USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 224 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 7 SER OG : rot 9:sc= 0.139 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 81:sc= 0.447 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 24 ASN : amide:sc= -0.0139 X(o=-0.014,f=-0.26) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot -68:sc= 0.704 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PHE A 6 -6.170 -18.153 -1.321 1.00 0.00 N ATOM 59 CA PHE A 6 -5.228 -17.581 -0.358 1.00 0.00 C ATOM 60 C PHE A 6 -3.922 -17.245 -1.038 1.00 0.00 C ATOM 61 O PHE A 6 -3.272 -16.304 -0.612 1.00 0.00 O ATOM 62 CB PHE A 6 -4.956 -18.541 0.831 1.00 0.00 C ATOM 63 CG PHE A 6 -4.174 -19.785 0.381 1.00 0.00 C ATOM 64 CD1 PHE A 6 -2.780 -19.727 0.252 1.00 0.00 C ATOM 65 CD2 PHE A 6 -4.837 -20.985 0.098 1.00 0.00 C ATOM 66 CE1 PHE A 6 -2.066 -20.837 -0.203 1.00 0.00 C ATOM 67 CE2 PHE A 6 -4.122 -22.097 -0.354 1.00 0.00 C ATOM 68 CZ PHE A 6 -2.736 -22.023 -0.511 1.00 0.00 C ATOM 0 HA PHE A 6 -5.685 -16.674 0.037 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.394 -18.016 1.603 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.902 -18.846 1.278 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.255 -18.818 0.506 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.907 -21.052 0.230 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.994 -20.778 -0.317 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.642 -23.016 -0.582 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.185 -22.880 -0.869 1.00 0.00 H new ATOM 78 N SER A 7 -3.506 -17.983 -2.095 1.00 0.00 N ATOM 79 CA SER A 7 -2.240 -17.657 -2.747 1.00 0.00 C ATOM 80 C SER A 7 -2.245 -16.208 -3.175 1.00 0.00 C ATOM 81 O SER A 7 -1.212 -15.571 -3.054 1.00 0.00 O ATOM 82 CB SER A 7 -1.935 -18.562 -3.968 1.00 0.00 C ATOM 83 OG SER A 7 -1.602 -19.899 -3.558 1.00 0.00 O ATOM 0 H SER A 7 -4.013 -18.774 -2.493 1.00 0.00 H new ATOM 0 HA SER A 7 -1.452 -17.835 -2.016 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.801 -18.587 -4.630 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.109 -18.139 -4.540 1.00 0.00 H new ATOM 0 HG SER A 7 -1.770 -19.998 -2.598 1.00 0.00 H new ATOM 89 N ASP A 8 -3.376 -15.643 -3.654 1.00 0.00 N ATOM 90 CA ASP A 8 -3.370 -14.224 -4.006 1.00 0.00 C ATOM 91 C ASP A 8 -3.037 -13.393 -2.783 1.00 0.00 C ATOM 92 O ASP A 8 -2.286 -12.438 -2.915 1.00 0.00 O ATOM 93 CB ASP A 8 -4.722 -13.766 -4.611 1.00 0.00 C ATOM 94 CG ASP A 8 -4.602 -12.356 -5.129 1.00 0.00 C ATOM 95 OD1 ASP A 8 -4.029 -12.184 -6.238 1.00 0.00 O ATOM 96 OD2 ASP A 8 -5.075 -11.415 -4.437 1.00 0.00 O ATOM 0 H ASP A 8 -4.261 -16.129 -3.798 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.607 -14.077 -4.770 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.014 -14.436 -5.420 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.505 -13.819 -3.855 1.00 0.00 H new ATOM 101 N GLU A 9 -3.566 -13.746 -1.586 1.00 0.00 N ATOM 102 CA GLU A 9 -3.211 -13.013 -0.366 1.00 0.00 C ATOM 103 C GLU A 9 -1.754 -13.172 0.020 1.00 0.00 C ATOM 104 O GLU A 9 -1.345 -12.500 0.954 1.00 0.00 O ATOM 105 CB GLU A 9 -4.094 -13.409 0.855 1.00 0.00 C ATOM 106 CG GLU A 9 -5.570 -12.972 0.671 1.00 0.00 C ATOM 107 CD GLU A 9 -6.384 -13.467 1.839 1.00 0.00 C ATOM 108 OE1 GLU A 9 -6.469 -12.735 2.861 1.00 0.00 O ATOM 109 OE2 GLU A 9 -6.938 -14.596 1.742 1.00 0.00 O ATOM 0 H GLU A 9 -4.222 -14.515 -1.449 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.397 -11.969 -0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.051 -14.489 0.998 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.690 -12.951 1.758 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.634 -11.886 0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.967 -13.374 -0.261 1.00 0.00 H new ATOM 116 N MET A 10 -0.928 -14.008 -0.648 1.00 0.00 N ATOM 117 CA MET A 10 0.505 -14.022 -0.348 1.00 0.00 C ATOM 118 C MET A 10 1.062 -12.612 -0.380 1.00 0.00 C ATOM 119 O MET A 10 1.912 -12.297 0.437 1.00 0.00 O ATOM 120 CB MET A 10 1.272 -14.902 -1.378 1.00 0.00 C ATOM 121 CG MET A 10 2.781 -15.085 -1.032 1.00 0.00 C ATOM 122 SD MET A 10 3.217 -16.851 -0.863 1.00 0.00 S ATOM 123 CE MET A 10 2.442 -17.253 0.735 1.00 0.00 C ATOM 0 H MET A 10 -1.225 -14.659 -1.375 1.00 0.00 H new ATOM 0 HA MET A 10 0.638 -14.442 0.649 1.00 0.00 H new ATOM 0 HB2 MET A 10 0.798 -15.882 -1.432 1.00 0.00 H new ATOM 0 HB3 MET A 10 1.185 -14.451 -2.366 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.392 -14.631 -1.812 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.009 -14.562 -0.103 1.00 0.00 H new ATOM 0 HE1 MET A 10 2.623 -18.301 0.974 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.870 -16.624 1.515 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.368 -17.075 0.674 1.00 0.00 H new ATOM 133 N ASN A 11 0.592 -11.745 -1.310 1.00 0.00 N ATOM 134 CA ASN A 11 1.121 -10.381 -1.405 1.00 0.00 C ATOM 135 C ASN A 11 0.521 -9.425 -0.389 1.00 0.00 C ATOM 136 O ASN A 11 0.931 -8.275 -0.388 1.00 0.00 O ATOM 137 CB ASN A 11 0.903 -9.821 -2.838 1.00 0.00 C ATOM 138 CG ASN A 11 1.404 -10.816 -3.865 1.00 0.00 C ATOM 139 OD1 ASN A 11 2.607 -10.883 -4.063 1.00 0.00 O ATOM 140 ND2 ASN A 11 0.525 -11.605 -4.526 1.00 0.00 N ATOM 0 H ASN A 11 -0.137 -11.968 -1.987 1.00 0.00 H new ATOM 0 HA ASN A 11 2.185 -10.452 -1.181 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.156 -9.619 -3.001 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.429 -8.873 -2.951 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.862 -12.280 -5.212 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.474 -11.525 -4.338 1.00 0.00 H new ATOM 147 N THR A 12 -0.430 -9.847 0.481 1.00 0.00 N ATOM 148 CA THR A 12 -1.009 -8.936 1.470 1.00 0.00 C ATOM 149 C THR A 12 0.051 -8.290 2.337 1.00 0.00 C ATOM 150 O THR A 12 -0.189 -7.188 2.806 1.00 0.00 O ATOM 151 CB THR A 12 -2.028 -9.701 2.363 1.00 0.00 C ATOM 152 OG1 THR A 12 -2.987 -10.379 1.532 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.775 -8.788 3.371 1.00 0.00 C ATOM 0 H THR A 12 -0.800 -10.797 0.510 1.00 0.00 H new ATOM 0 HA THR A 12 -1.519 -8.141 0.925 1.00 0.00 H new ATOM 0 HB THR A 12 -1.450 -10.414 2.951 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.601 -11.219 1.206 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.469 -9.388 3.960 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.053 -8.312 4.035 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.328 -8.022 2.827 1.00 0.00 H new ATOM 161 N ILE A 13 1.223 -8.933 2.558 1.00 0.00 N ATOM 162 CA ILE A 13 2.281 -8.291 3.341 1.00 0.00 C ATOM 163 C ILE A 13 2.417 -6.851 2.893 1.00 0.00 C ATOM 164 O ILE A 13 2.441 -5.960 3.728 1.00 0.00 O ATOM 165 CB ILE A 13 3.682 -8.974 3.198 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.707 -10.488 3.593 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.762 -8.171 3.987 1.00 0.00 C ATOM 168 CD1 ILE A 13 3.084 -10.803 4.980 1.00 0.00 C ATOM 0 H ILE A 13 1.447 -9.867 2.213 1.00 0.00 H new ATOM 0 HA ILE A 13 1.983 -8.377 4.386 1.00 0.00 H new ATOM 0 HB ILE A 13 3.916 -8.953 2.134 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.174 -11.058 2.832 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.740 -10.835 3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.730 -8.659 3.877 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.820 -7.156 3.594 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.491 -8.136 5.042 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.144 -11.874 5.171 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.630 -10.265 5.755 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.040 -10.491 4.989 1.00 0.00 H new ATOM 180 N LEU A 14 2.502 -6.615 1.565 1.00 0.00 N ATOM 181 CA LEU A 14 2.682 -5.251 1.074 1.00 0.00 C ATOM 182 C LEU A 14 1.427 -4.447 1.329 1.00 0.00 C ATOM 183 O LEU A 14 1.555 -3.286 1.676 1.00 0.00 O ATOM 184 CB LEU A 14 3.034 -5.230 -0.440 1.00 0.00 C ATOM 185 CG LEU A 14 4.421 -5.886 -0.741 1.00 0.00 C ATOM 186 CD1 LEU A 14 4.491 -6.362 -2.219 1.00 0.00 C ATOM 187 CD2 LEU A 14 5.603 -4.914 -0.452 1.00 0.00 C ATOM 0 H LEU A 14 2.450 -7.333 0.842 1.00 0.00 H new ATOM 0 HA LEU A 14 3.517 -4.804 1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.259 -5.755 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.039 -4.199 -0.794 1.00 0.00 H new ATOM 0 HG LEU A 14 4.518 -6.743 -0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.464 -6.816 -2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.706 -7.096 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.352 -5.509 -2.883 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.547 -5.412 -0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.505 -4.026 -1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.586 -4.623 0.598 1.00 0.00 H new ATOM 199 N ASP A 15 0.211 -5.016 1.167 1.00 0.00 N ATOM 200 CA ASP A 15 -1.005 -4.222 1.358 1.00 0.00 C ATOM 201 C ASP A 15 -0.985 -3.399 2.630 1.00 0.00 C ATOM 202 O ASP A 15 -1.455 -2.273 2.585 1.00 0.00 O ATOM 203 CB ASP A 15 -2.280 -5.105 1.391 1.00 0.00 C ATOM 204 CG ASP A 15 -3.522 -4.252 1.458 1.00 0.00 C ATOM 205 OD1 ASP A 15 -3.791 -3.521 0.466 1.00 0.00 O ATOM 206 OD2 ASP A 15 -4.236 -4.302 2.496 1.00 0.00 O ATOM 0 H ASP A 15 0.055 -5.991 0.913 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.030 -3.553 0.498 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.314 -5.735 0.502 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.244 -5.771 2.253 1.00 0.00 H new ATOM 211 N ASN A 16 -0.464 -3.916 3.768 1.00 0.00 N ATOM 212 CA ASN A 16 -0.484 -3.126 5.003 1.00 0.00 C ATOM 213 C ASN A 16 0.386 -1.899 4.821 1.00 0.00 C ATOM 214 O ASN A 16 -0.141 -0.799 4.751 1.00 0.00 O ATOM 215 CB ASN A 16 -0.047 -3.921 6.272 1.00 0.00 C ATOM 216 CG ASN A 16 -1.193 -4.638 6.952 1.00 0.00 C ATOM 217 OD1 ASN A 16 -1.392 -4.431 8.139 1.00 0.00 O ATOM 218 ND2 ASN A 16 -1.970 -5.488 6.243 1.00 0.00 N ATOM 0 H ASN A 16 -0.042 -4.841 3.849 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.521 -2.841 5.181 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.714 -4.650 5.992 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.415 -3.234 6.981 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.743 -5.973 6.699 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.783 -5.644 5.252 1.00 0.00 H new ATOM 225 N LEU A 17 1.728 -2.060 4.749 1.00 0.00 N ATOM 226 CA LEU A 17 2.602 -0.888 4.622 1.00 0.00 C ATOM 227 C LEU A 17 2.232 -0.041 3.426 1.00 0.00 C ATOM 228 O LEU A 17 2.390 1.168 3.489 1.00 0.00 O ATOM 229 CB LEU A 17 4.108 -1.294 4.602 1.00 0.00 C ATOM 230 CG LEU A 17 4.540 -2.149 3.365 1.00 0.00 C ATOM 231 CD1 LEU A 17 5.027 -1.271 2.174 1.00 0.00 C ATOM 232 CD2 LEU A 17 5.659 -3.158 3.756 1.00 0.00 C ATOM 0 H LEU A 17 2.209 -2.959 4.776 1.00 0.00 H new ATOM 0 HA LEU A 17 2.448 -0.272 5.508 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.714 -0.389 4.630 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.331 -1.855 5.510 1.00 0.00 H new ATOM 0 HG LEU A 17 3.653 -2.692 3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.315 -1.914 1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.222 -0.607 1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.885 -0.677 2.487 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.944 -3.742 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.527 -2.613 4.127 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.290 -3.827 4.534 1.00 0.00 H new ATOM 244 N ALA A 18 1.738 -0.654 2.326 1.00 0.00 N ATOM 245 CA ALA A 18 1.414 0.111 1.124 1.00 0.00 C ATOM 246 C ALA A 18 0.179 0.951 1.347 1.00 0.00 C ATOM 247 O ALA A 18 0.139 2.078 0.880 1.00 0.00 O ATOM 248 CB ALA A 18 1.185 -0.827 -0.089 1.00 0.00 C ATOM 0 H ALA A 18 1.562 -1.656 2.256 1.00 0.00 H new ATOM 0 HA ALA A 18 2.261 0.763 0.910 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.946 -0.231 -0.970 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.089 -1.406 -0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.359 -1.505 0.126 1.00 0.00 H new ATOM 254 N ALA A 19 -0.839 0.430 2.070 1.00 0.00 N ATOM 255 CA ALA A 19 -2.022 1.242 2.349 1.00 0.00 C ATOM 256 C ALA A 19 -1.582 2.568 2.918 1.00 0.00 C ATOM 257 O ALA A 19 -2.078 3.593 2.477 1.00 0.00 O ATOM 258 CB ALA A 19 -2.977 0.562 3.368 1.00 0.00 C ATOM 0 H ALA A 19 -0.858 -0.515 2.454 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.563 1.369 1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.840 1.204 3.542 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.312 -0.396 2.970 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.450 0.400 4.308 1.00 0.00 H new ATOM 264 N ARG A 20 -0.640 2.560 3.890 1.00 0.00 N ATOM 265 CA ARG A 20 -0.178 3.815 4.472 1.00 0.00 C ATOM 266 C ARG A 20 0.759 4.542 3.539 1.00 0.00 C ATOM 267 O ARG A 20 0.722 5.763 3.536 1.00 0.00 O ATOM 268 CB ARG A 20 0.500 3.621 5.855 1.00 0.00 C ATOM 269 CG ARG A 20 -0.434 2.951 6.906 1.00 0.00 C ATOM 270 CD ARG A 20 -1.822 3.645 7.023 1.00 0.00 C ATOM 271 NE ARG A 20 -2.447 3.345 8.309 1.00 0.00 N ATOM 272 CZ ARG A 20 -2.144 3.963 9.434 1.00 0.00 C ATOM 273 NH1 ARG A 20 -1.213 4.886 9.530 1.00 0.00 N ATOM 274 NH2 ARG A 20 -2.806 3.646 10.525 1.00 0.00 N ATOM 0 H ARG A 20 -0.204 1.720 4.270 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.071 4.422 4.624 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.395 3.011 5.732 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.825 4.590 6.233 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.580 1.904 6.638 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.056 2.966 7.880 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.705 4.723 6.914 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.470 3.311 6.212 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.159 2.615 8.338 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.679 5.160 8.705 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.024 5.329 10.429 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.537 2.935 10.490 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.589 4.111 11.407 1.00 0.00 H new ATOM 288 N ASP A 21 1.586 3.851 2.725 1.00 0.00 N ATOM 289 CA ASP A 21 2.435 4.580 1.785 1.00 0.00 C ATOM 290 C ASP A 21 1.613 5.617 1.053 1.00 0.00 C ATOM 291 O ASP A 21 2.104 6.720 0.874 1.00 0.00 O ATOM 292 CB ASP A 21 3.088 3.659 0.721 1.00 0.00 C ATOM 293 CG ASP A 21 3.952 4.437 -0.240 1.00 0.00 C ATOM 294 OD1 ASP A 21 4.739 5.303 0.228 1.00 0.00 O ATOM 295 OD2 ASP A 21 3.854 4.190 -1.472 1.00 0.00 O ATOM 0 H ASP A 21 1.677 2.835 2.704 1.00 0.00 H new ATOM 0 HA ASP A 21 3.227 5.038 2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.691 2.900 1.219 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.309 3.135 0.167 1.00 0.00 H new ATOM 300 N PHE A 22 0.369 5.278 0.634 1.00 0.00 N ATOM 301 CA PHE A 22 -0.441 6.232 -0.121 1.00 0.00 C ATOM 302 C PHE A 22 -1.216 7.128 0.824 1.00 0.00 C ATOM 303 O PHE A 22 -1.105 8.340 0.739 1.00 0.00 O ATOM 304 CB PHE A 22 -1.428 5.534 -1.100 1.00 0.00 C ATOM 305 CG PHE A 22 -0.842 4.219 -1.635 1.00 0.00 C ATOM 306 CD1 PHE A 22 0.388 4.211 -2.303 1.00 0.00 C ATOM 307 CD2 PHE A 22 -1.528 3.010 -1.453 1.00 0.00 C ATOM 308 CE1 PHE A 22 0.904 3.020 -2.818 1.00 0.00 C ATOM 309 CE2 PHE A 22 -1.018 1.821 -1.975 1.00 0.00 C ATOM 310 CZ PHE A 22 0.186 1.831 -2.686 1.00 0.00 C ATOM 0 H PHE A 22 -0.075 4.376 0.805 1.00 0.00 H new ATOM 0 HA PHE A 22 0.250 6.828 -0.717 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.370 5.334 -0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.651 6.201 -1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.941 5.131 -2.421 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.458 2.999 -0.905 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.861 3.019 -3.319 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.553 0.894 -1.830 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.559 0.921 -3.132 1.00 0.00 H new ATOM 320 N ILE A 23 -2.030 6.549 1.735 1.00 0.00 N ATOM 321 CA ILE A 23 -2.874 7.379 2.600 1.00 0.00 C ATOM 322 C ILE A 23 -2.024 8.424 3.288 1.00 0.00 C ATOM 323 O ILE A 23 -2.390 9.589 3.277 1.00 0.00 O ATOM 324 CB ILE A 23 -3.665 6.515 3.634 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.878 5.783 2.977 1.00 0.00 C ATOM 326 CG2 ILE A 23 -4.084 7.311 4.902 1.00 0.00 C ATOM 327 CD1 ILE A 23 -6.124 6.681 2.737 1.00 0.00 C ATOM 0 H ILE A 23 -2.115 5.543 1.883 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.616 7.883 1.981 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.971 5.748 3.977 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.559 5.364 2.022 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.167 4.945 3.612 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -4.629 6.655 5.580 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.194 7.692 5.403 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.723 8.146 4.613 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.916 6.089 2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.474 7.079 3.689 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.857 7.505 2.075 1.00 0.00 H new ATOM 339 N ASN A 24 -0.884 8.022 3.892 1.00 0.00 N ATOM 340 CA ASN A 24 -0.052 8.994 4.600 1.00 0.00 C ATOM 341 C ASN A 24 0.550 9.975 3.607 1.00 0.00 C ATOM 342 O ASN A 24 0.679 11.141 3.947 1.00 0.00 O ATOM 343 CB ASN A 24 1.017 8.336 5.531 1.00 0.00 C ATOM 344 CG ASN A 24 0.926 8.827 6.961 1.00 0.00 C ATOM 345 OD1 ASN A 24 -0.147 8.730 7.536 1.00 0.00 O ATOM 346 ND2 ASN A 24 2.014 9.341 7.577 1.00 0.00 N ATOM 0 H ASN A 24 -0.536 7.063 3.900 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.696 9.549 5.282 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.891 7.253 5.514 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.013 8.547 5.141 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.950 9.659 8.544 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.899 9.411 7.075 1.00 0.00 H new ATOM 353 N TRP A 25 0.919 9.535 2.377 1.00 0.00 N ATOM 354 CA TRP A 25 1.469 10.466 1.381 1.00 0.00 C ATOM 355 C TRP A 25 0.577 11.672 1.170 1.00 0.00 C ATOM 356 O TRP A 25 1.090 12.780 1.141 1.00 0.00 O ATOM 357 CB TRP A 25 1.769 9.811 -0.005 1.00 0.00 C ATOM 358 CG TRP A 25 1.490 10.700 -1.191 1.00 0.00 C ATOM 359 CD1 TRP A 25 2.172 11.794 -1.572 1.00 0.00 C ATOM 360 CD2 TRP A 25 0.376 10.513 -2.192 1.00 0.00 C ATOM 361 NE1 TRP A 25 1.637 12.287 -2.660 1.00 0.00 N ATOM 362 CE2 TRP A 25 0.579 11.558 -3.072 1.00 0.00 C ATOM 363 CE3 TRP A 25 -0.665 9.600 -2.367 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -0.236 11.745 -4.191 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -1.478 9.758 -3.497 1.00 0.00 C ATOM 366 CH2 TRP A 25 -1.265 10.815 -4.397 1.00 0.00 C ATOM 0 H TRP A 25 0.846 8.567 2.065 1.00 0.00 H new ATOM 0 HA TRP A 25 2.419 10.782 1.811 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.816 9.510 -0.031 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.174 8.903 -0.100 1.00 0.00 H new ATOM 0 HD1 TRP A 25 3.030 12.203 -1.059 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.978 13.121 -3.138 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.837 8.803 -1.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.080 12.571 -4.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -2.280 9.057 -3.679 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.904 10.913 -5.262 1.00 0.00 H new ATOM 377 N LEU A 26 -0.750 11.473 0.991 1.00 0.00 N ATOM 378 CA LEU A 26 -1.619 12.605 0.661 1.00 0.00 C ATOM 379 C LEU A 26 -1.402 13.785 1.588 1.00 0.00 C ATOM 380 O LEU A 26 -1.533 14.909 1.127 1.00 0.00 O ATOM 381 CB LEU A 26 -3.135 12.252 0.720 1.00 0.00 C ATOM 382 CG LEU A 26 -3.636 11.233 -0.353 1.00 0.00 C ATOM 383 CD1 LEU A 26 -5.121 10.872 -0.062 1.00 0.00 C ATOM 384 CD2 LEU A 26 -3.515 11.785 -1.802 1.00 0.00 C ATOM 0 H LEU A 26 -1.220 10.571 1.068 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.342 12.863 -0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.357 11.849 1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.708 13.173 0.615 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.002 10.349 -0.287 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.476 10.161 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.200 10.427 0.930 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.730 11.775 -0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.877 11.037 -2.508 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.112 12.692 -1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.471 12.013 -2.018 1.00 0.00 H new ATOM 396 N ILE A 27 -1.081 13.570 2.887 1.00 0.00 N ATOM 397 CA ILE A 27 -0.916 14.711 3.786 1.00 0.00 C ATOM 398 C ILE A 27 0.401 15.355 3.420 1.00 0.00 C ATOM 399 O ILE A 27 0.429 16.561 3.232 1.00 0.00 O ATOM 400 CB ILE A 27 -0.926 14.387 5.312 1.00 0.00 C ATOM 401 CG1 ILE A 27 -2.281 13.793 5.816 1.00 0.00 C ATOM 402 CG2 ILE A 27 -0.626 15.686 6.124 1.00 0.00 C ATOM 403 CD1 ILE A 27 -2.614 12.366 5.304 1.00 0.00 C ATOM 0 H ILE A 27 -0.939 12.654 3.311 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.782 15.358 3.647 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.158 13.629 5.468 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.268 13.776 6.906 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -3.086 14.465 5.518 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.633 15.459 7.190 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.353 16.073 5.842 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.388 16.435 5.908 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.573 12.048 5.712 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.667 12.373 4.215 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.836 11.673 5.625 1.00 0.00 H new ATOM 415 N GLN A 28 1.504 14.575 3.307 1.00 0.00 N ATOM 416 CA GLN A 28 2.827 15.159 3.064 1.00 0.00 C ATOM 417 C GLN A 28 3.092 15.522 1.610 1.00 0.00 C ATOM 418 O GLN A 28 4.213 15.352 1.157 1.00 0.00 O ATOM 419 CB GLN A 28 3.939 14.241 3.655 1.00 0.00 C ATOM 420 CG GLN A 28 4.008 12.844 2.978 1.00 0.00 C ATOM 421 CD GLN A 28 5.417 12.300 2.956 1.00 0.00 C ATOM 422 OE1 GLN A 28 5.720 11.399 3.723 1.00 0.00 O ATOM 423 NE2 GLN A 28 6.298 12.836 2.082 1.00 0.00 N ATOM 0 H GLN A 28 1.496 13.558 3.380 1.00 0.00 H new ATOM 0 HA GLN A 28 2.846 16.115 3.588 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.904 14.737 3.548 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.764 14.111 4.723 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.359 12.149 3.511 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.630 12.915 1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.004 13.588 1.458 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.256 12.489 2.046 1.00 0.00 H new ATOM 432 N THR A 29 2.089 16.035 0.856 1.00 0.00 N ATOM 433 CA THR A 29 2.283 16.418 -0.547 1.00 0.00 C ATOM 434 C THR A 29 2.435 17.921 -0.688 1.00 0.00 C ATOM 435 O THR A 29 3.340 18.357 -1.383 1.00 0.00 O ATOM 436 CB THR A 29 1.059 15.930 -1.375 1.00 0.00 C ATOM 437 OG1 THR A 29 0.948 14.498 -1.288 1.00 0.00 O ATOM 438 CG2 THR A 29 1.195 16.300 -2.875 1.00 0.00 C ATOM 0 H THR A 29 1.143 16.189 1.204 1.00 0.00 H new ATOM 0 HA THR A 29 3.197 15.953 -0.917 1.00 0.00 H new ATOM 0 HB THR A 29 0.178 16.420 -0.961 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.700 14.082 -1.759 1.00 0.00 H new ATOM 0 HG21 THR A 29 0.321 15.942 -3.419 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.268 17.383 -2.978 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.092 15.836 -3.284 1.00 0.00 H new ATOM 446 N LYS A 30 1.551 18.720 -0.045 1.00 0.00 N ATOM 447 CA LYS A 30 1.595 20.182 -0.148 1.00 0.00 C ATOM 448 C LYS A 30 2.154 20.782 1.127 1.00 0.00 C ATOM 449 O LYS A 30 1.728 21.857 1.521 1.00 0.00 O ATOM 450 CB LYS A 30 0.196 20.764 -0.538 1.00 0.00 C ATOM 451 CG LYS A 30 -1.029 20.119 0.183 1.00 0.00 C ATOM 452 CD LYS A 30 -0.966 20.149 1.741 1.00 0.00 C ATOM 453 CE LYS A 30 -1.921 19.110 2.394 1.00 0.00 C ATOM 454 NZ LYS A 30 -3.338 19.305 2.020 1.00 0.00 N ATOM 0 H LYS A 30 0.801 18.367 0.549 1.00 0.00 H new ATOM 0 HA LYS A 30 2.272 20.462 -0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.196 21.834 -0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.063 20.650 -1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.934 20.634 -0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.119 19.083 -0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.056 19.952 2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.225 21.148 2.093 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.610 18.107 2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.827 19.171 3.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.923 18.583 2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.650 20.250 2.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.440 19.220 0.989 1.00 0.00 H new ATOM 468 N ILE A 31 3.122 20.101 1.784 1.00 0.00 N ATOM 469 CA ILE A 31 3.700 20.622 3.025 1.00 0.00 C ATOM 470 C ILE A 31 5.129 20.126 3.160 1.00 0.00 C ATOM 471 O ILE A 31 6.009 20.963 3.292 1.00 0.00 O ATOM 472 CB ILE A 31 2.784 20.365 4.266 1.00 0.00 C ATOM 473 CG1 ILE A 31 3.406 20.994 5.551 1.00 0.00 C ATOM 474 CG2 ILE A 31 2.440 18.864 4.469 1.00 0.00 C ATOM 475 CD1 ILE A 31 2.512 20.846 6.813 1.00 0.00 C ATOM 0 H ILE A 31 3.507 19.208 1.476 1.00 0.00 H new ATOM 0 HA ILE A 31 3.751 21.710 2.980 1.00 0.00 H new ATOM 0 HB ILE A 31 1.834 20.861 4.066 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.371 20.526 5.743 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.595 22.053 5.372 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.802 18.752 5.346 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.917 18.488 3.590 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.359 18.296 4.614 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.009 21.306 7.667 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.555 21.339 6.641 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.344 19.789 7.018 1.00 0.00 H new ATOM 487 N THR A 32 5.412 18.800 3.107 1.00 0.00 N ATOM 488 CA THR A 32 6.798 18.339 3.129 1.00 0.00 C ATOM 489 C THR A 32 7.342 18.291 1.717 1.00 0.00 C ATOM 490 O THR A 32 8.415 18.824 1.485 1.00 0.00 O ATOM 491 CB THR A 32 6.894 16.919 3.751 1.00 0.00 C ATOM 492 OG1 THR A 32 5.978 16.794 4.853 1.00 0.00 O ATOM 493 CG2 THR A 32 8.335 16.560 4.194 1.00 0.00 C ATOM 0 H THR A 32 4.712 18.060 3.050 1.00 0.00 H new ATOM 0 HA THR A 32 7.380 19.035 3.733 1.00 0.00 H new ATOM 0 HB THR A 32 6.618 16.208 2.973 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.047 15.894 5.235 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.345 15.557 4.622 1.00 0.00 H new ATOM 0 HG22 THR A 32 9.000 16.593 3.331 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.675 17.277 4.942 1.00 0.00 H new ATOM 501 N ASP A 33 6.632 17.640 0.761 1.00 0.00 N ATOM 502 CA ASP A 33 7.201 17.454 -0.574 1.00 0.00 C ATOM 503 C ASP A 33 7.260 18.772 -1.301 1.00 0.00 C ATOM 504 O ASP A 33 6.648 19.743 -0.887 1.00 0.00 O ATOM 505 CB ASP A 33 6.387 16.429 -1.414 1.00 0.00 C ATOM 506 CG ASP A 33 7.057 16.033 -2.705 1.00 0.00 C ATOM 507 OD1 ASP A 33 8.028 16.715 -3.130 1.00 0.00 O ATOM 508 OD2 ASP A 33 6.606 15.020 -3.306 1.00 0.00 O ATOM 0 H ASP A 33 5.698 17.252 0.893 1.00 0.00 H new ATOM 0 HA ASP A 33 8.209 17.058 -0.447 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.217 15.535 -0.814 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.408 16.853 -1.638 1.00 0.00 H new