USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 hydrogens (5 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 NoAdj-H: X 14 DSN H2 : X 14 DSN N : X 13 THR C :(H bumps) USER MOD NoAdj-H: X 14 DSN H : X 14 DSN N : X 13 THR C :(H bumps) USER MOD Single : X 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 1 MET N :NH3+ -135:sc= 0.00541 (180deg=-0.282) USER MOD Single : X 7 SER OG : rot -22:sc= -0.323 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 6:sc= 1.03 USER MOD Single : X 14 DSN OG : rot -63:sc= -1.29 USER MOD Single : X 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 -0.971 -10.178 -5.942 1.00 0.00 N ATOM 2 CA MET X 1 0.443 -9.843 -5.826 1.00 0.00 C ATOM 3 C MET X 1 0.817 -9.593 -4.368 1.00 0.00 C ATOM 4 O MET X 1 -0.035 -9.247 -3.550 1.00 0.00 O ATOM 5 CB MET X 1 0.756 -8.595 -6.656 1.00 0.00 C ATOM 6 CG MET X 1 0.415 -8.860 -8.124 1.00 0.00 C ATOM 7 SD MET X 1 1.213 -7.610 -9.161 1.00 0.00 S ATOM 8 CE MET X 1 0.858 -8.379 -10.760 1.00 0.00 C ATOM 0 H1 MET X 1 -1.084 -10.991 -6.580 1.00 0.00 H new ATOM 0 H2 MET X 1 -1.349 -10.420 -5.004 1.00 0.00 H new ATOM 0 H3 MET X 1 -1.491 -9.363 -6.325 1.00 0.00 H new ATOM 0 HA MET X 1 1.027 -10.684 -6.201 1.00 0.00 H new ATOM 0 HB2 MET X 1 0.182 -7.746 -6.286 1.00 0.00 H new ATOM 0 HB3 MET X 1 1.810 -8.335 -6.558 1.00 0.00 H new ATOM 0 HG2 MET X 1 0.750 -9.856 -8.413 1.00 0.00 H new ATOM 0 HG3 MET X 1 -0.665 -8.833 -8.269 1.00 0.00 H new ATOM 0 HE1 MET X 1 1.269 -7.763 -11.559 1.00 0.00 H new ATOM 0 HE2 MET X 1 1.311 -9.370 -10.796 1.00 0.00 H new ATOM 0 HE3 MET X 1 -0.221 -8.469 -10.889 1.00 0.00 H new ATOM 18 N ALA X 2 2.096 -9.771 -4.051 1.00 0.00 N ATOM 19 CA ALA X 2 2.570 -9.562 -2.689 1.00 0.00 C ATOM 20 C ALA X 2 1.793 -10.442 -1.712 1.00 0.00 C ATOM 21 O ALA X 2 0.720 -10.948 -2.041 1.00 0.00 O ATOM 22 CB ALA X 2 2.403 -8.092 -2.300 1.00 0.00 C ATOM 0 H ALA X 2 2.817 -10.057 -4.713 1.00 0.00 H new ATOM 0 HA ALA X 2 3.625 -9.832 -2.643 1.00 0.00 H new ATOM 0 HB1 ALA X 2 2.759 -7.943 -1.281 1.00 0.00 H new ATOM 0 HB2 ALA X 2 2.981 -7.467 -2.981 1.00 0.00 H new ATOM 0 HB3 ALA X 2 1.350 -7.817 -2.360 1.00 0.00 H new ATOM 28 N PRO X 3 2.313 -10.634 -0.526 1.00 0.00 N ATOM 29 CA PRO X 3 1.650 -11.473 0.515 1.00 0.00 C ATOM 30 C PRO X 3 0.392 -10.807 1.069 1.00 0.00 C ATOM 31 O PRO X 3 0.079 -10.925 2.255 1.00 0.00 O ATOM 32 CB PRO X 3 2.726 -11.624 1.596 1.00 0.00 C ATOM 33 CG PRO X 3 3.618 -10.439 1.433 1.00 0.00 C ATOM 34 CD PRO X 3 3.588 -10.073 -0.049 1.00 0.00 C ATOM 0 HA PRO X 3 1.307 -12.430 0.121 1.00 0.00 H new ATOM 0 HB2 PRO X 3 2.283 -11.648 2.591 1.00 0.00 H new ATOM 0 HB3 PRO X 3 3.281 -12.554 1.471 1.00 0.00 H new ATOM 0 HG2 PRO X 3 3.272 -9.606 2.045 1.00 0.00 H new ATOM 0 HG3 PRO X 3 4.633 -10.671 1.755 1.00 0.00 H new ATOM 0 HD2 PRO X 3 3.629 -8.994 -0.195 1.00 0.00 H new ATOM 0 HD3 PRO X 3 4.437 -10.499 -0.583 1.00 0.00 H new ATOM 42 N ARG X 4 -0.327 -10.111 0.198 1.00 0.00 N ATOM 43 CA ARG X 4 -1.553 -9.430 0.602 1.00 0.00 C ATOM 44 C ARG X 4 -1.371 -8.758 1.958 1.00 0.00 C ATOM 45 O ARG X 4 -2.276 -8.765 2.792 1.00 0.00 O ATOM 46 CB ARG X 4 -2.706 -10.433 0.676 1.00 0.00 C ATOM 47 CG ARG X 4 -3.161 -10.795 -0.739 1.00 0.00 C ATOM 48 CD ARG X 4 -4.358 -9.927 -1.128 1.00 0.00 C ATOM 49 NE ARG X 4 -5.534 -10.312 -0.356 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.222 -11.409 -0.655 1.00 0.00 C ATOM 51 NH1 ARG X 4 -7.271 -11.733 0.051 1.00 0.00 N ATOM 52 NH2 ARG X 4 -5.850 -12.162 -1.654 1.00 0.00 N ATOM 0 H ARG X 4 -0.086 -10.003 -0.787 1.00 0.00 H new ATOM 0 HA ARG X 4 -1.784 -8.666 -0.140 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.388 -11.330 1.207 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.537 -10.007 1.238 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.344 -10.644 -1.445 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.432 -11.850 -0.786 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -4.127 -8.876 -0.952 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -4.563 -10.034 -2.193 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.833 -9.730 0.426 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -7.562 -11.144 0.831 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -7.800 -12.575 -0.178 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -5.031 -11.909 -2.206 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -6.379 -13.004 -1.883 1.00 0.00 H new ATOM 66 N GLY X 5 -0.194 -8.177 2.173 1.00 0.00 N ATOM 67 CA GLY X 5 0.096 -7.502 3.433 1.00 0.00 C ATOM 68 C GLY X 5 1.018 -6.308 3.211 1.00 0.00 C ATOM 69 O GLY X 5 0.584 -5.157 3.264 1.00 0.00 O ATOM 0 H GLY X 5 0.569 -8.160 1.496 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.834 -7.168 3.894 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.562 -8.202 4.127 1.00 0.00 H new ATOM 73 N PHE X 6 2.293 -6.591 2.961 1.00 0.00 N ATOM 74 CA PHE X 6 3.269 -5.532 2.733 1.00 0.00 C ATOM 75 C PHE X 6 2.732 -4.516 1.729 1.00 0.00 C ATOM 76 O PHE X 6 2.807 -3.308 1.954 1.00 0.00 O ATOM 77 CB PHE X 6 4.577 -6.128 2.209 1.00 0.00 C ATOM 78 CG PHE X 6 5.701 -5.784 3.158 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.902 -6.550 4.313 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.541 -4.699 2.882 1.00 0.00 C ATOM 81 CE1 PHE X 6 6.944 -6.230 5.191 1.00 0.00 C ATOM 82 CE2 PHE X 6 7.582 -4.379 3.761 1.00 0.00 C ATOM 83 CZ PHE X 6 7.784 -5.145 4.916 1.00 0.00 C ATOM 0 H PHE X 6 2.672 -7.537 2.911 1.00 0.00 H new ATOM 0 HA PHE X 6 3.456 -5.027 3.681 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.484 -7.210 2.115 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.794 -5.739 1.214 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.254 -7.387 4.526 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.386 -4.109 1.991 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.100 -6.821 6.081 1.00 0.00 H new ATOM 0 HE2 PHE X 6 8.230 -3.541 3.549 1.00 0.00 H new ATOM 0 HZ PHE X 6 8.588 -4.898 5.594 1.00 0.00 H new ATOM 93 N SER X 7 2.189 -5.014 0.623 1.00 0.00 N ATOM 94 CA SER X 7 1.641 -4.139 -0.407 1.00 0.00 C ATOM 95 C SER X 7 0.202 -3.760 -0.076 1.00 0.00 C ATOM 96 O SER X 7 -0.403 -2.933 -0.759 1.00 0.00 O ATOM 97 CB SER X 7 1.687 -4.839 -1.765 1.00 0.00 C ATOM 98 OG SER X 7 1.044 -4.022 -2.736 1.00 0.00 O ATOM 0 H SER X 7 2.117 -6.011 0.418 1.00 0.00 H new ATOM 0 HA SER X 7 2.244 -3.232 -0.446 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.721 -5.025 -2.056 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.193 -5.809 -1.704 1.00 0.00 H new ATOM 0 HG SER X 7 0.432 -3.401 -2.288 1.00 0.00 H new ATOM 104 N CYS X 8 -0.339 -4.367 0.974 1.00 0.00 N ATOM 105 CA CYS X 8 -1.710 -4.084 1.385 1.00 0.00 C ATOM 106 C CYS X 8 -1.763 -2.816 2.232 1.00 0.00 C ATOM 107 O CYS X 8 -2.647 -1.978 2.056 1.00 0.00 O ATOM 108 CB CYS X 8 -2.269 -5.258 2.188 1.00 0.00 C ATOM 109 SG CYS X 8 -4.021 -5.482 1.792 1.00 0.00 S ATOM 0 H CYS X 8 0.146 -5.053 1.553 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.314 -3.937 0.490 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.714 -6.167 1.957 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.147 -5.073 3.255 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.496 -6.482 2.474 1.00 0.00 H new ATOM 115 N LEU X 9 -0.813 -2.682 3.151 1.00 0.00 N ATOM 116 CA LEU X 9 -0.764 -1.512 4.020 1.00 0.00 C ATOM 117 C LEU X 9 -0.306 -0.283 3.238 1.00 0.00 C ATOM 118 O LEU X 9 -0.594 0.850 3.623 1.00 0.00 O ATOM 119 CB LEU X 9 0.190 -1.765 5.188 1.00 0.00 C ATOM 120 CG LEU X 9 1.610 -1.959 4.655 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.440 -0.708 4.947 1.00 0.00 C ATOM 122 CD2 LEU X 9 2.250 -3.166 5.342 1.00 0.00 C ATOM 0 H LEU X 9 -0.072 -3.364 3.313 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.766 -1.329 4.408 1.00 0.00 H new ATOM 0 HB2 LEU X 9 0.162 -0.925 5.882 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.125 -2.648 5.744 1.00 0.00 H new ATOM 0 HG LEU X 9 1.575 -2.128 3.579 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.452 -0.846 4.567 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.984 0.153 4.459 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.476 -0.538 6.023 1.00 0.00 H new ATOM 0 HD21 LEU X 9 3.262 -3.306 4.963 1.00 0.00 H new ATOM 0 HD22 LEU X 9 2.285 -2.996 6.418 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.659 -4.058 5.135 1.00 0.00 H new ATOM 134 N LEU X 10 0.405 -0.515 2.139 1.00 0.00 N ATOM 135 CA LEU X 10 0.895 0.582 1.311 1.00 0.00 C ATOM 136 C LEU X 10 -0.215 1.092 0.396 1.00 0.00 C ATOM 137 O LEU X 10 -0.288 2.284 0.098 1.00 0.00 O ATOM 138 CB LEU X 10 2.080 0.112 0.461 1.00 0.00 C ATOM 139 CG LEU X 10 3.268 -0.236 1.365 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.392 -0.840 0.520 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.788 1.025 2.069 1.00 0.00 C ATOM 0 H LEU X 10 0.653 -1.445 1.803 1.00 0.00 H new ATOM 0 HA LEU X 10 1.218 1.391 1.966 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.793 -0.759 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.365 0.893 -0.244 1.00 0.00 H new ATOM 0 HG LEU X 10 2.940 -0.955 2.116 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.237 -1.088 1.162 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.032 -1.744 0.029 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.708 -0.119 -0.234 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.632 0.763 2.708 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.109 1.752 1.323 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.993 1.456 2.677 1.00 0.00 H new ATOM 153 N LEU X 11 -1.074 0.180 -0.047 1.00 0.00 N ATOM 154 CA LEU X 11 -2.177 0.547 -0.928 1.00 0.00 C ATOM 155 C LEU X 11 -3.180 1.429 -0.191 1.00 0.00 C ATOM 156 O LEU X 11 -3.754 2.352 -0.770 1.00 0.00 O ATOM 157 CB LEU X 11 -2.880 -0.713 -1.438 1.00 0.00 C ATOM 158 CG LEU X 11 -2.970 -0.671 -2.966 1.00 0.00 C ATOM 159 CD1 LEU X 11 -3.678 -1.930 -3.469 1.00 0.00 C ATOM 160 CD2 LEU X 11 -3.762 0.565 -3.399 1.00 0.00 C ATOM 0 H LEU X 11 -1.029 -0.812 0.187 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.773 1.104 -1.773 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -2.332 -1.600 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.879 -0.784 -1.007 1.00 0.00 H new ATOM 0 HG LEU X 11 -1.966 -0.624 -3.387 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -3.743 -1.901 -4.557 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -3.115 -2.811 -3.162 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -4.682 -1.976 -3.047 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -3.825 0.594 -4.487 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.766 0.519 -2.978 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -3.259 1.463 -3.041 1.00 0.00 H new ATOM 172 N LEU X 12 -3.387 1.139 1.090 1.00 0.00 N ATOM 173 CA LEU X 12 -4.324 1.911 1.897 1.00 0.00 C ATOM 174 C LEU X 12 -3.734 3.276 2.244 1.00 0.00 C ATOM 175 O LEU X 12 -4.197 3.945 3.168 1.00 0.00 O ATOM 176 CB LEU X 12 -4.651 1.154 3.186 1.00 0.00 C ATOM 177 CG LEU X 12 -5.660 0.043 2.888 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.389 -1.153 3.802 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.077 0.563 3.140 1.00 0.00 C ATOM 0 H LEU X 12 -2.922 0.380 1.588 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.237 2.057 1.319 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.742 0.729 3.610 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.059 1.840 3.929 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.563 -0.266 1.847 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.108 -1.944 3.589 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.379 -1.524 3.626 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.486 -0.845 4.843 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.798 -0.227 2.928 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.172 0.871 4.181 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.272 1.416 2.490 1.00 0.00 H new ATOM 191 N THR X 13 -2.712 3.683 1.498 1.00 0.00 N ATOM 192 CA THR X 13 -2.069 4.969 1.740 1.00 0.00 C ATOM 193 C THR X 13 -1.665 5.625 0.422 1.00 0.00 C ATOM 194 O THR X 13 -1.369 6.820 0.378 1.00 0.00 O ATOM 195 CB THR X 13 -0.831 4.779 2.619 1.00 0.00 C ATOM 196 OG1 THR X 13 0.031 3.821 2.018 1.00 0.00 O ATOM 197 CG2 THR X 13 -1.255 4.288 4.003 1.00 0.00 C ATOM 0 H THR X 13 -2.314 3.146 0.727 1.00 0.00 H new ATOM 0 HA THR X 13 -2.780 5.617 2.251 1.00 0.00 H new ATOM 0 HB THR X 13 -0.307 5.729 2.719 1.00 0.00 H new ATOM 0 HG1 THR X 13 -0.318 3.575 1.136 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.372 4.153 4.628 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.916 5.023 4.463 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.780 3.338 3.907 1.00 0.00 H new HETATM 205 N DSN X 14 -1.655 4.836 -0.648 1.00 0.00 N HETATM 206 CA DSN X 14 -1.284 5.353 -1.961 1.00 0.00 C HETATM 207 C DSN X 14 0.227 5.529 -2.058 1.00 0.00 C HETATM 208 O DSN X 14 0.715 6.598 -2.427 1.00 0.00 O HETATM 209 CB DSN X 14 -1.756 4.393 -3.055 1.00 0.00 C HETATM 210 OG DSN X 14 -2.836 3.611 -2.561 1.00 0.00 O HETATM 0 HG DSN X 14 -2.527 3.064 -1.809 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -2.071 4.953 -3.935 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -0.936 3.746 -3.366 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.764 6.322 -2.097 1.00 0.00 H new ATOM 216 N GLU X 15 0.959 4.468 -1.731 1.00 0.00 N ATOM 217 CA GLU X 15 2.414 4.501 -1.789 1.00 0.00 C ATOM 218 C GLU X 15 2.903 3.549 -2.870 1.00 0.00 C ATOM 219 O GLU X 15 3.760 3.895 -3.683 1.00 0.00 O ATOM 220 CB GLU X 15 3.002 4.091 -0.436 1.00 0.00 C ATOM 221 CG GLU X 15 3.064 5.310 0.485 1.00 0.00 C ATOM 222 CD GLU X 15 4.397 6.029 0.308 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.225 5.926 1.198 1.00 0.00 O ATOM 224 OE2 GLU X 15 4.570 6.672 -0.714 1.00 0.00 O ATOM 0 H GLU X 15 0.568 3.577 -1.424 1.00 0.00 H new ATOM 0 HA GLU X 15 2.739 5.515 -2.024 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.390 3.311 0.017 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.000 3.674 -0.573 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.242 5.989 0.259 1.00 0.00 H new ATOM 0 HG3 GLU X 15 2.944 4.999 1.523 1.00 0.00 H new ATOM 231 N ILE X 16 2.340 2.345 -2.875 1.00 0.00 N ATOM 232 CA ILE X 16 2.701 1.344 -3.853 1.00 0.00 C ATOM 233 C ILE X 16 1.984 1.614 -5.173 1.00 0.00 C ATOM 234 O ILE X 16 1.596 0.690 -5.885 1.00 0.00 O ATOM 235 CB ILE X 16 2.311 -0.025 -3.318 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.696 -1.095 -4.327 1.00 0.00 C ATOM 237 CG2 ILE X 16 0.804 -0.055 -3.094 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.425 -2.230 -3.609 1.00 0.00 C ATOM 0 H ILE X 16 1.630 2.045 -2.207 1.00 0.00 H new ATOM 0 HA ILE X 16 3.775 1.378 -4.033 1.00 0.00 H new ATOM 0 HB ILE X 16 2.829 -0.216 -2.378 1.00 0.00 H new ATOM 0 HG12 ILE X 16 1.805 -1.478 -4.826 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.335 -0.669 -5.100 1.00 0.00 H new ATOM 0 HG21 ILE X 16 0.513 -1.033 -2.710 1.00 0.00 H new ATOM 0 HG22 ILE X 16 0.528 0.715 -2.373 1.00 0.00 H new ATOM 0 HG23 ILE X 16 0.292 0.131 -4.038 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.702 -2.998 -4.331 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.324 -1.840 -3.131 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.770 -2.662 -2.852 1.00 0.00 H new ATOM 250 N ASP X 17 1.808 2.894 -5.485 1.00 0.00 N ATOM 251 CA ASP X 17 1.133 3.285 -6.717 1.00 0.00 C ATOM 252 C ASP X 17 2.156 3.649 -7.790 1.00 0.00 C ATOM 253 O ASP X 17 1.889 4.473 -8.665 1.00 0.00 O ATOM 254 CB ASP X 17 0.213 4.479 -6.449 1.00 0.00 C ATOM 255 CG ASP X 17 -1.160 4.226 -7.063 1.00 0.00 C ATOM 256 OD1 ASP X 17 -1.915 3.463 -6.483 1.00 0.00 O ATOM 257 OD2 ASP X 17 -1.438 4.801 -8.103 1.00 0.00 O ATOM 0 H ASP X 17 2.121 3.673 -4.906 1.00 0.00 H new ATOM 0 HA ASP X 17 0.537 2.444 -7.072 1.00 0.00 H new ATOM 0 HB2 ASP X 17 0.116 4.641 -5.375 1.00 0.00 H new ATOM 0 HB3 ASP X 17 0.648 5.386 -6.870 1.00 0.00 H new ATOM 262 N LEU X 18 3.329 3.029 -7.710 1.00 0.00 N ATOM 263 CA LEU X 18 4.393 3.293 -8.671 1.00 0.00 C ATOM 264 C LEU X 18 4.433 2.229 -9.772 1.00 0.00 C ATOM 265 O LEU X 18 4.629 2.557 -10.942 1.00 0.00 O ATOM 266 CB LEU X 18 5.757 3.342 -7.967 1.00 0.00 C ATOM 267 CG LEU X 18 5.574 3.538 -6.456 1.00 0.00 C ATOM 268 CD1 LEU X 18 6.945 3.552 -5.781 1.00 0.00 C ATOM 269 CD2 LEU X 18 4.862 4.867 -6.187 1.00 0.00 C ATOM 0 H LEU X 18 3.566 2.343 -6.993 1.00 0.00 H new ATOM 0 HA LEU X 18 4.182 4.260 -9.128 1.00 0.00 H new ATOM 0 HB2 LEU X 18 6.304 2.419 -8.156 1.00 0.00 H new ATOM 0 HB3 LEU X 18 6.355 4.156 -8.376 1.00 0.00 H new ATOM 0 HG LEU X 18 4.973 2.721 -6.056 1.00 0.00 H new ATOM 0 HD11 LEU X 18 6.820 3.691 -4.707 1.00 0.00 H new ATOM 0 HD12 LEU X 18 7.452 2.606 -5.968 1.00 0.00 H new ATOM 0 HD13 LEU X 18 7.542 4.369 -6.186 1.00 0.00 H new ATOM 0 HD21 LEU X 18 4.735 5.001 -5.113 1.00 0.00 H new ATOM 0 HD22 LEU X 18 5.459 5.687 -6.587 1.00 0.00 H new ATOM 0 HD23 LEU X 18 3.885 4.861 -6.670 1.00 0.00 H new ATOM 281 N PRO X 19 4.266 0.972 -9.434 1.00 0.00 N ATOM 282 CA PRO X 19 4.302 -0.129 -10.432 1.00 0.00 C ATOM 283 C PRO X 19 2.966 -0.305 -11.149 1.00 0.00 C ATOM 284 O PRO X 19 2.646 -1.393 -11.627 1.00 0.00 O ATOM 285 CB PRO X 19 4.648 -1.357 -9.595 1.00 0.00 C ATOM 286 CG PRO X 19 4.150 -1.066 -8.214 1.00 0.00 C ATOM 287 CD PRO X 19 4.023 0.457 -8.076 1.00 0.00 C ATOM 0 HA PRO X 19 5.018 0.062 -11.231 1.00 0.00 H new ATOM 0 HB2 PRO X 19 4.175 -2.252 -10.000 1.00 0.00 H new ATOM 0 HB3 PRO X 19 5.723 -1.538 -9.593 1.00 0.00 H new ATOM 0 HG2 PRO X 19 3.187 -1.547 -8.045 1.00 0.00 H new ATOM 0 HG3 PRO X 19 4.839 -1.462 -7.468 1.00 0.00 H new ATOM 0 HD2 PRO X 19 3.035 0.742 -7.714 1.00 0.00 H new ATOM 0 HD3 PRO X 19 4.749 0.853 -7.366 1.00 0.00 H new ATOM 295 N VAL X 20 2.197 0.776 -11.222 1.00 0.00 N ATOM 296 CA VAL X 20 0.899 0.743 -11.887 1.00 0.00 C ATOM 297 C VAL X 20 0.971 1.493 -13.213 1.00 0.00 C ATOM 298 O VAL X 20 -0.020 2.060 -13.677 1.00 0.00 O ATOM 299 CB VAL X 20 -0.167 1.375 -10.986 1.00 0.00 C ATOM 300 CG1 VAL X 20 0.176 2.845 -10.740 1.00 0.00 C ATOM 301 CG2 VAL X 20 -1.539 1.276 -11.659 1.00 0.00 C ATOM 0 H VAL X 20 2.449 1.684 -10.830 1.00 0.00 H new ATOM 0 HA VAL X 20 0.629 -0.295 -12.082 1.00 0.00 H new ATOM 0 HB VAL X 20 -0.193 0.844 -10.035 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -0.583 3.293 -10.099 1.00 0.00 H new ATOM 0 HG12 VAL X 20 1.149 2.915 -10.254 1.00 0.00 H new ATOM 0 HG13 VAL X 20 0.207 3.376 -11.692 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -2.294 1.727 -11.015 1.00 0.00 H new ATOM 0 HG22 VAL X 20 -1.515 1.803 -12.613 1.00 0.00 H new ATOM 0 HG23 VAL X 20 -1.786 0.228 -11.829 1.00 0.00 H new ATOM 311 N LYS X 21 2.155 1.489 -13.818 1.00 0.00 N ATOM 312 CA LYS X 21 2.362 2.169 -15.092 1.00 0.00 C ATOM 313 C LYS X 21 3.328 1.375 -15.968 1.00 0.00 C ATOM 314 O LYS X 21 2.947 0.385 -16.592 1.00 0.00 O ATOM 315 CB LYS X 21 2.926 3.573 -14.850 1.00 0.00 C ATOM 316 CG LYS X 21 3.239 4.238 -16.193 1.00 0.00 C ATOM 317 CD LYS X 21 2.812 5.709 -16.150 1.00 0.00 C ATOM 318 CE LYS X 21 3.172 6.390 -17.474 1.00 0.00 C ATOM 319 NZ LYS X 21 3.398 7.845 -17.241 1.00 0.00 N ATOM 0 H LYS X 21 2.984 1.024 -13.448 1.00 0.00 H new ATOM 0 HA LYS X 21 1.402 2.247 -15.603 1.00 0.00 H new ATOM 0 HB2 LYS X 21 2.207 4.174 -14.294 1.00 0.00 H new ATOM 0 HB3 LYS X 21 3.829 3.514 -14.243 1.00 0.00 H new ATOM 0 HG2 LYS X 21 4.305 4.164 -16.407 1.00 0.00 H new ATOM 0 HG3 LYS X 21 2.716 3.720 -16.997 1.00 0.00 H new ATOM 0 HD2 LYS X 21 1.739 5.781 -15.973 1.00 0.00 H new ATOM 0 HD3 LYS X 21 3.307 6.217 -15.322 1.00 0.00 H new ATOM 0 HE2 LYS X 21 4.068 5.935 -17.897 1.00 0.00 H new ATOM 0 HE3 LYS X 21 2.370 6.247 -18.198 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 3.642 8.307 -18.140 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 2.532 8.273 -16.856 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 4.177 7.971 -16.564 1.00 0.00 H new ATOM 333 N ARG X 22 4.580 1.819 -16.007 1.00 0.00 N ATOM 334 CA ARG X 22 5.598 1.147 -16.806 1.00 0.00 C ATOM 335 C ARG X 22 6.992 1.560 -16.343 1.00 0.00 C ATOM 336 O ARG X 22 7.171 2.633 -15.768 1.00 0.00 O ATOM 337 CB ARG X 22 5.419 1.502 -18.284 1.00 0.00 C ATOM 338 CG ARG X 22 5.967 0.370 -19.155 1.00 0.00 C ATOM 339 CD ARG X 22 5.977 0.812 -20.619 1.00 0.00 C ATOM 340 NE ARG X 22 6.177 -0.339 -21.493 1.00 0.00 N ATOM 341 CZ ARG X 22 6.025 -0.239 -22.809 1.00 0.00 C ATOM 342 NH1 ARG X 22 6.211 -1.285 -23.568 1.00 0.00 N ATOM 343 NH2 ARG X 22 5.689 0.903 -23.345 1.00 0.00 N ATOM 0 H ARG X 22 4.913 2.637 -15.497 1.00 0.00 H new ATOM 0 HA ARG X 22 5.488 0.070 -16.678 1.00 0.00 H new ATOM 0 HB2 ARG X 22 4.364 1.665 -18.504 1.00 0.00 H new ATOM 0 HB3 ARG X 22 5.939 2.433 -18.510 1.00 0.00 H new ATOM 0 HG2 ARG X 22 6.976 0.107 -18.836 1.00 0.00 H new ATOM 0 HG3 ARG X 22 5.353 -0.523 -19.038 1.00 0.00 H new ATOM 0 HD2 ARG X 22 5.036 1.304 -20.864 1.00 0.00 H new ATOM 0 HD3 ARG X 22 6.770 1.542 -20.780 1.00 0.00 H new ATOM 0 HE ARG X 22 6.438 -1.237 -21.086 1.00 0.00 H new ATOM 0 HH11 ARG X 22 6.473 -2.178 -23.150 1.00 0.00 H new ATOM 0 HH12 ARG X 22 6.094 -1.209 -24.578 1.00 0.00 H new ATOM 0 HH21 ARG X 22 5.543 1.721 -22.753 1.00 0.00 H new ATOM 0 HH22 ARG X 22 5.573 0.978 -24.356 1.00 0.00 H new ATOM 357 N ARG X 23 7.975 0.705 -16.597 1.00 0.00 N ATOM 358 CA ARG X 23 9.348 0.998 -16.200 1.00 0.00 C ATOM 359 C ARG X 23 10.081 1.735 -17.314 1.00 0.00 C ATOM 360 O ARG X 23 10.573 2.847 -17.119 1.00 0.00 O ATOM 361 CB ARG X 23 10.086 -0.301 -15.873 1.00 0.00 C ATOM 362 CG ARG X 23 9.948 -0.604 -14.379 1.00 0.00 C ATOM 363 CD ARG X 23 8.466 -0.690 -14.011 1.00 0.00 C ATOM 364 NE ARG X 23 7.971 0.618 -13.599 1.00 0.00 N ATOM 365 CZ ARG X 23 8.187 1.081 -12.372 1.00 0.00 C ATOM 366 NH1 ARG X 23 7.733 2.254 -12.027 1.00 0.00 N ATOM 367 NH2 ARG X 23 8.854 0.360 -11.512 1.00 0.00 N ATOM 0 H ARG X 23 7.850 -0.189 -17.072 1.00 0.00 H new ATOM 0 HA ARG X 23 9.323 1.633 -15.315 1.00 0.00 H new ATOM 0 HB2 ARG X 23 9.676 -1.122 -16.461 1.00 0.00 H new ATOM 0 HB3 ARG X 23 11.139 -0.211 -16.141 1.00 0.00 H new ATOM 0 HG2 ARG X 23 10.448 -1.542 -14.140 1.00 0.00 H new ATOM 0 HG3 ARG X 23 10.435 0.175 -13.792 1.00 0.00 H new ATOM 0 HD2 ARG X 23 7.893 -1.051 -14.865 1.00 0.00 H new ATOM 0 HD3 ARG X 23 8.325 -1.410 -13.205 1.00 0.00 H new ATOM 0 HE ARG X 23 7.449 1.188 -14.265 1.00 0.00 H new ATOM 0 HH11 ARG X 23 7.212 2.817 -12.699 1.00 0.00 H new ATOM 0 HH12 ARG X 23 7.899 2.608 -11.085 1.00 0.00 H new ATOM 0 HH21 ARG X 23 9.209 -0.557 -11.782 1.00 0.00 H new ATOM 0 HH22 ARG X 23 9.020 0.714 -10.570 1.00 0.00 H new ATOM 381 N ALA X 24 10.149 1.110 -18.485 1.00 0.00 N ATOM 382 CA ALA X 24 10.824 1.719 -19.626 1.00 0.00 C ATOM 383 C ALA X 24 9.924 2.753 -20.293 1.00 0.00 C ATOM 384 O ALA X 24 9.656 3.814 -19.729 1.00 0.00 O ATOM 385 CB ALA X 24 11.206 0.641 -20.641 1.00 0.00 C ATOM 0 H ALA X 24 9.749 0.190 -18.668 1.00 0.00 H new ATOM 0 HA ALA X 24 11.725 2.217 -19.268 1.00 0.00 H new ATOM 0 HB1 ALA X 24 11.710 1.103 -21.490 1.00 0.00 H new ATOM 0 HB2 ALA X 24 11.875 -0.080 -20.171 1.00 0.00 H new ATOM 0 HB3 ALA X 24 10.307 0.131 -20.986 1.00 0.00 H new TER 391 ALA X 24