USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 317 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+ -129:sc= 0.138 (180deg=0) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.0191 F(o=-0.52,f=-0.019) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0924 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 14 HIS : no HD1:sc= -0.198 X(o=-0.2,f=-0.037) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= 0.26 (180deg=0.0929) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 1.12 K(o=1.1,f=-0.056) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.844 -0.913 24.946 1.00 0.00 N ATOM 2 CA ASP A 1 -11.192 -0.687 24.386 1.00 0.00 C ATOM 3 C ASP A 1 -11.336 0.752 23.873 1.00 0.00 C ATOM 4 O ASP A 1 -10.434 1.555 24.071 1.00 0.00 O ATOM 5 CB ASP A 1 -12.284 -1.034 25.409 1.00 0.00 C ATOM 6 CG ASP A 1 -12.397 0.021 26.505 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.594 -0.005 27.431 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.435 0.898 26.406 1.00 0.00 O ATOM 0 H1 ASP A 1 -9.431 -1.769 24.523 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.238 -0.095 24.733 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.912 -1.034 25.977 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.321 -1.356 23.535 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.242 -1.130 24.898 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.065 -2.002 25.859 1.00 0.00 H new ATOM 16 N ALA A 2 -12.477 1.059 23.239 1.00 0.00 N ATOM 17 CA ALA A 2 -12.835 2.382 22.719 1.00 0.00 C ATOM 18 C ALA A 2 -12.011 2.750 21.478 1.00 0.00 C ATOM 19 O ALA A 2 -10.831 3.069 21.566 1.00 0.00 O ATOM 20 CB ALA A 2 -12.767 3.460 23.810 1.00 0.00 C ATOM 0 H ALA A 2 -13.203 0.363 23.069 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.875 2.332 22.396 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.039 4.426 23.385 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.460 3.209 24.613 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.754 3.511 24.208 1.00 0.00 H new ATOM 26 N GLU A 3 -12.625 2.644 20.292 1.00 0.00 N ATOM 27 CA GLU A 3 -12.017 2.902 18.985 1.00 0.00 C ATOM 28 C GLU A 3 -10.918 1.903 18.602 1.00 0.00 C ATOM 29 O GLU A 3 -10.341 2.007 17.523 1.00 0.00 O ATOM 30 CB GLU A 3 -11.573 4.368 18.817 1.00 0.00 C ATOM 31 CG GLU A 3 -12.743 5.364 18.900 1.00 0.00 C ATOM 32 CD GLU A 3 -13.099 5.748 20.330 1.00 0.00 C ATOM 33 OE1 GLU A 3 -14.022 5.165 20.892 1.00 0.00 O ATOM 34 OE2 GLU A 3 -12.414 6.801 20.854 1.00 0.00 O ATOM 0 H GLU A 3 -13.603 2.363 20.217 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.815 2.734 18.262 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.841 4.611 19.587 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -11.073 4.483 17.855 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.487 6.264 18.341 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.618 4.928 18.418 1.00 0.00 H new ATOM 42 N PHE A 4 -10.694 0.893 19.440 1.00 0.00 N ATOM 43 CA PHE A 4 -9.752 -0.189 19.195 1.00 0.00 C ATOM 44 C PHE A 4 -10.190 -1.039 18.002 1.00 0.00 C ATOM 45 O PHE A 4 -9.377 -1.472 17.191 1.00 0.00 O ATOM 46 CB PHE A 4 -9.569 -1.023 20.474 1.00 0.00 C ATOM 47 CG PHE A 4 -10.648 -2.057 20.770 1.00 0.00 C ATOM 48 CD1 PHE A 4 -11.982 -1.674 21.023 1.00 0.00 C ATOM 49 CD2 PHE A 4 -10.312 -3.425 20.770 1.00 0.00 C ATOM 50 CE1 PHE A 4 -12.962 -2.649 21.284 1.00 0.00 C ATOM 51 CE2 PHE A 4 -11.289 -4.397 21.046 1.00 0.00 C ATOM 52 CZ PHE A 4 -12.613 -4.009 21.307 1.00 0.00 C ATOM 0 H PHE A 4 -11.179 0.805 20.333 1.00 0.00 H new ATOM 0 HA PHE A 4 -8.782 0.233 18.933 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -8.610 -1.538 20.411 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -9.509 -0.340 21.321 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -12.252 -0.628 21.016 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -9.298 -3.729 20.557 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.984 -2.351 21.467 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -11.021 -5.443 21.057 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.362 -4.756 21.525 1.00 0.00 H new ATOM 62 N ARG A 5 -11.499 -1.268 17.922 1.00 0.00 N ATOM 63 CA ARG A 5 -12.154 -2.085 16.910 1.00 0.00 C ATOM 64 C ARG A 5 -12.328 -1.314 15.603 1.00 0.00 C ATOM 65 O ARG A 5 -12.323 -1.915 14.532 1.00 0.00 O ATOM 66 CB ARG A 5 -13.516 -2.564 17.444 1.00 0.00 C ATOM 67 CG ARG A 5 -13.461 -4.008 17.957 1.00 0.00 C ATOM 68 CD ARG A 5 -13.696 -5.001 16.812 1.00 0.00 C ATOM 69 NE ARG A 5 -13.685 -6.385 17.304 1.00 0.00 N ATOM 70 CZ ARG A 5 -14.205 -7.437 16.651 1.00 0.00 C ATOM 71 NH1 ARG A 5 -14.755 -7.284 15.441 1.00 0.00 N ATOM 72 NH2 ARG A 5 -14.172 -8.646 17.219 1.00 0.00 N ATOM 0 H ARG A 5 -12.158 -0.871 18.591 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.525 -2.949 16.697 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.840 -1.906 18.250 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.261 -2.490 16.652 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.491 -4.199 18.417 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.215 -4.153 18.731 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.652 -4.789 16.333 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.924 -4.875 16.053 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.250 -6.560 18.210 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.782 -6.362 15.006 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.147 -8.090 14.953 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.754 -8.765 18.142 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.565 -9.450 16.730 1.00 0.00 H new ATOM 86 N HIS A 6 -12.546 0.002 15.698 1.00 0.00 N ATOM 87 CA HIS A 6 -12.737 0.860 14.540 1.00 0.00 C ATOM 88 C HIS A 6 -11.395 1.493 14.165 1.00 0.00 C ATOM 89 O HIS A 6 -10.414 0.777 13.993 1.00 0.00 O ATOM 90 CB HIS A 6 -13.894 1.837 14.798 1.00 0.00 C ATOM 91 CG HIS A 6 -14.481 2.380 13.518 1.00 0.00 C ATOM 92 ND1 HIS A 6 -14.305 3.637 13.010 1.00 0.00 N flip ATOM 93 CD2 HIS A 6 -15.250 1.661 12.623 1.00 0.00 C flip ATOM 94 CE1 HIS A 6 -14.976 3.674 11.804 1.00 0.00 C flip ATOM 95 NE2 HIS A 6 -15.541 2.471 11.590 1.00 0.00 N flip ATOM 0 H HIS A 6 -12.594 0.497 16.588 1.00 0.00 H new ATOM 0 HA HIS A 6 -13.049 0.298 13.660 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -14.674 1.331 15.367 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -13.538 2.665 15.412 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -15.561 0.633 12.733 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -15.037 4.526 11.143 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -16.100 2.215 10.776 1.00 0.00 H new ATOM 104 N ASP A 7 -11.339 2.821 14.018 1.00 0.00 N ATOM 105 CA ASP A 7 -10.131 3.550 13.633 1.00 0.00 C ATOM 106 C ASP A 7 -9.595 3.052 12.282 1.00 0.00 C ATOM 107 O ASP A 7 -8.420 3.221 11.971 1.00 0.00 O ATOM 108 CB ASP A 7 -9.101 3.434 14.774 1.00 0.00 C ATOM 109 CG ASP A 7 -7.904 4.353 14.594 1.00 0.00 C ATOM 110 OD1 ASP A 7 -8.105 5.561 14.539 1.00 0.00 O ATOM 111 OD2 ASP A 7 -6.679 3.795 14.814 1.00 0.00 O ATOM 0 H ASP A 7 -12.146 3.427 14.166 1.00 0.00 H new ATOM 0 HA ASP A 7 -10.356 4.607 13.487 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.589 3.665 15.721 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -8.753 2.403 14.838 1.00 0.00 H new ATOM 117 N SER A 8 -10.461 2.459 11.458 1.00 0.00 N ATOM 118 CA SER A 8 -10.097 1.778 10.231 1.00 0.00 C ATOM 119 C SER A 8 -9.700 2.796 9.167 1.00 0.00 C ATOM 120 O SER A 8 -8.583 2.755 8.667 1.00 0.00 O ATOM 121 CB SER A 8 -11.299 0.929 9.808 1.00 0.00 C ATOM 122 OG SER A 8 -12.490 1.665 10.049 1.00 0.00 O ATOM 0 H SER A 8 -11.465 2.444 11.639 1.00 0.00 H new ATOM 0 HA SER A 8 -9.233 1.129 10.373 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.224 0.669 8.752 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.315 -0.007 10.367 1.00 0.00 H new ATOM 0 HG SER A 8 -13.265 1.130 9.780 1.00 0.00 H new ATOM 128 N GLY A 9 -10.582 3.751 8.863 1.00 0.00 N ATOM 129 CA GLY A 9 -10.289 4.837 7.923 1.00 0.00 C ATOM 130 C GLY A 9 -9.152 5.757 8.392 1.00 0.00 C ATOM 131 O GLY A 9 -8.754 6.645 7.644 1.00 0.00 O ATOM 0 H GLY A 9 -11.520 3.794 9.261 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.025 4.409 6.956 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.190 5.432 7.774 1.00 0.00 H new ATOM 135 N TYR A 10 -8.621 5.557 9.605 1.00 0.00 N ATOM 136 CA TYR A 10 -7.403 6.197 10.073 1.00 0.00 C ATOM 137 C TYR A 10 -6.211 5.274 9.789 1.00 0.00 C ATOM 138 O TYR A 10 -5.283 5.647 9.074 1.00 0.00 O ATOM 139 CB TYR A 10 -7.555 6.501 11.565 1.00 0.00 C ATOM 140 CG TYR A 10 -6.329 7.102 12.221 1.00 0.00 C ATOM 141 CD1 TYR A 10 -5.345 6.261 12.774 1.00 0.00 C ATOM 142 CD2 TYR A 10 -6.186 8.498 12.312 1.00 0.00 C ATOM 143 CE1 TYR A 10 -4.234 6.810 13.433 1.00 0.00 C ATOM 144 CE2 TYR A 10 -5.086 9.046 12.995 1.00 0.00 C ATOM 145 CZ TYR A 10 -4.141 8.200 13.600 1.00 0.00 C ATOM 146 OH TYR A 10 -3.107 8.724 14.314 1.00 0.00 O ATOM 0 H TYR A 10 -9.040 4.933 10.295 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.224 7.137 9.551 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.393 7.185 11.698 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.812 5.578 12.085 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.445 5.189 12.691 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.920 9.148 11.858 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.454 6.165 13.810 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.967 10.118 13.055 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.186 9.701 14.336 1.00 0.00 H new ATOM 156 N GLU A 11 -6.243 4.054 10.341 1.00 0.00 N ATOM 157 CA GLU A 11 -5.202 3.051 10.164 1.00 0.00 C ATOM 158 C GLU A 11 -4.934 2.758 8.686 1.00 0.00 C ATOM 159 O GLU A 11 -3.813 2.391 8.335 1.00 0.00 O ATOM 160 CB GLU A 11 -5.610 1.754 10.882 1.00 0.00 C ATOM 161 CG GLU A 11 -5.668 1.897 12.412 1.00 0.00 C ATOM 162 CD GLU A 11 -4.720 0.942 13.126 1.00 0.00 C ATOM 163 OE1 GLU A 11 -4.897 -0.264 13.002 1.00 0.00 O ATOM 164 OE2 GLU A 11 -3.801 1.503 13.960 1.00 0.00 O ATOM 0 H GLU A 11 -7.011 3.737 10.933 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.282 3.447 10.595 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.587 1.437 10.517 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -4.902 0.966 10.624 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.420 2.922 12.687 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.687 1.713 12.752 1.00 0.00 H new ATOM 172 N VAL A 12 -5.966 2.891 7.846 1.00 0.00 N ATOM 173 CA VAL A 12 -5.947 2.570 6.432 1.00 0.00 C ATOM 174 C VAL A 12 -4.644 2.936 5.776 1.00 0.00 C ATOM 175 O VAL A 12 -3.842 2.062 5.516 1.00 0.00 O ATOM 176 CB VAL A 12 -7.151 3.179 5.690 1.00 0.00 C ATOM 177 CG1 VAL A 12 -7.310 4.702 5.800 1.00 0.00 C ATOM 178 CG2 VAL A 12 -7.110 2.778 4.210 1.00 0.00 C ATOM 0 H VAL A 12 -6.873 3.241 8.156 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.037 1.486 6.360 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.022 2.765 6.198 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.190 5.017 5.239 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.428 4.981 6.847 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.425 5.191 5.392 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.965 3.212 3.692 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.188 3.144 3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.148 1.692 4.126 1.00 0.00 H new ATOM 188 N HIS A 13 -4.449 4.212 5.492 1.00 0.00 N ATOM 189 CA HIS A 13 -3.328 4.693 4.718 1.00 0.00 C ATOM 190 C HIS A 13 -2.056 4.471 5.512 1.00 0.00 C ATOM 191 O HIS A 13 -1.070 4.020 4.944 1.00 0.00 O ATOM 192 CB HIS A 13 -3.522 6.155 4.320 1.00 0.00 C ATOM 193 CG HIS A 13 -4.533 6.342 3.213 1.00 0.00 C ATOM 194 ND1 HIS A 13 -5.811 6.862 3.336 1.00 0.00 N ATOM 195 CD2 HIS A 13 -4.348 5.989 1.904 1.00 0.00 C ATOM 196 CE1 HIS A 13 -6.395 6.798 2.125 1.00 0.00 C ATOM 197 NE2 HIS A 13 -5.523 6.278 1.241 1.00 0.00 N ATOM 0 H HIS A 13 -5.079 4.953 5.800 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.253 4.135 3.785 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.841 6.723 5.194 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.565 6.568 4.002 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.453 5.565 1.472 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.403 7.114 1.899 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.701 6.124 0.249 1.00 0.00 H new ATOM 206 N HIS A 14 -2.091 4.726 6.823 1.00 0.00 N ATOM 207 CA HIS A 14 -0.970 4.442 7.711 1.00 0.00 C ATOM 208 C HIS A 14 -0.350 3.091 7.411 1.00 0.00 C ATOM 209 O HIS A 14 0.874 3.006 7.322 1.00 0.00 O ATOM 210 CB HIS A 14 -1.391 4.569 9.177 1.00 0.00 C ATOM 211 CG HIS A 14 -1.623 5.997 9.581 1.00 0.00 C ATOM 212 ND1 HIS A 14 -1.945 6.438 10.850 1.00 0.00 N ATOM 213 CD2 HIS A 14 -1.383 7.086 8.787 1.00 0.00 C ATOM 214 CE1 HIS A 14 -1.900 7.781 10.831 1.00 0.00 C ATOM 215 NE2 HIS A 14 -1.568 8.195 9.592 1.00 0.00 N ATOM 0 H HIS A 14 -2.898 5.135 7.294 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.197 5.188 7.527 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.302 3.994 9.342 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.620 4.134 9.813 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.105 7.080 7.743 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.098 8.426 11.674 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.469 9.166 9.297 1.00 0.00 H new ATOM 224 N GLN A 15 -1.179 2.062 7.208 1.00 0.00 N ATOM 225 CA GLN A 15 -0.664 0.763 6.842 1.00 0.00 C ATOM 226 C GLN A 15 -0.598 0.524 5.344 1.00 0.00 C ATOM 227 O GLN A 15 0.393 -0.019 4.876 1.00 0.00 O ATOM 228 CB GLN A 15 -1.330 -0.342 7.665 1.00 0.00 C ATOM 229 CG GLN A 15 -2.688 -0.807 7.134 1.00 0.00 C ATOM 230 CD GLN A 15 -3.292 -1.885 8.031 1.00 0.00 C ATOM 231 OE1 GLN A 15 -2.680 -2.330 8.994 1.00 0.00 O ATOM 232 NE2 GLN A 15 -4.508 -2.321 7.720 1.00 0.00 N ATOM 0 H GLN A 15 -2.194 2.113 7.292 1.00 0.00 H new ATOM 0 HA GLN A 15 0.390 0.735 7.117 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.659 -1.200 7.706 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.458 0.013 8.688 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.368 0.043 7.074 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.572 -1.195 6.122 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.997 -1.935 6.913 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.952 -3.042 8.288 1.00 0.00 H new ATOM 241 N LYS A 16 -1.580 0.953 4.559 1.00 0.00 N ATOM 242 CA LYS A 16 -1.552 0.748 3.116 1.00 0.00 C ATOM 243 C LYS A 16 -0.269 1.342 2.530 1.00 0.00 C ATOM 244 O LYS A 16 0.320 0.760 1.622 1.00 0.00 O ATOM 245 CB LYS A 16 -2.860 1.223 2.434 1.00 0.00 C ATOM 246 CG LYS A 16 -2.786 2.510 1.592 1.00 0.00 C ATOM 247 CD LYS A 16 -2.454 2.237 0.114 1.00 0.00 C ATOM 248 CE LYS A 16 -3.700 1.922 -0.735 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.728 0.527 -1.210 1.00 0.00 N ATOM 0 H LYS A 16 -2.406 1.445 4.898 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.520 -0.320 2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.217 0.419 1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.612 1.369 3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.739 3.035 1.655 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.029 3.172 2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.946 3.106 -0.305 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.758 1.400 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.595 2.119 -0.145 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.729 2.594 -1.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.302 0.466 -2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.759 0.210 -1.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.143 -0.081 -0.476 1.00 0.00 H new ATOM 263 N LEU A 17 0.214 2.461 3.084 1.00 0.00 N ATOM 264 CA LEU A 17 1.368 3.144 2.508 1.00 0.00 C ATOM 265 C LEU A 17 2.644 2.355 2.807 1.00 0.00 C ATOM 266 O LEU A 17 3.659 2.552 2.145 1.00 0.00 O ATOM 267 CB LEU A 17 1.443 4.623 2.946 1.00 0.00 C ATOM 268 CG LEU A 17 1.469 5.605 1.760 1.00 0.00 C ATOM 269 CD1 LEU A 17 1.136 7.023 2.244 1.00 0.00 C ATOM 270 CD2 LEU A 17 2.833 5.615 1.064 1.00 0.00 C ATOM 0 H LEU A 17 -0.173 2.904 3.918 1.00 0.00 H new ATOM 0 HA LEU A 17 1.254 3.176 1.424 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.586 4.852 3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.337 4.771 3.552 1.00 0.00 H new ATOM 0 HG LEU A 17 0.721 5.272 1.041 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.157 7.710 1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.143 7.030 2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.872 7.337 2.985 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.812 6.320 0.233 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.602 5.916 1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.057 4.617 0.688 1.00 0.00 H new ATOM 282 N VAL A 18 2.582 1.439 3.780 1.00 0.00 N ATOM 283 CA VAL A 18 3.673 0.559 4.143 1.00 0.00 C ATOM 284 C VAL A 18 3.479 -0.796 3.455 1.00 0.00 C ATOM 285 O VAL A 18 4.295 -1.211 2.640 1.00 0.00 O ATOM 286 CB VAL A 18 3.763 0.470 5.673 1.00 0.00 C ATOM 287 CG1 VAL A 18 4.722 -0.631 6.142 1.00 0.00 C ATOM 288 CG2 VAL A 18 4.217 1.819 6.248 1.00 0.00 C ATOM 0 H VAL A 18 1.745 1.294 4.345 1.00 0.00 H new ATOM 0 HA VAL A 18 4.630 0.949 3.797 1.00 0.00 H new ATOM 0 HB VAL A 18 2.767 0.217 6.038 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.748 -0.651 7.232 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.378 -1.596 5.770 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.722 -0.430 5.759 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.279 1.749 7.334 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.197 2.075 5.844 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.498 2.592 5.974 1.00 0.00 H new ATOM 298 N PHE A 19 2.382 -1.484 3.775 1.00 0.00 N ATOM 299 CA PHE A 19 2.043 -2.805 3.273 1.00 0.00 C ATOM 300 C PHE A 19 2.015 -2.824 1.747 1.00 0.00 C ATOM 301 O PHE A 19 2.571 -3.741 1.146 1.00 0.00 O ATOM 302 CB PHE A 19 0.697 -3.273 3.847 1.00 0.00 C ATOM 303 CG PHE A 19 0.767 -3.854 5.250 1.00 0.00 C ATOM 304 CD1 PHE A 19 0.972 -3.019 6.365 1.00 0.00 C ATOM 305 CD2 PHE A 19 0.590 -5.239 5.446 1.00 0.00 C ATOM 306 CE1 PHE A 19 0.945 -3.552 7.665 1.00 0.00 C ATOM 307 CE2 PHE A 19 0.574 -5.773 6.746 1.00 0.00 C ATOM 308 CZ PHE A 19 0.736 -4.928 7.857 1.00 0.00 C ATOM 0 H PHE A 19 1.681 -1.116 4.418 1.00 0.00 H new ATOM 0 HA PHE A 19 2.817 -3.498 3.602 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.008 -2.429 3.853 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.275 -4.024 3.179 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.151 -1.964 6.220 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.466 -5.892 4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.085 -2.903 8.517 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.437 -6.834 6.891 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.700 -5.335 8.857 1.00 0.00 H new ATOM 318 N PHE A 20 1.366 -1.851 1.098 1.00 0.00 N ATOM 319 CA PHE A 20 1.283 -1.864 -0.354 1.00 0.00 C ATOM 320 C PHE A 20 2.677 -1.690 -0.944 1.00 0.00 C ATOM 321 O PHE A 20 3.088 -2.460 -1.807 1.00 0.00 O ATOM 322 CB PHE A 20 0.326 -0.786 -0.870 1.00 0.00 C ATOM 323 CG PHE A 20 -0.414 -1.156 -2.137 1.00 0.00 C ATOM 324 CD1 PHE A 20 -1.608 -1.898 -2.052 1.00 0.00 C ATOM 325 CD2 PHE A 20 0.042 -0.707 -3.390 1.00 0.00 C ATOM 326 CE1 PHE A 20 -2.366 -2.151 -3.208 1.00 0.00 C ATOM 327 CE2 PHE A 20 -0.710 -0.970 -4.548 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.920 -1.682 -4.456 1.00 0.00 C ATOM 0 H PHE A 20 0.902 -1.063 1.550 1.00 0.00 H new ATOM 0 HA PHE A 20 0.880 -2.825 -0.673 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.403 -0.563 -0.091 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.892 0.128 -1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.942 -2.274 -1.096 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.970 -0.160 -3.462 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.290 -2.705 -3.138 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.359 -0.625 -5.509 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.506 -1.868 -5.344 1.00 0.00 H new ATOM 338 N ALA A 21 3.416 -0.697 -0.444 1.00 0.00 N ATOM 339 CA ALA A 21 4.788 -0.441 -0.853 1.00 0.00 C ATOM 340 C ALA A 21 5.653 -1.689 -0.674 1.00 0.00 C ATOM 341 O ALA A 21 6.444 -2.011 -1.552 1.00 0.00 O ATOM 342 CB ALA A 21 5.342 0.750 -0.066 1.00 0.00 C ATOM 0 H ALA A 21 3.071 -0.046 0.261 1.00 0.00 H new ATOM 0 HA ALA A 21 4.806 -0.192 -1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.370 0.942 -0.372 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.733 1.632 -0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.317 0.525 1.000 1.00 0.00 H new ATOM 348 N GLU A 22 5.490 -2.415 0.434 1.00 0.00 N ATOM 349 CA GLU A 22 6.162 -3.679 0.668 1.00 0.00 C ATOM 350 C GLU A 22 5.753 -4.732 -0.353 1.00 0.00 C ATOM 351 O GLU A 22 6.604 -5.385 -0.949 1.00 0.00 O ATOM 352 CB GLU A 22 5.849 -4.148 2.097 1.00 0.00 C ATOM 353 CG GLU A 22 6.894 -3.682 3.118 1.00 0.00 C ATOM 354 CD GLU A 22 8.055 -4.663 3.220 1.00 0.00 C ATOM 355 OE1 GLU A 22 7.834 -5.816 3.578 1.00 0.00 O ATOM 356 OE2 GLU A 22 9.300 -4.147 3.064 1.00 0.00 O ATOM 0 H GLU A 22 4.878 -2.131 1.199 1.00 0.00 H new ATOM 0 HA GLU A 22 7.237 -3.535 0.555 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.868 -3.773 2.391 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.792 -5.236 2.113 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.271 -2.700 2.832 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.424 -3.571 4.095 1.00 0.00 H new ATOM 364 N ASP A 23 4.448 -4.909 -0.541 1.00 0.00 N ATOM 365 CA ASP A 23 3.920 -5.898 -1.469 1.00 0.00 C ATOM 366 C ASP A 23 4.508 -5.653 -2.854 1.00 0.00 C ATOM 367 O ASP A 23 5.056 -6.565 -3.464 1.00 0.00 O ATOM 368 CB ASP A 23 2.384 -5.873 -1.520 1.00 0.00 C ATOM 369 CG ASP A 23 1.745 -6.774 -0.471 1.00 0.00 C ATOM 370 OD1 ASP A 23 1.261 -7.842 -0.829 1.00 0.00 O ATOM 371 OD2 ASP A 23 1.660 -6.279 0.793 1.00 0.00 O ATOM 0 H ASP A 23 3.731 -4.371 -0.055 1.00 0.00 H new ATOM 0 HA ASP A 23 4.210 -6.888 -1.117 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.037 -4.850 -1.374 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.053 -6.184 -2.511 1.00 0.00 H new ATOM 377 N VAL A 24 4.401 -4.416 -3.331 1.00 0.00 N ATOM 378 CA VAL A 24 4.971 -3.994 -4.596 1.00 0.00 C ATOM 379 C VAL A 24 6.481 -4.222 -4.596 1.00 0.00 C ATOM 380 O VAL A 24 7.026 -4.903 -5.464 1.00 0.00 O ATOM 381 CB VAL A 24 4.580 -2.530 -4.868 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.343 -1.970 -6.073 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.067 -2.405 -5.111 1.00 0.00 C ATOM 0 H VAL A 24 3.908 -3.672 -2.838 1.00 0.00 H new ATOM 0 HA VAL A 24 4.570 -4.594 -5.413 1.00 0.00 H new ATOM 0 HB VAL A 24 4.847 -1.950 -3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.047 -0.935 -6.242 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.414 -2.014 -5.878 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.111 -2.563 -6.958 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.814 -1.362 -5.301 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.786 -3.009 -5.973 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.527 -2.755 -4.231 1.00 0.00 H new ATOM 393 N GLY A 25 7.152 -3.638 -3.607 1.00 0.00 N ATOM 394 CA GLY A 25 8.599 -3.574 -3.519 1.00 0.00 C ATOM 395 C GLY A 25 9.191 -4.974 -3.591 1.00 0.00 C ATOM 396 O GLY A 25 10.002 -5.272 -4.465 1.00 0.00 O ATOM 0 H GLY A 25 6.684 -3.183 -2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.993 -2.962 -4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.893 -3.094 -2.586 1.00 0.00 H new ATOM 400 N SER A 26 8.737 -5.857 -2.701 1.00 0.00 N ATOM 401 CA SER A 26 9.232 -7.217 -2.609 1.00 0.00 C ATOM 402 C SER A 26 8.579 -8.166 -3.611 1.00 0.00 C ATOM 403 O SER A 26 8.698 -9.378 -3.468 1.00 0.00 O ATOM 404 CB SER A 26 9.082 -7.713 -1.169 1.00 0.00 C ATOM 405 OG SER A 26 9.668 -6.783 -0.275 1.00 0.00 O ATOM 0 H SER A 26 8.009 -5.639 -2.021 1.00 0.00 H new ATOM 0 HA SER A 26 10.288 -7.207 -2.878 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.027 -7.846 -0.929 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.559 -8.687 -1.059 1.00 0.00 H new ATOM 0 HG SER A 26 9.567 -7.105 0.645 1.00 0.00 H new ATOM 411 N ASN A 27 7.942 -7.620 -4.646 1.00 0.00 N ATOM 412 CA ASN A 27 7.460 -8.365 -5.799 1.00 0.00 C ATOM 413 C ASN A 27 7.627 -7.504 -7.047 1.00 0.00 C ATOM 414 O ASN A 27 6.787 -7.518 -7.944 1.00 0.00 O ATOM 415 CB ASN A 27 6.008 -8.831 -5.627 1.00 0.00 C ATOM 416 CG ASN A 27 5.820 -9.819 -4.484 1.00 0.00 C ATOM 417 OD1 ASN A 27 5.963 -11.023 -4.668 1.00 0.00 O ATOM 418 ND2 ASN A 27 5.470 -9.324 -3.302 1.00 0.00 N ATOM 0 H ASN A 27 7.744 -6.621 -4.703 1.00 0.00 H new ATOM 0 HA ASN A 27 8.054 -9.273 -5.901 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.374 -7.962 -5.454 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.670 -9.292 -6.555 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.312 -9.951 -2.513 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.360 -8.317 -3.183 1.00 0.00 H new ATOM 425 N LYS A 28 8.744 -6.782 -7.130 1.00 0.00 N ATOM 426 CA LYS A 28 9.077 -5.936 -8.264 1.00 0.00 C ATOM 427 C LYS A 28 9.031 -6.750 -9.554 1.00 0.00 C ATOM 428 O LYS A 28 8.445 -6.339 -10.546 1.00 0.00 O ATOM 429 CB LYS A 28 10.448 -5.278 -8.043 1.00 0.00 C ATOM 430 CG LYS A 28 10.386 -3.800 -8.440 1.00 0.00 C ATOM 431 CD LYS A 28 11.711 -3.059 -8.206 1.00 0.00 C ATOM 432 CE LYS A 28 11.992 -2.857 -6.710 1.00 0.00 C ATOM 433 NZ LYS A 28 13.178 -2.009 -6.492 1.00 0.00 N ATOM 0 H LYS A 28 9.452 -6.772 -6.396 1.00 0.00 H new ATOM 0 HA LYS A 28 8.341 -5.137 -8.355 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.741 -5.371 -6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.207 -5.791 -8.634 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.114 -3.724 -9.493 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.596 -3.309 -7.871 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.528 -3.623 -8.657 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.679 -2.090 -8.704 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.124 -2.400 -6.234 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.143 -3.825 -6.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.339 -1.893 -5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.010 -2.458 -6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.023 -1.077 -6.926 1.00 0.00 H new ATOM 447 N GLY A 29 9.604 -7.950 -9.492 1.00 0.00 N ATOM 448 CA GLY A 29 9.572 -8.937 -10.562 1.00 0.00 C ATOM 449 C GLY A 29 8.154 -9.242 -11.058 1.00 0.00 C ATOM 450 O GLY A 29 7.989 -9.637 -12.209 1.00 0.00 O ATOM 0 H GLY A 29 10.118 -8.269 -8.671 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.173 -8.578 -11.397 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.034 -9.860 -10.211 1.00 0.00 H new ATOM 454 N ALA A 30 7.136 -9.072 -10.205 1.00 0.00 N ATOM 455 CA ALA A 30 5.741 -9.268 -10.576 1.00 0.00 C ATOM 456 C ALA A 30 5.130 -7.948 -11.049 1.00 0.00 C ATOM 457 O ALA A 30 4.588 -7.863 -12.150 1.00 0.00 O ATOM 458 CB ALA A 30 4.956 -9.867 -9.406 1.00 0.00 C ATOM 0 H ALA A 30 7.265 -8.793 -9.233 1.00 0.00 H new ATOM 0 HA ALA A 30 5.688 -9.975 -11.404 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.916 -10.007 -9.700 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.389 -10.829 -9.132 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.004 -9.192 -8.552 1.00 0.00 H new ATOM 464 N ILE A 31 5.238 -6.898 -10.225 1.00 0.00 N ATOM 465 CA ILE A 31 4.694 -5.578 -10.526 1.00 0.00 C ATOM 466 C ILE A 31 5.426 -4.895 -11.695 1.00 0.00 C ATOM 467 O ILE A 31 4.996 -3.854 -12.192 1.00 0.00 O ATOM 468 CB ILE A 31 4.565 -4.740 -9.235 1.00 0.00 C ATOM 469 CG1 ILE A 31 3.339 -5.179 -8.410 1.00 0.00 C ATOM 470 CG2 ILE A 31 4.365 -3.250 -9.540 1.00 0.00 C ATOM 471 CD1 ILE A 31 3.471 -6.543 -7.735 1.00 0.00 C ATOM 0 H ILE A 31 5.711 -6.947 -9.323 1.00 0.00 H new ATOM 0 HA ILE A 31 3.677 -5.687 -10.902 1.00 0.00 H new ATOM 0 HB ILE A 31 5.493 -4.899 -8.685 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.148 -4.428 -7.644 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.467 -5.197 -9.064 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.279 -2.696 -8.605 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.219 -2.877 -10.106 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.455 -3.117 -10.126 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.560 -6.764 -7.179 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.628 -7.310 -8.493 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.319 -6.530 -7.051 1.00 0.00 H new ATOM 483 N ILE A 32 6.489 -5.529 -12.183 1.00 0.00 N ATOM 484 CA ILE A 32 7.231 -5.221 -13.397 1.00 0.00 C ATOM 485 C ILE A 32 6.330 -4.645 -14.490 1.00 0.00 C ATOM 486 O ILE A 32 6.689 -3.647 -15.098 1.00 0.00 O ATOM 487 CB ILE A 32 8.065 -6.444 -13.832 1.00 0.00 C ATOM 488 CG1 ILE A 32 9.565 -6.143 -13.676 1.00 0.00 C ATOM 489 CG2 ILE A 32 7.752 -7.001 -15.229 1.00 0.00 C ATOM 490 CD1 ILE A 32 10.146 -5.252 -14.778 1.00 0.00 C ATOM 0 H ILE A 32 6.883 -6.336 -11.699 1.00 0.00 H new ATOM 0 HA ILE A 32 7.942 -4.422 -13.190 1.00 0.00 H new ATOM 0 HB ILE A 32 7.768 -7.247 -13.157 1.00 0.00 H new ATOM 0 HG12 ILE A 32 9.729 -5.662 -12.712 1.00 0.00 H new ATOM 0 HG13 ILE A 32 10.113 -7.085 -13.660 1.00 0.00 H new ATOM 0 HG21 ILE A 32 8.395 -7.857 -15.432 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.708 -7.313 -15.271 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.930 -6.228 -15.977 1.00 0.00 H new ATOM 0 HD11 ILE A 32 11.208 -5.089 -14.592 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.017 -5.738 -15.745 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.627 -4.293 -14.782 1.00 0.00 H new ATOM 502 N GLY A 33 5.140 -5.217 -14.707 1.00 0.00 N ATOM 503 CA GLY A 33 4.143 -4.660 -15.617 1.00 0.00 C ATOM 504 C GLY A 33 4.013 -3.134 -15.495 1.00 0.00 C ATOM 505 O GLY A 33 4.154 -2.413 -16.482 1.00 0.00 O ATOM 0 H GLY A 33 4.844 -6.081 -14.253 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.410 -4.917 -16.642 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.176 -5.120 -15.415 1.00 0.00 H new ATOM 509 N LEU A 34 3.769 -2.624 -14.284 1.00 0.00 N ATOM 510 CA LEU A 34 3.639 -1.217 -14.004 1.00 0.00 C ATOM 511 C LEU A 34 4.967 -0.516 -14.191 1.00 0.00 C ATOM 512 O LEU A 34 5.019 0.590 -14.711 1.00 0.00 O ATOM 513 CB LEU A 34 3.006 -1.041 -12.612 1.00 0.00 C ATOM 514 CG LEU A 34 3.806 -0.344 -11.491 1.00 0.00 C ATOM 515 CD1 LEU A 34 4.252 1.102 -11.774 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.924 -0.278 -10.236 1.00 0.00 C ATOM 0 H LEU A 34 3.655 -3.209 -13.456 1.00 0.00 H new ATOM 0 HA LEU A 34 2.966 -0.734 -14.713 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.078 -0.485 -12.744 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.734 -2.033 -12.250 1.00 0.00 H new ATOM 0 HG LEU A 34 4.711 -0.942 -11.387 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.804 1.487 -10.917 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.892 1.119 -12.656 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.375 1.725 -11.950 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.472 0.212 -9.431 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.019 0.289 -10.456 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.653 -1.288 -9.928 1.00 0.00 H new ATOM 528 N MET A 35 6.043 -1.173 -13.781 1.00 0.00 N ATOM 529 CA MET A 35 7.388 -0.645 -13.923 1.00 0.00 C ATOM 530 C MET A 35 7.666 -0.325 -15.394 1.00 0.00 C ATOM 531 O MET A 35 8.164 0.752 -15.702 1.00 0.00 O ATOM 532 CB MET A 35 8.400 -1.640 -13.339 1.00 0.00 C ATOM 533 CG MET A 35 9.741 -1.003 -12.964 1.00 0.00 C ATOM 534 SD MET A 35 9.862 -0.392 -11.254 1.00 0.00 S ATOM 535 CE MET A 35 11.604 0.103 -11.242 1.00 0.00 C ATOM 0 H MET A 35 6.005 -2.091 -13.339 1.00 0.00 H new ATOM 0 HA MET A 35 7.487 0.285 -13.364 1.00 0.00 H new ATOM 0 HB2 MET A 35 7.969 -2.106 -12.453 1.00 0.00 H new ATOM 0 HB3 MET A 35 8.575 -2.435 -14.064 1.00 0.00 H new ATOM 0 HG2 MET A 35 10.531 -1.736 -13.127 1.00 0.00 H new ATOM 0 HG3 MET A 35 9.932 -0.172 -13.643 1.00 0.00 H new ATOM 0 HE1 MET A 35 11.861 0.506 -10.262 1.00 0.00 H new ATOM 0 HE2 MET A 35 12.230 -0.764 -11.453 1.00 0.00 H new ATOM 0 HE3 MET A 35 11.771 0.865 -12.003 1.00 0.00 H new ATOM 545 N VAL A 36 7.316 -1.234 -16.310 1.00 0.00 N ATOM 546 CA VAL A 36 7.459 -0.983 -17.738 1.00 0.00 C ATOM 547 C VAL A 36 6.398 0.025 -18.197 1.00 0.00 C ATOM 548 O VAL A 36 6.686 0.945 -18.956 1.00 0.00 O ATOM 549 CB VAL A 36 7.420 -2.277 -18.566 1.00 0.00 C ATOM 550 CG1 VAL A 36 7.895 -2.006 -20.002 1.00 0.00 C ATOM 551 CG2 VAL A 36 8.300 -3.394 -17.988 1.00 0.00 C ATOM 0 H VAL A 36 6.931 -2.151 -16.082 1.00 0.00 H new ATOM 0 HA VAL A 36 8.445 -0.551 -17.910 1.00 0.00 H new ATOM 0 HB VAL A 36 6.382 -2.609 -18.544 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.862 -2.931 -20.577 1.00 0.00 H new ATOM 0 HG12 VAL A 36 7.243 -1.266 -20.467 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.917 -1.628 -19.982 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.227 -4.279 -18.620 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.337 -3.059 -17.952 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.963 -3.639 -16.981 1.00 0.00 H new ATOM 561 N GLY A 37 5.161 -0.133 -17.730 1.00 0.00 N ATOM 562 CA GLY A 37 4.026 0.661 -18.168 1.00 0.00 C ATOM 563 C GLY A 37 4.280 2.138 -17.895 1.00 0.00 C ATOM 564 O GLY A 37 4.033 2.993 -18.739 1.00 0.00 O ATOM 0 H GLY A 37 4.920 -0.830 -17.025 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.853 0.505 -19.233 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.124 0.337 -17.648 1.00 0.00 H new ATOM 568 N GLY A 38 4.831 2.436 -16.721 1.00 0.00 N ATOM 569 CA GLY A 38 5.174 3.792 -16.336 1.00 0.00 C ATOM 570 C GLY A 38 6.139 4.423 -17.336 1.00 0.00 C ATOM 571 O GLY A 38 6.064 5.622 -17.588 1.00 0.00 O ATOM 0 H GLY A 38 5.051 1.737 -16.011 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.268 4.395 -16.271 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.626 3.788 -15.344 1.00 0.00 H new ATOM 575 N VAL A 39 7.022 3.610 -17.928 1.00 0.00 N ATOM 576 CA VAL A 39 8.068 4.094 -18.824 1.00 0.00 C ATOM 577 C VAL A 39 7.467 4.531 -20.170 1.00 0.00 C ATOM 578 O VAL A 39 8.145 5.180 -20.963 1.00 0.00 O ATOM 579 CB VAL A 39 9.183 3.027 -18.919 1.00 0.00 C ATOM 580 CG1 VAL A 39 10.317 3.361 -19.889 1.00 0.00 C ATOM 581 CG2 VAL A 39 9.845 2.828 -17.548 1.00 0.00 C ATOM 0 H VAL A 39 7.028 2.599 -17.796 1.00 0.00 H new ATOM 0 HA VAL A 39 8.540 4.994 -18.430 1.00 0.00 H new ATOM 0 HB VAL A 39 8.668 2.138 -19.284 1.00 0.00 H new ATOM 0 HG11 VAL A 39 11.049 2.553 -19.885 1.00 0.00 H new ATOM 0 HG12 VAL A 39 9.913 3.480 -20.894 1.00 0.00 H new ATOM 0 HG13 VAL A 39 10.799 4.289 -19.580 1.00 0.00 H new ATOM 0 HG21 VAL A 39 10.628 2.074 -17.628 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.280 3.770 -17.214 1.00 0.00 H new ATOM 0 HG23 VAL A 39 9.097 2.498 -16.827 1.00 0.00 H new ATOM 591 N VAL A 40 6.187 4.222 -20.430 1.00 0.00 N ATOM 592 CA VAL A 40 5.470 4.716 -21.592 1.00 0.00 C ATOM 593 C VAL A 40 5.495 6.248 -21.648 1.00 0.00 C ATOM 594 O VAL A 40 5.678 6.820 -22.721 1.00 0.00 O ATOM 595 CB VAL A 40 4.030 4.168 -21.612 1.00 0.00 C ATOM 596 CG1 VAL A 40 3.189 4.783 -22.740 1.00 0.00 C ATOM 597 CG2 VAL A 40 4.039 2.643 -21.797 1.00 0.00 C ATOM 0 H VAL A 40 5.626 3.618 -19.829 1.00 0.00 H new ATOM 0 HA VAL A 40 5.976 4.354 -22.487 1.00 0.00 H new ATOM 0 HB VAL A 40 3.584 4.437 -20.655 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.183 4.365 -22.713 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.137 5.864 -22.607 1.00 0.00 H new ATOM 0 HG13 VAL A 40 3.650 4.557 -23.702 1.00 0.00 H new ATOM 0 HG21 VAL A 40 3.014 2.272 -21.809 1.00 0.00 H new ATOM 0 HG22 VAL A 40 4.526 2.394 -22.740 1.00 0.00 H new ATOM 0 HG23 VAL A 40 4.583 2.180 -20.974 1.00 0.00 H new ATOM 607 N ILE A 41 5.269 6.909 -20.508 1.00 0.00 N ATOM 608 CA ILE A 41 5.288 8.361 -20.391 1.00 0.00 C ATOM 609 C ILE A 41 6.560 8.728 -19.614 1.00 0.00 C ATOM 610 O ILE A 41 7.273 7.854 -19.128 1.00 0.00 O ATOM 611 CB ILE A 41 3.984 8.859 -19.728 1.00 0.00 C ATOM 612 CG1 ILE A 41 2.755 8.077 -20.248 1.00 0.00 C ATOM 613 CG2 ILE A 41 3.753 10.371 -19.919 1.00 0.00 C ATOM 614 CD1 ILE A 41 1.409 8.534 -19.672 1.00 0.00 C ATOM 0 H ILE A 41 5.064 6.436 -19.628 1.00 0.00 H new ATOM 0 HA ILE A 41 5.320 8.855 -21.362 1.00 0.00 H new ATOM 0 HB ILE A 41 4.105 8.675 -18.660 1.00 0.00 H new ATOM 0 HG12 ILE A 41 2.718 8.166 -21.334 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.892 7.020 -20.019 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.822 10.661 -19.432 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.582 10.924 -19.477 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.691 10.598 -20.983 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.608 7.928 -20.095 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.419 8.418 -18.588 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.243 9.582 -19.923 1.00 0.00 H new ATOM 626 N ALA A 42 6.854 10.023 -19.499 1.00 0.00 N ATOM 627 CA ALA A 42 8.033 10.535 -18.810 1.00 0.00 C ATOM 628 C ALA A 42 9.317 9.910 -19.373 1.00 0.00 C ATOM 629 O ALA A 42 9.456 9.944 -20.616 1.00 0.00 O ATOM 630 CB ALA A 42 7.882 10.344 -17.292 1.00 0.00 C ATOM 631 OXT ALA A 42 10.146 9.443 -18.563 1.00 0.00 O ATOM 0 H ALA A 42 6.266 10.758 -19.891 1.00 0.00 H new ATOM 0 HA ALA A 42 8.118 11.607 -18.990 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.768 10.730 -16.787 1.00 0.00 H new ATOM 0 HB2 ALA A 42 7.002 10.884 -16.943 1.00 0.00 H new ATOM 0 HB3 ALA A 42 7.770 9.283 -17.068 1.00 0.00 H new TER 637 ALA A 42