USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 1 ARG N :NH3+ -155:sc= 0.0194 (180deg=0) USER MOD Single : A 2 SER OG : rot -43:sc= 0.183 USER MOD Single : A 6 ASN : amide:sc=-0.00286 K(o=-0.0029,f=-0.96) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 15 ASN : amide:sc= -0.506 K(o=-0.51,f=0) USER MOD Single : A 19 ASN : amide:sc= 0.743 K(o=0.74,f=-0.21) USER MOD Single : A 21 THR OG1 : rot 90:sc= 0.859 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.141 3.982 -5.848 1.00 0.00 N ATOM 2 CA ARG A 1 -16.259 2.581 -5.336 1.00 0.00 C ATOM 3 C ARG A 1 -17.271 2.522 -4.182 1.00 0.00 C ATOM 4 O ARG A 1 -18.042 3.442 -3.979 1.00 0.00 O ATOM 5 CB ARG A 1 -14.850 2.213 -4.851 1.00 0.00 C ATOM 6 CG ARG A 1 -14.473 0.823 -5.374 1.00 0.00 C ATOM 7 CD ARG A 1 -13.776 0.953 -6.732 1.00 0.00 C ATOM 8 NE ARG A 1 -14.819 0.606 -7.742 1.00 0.00 N ATOM 9 CZ ARG A 1 -14.909 -0.617 -8.195 1.00 0.00 C ATOM 10 NH1 ARG A 1 -14.033 -1.059 -9.059 1.00 0.00 N ATOM 11 NH2 ARG A 1 -15.876 -1.396 -7.783 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.821 3.964 -6.837 1.00 0.00 H new ATOM 0 H2 ARG A 1 -17.068 4.451 -5.793 1.00 0.00 H new ATOM 0 H3 ARG A 1 -15.453 4.506 -5.270 1.00 0.00 H new ATOM 0 HA ARG A 1 -16.615 1.888 -6.099 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -14.129 2.952 -5.201 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -14.815 2.225 -3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -13.815 0.323 -4.663 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -15.366 0.206 -5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -13.400 1.964 -6.886 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -12.921 0.280 -6.802 1.00 0.00 H new ATOM 0 HE ARG A 1 -15.461 1.323 -8.079 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -13.280 -0.450 -9.379 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -14.102 -2.013 -9.413 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -16.559 -1.049 -7.109 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -15.947 -2.350 -8.136 1.00 0.00 H new ATOM 24 N SER A 2 -17.282 1.446 -3.429 1.00 0.00 N ATOM 25 CA SER A 2 -18.255 1.331 -2.292 1.00 0.00 C ATOM 26 C SER A 2 -17.701 1.973 -1.007 1.00 0.00 C ATOM 27 O SER A 2 -18.280 1.824 0.053 1.00 0.00 O ATOM 28 CB SER A 2 -18.455 -0.171 -2.089 1.00 0.00 C ATOM 29 OG SER A 2 -19.621 -0.387 -1.304 1.00 0.00 O ATOM 0 H SER A 2 -16.662 0.645 -3.551 1.00 0.00 H new ATOM 0 HA SER A 2 -19.187 1.850 -2.515 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.554 -0.670 -3.053 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.584 -0.602 -1.595 1.00 0.00 H new ATOM 0 HG SER A 2 -19.643 0.258 -0.567 1.00 0.00 H new ATOM 35 N ALA A 3 -16.590 2.680 -1.093 1.00 0.00 N ATOM 36 CA ALA A 3 -15.974 3.347 0.110 1.00 0.00 C ATOM 37 C ALA A 3 -15.261 2.332 1.022 1.00 0.00 C ATOM 38 O ALA A 3 -14.209 2.620 1.557 1.00 0.00 O ATOM 39 CB ALA A 3 -17.123 4.036 0.857 1.00 0.00 C ATOM 0 H ALA A 3 -16.076 2.825 -1.962 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.212 4.063 -0.198 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.732 4.538 1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.595 4.769 0.203 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.860 3.291 1.158 1.00 0.00 H new ATOM 45 N LEU A 4 -15.816 1.158 1.210 1.00 0.00 N ATOM 46 CA LEU A 4 -15.155 0.146 2.095 1.00 0.00 C ATOM 47 C LEU A 4 -14.563 -1.015 1.276 1.00 0.00 C ATOM 48 O LEU A 4 -14.226 -2.050 1.820 1.00 0.00 O ATOM 49 CB LEU A 4 -16.269 -0.361 3.021 1.00 0.00 C ATOM 50 CG LEU A 4 -16.094 0.224 4.429 1.00 0.00 C ATOM 51 CD1 LEU A 4 -14.724 -0.172 4.991 1.00 0.00 C ATOM 52 CD2 LEU A 4 -16.199 1.752 4.366 1.00 0.00 C ATOM 0 H LEU A 4 -16.696 0.857 0.790 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.322 0.581 2.648 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -17.242 -0.078 2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -16.247 -1.450 3.066 1.00 0.00 H new ATOM 0 HG LEU A 4 -16.876 -0.169 5.079 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.606 0.246 5.991 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -14.652 -1.258 5.041 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.939 0.214 4.341 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -16.075 2.167 5.366 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.420 2.144 3.711 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -17.177 2.034 3.975 1.00 0.00 H new ATOM 64 N VAL A 5 -14.427 -0.854 -0.020 1.00 0.00 N ATOM 65 CA VAL A 5 -13.850 -1.956 -0.855 1.00 0.00 C ATOM 66 C VAL A 5 -12.481 -1.545 -1.418 1.00 0.00 C ATOM 67 O VAL A 5 -11.550 -2.328 -1.426 1.00 0.00 O ATOM 68 CB VAL A 5 -14.862 -2.183 -1.987 1.00 0.00 C ATOM 69 CG1 VAL A 5 -14.325 -3.241 -2.956 1.00 0.00 C ATOM 70 CG2 VAL A 5 -16.189 -2.672 -1.398 1.00 0.00 C ATOM 0 H VAL A 5 -14.689 -0.012 -0.533 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.687 -2.864 -0.275 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.018 -1.245 -2.519 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -15.046 -3.399 -3.758 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -13.380 -2.900 -3.380 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -14.166 -4.177 -2.421 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -16.907 -2.833 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -16.027 -3.608 -0.864 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -16.579 -1.923 -0.708 1.00 0.00 H new ATOM 80 N ASN A 6 -12.350 -0.327 -1.892 1.00 0.00 N ATOM 81 CA ASN A 6 -11.038 0.123 -2.455 1.00 0.00 C ATOM 82 C ASN A 6 -10.089 0.606 -1.346 1.00 0.00 C ATOM 83 O ASN A 6 -8.892 0.647 -1.542 1.00 0.00 O ATOM 84 CB ASN A 6 -11.372 1.273 -3.409 1.00 0.00 C ATOM 85 CG ASN A 6 -10.105 1.704 -4.160 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.288 0.880 -4.523 1.00 0.00 O ATOM 87 ND2 ASN A 6 -9.905 2.970 -4.407 1.00 0.00 N ATOM 0 H ASN A 6 -13.093 0.372 -1.913 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.527 -0.695 -2.963 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.138 0.960 -4.118 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -11.780 2.115 -2.850 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.065 3.266 -4.904 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.589 3.663 -4.103 1.00 0.00 H new ATOM 94 N SER A 7 -10.602 0.973 -0.190 1.00 0.00 N ATOM 95 CA SER A 7 -9.699 1.448 0.911 1.00 0.00 C ATOM 96 C SER A 7 -8.586 0.421 1.154 1.00 0.00 C ATOM 97 O SER A 7 -7.415 0.750 1.140 1.00 0.00 O ATOM 98 CB SER A 7 -10.588 1.581 2.151 1.00 0.00 C ATOM 99 OG SER A 7 -9.886 2.302 3.158 1.00 0.00 O ATOM 0 H SER A 7 -11.597 0.964 0.036 1.00 0.00 H new ATOM 0 HA SER A 7 -9.219 2.395 0.664 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.513 2.098 1.896 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.866 0.594 2.521 1.00 0.00 H new ATOM 0 HG SER A 7 -10.453 2.390 3.952 1.00 0.00 H new ATOM 105 N TYR A 8 -8.945 -0.824 1.358 1.00 0.00 N ATOM 106 CA TYR A 8 -7.912 -1.881 1.582 1.00 0.00 C ATOM 107 C TYR A 8 -7.157 -2.153 0.275 1.00 0.00 C ATOM 108 O TYR A 8 -5.951 -2.320 0.270 1.00 0.00 O ATOM 109 CB TYR A 8 -8.699 -3.121 2.020 1.00 0.00 C ATOM 110 CG TYR A 8 -7.761 -4.124 2.650 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.105 -5.070 1.851 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.551 -4.111 4.033 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.240 -6.001 2.438 1.00 0.00 C ATOM 114 CE2 TYR A 8 -6.686 -5.041 4.619 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.029 -5.986 3.822 1.00 0.00 C ATOM 116 OH TYR A 8 -5.176 -6.903 4.400 1.00 0.00 O ATOM 0 H TYR A 8 -9.910 -1.153 1.379 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.171 -1.590 2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.475 -2.838 2.731 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.200 -3.567 1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.267 -5.081 0.783 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.057 -3.382 4.649 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.735 -6.731 1.823 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.525 -5.030 5.687 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.142 -6.753 5.368 1.00 0.00 H new ATOM 126 N LEU A 9 -7.862 -2.191 -0.832 1.00 0.00 N ATOM 127 CA LEU A 9 -7.201 -2.444 -2.151 1.00 0.00 C ATOM 128 C LEU A 9 -6.158 -1.357 -2.444 1.00 0.00 C ATOM 129 O LEU A 9 -5.111 -1.630 -3.001 1.00 0.00 O ATOM 130 CB LEU A 9 -8.336 -2.394 -3.183 1.00 0.00 C ATOM 131 CG LEU A 9 -9.175 -3.675 -3.099 1.00 0.00 C ATOM 132 CD1 LEU A 9 -10.247 -3.653 -4.192 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.276 -4.900 -3.295 1.00 0.00 C ATOM 0 H LEU A 9 -8.872 -2.057 -0.877 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.675 -3.398 -2.170 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.966 -1.524 -3.001 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.923 -2.285 -4.186 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.649 -3.730 -2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.844 -4.563 -4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.892 -2.786 -4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.769 -3.595 -5.170 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.878 -5.807 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.797 -4.847 -4.273 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.512 -4.919 -2.518 1.00 0.00 H new ATOM 145 N TRP A 10 -6.431 -0.133 -2.065 1.00 0.00 N ATOM 146 CA TRP A 10 -5.451 0.969 -2.311 1.00 0.00 C ATOM 147 C TRP A 10 -4.250 0.825 -1.366 1.00 0.00 C ATOM 148 O TRP A 10 -3.119 1.038 -1.758 1.00 0.00 O ATOM 149 CB TRP A 10 -6.219 2.266 -2.023 1.00 0.00 C ATOM 150 CG TRP A 10 -5.295 3.440 -2.146 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.467 3.671 -3.193 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.088 4.539 -1.213 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.765 4.838 -2.959 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.113 5.412 -1.753 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.645 4.862 0.038 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.707 6.562 -1.077 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.238 6.020 0.721 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.271 6.868 0.165 1.00 0.00 C ATOM 0 H TRP A 10 -7.291 0.151 -1.596 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.059 0.954 -3.328 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.050 2.370 -2.721 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.647 2.231 -1.021 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.371 3.045 -4.068 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.074 5.228 -3.600 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.391 4.215 0.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.961 7.212 -1.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.673 6.258 1.680 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.962 7.757 0.695 1.00 0.00 H new ATOM 169 N GLN A 11 -4.489 0.464 -0.127 1.00 0.00 N ATOM 170 CA GLN A 11 -3.359 0.305 0.841 1.00 0.00 C ATOM 171 C GLN A 11 -2.395 -0.788 0.365 1.00 0.00 C ATOM 172 O GLN A 11 -1.195 -0.642 0.468 1.00 0.00 O ATOM 173 CB GLN A 11 -4.011 -0.090 2.170 1.00 0.00 C ATOM 174 CG GLN A 11 -4.369 1.174 2.957 1.00 0.00 C ATOM 175 CD GLN A 11 -3.195 1.570 3.859 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.082 1.727 3.396 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.396 1.743 5.137 1.00 0.00 N ATOM 0 H GLN A 11 -5.416 0.273 0.254 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.775 1.220 0.936 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.907 -0.683 1.986 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.330 -0.713 2.751 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.603 1.988 2.270 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.260 0.999 3.560 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.329 1.612 5.529 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.621 2.009 5.744 1.00 0.00 H new ATOM 186 N ARG A 12 -2.913 -1.874 -0.163 1.00 0.00 N ATOM 187 CA ARG A 12 -2.025 -2.977 -0.658 1.00 0.00 C ATOM 188 C ARG A 12 -0.996 -2.426 -1.656 1.00 0.00 C ATOM 189 O ARG A 12 0.154 -2.827 -1.660 1.00 0.00 O ATOM 190 CB ARG A 12 -2.964 -3.968 -1.357 1.00 0.00 C ATOM 191 CG ARG A 12 -2.930 -5.313 -0.624 1.00 0.00 C ATOM 192 CD ARG A 12 -3.509 -6.408 -1.526 1.00 0.00 C ATOM 193 NE ARG A 12 -2.328 -7.017 -2.206 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.175 -6.880 -3.496 1.00 0.00 C ATOM 195 NH1 ARG A 12 -2.741 -7.730 -4.313 1.00 0.00 N ATOM 196 NH2 ARG A 12 -1.457 -5.894 -3.968 1.00 0.00 N ATOM 0 H ARG A 12 -3.913 -2.044 -0.272 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.467 -3.445 0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.980 -3.575 -1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.661 -4.101 -2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.905 -5.561 -0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.504 -5.249 0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.055 -7.150 -0.944 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.210 -5.993 -2.250 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.641 -7.540 -1.663 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.301 -8.498 -3.943 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.623 -7.625 -5.321 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.017 -5.232 -3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.337 -5.787 -4.975 1.00 0.00 H new ATOM 210 N TRP A 13 -1.408 -1.504 -2.495 1.00 0.00 N ATOM 211 CA TRP A 13 -0.471 -0.906 -3.498 1.00 0.00 C ATOM 212 C TRP A 13 0.720 -0.248 -2.788 1.00 0.00 C ATOM 213 O TRP A 13 1.859 -0.636 -2.970 1.00 0.00 O ATOM 214 CB TRP A 13 -1.302 0.160 -4.224 1.00 0.00 C ATOM 215 CG TRP A 13 -1.062 0.104 -5.702 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.928 0.565 -6.628 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.087 -0.415 -6.438 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.394 0.358 -7.888 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.154 -0.244 -7.823 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.298 -1.015 -6.047 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.773 -0.652 -8.783 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.231 -1.426 -7.010 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.970 -1.246 -8.375 1.00 0.00 C ATOM 0 H TRP A 13 -2.360 -1.138 -2.527 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.066 -1.654 -4.179 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.361 0.006 -4.017 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.044 1.149 -3.846 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.884 1.022 -6.420 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.860 0.618 -8.757 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.511 -1.160 -4.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.567 -0.510 -9.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.157 -1.885 -6.697 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.693 -1.566 -9.111 1.00 0.00 H new ATOM 234 N GLU A 14 0.457 0.747 -1.982 1.00 0.00 N ATOM 235 CA GLU A 14 1.558 1.448 -1.256 1.00 0.00 C ATOM 236 C GLU A 14 2.223 0.509 -0.247 1.00 0.00 C ATOM 237 O GLU A 14 3.415 0.584 -0.022 1.00 0.00 O ATOM 238 CB GLU A 14 0.881 2.622 -0.556 1.00 0.00 C ATOM 239 CG GLU A 14 0.287 3.558 -1.614 1.00 0.00 C ATOM 240 CD GLU A 14 0.350 5.003 -1.113 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.450 5.496 -0.918 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.702 5.591 -0.935 1.00 0.00 O ATOM 0 H GLU A 14 -0.479 1.107 -1.794 1.00 0.00 H new ATOM 0 HA GLU A 14 2.350 1.780 -1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.097 2.262 0.111 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.602 3.159 0.060 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.838 3.462 -2.550 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.746 3.279 -1.822 1.00 0.00 H new ATOM 249 N ASN A 15 1.467 -0.385 0.350 1.00 0.00 N ATOM 250 CA ASN A 15 2.071 -1.344 1.327 1.00 0.00 C ATOM 251 C ASN A 15 3.276 -2.032 0.678 1.00 0.00 C ATOM 252 O ASN A 15 4.334 -2.125 1.266 1.00 0.00 O ATOM 253 CB ASN A 15 0.968 -2.362 1.642 1.00 0.00 C ATOM 254 CG ASN A 15 1.270 -3.056 2.973 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.513 -2.936 3.917 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.348 -3.780 3.094 1.00 0.00 N ATOM 0 H ASN A 15 0.463 -0.490 0.203 1.00 0.00 H new ATOM 0 HA ASN A 15 2.421 -0.852 2.235 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.001 -1.861 1.693 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.902 -3.100 0.843 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.554 -4.244 3.979 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.985 -3.883 2.304 1.00 0.00 H new ATOM 263 N TRP A 16 3.127 -2.490 -0.544 1.00 0.00 N ATOM 264 CA TRP A 16 4.267 -3.149 -1.250 1.00 0.00 C ATOM 265 C TRP A 16 5.320 -2.093 -1.615 1.00 0.00 C ATOM 266 O TRP A 16 6.506 -2.307 -1.454 1.00 0.00 O ATOM 267 CB TRP A 16 3.656 -3.771 -2.516 1.00 0.00 C ATOM 268 CG TRP A 16 4.733 -4.042 -3.521 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.452 -5.185 -3.603 1.00 0.00 C ATOM 270 CD2 TRP A 16 5.231 -3.170 -4.579 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.355 -5.073 -4.644 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.257 -3.849 -5.276 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.891 -1.870 -4.998 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.926 -3.259 -6.350 1.00 0.00 C ATOM 275 CZ3 TRP A 16 5.563 -1.274 -6.078 1.00 0.00 C ATOM 276 CH2 TRP A 16 6.578 -1.968 -6.752 1.00 0.00 C ATOM 0 H TRP A 16 2.262 -2.434 -1.081 1.00 0.00 H new ATOM 0 HA TRP A 16 4.761 -3.903 -0.637 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.140 -4.698 -2.264 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.912 -3.097 -2.940 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.339 -6.045 -2.960 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.013 -5.805 -4.912 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.109 -1.328 -4.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.707 -3.797 -6.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.296 -0.275 -6.391 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.090 -1.504 -7.582 1.00 0.00 H new ATOM 287 N PHE A 17 4.886 -0.955 -2.104 1.00 0.00 N ATOM 288 CA PHE A 17 5.846 0.125 -2.480 1.00 0.00 C ATOM 289 C PHE A 17 6.691 0.518 -1.265 1.00 0.00 C ATOM 290 O PHE A 17 7.902 0.533 -1.327 1.00 0.00 O ATOM 291 CB PHE A 17 4.972 1.299 -2.938 1.00 0.00 C ATOM 292 CG PHE A 17 5.851 2.440 -3.397 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.499 2.371 -4.637 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.020 3.566 -2.582 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.313 3.427 -5.060 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.834 4.621 -3.006 1.00 0.00 C ATOM 297 CZ PHE A 17 7.481 4.552 -4.245 1.00 0.00 C ATOM 0 H PHE A 17 3.903 -0.730 -2.258 1.00 0.00 H new ATOM 0 HA PHE A 17 6.538 -0.188 -3.262 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.317 0.982 -3.750 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.330 1.628 -2.121 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.370 1.503 -5.266 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.521 3.620 -1.625 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.812 3.374 -6.016 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.963 5.489 -2.377 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.110 5.367 -4.572 1.00 0.00 H new ATOM 307 N TRP A 18 6.061 0.822 -0.160 1.00 0.00 N ATOM 308 CA TRP A 18 6.831 1.201 1.063 1.00 0.00 C ATOM 309 C TRP A 18 7.676 0.016 1.545 1.00 0.00 C ATOM 310 O TRP A 18 8.763 0.193 2.056 1.00 0.00 O ATOM 311 CB TRP A 18 5.776 1.578 2.110 1.00 0.00 C ATOM 312 CG TRP A 18 5.054 2.819 1.679 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.715 2.997 1.746 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.603 4.048 1.118 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.406 4.254 1.259 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.536 4.940 0.861 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.909 4.474 0.809 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.754 6.206 0.317 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.133 5.747 0.262 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.057 6.611 0.017 1.00 0.00 C ATOM 0 H TRP A 18 5.047 0.824 -0.051 1.00 0.00 H new ATOM 0 HA TRP A 18 7.519 2.025 0.875 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.067 0.759 2.237 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.252 1.740 3.077 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.003 2.275 2.119 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.459 4.628 1.201 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.745 3.816 0.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.922 6.868 0.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.139 6.062 0.029 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.235 7.590 -0.404 1.00 0.00 H new ATOM 331 N ASN A 19 7.187 -1.190 1.381 1.00 0.00 N ATOM 332 CA ASN A 19 7.969 -2.386 1.829 1.00 0.00 C ATOM 333 C ASN A 19 9.226 -2.579 0.966 1.00 0.00 C ATOM 334 O ASN A 19 10.284 -2.890 1.475 1.00 0.00 O ATOM 335 CB ASN A 19 7.018 -3.577 1.667 1.00 0.00 C ATOM 336 CG ASN A 19 6.373 -3.900 3.016 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.743 -4.858 3.662 1.00 0.00 O ATOM 338 ND2 ASN A 19 5.419 -3.135 3.474 1.00 0.00 N ATOM 0 H ASN A 19 6.283 -1.398 0.957 1.00 0.00 H new ATOM 0 HA ASN A 19 8.314 -2.275 2.857 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.249 -3.345 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.564 -4.444 1.296 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.986 -3.343 4.374 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.107 -2.329 2.932 1.00 0.00 H new ATOM 345 N VAL A 20 9.120 -2.408 -0.331 1.00 0.00 N ATOM 346 CA VAL A 20 10.321 -2.597 -1.213 1.00 0.00 C ATOM 347 C VAL A 20 11.112 -1.285 -1.376 1.00 0.00 C ATOM 348 O VAL A 20 12.297 -1.311 -1.652 1.00 0.00 O ATOM 349 CB VAL A 20 9.784 -3.083 -2.572 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.988 -4.378 -2.382 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.879 -2.017 -3.203 1.00 0.00 C ATOM 0 H VAL A 20 8.261 -2.148 -0.816 1.00 0.00 H new ATOM 0 HA VAL A 20 11.012 -3.318 -0.776 1.00 0.00 H new ATOM 0 HB VAL A 20 10.630 -3.267 -3.234 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.610 -4.718 -3.346 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.636 -5.144 -1.956 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.151 -4.195 -1.708 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.508 -2.376 -4.163 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.037 -1.816 -2.541 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.448 -1.100 -3.355 1.00 0.00 H new ATOM 361 N THR A 21 10.477 -0.146 -1.217 1.00 0.00 N ATOM 362 CA THR A 21 11.212 1.152 -1.374 1.00 0.00 C ATOM 363 C THR A 21 11.910 1.539 -0.067 1.00 0.00 C ATOM 364 O THR A 21 13.093 1.821 -0.052 1.00 0.00 O ATOM 365 CB THR A 21 10.143 2.187 -1.749 1.00 0.00 C ATOM 366 OG1 THR A 21 9.550 1.825 -2.988 1.00 0.00 O ATOM 367 CG2 THR A 21 10.784 3.571 -1.880 1.00 0.00 C ATOM 0 H THR A 21 9.487 -0.059 -0.987 1.00 0.00 H new ATOM 0 HA THR A 21 11.990 1.086 -2.134 1.00 0.00 H new ATOM 0 HB THR A 21 9.381 2.215 -0.970 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.774 1.249 -2.824 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.020 4.302 -2.146 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.240 3.852 -0.931 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.549 3.546 -2.656 1.00 0.00 H new ATOM 375 N LEU A 22 11.192 1.551 1.027 1.00 0.00 N ATOM 376 CA LEU A 22 11.825 1.920 2.333 1.00 0.00 C ATOM 377 C LEU A 22 12.773 0.806 2.781 1.00 0.00 C ATOM 378 O LEU A 22 13.967 1.004 2.879 1.00 0.00 O ATOM 379 CB LEU A 22 10.671 2.089 3.334 1.00 0.00 C ATOM 380 CG LEU A 22 9.705 3.176 2.848 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.434 3.146 3.700 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.370 4.550 2.975 1.00 0.00 C ATOM 0 H LEU A 22 10.199 1.323 1.075 1.00 0.00 H new ATOM 0 HA LEU A 22 12.411 2.836 2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.139 1.145 3.450 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.066 2.355 4.314 1.00 0.00 H new ATOM 0 HG LEU A 22 9.450 2.992 1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.747 3.918 3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.958 2.170 3.609 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.691 3.328 4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.681 5.321 2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.627 4.735 4.018 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.275 4.573 2.369 1.00 0.00 H new ATOM 394 N ARG A 23 12.243 -0.366 3.038 1.00 0.00 N ATOM 395 CA ARG A 23 13.091 -1.526 3.470 1.00 0.00 C ATOM 396 C ARG A 23 14.039 -1.128 4.617 1.00 0.00 C ATOM 397 O ARG A 23 15.226 -0.956 4.404 1.00 0.00 O ATOM 398 CB ARG A 23 13.891 -1.920 2.224 1.00 0.00 C ATOM 399 CG ARG A 23 13.218 -3.103 1.523 1.00 0.00 C ATOM 400 CD ARG A 23 14.282 -4.098 1.049 1.00 0.00 C ATOM 401 NE ARG A 23 15.190 -3.313 0.164 1.00 0.00 N ATOM 402 CZ ARG A 23 15.307 -3.625 -1.096 1.00 0.00 C ATOM 403 NH1 ARG A 23 14.386 -3.256 -1.949 1.00 0.00 N ATOM 404 NH2 ARG A 23 16.347 -4.304 -1.502 1.00 0.00 N ATOM 0 H ARG A 23 11.247 -0.572 2.966 1.00 0.00 H new ATOM 0 HA ARG A 23 12.483 -2.348 3.848 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.958 -1.073 1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.910 -2.185 2.505 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.525 -3.595 2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.633 -2.750 0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.826 -4.523 1.892 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.830 -4.930 0.509 1.00 0.00 H new ATOM 0 HE ARG A 23 15.721 -2.530 0.546 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.577 -2.724 -1.628 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.477 -3.500 -2.935 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.063 -4.588 -0.834 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.442 -4.550 -2.487 1.00 0.00 H new ATOM 418 N PRO A 24 13.486 -1.001 5.801 1.00 0.00 N ATOM 419 CA PRO A 24 14.301 -0.631 6.986 1.00 0.00 C ATOM 420 C PRO A 24 15.088 -1.852 7.502 1.00 0.00 C ATOM 421 O PRO A 24 15.016 -2.201 8.666 1.00 0.00 O ATOM 422 CB PRO A 24 13.257 -0.177 8.005 1.00 0.00 C ATOM 423 CG PRO A 24 11.989 -0.876 7.615 1.00 0.00 C ATOM 424 CD PRO A 24 12.068 -1.182 6.139 1.00 0.00 C ATOM 0 HA PRO A 24 15.046 0.137 6.776 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.556 -0.443 9.019 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.132 0.906 7.983 1.00 0.00 H new ATOM 0 HG2 PRO A 24 11.866 -1.794 8.190 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.125 -0.248 7.829 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.736 -2.198 5.926 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.433 -0.511 5.560 1.00 0.00 H new ATOM 432 N GLU A 25 15.834 -2.501 6.638 1.00 0.00 N ATOM 433 CA GLU A 25 16.625 -3.701 7.059 1.00 0.00 C ATOM 434 C GLU A 25 17.596 -4.115 5.943 1.00 0.00 C ATOM 435 O GLU A 25 18.781 -4.271 6.169 1.00 0.00 O ATOM 436 CB GLU A 25 15.587 -4.805 7.300 1.00 0.00 C ATOM 437 CG GLU A 25 15.708 -5.323 8.737 1.00 0.00 C ATOM 438 CD GLU A 25 16.986 -6.154 8.881 1.00 0.00 C ATOM 439 OE1 GLU A 25 16.975 -7.301 8.463 1.00 0.00 O ATOM 440 OE2 GLU A 25 17.954 -5.629 9.406 1.00 0.00 O ATOM 0 H GLU A 25 15.929 -2.249 5.654 1.00 0.00 H new ATOM 0 HA GLU A 25 17.224 -3.505 7.948 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.583 -4.418 7.126 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.740 -5.622 6.595 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.727 -4.486 9.435 1.00 0.00 H new ATOM 0 HG3 GLU A 25 14.838 -5.929 8.990 1.00 0.00 H new ATOM 447 N ARG A 26 17.100 -4.293 4.742 1.00 0.00 N ATOM 448 CA ARG A 26 17.987 -4.697 3.605 1.00 0.00 C ATOM 449 C ARG A 26 17.584 -3.955 2.315 1.00 0.00 C ATOM 450 O ARG A 26 17.788 -4.503 1.242 1.00 0.00 O ATOM 451 CB ARG A 26 17.782 -6.213 3.460 1.00 0.00 C ATOM 452 CG ARG A 26 16.291 -6.529 3.292 1.00 0.00 C ATOM 453 CD ARG A 26 16.113 -7.634 2.248 1.00 0.00 C ATOM 454 NE ARG A 26 14.749 -7.419 1.685 1.00 0.00 N ATOM 455 CZ ARG A 26 13.693 -7.801 2.355 1.00 0.00 C ATOM 456 NH1 ARG A 26 13.275 -9.037 2.266 1.00 0.00 N ATOM 457 NH2 ARG A 26 13.058 -6.948 3.117 1.00 0.00 N ATOM 458 OXT ARG A 26 17.084 -2.847 2.424 1.00 0.00 O ATOM 0 H ARG A 26 16.116 -4.176 4.499 1.00 0.00 H new ATOM 0 HA ARG A 26 19.032 -4.448 3.787 1.00 0.00 H new ATOM 0 HB2 ARG A 26 18.339 -6.583 2.599 1.00 0.00 H new ATOM 0 HB3 ARG A 26 18.174 -6.727 4.338 1.00 0.00 H new ATOM 0 HG2 ARG A 26 15.866 -6.844 4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 26 15.752 -5.633 2.983 1.00 0.00 H new ATOM 0 HD2 ARG A 26 16.875 -7.569 1.471 1.00 0.00 H new ATOM 0 HD3 ARG A 26 16.202 -8.622 2.700 1.00 0.00 H new ATOM 0 HE ARG A 26 14.639 -6.973 0.774 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.773 -9.702 1.674 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.451 -9.336 2.788 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.387 -5.985 3.188 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.234 -7.246 3.640 1.00 0.00 H new TER 472 ARG A 26