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 Set 1.1: A 13 THR OG1 : rot 116:sc= 0.206 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= -0.279 USER MOD Single : A 12 MET CE :methyl 156:sc= -0.221 (180deg=-2.68) USER MOD Single : A 19 ASN : amide:sc= -5.6! C(o=-5.6!,f=-2.9!) USER MOD Single : A 25 GLN : amide:sc= -1.03 K(o=-1,f=-2.8) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 4.395 -3.296 8.298 1.00 0.00 N ATOM 33 CA ASP A 3 5.268 -2.622 7.297 1.00 0.00 C ATOM 34 C ASP A 3 6.104 -3.679 6.577 1.00 0.00 C ATOM 35 O ASP A 3 6.413 -3.553 5.409 1.00 0.00 O ATOM 36 CB ASP A 3 6.191 -1.629 8.006 1.00 0.00 C ATOM 37 CG ASP A 3 5.353 -0.515 8.636 1.00 0.00 C ATOM 38 OD1 ASP A 3 4.196 -0.390 8.268 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.882 0.195 9.475 1.00 0.00 O ATOM 0 HA ASP A 3 4.654 -2.084 6.575 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.772 -2.140 8.774 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.902 -1.207 7.296 1.00 0.00 H new ATOM 44 N GLU A 4 6.464 -4.728 7.265 1.00 0.00 N ATOM 45 CA GLU A 4 7.266 -5.804 6.618 1.00 0.00 C ATOM 46 C GLU A 4 6.399 -6.508 5.575 1.00 0.00 C ATOM 47 O GLU A 4 6.773 -6.638 4.426 1.00 0.00 O ATOM 48 CB GLU A 4 7.712 -6.815 7.675 1.00 0.00 C ATOM 49 CG GLU A 4 8.775 -7.741 7.079 1.00 0.00 C ATOM 50 CD GLU A 4 9.147 -8.816 8.101 1.00 0.00 C ATOM 51 OE1 GLU A 4 8.571 -8.808 9.177 1.00 0.00 O ATOM 52 OE2 GLU A 4 10.002 -9.629 7.792 1.00 0.00 O ATOM 0 H GLU A 4 6.237 -4.886 8.247 1.00 0.00 H new ATOM 0 HA GLU A 4 8.145 -5.372 6.140 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.114 -6.295 8.545 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.858 -7.398 8.019 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.398 -8.206 6.168 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.659 -7.166 6.802 1.00 0.00 H new ATOM 59 N ASP A 5 5.238 -6.957 5.966 1.00 0.00 N ATOM 60 CA ASP A 5 4.341 -7.648 4.999 1.00 0.00 C ATOM 61 C ASP A 5 3.869 -6.644 3.945 1.00 0.00 C ATOM 62 O ASP A 5 3.815 -6.942 2.768 1.00 0.00 O ATOM 63 CB ASP A 5 3.130 -8.213 5.743 1.00 0.00 C ATOM 64 CG ASP A 5 2.409 -9.227 4.852 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.923 -9.518 3.784 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.357 -9.697 5.253 1.00 0.00 O ATOM 0 H ASP A 5 4.872 -6.875 6.915 1.00 0.00 H new ATOM 0 HA ASP A 5 4.881 -8.462 4.514 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.450 -8.690 6.670 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.450 -7.406 6.018 1.00 0.00 H new ATOM 71 N PHE A 6 3.526 -5.457 4.361 1.00 0.00 N ATOM 72 CA PHE A 6 3.062 -4.427 3.390 1.00 0.00 C ATOM 73 C PHE A 6 4.116 -4.232 2.296 1.00 0.00 C ATOM 74 O PHE A 6 3.854 -4.428 1.126 1.00 0.00 O ATOM 75 CB PHE A 6 2.845 -3.102 4.125 1.00 0.00 C ATOM 76 CG PHE A 6 2.411 -2.043 3.139 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.369 -1.258 2.487 1.00 0.00 C ATOM 78 CD2 PHE A 6 1.049 -1.847 2.879 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.965 -0.276 1.574 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.646 -0.866 1.966 1.00 0.00 C ATOM 81 CZ PHE A 6 1.604 -0.080 1.314 1.00 0.00 C ATOM 0 H PHE A 6 3.547 -5.155 5.335 1.00 0.00 H new ATOM 0 HA PHE A 6 2.128 -4.755 2.935 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.089 -3.224 4.900 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.765 -2.795 4.623 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.419 -1.410 2.688 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.310 -2.453 3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.704 0.330 1.071 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.404 -0.715 1.764 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.292 0.678 0.610 1.00 0.00 H new ATOM 91 N ARG A 7 5.302 -3.838 2.668 1.00 0.00 N ATOM 92 CA ARG A 7 6.365 -3.599 1.652 1.00 0.00 C ATOM 93 C ARG A 7 6.458 -4.797 0.701 1.00 0.00 C ATOM 94 O ARG A 7 6.744 -4.649 -0.471 1.00 0.00 O ATOM 95 CB ARG A 7 7.708 -3.405 2.363 1.00 0.00 C ATOM 96 CG ARG A 7 8.795 -3.101 1.330 1.00 0.00 C ATOM 97 CD ARG A 7 10.105 -2.780 2.049 1.00 0.00 C ATOM 98 NE ARG A 7 10.655 -4.026 2.652 1.00 0.00 N ATOM 99 CZ ARG A 7 11.891 -4.060 3.073 1.00 0.00 C ATOM 100 NH1 ARG A 7 12.645 -3.001 2.971 1.00 0.00 N ATOM 101 NH2 ARG A 7 12.370 -5.155 3.596 1.00 0.00 N ATOM 0 H ARG A 7 5.582 -3.671 3.635 1.00 0.00 H new ATOM 0 HA ARG A 7 6.120 -2.706 1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.636 -2.589 3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.967 -4.302 2.925 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.931 -3.956 0.667 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.494 -2.259 0.707 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.823 -2.354 1.348 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.934 -2.032 2.824 1.00 0.00 H new ATOM 0 HE ARG A 7 10.065 -4.854 2.736 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.270 -2.145 2.562 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.610 -3.028 3.300 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.780 -5.983 3.676 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.335 -5.183 3.925 1.00 0.00 H new ATOM 115 N ALA A 8 6.230 -5.981 1.196 1.00 0.00 N ATOM 116 CA ALA A 8 6.305 -7.187 0.321 1.00 0.00 C ATOM 117 C ALA A 8 5.139 -7.197 -0.671 1.00 0.00 C ATOM 118 O ALA A 8 5.230 -7.768 -1.740 1.00 0.00 O ATOM 119 CB ALA A 8 6.230 -8.443 1.192 1.00 0.00 C ATOM 0 H ALA A 8 5.994 -6.167 2.171 1.00 0.00 H new ATOM 0 HA ALA A 8 7.244 -7.166 -0.233 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.284 -9.329 0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.063 -8.448 1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.290 -8.448 1.743 1.00 0.00 H new ATOM 125 N VAL A 9 4.035 -6.596 -0.321 1.00 0.00 N ATOM 126 CA VAL A 9 2.855 -6.608 -1.237 1.00 0.00 C ATOM 127 C VAL A 9 3.000 -5.554 -2.342 1.00 0.00 C ATOM 128 O VAL A 9 2.788 -5.839 -3.504 1.00 0.00 O ATOM 129 CB VAL A 9 1.585 -6.320 -0.435 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.404 -6.165 -1.394 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.313 -7.482 0.524 1.00 0.00 C ATOM 0 H VAL A 9 3.897 -6.097 0.558 1.00 0.00 H new ATOM 0 HA VAL A 9 2.795 -7.592 -1.702 1.00 0.00 H new ATOM 0 HB VAL A 9 1.715 -5.401 0.136 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.503 -5.960 -0.825 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.597 -5.339 -2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.274 -7.086 -1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.408 -7.277 1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.182 -8.401 -0.046 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.155 -7.596 1.206 1.00 0.00 H new ATOM 161 N GLY A 11 5.819 -3.561 -2.623 1.00 0.00 N ATOM 162 CA GLY A 11 7.262 -3.332 -2.912 1.00 0.00 C ATOM 163 C GLY A 11 7.656 -1.915 -2.493 1.00 0.00 C ATOM 164 O GLY A 11 8.617 -1.359 -2.985 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.870 -4.062 -2.377 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.456 -3.474 -3.975 1.00 0.00 H new ATOM 168 N MET A 12 6.924 -1.326 -1.588 1.00 0.00 N ATOM 169 CA MET A 12 7.256 0.059 -1.151 1.00 0.00 C ATOM 170 C MET A 12 6.738 0.280 0.273 1.00 0.00 C ATOM 171 O MET A 12 5.858 -0.417 0.739 1.00 0.00 O ATOM 172 CB MET A 12 6.600 1.067 -2.097 1.00 0.00 C ATOM 173 CG MET A 12 6.862 2.487 -1.589 1.00 0.00 C ATOM 174 SD MET A 12 6.398 3.681 -2.868 1.00 0.00 S ATOM 175 CE MET A 12 4.662 3.190 -3.019 1.00 0.00 C ATOM 0 H MET A 12 6.112 -1.743 -1.133 1.00 0.00 H new ATOM 0 HA MET A 12 8.337 0.197 -1.171 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.999 0.950 -3.104 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.527 0.882 -2.156 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.289 2.671 -0.680 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.915 2.604 -1.332 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.081 4.024 -3.412 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.582 2.340 -3.697 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.277 2.910 -2.039 1.00 0.00 H new ATOM 185 N THR A 13 7.278 1.243 0.967 1.00 0.00 N ATOM 186 CA THR A 13 6.821 1.506 2.362 1.00 0.00 C ATOM 187 C THR A 13 5.472 2.226 2.333 1.00 0.00 C ATOM 188 O THR A 13 5.155 2.934 1.399 1.00 0.00 O ATOM 189 CB THR A 13 7.848 2.388 3.074 1.00 0.00 C ATOM 190 OG1 THR A 13 8.310 3.389 2.179 1.00 0.00 O ATOM 191 CG2 THR A 13 9.027 1.534 3.541 1.00 0.00 C ATOM 0 H THR A 13 8.017 1.860 0.629 1.00 0.00 H new ATOM 0 HA THR A 13 6.717 0.560 2.893 1.00 0.00 H new ATOM 0 HB THR A 13 7.382 2.859 3.940 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.053 4.273 2.515 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.756 2.166 4.048 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.671 0.767 4.229 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.496 1.058 2.679 1.00 0.00 H new ATOM 199 N ARG A 14 4.675 2.053 3.352 1.00 0.00 N ATOM 200 CA ARG A 14 3.350 2.734 3.385 1.00 0.00 C ATOM 201 C ARG A 14 3.554 4.251 3.336 1.00 0.00 C ATOM 202 O ARG A 14 2.714 4.983 2.852 1.00 0.00 O ATOM 203 CB ARG A 14 2.610 2.360 4.673 1.00 0.00 C ATOM 204 CG ARG A 14 2.359 0.850 4.702 1.00 0.00 C ATOM 205 CD ARG A 14 1.444 0.511 5.885 1.00 0.00 C ATOM 206 NE ARG A 14 2.078 0.995 7.144 1.00 0.00 N ATOM 207 CZ ARG A 14 1.376 1.092 8.243 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.104 0.793 8.239 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.948 1.485 9.349 1.00 0.00 N ATOM 0 H ARG A 14 4.884 1.470 4.162 1.00 0.00 H new ATOM 0 HA ARG A 14 2.760 2.418 2.525 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.198 2.658 5.541 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.663 2.897 4.729 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.899 0.528 3.768 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.304 0.314 4.793 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.468 0.978 5.752 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.279 -0.565 5.936 1.00 0.00 H new ATOM 0 HE ARG A 14 3.065 1.252 7.148 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.344 0.483 7.377 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.441 0.870 9.098 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.941 1.716 9.355 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.401 1.561 10.207 1.00 0.00 H new ATOM 223 N SER A 15 4.665 4.731 3.830 1.00 0.00 N ATOM 224 CA SER A 15 4.896 6.204 3.831 1.00 0.00 C ATOM 225 C SER A 15 4.827 6.719 2.393 1.00 0.00 C ATOM 226 O SER A 15 4.123 7.662 2.093 1.00 0.00 O ATOM 227 CB SER A 15 6.274 6.513 4.420 1.00 0.00 C ATOM 228 OG SER A 15 7.280 6.044 3.531 1.00 0.00 O ATOM 0 H SER A 15 5.417 4.170 4.230 1.00 0.00 H new ATOM 0 HA SER A 15 4.133 6.693 4.437 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.383 7.586 4.577 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.382 6.036 5.394 1.00 0.00 H new ATOM 0 HG SER A 15 8.164 6.242 3.904 1.00 0.00 H new ATOM 234 N ALA A 16 5.548 6.099 1.501 1.00 0.00 N ATOM 235 CA ALA A 16 5.533 6.554 0.084 1.00 0.00 C ATOM 236 C ALA A 16 4.210 6.137 -0.560 1.00 0.00 C ATOM 237 O ALA A 16 3.706 6.791 -1.452 1.00 0.00 O ATOM 238 CB ALA A 16 6.695 5.909 -0.672 1.00 0.00 C ATOM 0 H ALA A 16 6.147 5.296 1.693 1.00 0.00 H new ATOM 0 HA ALA A 16 5.636 7.638 0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.684 6.242 -1.710 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.637 6.200 -0.208 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.594 4.824 -0.638 1.00 0.00 H new ATOM 244 N PHE A 17 3.640 5.051 -0.111 1.00 0.00 N ATOM 245 CA PHE A 17 2.347 4.592 -0.692 1.00 0.00 C ATOM 246 C PHE A 17 1.305 5.702 -0.542 1.00 0.00 C ATOM 247 O PHE A 17 0.476 5.910 -1.405 1.00 0.00 O ATOM 248 CB PHE A 17 1.870 3.338 0.045 1.00 0.00 C ATOM 249 CG PHE A 17 0.816 2.638 -0.780 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.190 1.877 -1.893 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.536 2.749 -0.430 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.213 1.229 -2.658 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.512 2.102 -1.196 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.138 1.340 -2.309 1.00 0.00 C ATOM 0 H PHE A 17 4.015 4.462 0.633 1.00 0.00 H new ATOM 0 HA PHE A 17 2.483 4.358 -1.748 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.710 2.668 0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.464 3.609 1.020 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.232 1.790 -2.162 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.825 3.334 0.431 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.502 0.643 -3.518 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.555 2.191 -0.928 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.891 0.838 -2.898 1.00 0.00 H new ATOM 264 N ALA A 18 1.346 6.421 0.546 1.00 0.00 N ATOM 265 CA ALA A 18 0.363 7.521 0.747 1.00 0.00 C ATOM 266 C ALA A 18 0.533 8.561 -0.364 1.00 0.00 C ATOM 267 O ALA A 18 -0.309 9.412 -0.569 1.00 0.00 O ATOM 268 CB ALA A 18 0.611 8.184 2.104 1.00 0.00 C ATOM 0 H ALA A 18 2.017 6.294 1.303 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.649 7.116 0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.108 8.990 2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.496 7.445 2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.622 8.591 2.131 1.00 0.00 H new ATOM 274 N ASN A 19 1.625 8.500 -1.077 1.00 0.00 N ATOM 275 CA ASN A 19 1.863 9.484 -2.173 1.00 0.00 C ATOM 276 C ASN A 19 0.803 9.323 -3.270 1.00 0.00 C ATOM 277 O ASN A 19 0.414 10.278 -3.912 1.00 0.00 O ATOM 278 CB ASN A 19 3.250 9.243 -2.773 1.00 0.00 C ATOM 279 CG ASN A 19 4.309 9.362 -1.675 1.00 0.00 C ATOM 280 OD1 ASN A 19 5.488 9.228 -1.935 1.00 0.00 O ATOM 281 ND2 ASN A 19 3.936 9.608 -0.450 1.00 0.00 N ATOM 0 H ASN A 19 2.365 7.810 -0.948 1.00 0.00 H new ATOM 0 HA ASN A 19 1.802 10.493 -1.765 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.294 8.254 -3.229 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.447 9.968 -3.563 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.634 9.688 0.289 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.946 9.721 -0.231 1.00 0.00 H new ATOM 288 N LEU A 20 0.341 8.122 -3.498 1.00 0.00 N ATOM 289 CA LEU A 20 -0.690 7.899 -4.560 1.00 0.00 C ATOM 290 C LEU A 20 -2.017 8.545 -4.144 1.00 0.00 C ATOM 291 O LEU A 20 -2.308 8.672 -2.973 1.00 0.00 O ATOM 292 CB LEU A 20 -0.906 6.395 -4.744 1.00 0.00 C ATOM 293 CG LEU A 20 0.441 5.700 -4.940 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.219 4.191 -5.050 1.00 0.00 C ATOM 295 CD2 LEU A 20 1.100 6.211 -6.224 1.00 0.00 C ATOM 0 H LEU A 20 0.632 7.283 -2.995 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.346 8.346 -5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.416 5.982 -3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.549 6.213 -5.606 1.00 0.00 H new ATOM 0 HG LEU A 20 1.089 5.915 -4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.178 3.691 -5.190 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.251 3.825 -4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.428 3.980 -5.901 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.060 5.715 -6.362 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.454 5.995 -7.075 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.255 7.287 -6.150 1.00 0.00 H new ATOM 307 N PRO A 21 -2.822 8.945 -5.098 1.00 0.00 N ATOM 308 CA PRO A 21 -4.144 9.579 -4.818 1.00 0.00 C ATOM 309 C PRO A 21 -4.911 8.848 -3.710 1.00 0.00 C ATOM 310 O PRO A 21 -4.998 7.637 -3.694 1.00 0.00 O ATOM 311 CB PRO A 21 -4.871 9.479 -6.157 1.00 0.00 C ATOM 312 CG PRO A 21 -3.783 9.583 -7.174 1.00 0.00 C ATOM 313 CD PRO A 21 -2.579 8.852 -6.570 1.00 0.00 C ATOM 0 HA PRO A 21 -4.048 10.603 -4.456 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.411 8.537 -6.247 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.603 10.279 -6.273 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.084 9.128 -8.118 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.543 10.625 -7.385 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.528 7.816 -6.905 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.638 9.325 -6.853 1.00 0.00 H new ATOM 321 N LEU A 22 -5.452 9.583 -2.780 1.00 0.00 N ATOM 322 CA LEU A 22 -6.197 8.957 -1.648 1.00 0.00 C ATOM 323 C LEU A 22 -7.194 7.912 -2.164 1.00 0.00 C ATOM 324 O LEU A 22 -7.193 6.777 -1.729 1.00 0.00 O ATOM 325 CB LEU A 22 -6.954 10.048 -0.888 1.00 0.00 C ATOM 326 CG LEU A 22 -7.159 9.617 0.565 1.00 0.00 C ATOM 327 CD1 LEU A 22 -7.859 10.737 1.338 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.025 8.357 0.602 1.00 0.00 C ATOM 0 H LEU A 22 -5.410 10.602 -2.754 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.485 8.460 -0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.396 10.984 -0.925 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.918 10.233 -1.362 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.191 9.411 1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.005 10.429 2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.245 11.637 1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.827 10.944 0.882 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.173 8.047 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.992 8.566 0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.528 7.558 0.052 1.00 0.00 H new ATOM 340 N TRP A 23 -8.056 8.284 -3.068 1.00 0.00 N ATOM 341 CA TRP A 23 -9.063 7.310 -3.585 1.00 0.00 C ATOM 342 C TRP A 23 -8.365 6.121 -4.255 1.00 0.00 C ATOM 343 O TRP A 23 -8.763 4.984 -4.090 1.00 0.00 O ATOM 344 CB TRP A 23 -9.966 8.011 -4.602 1.00 0.00 C ATOM 345 CG TRP A 23 -9.178 8.339 -5.828 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.586 9.529 -6.077 1.00 0.00 C ATOM 347 CD2 TRP A 23 -8.887 7.490 -6.975 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.949 9.465 -7.302 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.106 8.228 -7.896 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.220 6.164 -7.303 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.671 7.670 -9.098 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -8.786 5.599 -8.513 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.013 6.351 -9.409 1.00 0.00 C ATOM 0 H TRP A 23 -8.109 9.219 -3.472 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.659 6.940 -2.751 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.808 7.369 -4.860 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.380 8.922 -4.169 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.607 10.390 -5.425 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.427 10.237 -7.717 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.814 5.576 -6.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.074 8.253 -9.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.049 4.580 -8.755 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.682 5.912 -10.338 1.00 0.00 H new ATOM 364 N ARG A 24 -7.341 6.371 -5.022 1.00 0.00 N ATOM 365 CA ARG A 24 -6.638 5.254 -5.721 1.00 0.00 C ATOM 366 C ARG A 24 -6.060 4.261 -4.708 1.00 0.00 C ATOM 367 O ARG A 24 -6.146 3.062 -4.888 1.00 0.00 O ATOM 368 CB ARG A 24 -5.499 5.820 -6.569 1.00 0.00 C ATOM 369 CG ARG A 24 -4.834 4.682 -7.347 1.00 0.00 C ATOM 370 CD ARG A 24 -3.752 5.252 -8.264 1.00 0.00 C ATOM 371 NE ARG A 24 -2.418 4.745 -7.836 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.401 4.822 -8.651 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.563 5.310 -9.850 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.226 4.402 -8.270 1.00 0.00 N ATOM 0 H ARG A 24 -6.959 7.300 -5.197 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.357 4.735 -6.355 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.883 6.572 -7.259 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.767 6.316 -5.931 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.397 3.962 -6.655 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.579 4.146 -7.936 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.948 4.964 -9.297 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.767 6.341 -8.228 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.300 4.339 -6.908 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.484 5.631 -10.150 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.769 5.371 -10.488 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.102 4.013 -7.335 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.568 4.462 -8.907 1.00 0.00 H new ATOM 388 N GLN A 25 -5.455 4.740 -3.656 1.00 0.00 N ATOM 389 CA GLN A 25 -4.868 3.804 -2.650 1.00 0.00 C ATOM 390 C GLN A 25 -5.911 2.759 -2.243 1.00 0.00 C ATOM 391 O GLN A 25 -5.609 1.588 -2.124 1.00 0.00 O ATOM 392 CB GLN A 25 -4.406 4.589 -1.423 1.00 0.00 C ATOM 393 CG GLN A 25 -3.237 5.501 -1.813 1.00 0.00 C ATOM 394 CD GLN A 25 -2.848 6.369 -0.615 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.935 5.935 0.518 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.422 7.583 -0.820 1.00 0.00 N ATOM 0 H GLN A 25 -5.341 5.732 -3.448 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.010 3.295 -3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.229 5.184 -1.027 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.099 3.903 -0.633 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.385 4.902 -2.134 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.519 6.131 -2.657 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.350 7.944 -1.771 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.160 8.172 -0.029 1.00 0.00 H new ATOM 405 N GLN A 26 -7.137 3.160 -2.037 1.00 0.00 N ATOM 406 CA GLN A 26 -8.184 2.161 -1.673 1.00 0.00 C ATOM 407 C GLN A 26 -8.414 1.240 -2.872 1.00 0.00 C ATOM 408 O GLN A 26 -8.628 0.053 -2.730 1.00 0.00 O ATOM 409 CB GLN A 26 -9.492 2.875 -1.323 1.00 0.00 C ATOM 410 CG GLN A 26 -9.296 3.722 -0.065 1.00 0.00 C ATOM 411 CD GLN A 26 -10.594 4.468 0.259 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.494 4.528 -0.556 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.729 5.044 1.423 1.00 0.00 N ATOM 0 H GLN A 26 -7.457 4.126 -2.104 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.856 1.584 -0.808 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.806 3.507 -2.154 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.284 2.144 -1.161 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.011 3.086 0.773 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.484 4.433 -0.216 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.974 4.994 2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.589 5.544 1.648 1.00 0.00 H new ATOM 422 N ASN A 27 -8.361 1.786 -4.055 1.00 0.00 N ATOM 423 CA ASN A 27 -8.556 0.958 -5.277 1.00 0.00 C ATOM 424 C ASN A 27 -7.481 -0.132 -5.331 1.00 0.00 C ATOM 425 O ASN A 27 -7.777 -1.301 -5.488 1.00 0.00 O ATOM 426 CB ASN A 27 -8.434 1.854 -6.515 1.00 0.00 C ATOM 427 CG ASN A 27 -8.913 1.093 -7.753 1.00 0.00 C ATOM 428 OD1 ASN A 27 -10.057 0.693 -7.830 1.00 0.00 O ATOM 429 ND2 ASN A 27 -8.080 0.876 -8.735 1.00 0.00 N ATOM 0 H ASN A 27 -8.190 2.776 -4.228 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.542 0.494 -5.253 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.027 2.759 -6.381 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.399 2.168 -6.648 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.391 0.371 -9.565 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.119 1.211 -8.672 1.00 0.00 H new ATOM 436 N LEU A 28 -6.237 0.242 -5.209 1.00 0.00 N ATOM 437 CA LEU A 28 -5.142 -0.770 -5.241 1.00 0.00 C ATOM 438 C LEU A 28 -5.164 -1.617 -3.964 1.00 0.00 C ATOM 439 O LEU A 28 -4.793 -2.774 -3.973 1.00 0.00 O ATOM 440 CB LEU A 28 -3.791 -0.055 -5.327 1.00 0.00 C ATOM 441 CG LEU A 28 -3.799 0.951 -6.478 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.400 1.550 -6.633 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.193 0.239 -7.776 1.00 0.00 C ATOM 0 H LEU A 28 -5.930 1.207 -5.088 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.287 -1.414 -6.108 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.582 0.457 -4.388 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.994 -0.784 -5.477 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.517 1.743 -6.266 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.401 2.268 -7.453 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.116 2.054 -5.709 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.686 0.755 -6.847 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.199 0.956 -8.597 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.474 -0.552 -7.990 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.187 -0.195 -7.666 1.00 0.00 H new ATOM 455 N ARG A 29 -5.570 -1.049 -2.862 1.00 0.00 N ATOM 456 CA ARG A 29 -5.594 -1.830 -1.592 1.00 0.00 C ATOM 457 C ARG A 29 -6.880 -2.657 -1.493 1.00 0.00 C ATOM 458 O ARG A 29 -6.840 -3.834 -1.193 1.00 0.00 O ATOM 459 CB ARG A 29 -5.500 -0.870 -0.404 1.00 0.00 C ATOM 460 CG ARG A 29 -4.080 -0.298 -0.329 1.00 0.00 C ATOM 461 CD ARG A 29 -3.943 0.575 0.919 1.00 0.00 C ATOM 462 NE ARG A 29 -4.887 1.722 0.824 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.158 2.437 1.881 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.600 2.152 3.026 1.00 0.00 N ATOM 465 NH2 ARG A 29 -5.987 3.442 1.791 1.00 0.00 N ATOM 0 H ARG A 29 -5.885 -0.082 -2.785 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.744 -2.512 -1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.224 -0.063 -0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.744 -1.392 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.352 -1.109 -0.300 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.867 0.290 -1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.155 -0.012 1.812 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.920 0.938 1.012 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.323 1.949 -0.070 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.950 1.369 3.096 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.814 2.713 3.851 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.421 3.666 0.896 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.200 4.002 2.616 1.00 0.00 H new ATOM 479 N ARG A 30 -8.018 -2.068 -1.739 1.00 0.00 N ATOM 480 CA ARG A 30 -9.281 -2.854 -1.654 1.00 0.00 C ATOM 481 C ARG A 30 -9.211 -4.018 -2.645 1.00 0.00 C ATOM 482 O ARG A 30 -9.558 -5.139 -2.328 1.00 0.00 O ATOM 483 CB ARG A 30 -10.478 -1.958 -1.986 1.00 0.00 C ATOM 484 CG ARG A 30 -11.777 -2.713 -1.691 1.00 0.00 C ATOM 485 CD ARG A 30 -12.973 -1.799 -1.958 1.00 0.00 C ATOM 486 NE ARG A 30 -12.846 -0.565 -1.132 1.00 0.00 N ATOM 487 CZ ARG A 30 -12.926 -0.637 0.168 1.00 0.00 C ATOM 488 NH1 ARG A 30 -13.124 -1.790 0.748 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.809 0.444 0.887 1.00 0.00 N ATOM 0 H ARG A 30 -8.128 -1.086 -1.993 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.404 -3.240 -0.642 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.435 -1.042 -1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.446 -1.664 -3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.841 -3.604 -2.315 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.787 -3.048 -0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.017 -1.539 -3.016 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.902 -2.317 -1.718 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.696 0.337 -1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.216 -2.635 0.184 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.186 -1.845 1.765 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.655 1.344 0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.871 0.390 1.904 1.00 0.00 H new ATOM 503 N GLU A 31 -8.753 -3.765 -3.841 1.00 0.00 N ATOM 504 CA GLU A 31 -8.632 -4.862 -4.842 1.00 0.00 C ATOM 505 C GLU A 31 -7.685 -5.933 -4.297 1.00 0.00 C ATOM 506 O GLU A 31 -7.706 -7.071 -4.720 1.00 0.00 O ATOM 507 CB GLU A 31 -8.054 -4.303 -6.145 1.00 0.00 C ATOM 508 CG GLU A 31 -8.313 -5.281 -7.292 1.00 0.00 C ATOM 509 CD GLU A 31 -7.335 -6.453 -7.191 1.00 0.00 C ATOM 510 OE1 GLU A 31 -6.334 -6.308 -6.508 1.00 0.00 O ATOM 511 OE2 GLU A 31 -7.602 -7.476 -7.800 1.00 0.00 O ATOM 0 H GLU A 31 -8.457 -2.845 -4.168 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.615 -5.293 -5.032 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.508 -3.338 -6.369 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.983 -4.134 -6.035 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.340 -5.645 -7.249 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.194 -4.775 -8.250 1.00 0.00 H new ATOM 518 N ARG A 32 -6.838 -5.566 -3.372 1.00 0.00 N ATOM 519 CA ARG A 32 -5.869 -6.548 -2.810 1.00 0.00 C ATOM 520 C ARG A 32 -6.544 -7.422 -1.746 1.00 0.00 C ATOM 521 O ARG A 32 -6.087 -8.507 -1.448 1.00 0.00 O ATOM 522 CB ARG A 32 -4.698 -5.792 -2.181 1.00 0.00 C ATOM 523 CG ARG A 32 -3.515 -6.743 -2.002 1.00 0.00 C ATOM 524 CD ARG A 32 -2.662 -6.743 -3.272 1.00 0.00 C ATOM 525 NE ARG A 32 -1.709 -7.886 -3.229 1.00 0.00 N ATOM 526 CZ ARG A 32 -1.076 -8.248 -4.312 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.283 -7.614 -5.433 1.00 0.00 N ATOM 528 NH2 ARG A 32 -0.234 -9.246 -4.273 1.00 0.00 N ATOM 0 H ARG A 32 -6.776 -4.626 -2.981 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.511 -7.192 -3.613 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.411 -4.953 -2.814 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.994 -5.378 -1.217 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.913 -6.434 -1.147 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.874 -7.751 -1.792 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.301 -6.821 -4.152 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.116 -5.803 -3.356 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.551 -8.386 -2.354 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.940 -6.834 -5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.788 -7.898 -6.278 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.071 -9.742 -3.397 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.261 -9.529 -5.119 1.00 0.00 H new ATOM 542 N GLY A 33 -7.623 -6.967 -1.171 1.00 0.00 N ATOM 543 CA GLY A 33 -8.307 -7.788 -0.128 1.00 0.00 C ATOM 544 C GLY A 33 -7.845 -7.353 1.265 1.00 0.00 C ATOM 545 O GLY A 33 -8.339 -7.829 2.269 1.00 0.00 O ATOM 0 H GLY A 33 -8.060 -6.068 -1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.388 -7.674 -0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.085 -8.844 -0.281 1.00 0.00 H new