 0 HG SER A 8 -18.984 7.562 -5.722 1.00 0.00 H new ATOM 113 N GLY A 9 -16.012 9.107 -1.924 1.00 0.00 N ATOM 114 CA GLY A 9 -14.927 10.048 -1.696 1.00 0.00 C ATOM 115 C GLY A 9 -13.596 9.316 -1.506 1.00 0.00 C ATOM 116 O GLY A 9 -12.532 9.921 -1.609 1.00 0.00 O ATOM 0 H GLY A 9 -16.812 9.219 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.852 10.733 -2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.143 10.651 -0.814 1.00 0.00 H new ATOM 120 N TYR A 10 -13.704 8.023 -1.231 1.00 0.00 N ATOM 121 CA TYR A 10 -12.523 7.203 -1.026 1.00 0.00 C ATOM 122 C TYR A 10 -12.224 6.352 -2.260 1.00 0.00 C ATOM 123 O TYR A 10 -11.167 6.492 -2.874 1.00 0.00 O ATOM 124 CB TYR A 10 -12.852 6.278 0.149 1.00 0.00 C ATOM 125 CG TYR A 10 -12.565 4.800 -0.125 1.00 0.00 C ATOM 126 CD1 TYR A 10 -11.292 4.299 0.053 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.581 3.968 -0.549 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.022 2.908 -0.205 1.00 0.00 C ATOM 129 CE2 TYR A 10 -13.312 2.577 -0.807 1.00 0.00 C ATOM 130 CZ TYR A 10 -12.045 2.116 -0.621 1.00 0.00 C ATOM 131 OH TYR A 10 -11.791 0.802 -0.865 1.00 0.00 O ATOM 0 H TYR A 10 -14.590 7.525 -1.146 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.650 7.828 -0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.277 6.594 1.019 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.906 6.392 0.404 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.497 4.950 0.386 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.578 4.360 -0.687 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.030 2.504 -0.071 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.097 1.915 -1.140 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.615 0.358 -1.154 1.00 0.00 H new ATOM 140 N GLU A 11 -13.174 5.489 -2.590 1.00 0.00 N ATOM 141 CA GLU A 11 -13.025 4.616 -3.742 1.00 0.00 C ATOM 142 C GLU A 11 -12.435 5.390 -4.922 1.00 0.00 C ATOM 143 O GLU A 11 -11.251 5.253 -5.230 1.00 0.00 O ATOM 144 CB GLU A 11 -14.361 3.974 -4.119 1.00 0.00 C ATOM 145 CG GLU A 11 -14.177 2.930 -5.222 1.00 0.00 C ATOM 146 CD GLU A 11 -15.457 2.116 -5.427 1.00 0.00 C ATOM 147 OE1 GLU A 11 -16.394 2.677 -6.037 1.00 0.00 O ATOM 148 OE2 GLU A 11 -15.469 0.953 -4.971 1.00 0.00 O ATOM 0 H GLU A 11 -14.050 5.376 -2.080 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.336 3.814 -3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -14.804 3.505 -3.240 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.056 4.744 -4.454 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.904 3.425 -6.154 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.355 2.263 -4.962 1.00 0.00 H new ATOM 153 N VAL A 12 -13.287 6.186 -5.551 1.00 0.00 N ATOM 154 CA VAL A 12 -12.863 6.983 -6.691 1.00 0.00 C ATOM 155 C VAL A 12 -11.528 7.654 -6.372 1.00 0.00 C ATOM 156 O VAL A 12 -10.720 7.898 -7.267 1.00 0.00 O ATOM 157 CB VAL A 12 -13.960 7.980 -7.068 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.749 9.321 -6.359 1.00 0.00 C ATOM 159 CG2 VAL A 12 -14.035 8.168 -8.584 1.00 0.00 C ATOM 0 H VAL A 12 -14.268 6.297 -5.294 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.705 6.349 -7.563 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.913 7.570 -6.735 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.542 10.012 -6.644 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.770 9.169 -5.280 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.784 9.737 -6.648 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.823 8.882 -8.824 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.080 8.545 -8.952 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -14.255 7.212 -9.059 1.00 0.00 H new ATOM 169 N HIS A 13 -11.335 7.937 -5.091 1.00 0.00 N ATOM 170 CA HIS A 13 -10.110 8.577 -4.641 1.00 0.00 C ATOM 171 C HIS A 13 -8.955 7.577 -4.711 1.00 0.00 C ATOM 172 O HIS A 13 -7.913 7.867 -5.298 1.00 0.00 O ATOM 173 CB HIS A 13 -10.292 9.177 -3.246 1.00 0.00 C ATOM 174 CG HIS A 13 -10.488 10.674 -3.241 1.00 0.00 C ATOM 175 ND1 HIS A 13 -10.610 11.412 -2.077 1.00 0.00 N ATOM 176 CD2 HIS A 13 -10.582 11.563 -4.272 1.00 0.00 C ATOM 177 CE1 HIS A 13 -10.770 12.685 -2.403 1.00 0.00 C ATOM 178 NE2 HIS A 13 -10.754 12.778 -3.764 1.00 0.00 N ATOM 0 H HIS A 13 -12.007 7.735 -4.351 1.00 0.00 H new ATOM 0 HA HIS A 13 -9.865 9.409 -5.301 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.152 8.707 -2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -9.419 8.933 -2.640 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -10.581 11.038 -1.128 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.526 11.320 -5.323 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.892 13.506 -1.712 1.00 0.00 H new ATOM 186 N HIS A 14 -9.176 6.421 -4.102 1.00 0.00 N ATOM 187 CA HIS A 14 -8.165 5.377 -4.088 1.00 0.00 C ATOM 188 C HIS A 14 -7.586 5.204 -5.494 1.00 0.00 C ATOM 189 O HIS A 14 -6.406 4.896 -5.650 1.00 0.00 O ATOM 190 CB HIS A 14 -8.734 4.078 -3.516 1.00 0.00 C ATOM 191 CG HIS A 14 -7.791 3.349 -2.589 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.829 1.978 -2.407 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.785 3.816 -1.794 1.00 0.00 C ATOM 194 CE1 HIS A 14 -6.884 1.646 -1.539 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.239 2.786 -1.160 1.00 0.00 N ATOM 0 H HIS A 14 -10.040 6.184 -3.615 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.346 5.667 -3.430 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.655 4.303 -2.977 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.000 3.416 -4.340 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.484 4.849 -1.697 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.663 0.647 -1.192 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.465 2.838 -0.498 1.00 0.00 H new ATOM 203 N GLN A 15 -8.445 5.409 -6.482 1.00 0.00 N ATOM 204 CA GLN A 15 -8.034 5.279 -7.869 1.00 0.00 C ATOM 205 C GLN A 15 -7.512 6.617 -8.396 1.00 0.00 C ATOM 206 O GLN A 15 -7.033 6.699 -9.526 1.00 0.00 O ATOM 207 CB GLN A 15 -9.185 4.761 -8.735 1.00 0.00 C ATOM 208 CG GLN A 15 -8.788 3.472 -9.461 1.00 0.00 C ATOM 209 CD GLN A 15 -8.951 2.257 -8.547 1.00 0.00 C ATOM 210 OE1 GLN A 15 -9.077 2.562 -7.259 1.00 0.00 O flip ATOM 211 NE2 GLN A 15 -8.962 1.118 -8.983 1.00 0.00 N flip ATOM 0 H GLN A 15 -9.424 5.664 -6.349 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.226 4.550 -7.921 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -10.060 4.577 -8.111 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.467 5.521 -9.464 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.404 3.347 -10.351 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.753 3.543 -9.797 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.860 0.954 -9.985 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.073 0.329 -8.346 1.00 0.00 H new ATOM 218 N LYS A 16 -7.620 7.631 -7.551 1.00 0.00 N ATOM 219 CA LYS A 16 -7.164 8.962 -7.917 1.00 0.00 C ATOM 220 C LYS A 16 -5.795 9.219 -7.283 1.00 0.00 C ATOM 221 O LYS A 16 -4.879 9.701 -7.949 1.00 0.00 O ATOM 222 CB LYS A 16 -8.216 10.009 -7.550 1.00 0.00 C ATOM 223 CG LYS A 16 -8.635 10.819 -8.780 1.00 0.00 C ATOM 224 CD LYS A 16 -9.232 9.911 -9.857 1.00 0.00 C ATOM 225 CE LYS A 16 -10.603 9.383 -9.431 1.00 0.00 C ATOM 226 NZ LYS A 16 -11.650 9.839 -10.373 1.00 0.00 N ATOM 0 H LYS A 16 -8.016 7.558 -6.614 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.036 9.037 -8.997 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.088 9.518 -7.119 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.818 10.678 -6.787 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.365 11.575 -8.491 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.771 11.348 -9.183 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.326 10.463 -10.792 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.559 9.075 -10.047 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.585 8.294 -9.397 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.836 9.729 -8.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.383 10.361 -9.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.225 10.461 -11.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.079 9.015 -10.841 1.00 0.00 H new ATOM 236 N LEU A 17 -5.698 8.886 -6.005 1.00 0.00 N ATOM 237 CA LEU A 17 -4.456 9.074 -5.274 1.00 0.00 C ATOM 238 C LEU A 17 -3.510 7.910 -5.576 1.00 0.00 C ATOM 239 O LEU A 17 -2.335 7.949 -5.213 1.00 0.00 O ATOM 240 CB LEU A 17 -4.735 9.268 -3.783 1.00 0.00 C ATOM 241 CG LEU A 17 -4.512 10.679 -3.236 1.00 0.00 C ATOM 242 CD1 LEU A 17 -5.745 11.176 -2.479 1.00 0.00 C ATOM 243 CD2 LEU A 17 -3.248 10.741 -2.376 1.00 0.00 C ATOM 0 H LEU A 17 -6.459 8.487 -5.456 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.956 9.985 -5.602 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.769 8.983 -3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.103 8.579 -3.223 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.360 11.352 -4.080 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.559 12.181 -2.101 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.602 11.194 -3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.953 10.507 -1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.113 11.755 -2.000 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.345 10.053 -1.537 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.384 10.460 -2.978 1.00 0.00 H new ATOM 254 N VAL A 18 -4.057 6.900 -6.239 1.00 0.00 N ATOM 255 CA VAL A 18 -3.276 5.728 -6.593 1.00 0.00 C ATOM 256 C VAL A 18 -1.923 6.172 -7.156 1.00 0.00 C ATOM 257 O VAL A 18 -0.880 5.870 -6.581 1.00 0.00 O ATOM 258 CB VAL A 18 -4.067 4.847 -7.561 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.546 3.567 -6.873 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.242 5.616 -8.168 1.00 0.00 C ATOM 0 H VAL A 18 -5.031 6.870 -6.540 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.076 5.120 -5.710 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.399 4.560 -8.373 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.106 2.959 -7.584 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.685 3.004 -6.513 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.189 3.825 -6.031 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.787 4.966 -8.852 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.910 5.947 -7.373 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.867 6.483 -8.712 1.00 0.00 H new ATOM 270 N PHE A 19 -1.988 6.880 -8.273 1.00 0.00 N ATOM 271 CA PHE A 19 -0.783 7.368 -8.920 1.00 0.00 C ATOM 272 C PHE A 19 -0.026 8.338 -8.010 1.00 0.00 C ATOM 273 O PHE A 19 1.016 8.868 -8.391 1.00 0.00 O ATOM 274 CB PHE A 19 -1.221 8.112 -10.183 1.00 0.00 C ATOM 275 CG PHE A 19 -2.739 8.181 -10.369 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.436 7.063 -10.700 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.390 9.363 -10.200 1.00 0.00 C ATOM 278 CE1 PHE A 19 -4.844 7.127 -10.873 1.00 0.00 C ATOM 279 CE2 PHE A 19 -4.800 9.428 -10.372 1.00 0.00 C ATOM 280 CZ PHE A 19 -5.495 8.309 -10.704 1.00 0.00 C ATOM 0 H PHE A 19 -2.857 7.128 -8.747 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.121 6.533 -9.149 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.822 9.126 -10.152 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.780 7.623 -11.052 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.919 6.124 -10.832 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.836 10.252 -9.935 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.397 6.238 -11.138 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.318 10.366 -10.239 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.566 8.358 -10.834 1.00 0.00 H new ATOM 289 N PHE A 20 -0.579 8.540 -6.823 1.00 0.00 N ATOM 290 CA PHE A 20 0.031 9.435 -5.855 1.00 0.00 C ATOM 291 C PHE A 20 0.639 8.651 -4.690 1.00 0.00 C ATOM 292 O PHE A 20 1.765 8.926 -4.273 1.00 0.00 O ATOM 293 CB PHE A 20 -1.082 10.340 -5.320 1.00 0.00 C ATOM 294 CG PHE A 20 -0.603 11.730 -4.897 1.00 0.00 C ATOM 295 CD1 PHE A 20 0.681 11.913 -4.491 1.00 0.00 C ATOM 296 CD2 PHE A 20 -1.464 12.783 -4.928 1.00 0.00 C ATOM 297 CE1 PHE A 20 1.125 13.204 -4.098 1.00 0.00 C ATOM 298 CE2 PHE A 20 -1.019 14.074 -4.536 1.00 0.00 C ATOM 299 CZ PHE A 20 0.265 14.257 -4.129 1.00 0.00 C ATOM 0 H PHE A 20 -1.444 8.099 -6.510 1.00 0.00 H new ATOM 0 HA PHE A 20 0.829 10.007 -6.328 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.848 10.449 -6.087 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.553 9.854 -4.466 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.364 11.077 -4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.485 12.638 -5.250 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.145 13.349 -3.775 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.701 14.911 -4.561 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.602 15.239 -3.830 1.00 0.00 H new ATOM 308 N ALA A 21 -0.132 7.694 -4.196 1.00 0.00 N ATOM 309 CA ALA A 21 0.318 6.869 -3.089 1.00 0.00 C ATOM 310 C ALA A 21 0.956 5.590 -3.635 1.00 0.00 C ATOM 311 O ALA A 21 1.925 5.085 -3.070 1.00 0.00 O ATOM 312 CB ALA A 21 -0.861 6.580 -2.156 1.00 0.00 C ATOM 0 H ALA A 21 -1.065 7.472 -4.542 1.00 0.00 H new ATOM 0 HA ALA A 21 1.076 7.391 -2.506 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.524 5.961 -1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.259 7.519 -1.771 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.641 6.054 -2.707 1.00 0.00 H new ATOM 318 N GLU A 22 0.386 5.103 -4.727 1.00 0.00 N ATOM 319 CA GLU A 22 0.888 3.894 -5.356 1.00 0.00 C ATOM 320 C GLU A 22 2.164 4.194 -6.143 1.00 0.00 C ATOM 321 O GLU A 22 2.770 3.291 -6.720 1.00 0.00 O ATOM 322 CB GLU A 22 -0.176 3.263 -6.258 1.00 0.00 C ATOM 323 CG GLU A 22 -0.536 1.855 -5.781 1.00 0.00 C ATOM 324 CD GLU A 22 0.715 1.088 -5.346 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.467 0.669 -6.252 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.890 0.938 -4.117 1.00 0.00 O ATOM 0 H GLU A 22 -0.418 5.524 -5.192 1.00 0.00 H new ATOM 0 HA GLU A 22 1.128 3.175 -4.573 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.069 3.888 -6.264 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.191 3.220 -7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.237 1.917 -4.949 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.039 1.313 -6.582 1.00 0.00 H new ATOM 331 N ASP A 23 2.538 5.465 -6.141 1.00 0.00 N ATOM 332 CA ASP A 23 3.733 5.896 -6.845 1.00 0.00 C ATOM 333 C ASP A 23 4.813 6.272 -5.829 1.00 0.00 C ATOM 334 O ASP A 23 5.953 5.824 -5.935 1.00 0.00 O ATOM 335 CB ASP A 23 3.449 7.125 -7.710 1.00 0.00 C ATOM 336 CG ASP A 23 3.787 6.966 -9.194 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.377 5.929 -9.760 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.447 7.882 -9.727 1.00 0.00 O ATOM 0 H ASP A 23 2.033 6.211 -5.662 1.00 0.00 H new ATOM 0 HA ASP A 23 4.063 5.075 -7.481 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.393 7.378 -7.619 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.014 7.968 -7.313 1.00 0.00 H new ATOM 342 N VAL A 24 4.415 7.092 -4.866 1.00 0.00 N ATOM 343 CA VAL A 24 5.334 7.533 -3.832 1.00 0.00 C ATOM 344 C VAL A 24 6.002 6.313 -3.194 1.00 0.00 C ATOM 345 O VAL A 24 7.220 6.159 -3.266 1.00 0.00 O ATOM 346 CB VAL A 24 4.598 8.409 -2.816 1.00 0.00 C ATOM 347 CG1 VAL A 24 3.370 7.687 -2.258 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.535 8.849 -1.690 1.00 0.00 C ATOM 0 H VAL A 24 3.468 7.462 -4.781 1.00 0.00 H new ATOM 0 HA VAL A 24 6.124 8.149 -4.262 1.00 0.00 H new ATOM 0 HB VAL A 24 4.254 9.305 -3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.865 8.331 -1.538 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.687 7.448 -3.073 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.682 6.767 -1.765 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.986 9.470 -0.982 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.924 7.970 -1.176 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.363 9.421 -2.108 1.00 0.00 H new ATOM 358 N GLY A 25 5.175 5.475 -2.586 1.00 0.00 N ATOM 359 CA GLY A 25 5.671 4.274 -1.937 1.00 0.00 C ATOM 360 C GLY A 25 6.133 3.243 -2.969 1.00 0.00 C ATOM 361 O GLY A 25 6.817 2.280 -2.627 1.00 0.00 O ATOM 0 H GLY A 25 4.165 5.604 -2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.500 4.529 -1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.888 3.843 -1.313 1.00 0.00 H new ATOM 365 N SER A 26 5.739 3.481 -4.212 1.00 0.00 N ATOM 366 CA SER A 26 6.105 2.585 -5.298 1.00 0.00 C ATOM 367 C SER A 26 6.687 3.387 -6.464 1.00 0.00 C ATOM 368 O SER A 26 6.199 3.295 -7.589 1.00 0.00 O ATOM 369 CB SER A 26 4.900 1.767 -5.765 1.00 0.00 C ATOM 370 OG SER A 26 5.017 0.392 -5.405 1.00 0.00 O ATOM 0 H SER A 26 5.171 4.280 -4.492 1.00 0.00 H new ATOM 0 HA SER A 26 6.861 1.891 -4.930 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.990 2.180 -5.329 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.802 1.852 -6.847 1.00 0.00 H new ATOM 0 HG SER A 26 4.228 -0.097 -5.719 1.00 0.00 H new ATOM 375 N ASN A 27 7.722 4.154 -6.154 1.00 0.00 N ATOM 376 CA ASN A 27 8.377 4.970 -7.163 1.00 0.00 C ATOM 377 C ASN A 27 9.478 4.154 -7.839 1.00 0.00 C ATOM 378 O ASN A 27 9.243 3.515 -8.864 1.00 0.00 O ATOM 379 CB ASN A 27 9.021 6.208 -6.536 1.00 0.00 C ATOM 380 CG ASN A 27 8.138 7.443 -6.727 1.00 0.00 C ATOM 381 OD1 ASN A 27 7.261 7.487 -7.572 1.00 0.00 O ATOM 382 ND2 ASN A 27 8.420 8.442 -5.895 1.00 0.00 N ATOM 0 H ASN A 27 8.123 4.228 -5.219 1.00 0.00 H new ATOM 0 HA ASN A 27 7.623 5.282 -7.885 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.187 6.037 -5.472 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.998 6.382 -6.987 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.888 9.311 -5.942 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.169 8.339 -5.210 1.00 0.00 H new ATOM 388 N LYS A 28 10.657 4.199 -7.237 1.00 0.00 N ATOM 389 CA LYS A 28 11.797 3.470 -7.768 1.00 0.00 C ATOM 390 C LYS A 28 12.576 2.838 -6.612 1.00 0.00 C ATOM 391 O LYS A 28 12.633 1.615 -6.494 1.00 0.00 O ATOM 392 CB LYS A 28 12.647 4.379 -8.658 1.00 0.00 C ATOM 393 CG LYS A 28 11.884 4.775 -9.924 1.00 0.00 C ATOM 394 CD LYS A 28 12.212 3.827 -11.080 1.00 0.00 C ATOM 395 CE LYS A 28 12.313 4.590 -12.402 1.00 0.00 C ATOM 396 NZ LYS A 28 11.228 5.592 -12.507 1.00 0.00 N ATOM 0 H LYS A 28 10.848 4.729 -6.387 1.00 0.00 H new ATOM 0 HA LYS A 28 11.463 2.656 -8.411 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.930 5.274 -8.105 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.570 3.867 -8.930 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.812 4.758 -9.727 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.140 5.797 -10.203 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.153 3.314 -10.879 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.441 3.060 -11.156 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.281 5.086 -12.469 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.253 3.892 -13.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.014 5.768 -13.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.377 5.234 -12.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.530 6.480 -12.057 1.00 0.00 H new ATOM 406 N GLY A 29 13.156 3.701 -5.791 1.00 0.00 N ATOM 407 CA GLY A 29 13.930 3.241 -4.649 1.00 0.00 C ATOM 408 C GLY A 29 13.018 2.932 -3.459 1.00 0.00 C ATOM 409 O GLY A 29 13.050 1.826 -2.920 1.00 0.00 O ATOM 0 H GLY A 29 13.106 4.715 -5.893 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.493 2.348 -4.922 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.657 4.003 -4.367 1.00 0.00 H new ATOM 413 N ALA A 30 12.230 3.926 -3.084 1.00 0.00 N ATOM 414 CA ALA A 30 11.312 3.773 -1.968 1.00 0.00 C ATOM 415 C ALA A 30 10.372 2.599 -2.243 1.00 0.00 C ATOM 416 O ALA A 30 9.641 2.163 -1.356 1.00 0.00 O ATOM 417 CB ALA A 30 10.556 5.086 -1.746 1.00 0.00 C ATOM 0 H ALA A 30 12.207 4.842 -3.533 1.00 0.00 H new ATOM 0 HA ALA A 30 11.857 3.550 -1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 30 9.867 4.972 -0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.267 5.882 -1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.995 5.340 -2.646 1.00 0.00 H new ATOM 423 N ILE A 31 10.421 2.118 -3.477 1.00 0.00 N ATOM 424 CA ILE A 31 9.584 1.002 -3.880 1.00 0.00 C ATOM 425 C ILE A 31 9.552 -0.037 -2.758 1.00 0.00 C ATOM 426 O ILE A 31 8.494 -0.581 -2.440 1.00 0.00 O ATOM 427 CB ILE A 31 10.050 0.441 -5.224 1.00 0.00 C ATOM 428 CG1 ILE A 31 9.477 1.254 -6.387 1.00 0.00 C ATOM 429 CG2 ILE A 31 9.712 -1.046 -5.345 1.00 0.00 C ATOM 430 CD1 ILE A 31 9.919 0.674 -7.732 1.00 0.00 C ATOM 0 H ILE A 31 11.028 2.482 -4.211 1.00 0.00 H new ATOM 0 HA ILE A 31 8.558 1.333 -4.038 1.00 0.00 H new ATOM 0 HB ILE A 31 11.135 0.530 -5.272 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.389 1.260 -6.330 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.806 2.290 -6.308 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.054 -1.420 -6.310 1.00 0.00 H new ATOM 0 HG22 ILE A 31 10.207 -1.598 -4.546 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.633 -1.182 -5.265 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.498 1.270 -8.541 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.007 0.692 -7.796 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.567 -0.354 -7.818 1.00 0.00 H new ATOM 441 N ILE A 32 10.722 -0.282 -2.188 1.00 0.00 N ATOM 442 CA ILE A 32 10.842 -1.247 -1.107 1.00 0.00 C ATOM 443 C ILE A 32 10.203 -0.670 0.158 1.00 0.00 C ATOM 444 O ILE A 32 9.060 -0.988 0.482 1.00 0.00 O ATOM 445 CB ILE A 32 12.300 -1.667 -0.923 1.00 0.00 C ATOM 446 CG1 ILE A 32 12.843 -2.335 -2.188 1.00 0.00 C ATOM 447 CG2 ILE A 32 12.463 -2.558 0.310 1.00 0.00 C ATOM 448 CD1 ILE A 32 13.750 -1.380 -2.966 1.00 0.00 C ATOM 0 H ILE A 32 11.596 0.171 -2.454 1.00 0.00 H new ATOM 0 HA ILE A 32 10.300 -2.161 -1.350 1.00 0.00 H new ATOM 0 HB ILE A 32 12.894 -0.769 -0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 32 13.400 -3.233 -1.919 1.00 0.00 H new ATOM 0 HG13 ILE A 32 12.014 -2.651 -2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 32 13.510 -2.842 0.418 1.00 0.00 H new ATOM 0 HG22 ILE A 32 12.142 -2.013 1.198 1.00 0.00 H new ATOM 0 HG23 ILE A 32 11.854 -3.454 0.194 1.00 0.00 H new ATOM 0 HD11 ILE A 32 14.122 -1.880 -3.860 1.00 0.00 H new ATOM 0 HD12 ILE A 32 13.184 -0.494 -3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 32 14.591 -1.085 -2.339 1.00 0.00 H new ATOM 459 N GLY A 33 10.969 0.170 0.839 1.00 0.00 N ATOM 460 CA GLY A 33 10.491 0.793 2.062 1.00 0.00 C ATOM 461 C GLY A 33 9.711 -0.205 2.918 1.00 0.00 C ATOM 462 O GLY A 33 10.298 -0.952 3.699 1.00 0.00 O ATOM 0 H GLY A 33 11.916 0.434 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 33 11.336 1.182 2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.854 1.643 1.816 1.00 0.00 H new ATOM 466 N LEU A 34 8.397 -0.186 2.743 1.00 0.00 N ATOM 467 CA LEU A 34 7.530 -1.081 3.491 1.00 0.00 C ATOM 468 C LEU A 34 8.010 -2.521 3.307 1.00 0.00 C ATOM 469 O LEU A 34 7.729 -3.385 4.138 1.00 0.00 O ATOM 470 CB LEU A 34 6.068 -0.865 3.093 1.00 0.00 C ATOM 471 CG LEU A 34 5.188 -0.163 4.129 1.00 0.00 C ATOM 472 CD1 LEU A 34 4.902 -1.082 5.318 1.00 0.00 C ATOM 473 CD2 LEU A 34 5.809 1.165 4.567 1.00 0.00 C ATOM 0 H LEU A 34 7.912 0.435 2.095 1.00 0.00 H new ATOM 0 HA LEU A 34 7.583 -0.861 4.557 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.045 -0.283 2.172 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.626 -1.836 2.868 1.00 0.00 H new ATOM 0 HG LEU A 34 4.230 0.068 3.663 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.275 -0.559 6.040 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.386 -1.977 4.970 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.841 -1.366 5.793 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.163 1.643 5.304 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.788 0.981 5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.918 1.819 3.702 1.00 0.00 H new ATOM 484 N MET A 35 8.728 -2.737 2.215 1.00 0.00 N ATOM 485 CA MET A 35 9.250 -4.061 1.912 1.00 0.00 C ATOM 486 C MET A 35 10.625 -4.266 2.552 1.00 0.00 C ATOM 487 O MET A 35 11.133 -5.385 2.593 1.00 0.00 O ATOM 488 CB MET A 35 9.363 -4.230 0.395 1.00 0.00 C ATOM 489 CG MET A 35 8.457 -5.361 -0.097 1.00 0.00 C ATOM 490 SD MET A 35 7.615 -4.861 -1.590 1.00 0.00 S ATOM 491 CE MET A 35 6.400 -3.750 -0.902 1.00 0.00 C ATOM 0 H MET A 35 8.961 -2.019 1.529 1.00 0.00 H new ATOM 0 HA MET A 35 8.565 -4.804 2.319 1.00 0.00 H new ATOM 0 HB2 MET A 35 9.090 -3.298 -0.100 1.00 0.00 H new ATOM 0 HB3 MET A 35 10.397 -4.443 0.125 1.00 0.00 H new ATOM 0 HG2 MET A 35 9.049 -6.257 -0.286 1.00 0.00 H new ATOM 0 HG3 MET A 35 7.729 -5.616 0.673 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.402 -4.073 -1.199 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.475 -3.757 0.185 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.580 -2.740 -1.271 1.00 0.00 H new ATOM 499 N VAL A 36 11.188 -3.168 3.035 1.00 0.00 N ATOM 500 CA VAL A 36 12.494 -3.214 3.670 1.00 0.00 C ATOM 501 C VAL A 36 12.517 -4.351 4.694 1.00 0.00 C ATOM 502 O VAL A 36 13.587 -4.834 5.064 1.00 0.00 O ATOM 503 CB VAL A 36 12.825 -1.851 4.282 1.00 0.00 C ATOM 504 CG1 VAL A 36 14.135 -1.910 5.072 1.00 0.00 C ATOM 505 CG2 VAL A 36 12.884 -0.766 3.205 1.00 0.00 C ATOM 0 H VAL A 36 10.763 -2.241 2.999 1.00 0.00 H new ATOM 0 HA VAL A 36 13.271 -3.423 2.934 1.00 0.00 H new ATOM 0 HB VAL A 36 12.025 -1.591 4.976 1.00 0.00 H new ATOM 0 HG11 VAL A 36 14.348 -0.929 5.497 1.00 0.00 H new ATOM 0 HG12 VAL A 36 14.043 -2.641 5.875 1.00 0.00 H new ATOM 0 HG13 VAL A 36 14.948 -2.202 4.407 1.00 0.00 H new ATOM 0 HG21 VAL A 36 13.121 0.193 3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 36 13.655 -1.018 2.476 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.919 -0.698 2.703 1.00 0.00 H new ATOM 515 N GLY A 37 11.327 -4.744 5.122 1.00 0.00 N ATOM 516 CA GLY A 37 11.199 -5.816 6.096 1.00 0.00 C ATOM 517 C GLY A 37 9.728 -6.146 6.355 1.00 0.00 C ATOM 518 O GLY A 37 9.360 -6.527 7.466 1.00 0.00 O ATOM 0 H GLY A 37 10.443 -4.340 4.813 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.717 -6.704 5.735 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.680 -5.524 7.029 1.00 0.00 H new ATOM 522 N GLY A 38 8.925 -5.989 5.313 1.00 0.00 N ATOM 523 CA GLY A 38 7.502 -6.265 5.414 1.00 0.00 C ATOM 524 C GLY A 38 7.105 -7.430 4.506 1.00 0.00 C ATOM 525 O GLY A 38 7.485 -8.573 4.753 1.00 0.00 O ATOM 0 H GLY A 38 9.233 -5.674 4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.246 -6.500 6.447 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.935 -5.376 5.140 1.00 0.00 H new ATOM 529 N VAL A 39 6.344 -7.100 3.473 1.00 0.00 N ATOM 530 CA VAL A 39 5.891 -8.104 2.525 1.00 0.00 C ATOM 531 C VAL A 39 7.101 -8.709 1.810 1.00 0.00 C ATOM 532 O VAL A 39 6.986 -9.740 1.151 1.00 0.00 O ATOM 533 CB VAL A 39 4.871 -7.494 1.562 1.00 0.00 C ATOM 534 CG1 VAL A 39 4.362 -8.539 0.568 1.00 0.00 C ATOM 535 CG2 VAL A 39 3.712 -6.851 2.326 1.00 0.00 C ATOM 0 H VAL A 39 6.029 -6.151 3.271 1.00 0.00 H new ATOM 0 HA VAL A 39 5.382 -8.916 3.045 1.00 0.00 H new ATOM 0 HB VAL A 39 5.373 -6.710 0.995 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.638 -8.079 -0.105 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.199 -8.929 -0.011 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.885 -9.355 1.111 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.001 -6.425 1.618 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.212 -7.607 2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 39 4.096 -6.063 2.973 1.00 0.00 H new ATOM 545 N VAL A 40 8.235 -8.041 1.966 1.00 0.00 N ATOM 546 CA VAL A 40 9.465 -8.498 1.344 1.00 0.00 C ATOM 547 C VAL A 40 9.243 -8.654 -0.162 1.00 0.00 C ATOM 548 O VAL A 40 8.106 -8.622 -0.632 1.00 0.00 O ATOM 549 CB VAL A 40 9.942 -9.789 2.014 1.00 0.00 C ATOM 550 CG1 VAL A 40 9.769 -10.987 1.079 1.00 0.00 C ATOM 551 CG2 VAL A 40 11.392 -9.661 2.481 1.00 0.00 C ATOM 0 H VAL A 40 8.327 -7.186 2.515 1.00 0.00 H new ATOM 0 HA VAL A 40 10.258 -7.763 1.482 1.00 0.00 H new ATOM 0 HB VAL A 40 9.322 -9.959 2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 40 10.115 -11.892 1.579 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.716 -11.096 0.819 1.00 0.00 H new ATOM 0 HG13 VAL A 40 10.352 -10.828 0.172 1.00 0.00 H new ATOM 0 HG21 VAL A 40 11.706 -10.592 2.953 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.033 -9.455 1.624 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.472 -8.845 3.199 1.00 0.00 H new ATOM 561 N ILE A 41 10.345 -8.818 -0.876 1.00 0.00 N ATOM 562 CA ILE A 41 10.286 -8.977 -2.319 1.00 0.00 C ATOM 563 C ILE A 41 9.505 -10.249 -2.655 1.00 0.00 C ATOM 564 O ILE A 41 9.424 -11.166 -1.839 1.00 0.00 O ATOM 565 CB ILE A 41 11.692 -8.943 -2.922 1.00 0.00 C ATOM 566 CG1 ILE A 41 12.583 -7.946 -2.177 1.00 0.00 C ATOM 567 CG2 ILE A 41 11.639 -8.654 -4.423 1.00 0.00 C ATOM 568 CD1 ILE A 41 13.601 -8.673 -1.294 1.00 0.00 C ATOM 0 H ILE A 41 11.286 -8.844 -0.482 1.00 0.00 H new ATOM 0 HA ILE A 41 9.751 -8.142 -2.772 1.00 0.00 H new ATOM 0 HB ILE A 41 12.140 -9.929 -2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 41 13.105 -7.313 -2.894 1.00 0.00 H new ATOM 0 HG13 ILE A 41 11.966 -7.290 -1.563 1.00 0.00 H new ATOM 0 HG21 ILE A 41 12.652 -8.635 -4.826 1.00 0.00 H new ATOM 0 HG22 ILE A 41 11.064 -9.433 -4.923 1.00 0.00 H new ATOM 0 HG23 ILE A 41 11.164 -7.687 -4.591 1.00 0.00 H new ATOM 0 HD11 ILE A 41 14.221 -7.942 -0.776 1.00 0.00 H new ATOM 0 HD12 ILE A 41 13.075 -9.286 -0.562 1.00 0.00 H new ATOM 0 HD13 ILE A 41 14.232 -9.309 -1.914 1.00 0.00 H new ATOM 579 N ALA A 42 8.949 -10.263 -3.859 1.00 0.00 N ATOM 580 CA ALA A 42 8.177 -11.407 -4.311 1.00 0.00 C ATOM 581 C ALA A 42 7.786 -11.204 -5.777 1.00 0.00 C ATOM 582 O ALA A 42 6.652 -11.481 -6.164 1.00 0.00 O ATOM 583 CB ALA A 42 6.959 -11.594 -3.404 1.00 0.00 C ATOM 0 H ALA A 42 9.018 -9.501 -4.533 1.00 0.00 H new ATOM 0 HA ALA A 42 8.771 -12.319 -4.250 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.380 -12.453 -3.744 1.00 0.00 H new ATOM 0 HB2 ALA A 42 7.291 -11.763 -2.380 1.00 0.00 H new ATOM 0 HB3 ALA A 42 6.337 -10.700 -3.441 1.00 0.00 H new TER 589 ALA A 42