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= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.048) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.278 F(o=-1.6,f=-0.28) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -3.78! F(o=-4.8,f=-3.8!) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.38 F(o=-3.7!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 4.762 7.751 4.630 1.00 0.00 N ATOM 2 CA GLN A 1 5.867 6.758 4.689 1.00 0.00 C ATOM 3 C GLN A 1 5.512 5.589 5.600 1.00 0.00 C ATOM 4 O GLN A 1 5.924 5.543 6.758 1.00 0.00 O ATOM 5 CB GLN A 1 7.126 7.463 5.201 1.00 0.00 C ATOM 6 CG GLN A 1 7.983 8.056 4.095 1.00 0.00 C ATOM 7 CD GLN A 1 8.908 9.147 4.598 1.00 0.00 C ATOM 8 OE1 GLN A 1 9.934 8.870 5.221 1.00 0.00 O ATOM 9 NE2 GLN A 1 8.551 10.397 4.328 1.00 0.00 N ATOM 0 H1 GLN A 1 5.033 8.535 4.002 1.00 0.00 H new ATOM 0 H2 GLN A 1 3.904 7.294 4.262 1.00 0.00 H new ATOM 0 H3 GLN A 1 4.576 8.120 5.584 1.00 0.00 H new ATOM 0 HA GLN A 1 6.039 6.354 3.691 1.00 0.00 H new ATOM 0 HB2 GLN A 1 6.834 8.257 5.888 1.00 0.00 H new ATOM 0 HB3 GLN A 1 7.724 6.752 5.771 1.00 0.00 H new ATOM 0 HG2 GLN A 1 8.576 7.265 3.636 1.00 0.00 H new ATOM 0 HG3 GLN A 1 7.336 8.462 3.317 1.00 0.00 H new ATOM 0 HE21 GLN A 1 7.693 10.581 3.809 1.00 0.00 H new ATOM 0 HE22 GLN A 1 9.135 11.173 4.640 1.00 0.00 H new ATOM 20 N LEU A 2 4.742 4.645 5.069 1.00 0.00 N ATOM 21 CA LEU A 2 4.330 3.474 5.834 1.00 0.00 C ATOM 22 C LEU A 2 4.340 2.222 4.962 1.00 0.00 C ATOM 23 O LEU A 2 3.429 2.003 4.163 1.00 0.00 O ATOM 24 CB LEU A 2 2.933 3.688 6.421 1.00 0.00 C ATOM 25 CG LEU A 2 2.702 3.046 7.790 1.00 0.00 C ATOM 26 CD1 LEU A 2 3.629 3.655 8.830 1.00 0.00 C ATOM 27 CD2 LEU A 2 1.248 3.200 8.212 1.00 0.00 C ATOM 0 H LEU A 2 4.391 4.668 4.112 1.00 0.00 H new ATOM 0 HA LEU A 2 5.042 3.334 6.647 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.750 4.759 6.503 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.197 3.292 5.722 1.00 0.00 H new ATOM 0 HG LEU A 2 2.927 1.982 7.713 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.449 3.185 9.797 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.665 3.492 8.534 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.438 4.725 8.906 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.102 2.738 9.188 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.996 4.259 8.271 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.603 2.714 7.480 1.00 0.00 H new ATOM 39 N CYS A 3 5.376 1.403 5.120 1.00 0.00 N ATOM 40 CA CYS A 3 5.501 0.173 4.346 1.00 0.00 C ATOM 41 C CYS A 3 4.469 -0.856 4.794 1.00 0.00 C ATOM 42 O CYS A 3 4.814 -1.903 5.341 1.00 0.00 O ATOM 43 CB CYS A 3 6.912 -0.403 4.482 1.00 0.00 C ATOM 44 SG CYS A 3 7.605 -1.039 2.922 1.00 0.00 S ATOM 0 H CYS A 3 6.139 1.569 5.776 1.00 0.00 H new ATOM 0 HA CYS A 3 5.318 0.412 3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.573 0.370 4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.895 -1.209 5.216 1.00 0.00 H new ATOM 49 N LEU A 4 3.200 -0.549 4.558 1.00 0.00 N ATOM 50 CA LEU A 4 2.114 -1.444 4.935 1.00 0.00 C ATOM 51 C LEU A 4 2.156 -2.725 4.109 1.00 0.00 C ATOM 52 O LEU A 4 1.745 -2.736 2.950 1.00 0.00 O ATOM 53 CB LEU A 4 0.767 -0.744 4.745 1.00 0.00 C ATOM 54 CG LEU A 4 0.068 -0.323 6.040 1.00 0.00 C ATOM 55 CD1 LEU A 4 0.205 1.177 6.259 1.00 0.00 C ATOM 56 CD2 LEU A 4 -1.399 -0.727 6.013 1.00 0.00 C ATOM 0 H LEU A 4 2.897 0.314 4.107 1.00 0.00 H new ATOM 0 HA LEU A 4 2.236 -1.707 5.986 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.919 0.141 4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.104 -1.409 4.192 1.00 0.00 H new ATOM 0 HG LEU A 4 0.550 -0.837 6.872 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.298 1.457 7.184 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.261 1.440 6.326 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.249 1.710 5.423 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.878 -0.419 6.942 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.894 -0.243 5.171 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.477 -1.809 5.906 1.00 0.00 H new ATOM 68 N GLN A 5 2.653 -3.804 4.712 1.00 0.00 N ATOM 69 CA GLN A 5 2.749 -5.097 4.031 1.00 0.00 C ATOM 70 C GLN A 5 1.545 -5.333 3.121 1.00 0.00 C ATOM 71 O GLN A 5 0.410 -5.425 3.588 1.00 0.00 O ATOM 72 CB GLN A 5 2.858 -6.229 5.054 1.00 0.00 C ATOM 73 CG GLN A 5 1.886 -6.097 6.215 1.00 0.00 C ATOM 74 CD GLN A 5 2.400 -6.749 7.483 1.00 0.00 C ATOM 75 OE1 GLN A 5 1.722 -7.580 8.086 1.00 0.00 O ATOM 76 NE2 GLN A 5 3.605 -6.373 7.895 1.00 0.00 N ATOM 0 H GLN A 5 2.996 -3.810 5.672 1.00 0.00 H new ATOM 0 HA GLN A 5 3.647 -5.084 3.413 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.683 -7.180 4.551 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.875 -6.258 5.444 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.695 -5.041 6.406 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.933 -6.549 5.939 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.133 -5.680 7.364 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.003 -6.777 8.743 1.00 0.00 H new ATOM 85 N CYS A 6 1.802 -5.421 1.819 1.00 0.00 N ATOM 86 CA CYS A 6 0.738 -5.634 0.846 1.00 0.00 C ATOM 87 C CYS A 6 0.707 -7.087 0.394 1.00 0.00 C ATOM 88 O CYS A 6 1.543 -7.892 0.804 1.00 0.00 O ATOM 89 CB CYS A 6 0.925 -4.710 -0.361 1.00 0.00 C ATOM 90 SG CYS A 6 2.385 -5.094 -1.380 1.00 0.00 S ATOM 0 H CYS A 6 2.736 -5.348 1.415 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.213 -5.399 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.035 -4.765 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.003 -3.682 -0.008 1.00 0.00 H new ATOM 95 N ARG A 7 -0.263 -7.421 -0.450 1.00 0.00 N ATOM 96 CA ARG A 7 -0.392 -8.783 -0.946 1.00 0.00 C ATOM 97 C ARG A 7 -0.550 -8.810 -2.462 1.00 0.00 C ATOM 98 O ARG A 7 0.354 -9.231 -3.184 1.00 0.00 O ATOM 99 CB ARG A 7 -1.583 -9.479 -0.285 1.00 0.00 C ATOM 100 CG ARG A 7 -1.247 -10.123 1.050 1.00 0.00 C ATOM 101 CD ARG A 7 -2.451 -10.144 1.977 1.00 0.00 C ATOM 102 NE ARG A 7 -2.171 -10.854 3.223 1.00 0.00 N ATOM 103 CZ ARG A 7 -1.407 -10.367 4.199 1.00 0.00 C ATOM 104 NH1 ARG A 7 -0.847 -9.169 4.077 1.00 0.00 N ATOM 105 NH2 ARG A 7 -1.204 -11.078 5.298 1.00 0.00 N ATOM 0 H ARG A 7 -0.966 -6.771 -0.802 1.00 0.00 H new ATOM 0 HA ARG A 7 0.523 -9.317 -0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.382 -8.752 -0.138 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.968 -10.243 -0.961 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.895 -11.142 0.886 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.431 -9.577 1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.753 -9.121 2.203 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.291 -10.619 1.470 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.585 -11.777 3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.001 -8.617 3.233 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.263 -8.800 4.827 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.633 -11.998 5.397 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.619 -10.705 6.046 1.00 0.00 H new ATOM 119 N SER A 8 -1.707 -8.366 -2.935 1.00 0.00 N ATOM 120 CA SER A 8 -1.989 -8.346 -4.367 1.00 0.00 C ATOM 121 C SER A 8 -1.661 -6.984 -4.978 1.00 0.00 C ATOM 122 O SER A 8 -0.576 -6.788 -5.525 1.00 0.00 O ATOM 123 CB SER A 8 -3.457 -8.700 -4.622 1.00 0.00 C ATOM 124 OG SER A 8 -3.655 -10.104 -4.595 1.00 0.00 O ATOM 0 H SER A 8 -2.465 -8.015 -2.350 1.00 0.00 H new ATOM 0 HA SER A 8 -1.354 -9.091 -4.845 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.085 -8.226 -3.867 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.767 -8.304 -5.589 1.00 0.00 H new ATOM 0 HG SER A 8 -4.600 -10.304 -4.759 1.00 0.00 H new ATOM 130 N ASN A 9 -2.601 -6.048 -4.886 1.00 0.00 N ATOM 131 CA ASN A 9 -2.403 -4.711 -5.434 1.00 0.00 C ATOM 132 C ASN A 9 -2.814 -3.643 -4.431 1.00 0.00 C ATOM 133 O ASN A 9 -2.061 -2.709 -4.155 1.00 0.00 O ATOM 134 CB ASN A 9 -3.197 -4.543 -6.730 1.00 0.00 C ATOM 135 CG ASN A 9 -2.878 -3.243 -7.439 1.00 0.00 C ATOM 136 OD1 ASN A 9 -3.408 -2.139 -6.924 1.00 0.00 O flip ATOM 137 ND2 ASN A 9 -2.161 -3.228 -8.440 1.00 0.00 N flip ATOM 0 H ASN A 9 -3.506 -6.191 -4.438 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.341 -4.590 -5.649 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.982 -5.379 -7.396 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.263 -4.580 -6.507 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.774 -4.099 -8.803 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.954 -2.345 -8.906 1.00 0.00 H new ATOM 144 N SER A 10 -4.015 -3.788 -3.890 1.00 0.00 N ATOM 145 CA SER A 10 -4.535 -2.840 -2.916 1.00 0.00 C ATOM 146 C SER A 10 -5.053 -3.567 -1.682 1.00 0.00 C ATOM 147 O SER A 10 -6.119 -3.241 -1.158 1.00 0.00 O ATOM 148 CB SER A 10 -5.652 -1.998 -3.537 1.00 0.00 C ATOM 149 OG SER A 10 -6.790 -2.793 -3.824 1.00 0.00 O ATOM 0 H SER A 10 -4.649 -4.556 -4.110 1.00 0.00 H new ATOM 0 HA SER A 10 -3.722 -2.180 -2.614 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.928 -1.194 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.292 -1.529 -4.453 1.00 0.00 H new ATOM 0 HG SER A 10 -7.490 -2.232 -4.218 1.00 0.00 H new ATOM 155 N ASP A 11 -4.291 -4.552 -1.220 1.00 0.00 N ATOM 156 CA ASP A 11 -4.673 -5.325 -0.044 1.00 0.00 C ATOM 157 C ASP A 11 -4.420 -4.529 1.233 1.00 0.00 C ATOM 158 O ASP A 11 -3.729 -4.991 2.140 1.00 0.00 O ATOM 159 CB ASP A 11 -3.897 -6.643 -0.002 1.00 0.00 C ATOM 160 CG ASP A 11 -4.614 -7.760 -0.737 1.00 0.00 C ATOM 161 OD1 ASP A 11 -5.143 -7.501 -1.839 1.00 0.00 O ATOM 162 OD2 ASP A 11 -4.646 -8.892 -0.210 1.00 0.00 O ATOM 0 H ASP A 11 -3.406 -4.834 -1.641 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.739 -5.542 -0.110 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.911 -6.495 -0.443 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.741 -6.937 1.036 1.00 0.00 H new ATOM 167 N CYS A 12 -4.984 -3.326 1.297 1.00 0.00 N ATOM 168 CA CYS A 12 -4.818 -2.467 2.463 1.00 0.00 C ATOM 169 C CYS A 12 -6.069 -1.615 2.700 1.00 0.00 C ATOM 170 O CYS A 12 -7.007 -2.058 3.363 1.00 0.00 O ATOM 171 CB CYS A 12 -3.577 -1.583 2.293 1.00 0.00 C ATOM 172 SG CYS A 12 -2.062 -2.290 3.020 1.00 0.00 S ATOM 0 H CYS A 12 -5.559 -2.925 0.556 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.678 -3.098 3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.411 -1.408 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.769 -0.612 2.750 1.00 0.00 H new ATOM 177 N ASN A 13 -6.085 -0.396 2.159 1.00 0.00 N ATOM 178 CA ASN A 13 -7.233 0.498 2.324 1.00 0.00 C ATOM 179 C ASN A 13 -7.259 1.556 1.225 1.00 0.00 C ATOM 180 O ASN A 13 -6.377 1.597 0.368 1.00 0.00 O ATOM 181 CB ASN A 13 -7.213 1.186 3.699 1.00 0.00 C ATOM 182 CG ASN A 13 -6.174 0.612 4.642 1.00 0.00 C ATOM 183 OD1 ASN A 13 -5.101 1.361 4.858 1.00 0.00 O flip ATOM 184 ND2 ASN A 13 -6.335 -0.487 5.173 1.00 0.00 N flip ATOM 0 H ASN A 13 -5.321 -0.006 1.606 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.132 -0.114 2.253 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.021 2.250 3.562 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.198 1.096 4.157 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.177 -1.029 4.978 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.627 -0.855 5.808 1.00 0.00 H new ATOM 191 N ILE A 14 -8.277 2.414 1.259 1.00 0.00 N ATOM 192 CA ILE A 14 -8.416 3.477 0.269 1.00 0.00 C ATOM 193 C ILE A 14 -7.142 4.304 0.167 1.00 0.00 C ATOM 194 O ILE A 14 -6.818 4.838 -0.893 1.00 0.00 O ATOM 195 CB ILE A 14 -9.610 4.405 0.588 1.00 0.00 C ATOM 196 CG1 ILE A 14 -9.335 5.242 1.845 1.00 0.00 C ATOM 197 CG2 ILE A 14 -10.882 3.588 0.757 1.00 0.00 C ATOM 198 CD1 ILE A 14 -9.305 4.434 3.125 1.00 0.00 C ATOM 0 H ILE A 14 -9.016 2.393 1.961 1.00 0.00 H new ATOM 0 HA ILE A 14 -8.603 2.991 -0.689 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.744 5.090 -0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.380 5.754 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -10.101 6.013 1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -11.715 4.254 0.981 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -11.090 3.044 -0.164 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.753 2.880 1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -9.105 5.095 3.968 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -10.268 3.944 3.268 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.520 3.680 3.061 1.00 0.00 H new ATOM 210 N ILE A 15 -6.419 4.391 1.273 1.00 0.00 N ATOM 211 CA ILE A 15 -5.173 5.138 1.309 1.00 0.00 C ATOM 212 C ILE A 15 -4.125 4.465 0.441 1.00 0.00 C ATOM 213 O ILE A 15 -3.728 4.986 -0.599 1.00 0.00 O ATOM 214 CB ILE A 15 -4.631 5.243 2.750 1.00 0.00 C ATOM 215 CG1 ILE A 15 -5.612 6.001 3.636 1.00 0.00 C ATOM 216 CG2 ILE A 15 -3.278 5.928 2.764 1.00 0.00 C ATOM 217 CD1 ILE A 15 -5.663 5.488 5.059 1.00 0.00 C ATOM 0 H ILE A 15 -6.675 3.953 2.158 1.00 0.00 H new ATOM 0 HA ILE A 15 -5.380 6.139 0.930 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.513 4.233 3.143 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.337 7.056 3.648 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.608 5.936 3.199 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.913 5.992 3.789 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.573 5.353 2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.374 6.932 2.350 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.382 6.074 5.632 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.967 4.441 5.058 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.677 5.579 5.514 1.00 0.00 H new ATOM 229 N TRP A 16 -3.668 3.316 0.896 1.00 0.00 N ATOM 230 CA TRP A 16 -2.641 2.569 0.196 1.00 0.00 C ATOM 231 C TRP A 16 -3.224 1.447 -0.652 1.00 0.00 C ATOM 232 O TRP A 16 -3.714 0.444 -0.133 1.00 0.00 O ATOM 233 CB TRP A 16 -1.652 2.031 1.225 1.00 0.00 C ATOM 234 CG TRP A 16 -1.246 3.095 2.193 1.00 0.00 C ATOM 235 CD1 TRP A 16 -0.433 4.148 1.934 1.00 0.00 C ATOM 236 CD2 TRP A 16 -1.660 3.233 3.554 1.00 0.00 C ATOM 237 NE1 TRP A 16 -0.312 4.941 3.037 1.00 0.00 N ATOM 238 CE2 TRP A 16 -1.049 4.398 4.056 1.00 0.00 C ATOM 239 CE3 TRP A 16 -2.482 2.487 4.396 1.00 0.00 C ATOM 240 CZ2 TRP A 16 -1.238 4.833 5.363 1.00 0.00 C ATOM 241 CZ3 TRP A 16 -2.670 2.919 5.696 1.00 0.00 C ATOM 242 CH2 TRP A 16 -2.050 4.083 6.167 1.00 0.00 C ATOM 0 H TRP A 16 -3.995 2.875 1.756 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.128 3.234 -0.499 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.102 1.198 1.764 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -0.770 1.642 0.717 1.00 0.00 H new ATOM 0 HD1 TRP A 16 0.051 4.333 0.987 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.238 5.798 3.094 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -2.963 1.588 4.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.761 5.730 5.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.305 2.350 6.359 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.217 4.395 7.187 1.00 0.00 H new ATOM 253 N ARG A 17 -3.160 1.635 -1.968 1.00 0.00 N ATOM 254 CA ARG A 17 -3.672 0.652 -2.911 1.00 0.00 C ATOM 255 C ARG A 17 -2.605 0.256 -3.932 1.00 0.00 C ATOM 256 O ARG A 17 -2.883 -0.496 -4.866 1.00 0.00 O ATOM 257 CB ARG A 17 -4.903 1.204 -3.634 1.00 0.00 C ATOM 258 CG ARG A 17 -4.729 2.631 -4.127 1.00 0.00 C ATOM 259 CD ARG A 17 -5.791 2.999 -5.151 1.00 0.00 C ATOM 260 NE ARG A 17 -6.229 4.386 -5.011 1.00 0.00 N ATOM 261 CZ ARG A 17 -7.094 4.800 -4.089 1.00 0.00 C ATOM 262 NH1 ARG A 17 -7.615 3.940 -3.223 1.00 0.00 N ATOM 263 NH2 ARG A 17 -7.438 6.080 -4.031 1.00 0.00 N ATOM 0 H ARG A 17 -2.756 2.464 -2.404 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.953 -0.238 -2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.134 0.561 -4.483 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.759 1.163 -2.960 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.782 3.318 -3.283 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.740 2.746 -4.570 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.396 2.843 -6.155 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.648 2.335 -5.039 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.849 5.077 -5.658 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.353 2.955 -3.262 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.278 4.264 -2.519 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.039 6.746 -4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.101 6.398 -3.324 1.00 0.00 H new ATOM 277 N ILE A 18 -1.382 0.754 -3.750 1.00 0.00 N ATOM 278 CA ILE A 18 -0.290 0.432 -4.656 1.00 0.00 C ATOM 279 C ILE A 18 0.673 -0.536 -3.985 1.00 0.00 C ATOM 280 O ILE A 18 1.668 -0.125 -3.389 1.00 0.00 O ATOM 281 CB ILE A 18 0.476 1.698 -5.099 1.00 0.00 C ATOM 282 CG1 ILE A 18 -0.444 2.619 -5.904 1.00 0.00 C ATOM 283 CG2 ILE A 18 1.702 1.325 -5.922 1.00 0.00 C ATOM 284 CD1 ILE A 18 -1.288 3.539 -5.050 1.00 0.00 C ATOM 0 H ILE A 18 -1.127 1.379 -2.985 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.722 -0.030 -5.543 1.00 0.00 H new ATOM 0 HB ILE A 18 0.810 2.228 -4.207 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.162 3.221 -6.580 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.102 2.009 -6.523 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.227 2.231 -6.224 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.367 0.703 -5.323 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.391 0.774 -6.809 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.913 4.160 -5.692 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.922 2.945 -4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.638 4.176 -4.450 1.00 0.00 H new ATOM 296 N CYS A 19 0.361 -1.823 -4.076 1.00 0.00 N ATOM 297 CA CYS A 19 1.191 -2.853 -3.468 1.00 0.00 C ATOM 298 C CYS A 19 2.589 -2.856 -4.072 1.00 0.00 C ATOM 299 O CYS A 19 2.910 -3.689 -4.919 1.00 0.00 O ATOM 300 CB CYS A 19 0.537 -4.228 -3.638 1.00 0.00 C ATOM 301 SG CYS A 19 1.595 -5.640 -3.168 1.00 0.00 S ATOM 0 H CYS A 19 -0.461 -2.177 -4.565 1.00 0.00 H new ATOM 0 HA CYS A 19 1.282 -2.632 -2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.373 -4.259 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.238 -4.347 -4.679 1.00 0.00 H new ATOM 306 N ARG A 20 3.423 -1.930 -3.617 1.00 0.00 N ATOM 307 CA ARG A 20 4.792 -1.837 -4.099 1.00 0.00 C ATOM 308 C ARG A 20 5.653 -2.882 -3.393 1.00 0.00 C ATOM 309 O ARG A 20 5.129 -3.898 -2.945 1.00 0.00 O ATOM 310 CB ARG A 20 5.343 -0.426 -3.871 1.00 0.00 C ATOM 311 CG ARG A 20 6.319 0.028 -4.945 1.00 0.00 C ATOM 312 CD ARG A 20 5.609 0.788 -6.055 1.00 0.00 C ATOM 313 NE ARG A 20 6.410 0.848 -7.275 1.00 0.00 N ATOM 314 CZ ARG A 20 7.430 1.684 -7.453 1.00 0.00 C ATOM 315 NH1 ARG A 20 7.778 2.532 -6.493 1.00 0.00 N ATOM 316 NH2 ARG A 20 8.106 1.673 -8.595 1.00 0.00 N ATOM 0 H ARG A 20 3.174 -1.233 -2.915 1.00 0.00 H new ATOM 0 HA ARG A 20 4.812 -2.034 -5.171 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.511 0.277 -3.827 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.841 -0.392 -2.902 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.084 0.663 -4.499 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.830 -0.839 -5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.655 0.307 -6.271 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.387 1.800 -5.717 1.00 0.00 H new ATOM 0 HE ARG A 20 6.173 0.211 -8.036 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.263 2.545 -5.613 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.561 3.170 -6.635 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.844 1.024 -9.337 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.888 2.314 -8.731 1.00 0.00 H new ATOM 330 N ASP A 21 6.961 -2.632 -3.301 1.00 0.00 N ATOM 331 CA ASP A 21 7.895 -3.560 -2.653 1.00 0.00 C ATOM 332 C ASP A 21 7.286 -4.237 -1.422 1.00 0.00 C ATOM 333 O ASP A 21 7.651 -3.931 -0.286 1.00 0.00 O ATOM 334 CB ASP A 21 9.176 -2.822 -2.256 1.00 0.00 C ATOM 335 CG ASP A 21 10.399 -3.717 -2.305 1.00 0.00 C ATOM 336 OD1 ASP A 21 10.711 -4.354 -1.277 1.00 0.00 O ATOM 337 OD2 ASP A 21 11.043 -3.781 -3.373 1.00 0.00 O ATOM 0 H ASP A 21 7.401 -1.789 -3.669 1.00 0.00 H new ATOM 0 HA ASP A 21 8.125 -4.342 -3.376 1.00 0.00 H new ATOM 0 HB2 ASP A 21 9.324 -1.973 -2.923 1.00 0.00 H new ATOM 0 HB3 ASP A 21 9.063 -2.421 -1.249 1.00 0.00 H new ATOM 342 N GLY A 22 6.360 -5.159 -1.662 1.00 0.00 N ATOM 343 CA GLY A 22 5.711 -5.873 -0.578 1.00 0.00 C ATOM 344 C GLY A 22 5.018 -4.950 0.404 1.00 0.00 C ATOM 345 O GLY A 22 4.750 -5.335 1.542 1.00 0.00 O ATOM 0 H GLY A 22 6.046 -5.426 -2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.981 -6.568 -0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.453 -6.469 -0.047 1.00 0.00 H new ATOM 349 N CYS A 23 4.720 -3.729 -0.030 1.00 0.00 N ATOM 350 CA CYS A 23 4.053 -2.762 0.836 1.00 0.00 C ATOM 351 C CYS A 23 2.967 -2.000 0.087 1.00 0.00 C ATOM 352 O CYS A 23 2.948 -1.976 -1.141 1.00 0.00 O ATOM 353 CB CYS A 23 5.071 -1.782 1.420 1.00 0.00 C ATOM 354 SG CYS A 23 6.367 -2.571 2.430 1.00 0.00 S ATOM 0 H CYS A 23 4.928 -3.387 -0.968 1.00 0.00 H new ATOM 0 HA CYS A 23 3.580 -3.314 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.544 -1.236 0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.545 -1.049 2.031 1.00 0.00 H new ATOM 359 N CYS A 24 2.066 -1.374 0.838 1.00 0.00 N ATOM 360 CA CYS A 24 0.977 -0.607 0.248 1.00 0.00 C ATOM 361 C CYS A 24 1.358 0.864 0.137 1.00 0.00 C ATOM 362 O CYS A 24 1.748 1.489 1.123 1.00 0.00 O ATOM 363 CB CYS A 24 -0.302 -0.748 1.082 1.00 0.00 C ATOM 364 SG CYS A 24 -0.786 -2.467 1.447 1.00 0.00 S ATOM 0 H CYS A 24 2.070 -1.384 1.858 1.00 0.00 H new ATOM 0 HA CYS A 24 0.791 -1.003 -0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.167 -0.215 2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.120 -0.259 0.554 1.00 0.00 H new ATOM 369 N ASN A 25 1.240 1.415 -1.066 1.00 0.00 N ATOM 370 CA ASN A 25 1.572 2.820 -1.295 1.00 0.00 C ATOM 371 C ASN A 25 0.328 3.628 -1.655 1.00 0.00 C ATOM 372 O ASN A 25 -0.489 3.195 -2.470 1.00 0.00 O ATOM 373 CB ASN A 25 2.615 2.946 -2.405 1.00 0.00 C ATOM 374 CG ASN A 25 3.959 2.395 -1.990 1.00 0.00 C ATOM 375 OD1 ASN A 25 4.019 1.083 -1.820 1.00 0.00 O flip ATOM 376 ND2 ASN A 25 4.928 3.135 -1.826 1.00 0.00 N flip ATOM 0 H ASN A 25 0.919 0.915 -1.895 1.00 0.00 H new ATOM 0 HA ASN A 25 1.985 3.221 -0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.265 2.417 -3.292 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.724 3.995 -2.682 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.832 4.140 -1.969 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.827 2.743 -1.547 1.00 0.00 H new ATOM 383 N VAL A 26 0.191 4.804 -1.039 1.00 0.00 N ATOM 384 CA VAL A 26 -0.951 5.676 -1.294 1.00 0.00 C ATOM 385 C VAL A 26 -0.649 6.667 -2.421 1.00 0.00 C ATOM 386 O VAL A 26 -1.106 7.809 -2.402 1.00 0.00 O ATOM 387 CB VAL A 26 -1.402 6.435 -0.023 1.00 0.00 C ATOM 388 CG1 VAL A 26 -0.270 7.249 0.572 1.00 0.00 C ATOM 389 CG2 VAL A 26 -2.612 7.317 -0.310 1.00 0.00 C ATOM 0 H VAL A 26 0.858 5.172 -0.361 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.773 5.031 -1.604 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.694 5.688 0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.624 7.768 1.463 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.552 6.586 0.841 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.077 7.979 -0.159 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.907 7.838 0.601 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.356 8.046 -1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.439 6.698 -0.658 1.00 0.00 H new ATOM 399 N ILE A 27 0.130 6.222 -3.402 1.00 0.00 N ATOM 400 CA ILE A 27 0.492 7.071 -4.531 1.00 0.00 C ATOM 401 C ILE A 27 -0.628 7.114 -5.567 1.00 0.00 C ATOM 402 O ILE A 27 -0.568 7.978 -6.467 1.00 0.00 O ATOM 403 CB ILE A 27 1.790 6.583 -5.207 1.00 0.00 C ATOM 404 CG1 ILE A 27 2.209 7.545 -6.321 1.00 0.00 C ATOM 405 CG2 ILE A 27 1.609 5.175 -5.756 1.00 0.00 C ATOM 406 CD1 ILE A 27 3.704 7.595 -6.547 1.00 0.00 C ATOM 407 OXT ILE A 27 -1.555 6.283 -5.470 1.00 0.00 O ATOM 0 H ILE A 27 0.522 5.281 -3.438 1.00 0.00 H new ATOM 0 HA ILE A 27 0.654 8.074 -4.136 1.00 0.00 H new ATOM 0 HB ILE A 27 2.581 6.560 -4.457 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.719 7.249 -7.249 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.853 8.546 -6.078 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.535 4.847 -6.229 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.358 4.496 -4.941 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.805 5.172 -6.492 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.927 8.297 -7.350 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.200 7.921 -5.632 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.064 6.603 -6.821 1.00 0.00 H new TER 419 ILE A 27