USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 GLN : amide:sc= -1.74 X(o=-1.7,f=-1.6) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN :FLIP amide:sc= -1.72 F(o=-2.3,f=-1.7) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.117 F(o=-1.2,f=-0.12) USER MOD Single : A 10 SER OG : rot 66:sc= 1.18 USER MOD Single : A 13 ASN : amide:sc= -4.24! C(o=-4.2!,f=-9.6!) USER MOD Single : A 25 ASN :FLIP amide:sc= -4 F(o=-7.3!,f=-4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 7.333 6.799 6.256 1.00 0.00 N ATOM 2 CA GLN A 1 7.566 5.342 6.080 1.00 0.00 C ATOM 3 C GLN A 1 6.296 4.544 6.354 1.00 0.00 C ATOM 4 O GLN A 1 6.124 3.982 7.436 1.00 0.00 O ATOM 5 CB GLN A 1 8.678 4.908 7.037 1.00 0.00 C ATOM 6 CG GLN A 1 9.070 3.446 6.891 1.00 0.00 C ATOM 7 CD GLN A 1 8.427 2.563 7.942 1.00 0.00 C ATOM 8 OE1 GLN A 1 8.404 2.903 9.126 1.00 0.00 O ATOM 9 NE2 GLN A 1 7.900 1.421 7.514 1.00 0.00 N ATOM 0 H1 GLN A 1 8.214 7.317 6.063 1.00 0.00 H new ATOM 0 H2 GLN A 1 6.594 7.115 5.596 1.00 0.00 H new ATOM 0 H3 GLN A 1 7.028 6.986 7.232 1.00 0.00 H new ATOM 0 HA GLN A 1 7.860 5.148 5.048 1.00 0.00 H new ATOM 0 HB2 GLN A 1 9.557 5.530 6.866 1.00 0.00 H new ATOM 0 HB3 GLN A 1 8.355 5.088 8.062 1.00 0.00 H new ATOM 0 HG2 GLN A 1 8.783 3.094 5.900 1.00 0.00 H new ATOM 0 HG3 GLN A 1 10.154 3.356 6.959 1.00 0.00 H new ATOM 0 HE21 GLN A 1 7.942 1.180 6.524 1.00 0.00 H new ATOM 0 HE22 GLN A 1 7.454 0.786 8.176 1.00 0.00 H new ATOM 20 N LEU A 2 5.408 4.496 5.365 1.00 0.00 N ATOM 21 CA LEU A 2 4.154 3.767 5.499 1.00 0.00 C ATOM 22 C LEU A 2 4.191 2.469 4.698 1.00 0.00 C ATOM 23 O LEU A 2 3.299 2.198 3.892 1.00 0.00 O ATOM 24 CB LEU A 2 2.982 4.636 5.036 1.00 0.00 C ATOM 25 CG LEU A 2 3.252 5.472 3.783 1.00 0.00 C ATOM 26 CD1 LEU A 2 2.009 5.545 2.910 1.00 0.00 C ATOM 27 CD2 LEU A 2 3.720 6.868 4.166 1.00 0.00 C ATOM 0 H LEU A 2 5.535 4.954 4.462 1.00 0.00 H new ATOM 0 HA LEU A 2 4.017 3.518 6.551 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.124 3.991 4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.703 5.307 5.849 1.00 0.00 H new ATOM 0 HG LEU A 2 4.043 4.988 3.210 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.221 6.144 2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.718 4.539 2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.196 6.004 3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.908 7.449 3.263 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.950 7.360 4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.638 6.797 4.749 1.00 0.00 H new ATOM 39 N CYS A 3 5.228 1.669 4.923 1.00 0.00 N ATOM 40 CA CYS A 3 5.380 0.398 4.222 1.00 0.00 C ATOM 41 C CYS A 3 4.340 -0.611 4.699 1.00 0.00 C ATOM 42 O CYS A 3 4.675 -1.619 5.323 1.00 0.00 O ATOM 43 CB CYS A 3 6.789 -0.158 4.428 1.00 0.00 C ATOM 44 SG CYS A 3 7.475 -1.001 2.964 1.00 0.00 S ATOM 0 H CYS A 3 5.976 1.878 5.585 1.00 0.00 H new ATOM 0 HA CYS A 3 5.224 0.575 3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.454 0.659 4.709 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.774 -0.858 5.264 1.00 0.00 H new ATOM 49 N LEU A 4 3.077 -0.331 4.402 1.00 0.00 N ATOM 50 CA LEU A 4 1.981 -1.207 4.797 1.00 0.00 C ATOM 51 C LEU A 4 2.023 -2.516 4.019 1.00 0.00 C ATOM 52 O LEU A 4 1.440 -2.622 2.942 1.00 0.00 O ATOM 53 CB LEU A 4 0.641 -0.507 4.562 1.00 0.00 C ATOM 54 CG LEU A 4 -0.167 -0.216 5.829 1.00 0.00 C ATOM 55 CD1 LEU A 4 -0.291 1.284 6.055 1.00 0.00 C ATOM 56 CD2 LEU A 4 -1.542 -0.859 5.740 1.00 0.00 C ATOM 0 H LEU A 4 2.786 0.500 3.887 1.00 0.00 H new ATOM 0 HA LEU A 4 2.090 -1.433 5.858 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.825 0.433 4.043 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.037 -1.125 3.898 1.00 0.00 H new ATOM 0 HG LEU A 4 0.361 -0.646 6.680 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.869 1.469 6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.703 1.719 6.163 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.796 1.740 5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.104 -0.643 6.648 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.076 -0.458 4.879 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.433 -1.938 5.629 1.00 0.00 H new ATOM 68 N GLN A 5 2.715 -3.513 4.572 1.00 0.00 N ATOM 69 CA GLN A 5 2.842 -4.824 3.928 1.00 0.00 C ATOM 70 C GLN A 5 1.620 -5.158 3.075 1.00 0.00 C ATOM 71 O GLN A 5 0.493 -5.198 3.571 1.00 0.00 O ATOM 72 CB GLN A 5 3.057 -5.912 4.980 1.00 0.00 C ATOM 73 CG GLN A 5 4.505 -6.350 5.106 1.00 0.00 C ATOM 74 CD GLN A 5 5.109 -6.766 3.778 1.00 0.00 C ATOM 75 OE1 GLN A 5 6.223 -6.142 3.414 1.00 0.00 O flip ATOM 76 NE2 GLN A 5 4.581 -7.639 3.089 1.00 0.00 N flip ATOM 0 H GLN A 5 3.198 -3.438 5.467 1.00 0.00 H new ATOM 0 HA GLN A 5 3.708 -4.782 3.268 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.710 -5.546 5.946 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.444 -6.777 4.728 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.092 -5.534 5.527 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.569 -7.183 5.806 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.725 -8.092 3.408 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.000 -7.909 2.199 1.00 0.00 H new ATOM 85 N CYS A 6 1.855 -5.389 1.788 1.00 0.00 N ATOM 86 CA CYS A 6 0.775 -5.711 0.860 1.00 0.00 C ATOM 87 C CYS A 6 0.832 -7.175 0.444 1.00 0.00 C ATOM 88 O CYS A 6 1.728 -7.914 0.855 1.00 0.00 O ATOM 89 CB CYS A 6 0.849 -4.810 -0.375 1.00 0.00 C ATOM 90 SG CYS A 6 2.356 -5.030 -1.373 1.00 0.00 S ATOM 0 H CYS A 6 2.782 -5.360 1.363 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.172 -5.537 1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.020 -5.003 -1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.787 -3.770 -0.056 1.00 0.00 H new ATOM 95 N ARG A 7 -0.132 -7.595 -0.370 1.00 0.00 N ATOM 96 CA ARG A 7 -0.187 -8.978 -0.832 1.00 0.00 C ATOM 97 C ARG A 7 -0.467 -9.056 -2.330 1.00 0.00 C ATOM 98 O ARG A 7 0.164 -9.832 -3.048 1.00 0.00 O ATOM 99 CB ARG A 7 -1.257 -9.751 -0.061 1.00 0.00 C ATOM 100 CG ARG A 7 -0.760 -10.335 1.250 1.00 0.00 C ATOM 101 CD ARG A 7 -1.887 -10.991 2.032 1.00 0.00 C ATOM 102 NE ARG A 7 -2.433 -10.102 3.055 1.00 0.00 N ATOM 103 CZ ARG A 7 -1.797 -9.787 4.181 1.00 0.00 C ATOM 104 NH1 ARG A 7 -0.594 -10.286 4.433 1.00 0.00 N ATOM 105 NH2 ARG A 7 -2.367 -8.971 5.058 1.00 0.00 N ATOM 0 H ARG A 7 -0.882 -7.001 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 7 0.788 -9.429 -0.647 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.097 -9.087 0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.633 -10.558 -0.689 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.020 -11.069 1.050 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.309 -9.547 1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.681 -11.285 1.346 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.519 -11.903 2.503 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.356 -9.699 2.897 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.152 -10.914 3.762 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.111 -10.041 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.292 -8.585 4.869 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.880 -8.729 5.921 1.00 0.00 H new ATOM 119 N SER A 8 -1.420 -8.258 -2.794 1.00 0.00 N ATOM 120 CA SER A 8 -1.786 -8.252 -4.208 1.00 0.00 C ATOM 121 C SER A 8 -1.558 -6.877 -4.839 1.00 0.00 C ATOM 122 O SER A 8 -0.505 -6.624 -5.424 1.00 0.00 O ATOM 123 CB SER A 8 -3.246 -8.678 -4.380 1.00 0.00 C ATOM 124 OG SER A 8 -3.406 -10.064 -4.131 1.00 0.00 O ATOM 0 H SER A 8 -1.953 -7.608 -2.216 1.00 0.00 H new ATOM 0 HA SER A 8 -1.143 -8.967 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.877 -8.108 -3.698 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.579 -8.446 -5.392 1.00 0.00 H new ATOM 0 HG SER A 8 -4.348 -10.310 -4.246 1.00 0.00 H new ATOM 130 N ASN A 9 -2.551 -5.997 -4.727 1.00 0.00 N ATOM 131 CA ASN A 9 -2.448 -4.657 -5.298 1.00 0.00 C ATOM 132 C ASN A 9 -2.967 -3.601 -4.329 1.00 0.00 C ATOM 133 O ASN A 9 -2.349 -2.551 -4.148 1.00 0.00 O ATOM 134 CB ASN A 9 -3.226 -4.582 -6.613 1.00 0.00 C ATOM 135 CG ASN A 9 -2.946 -3.303 -7.378 1.00 0.00 C ATOM 136 OD1 ASN A 9 -3.525 -2.200 -6.918 1.00 0.00 O flip ATOM 137 ND2 ASN A 9 -2.218 -3.307 -8.370 1.00 0.00 N flip ATOM 0 H ASN A 9 -3.432 -6.187 -4.249 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.394 -4.455 -5.490 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.966 -5.439 -7.235 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.294 -4.651 -6.405 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.794 -4.179 -8.688 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.039 -2.439 -8.874 1.00 0.00 H new ATOM 144 N SER A 10 -4.104 -3.886 -3.713 1.00 0.00 N ATOM 145 CA SER A 10 -4.715 -2.965 -2.764 1.00 0.00 C ATOM 146 C SER A 10 -5.136 -3.699 -1.496 1.00 0.00 C ATOM 147 O SER A 10 -6.214 -3.454 -0.950 1.00 0.00 O ATOM 148 CB SER A 10 -5.922 -2.273 -3.404 1.00 0.00 C ATOM 149 OG SER A 10 -7.119 -2.996 -3.169 1.00 0.00 O ATOM 0 H SER A 10 -4.625 -4.752 -3.854 1.00 0.00 H new ATOM 0 HA SER A 10 -3.978 -2.209 -2.493 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.020 -1.264 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.760 -2.174 -4.477 1.00 0.00 H new ATOM 0 HG SER A 10 -7.325 -2.985 -2.211 1.00 0.00 H new ATOM 155 N ASP A 11 -4.280 -4.601 -1.029 1.00 0.00 N ATOM 156 CA ASP A 11 -4.562 -5.373 0.175 1.00 0.00 C ATOM 157 C ASP A 11 -4.343 -4.528 1.427 1.00 0.00 C ATOM 158 O ASP A 11 -3.585 -4.908 2.321 1.00 0.00 O ATOM 159 CB ASP A 11 -3.677 -6.621 0.223 1.00 0.00 C ATOM 160 CG ASP A 11 -4.381 -7.803 0.858 1.00 0.00 C ATOM 161 OD1 ASP A 11 -4.325 -7.933 2.099 1.00 0.00 O ATOM 162 OD2 ASP A 11 -4.989 -8.602 0.114 1.00 0.00 O ATOM 0 H ASP A 11 -3.384 -4.816 -1.467 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.608 -5.679 0.146 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.370 -6.885 -0.789 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.769 -6.398 0.783 1.00 0.00 H new ATOM 167 N CYS A 12 -5.012 -3.381 1.488 1.00 0.00 N ATOM 168 CA CYS A 12 -4.888 -2.487 2.632 1.00 0.00 C ATOM 169 C CYS A 12 -6.159 -1.661 2.830 1.00 0.00 C ATOM 170 O CYS A 12 -7.060 -2.068 3.563 1.00 0.00 O ATOM 171 CB CYS A 12 -3.671 -1.576 2.461 1.00 0.00 C ATOM 172 SG CYS A 12 -2.102 -2.339 2.988 1.00 0.00 S ATOM 0 H CYS A 12 -5.644 -3.050 0.759 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.747 -3.095 3.526 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.590 -1.287 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.830 -0.662 3.033 1.00 0.00 H new ATOM 177 N ASN A 13 -6.233 -0.503 2.178 1.00 0.00 N ATOM 178 CA ASN A 13 -7.401 0.361 2.298 1.00 0.00 C ATOM 179 C ASN A 13 -7.471 1.354 1.141 1.00 0.00 C ATOM 180 O ASN A 13 -6.581 1.401 0.294 1.00 0.00 O ATOM 181 CB ASN A 13 -7.372 1.111 3.632 1.00 0.00 C ATOM 182 CG ASN A 13 -6.171 2.026 3.757 1.00 0.00 C ATOM 183 OD1 ASN A 13 -5.352 2.125 2.841 1.00 0.00 O ATOM 184 ND2 ASN A 13 -6.059 2.702 4.894 1.00 0.00 N ATOM 0 H ASN A 13 -5.501 -0.144 1.565 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.290 -0.268 2.262 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.284 1.698 3.735 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.363 0.391 4.450 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.271 3.334 5.036 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.761 2.589 5.626 1.00 0.00 H new ATOM 191 N ILE A 14 -8.541 2.143 1.114 1.00 0.00 N ATOM 192 CA ILE A 14 -8.741 3.135 0.062 1.00 0.00 C ATOM 193 C ILE A 14 -7.565 4.105 -0.034 1.00 0.00 C ATOM 194 O ILE A 14 -7.360 4.740 -1.069 1.00 0.00 O ATOM 195 CB ILE A 14 -10.039 3.937 0.283 1.00 0.00 C ATOM 196 CG1 ILE A 14 -10.070 4.528 1.695 1.00 0.00 C ATOM 197 CG2 ILE A 14 -11.254 3.054 0.047 1.00 0.00 C ATOM 198 CD1 ILE A 14 -9.373 5.865 1.805 1.00 0.00 C ATOM 0 H ILE A 14 -9.285 2.114 1.811 1.00 0.00 H new ATOM 0 HA ILE A 14 -8.817 2.580 -0.873 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.065 4.758 -0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -11.107 4.641 2.010 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.602 3.825 2.385 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -12.162 3.635 0.207 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -11.238 2.679 -0.977 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -11.234 2.214 0.741 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -9.434 6.224 2.832 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.326 5.754 1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -9.855 6.582 1.141 1.00 0.00 H new ATOM 210 N ILE A 15 -6.793 4.215 1.042 1.00 0.00 N ATOM 211 CA ILE A 15 -5.639 5.108 1.060 1.00 0.00 C ATOM 212 C ILE A 15 -4.491 4.512 0.268 1.00 0.00 C ATOM 213 O ILE A 15 -4.024 5.090 -0.714 1.00 0.00 O ATOM 214 CB ILE A 15 -5.141 5.399 2.495 1.00 0.00 C ATOM 215 CG1 ILE A 15 -6.299 5.398 3.492 1.00 0.00 C ATOM 216 CG2 ILE A 15 -4.409 6.733 2.536 1.00 0.00 C ATOM 217 CD1 ILE A 15 -5.878 5.724 4.910 1.00 0.00 C ATOM 0 H ILE A 15 -6.944 3.700 1.909 1.00 0.00 H new ATOM 0 HA ILE A 15 -5.969 6.044 0.609 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.450 4.606 2.782 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.047 6.122 3.168 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.777 4.419 3.480 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.063 6.927 3.551 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.554 6.700 1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.086 7.529 2.225 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.751 5.705 5.562 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.153 4.986 5.253 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.427 6.716 4.937 1.00 0.00 H new ATOM 229 N TRP A 16 -4.035 3.356 0.716 1.00 0.00 N ATOM 230 CA TRP A 16 -2.926 2.666 0.079 1.00 0.00 C ATOM 231 C TRP A 16 -3.423 1.551 -0.834 1.00 0.00 C ATOM 232 O TRP A 16 -3.872 0.504 -0.370 1.00 0.00 O ATOM 233 CB TRP A 16 -1.992 2.128 1.158 1.00 0.00 C ATOM 234 CG TRP A 16 -1.686 3.173 2.183 1.00 0.00 C ATOM 235 CD1 TRP A 16 -0.992 4.319 1.974 1.00 0.00 C ATOM 236 CD2 TRP A 16 -2.087 3.192 3.556 1.00 0.00 C ATOM 237 NE1 TRP A 16 -0.926 5.054 3.129 1.00 0.00 N ATOM 238 CE2 TRP A 16 -1.589 4.381 4.119 1.00 0.00 C ATOM 239 CE3 TRP A 16 -2.815 2.321 4.360 1.00 0.00 C ATOM 240 CZ2 TRP A 16 -1.798 4.718 5.452 1.00 0.00 C ATOM 241 CZ3 TRP A 16 -3.024 2.654 5.687 1.00 0.00 C ATOM 242 CH2 TRP A 16 -2.518 3.845 6.220 1.00 0.00 C ATOM 0 H TRP A 16 -4.420 2.871 1.527 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.378 3.367 -0.550 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.450 1.265 1.641 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.065 1.782 0.700 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.553 4.611 1.031 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.459 5.955 3.233 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.210 1.401 3.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.406 5.635 5.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.586 1.984 6.321 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.700 4.079 7.258 1.00 0.00 H new ATOM 253 N ARG A 17 -3.350 1.801 -2.138 1.00 0.00 N ATOM 254 CA ARG A 17 -3.805 0.836 -3.130 1.00 0.00 C ATOM 255 C ARG A 17 -2.682 0.439 -4.093 1.00 0.00 C ATOM 256 O ARG A 17 -2.921 -0.264 -5.075 1.00 0.00 O ATOM 257 CB ARG A 17 -4.986 1.419 -3.911 1.00 0.00 C ATOM 258 CG ARG A 17 -5.459 0.540 -5.057 1.00 0.00 C ATOM 259 CD ARG A 17 -6.977 0.508 -5.153 1.00 0.00 C ATOM 260 NE ARG A 17 -7.467 1.231 -6.325 1.00 0.00 N ATOM 261 CZ ARG A 17 -7.593 2.556 -6.380 1.00 0.00 C ATOM 262 NH1 ARG A 17 -7.267 3.305 -5.334 1.00 0.00 N ATOM 263 NH2 ARG A 17 -8.045 3.131 -7.485 1.00 0.00 N ATOM 0 H ARG A 17 -2.979 2.666 -2.532 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.120 -0.065 -2.604 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.817 1.584 -3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.702 2.394 -4.307 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.043 0.909 -5.994 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.082 -0.473 -4.918 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.316 -0.527 -5.198 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.407 0.945 -4.252 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.728 0.689 -7.149 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.918 2.867 -4.482 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.366 4.319 -5.382 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.296 2.559 -8.292 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.142 4.145 -7.529 1.00 0.00 H new ATOM 277 N ILE A 18 -1.458 0.875 -3.814 1.00 0.00 N ATOM 278 CA ILE A 18 -0.331 0.537 -4.671 1.00 0.00 C ATOM 279 C ILE A 18 0.615 -0.415 -3.962 1.00 0.00 C ATOM 280 O ILE A 18 1.555 0.012 -3.292 1.00 0.00 O ATOM 281 CB ILE A 18 0.448 1.790 -5.117 1.00 0.00 C ATOM 282 CG1 ILE A 18 -0.502 2.826 -5.721 1.00 0.00 C ATOM 283 CG2 ILE A 18 1.530 1.412 -6.119 1.00 0.00 C ATOM 284 CD1 ILE A 18 -1.397 2.271 -6.809 1.00 0.00 C ATOM 0 H ILE A 18 -1.224 1.457 -3.010 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.741 0.054 -5.558 1.00 0.00 H new ATOM 0 HB ILE A 18 0.925 2.230 -4.241 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.124 3.241 -4.928 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.085 3.649 -6.130 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.072 2.307 -6.425 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.223 0.708 -5.658 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.071 0.949 -6.993 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.042 3.063 -7.189 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.783 1.882 -7.621 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.011 1.468 -6.401 1.00 0.00 H new ATOM 296 N CYS A 19 0.357 -1.709 -4.108 1.00 0.00 N ATOM 297 CA CYS A 19 1.189 -2.722 -3.481 1.00 0.00 C ATOM 298 C CYS A 19 2.593 -2.698 -4.075 1.00 0.00 C ATOM 299 O CYS A 19 2.936 -3.527 -4.919 1.00 0.00 O ATOM 300 CB CYS A 19 0.560 -4.110 -3.653 1.00 0.00 C ATOM 301 SG CYS A 19 1.650 -5.508 -3.214 1.00 0.00 S ATOM 0 H CYS A 19 -0.421 -2.079 -4.655 1.00 0.00 H new ATOM 0 HA CYS A 19 1.260 -2.503 -2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.340 -4.164 -3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.246 -4.225 -4.691 1.00 0.00 H new ATOM 306 N ARG A 20 3.400 -1.747 -3.625 1.00 0.00 N ATOM 307 CA ARG A 20 4.768 -1.621 -4.106 1.00 0.00 C ATOM 308 C ARG A 20 5.658 -2.640 -3.400 1.00 0.00 C ATOM 309 O ARG A 20 5.168 -3.683 -2.976 1.00 0.00 O ATOM 310 CB ARG A 20 5.279 -0.194 -3.884 1.00 0.00 C ATOM 311 CG ARG A 20 4.407 0.868 -4.533 1.00 0.00 C ATOM 312 CD ARG A 20 5.087 2.228 -4.528 1.00 0.00 C ATOM 313 NE ARG A 20 5.795 2.491 -5.779 1.00 0.00 N ATOM 314 CZ ARG A 20 6.169 3.704 -6.179 1.00 0.00 C ATOM 315 NH1 ARG A 20 5.905 4.768 -5.430 1.00 0.00 N ATOM 316 NH2 ARG A 20 6.808 3.855 -7.331 1.00 0.00 N ATOM 0 H ARG A 20 3.131 -1.052 -2.928 1.00 0.00 H new ATOM 0 HA ARG A 20 4.794 -1.823 -5.177 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.338 0.000 -2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.292 -0.113 -4.279 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.181 0.577 -5.559 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.457 0.933 -4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.341 3.006 -4.363 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.790 2.279 -3.696 1.00 0.00 H new ATOM 0 HE ARG A 20 6.016 1.698 -6.381 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.413 4.658 -4.543 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.194 5.695 -5.741 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.013 3.041 -7.911 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.094 4.785 -7.637 1.00 0.00 H new ATOM 330 N ASP A 21 6.957 -2.342 -3.284 1.00 0.00 N ATOM 331 CA ASP A 21 7.917 -3.242 -2.635 1.00 0.00 C ATOM 332 C ASP A 21 7.313 -3.972 -1.432 1.00 0.00 C ATOM 333 O ASP A 21 7.655 -3.689 -0.283 1.00 0.00 O ATOM 334 CB ASP A 21 9.155 -2.459 -2.196 1.00 0.00 C ATOM 335 CG ASP A 21 10.422 -3.288 -2.273 1.00 0.00 C ATOM 336 OD1 ASP A 21 10.745 -3.971 -1.278 1.00 0.00 O ATOM 337 OD2 ASP A 21 11.090 -3.254 -3.327 1.00 0.00 O ATOM 0 H ASP A 21 7.370 -1.478 -3.634 1.00 0.00 H new ATOM 0 HA ASP A 21 8.196 -3.998 -3.369 1.00 0.00 H new ATOM 0 HB2 ASP A 21 9.264 -1.575 -2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 21 9.016 -2.108 -1.174 1.00 0.00 H new ATOM 342 N GLY A 22 6.417 -4.912 -1.710 1.00 0.00 N ATOM 343 CA GLY A 22 5.777 -5.675 -0.656 1.00 0.00 C ATOM 344 C GLY A 22 5.036 -4.803 0.337 1.00 0.00 C ATOM 345 O GLY A 22 4.791 -5.219 1.468 1.00 0.00 O ATOM 0 H GLY A 22 6.121 -5.160 -2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.079 -6.384 -1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.531 -6.258 -0.128 1.00 0.00 H new ATOM 349 N CYS A 23 4.675 -3.593 -0.078 1.00 0.00 N ATOM 350 CA CYS A 23 3.958 -2.675 0.803 1.00 0.00 C ATOM 351 C CYS A 23 2.876 -1.910 0.051 1.00 0.00 C ATOM 352 O CYS A 23 2.893 -1.836 -1.175 1.00 0.00 O ATOM 353 CB CYS A 23 4.933 -1.694 1.455 1.00 0.00 C ATOM 354 SG CYS A 23 6.134 -2.477 2.581 1.00 0.00 S ATOM 0 H CYS A 23 4.865 -3.226 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 23 3.474 -3.270 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.476 -1.164 0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.364 -0.947 2.009 1.00 0.00 H new ATOM 359 N CYS A 24 1.938 -1.337 0.799 1.00 0.00 N ATOM 360 CA CYS A 24 0.845 -0.572 0.212 1.00 0.00 C ATOM 361 C CYS A 24 1.226 0.897 0.091 1.00 0.00 C ATOM 362 O CYS A 24 1.742 1.490 1.039 1.00 0.00 O ATOM 363 CB CYS A 24 -0.425 -0.708 1.057 1.00 0.00 C ATOM 364 SG CYS A 24 -0.997 -2.422 1.286 1.00 0.00 S ATOM 0 H CYS A 24 1.914 -1.389 1.817 1.00 0.00 H new ATOM 0 HA CYS A 24 0.651 -0.972 -0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.244 -0.264 2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.222 -0.131 0.588 1.00 0.00 H new ATOM 369 N ASN A 25 0.978 1.481 -1.076 1.00 0.00 N ATOM 370 CA ASN A 25 1.310 2.886 -1.298 1.00 0.00 C ATOM 371 C ASN A 25 0.069 3.708 -1.622 1.00 0.00 C ATOM 372 O ASN A 25 -0.919 3.187 -2.143 1.00 0.00 O ATOM 373 CB ASN A 25 2.329 3.017 -2.427 1.00 0.00 C ATOM 374 CG ASN A 25 3.750 3.026 -1.925 1.00 0.00 C ATOM 375 OD1 ASN A 25 4.331 1.841 -1.825 1.00 0.00 O flip ATOM 376 ND2 ASN A 25 4.318 4.078 -1.632 1.00 0.00 N flip ATOM 0 H ASN A 25 0.553 1.011 -1.875 1.00 0.00 H new ATOM 0 HA ASN A 25 1.742 3.274 -0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.200 2.191 -3.126 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.137 3.936 -2.980 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.826 4.967 -1.727 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.280 4.061 -1.295 1.00 0.00 H new ATOM 383 N VAL A 26 0.135 4.999 -1.312 1.00 0.00 N ATOM 384 CA VAL A 26 -0.979 5.909 -1.568 1.00 0.00 C ATOM 385 C VAL A 26 -0.878 6.545 -2.953 1.00 0.00 C ATOM 386 O VAL A 26 -1.745 7.324 -3.348 1.00 0.00 O ATOM 387 CB VAL A 26 -1.078 7.047 -0.515 1.00 0.00 C ATOM 388 CG1 VAL A 26 -2.338 6.900 0.313 1.00 0.00 C ATOM 389 CG2 VAL A 26 0.148 7.098 0.392 1.00 0.00 C ATOM 0 H VAL A 26 0.948 5.440 -0.883 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.876 5.292 -1.505 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.120 7.988 -1.063 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.389 7.706 1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.210 6.947 -0.340 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.323 5.941 0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.035 7.909 1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.247 6.152 0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.040 7.270 -0.211 1.00 0.00 H new ATOM 399 N ILE A 27 0.183 6.223 -3.685 1.00 0.00 N ATOM 400 CA ILE A 27 0.384 6.782 -5.015 1.00 0.00 C ATOM 401 C ILE A 27 -0.401 6.004 -6.069 1.00 0.00 C ATOM 402 O ILE A 27 0.189 5.652 -7.113 1.00 0.00 O ATOM 403 CB ILE A 27 1.880 6.798 -5.388 1.00 0.00 C ATOM 404 CG1 ILE A 27 2.099 7.573 -6.690 1.00 0.00 C ATOM 405 CG2 ILE A 27 2.418 5.379 -5.507 1.00 0.00 C ATOM 406 CD1 ILE A 27 2.653 8.965 -6.477 1.00 0.00 C ATOM 407 OXT ILE A 27 -1.604 5.752 -5.840 1.00 0.00 O ATOM 0 H ILE A 27 0.914 5.580 -3.381 1.00 0.00 H new ATOM 0 HA ILE A 27 0.014 7.807 -4.993 1.00 0.00 H new ATOM 0 HB ILE A 27 2.428 7.303 -4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.783 7.012 -7.327 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.152 7.645 -7.225 1.00 0.00 H new ATOM 0 HG21 ILE A 27 3.475 5.412 -5.771 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.297 4.863 -4.554 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.867 4.845 -6.281 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.783 9.456 -7.441 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.960 9.543 -5.866 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.616 8.900 -5.970 1.00 0.00 H new TER 419 ILE A 27