USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 THR OG1 : rot 100:sc= 0.249 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.223 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -135:sc= 0.871 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.709 -6.616 -3.931 1.00 0.00 N ATOM 2 CA GLY A 1 -14.256 -6.353 -4.121 1.00 0.00 C ATOM 3 C GLY A 1 -13.517 -6.211 -2.806 1.00 0.00 C ATOM 4 O GLY A 1 -13.737 -5.253 -2.062 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.170 -6.705 -4.859 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.835 -7.499 -3.396 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.139 -5.828 -3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.815 -7.167 -4.696 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.128 -5.443 -4.707 1.00 0.00 H new ATOM 10 N VAL A 2 -12.636 -7.164 -2.516 1.00 0.00 N ATOM 11 CA VAL A 2 -11.863 -7.139 -1.281 1.00 0.00 C ATOM 12 C VAL A 2 -10.423 -7.583 -1.524 1.00 0.00 C ATOM 13 O VAL A 2 -10.177 -8.633 -2.119 1.00 0.00 O ATOM 14 CB VAL A 2 -12.498 -8.042 -0.204 1.00 0.00 C ATOM 15 CG1 VAL A 2 -12.543 -9.489 -0.673 1.00 0.00 C ATOM 16 CG2 VAL A 2 -11.742 -7.921 1.111 1.00 0.00 C ATOM 0 H VAL A 2 -12.441 -7.962 -3.120 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.864 -6.109 -0.925 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.522 -7.709 -0.038 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.995 -10.109 0.102 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.137 -9.558 -1.585 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.530 -9.838 -0.873 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.205 -8.566 1.858 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.705 -8.223 0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.773 -6.887 1.455 1.00 0.00 H new ATOM 26 N VAL A 3 -9.474 -6.776 -1.062 1.00 0.00 N ATOM 27 CA VAL A 3 -8.059 -7.086 -1.226 1.00 0.00 C ATOM 28 C VAL A 3 -7.392 -7.323 0.127 1.00 0.00 C ATOM 29 O VAL A 3 -8.059 -7.339 1.163 1.00 0.00 O ATOM 30 CB VAL A 3 -7.321 -5.951 -1.967 1.00 0.00 C ATOM 31 CG1 VAL A 3 -7.960 -5.699 -3.324 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.309 -4.681 -1.131 1.00 0.00 C ATOM 0 H VAL A 3 -9.660 -5.902 -0.571 1.00 0.00 H new ATOM 0 HA VAL A 3 -7.995 -7.997 -1.822 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.288 -6.259 -2.127 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.428 -4.896 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.908 -6.607 -3.925 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.003 -5.413 -3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.784 -3.894 -1.672 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.334 -4.365 -0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.801 -4.872 -0.186 1.00 0.00 H new ATOM 42 N ARG A 4 -6.077 -7.509 0.112 1.00 0.00 N ATOM 43 CA ARG A 4 -5.326 -7.740 1.339 1.00 0.00 C ATOM 44 C ARG A 4 -4.002 -6.983 1.315 1.00 0.00 C ATOM 45 O ARG A 4 -3.619 -6.417 0.292 1.00 0.00 O ATOM 46 CB ARG A 4 -5.069 -9.236 1.537 1.00 0.00 C ATOM 47 CG ARG A 4 -4.205 -9.861 0.452 1.00 0.00 C ATOM 48 CD ARG A 4 -5.023 -10.241 -0.772 1.00 0.00 C ATOM 49 NE ARG A 4 -4.205 -10.873 -1.803 1.00 0.00 N ATOM 50 CZ ARG A 4 -4.694 -11.381 -2.931 1.00 0.00 C ATOM 51 NH1 ARG A 4 -5.997 -11.333 -3.178 1.00 0.00 N ATOM 52 NH2 ARG A 4 -3.879 -11.939 -3.816 1.00 0.00 N ATOM 0 H ARG A 4 -5.510 -7.504 -0.736 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.922 -7.371 2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.588 -9.387 2.503 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.025 -9.758 1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.422 -9.160 0.163 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.709 -10.748 0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.823 -10.920 -0.477 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.497 -9.349 -1.182 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.198 -10.928 -1.649 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.629 -10.905 -2.501 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.367 -11.724 -4.045 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.877 -11.979 -3.632 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.255 -12.328 -4.681 1.00 0.00 H new ATOM 66 N GLN A 5 -3.308 -6.978 2.448 1.00 0.00 N ATOM 67 CA GLN A 5 -2.029 -6.287 2.556 1.00 0.00 C ATOM 68 C GLN A 5 -0.870 -7.227 2.241 1.00 0.00 C ATOM 69 O GLN A 5 -1.057 -8.436 2.102 1.00 0.00 O ATOM 70 CB GLN A 5 -1.858 -5.704 3.959 1.00 0.00 C ATOM 71 CG GLN A 5 -1.840 -6.756 5.057 1.00 0.00 C ATOM 72 CD GLN A 5 -1.673 -6.155 6.438 1.00 0.00 C ATOM 73 OE1 GLN A 5 -2.652 -5.821 7.105 1.00 0.00 O ATOM 74 NE2 GLN A 5 -0.427 -6.014 6.875 1.00 0.00 N ATOM 0 H GLN A 5 -3.610 -7.444 3.304 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.023 -5.476 1.828 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.929 -5.136 3.996 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.669 -5.002 4.153 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.768 -7.327 5.023 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.027 -7.458 4.869 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.355 -6.305 6.288 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.252 -5.615 7.797 1.00 0.00 H new ATOM 83 N TRP A 6 0.327 -6.662 2.130 1.00 0.00 N ATOM 84 CA TRP A 6 1.520 -7.444 1.833 1.00 0.00 C ATOM 85 C TRP A 6 2.777 -6.593 2.007 1.00 0.00 C ATOM 86 O TRP A 6 2.725 -5.512 2.594 1.00 0.00 O ATOM 87 CB TRP A 6 1.442 -8.005 0.408 1.00 0.00 C ATOM 88 CG TRP A 6 1.577 -6.961 -0.658 1.00 0.00 C ATOM 89 CD1 TRP A 6 0.977 -5.735 -0.683 1.00 0.00 C ATOM 90 CD2 TRP A 6 2.355 -7.051 -1.856 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.337 -5.057 -1.822 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.182 -5.844 -2.560 1.00 0.00 C ATOM 93 CE3 TRP A 6 3.184 -8.036 -2.402 1.00 0.00 C ATOM 94 CZ2 TRP A 6 2.807 -5.597 -3.779 1.00 0.00 C ATOM 95 CZ3 TRP A 6 3.803 -7.789 -3.614 1.00 0.00 C ATOM 96 CH2 TRP A 6 3.612 -6.578 -4.290 1.00 0.00 C ATOM 0 H TRP A 6 0.496 -5.662 2.242 1.00 0.00 H new ATOM 0 HA TRP A 6 1.574 -8.277 2.533 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.227 -8.750 0.277 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.490 -8.520 0.281 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.316 -5.354 0.081 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.026 -4.120 -2.077 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.338 -8.973 -1.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.662 -4.664 -4.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.444 -8.543 -4.046 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.110 -6.415 -5.234 1.00 0.00 H new ATOM 107 N SER A 7 3.902 -7.084 1.497 1.00 0.00 N ATOM 108 CA SER A 7 5.166 -6.362 1.602 1.00 0.00 C ATOM 109 C SER A 7 5.370 -5.433 0.406 1.00 0.00 C ATOM 110 O SER A 7 6.450 -5.392 -0.184 1.00 0.00 O ATOM 111 CB SER A 7 6.330 -7.351 1.699 1.00 0.00 C ATOM 112 OG SER A 7 6.199 -8.183 2.838 1.00 0.00 O ATOM 0 H SER A 7 3.965 -7.977 1.008 1.00 0.00 H new ATOM 0 HA SER A 7 5.134 -5.753 2.506 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.366 -7.965 0.799 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.272 -6.805 1.750 1.00 0.00 H new ATOM 0 HG SER A 7 6.954 -8.807 2.876 1.00 0.00 H new ATOM 118 N GLY A 8 4.329 -4.681 0.059 1.00 0.00 N ATOM 119 CA GLY A 8 4.419 -3.763 -1.061 1.00 0.00 C ATOM 120 C GLY A 8 4.297 -2.314 -0.637 1.00 0.00 C ATOM 121 O GLY A 8 3.816 -1.474 -1.399 1.00 0.00 O ATOM 0 H GLY A 8 3.426 -4.692 0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.371 -3.910 -1.571 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.633 -3.995 -1.780 1.00 0.00 H new ATOM 125 N TYR A 9 4.733 -2.019 0.583 1.00 0.00 N ATOM 126 CA TYR A 9 4.673 -0.659 1.109 1.00 0.00 C ATOM 127 C TYR A 9 6.001 0.060 0.900 1.00 0.00 C ATOM 128 O TYR A 9 7.055 -0.435 1.299 1.00 0.00 O ATOM 129 CB TYR A 9 4.317 -0.681 2.597 1.00 0.00 C ATOM 130 CG TYR A 9 4.214 0.695 3.215 1.00 0.00 C ATOM 131 CD1 TYR A 9 3.042 1.435 3.120 1.00 0.00 C ATOM 132 CD2 TYR A 9 5.290 1.256 3.893 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.945 2.693 3.684 1.00 0.00 C ATOM 134 CE2 TYR A 9 5.199 2.512 4.460 1.00 0.00 C ATOM 135 CZ TYR A 9 4.026 3.227 4.352 1.00 0.00 C ATOM 136 OH TYR A 9 3.933 4.479 4.915 1.00 0.00 O ATOM 0 H TYR A 9 5.132 -2.703 1.226 1.00 0.00 H new ATOM 0 HA TYR A 9 3.898 -0.117 0.567 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.368 -1.201 2.727 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.071 -1.256 3.134 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.193 1.020 2.597 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.212 0.701 3.978 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.026 3.255 3.602 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.044 2.932 4.986 1.00 0.00 H new ATOM 0 HH TYR A 9 4.782 4.706 5.349 1.00 0.00 H new ATOM 146 N ASP A 10 5.941 1.229 0.274 1.00 0.00 N ATOM 147 CA ASP A 10 7.141 2.015 0.012 1.00 0.00 C ATOM 148 C ASP A 10 7.211 3.238 0.927 1.00 0.00 C ATOM 149 O ASP A 10 6.507 4.227 0.710 1.00 0.00 O ATOM 150 CB ASP A 10 7.173 2.456 -1.452 1.00 0.00 C ATOM 151 CG ASP A 10 7.266 1.283 -2.408 1.00 0.00 C ATOM 152 OD1 ASP A 10 8.400 0.854 -2.711 1.00 0.00 O ATOM 153 OD2 ASP A 10 6.207 0.793 -2.851 1.00 0.00 O ATOM 0 H ASP A 10 5.076 1.653 -0.061 1.00 0.00 H new ATOM 0 HA ASP A 10 8.007 1.386 0.217 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.275 3.032 -1.675 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.024 3.118 -1.610 1.00 0.00 H new ATOM 158 N PRO A 11 8.063 3.188 1.968 1.00 0.00 N ATOM 159 CA PRO A 11 8.217 4.300 2.910 1.00 0.00 C ATOM 160 C PRO A 11 8.787 5.536 2.231 1.00 0.00 C ATOM 161 O PRO A 11 8.384 6.662 2.522 1.00 0.00 O ATOM 162 CB PRO A 11 9.205 3.767 3.957 1.00 0.00 C ATOM 163 CG PRO A 11 9.283 2.296 3.741 1.00 0.00 C ATOM 164 CD PRO A 11 8.942 2.057 2.300 1.00 0.00 C ATOM 0 HA PRO A 11 7.262 4.607 3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.185 4.230 3.840 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.863 3.995 4.967 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.281 1.923 3.970 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.588 1.771 4.396 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.833 2.043 1.673 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.438 1.101 2.159 1.00 0.00 H new ATOM 172 N ARG A 12 9.729 5.313 1.322 1.00 0.00 N ATOM 173 CA ARG A 12 10.363 6.403 0.587 1.00 0.00 C ATOM 174 C ARG A 12 9.322 7.298 -0.077 1.00 0.00 C ATOM 175 O ARG A 12 9.549 8.493 -0.267 1.00 0.00 O ATOM 176 CB ARG A 12 11.319 5.843 -0.468 1.00 0.00 C ATOM 177 CG ARG A 12 12.447 5.007 0.114 1.00 0.00 C ATOM 178 CD ARG A 12 13.333 4.428 -0.977 1.00 0.00 C ATOM 179 NE ARG A 12 12.590 3.553 -1.880 1.00 0.00 N ATOM 180 CZ ARG A 12 13.160 2.776 -2.797 1.00 0.00 C ATOM 181 NH1 ARG A 12 14.480 2.763 -2.936 1.00 0.00 N ATOM 182 NH2 ARG A 12 12.409 2.011 -3.577 1.00 0.00 N ATOM 0 H ARG A 12 10.072 4.385 1.075 1.00 0.00 H new ATOM 0 HA ARG A 12 10.927 7.006 1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.753 5.234 -1.172 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.746 6.670 -1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.048 5.622 0.784 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.029 4.197 0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.782 5.240 -1.548 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.150 3.869 -0.521 1.00 0.00 H new ATOM 0 HE ARG A 12 11.573 3.537 -1.803 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.062 3.350 -2.338 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.913 2.166 -3.640 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.394 2.018 -3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.846 1.415 -4.280 1.00 0.00 H new ATOM 196 N THR A 13 8.177 6.717 -0.430 1.00 0.00 N ATOM 197 CA THR A 13 7.106 7.472 -1.072 1.00 0.00 C ATOM 198 C THR A 13 5.822 7.442 -0.248 1.00 0.00 C ATOM 199 O THR A 13 4.761 7.851 -0.721 1.00 0.00 O ATOM 200 CB THR A 13 6.809 6.941 -2.486 1.00 0.00 C ATOM 201 OG1 THR A 13 6.403 5.568 -2.418 1.00 0.00 O ATOM 202 CG2 THR A 13 8.032 7.070 -3.381 1.00 0.00 C ATOM 0 H THR A 13 7.969 5.729 -0.282 1.00 0.00 H new ATOM 0 HA THR A 13 7.457 8.502 -1.144 1.00 0.00 H new ATOM 0 HB THR A 13 6.003 7.538 -2.913 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.426 5.512 -2.476 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.798 6.688 -4.375 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.321 8.119 -3.454 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.856 6.496 -2.957 1.00 0.00 H new ATOM 210 N GLY A 14 5.929 6.961 0.984 1.00 0.00 N ATOM 211 CA GLY A 14 4.776 6.888 1.869 1.00 0.00 C ATOM 212 C GLY A 14 3.533 6.346 1.187 1.00 0.00 C ATOM 213 O GLY A 14 2.414 6.694 1.561 1.00 0.00 O ATOM 0 H GLY A 14 6.799 6.617 1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.020 6.255 2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.563 7.883 2.261 1.00 0.00 H new ATOM 217 N THR A 15 3.728 5.494 0.185 1.00 0.00 N ATOM 218 CA THR A 15 2.608 4.909 -0.544 1.00 0.00 C ATOM 219 C THR A 15 2.936 3.500 -1.020 1.00 0.00 C ATOM 220 O THR A 15 4.103 3.146 -1.191 1.00 0.00 O ATOM 221 CB THR A 15 2.219 5.771 -1.760 1.00 0.00 C ATOM 222 OG1 THR A 15 3.340 5.910 -2.642 1.00 0.00 O ATOM 223 CG2 THR A 15 1.740 7.146 -1.317 1.00 0.00 C ATOM 0 H THR A 15 4.647 5.194 -0.140 1.00 0.00 H new ATOM 0 HA THR A 15 1.767 4.868 0.149 1.00 0.00 H new ATOM 0 HB THR A 15 1.405 5.272 -2.286 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.084 6.458 -3.413 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.471 7.737 -2.192 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.869 7.037 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.537 7.650 -0.770 1.00 0.00 H new ATOM 231 N TRP A 16 1.899 2.697 -1.232 1.00 0.00 N ATOM 232 CA TRP A 16 2.074 1.325 -1.691 1.00 0.00 C ATOM 233 C TRP A 16 2.578 1.295 -3.131 1.00 0.00 C ATOM 234 O TRP A 16 2.843 2.338 -3.728 1.00 0.00 O ATOM 235 CB TRP A 16 0.754 0.560 -1.582 1.00 0.00 C ATOM 236 CG TRP A 16 0.224 0.483 -0.183 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.611 1.375 0.426 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.496 -0.538 0.783 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.877 0.970 1.712 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.209 -0.203 1.954 1.00 0.00 C ATOM 241 CE3 TRP A 16 1.265 -1.705 0.772 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.166 -0.990 3.102 1.00 0.00 C ATOM 243 CZ3 TRP A 16 1.306 -2.487 1.911 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.594 -2.126 3.062 1.00 0.00 C ATOM 0 H TRP A 16 0.927 2.974 -1.093 1.00 0.00 H new ATOM 0 HA TRP A 16 2.818 0.844 -1.056 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.011 1.041 -2.218 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.896 -0.451 -1.965 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -1.005 2.268 -0.035 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.474 1.461 2.378 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.817 -1.991 -0.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.713 -0.713 3.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.897 -3.391 1.914 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.646 -2.758 3.936 1.00 0.00 H new ATOM 255 N ARG A 17 2.711 0.092 -3.683 1.00 0.00 N ATOM 256 CA ARG A 17 3.187 -0.071 -5.052 1.00 0.00 C ATOM 257 C ARG A 17 2.066 0.167 -6.058 1.00 0.00 C ATOM 258 O ARG A 17 1.995 1.225 -6.683 1.00 0.00 O ATOM 259 CB ARG A 17 3.783 -1.468 -5.245 1.00 0.00 C ATOM 260 CG ARG A 17 5.116 -1.662 -4.540 1.00 0.00 C ATOM 261 CD ARG A 17 6.200 -0.788 -5.148 1.00 0.00 C ATOM 262 NE ARG A 17 7.500 -1.008 -4.521 1.00 0.00 N ATOM 263 CZ ARG A 17 8.652 -0.577 -5.030 1.00 0.00 C ATOM 264 NH1 ARG A 17 8.669 0.097 -6.173 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.790 -0.822 -4.395 1.00 0.00 N ATOM 0 H ARG A 17 2.496 -0.782 -3.204 1.00 0.00 H new ATOM 0 HA ARG A 17 3.963 0.673 -5.229 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.075 -2.210 -4.877 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.914 -1.654 -6.311 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.007 -1.425 -3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.413 -2.709 -4.603 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.274 -0.993 -6.216 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.921 0.260 -5.044 1.00 0.00 H new ATOM 0 HE ARG A 17 7.527 -1.522 -3.641 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.797 0.287 -6.666 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.555 0.425 -6.559 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.783 -1.341 -3.517 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.673 -0.492 -4.785 1.00 0.00 H new ATOM 279 N SER A 18 1.193 -0.822 -6.210 1.00 0.00 N ATOM 280 CA SER A 18 0.076 -0.717 -7.143 1.00 0.00 C ATOM 281 C SER A 18 -0.908 -1.869 -6.957 1.00 0.00 C ATOM 282 O SER A 18 -2.122 -1.674 -7.005 1.00 0.00 O ATOM 283 CB SER A 18 0.590 -0.698 -8.585 1.00 0.00 C ATOM 284 OG SER A 18 -0.480 -0.571 -9.506 1.00 0.00 O ATOM 0 H SER A 18 1.236 -1.705 -5.700 1.00 0.00 H new ATOM 0 HA SER A 18 -0.447 0.216 -6.936 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.286 0.130 -8.715 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.143 -1.615 -8.789 1.00 0.00 H new ATOM 0 HG SER A 18 -0.126 -0.560 -10.420 1.00 0.00 H new ATOM 290 N SER A 19 -0.375 -3.069 -6.744 1.00 0.00 N ATOM 291 CA SER A 19 -1.206 -4.255 -6.551 1.00 0.00 C ATOM 292 C SER A 19 -2.267 -4.014 -5.481 1.00 0.00 C ATOM 293 O SER A 19 -3.364 -4.568 -5.541 1.00 0.00 O ATOM 294 CB SER A 19 -0.339 -5.454 -6.164 1.00 0.00 C ATOM 295 OG SER A 19 0.364 -5.207 -4.960 1.00 0.00 O ATOM 0 H SER A 19 0.629 -3.246 -6.701 1.00 0.00 H new ATOM 0 HA SER A 19 -1.711 -4.468 -7.493 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.966 -6.338 -6.048 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.369 -5.668 -6.965 1.00 0.00 H new ATOM 0 HG SER A 19 1.296 -5.494 -5.060 1.00 0.00 H new ATOM 301 N ILE A 20 -1.930 -3.182 -4.499 1.00 0.00 N ATOM 302 CA ILE A 20 -2.852 -2.865 -3.415 1.00 0.00 C ATOM 303 C ILE A 20 -3.198 -1.381 -3.414 1.00 0.00 C ATOM 304 O ILE A 20 -2.449 -0.559 -3.942 1.00 0.00 O ATOM 305 CB ILE A 20 -2.264 -3.250 -2.043 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.834 -4.720 -2.040 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.273 -2.990 -0.934 1.00 0.00 C ATOM 308 CD1 ILE A 20 -2.949 -5.675 -2.405 1.00 0.00 C ATOM 0 H ILE A 20 -1.025 -2.716 -4.433 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.757 -3.448 -3.584 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.386 -2.630 -1.860 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.010 -4.851 -2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.455 -4.978 -1.051 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.838 -3.268 0.026 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.535 -1.932 -0.921 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.170 -3.583 -1.112 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.574 -6.698 -2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.765 -5.572 -1.689 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.313 -5.444 -3.406 1.00 0.00 H new ATOM 320 N ALA A 21 -4.339 -1.042 -2.819 1.00 0.00 N ATOM 321 CA ALA A 21 -4.781 0.346 -2.748 1.00 0.00 C ATOM 322 C ALA A 21 -3.706 1.237 -2.137 1.00 0.00 C ATOM 323 O ALA A 21 -3.391 1.123 -0.952 1.00 0.00 O ATOM 324 CB ALA A 21 -6.070 0.448 -1.949 1.00 0.00 C ATOM 0 H ALA A 21 -4.973 -1.710 -2.380 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.967 0.693 -3.764 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.389 1.489 -1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.845 -0.148 -2.431 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.902 0.076 -0.938 1.00 0.00 H new ATOM 330 N TYR A 22 -3.144 2.121 -2.954 1.00 0.00 N ATOM 331 CA TYR A 22 -2.100 3.028 -2.497 1.00 0.00 C ATOM 332 C TYR A 22 -2.641 4.006 -1.459 1.00 0.00 C ATOM 333 O TYR A 22 -3.828 4.332 -1.457 1.00 0.00 O ATOM 334 CB TYR A 22 -1.511 3.798 -3.679 1.00 0.00 C ATOM 335 CG TYR A 22 -2.496 4.734 -4.343 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.377 4.273 -5.313 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.544 6.078 -3.998 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.280 5.126 -5.920 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.442 6.937 -4.600 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.309 6.457 -5.560 1.00 0.00 C ATOM 341 OH TYR A 22 -5.204 7.309 -6.162 1.00 0.00 O ATOM 0 H TYR A 22 -3.395 2.228 -3.937 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.315 2.431 -2.032 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.651 4.373 -3.335 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.143 3.087 -4.418 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.356 3.231 -5.598 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.868 6.458 -3.246 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.959 4.752 -6.672 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.466 7.980 -4.321 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.095 8.211 -5.794 1.00 0.00 H new ATOM 351 N GLY A 23 -1.762 4.468 -0.578 1.00 0.00 N ATOM 352 CA GLY A 23 -2.168 5.407 0.451 1.00 0.00 C ATOM 353 C GLY A 23 -3.237 4.839 1.363 1.00 0.00 C ATOM 354 O GLY A 23 -4.290 5.450 1.550 1.00 0.00 O ATOM 0 H GLY A 23 -0.776 4.209 -0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.299 5.688 1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.541 6.317 -0.018 1.00 0.00 H new ATOM 358 N GLY A 24 -2.969 3.667 1.931 1.00 0.00 N ATOM 359 CA GLY A 24 -3.926 3.040 2.821 1.00 0.00 C ATOM 360 C GLY A 24 -4.084 1.556 2.549 1.00 0.00 C ATOM 361 O GLY A 24 -4.585 1.161 1.497 1.00 0.00 O ATOM 0 H GLY A 24 -2.106 3.142 1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.607 3.185 3.853 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.893 3.531 2.714 1.00 0.00 H new ATOM 365 N GLY A 25 -3.657 0.734 3.502 1.00 0.00 N ATOM 366 CA GLY A 25 -3.762 -0.705 3.344 1.00 0.00 C ATOM 367 C GLY A 25 -3.872 -1.428 4.670 1.00 0.00 C ATOM 368 O GLY A 25 -3.418 -2.588 4.754 1.00 0.00 O ATOM 369 OXT GLY A 25 -4.413 -0.835 5.627 1.00 0.00 O ATOM 0 H GLY A 25 -3.240 1.039 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.635 -0.937 2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.889 -1.073 2.805 1.00 0.00 H new TER 373 GLY A 25