USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00512 USER MOD Single : A 12 ASN : amide:sc= -0.0519 K(o=-0.052,f=-1.3!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 89:sc= 0.623 USER MOD Single : A 17 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.1) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.173 0.970 7.383 1.00 0.00 N ATOM 2 CA SER A 1 -14.957 1.998 6.325 1.00 0.00 C ATOM 3 C SER A 1 -13.623 1.754 5.614 1.00 0.00 C ATOM 4 O SER A 1 -12.595 2.271 6.007 1.00 0.00 O ATOM 5 CB SER A 1 -14.933 3.332 7.068 1.00 0.00 C ATOM 6 OG SER A 1 -14.989 4.395 6.126 1.00 0.00 O ATOM 0 H1 SER A 1 -16.081 1.146 7.858 1.00 0.00 H new ATOM 0 H2 SER A 1 -15.186 0.024 6.951 1.00 0.00 H new ATOM 0 H3 SER A 1 -14.402 1.021 8.079 1.00 0.00 H new ATOM 0 HA SER A 1 -15.733 1.972 5.560 1.00 0.00 H new ATOM 0 HB2 SER A 1 -15.777 3.394 7.755 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.027 3.411 7.669 1.00 0.00 H new ATOM 0 HG SER A 1 -14.975 5.253 6.600 1.00 0.00 H new ATOM 14 N GLY A 2 -13.629 0.970 4.572 1.00 0.00 N ATOM 15 CA GLY A 2 -12.362 0.693 3.838 1.00 0.00 C ATOM 16 C GLY A 2 -12.316 -0.780 3.430 1.00 0.00 C ATOM 17 O GLY A 2 -12.267 -1.663 4.264 1.00 0.00 O ATOM 0 H GLY A 2 -14.457 0.508 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -12.296 1.328 2.954 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -11.505 0.933 4.468 1.00 0.00 H new ATOM 21 N SER A 3 -12.334 -1.053 2.155 1.00 0.00 N ATOM 22 CA SER A 3 -12.292 -2.471 1.696 1.00 0.00 C ATOM 23 C SER A 3 -10.996 -2.739 0.925 1.00 0.00 C ATOM 24 O SER A 3 -10.285 -3.685 1.199 1.00 0.00 O ATOM 25 CB SER A 3 -13.504 -2.625 0.777 1.00 0.00 C ATOM 26 OG SER A 3 -14.684 -2.701 1.567 1.00 0.00 O ATOM 0 H SER A 3 -12.376 -0.357 1.411 1.00 0.00 H new ATOM 0 HA SER A 3 -12.318 -3.176 2.527 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.565 -1.780 0.091 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.402 -3.523 0.168 1.00 0.00 H new ATOM 0 HG SER A 3 -15.464 -2.798 0.982 1.00 0.00 H new ATOM 32 N LEU A 4 -10.686 -1.915 -0.038 1.00 0.00 N ATOM 33 CA LEU A 4 -9.436 -2.123 -0.824 1.00 0.00 C ATOM 34 C LEU A 4 -8.498 -0.926 -0.653 1.00 0.00 C ATOM 35 O LEU A 4 -7.303 -1.080 -0.491 1.00 0.00 O ATOM 36 CB LEU A 4 -9.898 -2.240 -2.277 1.00 0.00 C ATOM 37 CG LEU A 4 -8.917 -3.118 -3.056 1.00 0.00 C ATOM 38 CD1 LEU A 4 -8.784 -4.474 -2.362 1.00 0.00 C ATOM 39 CD2 LEU A 4 -9.439 -3.323 -4.479 1.00 0.00 C ATOM 0 H LEU A 4 -11.244 -1.107 -0.315 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.885 -3.006 -0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.899 -2.670 -2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.957 -1.251 -2.732 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.942 -2.632 -3.092 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.085 -5.100 -2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.414 -4.329 -1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.758 -4.962 -2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.741 -3.948 -5.036 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.413 -3.810 -4.442 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.535 -2.357 -4.974 1.00 0.00 H new ATOM 51 N SER A 5 -9.028 0.266 -0.687 1.00 0.00 N ATOM 52 CA SER A 5 -8.165 1.472 -0.526 1.00 0.00 C ATOM 53 C SER A 5 -7.188 1.271 0.637 1.00 0.00 C ATOM 54 O SER A 5 -5.990 1.204 0.448 1.00 0.00 O ATOM 55 CB SER A 5 -9.133 2.613 -0.222 1.00 0.00 C ATOM 56 OG SER A 5 -9.792 3.001 -1.420 1.00 0.00 O ATOM 0 H SER A 5 -10.021 0.458 -0.819 1.00 0.00 H new ATOM 0 HA SER A 5 -7.565 1.673 -1.414 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.864 2.297 0.523 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.593 3.460 0.201 1.00 0.00 H new ATOM 0 HG SER A 5 -10.416 3.732 -1.228 1.00 0.00 H new ATOM 62 N THR A 6 -7.692 1.175 1.836 1.00 0.00 N ATOM 63 CA THR A 6 -6.792 0.979 3.009 1.00 0.00 C ATOM 64 C THR A 6 -5.717 -0.062 2.683 1.00 0.00 C ATOM 65 O THR A 6 -4.535 0.213 2.741 1.00 0.00 O ATOM 66 CB THR A 6 -7.703 0.477 4.129 1.00 0.00 C ATOM 67 OG1 THR A 6 -8.700 1.452 4.399 1.00 0.00 O ATOM 68 CG2 THR A 6 -6.876 0.227 5.390 1.00 0.00 C ATOM 0 H THR A 6 -8.687 1.224 2.055 1.00 0.00 H new ATOM 0 HA THR A 6 -6.272 1.895 3.288 1.00 0.00 H new ATOM 0 HB THR A 6 -8.179 -0.454 3.820 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.286 1.131 5.116 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.527 -0.131 6.187 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.112 -0.522 5.182 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.398 1.156 5.702 1.00 0.00 H new ATOM 76 N PHE A 7 -6.119 -1.255 2.340 1.00 0.00 N ATOM 77 CA PHE A 7 -5.120 -2.312 2.010 1.00 0.00 C ATOM 78 C PHE A 7 -4.108 -1.784 0.988 1.00 0.00 C ATOM 79 O PHE A 7 -2.913 -1.892 1.172 1.00 0.00 O ATOM 80 CB PHE A 7 -5.937 -3.458 1.412 1.00 0.00 C ATOM 81 CG PHE A 7 -5.849 -4.664 2.315 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.061 -4.526 3.692 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.556 -5.922 1.775 1.00 0.00 C ATOM 84 CE1 PHE A 7 -5.979 -5.644 4.529 1.00 0.00 C ATOM 85 CE2 PHE A 7 -5.473 -7.042 2.612 1.00 0.00 C ATOM 86 CZ PHE A 7 -5.685 -6.903 3.989 1.00 0.00 C ATOM 0 H PHE A 7 -7.095 -1.544 2.274 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.552 -2.630 2.884 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.977 -3.154 1.294 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.563 -3.706 0.419 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.288 -3.556 4.108 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.394 -6.029 0.713 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.142 -5.537 5.591 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.246 -8.012 2.196 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.622 -7.766 4.635 1.00 0.00 H new ATOM 96 N PHE A 8 -4.580 -1.213 -0.086 1.00 0.00 N ATOM 97 CA PHE A 8 -3.645 -0.679 -1.117 1.00 0.00 C ATOM 98 C PHE A 8 -2.648 0.291 -0.476 1.00 0.00 C ATOM 99 O PHE A 8 -1.449 0.142 -0.610 1.00 0.00 O ATOM 100 CB PHE A 8 -4.537 0.054 -2.119 1.00 0.00 C ATOM 101 CG PHE A 8 -4.199 -0.397 -3.519 1.00 0.00 C ATOM 102 CD1 PHE A 8 -4.216 -1.760 -3.839 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.869 0.547 -4.499 1.00 0.00 C ATOM 104 CE1 PHE A 8 -3.902 -2.178 -5.138 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.555 0.129 -5.797 1.00 0.00 C ATOM 106 CZ PHE A 8 -3.571 -1.234 -6.117 1.00 0.00 C ATOM 0 H PHE A 8 -5.571 -1.093 -0.294 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.060 -1.467 -1.592 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.586 -0.148 -1.904 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.395 1.131 -2.028 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.471 -2.489 -3.084 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.857 1.599 -4.253 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.915 -3.229 -5.385 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.300 0.858 -6.552 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.328 -1.557 -7.119 1.00 0.00 H new ATOM 116 N ARG A 9 -3.134 1.282 0.220 1.00 0.00 N ATOM 117 CA ARG A 9 -2.214 2.259 0.869 1.00 0.00 C ATOM 118 C ARG A 9 -1.215 1.527 1.770 1.00 0.00 C ATOM 119 O ARG A 9 -0.024 1.762 1.711 1.00 0.00 O ATOM 120 CB ARG A 9 -3.122 3.167 1.700 1.00 0.00 C ATOM 121 CG ARG A 9 -2.353 4.426 2.105 1.00 0.00 C ATOM 122 CD ARG A 9 -2.241 4.488 3.631 1.00 0.00 C ATOM 123 NE ARG A 9 -3.585 4.930 4.096 1.00 0.00 N ATOM 124 CZ ARG A 9 -3.782 5.196 5.358 1.00 0.00 C ATOM 125 NH1 ARG A 9 -2.784 5.569 6.112 1.00 0.00 N ATOM 126 NH2 ARG A 9 -4.979 5.089 5.868 1.00 0.00 N ATOM 0 H ARG A 9 -4.128 1.458 0.367 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.630 2.823 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.007 3.438 1.125 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.468 2.638 2.588 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.359 4.418 1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.864 5.313 1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.979 3.516 4.048 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.465 5.188 3.942 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.351 5.025 3.429 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.848 5.653 5.715 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.940 5.777 7.098 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.760 4.798 5.280 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.133 5.297 6.855 1.00 0.00 H new ATOM 140 N LEU A 10 -1.691 0.642 2.602 1.00 0.00 N ATOM 141 CA LEU A 10 -0.768 -0.103 3.506 1.00 0.00 C ATOM 142 C LEU A 10 0.301 -0.832 2.686 1.00 0.00 C ATOM 143 O LEU A 10 1.483 -0.707 2.939 1.00 0.00 O ATOM 144 CB LEU A 10 -1.658 -1.107 4.239 1.00 0.00 C ATOM 145 CG LEU A 10 -1.071 -1.394 5.623 1.00 0.00 C ATOM 146 CD1 LEU A 10 -1.362 -0.216 6.554 1.00 0.00 C ATOM 147 CD2 LEU A 10 -1.709 -2.662 6.193 1.00 0.00 C ATOM 0 H LEU A 10 -2.678 0.402 2.695 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.243 0.557 4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.669 -0.710 4.336 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.732 -2.031 3.665 1.00 0.00 H new ATOM 0 HG LEU A 10 0.007 -1.534 5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.944 -0.420 7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.910 0.689 6.148 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.440 -0.077 6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.292 -2.868 7.179 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.787 -2.521 6.277 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.504 -3.502 5.530 1.00 0.00 H new ATOM 159 N PHE A 11 -0.105 -1.590 1.705 1.00 0.00 N ATOM 160 CA PHE A 11 0.888 -2.324 0.869 1.00 0.00 C ATOM 161 C PHE A 11 1.877 -1.342 0.237 1.00 0.00 C ATOM 162 O PHE A 11 3.077 -1.496 0.347 1.00 0.00 O ATOM 163 CB PHE A 11 0.059 -3.021 -0.210 1.00 0.00 C ATOM 164 CG PHE A 11 0.034 -4.507 0.054 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.230 -5.197 0.285 1.00 0.00 C ATOM 166 CD2 PHE A 11 -1.186 -5.196 0.069 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.207 -6.575 0.530 1.00 0.00 C ATOM 168 CE2 PHE A 11 -1.208 -6.574 0.315 1.00 0.00 C ATOM 169 CZ PHE A 11 -0.012 -7.264 0.546 1.00 0.00 C ATOM 0 H PHE A 11 -1.081 -1.733 1.446 1.00 0.00 H new ATOM 0 HA PHE A 11 1.475 -3.033 1.453 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.956 -2.625 -0.216 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.484 -2.823 -1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.170 -4.666 0.274 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.109 -4.664 -0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.130 -7.107 0.707 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.148 -7.105 0.327 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.029 -8.327 0.736 1.00 0.00 H new ATOM 179 N ASN A 12 1.383 -0.332 -0.426 1.00 0.00 N ATOM 180 CA ASN A 12 2.296 0.660 -1.064 1.00 0.00 C ATOM 181 C ASN A 12 3.261 1.236 -0.025 1.00 0.00 C ATOM 182 O ASN A 12 4.448 1.344 -0.258 1.00 0.00 O ATOM 183 CB ASN A 12 1.376 1.753 -1.608 1.00 0.00 C ATOM 184 CG ASN A 12 2.152 2.633 -2.589 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.998 2.151 -3.317 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.898 3.911 -2.642 1.00 0.00 N ATOM 0 H ASN A 12 0.387 -0.151 -0.554 1.00 0.00 H new ATOM 0 HA ASN A 12 2.906 0.214 -1.849 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.517 1.305 -2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.989 2.358 -0.788 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.409 4.506 -3.294 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.188 4.316 -2.031 1.00 0.00 H new ATOM 193 N ARG A 13 2.759 1.609 1.121 1.00 0.00 N ATOM 194 CA ARG A 13 3.647 2.178 2.175 1.00 0.00 C ATOM 195 C ARG A 13 4.658 1.127 2.639 1.00 0.00 C ATOM 196 O ARG A 13 5.846 1.373 2.691 1.00 0.00 O ATOM 197 CB ARG A 13 2.709 2.564 3.319 1.00 0.00 C ATOM 198 CG ARG A 13 1.981 3.863 2.966 1.00 0.00 C ATOM 199 CD ARG A 13 2.610 5.026 3.734 1.00 0.00 C ATOM 200 NE ARG A 13 2.165 6.250 3.012 1.00 0.00 N ATOM 201 CZ ARG A 13 3.013 7.212 2.773 1.00 0.00 C ATOM 202 NH1 ARG A 13 3.911 7.526 3.666 1.00 0.00 N ATOM 203 NH2 ARG A 13 2.964 7.861 1.642 1.00 0.00 N ATOM 0 H ARG A 13 1.773 1.544 1.373 1.00 0.00 H new ATOM 0 HA ARG A 13 4.221 3.032 1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.987 1.767 3.496 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.276 2.691 4.241 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.042 4.046 1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.923 3.779 3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.279 5.038 4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.697 4.949 3.747 1.00 0.00 H new ATOM 0 HE ARG A 13 1.196 6.336 2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.950 7.019 4.550 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.574 8.278 3.480 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.262 7.616 0.944 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.628 8.613 1.456 1.00 0.00 H new ATOM 217 N SER A 14 4.195 -0.045 2.980 1.00 0.00 N ATOM 218 CA SER A 14 5.129 -1.112 3.441 1.00 0.00 C ATOM 219 C SER A 14 6.217 -1.352 2.391 1.00 0.00 C ATOM 220 O SER A 14 7.390 -1.420 2.702 1.00 0.00 O ATOM 221 CB SER A 14 4.259 -2.356 3.607 1.00 0.00 C ATOM 222 OG SER A 14 5.068 -3.517 3.465 1.00 0.00 O ATOM 0 H SER A 14 3.210 -0.310 2.959 1.00 0.00 H new ATOM 0 HA SER A 14 5.637 -0.845 4.368 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.779 -2.350 4.586 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.463 -2.360 2.862 1.00 0.00 H new ATOM 0 HG SER A 14 4.513 -4.318 3.573 1.00 0.00 H new ATOM 228 N PHE A 15 5.838 -1.482 1.149 1.00 0.00 N ATOM 229 CA PHE A 15 6.850 -1.719 0.081 1.00 0.00 C ATOM 230 C PHE A 15 7.766 -0.500 -0.060 1.00 0.00 C ATOM 231 O PHE A 15 8.973 -0.606 0.018 1.00 0.00 O ATOM 232 CB PHE A 15 6.037 -1.929 -1.197 1.00 0.00 C ATOM 233 CG PHE A 15 6.228 -3.343 -1.689 1.00 0.00 C ATOM 234 CD1 PHE A 15 5.568 -4.401 -1.053 1.00 0.00 C ATOM 235 CD2 PHE A 15 7.065 -3.596 -2.783 1.00 0.00 C ATOM 236 CE1 PHE A 15 5.745 -5.712 -1.509 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.242 -4.908 -3.239 1.00 0.00 C ATOM 238 CZ PHE A 15 6.582 -5.965 -2.602 1.00 0.00 C ATOM 0 H PHE A 15 4.871 -1.434 0.828 1.00 0.00 H new ATOM 0 HA PHE A 15 7.490 -2.573 0.302 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.981 -1.739 -1.004 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.353 -1.220 -1.962 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.922 -4.205 -0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.574 -2.780 -3.275 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.236 -6.528 -1.018 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.888 -5.104 -4.082 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.719 -6.977 -2.954 1.00 0.00 H new ATOM 248 N THR A 16 7.200 0.659 -0.264 1.00 0.00 N ATOM 249 CA THR A 16 8.039 1.883 -0.409 1.00 0.00 C ATOM 250 C THR A 16 9.026 1.989 0.757 1.00 0.00 C ATOM 251 O THR A 16 10.182 2.317 0.576 1.00 0.00 O ATOM 252 CB THR A 16 7.047 3.048 -0.380 1.00 0.00 C ATOM 253 OG1 THR A 16 6.287 3.050 -1.580 1.00 0.00 O ATOM 254 CG2 THR A 16 7.811 4.368 -0.254 1.00 0.00 C ATOM 0 H THR A 16 6.194 0.811 -0.336 1.00 0.00 H new ATOM 0 HA THR A 16 8.630 1.873 -1.325 1.00 0.00 H new ATOM 0 HB THR A 16 6.378 2.936 0.473 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.489 2.493 -1.463 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.104 5.197 -0.233 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.393 4.365 0.667 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.481 4.483 -1.106 1.00 0.00 H new ATOM 262 N GLN A 17 8.579 1.714 1.952 1.00 0.00 N ATOM 263 CA GLN A 17 9.493 1.799 3.127 1.00 0.00 C ATOM 264 C GLN A 17 10.421 0.581 3.164 1.00 0.00 C ATOM 265 O GLN A 17 11.629 0.709 3.112 1.00 0.00 O ATOM 266 CB GLN A 17 8.570 1.806 4.346 1.00 0.00 C ATOM 267 CG GLN A 17 9.032 2.882 5.330 1.00 0.00 C ATOM 268 CD GLN A 17 8.786 4.266 4.725 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.707 5.042 4.561 1.00 0.00 O ATOM 270 NE2 GLN A 17 7.575 4.610 4.384 1.00 0.00 N ATOM 0 H GLN A 17 7.622 1.434 2.166 1.00 0.00 H new ATOM 0 HA GLN A 17 10.130 2.683 3.092 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.543 1.998 4.036 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.580 0.829 4.828 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.493 2.784 6.272 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.091 2.754 5.554 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.802 3.959 4.522 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.401 5.530 3.980 1.00 0.00 H new ATOM 279 N ALA A 18 9.867 -0.597 3.252 1.00 0.00 N ATOM 280 CA ALA A 18 10.720 -1.820 3.292 1.00 0.00 C ATOM 281 C ALA A 18 11.825 -1.729 2.237 1.00 0.00 C ATOM 282 O ALA A 18 12.996 -1.859 2.537 1.00 0.00 O ATOM 283 CB ALA A 18 9.769 -2.974 2.976 1.00 0.00 C ATOM 0 H ALA A 18 8.862 -0.766 3.298 1.00 0.00 H new ATOM 0 HA ALA A 18 11.213 -1.950 4.256 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.321 -3.914 2.986 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.979 -3.010 3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.328 -2.823 1.991 1.00 0.00 H new ATOM 289 N LEU A 19 11.462 -1.508 1.003 1.00 0.00 N ATOM 290 CA LEU A 19 12.493 -1.409 -0.071 1.00 0.00 C ATOM 291 C LEU A 19 13.581 -0.409 0.331 1.00 0.00 C ATOM 292 O LEU A 19 14.739 -0.754 0.455 1.00 0.00 O ATOM 293 CB LEU A 19 11.736 -0.913 -1.303 1.00 0.00 C ATOM 294 CG LEU A 19 12.172 -1.717 -2.529 1.00 0.00 C ATOM 295 CD1 LEU A 19 11.162 -2.835 -2.792 1.00 0.00 C ATOM 296 CD2 LEU A 19 12.236 -0.793 -3.747 1.00 0.00 C ATOM 0 H LEU A 19 10.498 -1.392 0.692 1.00 0.00 H new ATOM 0 HA LEU A 19 12.990 -2.361 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.662 -1.018 -1.149 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.933 0.147 -1.461 1.00 0.00 H new ATOM 0 HG LEU A 19 13.155 -2.151 -2.348 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.473 -3.408 -3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.114 -3.493 -1.925 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.178 -2.402 -2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.547 -1.365 -4.621 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.252 -0.360 -3.927 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.955 0.005 -3.561 1.00 0.00 H new ATOM 308 N GLY A 20 13.216 0.828 0.534 1.00 0.00 N ATOM 309 CA GLY A 20 14.230 1.848 0.928 1.00 0.00 C ATOM 310 C GLY A 20 14.555 2.738 -0.277 1.00 0.00 C ATOM 311 O GLY A 20 15.363 3.641 -0.188 1.00 0.00 O ATOM 0 H GLY A 20 12.261 1.176 0.444 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.850 2.455 1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 20 15.135 1.357 1.286 1.00 0.00 H new ATOM 315 N LYS A 21 13.934 2.496 -1.404 1.00 0.00 N ATOM 316 CA LYS A 21 14.218 3.337 -2.603 1.00 0.00 C ATOM 317 C LYS A 21 13.066 4.314 -2.849 1.00 0.00 C ATOM 318 O LYS A 21 12.249 4.108 -3.724 1.00 0.00 O ATOM 319 CB LYS A 21 14.337 2.346 -3.761 1.00 0.00 C ATOM 320 CG LYS A 21 15.807 1.979 -3.971 1.00 0.00 C ATOM 321 CD LYS A 21 16.506 3.094 -4.752 1.00 0.00 C ATOM 322 CE LYS A 21 17.445 2.478 -5.793 1.00 0.00 C ATOM 323 NZ LYS A 21 18.762 3.128 -5.555 1.00 0.00 N ATOM 0 H LYS A 21 13.246 1.756 -1.544 1.00 0.00 H new ATOM 0 HA LYS A 21 15.121 3.936 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.755 1.450 -3.548 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.927 2.783 -4.671 1.00 0.00 H new ATOM 0 HG2 LYS A 21 16.297 1.833 -3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.883 1.037 -4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.767 3.727 -5.243 1.00 0.00 H new ATOM 0 HD3 LYS A 21 17.069 3.732 -4.071 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.511 1.397 -5.674 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.089 2.666 -6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.460 2.757 -6.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.670 4.156 -5.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 19.079 2.926 -4.585 1.00 0.00 H new TER 337 LYS A 21 HETATM 338 N NH2 A 22 12.965 5.382 -2.104 1.00 0.00 N