USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 189 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 23 LYS NZ :NH3+ -109:sc= 0.264 (180deg=-0.566) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.352 USER MOD Set 2.1: A 15 SER OG : rot 180:sc= 0.233 USER MOD Set 2.2: A 19 LYS NZ :NH3+ 137:sc= 0.253 (180deg=-0.0167) USER MOD Set 3.1: A 5 CYS SG : rot 153:sc= -1.13 USER MOD Set 3.2: A 8 CYS SG : rot -40:sc= -0.728 USER MOD Set 3.3: A 21 HIS : no HE2:sc= 0.107 K(o=-3.6,f=-5.2) USER MOD Set 3.4: A 26 HIS : no HD1:sc= -1.83 K(o=-3.6,f=-4.7!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -2.54! C(o=-2.5!,f=-8.6!) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.0253 F(o=-0.64,f=-0.025) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 126:sc= 1.23 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.125 F(o=-1.3,f=-0.13) USER MOD Single : A 20 THR OG1 : rot 100:sc= 0.808 USER MOD Single : A 25 LYS NZ :NH3+ -114:sc= -0.178 (180deg=-3.13!) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.470 6.077 -0.005 1.00 0.00 N ATOM 40 CA TYR A 3 -6.712 5.059 -0.784 1.00 0.00 C ATOM 41 C TYR A 3 -6.879 3.730 -0.031 1.00 0.00 C ATOM 42 O TYR A 3 -7.206 3.721 1.141 1.00 0.00 O ATOM 43 CB TYR A 3 -5.232 5.422 -0.832 1.00 0.00 C ATOM 44 CG TYR A 3 -4.974 6.806 -1.444 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.314 7.081 -2.755 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.378 7.793 -0.684 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.060 8.326 -3.294 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.123 9.035 -1.223 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.461 9.309 -2.532 1.00 0.00 C ATOM 50 OH TYR A 3 -4.201 10.554 -3.067 1.00 0.00 O ATOM 0 HA TYR A 3 -7.080 5.000 -1.808 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.824 5.396 0.178 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.697 4.669 -1.411 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.781 6.318 -3.361 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.109 7.589 0.342 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.332 8.533 -4.319 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.656 9.798 -0.618 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.778 11.120 -2.388 1.00 0.00 H new ATOM 60 N GLN A 4 -6.649 2.652 -0.736 1.00 0.00 N ATOM 61 CA GLN A 4 -6.770 1.288 -0.136 1.00 0.00 C ATOM 62 C GLN A 4 -5.484 0.525 -0.483 1.00 0.00 C ATOM 63 O GLN A 4 -4.752 0.899 -1.380 1.00 0.00 O ATOM 64 CB GLN A 4 -8.003 0.568 -0.750 1.00 0.00 C ATOM 65 CG GLN A 4 -8.845 -0.274 0.264 1.00 0.00 C ATOM 66 CD GLN A 4 -8.026 -1.303 1.062 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.465 -1.007 2.098 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.924 -2.525 0.615 1.00 0.00 N ATOM 0 H GLN A 4 -6.378 2.659 -1.719 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.903 1.339 0.945 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.652 1.315 -1.207 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.661 -0.089 -1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.336 0.404 0.963 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.632 -0.796 -0.280 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.389 -2.791 -0.253 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.380 -3.214 1.134 1.00 0.00 H new ATOM 77 N CYS A 5 -5.256 -0.533 0.244 1.00 0.00 N ATOM 78 CA CYS A 5 -4.053 -1.392 0.024 1.00 0.00 C ATOM 79 C CYS A 5 -4.560 -2.566 -0.831 1.00 0.00 C ATOM 80 O CYS A 5 -5.711 -2.944 -0.712 1.00 0.00 O ATOM 81 CB CYS A 5 -3.545 -1.858 1.389 1.00 0.00 C ATOM 82 SG CYS A 5 -2.189 -3.054 1.405 1.00 0.00 S ATOM 0 H CYS A 5 -5.866 -0.847 0.999 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.227 -0.884 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.226 -0.979 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.385 -2.293 1.931 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.507 -2.922 2.504 1.00 0.00 H new ATOM 87 N GLN A 6 -3.712 -3.121 -1.661 1.00 0.00 N ATOM 88 CA GLN A 6 -4.155 -4.267 -2.528 1.00 0.00 C ATOM 89 C GLN A 6 -3.479 -5.556 -2.051 1.00 0.00 C ATOM 90 O GLN A 6 -3.057 -6.396 -2.823 1.00 0.00 O ATOM 91 CB GLN A 6 -3.765 -3.955 -4.001 1.00 0.00 C ATOM 92 CG GLN A 6 -4.078 -2.478 -4.382 1.00 0.00 C ATOM 93 CD GLN A 6 -5.542 -2.117 -4.104 1.00 0.00 C ATOM 94 OE1 GLN A 6 -5.800 -1.164 -3.252 1.00 0.00 O flip ATOM 95 NE2 GLN A 6 -6.458 -2.691 -4.655 1.00 0.00 N flip ATOM 0 H GLN A 6 -2.740 -2.836 -1.779 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.235 -4.400 -2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.702 -4.150 -4.145 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.305 -4.625 -4.670 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.426 -1.811 -3.818 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.859 -2.321 -5.438 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.264 -3.437 -5.323 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.422 -2.427 -4.451 1.00 0.00 H new ATOM 104 N TYR A 7 -3.412 -5.648 -0.749 1.00 0.00 N ATOM 105 CA TYR A 7 -2.797 -6.819 -0.061 1.00 0.00 C ATOM 106 C TYR A 7 -3.700 -7.177 1.119 1.00 0.00 C ATOM 107 O TYR A 7 -4.173 -8.291 1.240 1.00 0.00 O ATOM 108 CB TYR A 7 -1.397 -6.418 0.415 1.00 0.00 C ATOM 109 CG TYR A 7 -0.545 -5.998 -0.794 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.030 -6.947 -1.618 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.352 -4.661 -1.085 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.782 -6.561 -2.707 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.400 -4.276 -2.171 1.00 0.00 C ATOM 114 CZ TYR A 7 0.973 -5.225 -2.992 1.00 0.00 C ATOM 115 OH TYR A 7 1.727 -4.846 -4.084 1.00 0.00 O ATOM 0 H TYR A 7 -3.771 -4.935 -0.114 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.702 -7.682 -0.720 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.465 -5.597 1.128 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.925 -7.252 0.934 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.111 -7.997 -1.408 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.797 -3.908 -0.452 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.226 -7.312 -3.343 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.542 -3.226 -2.382 1.00 0.00 H new ATOM 0 HH TYR A 7 1.758 -3.868 -4.137 1.00 0.00 H new ATOM 125 N CYS A 8 -3.899 -6.184 1.951 1.00 0.00 N ATOM 126 CA CYS A 8 -4.750 -6.320 3.174 1.00 0.00 C ATOM 127 C CYS A 8 -5.854 -5.247 3.189 1.00 0.00 C ATOM 128 O CYS A 8 -6.191 -4.665 2.175 1.00 0.00 O ATOM 129 CB CYS A 8 -3.843 -6.177 4.417 1.00 0.00 C ATOM 130 SG CYS A 8 -3.150 -4.540 4.770 1.00 0.00 S ATOM 0 H CYS A 8 -3.494 -5.256 1.828 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.236 -7.296 3.178 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.416 -6.494 5.289 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.014 -6.876 4.309 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.795 -3.970 3.657 1.00 0.00 H new ATOM 135 N GLU A 9 -6.384 -5.019 4.364 1.00 0.00 N ATOM 136 CA GLU A 9 -7.470 -4.008 4.551 1.00 0.00 C ATOM 137 C GLU A 9 -6.874 -2.745 5.190 1.00 0.00 C ATOM 138 O GLU A 9 -7.296 -2.291 6.236 1.00 0.00 O ATOM 139 CB GLU A 9 -8.574 -4.638 5.448 1.00 0.00 C ATOM 140 CG GLU A 9 -7.986 -5.183 6.792 1.00 0.00 C ATOM 141 CD GLU A 9 -9.070 -5.809 7.706 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.232 -5.840 7.326 1.00 0.00 O ATOM 143 OE2 GLU A 9 -8.657 -6.237 8.772 1.00 0.00 O ATOM 0 H GLU A 9 -6.104 -5.501 5.219 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.915 -3.724 3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.339 -3.892 5.662 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.062 -5.450 4.909 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.224 -5.931 6.574 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.492 -4.370 7.324 1.00 0.00 H new ATOM 150 N PHE A 10 -5.891 -2.219 4.502 1.00 0.00 N ATOM 151 CA PHE A 10 -5.191 -0.986 4.969 1.00 0.00 C ATOM 152 C PHE A 10 -5.601 0.141 4.030 1.00 0.00 C ATOM 153 O PHE A 10 -5.057 0.321 2.956 1.00 0.00 O ATOM 154 CB PHE A 10 -3.664 -1.188 4.918 1.00 0.00 C ATOM 155 CG PHE A 10 -2.962 0.108 5.385 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.713 0.331 6.726 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.591 1.078 4.467 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.107 1.503 7.139 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.988 2.249 4.879 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.747 2.459 6.214 1.00 0.00 C ATOM 0 H PHE A 10 -5.540 -2.599 3.623 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.461 -0.754 5.999 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.374 -2.023 5.556 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.352 -1.439 3.904 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.993 -0.414 7.455 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.776 0.915 3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.915 1.670 8.189 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.707 2.998 4.153 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.275 3.374 6.540 1.00 0.00 H new ATOM 170 N ARG A 11 -6.580 0.858 4.502 1.00 0.00 N ATOM 171 CA ARG A 11 -7.128 2.012 3.739 1.00 0.00 C ATOM 172 C ARG A 11 -6.846 3.283 4.539 1.00 0.00 C ATOM 173 O ARG A 11 -7.476 3.592 5.532 1.00 0.00 O ATOM 174 CB ARG A 11 -8.649 1.802 3.515 1.00 0.00 C ATOM 175 CG ARG A 11 -9.436 1.512 4.811 1.00 0.00 C ATOM 176 CD ARG A 11 -10.898 1.211 4.448 1.00 0.00 C ATOM 177 NE ARG A 11 -10.920 0.034 3.526 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.435 -1.096 3.925 1.00 0.00 C ATOM 179 NH1 ARG A 11 -10.745 -1.856 4.730 1.00 0.00 N ATOM 180 NH2 ARG A 11 -12.623 -1.423 3.505 1.00 0.00 N ATOM 0 H ARG A 11 -7.032 0.690 5.401 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.658 2.099 2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.063 2.692 3.041 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.794 0.974 2.820 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.996 0.665 5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.383 2.368 5.484 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.477 1.000 5.347 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.356 2.077 3.970 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.533 0.115 2.586 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.818 -1.563 5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.133 -2.743 5.052 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.131 -0.800 2.877 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.046 -2.302 3.804 1.00 0.00 H new ATOM 194 N SER A 12 -5.861 3.979 4.045 1.00 0.00 N ATOM 195 CA SER A 12 -5.405 5.255 4.662 1.00 0.00 C ATOM 196 C SER A 12 -5.667 6.388 3.666 1.00 0.00 C ATOM 197 O SER A 12 -5.777 6.142 2.482 1.00 0.00 O ATOM 198 CB SER A 12 -3.917 5.013 4.991 1.00 0.00 C ATOM 199 OG SER A 12 -3.992 4.046 6.026 1.00 0.00 O ATOM 0 H SER A 12 -5.337 3.707 3.213 1.00 0.00 H new ATOM 0 HA SER A 12 -5.926 5.548 5.573 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.364 4.643 4.128 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.420 5.925 5.321 1.00 0.00 H new ATOM 0 HG SER A 12 -3.443 3.270 5.789 1.00 0.00 H new ATOM 205 N ALA A 13 -5.759 7.598 4.161 1.00 0.00 N ATOM 206 CA ALA A 13 -6.021 8.768 3.258 1.00 0.00 C ATOM 207 C ALA A 13 -4.706 9.514 3.032 1.00 0.00 C ATOM 208 O ALA A 13 -4.648 10.727 2.981 1.00 0.00 O ATOM 209 CB ALA A 13 -7.067 9.670 3.939 1.00 0.00 C ATOM 0 H ALA A 13 -5.664 7.829 5.150 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.406 8.450 2.289 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.276 10.530 3.302 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.985 9.105 4.099 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.681 10.014 4.898 1.00 0.00 H new ATOM 215 N ASP A 14 -3.683 8.711 2.901 1.00 0.00 N ATOM 216 CA ASP A 14 -2.310 9.226 2.669 1.00 0.00 C ATOM 217 C ASP A 14 -1.689 8.307 1.613 1.00 0.00 C ATOM 218 O ASP A 14 -2.087 7.167 1.472 1.00 0.00 O ATOM 219 CB ASP A 14 -1.539 9.158 4.007 1.00 0.00 C ATOM 220 CG ASP A 14 -0.282 10.040 3.953 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.608 9.684 3.208 1.00 0.00 O ATOM 222 OD2 ASP A 14 -0.278 11.029 4.668 1.00 0.00 O ATOM 0 H ASP A 14 -3.749 7.694 2.947 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.289 10.259 2.322 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.185 9.485 4.822 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.257 8.127 4.218 1.00 0.00 H new ATOM 227 N SER A 15 -0.725 8.829 0.908 1.00 0.00 N ATOM 228 CA SER A 15 -0.036 8.044 -0.152 1.00 0.00 C ATOM 229 C SER A 15 1.342 7.739 0.431 1.00 0.00 C ATOM 230 O SER A 15 1.778 6.608 0.398 1.00 0.00 O ATOM 231 CB SER A 15 0.034 8.911 -1.420 1.00 0.00 C ATOM 232 OG SER A 15 0.654 8.079 -2.391 1.00 0.00 O ATOM 0 H SER A 15 -0.380 9.782 1.024 1.00 0.00 H new ATOM 0 HA SER A 15 -0.539 7.119 -0.432 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.960 9.223 -1.742 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.613 9.818 -1.248 1.00 0.00 H new ATOM 0 HG SER A 15 0.733 8.567 -3.237 1.00 0.00 H new ATOM 238 N SER A 16 1.986 8.752 0.951 1.00 0.00 N ATOM 239 CA SER A 16 3.343 8.583 1.562 1.00 0.00 C ATOM 240 C SER A 16 3.350 7.438 2.600 1.00 0.00 C ATOM 241 O SER A 16 4.331 6.731 2.716 1.00 0.00 O ATOM 242 CB SER A 16 3.764 9.899 2.252 1.00 0.00 C ATOM 243 OG SER A 16 3.695 10.888 1.233 1.00 0.00 O ATOM 0 H SER A 16 1.625 9.705 0.979 1.00 0.00 H new ATOM 0 HA SER A 16 4.046 8.332 0.768 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.099 10.140 3.081 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.771 9.825 2.662 1.00 0.00 H new ATOM 0 HG SER A 16 3.950 11.758 1.604 1.00 0.00 H new ATOM 249 N ASN A 17 2.259 7.283 3.313 1.00 0.00 N ATOM 250 CA ASN A 17 2.153 6.210 4.358 1.00 0.00 C ATOM 251 C ASN A 17 1.396 4.952 3.884 1.00 0.00 C ATOM 252 O ASN A 17 1.079 4.088 4.680 1.00 0.00 O ATOM 253 CB ASN A 17 1.447 6.817 5.592 1.00 0.00 C ATOM 254 CG ASN A 17 2.177 8.090 6.047 1.00 0.00 C ATOM 255 OD1 ASN A 17 1.492 9.188 6.212 1.00 0.00 O flip ATOM 256 ND2 ASN A 17 3.373 8.096 6.257 1.00 0.00 N flip ATOM 0 H ASN A 17 1.425 7.862 3.215 1.00 0.00 H new ATOM 0 HA ASN A 17 3.163 5.874 4.594 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.410 7.050 5.349 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.428 6.090 6.404 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.917 7.243 6.131 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.833 8.954 6.560 1.00 0.00 H new ATOM 263 N LEU A 18 1.133 4.888 2.604 1.00 0.00 N ATOM 264 CA LEU A 18 0.414 3.725 2.003 1.00 0.00 C ATOM 265 C LEU A 18 1.467 2.961 1.203 1.00 0.00 C ATOM 266 O LEU A 18 1.541 1.751 1.259 1.00 0.00 O ATOM 267 CB LEU A 18 -0.721 4.244 1.092 1.00 0.00 C ATOM 268 CG LEU A 18 -1.396 3.083 0.292 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.881 1.950 1.221 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.642 3.653 -0.398 1.00 0.00 C ATOM 0 H LEU A 18 1.393 5.612 1.934 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.045 3.079 2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.471 4.752 1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.321 4.981 0.396 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.663 2.682 -0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.344 1.164 0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.032 1.539 1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.610 2.346 1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.136 2.865 -0.966 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.328 4.043 0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.348 4.457 -1.073 1.00 0.00 H new ATOM 282 N LYS A 19 2.266 3.694 0.473 1.00 0.00 N ATOM 283 CA LYS A 19 3.327 3.043 -0.339 1.00 0.00 C ATOM 284 C LYS A 19 4.332 2.490 0.668 1.00 0.00 C ATOM 285 O LYS A 19 4.719 1.347 0.550 1.00 0.00 O ATOM 286 CB LYS A 19 3.969 4.104 -1.269 1.00 0.00 C ATOM 287 CG LYS A 19 2.868 4.799 -2.125 1.00 0.00 C ATOM 288 CD LYS A 19 2.123 3.800 -3.047 1.00 0.00 C ATOM 289 CE LYS A 19 0.777 4.430 -3.442 1.00 0.00 C ATOM 290 NZ LYS A 19 0.981 5.608 -4.330 1.00 0.00 N ATOM 0 H LYS A 19 2.228 4.711 0.406 1.00 0.00 H new ATOM 0 HA LYS A 19 2.950 2.243 -0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.501 4.846 -0.674 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.704 3.631 -1.921 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.150 5.285 -1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.323 5.581 -2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.718 3.584 -3.935 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.964 2.853 -2.532 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.160 3.689 -3.950 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.237 4.735 -2.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.290 5.581 -5.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.852 6.482 -3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.944 5.584 -4.723 1.00 0.00 H new ATOM 304 N THR A 20 4.733 3.287 1.634 1.00 0.00 N ATOM 305 CA THR A 20 5.709 2.773 2.646 1.00 0.00 C ATOM 306 C THR A 20 5.061 1.549 3.290 1.00 0.00 C ATOM 307 O THR A 20 5.727 0.547 3.458 1.00 0.00 O ATOM 308 CB THR A 20 5.975 3.842 3.717 1.00 0.00 C ATOM 309 OG1 THR A 20 6.548 4.921 2.998 1.00 0.00 O ATOM 310 CG2 THR A 20 7.084 3.395 4.690 1.00 0.00 C ATOM 0 H THR A 20 4.432 4.253 1.763 1.00 0.00 H new ATOM 0 HA THR A 20 6.661 2.522 2.179 1.00 0.00 H new ATOM 0 HB THR A 20 5.060 4.058 4.269 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.863 5.601 2.828 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.249 4.173 5.436 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.782 2.473 5.187 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.007 3.222 4.136 1.00 0.00 H new ATOM 318 N HIS A 21 3.797 1.668 3.631 1.00 0.00 N ATOM 319 CA HIS A 21 3.083 0.515 4.259 1.00 0.00 C ATOM 320 C HIS A 21 3.346 -0.743 3.399 1.00 0.00 C ATOM 321 O HIS A 21 3.949 -1.686 3.868 1.00 0.00 O ATOM 322 CB HIS A 21 1.557 0.833 4.328 1.00 0.00 C ATOM 323 CG HIS A 21 0.778 -0.458 4.596 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.669 -1.061 5.734 1.00 0.00 N ATOM 325 CD2 HIS A 21 0.065 -1.249 3.715 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.043 -2.135 5.592 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.434 -2.285 4.353 1.00 0.00 N ATOM 0 H HIS A 21 3.235 2.509 3.501 1.00 0.00 H new ATOM 0 HA HIS A 21 3.442 0.339 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.361 1.559 5.117 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.226 1.283 3.392 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.081 -0.741 6.611 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.063 -1.047 2.662 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.282 -2.818 6.394 1.00 0.00 H new ATOM 335 N ILE A 22 2.890 -0.719 2.170 1.00 0.00 N ATOM 336 CA ILE A 22 3.083 -1.870 1.237 1.00 0.00 C ATOM 337 C ILE A 22 4.511 -2.453 1.277 1.00 0.00 C ATOM 338 O ILE A 22 4.690 -3.649 1.347 1.00 0.00 O ATOM 339 CB ILE A 22 2.700 -1.369 -0.192 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.169 -1.050 -0.206 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.032 -2.452 -1.243 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.795 -0.242 -1.465 1.00 0.00 C ATOM 0 H ILE A 22 2.381 0.068 1.767 1.00 0.00 H new ATOM 0 HA ILE A 22 2.443 -2.698 1.544 1.00 0.00 H new ATOM 0 HB ILE A 22 3.269 -0.473 -0.439 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.598 -1.978 -0.180 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.901 -0.486 0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.761 -2.091 -2.235 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.100 -2.670 -1.216 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.470 -3.359 -1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.274 -0.030 -1.457 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.351 0.695 -1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.043 -0.820 -2.355 1.00 0.00 H new ATOM 354 N LYS A 23 5.487 -1.585 1.235 1.00 0.00 N ATOM 355 CA LYS A 23 6.915 -2.022 1.266 1.00 0.00 C ATOM 356 C LYS A 23 7.346 -2.688 2.591 1.00 0.00 C ATOM 357 O LYS A 23 7.918 -3.758 2.597 1.00 0.00 O ATOM 358 CB LYS A 23 7.768 -0.779 0.996 1.00 0.00 C ATOM 359 CG LYS A 23 9.269 -1.150 0.892 1.00 0.00 C ATOM 360 CD LYS A 23 10.141 0.129 0.836 1.00 0.00 C ATOM 361 CE LYS A 23 10.111 0.869 2.200 1.00 0.00 C ATOM 362 NZ LYS A 23 10.631 -0.014 3.285 1.00 0.00 N ATOM 0 H LYS A 23 5.353 -0.575 1.180 1.00 0.00 H new ATOM 0 HA LYS A 23 7.053 -2.793 0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.442 -0.303 0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.623 -0.053 1.796 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.560 -1.758 1.749 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.440 -1.753 0.000 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.168 -0.135 0.581 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.777 0.790 0.049 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.713 1.776 2.142 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.091 1.177 2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.846 -0.303 3.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.070 -0.858 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.339 0.503 3.844 1.00 0.00 H new ATOM 376 N THR A 24 7.053 -2.039 3.682 1.00 0.00 N ATOM 377 CA THR A 24 7.428 -2.568 5.031 1.00 0.00 C ATOM 378 C THR A 24 6.493 -3.664 5.578 1.00 0.00 C ATOM 379 O THR A 24 6.833 -4.312 6.548 1.00 0.00 O ATOM 380 CB THR A 24 7.474 -1.349 5.984 1.00 0.00 C ATOM 381 OG1 THR A 24 8.372 -0.451 5.341 1.00 0.00 O ATOM 382 CG2 THR A 24 8.153 -1.671 7.338 1.00 0.00 C ATOM 0 H THR A 24 6.560 -1.146 3.700 1.00 0.00 H new ATOM 0 HA THR A 24 8.393 -3.069 4.950 1.00 0.00 H new ATOM 0 HB THR A 24 6.461 -0.994 6.172 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.463 0.363 5.880 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.156 -0.779 7.965 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.603 -2.466 7.841 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.179 -1.995 7.163 1.00 0.00 H new ATOM 390 N LYS A 25 5.350 -3.848 4.965 1.00 0.00 N ATOM 391 CA LYS A 25 4.382 -4.892 5.441 1.00 0.00 C ATOM 392 C LYS A 25 4.135 -6.074 4.488 1.00 0.00 C ATOM 393 O LYS A 25 3.846 -7.157 4.959 1.00 0.00 O ATOM 394 CB LYS A 25 3.024 -4.199 5.755 1.00 0.00 C ATOM 395 CG LYS A 25 3.133 -3.357 7.068 1.00 0.00 C ATOM 396 CD LYS A 25 3.833 -1.992 6.836 1.00 0.00 C ATOM 397 CE LYS A 25 4.203 -1.325 8.170 1.00 0.00 C ATOM 398 NZ LYS A 25 5.230 -2.136 8.887 1.00 0.00 N ATOM 0 H LYS A 25 5.041 -3.318 4.150 1.00 0.00 H new ATOM 0 HA LYS A 25 4.847 -5.338 6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.737 -3.554 4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.241 -4.950 5.861 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.135 -3.187 7.472 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.687 -3.924 7.816 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.732 -2.138 6.238 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.175 -1.335 6.268 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.585 -0.320 7.988 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.313 -1.221 8.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.820 -2.520 9.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.541 -2.919 8.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.045 -1.535 9.122 1.00 0.00 H new ATOM 412 N HIS A 26 4.248 -5.861 3.201 1.00 0.00 N ATOM 413 CA HIS A 26 4.011 -6.970 2.216 1.00 0.00 C ATOM 414 C HIS A 26 5.241 -7.363 1.388 1.00 0.00 C ATOM 415 O HIS A 26 5.601 -8.522 1.311 1.00 0.00 O ATOM 416 CB HIS A 26 2.872 -6.526 1.285 1.00 0.00 C ATOM 417 CG HIS A 26 1.626 -6.199 2.121 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.000 -7.041 2.877 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.914 -5.020 2.263 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.011 -6.461 3.442 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.099 -5.207 3.084 1.00 0.00 N ATOM 0 H HIS A 26 4.495 -4.963 2.785 1.00 0.00 H new ATOM 0 HA HIS A 26 3.758 -7.865 2.785 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.177 -5.651 0.710 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.645 -7.315 0.568 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.153 -4.087 1.774 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.693 -6.950 4.121 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.798 -4.524 3.376 1.00 0.00 H new