USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 171 hydrogens (2 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 SER N :NH3+ -155:sc= 0.152 (180deg=0.0253) USER MOD Single : A 1 SER OG : rot 135:sc= 0.514 USER MOD Single : A 3 SER OG : rot 180:sc= -0.267 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0297 USER MOD Single : A 12 ASN : amide:sc= -2.53! C(o=-2.5!,f=-3.8!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 87:sc= 0.686 USER MOD Single : A 17 GLN : amide:sc= -0.435 K(o=-0.43,f=-3.3!) USER MOD Single : A 21 LYS NZ :NH3+ 155:sc= -0.0486 (180deg=-0.431) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.124 -4.120 -1.294 1.00 0.00 N ATOM 2 CA SER A 1 -13.551 -4.860 -2.454 1.00 0.00 C ATOM 3 C SER A 1 -12.165 -4.309 -2.803 1.00 0.00 C ATOM 4 O SER A 1 -11.157 -4.791 -2.326 1.00 0.00 O ATOM 5 CB SER A 1 -14.529 -4.616 -3.602 1.00 0.00 C ATOM 6 OG SER A 1 -14.722 -3.217 -3.765 1.00 0.00 O ATOM 0 H1 SER A 1 -14.815 -4.724 -0.804 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.361 -3.862 -0.636 1.00 0.00 H new ATOM 0 H3 SER A 1 -14.597 -3.257 -1.632 1.00 0.00 H new ATOM 0 HA SER A 1 -13.426 -5.922 -2.244 1.00 0.00 H new ATOM 0 HB2 SER A 1 -14.142 -5.051 -4.523 1.00 0.00 H new ATOM 0 HB3 SER A 1 -15.481 -5.104 -3.394 1.00 0.00 H new ATOM 0 HG SER A 1 -14.678 -2.989 -4.717 1.00 0.00 H new ATOM 14 N GLY A 2 -12.108 -3.301 -3.630 1.00 0.00 N ATOM 15 CA GLY A 2 -10.788 -2.720 -4.006 1.00 0.00 C ATOM 16 C GLY A 2 -10.734 -1.254 -3.576 1.00 0.00 C ATOM 17 O GLY A 2 -10.753 -0.940 -2.402 1.00 0.00 O ATOM 0 H GLY A 2 -12.918 -2.855 -4.061 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.983 -3.280 -3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -10.637 -2.800 -5.083 1.00 0.00 H new ATOM 21 N SER A 3 -10.666 -0.351 -4.517 1.00 0.00 N ATOM 22 CA SER A 3 -10.610 1.096 -4.159 1.00 0.00 C ATOM 23 C SER A 3 -9.392 1.376 -3.274 1.00 0.00 C ATOM 24 O SER A 3 -9.442 2.189 -2.373 1.00 0.00 O ATOM 25 CB SER A 3 -11.904 1.364 -3.391 1.00 0.00 C ATOM 26 OG SER A 3 -12.916 0.481 -3.856 1.00 0.00 O ATOM 0 H SER A 3 -10.647 -0.552 -5.517 1.00 0.00 H new ATOM 0 HA SER A 3 -10.517 1.735 -5.037 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.743 1.221 -2.323 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.216 2.399 -3.530 1.00 0.00 H new ATOM 0 HG SER A 3 -13.747 0.648 -3.365 1.00 0.00 H new ATOM 32 N LEU A 4 -8.299 0.708 -3.524 1.00 0.00 N ATOM 33 CA LEU A 4 -7.080 0.935 -2.697 1.00 0.00 C ATOM 34 C LEU A 4 -7.337 0.513 -1.247 1.00 0.00 C ATOM 35 O LEU A 4 -6.812 -0.478 -0.775 1.00 0.00 O ATOM 36 CB LEU A 4 -6.822 2.441 -2.778 1.00 0.00 C ATOM 37 CG LEU A 4 -5.500 2.694 -3.505 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.702 3.769 -4.574 1.00 0.00 C ATOM 39 CD2 LEU A 4 -4.450 3.171 -2.498 1.00 0.00 C ATOM 0 H LEU A 4 -8.198 0.015 -4.265 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.228 0.355 -3.050 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.639 2.933 -3.306 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.786 2.869 -1.776 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.163 1.771 -3.977 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.760 3.949 -5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.451 3.433 -5.291 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.039 4.692 -4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.507 3.352 -3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.789 4.094 -2.028 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.305 2.407 -1.734 1.00 0.00 H new ATOM 51 N SER A 5 -8.143 1.256 -0.540 1.00 0.00 N ATOM 52 CA SER A 5 -8.438 0.901 0.878 1.00 0.00 C ATOM 53 C SER A 5 -7.138 0.756 1.673 1.00 0.00 C ATOM 54 O SER A 5 -6.062 0.668 1.115 1.00 0.00 O ATOM 55 CB SER A 5 -9.172 -0.437 0.805 1.00 0.00 C ATOM 56 OG SER A 5 -10.093 -0.527 1.884 1.00 0.00 O ATOM 0 H SER A 5 -8.611 2.095 -0.883 1.00 0.00 H new ATOM 0 HA SER A 5 -9.030 1.667 1.379 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.698 -0.525 -0.146 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.458 -1.259 0.851 1.00 0.00 H new ATOM 0 HG SER A 5 -10.567 -1.384 1.839 1.00 0.00 H new ATOM 62 N THR A 6 -7.229 0.730 2.975 1.00 0.00 N ATOM 63 CA THR A 6 -6.000 0.590 3.806 1.00 0.00 C ATOM 64 C THR A 6 -5.168 -0.596 3.312 1.00 0.00 C ATOM 65 O THR A 6 -3.954 -0.578 3.359 1.00 0.00 O ATOM 66 CB THR A 6 -6.507 0.336 5.227 1.00 0.00 C ATOM 67 OG1 THR A 6 -7.469 1.326 5.567 1.00 0.00 O ATOM 68 CG2 THR A 6 -5.336 0.401 6.208 1.00 0.00 C ATOM 0 H THR A 6 -8.101 0.800 3.499 1.00 0.00 H new ATOM 0 HA THR A 6 -5.362 1.472 3.756 1.00 0.00 H new ATOM 0 HB THR A 6 -6.966 -0.651 5.279 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.797 1.165 6.476 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.699 0.220 7.220 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.599 -0.358 5.945 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.875 1.387 6.159 1.00 0.00 H new ATOM 76 N PHE A 7 -5.813 -1.625 2.836 1.00 0.00 N ATOM 77 CA PHE A 7 -5.059 -2.810 2.337 1.00 0.00 C ATOM 78 C PHE A 7 -4.081 -2.384 1.240 1.00 0.00 C ATOM 79 O PHE A 7 -2.884 -2.554 1.361 1.00 0.00 O ATOM 80 CB PHE A 7 -6.124 -3.751 1.773 1.00 0.00 C ATOM 81 CG PHE A 7 -6.656 -4.631 2.879 1.00 0.00 C ATOM 82 CD1 PHE A 7 -7.333 -4.061 3.964 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.470 -6.017 2.819 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.825 -4.877 4.988 1.00 0.00 C ATOM 85 CE2 PHE A 7 -6.963 -6.833 3.845 1.00 0.00 C ATOM 86 CZ PHE A 7 -7.641 -6.263 4.930 1.00 0.00 C ATOM 0 H PHE A 7 -6.828 -1.697 2.771 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.471 -3.288 3.121 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.936 -3.174 1.330 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.699 -4.364 0.979 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.475 -2.991 4.010 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.947 -6.457 1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.348 -4.437 5.824 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.820 -7.903 3.800 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.021 -6.892 5.721 1.00 0.00 H new ATOM 96 N PHE A 8 -4.581 -1.827 0.169 1.00 0.00 N ATOM 97 CA PHE A 8 -3.675 -1.389 -0.930 1.00 0.00 C ATOM 98 C PHE A 8 -2.760 -0.266 -0.436 1.00 0.00 C ATOM 99 O PHE A 8 -1.563 -0.290 -0.645 1.00 0.00 O ATOM 100 CB PHE A 8 -4.605 -0.880 -2.032 1.00 0.00 C ATOM 101 CG PHE A 8 -3.856 -0.838 -3.343 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.959 0.204 -3.603 1.00 0.00 C ATOM 103 CD2 PHE A 8 -4.060 -1.842 -4.297 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.265 0.243 -4.818 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.366 -1.802 -5.513 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.469 -0.760 -5.773 1.00 0.00 C ATOM 0 H PHE A 8 -5.574 -1.657 0.009 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.031 -2.194 -1.284 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.475 -1.531 -2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.975 0.114 -1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.802 0.978 -2.866 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.752 -2.647 -4.096 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.572 1.047 -5.019 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.523 -2.576 -6.250 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.934 -0.730 -6.711 1.00 0.00 H new ATOM 116 N ARG A 9 -3.315 0.717 0.219 1.00 0.00 N ATOM 117 CA ARG A 9 -2.476 1.840 0.729 1.00 0.00 C ATOM 118 C ARG A 9 -1.432 1.310 1.714 1.00 0.00 C ATOM 119 O ARG A 9 -0.288 1.721 1.703 1.00 0.00 O ATOM 120 CB ARG A 9 -3.455 2.777 1.437 1.00 0.00 C ATOM 121 CG ARG A 9 -3.549 4.095 0.665 1.00 0.00 C ATOM 122 CD ARG A 9 -4.575 5.010 1.339 1.00 0.00 C ATOM 123 NE ARG A 9 -4.978 5.978 0.283 1.00 0.00 N ATOM 124 CZ ARG A 9 -5.768 6.975 0.578 1.00 0.00 C ATOM 125 NH1 ARG A 9 -6.864 6.760 1.254 1.00 0.00 N ATOM 126 NH2 ARG A 9 -5.462 8.184 0.198 1.00 0.00 N ATOM 0 H ARG A 9 -4.312 0.792 0.423 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.933 2.347 -0.069 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.438 2.311 1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.122 2.964 2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.574 4.582 0.637 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.840 3.904 -0.368 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.432 4.443 1.702 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.143 5.521 2.199 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.637 5.863 -0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.103 5.814 1.551 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.482 7.538 1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.605 8.351 -0.330 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.079 8.963 0.429 1.00 0.00 H new ATOM 140 N LEU A 10 -1.815 0.398 2.567 1.00 0.00 N ATOM 141 CA LEU A 10 -0.843 -0.159 3.550 1.00 0.00 C ATOM 142 C LEU A 10 0.240 -0.962 2.825 1.00 0.00 C ATOM 143 O LEU A 10 1.420 -0.771 3.044 1.00 0.00 O ATOM 144 CB LEU A 10 -1.673 -1.070 4.454 1.00 0.00 C ATOM 145 CG LEU A 10 -0.755 -1.762 5.464 1.00 0.00 C ATOM 146 CD1 LEU A 10 -0.688 -0.930 6.746 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.309 -3.151 5.787 1.00 0.00 C ATOM 0 H LEU A 10 -2.759 0.015 2.625 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.334 0.621 4.116 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.432 -0.488 4.976 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.198 -1.814 3.855 1.00 0.00 H new ATOM 0 HG LEU A 10 0.245 -1.858 5.040 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.034 -1.423 7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.295 0.060 6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.687 -0.834 7.170 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.656 -3.645 6.506 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.309 -3.055 6.211 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.358 -3.745 4.874 1.00 0.00 H new ATOM 159 N PHE A 11 -0.152 -1.858 1.961 1.00 0.00 N ATOM 160 CA PHE A 11 0.855 -2.672 1.222 1.00 0.00 C ATOM 161 C PHE A 11 1.772 -1.759 0.403 1.00 0.00 C ATOM 162 O PHE A 11 2.968 -1.965 0.334 1.00 0.00 O ATOM 163 CB PHE A 11 0.036 -3.575 0.299 1.00 0.00 C ATOM 164 CG PHE A 11 -0.155 -4.922 0.954 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.957 -5.667 1.360 1.00 0.00 C ATOM 166 CD2 PHE A 11 -1.447 -5.424 1.157 1.00 0.00 C ATOM 167 CE1 PHE A 11 0.780 -6.917 1.967 1.00 0.00 C ATOM 168 CE2 PHE A 11 -1.624 -6.674 1.764 1.00 0.00 C ATOM 169 CZ PHE A 11 -0.511 -7.420 2.169 1.00 0.00 C ATOM 0 H PHE A 11 -1.126 -2.062 1.735 1.00 0.00 H new ATOM 0 HA PHE A 11 1.494 -3.247 1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.932 -3.119 0.091 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.545 -3.693 -0.658 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.953 -5.278 1.205 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.306 -4.848 0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.639 -7.493 2.279 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.620 -7.062 1.920 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.648 -8.384 2.637 1.00 0.00 H new ATOM 179 N ASN A 12 1.223 -0.751 -0.218 1.00 0.00 N ATOM 180 CA ASN A 12 2.064 0.173 -1.031 1.00 0.00 C ATOM 181 C ASN A 12 2.994 0.979 -0.121 1.00 0.00 C ATOM 182 O ASN A 12 4.189 1.032 -0.330 1.00 0.00 O ATOM 183 CB ASN A 12 1.069 1.097 -1.735 1.00 0.00 C ATOM 184 CG ASN A 12 0.882 0.635 -3.182 1.00 0.00 C ATOM 185 OD1 ASN A 12 0.015 -0.166 -3.469 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.662 1.113 -4.113 1.00 0.00 N ATOM 0 H ASN A 12 0.228 -0.527 -0.198 1.00 0.00 H new ATOM 0 HA ASN A 12 2.697 -0.360 -1.740 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.113 1.086 -1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.432 2.124 -1.714 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.543 0.814 -5.081 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.390 1.786 -3.873 1.00 0.00 H new ATOM 193 N ARG A 13 2.454 1.607 0.888 1.00 0.00 N ATOM 194 CA ARG A 13 3.310 2.408 1.811 1.00 0.00 C ATOM 195 C ARG A 13 4.376 1.516 2.452 1.00 0.00 C ATOM 196 O ARG A 13 5.550 1.826 2.436 1.00 0.00 O ATOM 197 CB ARG A 13 2.351 2.947 2.873 1.00 0.00 C ATOM 198 CG ARG A 13 1.393 3.954 2.233 1.00 0.00 C ATOM 199 CD ARG A 13 2.112 5.291 2.042 1.00 0.00 C ATOM 200 NE ARG A 13 1.976 5.991 3.349 1.00 0.00 N ATOM 201 CZ ARG A 13 2.762 6.992 3.639 1.00 0.00 C ATOM 202 NH1 ARG A 13 3.319 7.683 2.682 1.00 0.00 N ATOM 203 NH2 ARG A 13 2.991 7.302 4.885 1.00 0.00 N ATOM 0 H ARG A 13 1.459 1.601 1.113 1.00 0.00 H new ATOM 0 HA ARG A 13 3.837 3.210 1.294 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.788 2.127 3.320 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.912 3.423 3.677 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.041 3.578 1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.514 4.088 2.864 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.160 5.142 1.781 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.662 5.870 1.235 1.00 0.00 H new ATOM 0 HE ARG A 13 1.268 5.688 4.018 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.140 7.441 1.707 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.933 8.465 2.909 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.556 6.762 5.633 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.605 8.084 5.111 1.00 0.00 H new ATOM 217 N SER A 14 3.975 0.409 3.015 1.00 0.00 N ATOM 218 CA SER A 14 4.966 -0.503 3.657 1.00 0.00 C ATOM 219 C SER A 14 5.960 -1.021 2.614 1.00 0.00 C ATOM 220 O SER A 14 7.156 -1.019 2.828 1.00 0.00 O ATOM 221 CB SER A 14 4.136 -1.653 4.224 1.00 0.00 C ATOM 222 OG SER A 14 4.504 -1.873 5.579 1.00 0.00 O ATOM 0 H SER A 14 3.005 0.096 3.059 1.00 0.00 H new ATOM 0 HA SER A 14 5.549 -0.002 4.430 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.074 -1.418 4.157 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.300 -2.558 3.639 1.00 0.00 H new ATOM 0 HG SER A 14 3.972 -2.609 5.947 1.00 0.00 H new ATOM 228 N PHE A 15 5.475 -1.463 1.486 1.00 0.00 N ATOM 229 CA PHE A 15 6.394 -1.980 0.432 1.00 0.00 C ATOM 230 C PHE A 15 7.360 -0.879 -0.014 1.00 0.00 C ATOM 231 O PHE A 15 8.558 -1.075 -0.063 1.00 0.00 O ATOM 232 CB PHE A 15 5.479 -2.391 -0.723 1.00 0.00 C ATOM 233 CG PHE A 15 6.319 -2.794 -1.911 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.769 -1.822 -2.813 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.647 -4.140 -2.112 1.00 0.00 C ATOM 236 CE1 PHE A 15 7.547 -2.196 -3.914 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.425 -4.514 -3.214 1.00 0.00 C ATOM 238 CZ PHE A 15 7.876 -3.542 -4.116 1.00 0.00 C ATOM 0 H PHE A 15 4.483 -1.489 1.249 1.00 0.00 H new ATOM 0 HA PHE A 15 7.003 -2.812 0.786 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.840 -3.220 -0.418 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.822 -1.564 -0.992 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.515 -0.784 -2.659 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.300 -4.890 -1.417 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.894 -1.446 -4.609 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.678 -5.553 -3.369 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.477 -3.830 -4.966 1.00 0.00 H new ATOM 248 N THR A 16 6.849 0.277 -0.338 1.00 0.00 N ATOM 249 CA THR A 16 7.739 1.388 -0.780 1.00 0.00 C ATOM 250 C THR A 16 8.736 1.739 0.328 1.00 0.00 C ATOM 251 O THR A 16 9.930 1.789 0.110 1.00 0.00 O ATOM 252 CB THR A 16 6.800 2.565 -1.049 1.00 0.00 C ATOM 253 OG1 THR A 16 5.960 2.254 -2.153 1.00 0.00 O ATOM 254 CG2 THR A 16 7.622 3.814 -1.368 1.00 0.00 C ATOM 0 H THR A 16 5.854 0.500 -0.316 1.00 0.00 H new ATOM 0 HA THR A 16 8.323 1.124 -1.661 1.00 0.00 H new ATOM 0 HB THR A 16 6.188 2.752 -0.166 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.167 1.773 -1.836 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.951 4.652 -1.559 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.267 4.051 -0.522 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.235 3.631 -2.251 1.00 0.00 H new ATOM 262 N GLN A 17 8.255 1.983 1.517 1.00 0.00 N ATOM 263 CA GLN A 17 9.176 2.330 2.637 1.00 0.00 C ATOM 264 C GLN A 17 10.129 1.166 2.918 1.00 0.00 C ATOM 265 O GLN A 17 11.314 1.352 3.109 1.00 0.00 O ATOM 266 CB GLN A 17 8.263 2.579 3.838 1.00 0.00 C ATOM 267 CG GLN A 17 9.107 3.001 5.042 1.00 0.00 C ATOM 268 CD GLN A 17 9.159 1.857 6.056 1.00 0.00 C ATOM 269 OE1 GLN A 17 8.351 0.949 6.006 1.00 0.00 O ATOM 270 NE2 GLN A 17 10.080 1.860 6.981 1.00 0.00 N ATOM 0 H GLN A 17 7.265 1.957 1.761 1.00 0.00 H new ATOM 0 HA GLN A 17 9.795 3.198 2.409 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.536 3.355 3.600 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.700 1.676 4.074 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.115 3.261 4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.681 3.891 5.504 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.758 2.621 7.023 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.122 1.101 7.661 1.00 0.00 H new ATOM 279 N ALA A 18 9.620 -0.036 2.947 1.00 0.00 N ATOM 280 CA ALA A 18 10.497 -1.211 3.217 1.00 0.00 C ATOM 281 C ALA A 18 11.610 -1.293 2.168 1.00 0.00 C ATOM 282 O ALA A 18 12.776 -1.389 2.492 1.00 0.00 O ATOM 283 CB ALA A 18 9.574 -2.426 3.116 1.00 0.00 C ATOM 0 H ALA A 18 8.635 -0.255 2.795 1.00 0.00 H new ATOM 0 HA ALA A 18 10.983 -1.148 4.191 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.147 -3.334 3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.778 -2.340 3.855 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.139 -2.470 2.118 1.00 0.00 H new ATOM 289 N LEU A 19 11.257 -1.253 0.912 1.00 0.00 N ATOM 290 CA LEU A 19 12.294 -1.328 -0.156 1.00 0.00 C ATOM 291 C LEU A 19 13.340 -0.228 0.044 1.00 0.00 C ATOM 292 O LEU A 19 14.529 -0.482 0.054 1.00 0.00 O ATOM 293 CB LEU A 19 11.533 -1.111 -1.465 1.00 0.00 C ATOM 294 CG LEU A 19 12.062 -2.073 -2.530 1.00 0.00 C ATOM 295 CD1 LEU A 19 10.967 -2.347 -3.561 1.00 0.00 C ATOM 296 CD2 LEU A 19 13.272 -1.444 -3.226 1.00 0.00 C ATOM 0 H LEU A 19 10.296 -1.172 0.580 1.00 0.00 H new ATOM 0 HA LEU A 19 12.827 -2.279 -0.147 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.467 -1.275 -1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.651 -0.081 -1.800 1.00 0.00 H new ATOM 0 HG LEU A 19 12.358 -3.010 -2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.345 -3.033 -4.320 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.104 -2.793 -3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.670 -1.411 -4.034 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.651 -2.128 -3.986 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.974 -0.507 -3.697 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.053 -1.249 -2.492 1.00 0.00 H new ATOM 308 N GLY A 20 12.908 0.992 0.205 1.00 0.00 N ATOM 309 CA GLY A 20 13.878 2.106 0.405 1.00 0.00 C ATOM 310 C GLY A 20 14.287 2.681 -0.955 1.00 0.00 C ATOM 311 O GLY A 20 15.077 3.601 -1.034 1.00 0.00 O ATOM 0 H GLY A 20 11.926 1.266 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.430 2.886 1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.758 1.745 0.938 1.00 0.00 H new ATOM 315 N LYS A 21 13.761 2.149 -2.030 1.00 0.00 N ATOM 316 CA LYS A 21 14.131 2.675 -3.375 1.00 0.00 C ATOM 317 C LYS A 21 15.651 2.653 -3.552 1.00 0.00 C ATOM 318 O LYS A 21 16.193 3.353 -4.385 1.00 0.00 O ATOM 319 CB LYS A 21 13.608 4.112 -3.395 1.00 0.00 C ATOM 320 CG LYS A 21 12.713 4.313 -4.619 1.00 0.00 C ATOM 321 CD LYS A 21 11.245 4.221 -4.199 1.00 0.00 C ATOM 322 CE LYS A 21 10.578 5.588 -4.369 1.00 0.00 C ATOM 323 NZ LYS A 21 10.006 5.907 -3.031 1.00 0.00 N ATOM 0 H LYS A 21 13.095 1.377 -2.033 1.00 0.00 H new ATOM 0 HA LYS A 21 13.710 2.077 -4.183 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.047 4.319 -2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.442 4.813 -3.422 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.912 5.284 -5.073 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.935 3.557 -5.373 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.729 3.475 -4.804 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.172 3.896 -3.161 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.300 6.343 -4.680 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.801 5.556 -5.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.918 6.938 -2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.067 5.468 -2.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.633 5.538 -2.288 1.00 0.00 H new TER 337 LYS A 21 HETATM 338 N NH2 A 22 16.371 1.869 -2.796 1.00 0.00 N