USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 12 MET CE :methyl 156:sc= -0.812 (180deg=-0.972) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0398 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0299 K(o=-0.03,f=-2.1!) USER MOD Single : A 25 GLN : amide:sc= -1.14 X(o=-1.1,f=-0.75) USER MOD Single : A 26 GLN : amide:sc=-0.000592 K(o=-0.00059,f=-1.4!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.830 -3.442 8.167 1.00 0.00 N ATOM 33 CA ASP A 3 4.890 -2.719 7.411 1.00 0.00 C ATOM 34 C ASP A 3 5.777 -3.741 6.701 1.00 0.00 C ATOM 35 O ASP A 3 6.299 -3.492 5.633 1.00 0.00 O ATOM 36 CB ASP A 3 5.734 -1.887 8.378 1.00 0.00 C ATOM 37 CG ASP A 3 4.853 -0.829 9.044 1.00 0.00 C ATOM 38 OD1 ASP A 3 3.784 -0.563 8.520 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.261 -0.303 10.066 1.00 0.00 O ATOM 0 HA ASP A 3 4.433 -2.055 6.677 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.181 -2.532 9.135 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.554 -1.408 7.842 1.00 0.00 H new ATOM 44 N GLU A 4 5.943 -4.897 7.284 1.00 0.00 N ATOM 45 CA GLU A 4 6.782 -5.944 6.637 1.00 0.00 C ATOM 46 C GLU A 4 5.986 -6.587 5.503 1.00 0.00 C ATOM 47 O GLU A 4 6.405 -6.597 4.362 1.00 0.00 O ATOM 48 CB GLU A 4 7.153 -7.013 7.668 1.00 0.00 C ATOM 49 CG GLU A 4 8.251 -7.912 7.099 1.00 0.00 C ATOM 50 CD GLU A 4 8.551 -9.040 8.088 1.00 0.00 C ATOM 51 OE1 GLU A 4 7.895 -9.090 9.115 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.432 -9.833 7.801 1.00 0.00 O ATOM 0 H GLU A 4 5.534 -5.161 8.180 1.00 0.00 H new ATOM 0 HA GLU A 4 7.693 -5.494 6.242 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.495 -6.541 8.589 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.276 -7.608 7.922 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.936 -8.328 6.142 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.153 -7.329 6.912 1.00 0.00 H new ATOM 59 N ASP A 5 4.835 -7.119 5.808 1.00 0.00 N ATOM 60 CA ASP A 5 3.998 -7.746 4.747 1.00 0.00 C ATOM 61 C ASP A 5 3.561 -6.671 3.750 1.00 0.00 C ATOM 62 O ASP A 5 3.519 -6.895 2.556 1.00 0.00 O ATOM 63 CB ASP A 5 2.760 -8.383 5.383 1.00 0.00 C ATOM 64 CG ASP A 5 1.915 -9.052 4.299 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.349 -9.063 3.159 1.00 0.00 O ATOM 66 OD2 ASP A 5 0.848 -9.545 4.628 1.00 0.00 O ATOM 0 H ASP A 5 4.438 -7.147 6.747 1.00 0.00 H new ATOM 0 HA ASP A 5 4.575 -8.513 4.231 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.060 -9.118 6.130 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.173 -7.624 5.900 1.00 0.00 H new ATOM 71 N PHE A 6 3.234 -5.504 4.233 1.00 0.00 N ATOM 72 CA PHE A 6 2.812 -4.406 3.319 1.00 0.00 C ATOM 73 C PHE A 6 3.917 -4.125 2.298 1.00 0.00 C ATOM 74 O PHE A 6 3.718 -4.235 1.105 1.00 0.00 O ATOM 75 CB PHE A 6 2.549 -3.141 4.138 1.00 0.00 C ATOM 76 CG PHE A 6 2.165 -2.010 3.214 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.160 -1.269 2.564 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.815 -1.703 3.007 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.804 -0.220 1.707 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.459 -0.655 2.151 1.00 0.00 C ATOM 81 CZ PHE A 6 1.453 0.087 1.501 1.00 0.00 C ATOM 0 H PHE A 6 3.241 -5.263 5.224 1.00 0.00 H new ATOM 0 HA PHE A 6 1.904 -4.704 2.794 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.752 -3.322 4.859 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.439 -2.873 4.707 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.201 -1.506 2.724 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.048 -2.275 3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.571 0.352 1.205 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.583 -0.418 1.992 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.178 0.896 0.841 1.00 0.00 H new ATOM 91 N ARG A 7 5.080 -3.754 2.759 1.00 0.00 N ATOM 92 CA ARG A 7 6.192 -3.439 1.818 1.00 0.00 C ATOM 93 C ARG A 7 6.361 -4.576 0.806 1.00 0.00 C ATOM 94 O ARG A 7 6.673 -4.351 -0.346 1.00 0.00 O ATOM 95 CB ARG A 7 7.491 -3.265 2.612 1.00 0.00 C ATOM 96 CG ARG A 7 8.591 -2.740 1.688 1.00 0.00 C ATOM 97 CD ARG A 7 9.890 -2.585 2.477 1.00 0.00 C ATOM 98 NE ARG A 7 10.488 -1.250 2.191 1.00 0.00 N ATOM 99 CZ ARG A 7 10.670 -0.866 0.957 1.00 0.00 C ATOM 100 NH1 ARG A 7 10.326 -1.648 -0.028 1.00 0.00 N ATOM 101 NH2 ARG A 7 11.198 0.302 0.711 1.00 0.00 N ATOM 0 H ARG A 7 5.308 -3.655 3.748 1.00 0.00 H new ATOM 0 HA ARG A 7 5.960 -2.518 1.283 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.334 -2.571 3.438 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.793 -4.217 3.049 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.739 -3.427 0.855 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.296 -1.781 1.262 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.694 -2.687 3.544 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.590 -3.375 2.205 1.00 0.00 H new ATOM 0 HE ARG A 7 10.755 -0.636 2.960 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.914 -2.561 0.165 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.469 -1.347 -0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.467 0.913 1.482 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.341 0.604 -0.253 1.00 0.00 H new ATOM 115 N ALA A 8 6.166 -5.794 1.228 1.00 0.00 N ATOM 116 CA ALA A 8 6.313 -6.944 0.291 1.00 0.00 C ATOM 117 C ALA A 8 5.222 -6.898 -0.784 1.00 0.00 C ATOM 118 O ALA A 8 5.408 -7.369 -1.888 1.00 0.00 O ATOM 119 CB ALA A 8 6.185 -8.251 1.075 1.00 0.00 C ATOM 0 H ALA A 8 5.911 -6.044 2.183 1.00 0.00 H new ATOM 0 HA ALA A 8 7.290 -6.886 -0.189 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.292 -9.096 0.394 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.965 -8.297 1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.207 -8.293 1.555 1.00 0.00 H new ATOM 125 N VAL A 9 4.076 -6.361 -0.466 1.00 0.00 N ATOM 126 CA VAL A 9 2.969 -6.316 -1.467 1.00 0.00 C ATOM 127 C VAL A 9 3.260 -5.292 -2.571 1.00 0.00 C ATOM 128 O VAL A 9 3.091 -5.573 -3.740 1.00 0.00 O ATOM 129 CB VAL A 9 1.663 -5.938 -0.766 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.569 -5.726 -1.812 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.248 -7.066 0.182 1.00 0.00 C ATOM 0 H VAL A 9 3.857 -5.952 0.442 1.00 0.00 H new ATOM 0 HA VAL A 9 2.883 -7.302 -1.923 1.00 0.00 H new ATOM 0 HB VAL A 9 1.808 -5.019 -0.197 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.363 -5.457 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.864 -4.925 -2.489 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.425 -6.646 -2.379 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.317 -6.797 0.682 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.102 -7.984 -0.387 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.028 -7.221 0.927 1.00 0.00 H new ATOM 161 N GLY A 11 6.231 -3.308 -2.506 1.00 0.00 N ATOM 162 CA GLY A 11 7.704 -3.137 -2.636 1.00 0.00 C ATOM 163 C GLY A 11 8.112 -1.749 -2.141 1.00 0.00 C ATOM 164 O GLY A 11 9.179 -1.259 -2.450 1.00 0.00 O ATOM 0 HA2 GLY A 11 8.220 -3.905 -2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.003 -3.264 -3.676 1.00 0.00 H new ATOM 168 N MET A 12 7.272 -1.111 -1.373 1.00 0.00 N ATOM 169 CA MET A 12 7.615 0.246 -0.864 1.00 0.00 C ATOM 170 C MET A 12 6.978 0.449 0.514 1.00 0.00 C ATOM 171 O MET A 12 6.030 -0.218 0.874 1.00 0.00 O ATOM 172 CB MET A 12 7.088 1.307 -1.833 1.00 0.00 C ATOM 173 CG MET A 12 5.562 1.362 -1.748 1.00 0.00 C ATOM 174 SD MET A 12 4.877 1.714 -3.388 1.00 0.00 S ATOM 175 CE MET A 12 5.465 3.420 -3.517 1.00 0.00 C ATOM 0 H MET A 12 6.365 -1.470 -1.077 1.00 0.00 H new ATOM 0 HA MET A 12 8.698 0.339 -0.782 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.512 2.281 -1.588 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.398 1.071 -2.851 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.174 0.414 -1.376 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.254 2.132 -1.041 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.541 3.700 -4.568 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.764 4.086 -3.014 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.445 3.503 -3.048 1.00 0.00 H new ATOM 185 N THR A 13 7.495 1.364 1.287 1.00 0.00 N ATOM 186 CA THR A 13 6.923 1.608 2.641 1.00 0.00 C ATOM 187 C THR A 13 5.583 2.335 2.509 1.00 0.00 C ATOM 188 O THR A 13 5.335 3.025 1.540 1.00 0.00 O ATOM 189 CB THR A 13 7.888 2.474 3.453 1.00 0.00 C ATOM 190 OG1 THR A 13 8.432 3.483 2.615 1.00 0.00 O ATOM 191 CG2 THR A 13 9.017 1.605 4.009 1.00 0.00 C ATOM 0 H THR A 13 8.290 1.954 1.039 1.00 0.00 H new ATOM 0 HA THR A 13 6.772 0.654 3.146 1.00 0.00 H new ATOM 0 HB THR A 13 7.352 2.937 4.281 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.049 4.041 3.133 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.703 2.225 4.587 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.598 0.831 4.652 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.557 1.139 3.185 1.00 0.00 H new ATOM 199 N ARG A 14 4.720 2.188 3.477 1.00 0.00 N ATOM 200 CA ARG A 14 3.400 2.877 3.407 1.00 0.00 C ATOM 201 C ARG A 14 3.617 4.377 3.191 1.00 0.00 C ATOM 202 O ARG A 14 2.794 5.054 2.608 1.00 0.00 O ATOM 203 CB ARG A 14 2.634 2.656 4.714 1.00 0.00 C ATOM 204 CG ARG A 14 2.344 1.163 4.895 1.00 0.00 C ATOM 205 CD ARG A 14 1.283 0.980 5.987 1.00 0.00 C ATOM 206 NE ARG A 14 -0.036 1.438 5.464 1.00 0.00 N ATOM 207 CZ ARG A 14 -1.137 1.160 6.113 1.00 0.00 C ATOM 208 NH1 ARG A 14 -1.092 0.453 7.211 1.00 0.00 N ATOM 209 NH2 ARG A 14 -2.284 1.594 5.665 1.00 0.00 N ATOM 0 H ARG A 14 4.871 1.622 4.312 1.00 0.00 H new ATOM 0 HA ARG A 14 2.824 2.469 2.577 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.217 3.028 5.556 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.701 3.219 4.700 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.994 0.733 3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.257 0.634 5.167 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.227 -0.067 6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.555 1.551 6.875 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.080 1.971 4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.196 0.116 7.564 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.952 0.238 7.715 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.321 2.149 4.810 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.143 1.378 6.170 1.00 0.00 H new ATOM 223 N SER A 15 4.720 4.905 3.651 1.00 0.00 N ATOM 224 CA SER A 15 4.971 6.365 3.476 1.00 0.00 C ATOM 225 C SER A 15 5.006 6.686 1.982 1.00 0.00 C ATOM 226 O SER A 15 4.416 7.647 1.529 1.00 0.00 O ATOM 227 CB SER A 15 6.310 6.741 4.112 1.00 0.00 C ATOM 228 OG SER A 15 6.320 6.316 5.469 1.00 0.00 O ATOM 0 H SER A 15 5.455 4.391 4.138 1.00 0.00 H new ATOM 0 HA SER A 15 4.177 6.934 3.959 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.129 6.273 3.566 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.463 7.819 4.055 1.00 0.00 H new ATOM 0 HG SER A 15 7.177 6.554 5.880 1.00 0.00 H new ATOM 234 N ALA A 16 5.685 5.881 1.213 1.00 0.00 N ATOM 235 CA ALA A 16 5.759 6.137 -0.252 1.00 0.00 C ATOM 236 C ALA A 16 4.419 5.769 -0.891 1.00 0.00 C ATOM 237 O ALA A 16 3.899 6.484 -1.725 1.00 0.00 O ATOM 238 CB ALA A 16 6.870 5.282 -0.863 1.00 0.00 C ATOM 0 H ALA A 16 6.192 5.057 1.536 1.00 0.00 H new ATOM 0 HA ALA A 16 5.975 7.190 -0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.925 5.469 -1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.823 5.539 -0.401 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.655 4.228 -0.689 1.00 0.00 H new ATOM 244 N PHE A 17 3.854 4.659 -0.502 1.00 0.00 N ATOM 245 CA PHE A 17 2.547 4.242 -1.086 1.00 0.00 C ATOM 246 C PHE A 17 1.509 5.334 -0.823 1.00 0.00 C ATOM 247 O PHE A 17 0.665 5.613 -1.650 1.00 0.00 O ATOM 248 CB PHE A 17 2.091 2.933 -0.437 1.00 0.00 C ATOM 249 CG PHE A 17 0.954 2.345 -1.239 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.206 1.761 -2.486 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.352 2.380 -0.733 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.152 1.215 -3.230 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.405 1.834 -1.477 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.153 1.251 -2.725 1.00 0.00 C ATOM 0 H PHE A 17 4.241 4.023 0.195 1.00 0.00 H new ATOM 0 HA PHE A 17 2.656 4.091 -2.160 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.921 2.228 -0.392 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.771 3.115 0.589 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.213 1.731 -2.875 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.546 2.828 0.230 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.346 0.766 -4.193 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.412 1.863 -1.088 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.966 0.829 -3.298 1.00 0.00 H new ATOM 264 N ALA A 18 1.569 5.958 0.323 1.00 0.00 N ATOM 265 CA ALA A 18 0.591 7.037 0.633 1.00 0.00 C ATOM 266 C ALA A 18 0.675 8.122 -0.444 1.00 0.00 C ATOM 267 O ALA A 18 -0.203 8.950 -0.576 1.00 0.00 O ATOM 268 CB ALA A 18 0.923 7.648 1.996 1.00 0.00 C ATOM 0 H ALA A 18 2.252 5.767 1.056 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.416 6.621 0.656 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.208 8.438 2.224 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.868 6.876 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.930 8.065 1.972 1.00 0.00 H new ATOM 274 N ASN A 19 1.733 8.124 -1.209 1.00 0.00 N ATOM 275 CA ASN A 19 1.885 9.153 -2.277 1.00 0.00 C ATOM 276 C ASN A 19 0.729 9.049 -3.282 1.00 0.00 C ATOM 277 O ASN A 19 0.317 10.032 -3.868 1.00 0.00 O ATOM 278 CB ASN A 19 3.210 8.926 -3.009 1.00 0.00 C ATOM 279 CG ASN A 19 3.534 10.147 -3.871 1.00 0.00 C ATOM 280 OD1 ASN A 19 2.968 11.206 -3.683 1.00 0.00 O ATOM 281 ND2 ASN A 19 4.425 10.044 -4.817 1.00 0.00 N ATOM 0 H ASN A 19 2.500 7.456 -1.140 1.00 0.00 H new ATOM 0 HA ASN A 19 1.873 10.143 -1.822 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.010 8.753 -2.289 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.145 8.035 -3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.647 10.852 -5.399 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.900 9.156 -4.975 1.00 0.00 H new ATOM 288 N LEU A 20 0.213 7.868 -3.495 1.00 0.00 N ATOM 289 CA LEU A 20 -0.911 7.701 -4.469 1.00 0.00 C ATOM 290 C LEU A 20 -2.189 8.339 -3.909 1.00 0.00 C ATOM 291 O LEU A 20 -2.374 8.414 -2.712 1.00 0.00 O ATOM 292 CB LEU A 20 -1.161 6.209 -4.699 1.00 0.00 C ATOM 293 CG LEU A 20 0.124 5.541 -5.192 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.111 4.036 -5.330 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.515 6.123 -6.551 1.00 0.00 C ATOM 0 H LEU A 20 0.520 7.010 -3.037 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.645 8.187 -5.408 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.495 5.739 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.957 6.072 -5.431 1.00 0.00 H new ATOM 0 HG LEU A 20 0.927 5.722 -4.477 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.802 3.556 -5.681 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.390 3.621 -4.361 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.913 3.857 -6.046 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.431 5.646 -6.901 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.286 5.942 -7.268 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.679 7.196 -6.454 1.00 0.00 H new ATOM 307 N PRO A 21 -3.071 8.788 -4.769 1.00 0.00 N ATOM 308 CA PRO A 21 -4.354 9.420 -4.344 1.00 0.00 C ATOM 309 C PRO A 21 -5.025 8.652 -3.200 1.00 0.00 C ATOM 310 O PRO A 21 -5.084 7.438 -3.200 1.00 0.00 O ATOM 311 CB PRO A 21 -5.202 9.378 -5.615 1.00 0.00 C ATOM 312 CG PRO A 21 -4.212 9.519 -6.721 1.00 0.00 C ATOM 313 CD PRO A 21 -2.962 8.758 -6.261 1.00 0.00 C ATOM 0 HA PRO A 21 -4.214 10.428 -3.953 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.756 8.442 -5.693 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.935 10.185 -5.631 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.602 9.105 -7.651 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.984 10.568 -6.911 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.949 7.737 -6.643 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.048 9.240 -6.607 1.00 0.00 H new ATOM 321 N LEU A 22 -5.515 9.358 -2.219 1.00 0.00 N ATOM 322 CA LEU A 22 -6.160 8.693 -1.048 1.00 0.00 C ATOM 323 C LEU A 22 -7.244 7.711 -1.508 1.00 0.00 C ATOM 324 O LEU A 22 -7.354 6.615 -0.993 1.00 0.00 O ATOM 325 CB LEU A 22 -6.791 9.765 -0.156 1.00 0.00 C ATOM 326 CG LEU A 22 -7.359 9.116 1.107 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.217 8.542 1.946 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.109 10.170 1.924 1.00 0.00 C ATOM 0 H LEU A 22 -5.497 10.377 -2.177 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.403 8.136 -0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.046 10.514 0.112 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.582 10.283 -0.698 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.042 8.314 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.623 8.080 2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.679 7.793 1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.533 9.343 2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.515 9.711 2.825 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.423 10.970 2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.923 10.581 1.327 1.00 0.00 H new ATOM 340 N TRP A 23 -8.057 8.095 -2.451 1.00 0.00 N ATOM 341 CA TRP A 23 -9.141 7.182 -2.920 1.00 0.00 C ATOM 342 C TRP A 23 -8.551 6.019 -3.727 1.00 0.00 C ATOM 343 O TRP A 23 -8.994 4.893 -3.620 1.00 0.00 O ATOM 344 CB TRP A 23 -10.118 7.968 -3.798 1.00 0.00 C ATOM 345 CG TRP A 23 -9.449 8.338 -5.082 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.869 9.534 -5.338 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.281 7.535 -6.285 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.355 9.514 -6.622 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.584 8.304 -7.246 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.663 6.226 -6.631 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -8.276 7.793 -8.507 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.354 5.709 -7.900 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.662 6.491 -8.836 1.00 0.00 C ATOM 0 H TRP A 23 -8.020 9.001 -2.919 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.663 6.777 -2.053 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -11.006 7.369 -3.998 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.450 8.866 -3.277 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.816 10.367 -4.652 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.866 10.298 -7.055 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.196 5.616 -5.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.743 8.400 -9.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.651 4.703 -8.156 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.428 6.087 -9.810 1.00 0.00 H new ATOM 364 N ARG A 24 -7.569 6.282 -4.543 1.00 0.00 N ATOM 365 CA ARG A 24 -6.968 5.192 -5.368 1.00 0.00 C ATOM 366 C ARG A 24 -6.361 4.107 -4.472 1.00 0.00 C ATOM 367 O ARG A 24 -6.507 2.929 -4.731 1.00 0.00 O ATOM 368 CB ARG A 24 -5.870 5.773 -6.259 1.00 0.00 C ATOM 369 CG ARG A 24 -5.305 4.667 -7.152 1.00 0.00 C ATOM 370 CD ARG A 24 -4.264 5.257 -8.104 1.00 0.00 C ATOM 371 NE ARG A 24 -2.920 4.702 -7.780 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.951 4.797 -8.648 1.00 0.00 C ATOM 373 NH1 ARG A 24 -2.170 5.348 -9.810 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.766 4.335 -8.357 1.00 0.00 N ATOM 0 H ARG A 24 -7.155 7.205 -4.676 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.754 4.748 -5.980 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.272 6.581 -6.871 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.077 6.202 -5.646 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.852 3.887 -6.540 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.109 4.199 -7.721 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.526 5.023 -9.136 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.251 6.343 -8.017 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.758 4.248 -6.881 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.098 5.704 -10.039 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.413 5.423 -10.490 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.597 3.899 -7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.009 4.410 -9.036 1.00 0.00 H new ATOM 388 N GLN A 25 -5.667 4.486 -3.434 1.00 0.00 N ATOM 389 CA GLN A 25 -5.049 3.461 -2.543 1.00 0.00 C ATOM 390 C GLN A 25 -6.102 2.427 -2.131 1.00 0.00 C ATOM 391 O GLN A 25 -5.841 1.241 -2.113 1.00 0.00 O ATOM 392 CB GLN A 25 -4.467 4.136 -1.303 1.00 0.00 C ATOM 393 CG GLN A 25 -3.284 5.022 -1.714 1.00 0.00 C ATOM 394 CD GLN A 25 -2.666 5.655 -0.467 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.747 6.853 -0.274 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.046 4.894 0.392 1.00 0.00 N ATOM 0 H GLN A 25 -5.501 5.456 -3.164 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.247 2.956 -3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.231 4.736 -0.810 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.140 3.384 -0.585 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.537 4.429 -2.242 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.619 5.799 -2.402 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.979 3.889 0.228 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.628 5.303 1.227 1.00 0.00 H new ATOM 405 N GLN A 26 -7.294 2.857 -1.811 1.00 0.00 N ATOM 406 CA GLN A 26 -8.352 1.874 -1.436 1.00 0.00 C ATOM 407 C GLN A 26 -8.631 0.976 -2.641 1.00 0.00 C ATOM 408 O GLN A 26 -8.840 -0.214 -2.514 1.00 0.00 O ATOM 409 CB GLN A 26 -9.636 2.608 -1.042 1.00 0.00 C ATOM 410 CG GLN A 26 -9.394 3.421 0.232 1.00 0.00 C ATOM 411 CD GLN A 26 -10.665 4.195 0.596 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.554 4.343 -0.219 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.787 4.696 1.795 1.00 0.00 N ATOM 0 H GLN A 26 -7.579 3.836 -1.793 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.014 1.277 -0.589 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.953 3.267 -1.851 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.441 1.891 -0.880 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.112 2.758 1.050 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.565 4.113 0.082 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.040 4.571 2.478 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.629 5.212 2.049 1.00 0.00 H new ATOM 422 N ASN A 27 -8.627 1.546 -3.815 1.00 0.00 N ATOM 423 CA ASN A 27 -8.875 0.743 -5.045 1.00 0.00 C ATOM 424 C ASN A 27 -7.785 -0.325 -5.185 1.00 0.00 C ATOM 425 O ASN A 27 -8.068 -1.495 -5.351 1.00 0.00 O ATOM 426 CB ASN A 27 -8.840 1.669 -6.265 1.00 0.00 C ATOM 427 CG ASN A 27 -9.312 0.908 -7.505 1.00 0.00 C ATOM 428 OD1 ASN A 27 -8.516 0.552 -8.352 1.00 0.00 O ATOM 429 ND2 ASN A 27 -10.582 0.639 -7.648 1.00 0.00 N ATOM 0 H ASN A 27 -8.462 2.540 -3.975 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.850 0.260 -4.978 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.478 2.536 -6.094 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.828 2.044 -6.420 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.906 0.130 -8.470 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.250 0.938 -6.937 1.00 0.00 H new ATOM 436 N LEU A 28 -6.544 0.071 -5.125 1.00 0.00 N ATOM 437 CA LEU A 28 -5.433 -0.917 -5.249 1.00 0.00 C ATOM 438 C LEU A 28 -5.352 -1.786 -3.990 1.00 0.00 C ATOM 439 O LEU A 28 -4.962 -2.936 -4.046 1.00 0.00 O ATOM 440 CB LEU A 28 -4.105 -0.173 -5.413 1.00 0.00 C ATOM 441 CG LEU A 28 -4.206 0.839 -6.555 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.832 1.472 -6.790 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.661 0.128 -7.832 1.00 0.00 C ATOM 0 H LEU A 28 -6.249 1.039 -4.995 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.624 -1.549 -6.117 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.849 0.339 -4.485 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.304 -0.884 -5.617 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.929 1.612 -6.294 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.899 2.194 -7.603 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.504 1.977 -5.882 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.114 0.695 -7.052 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.733 0.851 -8.645 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.938 -0.644 -8.096 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.636 -0.329 -7.666 1.00 0.00 H new ATOM 455 N ARG A 29 -5.689 -1.244 -2.853 1.00 0.00 N ATOM 456 CA ARG A 29 -5.617 -2.049 -1.599 1.00 0.00 C ATOM 457 C ARG A 29 -6.823 -2.987 -1.491 1.00 0.00 C ATOM 458 O ARG A 29 -6.686 -4.135 -1.117 1.00 0.00 O ATOM 459 CB ARG A 29 -5.580 -1.106 -0.393 1.00 0.00 C ATOM 460 CG ARG A 29 -4.209 -0.426 -0.327 1.00 0.00 C ATOM 461 CD ARG A 29 -4.176 0.552 0.848 1.00 0.00 C ATOM 462 NE ARG A 29 -5.205 1.608 0.639 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.562 2.381 1.627 1.00 0.00 C ATOM 464 NH1 ARG A 29 -5.018 2.232 2.805 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.464 3.304 1.437 1.00 0.00 N ATOM 0 H ARG A 29 -6.010 -0.283 -2.737 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.711 -2.655 -1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.367 -0.357 -0.478 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.768 -1.663 0.525 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.426 -1.175 -0.211 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.009 0.103 -1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.366 0.023 1.782 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.187 1.003 0.933 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.632 1.727 -0.280 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.313 1.510 2.953 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.298 2.837 3.577 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.889 3.420 0.517 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.744 3.909 2.208 1.00 0.00 H new ATOM 479 N ARG A 30 -8.000 -2.524 -1.809 1.00 0.00 N ATOM 480 CA ARG A 30 -9.190 -3.417 -1.704 1.00 0.00 C ATOM 481 C ARG A 30 -9.053 -4.550 -2.724 1.00 0.00 C ATOM 482 O ARG A 30 -9.378 -5.688 -2.449 1.00 0.00 O ATOM 483 CB ARG A 30 -10.468 -2.619 -1.980 1.00 0.00 C ATOM 484 CG ARG A 30 -11.687 -3.490 -1.673 1.00 0.00 C ATOM 485 CD ARG A 30 -12.950 -2.628 -1.686 1.00 0.00 C ATOM 486 NE ARG A 30 -12.950 -1.735 -0.492 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.756 -0.711 -0.440 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.561 -0.462 -1.437 1.00 0.00 N ATOM 489 NH2 ARG A 30 -13.757 0.065 0.609 1.00 0.00 N ATOM 0 H ARG A 30 -8.190 -1.576 -2.134 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.248 -3.833 -0.698 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.487 -1.718 -1.366 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.491 -2.296 -3.021 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.772 -4.288 -2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.570 -3.967 -0.700 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.989 -2.034 -2.599 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.837 -3.262 -1.680 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.318 -1.925 0.286 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.560 -1.068 -2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.191 0.339 -1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.128 -0.129 1.388 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.387 0.866 0.650 1.00 0.00 H new ATOM 503 N GLU A 31 -8.563 -4.250 -3.896 1.00 0.00 N ATOM 504 CA GLU A 31 -8.396 -5.312 -4.929 1.00 0.00 C ATOM 505 C GLU A 31 -7.461 -6.393 -4.385 1.00 0.00 C ATOM 506 O GLU A 31 -7.437 -7.509 -4.866 1.00 0.00 O ATOM 507 CB GLU A 31 -7.773 -4.704 -6.190 1.00 0.00 C ATOM 508 CG GLU A 31 -8.840 -3.947 -6.982 1.00 0.00 C ATOM 509 CD GLU A 31 -8.195 -3.296 -8.208 1.00 0.00 C ATOM 510 OE1 GLU A 31 -6.977 -3.296 -8.283 1.00 0.00 O ATOM 511 OE2 GLU A 31 -8.930 -2.808 -9.050 1.00 0.00 O ATOM 0 H GLU A 31 -8.271 -3.316 -4.183 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.367 -5.743 -5.171 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.962 -4.028 -5.917 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.338 -5.490 -6.807 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.631 -4.630 -7.293 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.304 -3.186 -6.354 1.00 0.00 H new ATOM 518 N ARG A 32 -6.675 -6.062 -3.396 1.00 0.00 N ATOM 519 CA ARG A 32 -5.719 -7.056 -2.831 1.00 0.00 C ATOM 520 C ARG A 32 -6.132 -7.449 -1.408 1.00 0.00 C ATOM 521 O ARG A 32 -5.403 -8.126 -0.711 1.00 0.00 O ATOM 522 CB ARG A 32 -4.318 -6.445 -2.804 1.00 0.00 C ATOM 523 CG ARG A 32 -3.814 -6.263 -4.235 1.00 0.00 C ATOM 524 CD ARG A 32 -2.422 -5.631 -4.210 1.00 0.00 C ATOM 525 NE ARG A 32 -2.182 -4.910 -5.491 1.00 0.00 N ATOM 526 CZ ARG A 32 -2.208 -5.560 -6.622 1.00 0.00 C ATOM 527 NH1 ARG A 32 -2.435 -6.845 -6.630 1.00 0.00 N ATOM 528 NH2 ARG A 32 -2.006 -4.926 -7.744 1.00 0.00 N ATOM 0 H ARG A 32 -6.654 -5.143 -2.954 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.725 -7.949 -3.456 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.338 -5.484 -2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.639 -7.091 -2.247 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.778 -7.226 -4.744 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.502 -5.631 -4.796 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.339 -4.941 -3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.664 -6.401 -4.066 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.997 -3.907 -5.484 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.592 -7.341 -5.752 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.455 -7.354 -7.514 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.828 -3.922 -7.737 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.026 -5.435 -8.628 1.00 0.00 H new ATOM 542 N GLY A 33 -7.290 -7.038 -0.966 1.00 0.00 N ATOM 543 CA GLY A 33 -7.734 -7.416 0.408 1.00 0.00 C ATOM 544 C GLY A 33 -6.969 -6.593 1.449 1.00 0.00 C ATOM 545 O GLY A 33 -6.468 -7.120 2.422 1.00 0.00 O ATOM 0 H GLY A 33 -7.945 -6.460 -1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.805 -7.245 0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.563 -8.479 0.575 1.00 0.00 H new