USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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 15 CYS SG : rot 151:sc= 0.205 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.772 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.49 X(o=-3.1,f=-3.4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.722 USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0142) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.094 K(o=-0.094,f=-1.5!) USER MOD Single : A 27 HIS : no HE2:sc= -0.472! C(o=-0.47!,f=-5.1!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.327 F(o=-0.89,f=-0.33) USER MOD Single : A 30 GLN : amide:sc=-0.00228 X(o=-0.0023,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.190 12.960 0.770 1.00 0.00 N ATOM 107 CA LYS A 11 -1.538 11.870 1.487 1.00 0.00 C ATOM 108 C LYS A 11 -0.708 11.013 0.536 1.00 0.00 C ATOM 109 O LYS A 11 -0.954 10.964 -0.669 1.00 0.00 O ATOM 110 CB LYS A 11 -2.582 11.002 2.194 1.00 0.00 C ATOM 111 CG LYS A 11 -3.171 11.649 3.435 1.00 0.00 C ATOM 112 CD LYS A 11 -3.706 10.609 4.406 1.00 0.00 C ATOM 113 CE LYS A 11 -4.773 11.194 5.318 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.114 11.199 4.670 1.00 0.00 N ATOM 0 HA LYS A 11 -0.871 12.305 2.231 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.387 10.776 1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.125 10.052 2.472 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.409 12.251 3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.975 12.326 3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.122 9.770 3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.887 10.217 5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.818 10.617 6.241 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.498 12.213 5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.814 11.605 5.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.078 11.771 3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.388 10.224 4.431 1.00 0.00 H new ATOM 128 N PRO A 12 0.298 10.319 1.089 1.00 0.00 N ATOM 129 CA PRO A 12 1.183 9.450 0.308 1.00 0.00 C ATOM 130 C PRO A 12 0.469 8.201 -0.198 1.00 0.00 C ATOM 131 O PRO A 12 -0.113 8.203 -1.283 1.00 0.00 O ATOM 132 CB PRO A 12 2.280 9.071 1.306 1.00 0.00 C ATOM 133 CG PRO A 12 1.636 9.203 2.644 1.00 0.00 C ATOM 134 CD PRO A 12 0.648 10.329 2.519 1.00 0.00 C ATOM 0 HA PRO A 12 1.556 9.947 -0.587 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.636 8.055 1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.143 9.730 1.215 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.138 8.277 2.930 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.377 9.418 3.414 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.227 10.167 3.148 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.084 11.282 2.819 1.00 0.00 H new ATOM 142 N TYR A 13 0.518 7.135 0.594 1.00 0.00 N ATOM 143 CA TYR A 13 -0.122 5.878 0.225 1.00 0.00 C ATOM 144 C TYR A 13 -1.256 5.541 1.188 1.00 0.00 C ATOM 145 O TYR A 13 -1.372 6.136 2.259 1.00 0.00 O ATOM 146 CB TYR A 13 0.904 4.744 0.211 1.00 0.00 C ATOM 147 CG TYR A 13 2.064 4.988 -0.728 1.00 0.00 C ATOM 148 CD1 TYR A 13 1.977 4.650 -2.073 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.246 5.556 -0.270 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.035 4.871 -2.935 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.308 5.782 -1.125 1.00 0.00 C ATOM 152 CZ TYR A 13 4.198 5.437 -2.456 1.00 0.00 C ATOM 153 OH TYR A 13 5.253 5.659 -3.310 1.00 0.00 O ATOM 0 H TYR A 13 0.994 7.117 1.496 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.541 5.993 -0.775 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.289 4.601 1.221 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.405 3.818 -0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.068 4.207 -2.451 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.337 5.826 0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.951 4.602 -3.978 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.219 6.226 -0.753 1.00 0.00 H new ATOM 0 HH TYR A 13 5.764 6.437 -3.004 1.00 0.00 H new ATOM 163 N GLU A 14 -2.090 4.582 0.797 1.00 0.00 N ATOM 164 CA GLU A 14 -3.216 4.166 1.625 1.00 0.00 C ATOM 165 C GLU A 14 -3.374 2.648 1.605 1.00 0.00 C ATOM 166 O GLU A 14 -3.467 2.036 0.541 1.00 0.00 O ATOM 167 CB GLU A 14 -4.506 4.830 1.143 1.00 0.00 C ATOM 168 CG GLU A 14 -4.822 4.557 -0.318 1.00 0.00 C ATOM 169 CD GLU A 14 -3.846 5.233 -1.262 1.00 0.00 C ATOM 170 OE1 GLU A 14 -3.724 6.474 -1.202 1.00 0.00 O ATOM 171 OE2 GLU A 14 -3.205 4.520 -2.062 1.00 0.00 O ATOM 0 H GLU A 14 -2.007 4.079 -0.087 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.016 4.480 2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.336 4.480 1.757 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.429 5.907 1.294 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.807 3.481 -0.494 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.832 4.902 -0.538 1.00 0.00 H new ATOM 178 N CYS A 15 -3.402 2.046 2.789 1.00 0.00 N ATOM 179 CA CYS A 15 -3.547 0.601 2.910 1.00 0.00 C ATOM 180 C CYS A 15 -4.998 0.180 2.695 1.00 0.00 C ATOM 181 O CYS A 15 -5.904 1.013 2.694 1.00 0.00 O ATOM 182 CB CYS A 15 -3.067 0.132 4.285 1.00 0.00 C ATOM 183 SG CYS A 15 -2.602 -1.629 4.350 1.00 0.00 S ATOM 0 H CYS A 15 -3.326 2.538 3.679 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.933 0.134 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.209 0.735 4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.855 0.316 5.015 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.690 -1.804 5.259 1.00 0.00 H new ATOM 188 N LYS A 16 -5.211 -1.119 2.512 1.00 0.00 N ATOM 189 CA LYS A 16 -6.551 -1.652 2.297 1.00 0.00 C ATOM 190 C LYS A 16 -7.005 -2.480 3.495 1.00 0.00 C ATOM 191 O LYS A 16 -8.201 -2.677 3.705 1.00 0.00 O ATOM 192 CB LYS A 16 -6.583 -2.509 1.029 1.00 0.00 C ATOM 193 CG LYS A 16 -7.955 -2.584 0.381 1.00 0.00 C ATOM 194 CD LYS A 16 -8.152 -1.472 -0.636 1.00 0.00 C ATOM 195 CE LYS A 16 -8.420 -0.137 0.043 1.00 0.00 C ATOM 196 NZ LYS A 16 -8.976 0.866 -0.906 1.00 0.00 N ATOM 0 H LYS A 16 -4.472 -1.822 2.508 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.235 -0.812 2.178 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.872 -2.104 0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.250 -3.518 1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.075 -3.551 -0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.726 -2.517 1.149 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.265 -1.390 -1.264 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.986 -1.721 -1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.118 -0.283 0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.494 0.244 0.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.034 1.793 -0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.357 0.937 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.927 0.570 -1.206 1.00 0.00 H new ATOM 210 N GLU A 17 -6.043 -2.960 4.276 1.00 0.00 N ATOM 211 CA GLU A 17 -6.346 -3.766 5.453 1.00 0.00 C ATOM 212 C GLU A 17 -6.580 -2.880 6.673 1.00 0.00 C ATOM 213 O GLU A 17 -7.670 -2.866 7.246 1.00 0.00 O ATOM 214 CB GLU A 17 -5.208 -4.749 5.733 1.00 0.00 C ATOM 215 CG GLU A 17 -4.623 -5.376 4.478 1.00 0.00 C ATOM 216 CD GLU A 17 -5.476 -6.508 3.940 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.708 -6.472 4.147 1.00 0.00 O ATOM 218 OE2 GLU A 17 -4.914 -7.429 3.312 1.00 0.00 O ATOM 0 H GLU A 17 -5.048 -2.805 4.115 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.259 -4.327 5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.416 -4.231 6.273 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.575 -5.540 6.387 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.516 -4.610 3.710 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.623 -5.751 4.696 1.00 0.00 H new ATOM 225 N CYS A 18 -5.547 -2.142 7.067 1.00 0.00 N ATOM 226 CA CYS A 18 -5.637 -1.253 8.219 1.00 0.00 C ATOM 227 C CYS A 18 -5.917 0.181 7.780 1.00 0.00 C ATOM 228 O CYS A 18 -6.279 1.031 8.594 1.00 0.00 O ATOM 229 CB CYS A 18 -4.342 -1.306 9.032 1.00 0.00 C ATOM 230 SG CYS A 18 -2.877 -0.696 8.138 1.00 0.00 S ATOM 0 H CYS A 18 -4.638 -2.142 6.605 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.464 -1.590 8.843 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.471 -0.717 9.940 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.162 -2.335 9.342 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.909 -1.123 6.911 1.00 0.00 H new ATOM 235 N ARG A 19 -5.747 0.442 6.488 1.00 0.00 N ATOM 236 CA ARG A 19 -5.981 1.773 5.940 1.00 0.00 C ATOM 237 C ARG A 19 -5.014 2.787 6.545 1.00 0.00 C ATOM 238 O ARG A 19 -5.338 3.967 6.679 1.00 0.00 O ATOM 239 CB ARG A 19 -7.423 2.210 6.202 1.00 0.00 C ATOM 240 CG ARG A 19 -8.461 1.240 5.660 1.00 0.00 C ATOM 241 CD ARG A 19 -8.799 1.539 4.208 1.00 0.00 C ATOM 242 NE ARG A 19 -9.826 2.570 4.087 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.126 3.178 2.944 1.00 0.00 C ATOM 244 NH1 ARG A 19 -9.481 2.859 1.831 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.073 4.107 2.914 1.00 0.00 N ATOM 0 H ARG A 19 -5.448 -0.250 5.801 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.811 1.730 4.864 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.570 2.324 7.276 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.584 3.190 5.753 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.086 0.220 5.745 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.366 1.299 6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.899 1.861 3.685 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.142 0.627 3.720 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.341 2.838 4.925 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.752 2.145 1.850 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.713 3.327 0.955 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.571 4.355 3.769 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.303 4.573 2.036 1.00 0.00 H new ATOM 259 N LYS A 20 -3.825 2.318 6.908 1.00 0.00 N ATOM 260 CA LYS A 20 -2.809 3.183 7.498 1.00 0.00 C ATOM 261 C LYS A 20 -1.858 3.712 6.429 1.00 0.00 C ATOM 262 O LYS A 20 -1.111 2.951 5.815 1.00 0.00 O ATOM 263 CB LYS A 20 -2.019 2.422 8.565 1.00 0.00 C ATOM 264 CG LYS A 20 -1.092 3.305 9.381 1.00 0.00 C ATOM 265 CD LYS A 20 0.130 2.539 9.860 1.00 0.00 C ATOM 266 CE LYS A 20 1.094 3.442 10.615 1.00 0.00 C ATOM 267 NZ LYS A 20 2.211 2.672 11.227 1.00 0.00 N ATOM 0 H LYS A 20 -3.541 1.344 6.804 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.314 4.030 7.963 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.718 1.925 9.237 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.431 1.641 8.082 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.776 4.157 8.779 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.631 3.705 10.240 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.184 1.719 10.506 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.640 2.094 9.005 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.499 4.191 9.934 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.554 3.979 11.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.846 3.323 11.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.826 1.975 11.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.743 2.179 10.481 1.00 0.00 H new ATOM 281 N THR A 21 -1.891 5.024 6.212 1.00 0.00 N ATOM 282 CA THR A 21 -1.032 5.655 5.218 1.00 0.00 C ATOM 283 C THR A 21 0.434 5.581 5.630 1.00 0.00 C ATOM 284 O THR A 21 0.751 5.272 6.779 1.00 0.00 O ATOM 285 CB THR A 21 -1.418 7.130 4.998 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.382 7.837 6.244 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.806 7.241 4.386 1.00 0.00 C ATOM 0 H THR A 21 -2.503 5.669 6.711 1.00 0.00 H new ATOM 0 HA THR A 21 -1.172 5.107 4.286 1.00 0.00 H new ATOM 0 HB THR A 21 -0.698 7.572 4.309 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.627 8.774 6.096 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.056 8.292 4.240 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.822 6.727 3.425 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.536 6.784 5.054 1.00 0.00 H new ATOM 295 N PHE A 22 1.324 5.867 4.687 1.00 0.00 N ATOM 296 CA PHE A 22 2.758 5.832 4.952 1.00 0.00 C ATOM 297 C PHE A 22 3.472 6.971 4.231 1.00 0.00 C ATOM 298 O PHE A 22 3.304 7.159 3.026 1.00 0.00 O ATOM 299 CB PHE A 22 3.346 4.488 4.517 1.00 0.00 C ATOM 300 CG PHE A 22 2.678 3.305 5.157 1.00 0.00 C ATOM 301 CD1 PHE A 22 3.075 2.862 6.409 1.00 0.00 C ATOM 302 CD2 PHE A 22 1.653 2.637 4.508 1.00 0.00 C ATOM 303 CE1 PHE A 22 2.462 1.773 6.999 1.00 0.00 C ATOM 304 CE2 PHE A 22 1.036 1.548 5.094 1.00 0.00 C ATOM 305 CZ PHE A 22 1.441 1.116 6.342 1.00 0.00 C ATOM 0 H PHE A 22 1.078 6.126 3.732 1.00 0.00 H new ATOM 0 HA PHE A 22 2.907 5.955 6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.265 4.399 3.434 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.409 4.470 4.759 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.872 3.373 6.929 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.332 2.971 3.532 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.782 1.436 7.974 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.238 1.035 4.577 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.960 0.266 6.803 1.00 0.00 H new ATOM 315 N ILE A 23 4.270 7.727 4.977 1.00 0.00 N ATOM 316 CA ILE A 23 5.011 8.847 4.410 1.00 0.00 C ATOM 317 C ILE A 23 5.890 8.393 3.250 1.00 0.00 C ATOM 318 O ILE A 23 5.927 9.033 2.199 1.00 0.00 O ATOM 319 CB ILE A 23 5.893 9.534 5.469 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.033 10.041 6.629 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.677 10.678 4.845 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.838 10.463 7.838 1.00 0.00 C ATOM 0 H ILE A 23 4.420 7.584 5.976 1.00 0.00 H new ATOM 0 HA ILE A 23 4.272 9.561 4.046 1.00 0.00 H new ATOM 0 HB ILE A 23 6.602 8.804 5.859 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.437 10.887 6.286 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.335 9.257 6.923 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.295 11.153 5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.314 10.291 4.050 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.984 11.411 4.431 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.164 10.811 8.621 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.414 9.614 8.206 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.517 11.269 7.560 1.00 0.00 H new ATOM 334 N GLN A 24 6.595 7.284 3.448 1.00 0.00 N ATOM 335 CA GLN A 24 7.474 6.744 2.417 1.00 0.00 C ATOM 336 C GLN A 24 6.917 5.439 1.856 1.00 0.00 C ATOM 337 O GLN A 24 6.084 4.787 2.487 1.00 0.00 O ATOM 338 CB GLN A 24 8.876 6.513 2.982 1.00 0.00 C ATOM 339 CG GLN A 24 9.523 7.771 3.537 1.00 0.00 C ATOM 340 CD GLN A 24 10.557 7.473 4.605 1.00 0.00 C ATOM 341 OE1 GLN A 24 10.869 6.313 4.877 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.096 8.521 5.217 1.00 0.00 N ATOM 0 H GLN A 24 6.575 6.742 4.312 1.00 0.00 H new ATOM 0 HA GLN A 24 7.532 7.471 1.607 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.821 5.764 3.772 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.512 6.103 2.197 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.995 8.322 2.723 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.751 8.418 3.954 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.808 9.465 4.960 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.798 8.382 5.944 1.00 0.00 H new ATOM 351 N ILE A 25 7.382 5.065 0.669 1.00 0.00 N ATOM 352 CA ILE A 25 6.931 3.838 0.025 1.00 0.00 C ATOM 353 C ILE A 25 7.503 2.608 0.722 1.00 0.00 C ATOM 354 O ILE A 25 6.791 1.638 0.977 1.00 0.00 O ATOM 355 CB ILE A 25 7.330 3.803 -1.462 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.832 2.513 -2.117 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.839 3.930 -1.609 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.352 2.526 -2.431 1.00 0.00 C ATOM 0 H ILE A 25 8.071 5.594 0.134 1.00 0.00 H new ATOM 0 HA ILE A 25 5.844 3.823 0.102 1.00 0.00 H new ATOM 0 HB ILE A 25 6.863 4.648 -1.968 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.389 2.345 -3.039 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.048 1.673 -1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.105 3.904 -2.666 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.169 4.874 -1.175 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.326 3.103 -1.091 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.070 1.580 -2.893 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.786 2.663 -1.510 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.133 3.345 -3.116 1.00 0.00 H new ATOM 370 N GLY A 26 8.796 2.657 1.029 1.00 0.00 N ATOM 371 CA GLY A 26 9.443 1.542 1.696 1.00 0.00 C ATOM 372 C GLY A 26 8.661 1.053 2.899 1.00 0.00 C ATOM 373 O GLY A 26 8.365 -0.137 3.015 1.00 0.00 O ATOM 0 H GLY A 26 9.407 3.449 0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.566 0.722 0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.442 1.842 2.013 1.00 0.00 H new ATOM 377 N HIS A 27 8.325 1.973 3.798 1.00 0.00 N ATOM 378 CA HIS A 27 7.573 1.628 5.000 1.00 0.00 C ATOM 379 C HIS A 27 6.336 0.807 4.650 1.00 0.00 C ATOM 380 O HIS A 27 6.039 -0.196 5.302 1.00 0.00 O ATOM 381 CB HIS A 27 7.163 2.895 5.751 1.00 0.00 C ATOM 382 CG HIS A 27 7.050 2.704 7.232 1.00 0.00 C ATOM 383 ND1 HIS A 27 5.842 2.593 7.887 1.00 0.00 N ATOM 384 CD2 HIS A 27 8.004 2.603 8.187 1.00 0.00 C ATOM 385 CE1 HIS A 27 6.057 2.433 9.180 1.00 0.00 C ATOM 386 NE2 HIS A 27 7.362 2.435 9.388 1.00 0.00 N ATOM 0 H HIS A 27 8.561 2.962 3.717 1.00 0.00 H new ATOM 0 HA HIS A 27 8.217 1.026 5.642 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.893 3.679 5.549 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.205 3.243 5.364 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.925 2.629 7.442 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.072 2.647 8.032 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.296 2.320 9.938 1.00 0.00 H new ATOM 394 N LEU A 28 5.619 1.237 3.619 1.00 0.00 N ATOM 395 CA LEU A 28 4.413 0.542 3.182 1.00 0.00 C ATOM 396 C LEU A 28 4.746 -0.854 2.664 1.00 0.00 C ATOM 397 O LEU A 28 3.999 -1.805 2.889 1.00 0.00 O ATOM 398 CB LEU A 28 3.703 1.346 2.092 1.00 0.00 C ATOM 399 CG LEU A 28 2.554 0.636 1.374 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.437 0.305 2.352 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.028 1.493 0.232 1.00 0.00 C ATOM 0 H LEU A 28 5.851 2.064 3.069 1.00 0.00 H new ATOM 0 HA LEU A 28 3.750 0.442 4.041 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.315 2.262 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.442 1.642 1.348 1.00 0.00 H new ATOM 0 HG LEU A 28 2.933 -0.297 0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.628 -0.200 1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.821 -0.348 3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.060 1.225 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.211 0.972 -0.267 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.666 2.442 0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.830 1.679 -0.482 1.00 0.00 H new ATOM 413 N ASN A 29 5.875 -0.968 1.972 1.00 0.00 N ATOM 414 CA ASN A 29 6.309 -2.248 1.424 1.00 0.00 C ATOM 415 C ASN A 29 6.605 -3.246 2.540 1.00 0.00 C ATOM 416 O ASN A 29 6.160 -4.392 2.494 1.00 0.00 O ATOM 417 CB ASN A 29 7.551 -2.058 0.551 1.00 0.00 C ATOM 418 CG ASN A 29 7.203 -1.783 -0.899 1.00 0.00 C ATOM 419 OD1 ASN A 29 7.669 -0.652 -1.415 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.523 -2.579 -1.547 1.00 0.00 N flip ATOM 0 H ASN A 29 6.505 -0.190 1.778 1.00 0.00 H new ATOM 0 HA ASN A 29 5.500 -2.645 0.811 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.144 -1.231 0.942 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.173 -2.951 0.609 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.186 -3.436 -1.109 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.297 -2.381 -2.522 1.00 0.00 H new ATOM 427 N GLN A 30 7.358 -2.800 3.540 1.00 0.00 N ATOM 428 CA GLN A 30 7.714 -3.654 4.667 1.00 0.00 C ATOM 429 C GLN A 30 6.510 -3.886 5.575 1.00 0.00 C ATOM 430 O GLN A 30 6.538 -4.750 6.452 1.00 0.00 O ATOM 431 CB GLN A 30 8.858 -3.029 5.467 1.00 0.00 C ATOM 432 CG GLN A 30 9.634 -4.032 6.305 1.00 0.00 C ATOM 433 CD GLN A 30 10.914 -3.451 6.873 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.673 -2.785 6.170 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.159 -3.701 8.154 1.00 0.00 N ATOM 0 H GLN A 30 7.733 -1.853 3.593 1.00 0.00 H new ATOM 0 HA GLN A 30 8.040 -4.616 4.272 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.544 -2.535 4.779 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.453 -2.257 6.122 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.004 -4.381 7.123 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.874 -4.902 5.694 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.502 -4.258 8.700 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.004 -3.336 8.592 1.00 0.00 H new ATOM 444 N HIS A 31 5.454 -3.108 5.360 1.00 0.00 N ATOM 445 CA HIS A 31 4.240 -3.229 6.159 1.00 0.00 C ATOM 446 C HIS A 31 3.255 -4.196 5.508 1.00 0.00 C ATOM 447 O HIS A 31 2.612 -4.995 6.189 1.00 0.00 O ATOM 448 CB HIS A 31 3.584 -1.859 6.339 1.00 0.00 C ATOM 449 CG HIS A 31 2.152 -1.933 6.772 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.769 -1.984 8.096 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.009 -1.963 6.049 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.451 -2.044 8.168 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.034 -2.032 6.940 1.00 0.00 N ATOM 0 H HIS A 31 5.415 -2.387 4.639 1.00 0.00 H new ATOM 0 HA HIS A 31 4.516 -3.623 7.137 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.149 -1.289 7.076 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.643 -1.311 5.399 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.404 -1.977 8.894 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.931 -1.937 4.972 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.131 -2.094 9.077 1.00 0.00 H new