USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 HIS : no HD1:sc= -0.109 X(o=-0.49,f=-0.44) USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.38 K(o=-0.49,f=-5.8!) USER MOD Set 2.1: A 10 TYR OH : rot 30:sc= 0.108 USER MOD Set 2.2: A 15 GLN : amide:sc= 0.838 K(o=0.95,f=-1.5!) USER MOD Single : A 1 ASP N :NH3+ -119:sc= 0.0305 (180deg=-0.101) USER MOD Single : A 6 HIS : no HD1:sc= -0.142 X(o=-0.14,f=-0.16) USER MOD Single : A 8 SER OG : rot -86:sc= 0.952 USER MOD Single : A 26 SER OG : rot -170:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.947 K(o=-0.95,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0971) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -18.274 -0.767 -7.407 1.00 0.00 N ATOM 2 CA ASP A 1 -17.123 -0.010 -7.987 1.00 0.00 C ATOM 3 C ASP A 1 -17.245 0.043 -9.515 1.00 0.00 C ATOM 4 O ASP A 1 -17.870 -0.813 -10.113 1.00 0.00 O ATOM 5 CB ASP A 1 -15.790 -0.694 -7.617 1.00 0.00 C ATOM 6 CG ASP A 1 -15.653 -0.763 -6.085 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.122 0.193 -5.544 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.086 -1.768 -5.544 1.00 0.00 O ATOM 0 H1 ASP A 1 -18.816 -0.144 -6.775 1.00 0.00 H new ATOM 0 H2 ASP A 1 -18.891 -1.103 -8.174 1.00 0.00 H new ATOM 0 H3 ASP A 1 -17.917 -1.582 -6.868 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.139 1.001 -7.580 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.755 -1.698 -8.041 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.954 -0.139 -8.042 1.00 0.00 H new ATOM 15 N ALA A 2 -16.641 1.048 -10.101 1.00 0.00 N ATOM 16 CA ALA A 2 -16.689 1.206 -11.586 1.00 0.00 C ATOM 17 C ALA A 2 -15.472 1.959 -12.122 1.00 0.00 C ATOM 18 O ALA A 2 -14.923 2.842 -11.490 1.00 0.00 O ATOM 19 CB ALA A 2 -17.954 1.976 -11.993 1.00 0.00 C ATOM 0 H ALA A 2 -16.114 1.770 -9.610 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.694 0.203 -12.013 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.980 2.086 -13.077 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.836 1.427 -11.663 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -17.945 2.962 -11.528 1.00 0.00 H new ATOM 25 N GLU A 3 -15.114 1.543 -13.303 1.00 0.00 N ATOM 26 CA GLU A 3 -13.959 2.109 -14.060 1.00 0.00 C ATOM 27 C GLU A 3 -14.090 1.617 -15.515 1.00 0.00 C ATOM 28 O GLU A 3 -13.123 1.500 -16.246 1.00 0.00 O ATOM 29 CB GLU A 3 -12.618 1.612 -13.418 1.00 0.00 C ATOM 30 CG GLU A 3 -12.682 0.134 -12.940 1.00 0.00 C ATOM 31 CD GLU A 3 -13.180 -0.789 -14.071 1.00 0.00 C ATOM 32 OE1 GLU A 3 -12.370 -1.104 -14.927 1.00 0.00 O ATOM 33 OE2 GLU A 3 -14.350 -1.128 -14.020 1.00 0.00 O ATOM 0 H GLU A 3 -15.600 0.796 -13.800 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.955 3.199 -14.031 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -11.813 1.718 -14.145 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -12.369 2.251 -12.571 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.695 -0.189 -12.610 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.347 0.054 -12.080 1.00 0.00 H new ATOM 40 N PHE A 4 -15.323 1.350 -15.870 1.00 0.00 N ATOM 41 CA PHE A 4 -15.678 0.854 -17.235 1.00 0.00 C ATOM 42 C PHE A 4 -15.782 1.990 -18.263 1.00 0.00 C ATOM 43 O PHE A 4 -16.596 1.944 -19.165 1.00 0.00 O ATOM 44 CB PHE A 4 -17.024 0.095 -17.150 1.00 0.00 C ATOM 45 CG PHE A 4 -16.980 -0.976 -16.048 1.00 0.00 C ATOM 46 CD1 PHE A 4 -16.410 -2.213 -16.291 1.00 0.00 C ATOM 47 CD2 PHE A 4 -17.516 -0.714 -14.801 1.00 0.00 C ATOM 48 CE1 PHE A 4 -16.378 -3.173 -15.300 1.00 0.00 C ATOM 49 CE2 PHE A 4 -17.484 -1.673 -13.811 1.00 0.00 C ATOM 50 CZ PHE A 4 -16.914 -2.903 -14.059 1.00 0.00 C ATOM 0 H PHE A 4 -16.124 1.460 -15.248 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.881 0.192 -17.575 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -17.831 0.799 -16.947 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -17.243 -0.373 -18.110 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.988 -2.429 -17.261 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -17.963 0.249 -14.601 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.933 -4.137 -15.497 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -17.906 -1.460 -12.840 1.00 0.00 H new ATOM 0 HZ PHE A 4 -16.887 -3.654 -13.283 1.00 0.00 H new ATOM 60 N ARG A 5 -14.946 2.981 -18.086 1.00 0.00 N ATOM 61 CA ARG A 5 -14.922 4.152 -19.008 1.00 0.00 C ATOM 62 C ARG A 5 -14.207 3.711 -20.299 1.00 0.00 C ATOM 63 O ARG A 5 -13.059 4.039 -20.518 1.00 0.00 O ATOM 64 CB ARG A 5 -14.166 5.306 -18.298 1.00 0.00 C ATOM 65 CG ARG A 5 -14.135 6.574 -19.191 1.00 0.00 C ATOM 66 CD ARG A 5 -13.047 7.557 -18.698 1.00 0.00 C ATOM 67 NE ARG A 5 -12.236 7.998 -19.878 1.00 0.00 N ATOM 68 CZ ARG A 5 -11.410 9.013 -19.799 1.00 0.00 C ATOM 69 NH1 ARG A 5 -11.275 9.670 -18.673 1.00 0.00 N ATOM 70 NH2 ARG A 5 -10.739 9.339 -20.872 1.00 0.00 N ATOM 0 H ARG A 5 -14.267 3.027 -17.326 1.00 0.00 H new ATOM 0 HA ARG A 5 -15.922 4.503 -19.262 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.651 5.535 -17.349 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.148 4.993 -18.068 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.938 6.293 -20.225 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.109 7.062 -19.174 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.506 8.417 -18.211 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.408 7.075 -17.958 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.329 7.498 -20.762 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.814 9.392 -17.853 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.631 10.459 -18.617 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.867 8.809 -21.734 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.087 10.123 -20.847 1.00 0.00 H new ATOM 84 N HIS A 6 -14.910 2.960 -21.115 1.00 0.00 N ATOM 85 CA HIS A 6 -14.357 2.448 -22.417 1.00 0.00 C ATOM 86 C HIS A 6 -12.985 1.740 -22.265 1.00 0.00 C ATOM 87 O HIS A 6 -12.316 1.469 -23.243 1.00 0.00 O ATOM 88 CB HIS A 6 -14.235 3.650 -23.393 1.00 0.00 C ATOM 89 CG HIS A 6 -14.128 3.149 -24.841 1.00 0.00 C ATOM 90 ND1 HIS A 6 -15.035 2.467 -25.459 1.00 0.00 N ATOM 91 CD2 HIS A 6 -13.114 3.291 -25.774 1.00 0.00 C ATOM 92 CE1 HIS A 6 -14.637 2.201 -26.663 1.00 0.00 C ATOM 93 NE2 HIS A 6 -13.447 2.695 -26.901 1.00 0.00 N ATOM 0 H HIS A 6 -15.871 2.672 -20.929 1.00 0.00 H new ATOM 0 HA HIS A 6 -15.041 1.692 -22.802 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -15.103 4.302 -23.289 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -13.357 4.245 -23.141 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -12.185 3.814 -25.603 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -15.215 1.641 -27.383 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -12.903 2.633 -27.762 1.00 0.00 H new ATOM 101 N ASP A 7 -12.615 1.466 -21.036 1.00 0.00 N ATOM 102 CA ASP A 7 -11.323 0.790 -20.704 1.00 0.00 C ATOM 103 C ASP A 7 -10.151 1.661 -21.176 1.00 0.00 C ATOM 104 O ASP A 7 -9.085 1.178 -21.506 1.00 0.00 O ATOM 105 CB ASP A 7 -11.290 -0.606 -21.391 1.00 0.00 C ATOM 106 CG ASP A 7 -10.416 -1.549 -20.548 1.00 0.00 C ATOM 107 OD1 ASP A 7 -10.961 -2.091 -19.599 1.00 0.00 O ATOM 108 OD2 ASP A 7 -9.253 -1.674 -20.898 1.00 0.00 O ATOM 0 H ASP A 7 -13.181 1.694 -20.218 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.235 0.654 -19.626 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -12.300 -1.007 -21.482 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -10.889 -0.521 -22.401 1.00 0.00 H new ATOM 113 N SER A 8 -10.411 2.945 -21.181 1.00 0.00 N ATOM 114 CA SER A 8 -9.394 3.945 -21.608 1.00 0.00 C ATOM 115 C SER A 8 -8.286 4.038 -20.551 1.00 0.00 C ATOM 116 O SER A 8 -7.137 4.292 -20.860 1.00 0.00 O ATOM 117 CB SER A 8 -10.087 5.319 -21.787 1.00 0.00 C ATOM 118 OG SER A 8 -10.737 5.600 -20.552 1.00 0.00 O ATOM 0 H SER A 8 -11.306 3.347 -20.900 1.00 0.00 H new ATOM 0 HA SER A 8 -8.945 3.642 -22.554 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.359 6.093 -22.029 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.805 5.289 -22.607 1.00 0.00 H new ATOM 0 HG SER A 8 -11.627 5.191 -20.550 1.00 0.00 H new ATOM 124 N GLY A 9 -8.696 3.821 -19.330 1.00 0.00 N ATOM 125 CA GLY A 9 -7.762 3.868 -18.171 1.00 0.00 C ATOM 126 C GLY A 9 -8.553 3.601 -16.893 1.00 0.00 C ATOM 127 O GLY A 9 -9.049 4.522 -16.273 1.00 0.00 O ATOM 0 H GLY A 9 -9.663 3.608 -19.084 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.974 3.124 -18.290 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.275 4.842 -18.117 1.00 0.00 H new ATOM 131 N TYR A 10 -8.648 2.343 -16.539 1.00 0.00 N ATOM 132 CA TYR A 10 -9.395 1.947 -15.309 1.00 0.00 C ATOM 133 C TYR A 10 -8.637 2.375 -14.036 1.00 0.00 C ATOM 134 O TYR A 10 -7.725 3.176 -14.102 1.00 0.00 O ATOM 135 CB TYR A 10 -9.604 0.406 -15.340 1.00 0.00 C ATOM 136 CG TYR A 10 -8.280 -0.344 -15.117 1.00 0.00 C ATOM 137 CD1 TYR A 10 -7.419 -0.577 -16.171 1.00 0.00 C ATOM 138 CD2 TYR A 10 -7.931 -0.795 -13.856 1.00 0.00 C ATOM 139 CE1 TYR A 10 -6.232 -1.247 -15.965 1.00 0.00 C ATOM 140 CE2 TYR A 10 -6.744 -1.465 -13.656 1.00 0.00 C ATOM 141 CZ TYR A 10 -5.886 -1.695 -14.707 1.00 0.00 C ATOM 142 OH TYR A 10 -4.696 -2.366 -14.506 1.00 0.00 O ATOM 0 H TYR A 10 -8.235 1.567 -17.056 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.361 2.451 -15.288 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.321 0.119 -14.571 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.032 0.114 -16.299 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.677 -0.233 -17.162 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.595 -0.620 -13.022 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.566 -1.423 -16.797 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.485 -1.812 -12.667 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.030 -2.051 -15.152 1.00 0.00 H new ATOM 152 N GLU A 11 -9.032 1.827 -12.914 1.00 0.00 N ATOM 153 CA GLU A 11 -8.381 2.158 -11.618 1.00 0.00 C ATOM 154 C GLU A 11 -8.972 1.203 -10.601 1.00 0.00 C ATOM 155 O GLU A 11 -10.154 1.232 -10.314 1.00 0.00 O ATOM 156 CB GLU A 11 -8.689 3.607 -11.178 1.00 0.00 C ATOM 157 CG GLU A 11 -7.829 3.920 -9.921 1.00 0.00 C ATOM 158 CD GLU A 11 -8.582 4.881 -8.985 1.00 0.00 C ATOM 159 OE1 GLU A 11 -8.599 6.058 -9.307 1.00 0.00 O ATOM 160 OE2 GLU A 11 -9.100 4.380 -7.998 1.00 0.00 O ATOM 0 H GLU A 11 -9.793 1.152 -12.845 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.298 2.069 -11.707 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.458 4.307 -11.981 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.749 3.720 -10.952 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.595 2.996 -9.393 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.880 4.364 -10.222 1.00 0.00 H new ATOM 167 N VAL A 12 -8.103 0.377 -10.094 1.00 0.00 N ATOM 168 CA VAL A 12 -8.520 -0.619 -9.086 1.00 0.00 C ATOM 169 C VAL A 12 -8.772 0.107 -7.759 1.00 0.00 C ATOM 170 O VAL A 12 -9.831 0.004 -7.172 1.00 0.00 O ATOM 171 CB VAL A 12 -7.399 -1.646 -8.992 1.00 0.00 C ATOM 172 CG1 VAL A 12 -7.626 -2.581 -7.790 1.00 0.00 C ATOM 173 CG2 VAL A 12 -7.365 -2.468 -10.303 1.00 0.00 C ATOM 0 H VAL A 12 -7.114 0.353 -10.341 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.445 -1.132 -9.351 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.448 -1.133 -8.851 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.816 -3.309 -7.737 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.647 -1.994 -6.872 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -8.576 -3.103 -7.909 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.566 -3.207 -10.248 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -8.320 -2.975 -10.439 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.185 -1.801 -11.146 1.00 0.00 H new ATOM 183 N HIS A 13 -7.754 0.820 -7.358 1.00 0.00 N ATOM 184 CA HIS A 13 -7.770 1.613 -6.093 1.00 0.00 C ATOM 185 C HIS A 13 -6.426 2.343 -5.992 1.00 0.00 C ATOM 186 O HIS A 13 -6.381 3.541 -5.794 1.00 0.00 O ATOM 187 CB HIS A 13 -7.949 0.666 -4.877 1.00 0.00 C ATOM 188 CG HIS A 13 -7.808 1.453 -3.566 1.00 0.00 C ATOM 189 ND1 HIS A 13 -8.283 2.636 -3.353 1.00 0.00 N ATOM 190 CD2 HIS A 13 -7.184 1.116 -2.376 1.00 0.00 C ATOM 191 CE1 HIS A 13 -7.992 3.012 -2.149 1.00 0.00 C ATOM 192 NE2 HIS A 13 -7.308 2.098 -1.505 1.00 0.00 N ATOM 0 H HIS A 13 -6.878 0.888 -7.876 1.00 0.00 H new ATOM 0 HA HIS A 13 -8.596 2.324 -6.096 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.928 0.189 -4.920 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.205 -0.130 -4.914 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.671 0.184 -2.189 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.278 3.964 -1.726 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.953 2.137 -0.550 1.00 0.00 H new ATOM 200 N HIS A 14 -5.379 1.569 -6.137 1.00 0.00 N ATOM 201 CA HIS A 14 -3.986 2.095 -6.068 1.00 0.00 C ATOM 202 C HIS A 14 -3.059 1.155 -6.848 1.00 0.00 C ATOM 203 O HIS A 14 -2.882 0.012 -6.469 1.00 0.00 O ATOM 204 CB HIS A 14 -3.536 2.165 -4.593 1.00 0.00 C ATOM 205 CG HIS A 14 -4.023 3.473 -3.964 1.00 0.00 C ATOM 206 ND1 HIS A 14 -5.090 3.595 -3.245 1.00 0.00 N ATOM 207 CD2 HIS A 14 -3.487 4.747 -4.004 1.00 0.00 C ATOM 208 CE1 HIS A 14 -5.220 4.826 -2.866 1.00 0.00 C ATOM 209 NE2 HIS A 14 -4.245 5.578 -3.315 1.00 0.00 N ATOM 0 H HIS A 14 -5.438 0.565 -6.305 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.944 3.094 -6.503 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.935 1.314 -4.041 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.449 2.104 -4.531 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.581 5.021 -4.523 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.033 5.189 -2.254 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -4.105 6.577 -3.166 1.00 0.00 H new ATOM 217 N GLN A 15 -2.500 1.670 -7.915 1.00 0.00 N ATOM 218 CA GLN A 15 -1.569 0.867 -8.774 1.00 0.00 C ATOM 219 C GLN A 15 -0.212 1.565 -8.890 1.00 0.00 C ATOM 220 O GLN A 15 0.605 1.252 -9.735 1.00 0.00 O ATOM 221 CB GLN A 15 -2.221 0.695 -10.166 1.00 0.00 C ATOM 222 CG GLN A 15 -3.556 -0.075 -10.022 1.00 0.00 C ATOM 223 CD GLN A 15 -4.299 -0.074 -11.362 1.00 0.00 C ATOM 224 OE1 GLN A 15 -5.401 0.427 -11.478 1.00 0.00 O ATOM 225 NE2 GLN A 15 -3.736 -0.625 -12.402 1.00 0.00 N ATOM 0 H GLN A 15 -2.650 2.627 -8.234 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.396 -0.112 -8.326 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.399 1.671 -10.618 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.547 0.154 -10.830 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.364 -1.099 -9.702 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.173 0.388 -9.252 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.812 -1.048 -12.317 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.220 -0.632 -13.300 1.00 0.00 H new ATOM 234 N PHE A 16 -0.005 2.500 -8.007 1.00 0.00 N ATOM 235 CA PHE A 16 1.281 3.268 -8.001 1.00 0.00 C ATOM 236 C PHE A 16 2.433 2.352 -7.570 1.00 0.00 C ATOM 237 O PHE A 16 3.584 2.613 -7.858 1.00 0.00 O ATOM 238 CB PHE A 16 1.149 4.461 -7.032 1.00 0.00 C ATOM 239 CG PHE A 16 1.159 4.002 -5.563 1.00 0.00 C ATOM 240 CD1 PHE A 16 -0.010 3.613 -4.936 1.00 0.00 C ATOM 241 CD2 PHE A 16 2.345 3.976 -4.849 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.006 3.204 -3.617 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.362 3.567 -3.533 1.00 0.00 C ATOM 244 CZ PHE A 16 1.192 3.182 -2.915 1.00 0.00 C ATOM 0 H PHE A 16 -0.671 2.770 -7.284 1.00 0.00 H new ATOM 0 HA PHE A 16 1.495 3.641 -9.003 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.968 5.160 -7.201 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.224 4.998 -7.240 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.942 3.629 -5.481 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.265 4.279 -5.327 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.912 2.901 -3.135 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.293 3.548 -2.986 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.204 2.864 -1.883 1.00 0.00 H new ATOM 254 N LEU A 17 2.068 1.295 -6.889 1.00 0.00 N ATOM 255 CA LEU A 17 3.054 0.298 -6.392 1.00 0.00 C ATOM 256 C LEU A 17 3.665 -0.346 -7.627 1.00 0.00 C ATOM 257 O LEU A 17 4.859 -0.524 -7.742 1.00 0.00 O ATOM 258 CB LEU A 17 2.325 -0.759 -5.535 1.00 0.00 C ATOM 259 CG LEU A 17 1.461 -0.064 -4.433 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.039 -0.127 -4.814 1.00 0.00 C ATOM 261 CD2 LEU A 17 1.666 -0.780 -3.081 1.00 0.00 C ATOM 0 H LEU A 17 1.099 1.080 -6.653 1.00 0.00 H new ATOM 0 HA LEU A 17 3.824 0.758 -5.772 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.689 -1.376 -6.170 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.052 -1.424 -5.070 1.00 0.00 H new ATOM 0 HG LEU A 17 1.772 0.978 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.632 0.360 -4.040 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.195 0.383 -5.765 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.348 -1.168 -4.906 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.062 -0.292 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.363 -1.823 -3.172 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.718 -0.731 -2.799 1.00 0.00 H new ATOM 273 N VAL A 18 2.782 -0.669 -8.532 1.00 0.00 N ATOM 274 CA VAL A 18 3.198 -1.309 -9.807 1.00 0.00 C ATOM 275 C VAL A 18 3.973 -0.281 -10.632 1.00 0.00 C ATOM 276 O VAL A 18 5.026 -0.580 -11.163 1.00 0.00 O ATOM 277 CB VAL A 18 1.904 -1.804 -10.496 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.101 -2.044 -12.006 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.532 -3.128 -9.814 1.00 0.00 C ATOM 0 H VAL A 18 1.778 -0.514 -8.439 1.00 0.00 H new ATOM 0 HA VAL A 18 3.862 -2.162 -9.669 1.00 0.00 H new ATOM 0 HB VAL A 18 1.124 -1.049 -10.399 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.165 -2.390 -12.445 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.404 -1.113 -12.486 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.873 -2.798 -12.157 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.621 -3.525 -10.263 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.343 -3.845 -9.944 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.367 -2.956 -8.750 1.00 0.00 H new ATOM 289 N PHE A 19 3.414 0.899 -10.705 1.00 0.00 N ATOM 290 CA PHE A 19 4.058 2.013 -11.471 1.00 0.00 C ATOM 291 C PHE A 19 5.500 2.210 -10.978 1.00 0.00 C ATOM 292 O PHE A 19 6.371 2.599 -11.731 1.00 0.00 O ATOM 293 CB PHE A 19 3.250 3.303 -11.258 1.00 0.00 C ATOM 294 CG PHE A 19 3.776 4.383 -12.218 1.00 0.00 C ATOM 295 CD1 PHE A 19 3.308 4.450 -13.518 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.725 5.298 -11.796 1.00 0.00 C ATOM 297 CE1 PHE A 19 3.781 5.415 -14.383 1.00 0.00 C ATOM 298 CE2 PHE A 19 5.198 6.263 -12.660 1.00 0.00 C ATOM 299 CZ PHE A 19 4.727 6.322 -13.954 1.00 0.00 C ATOM 0 H PHE A 19 2.528 1.143 -10.262 1.00 0.00 H new ATOM 0 HA PHE A 19 4.077 1.768 -12.533 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.191 3.119 -11.441 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.342 3.639 -10.225 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.567 3.742 -13.858 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.098 5.256 -10.783 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.410 5.460 -15.396 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.938 6.973 -12.322 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.098 7.077 -14.631 1.00 0.00 H new ATOM 309 N PHE A 20 5.684 1.924 -9.715 1.00 0.00 N ATOM 310 CA PHE A 20 7.019 2.058 -9.075 1.00 0.00 C ATOM 311 C PHE A 20 7.847 0.859 -9.498 1.00 0.00 C ATOM 312 O PHE A 20 8.955 1.001 -9.957 1.00 0.00 O ATOM 313 CB PHE A 20 6.849 2.091 -7.538 1.00 0.00 C ATOM 314 CG PHE A 20 6.874 3.545 -7.033 1.00 0.00 C ATOM 315 CD1 PHE A 20 6.066 4.511 -7.610 1.00 0.00 C ATOM 316 CD2 PHE A 20 7.707 3.907 -5.988 1.00 0.00 C ATOM 317 CE1 PHE A 20 6.091 5.812 -7.152 1.00 0.00 C ATOM 318 CE2 PHE A 20 7.733 5.208 -5.531 1.00 0.00 C ATOM 319 CZ PHE A 20 6.925 6.161 -6.112 1.00 0.00 C ATOM 0 H PHE A 20 4.947 1.597 -9.091 1.00 0.00 H new ATOM 0 HA PHE A 20 7.515 2.979 -9.380 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.908 1.617 -7.258 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.647 1.520 -7.064 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.411 4.243 -8.426 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.342 3.165 -5.527 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.457 6.557 -7.609 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.388 5.480 -4.716 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.945 7.179 -5.753 1.00 0.00 H new ATOM 329 N ALA A 21 7.290 -0.307 -9.349 1.00 0.00 N ATOM 330 CA ALA A 21 8.016 -1.555 -9.730 1.00 0.00 C ATOM 331 C ALA A 21 8.503 -1.578 -11.197 1.00 0.00 C ATOM 332 O ALA A 21 9.229 -2.474 -11.582 1.00 0.00 O ATOM 333 CB ALA A 21 7.071 -2.726 -9.466 1.00 0.00 C ATOM 0 H ALA A 21 6.352 -0.454 -8.976 1.00 0.00 H new ATOM 0 HA ALA A 21 8.924 -1.618 -9.131 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.566 -3.660 -9.733 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.803 -2.746 -8.410 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.169 -2.609 -10.067 1.00 0.00 H new ATOM 339 N GLU A 22 8.095 -0.595 -11.964 1.00 0.00 N ATOM 340 CA GLU A 22 8.489 -0.499 -13.401 1.00 0.00 C ATOM 341 C GLU A 22 9.735 0.376 -13.634 1.00 0.00 C ATOM 342 O GLU A 22 10.196 0.488 -14.754 1.00 0.00 O ATOM 343 CB GLU A 22 7.290 0.069 -14.183 1.00 0.00 C ATOM 344 CG GLU A 22 6.222 -1.032 -14.351 1.00 0.00 C ATOM 345 CD GLU A 22 4.881 -0.386 -14.734 1.00 0.00 C ATOM 346 OE1 GLU A 22 4.770 0.001 -15.887 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.039 -0.317 -13.855 1.00 0.00 O ATOM 0 H GLU A 22 7.491 0.162 -11.643 1.00 0.00 H new ATOM 0 HA GLU A 22 8.756 -1.497 -13.748 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.868 0.923 -13.654 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.615 0.428 -15.159 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.531 -1.739 -15.121 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.116 -1.596 -13.424 1.00 0.00 H new ATOM 354 N ASP A 23 10.244 0.967 -12.582 1.00 0.00 N ATOM 355 CA ASP A 23 11.447 1.842 -12.675 1.00 0.00 C ATOM 356 C ASP A 23 12.349 1.642 -11.448 1.00 0.00 C ATOM 357 O ASP A 23 13.560 1.702 -11.534 1.00 0.00 O ATOM 358 CB ASP A 23 10.949 3.294 -12.785 1.00 0.00 C ATOM 359 CG ASP A 23 10.229 3.723 -11.493 1.00 0.00 C ATOM 360 OD1 ASP A 23 9.054 3.412 -11.400 1.00 0.00 O ATOM 361 OD2 ASP A 23 10.896 4.335 -10.674 1.00 0.00 O ATOM 0 H ASP A 23 9.864 0.875 -11.640 1.00 0.00 H new ATOM 0 HA ASP A 23 12.048 1.592 -13.549 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.791 3.959 -12.975 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.271 3.388 -13.633 1.00 0.00 H new ATOM 366 N VAL A 24 11.698 1.406 -10.341 1.00 0.00 N ATOM 367 CA VAL A 24 12.368 1.174 -9.027 1.00 0.00 C ATOM 368 C VAL A 24 12.904 -0.262 -9.059 1.00 0.00 C ATOM 369 O VAL A 24 13.980 -0.552 -8.573 1.00 0.00 O ATOM 370 CB VAL A 24 11.343 1.318 -7.885 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.033 1.211 -6.508 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.582 2.656 -7.963 1.00 0.00 C ATOM 0 H VAL A 24 10.680 1.363 -10.293 1.00 0.00 H new ATOM 0 HA VAL A 24 13.168 1.895 -8.859 1.00 0.00 H new ATOM 0 HB VAL A 24 10.629 0.503 -8.001 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.288 1.316 -5.719 1.00 0.00 H new ATOM 0 HG12 VAL A 24 12.521 0.240 -6.420 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.777 2.001 -6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.869 2.718 -7.140 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.290 3.482 -7.893 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.048 2.716 -8.911 1.00 0.00 H new ATOM 382 N GLY A 25 12.095 -1.108 -9.648 1.00 0.00 N ATOM 383 CA GLY A 25 12.429 -2.556 -9.785 1.00 0.00 C ATOM 384 C GLY A 25 11.719 -3.348 -8.686 1.00 0.00 C ATOM 385 O GLY A 25 11.264 -4.452 -8.918 1.00 0.00 O ATOM 0 H GLY A 25 11.194 -0.846 -10.049 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.123 -2.920 -10.766 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.507 -2.700 -9.714 1.00 0.00 H new ATOM 389 N SER A 26 11.650 -2.748 -7.520 1.00 0.00 N ATOM 390 CA SER A 26 10.991 -3.378 -6.329 1.00 0.00 C ATOM 391 C SER A 26 11.598 -4.752 -5.977 1.00 0.00 C ATOM 392 O SER A 26 11.024 -5.505 -5.212 1.00 0.00 O ATOM 393 CB SER A 26 9.470 -3.521 -6.618 1.00 0.00 C ATOM 394 OG SER A 26 8.994 -2.183 -6.598 1.00 0.00 O ATOM 0 H SER A 26 12.035 -1.821 -7.340 1.00 0.00 H new ATOM 0 HA SER A 26 11.158 -2.733 -5.467 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.289 -3.996 -7.582 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.975 -4.133 -5.864 1.00 0.00 H new ATOM 0 HG SER A 26 8.014 -2.184 -6.615 1.00 0.00 H new ATOM 400 N ASN A 27 12.745 -5.037 -6.547 1.00 0.00 N ATOM 401 CA ASN A 27 13.440 -6.340 -6.288 1.00 0.00 C ATOM 402 C ASN A 27 13.919 -6.407 -4.830 1.00 0.00 C ATOM 403 O ASN A 27 14.113 -7.478 -4.287 1.00 0.00 O ATOM 404 CB ASN A 27 14.647 -6.462 -7.236 1.00 0.00 C ATOM 405 CG ASN A 27 14.153 -6.581 -8.683 1.00 0.00 C ATOM 406 OD1 ASN A 27 14.047 -7.660 -9.234 1.00 0.00 O ATOM 407 ND2 ASN A 27 13.841 -5.494 -9.333 1.00 0.00 N ATOM 0 H ASN A 27 13.236 -4.414 -7.189 1.00 0.00 H new ATOM 0 HA ASN A 27 12.745 -7.161 -6.465 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.294 -5.591 -7.132 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.244 -7.335 -6.971 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.511 -5.553 -10.296 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.927 -4.585 -8.878 1.00 0.00 H new ATOM 414 N LYS A 28 14.091 -5.244 -4.255 1.00 0.00 N ATOM 415 CA LYS A 28 14.553 -5.113 -2.837 1.00 0.00 C ATOM 416 C LYS A 28 13.835 -3.937 -2.140 1.00 0.00 C ATOM 417 O LYS A 28 13.311 -3.097 -2.857 1.00 0.00 O ATOM 418 CB LYS A 28 16.087 -4.890 -2.836 1.00 0.00 C ATOM 419 CG LYS A 28 16.453 -3.553 -3.535 1.00 0.00 C ATOM 420 CD LYS A 28 17.925 -3.596 -4.009 1.00 0.00 C ATOM 421 CE LYS A 28 18.449 -2.160 -4.222 1.00 0.00 C ATOM 422 NZ LYS A 28 17.614 -1.447 -5.231 1.00 0.00 N ATOM 423 OXT LYS A 28 13.850 -3.944 -0.920 1.00 0.00 O ATOM 0 H LYS A 28 13.926 -4.353 -4.723 1.00 0.00 H new ATOM 0 HA LYS A 28 14.313 -6.023 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 28 16.457 -4.882 -1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.579 -5.718 -3.346 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.792 -3.384 -4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.307 -2.720 -2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 28 18.539 -4.111 -3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.001 -4.162 -4.937 1.00 0.00 H new ATOM 0 HE2 LYS A 28 18.433 -1.616 -3.277 1.00 0.00 H new ATOM 0 HE3 LYS A 28 19.486 -2.190 -4.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.097 -0.575 -5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.469 -2.061 -6.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.693 -1.207 -4.812 1.00 0.00 H new TER 437 LYS A 28