USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 146:sc= 0.185 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -1.26 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -6.03! C(o=-7.1!,f=-8!) USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= -0.259 (180deg=-0.959) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0725 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0776 X(o=-0.078,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0941 X(o=-0.094,f=-0.01) USER MOD Single : A 29 ASN : amide:sc= -1.77! X(o=-1.8!,f=-1.4) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.212 13.025 0.625 1.00 0.00 N ATOM 107 CA LYS A 11 -1.803 11.813 1.326 1.00 0.00 C ATOM 108 C LYS A 11 -0.943 10.929 0.430 1.00 0.00 C ATOM 109 O LYS A 11 -1.150 10.843 -0.781 1.00 0.00 O ATOM 110 CB LYS A 11 -3.033 11.035 1.800 1.00 0.00 C ATOM 111 CG LYS A 11 -3.901 11.805 2.780 1.00 0.00 C ATOM 112 CD LYS A 11 -3.088 12.329 3.952 1.00 0.00 C ATOM 113 CE LYS A 11 -3.983 12.756 5.105 1.00 0.00 C ATOM 114 NZ LYS A 11 -4.914 11.668 5.515 1.00 0.00 N ATOM 0 HA LYS A 11 -1.210 12.107 2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.634 10.760 0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.707 10.107 2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.380 12.639 2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.697 11.158 3.148 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.399 11.556 4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.483 13.175 3.627 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.366 13.046 5.956 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.557 13.635 4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.190 11.804 6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.762 11.692 4.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.441 10.748 5.410 1.00 0.00 H new ATOM 128 N PRO A 12 0.046 10.255 1.035 1.00 0.00 N ATOM 129 CA PRO A 12 0.957 9.364 0.310 1.00 0.00 C ATOM 130 C PRO A 12 0.261 8.098 -0.179 1.00 0.00 C ATOM 131 O PRO A 12 -0.287 8.066 -1.281 1.00 0.00 O ATOM 132 CB PRO A 12 2.022 9.019 1.354 1.00 0.00 C ATOM 133 CG PRO A 12 1.336 9.191 2.666 1.00 0.00 C ATOM 134 CD PRO A 12 0.351 10.311 2.475 1.00 0.00 C ATOM 0 HA PRO A 12 1.358 9.834 -0.588 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.385 7.999 1.228 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.887 9.677 1.270 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.830 8.273 2.965 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.052 9.431 3.452 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.543 10.167 3.081 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.777 11.273 2.758 1.00 0.00 H new ATOM 142 N TYR A 13 0.287 7.058 0.646 1.00 0.00 N ATOM 143 CA TYR A 13 -0.340 5.789 0.296 1.00 0.00 C ATOM 144 C TYR A 13 -1.468 5.452 1.267 1.00 0.00 C ATOM 145 O TYR A 13 -1.645 6.120 2.285 1.00 0.00 O ATOM 146 CB TYR A 13 0.699 4.666 0.295 1.00 0.00 C ATOM 147 CG TYR A 13 1.828 4.887 -0.686 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.966 5.595 -0.319 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.757 4.386 -1.980 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.999 5.799 -1.213 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.786 4.585 -2.880 1.00 0.00 C ATOM 152 CZ TYR A 13 3.905 5.292 -2.492 1.00 0.00 C ATOM 153 OH TYR A 13 4.932 5.492 -3.385 1.00 0.00 O ATOM 0 H TYR A 13 0.736 7.068 1.562 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.763 5.886 -0.704 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.114 4.566 1.298 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.203 3.724 0.060 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.044 5.992 0.682 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.883 3.832 -2.287 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.876 6.353 -0.912 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.715 4.189 -3.882 1.00 0.00 H new ATOM 0 HH TYR A 13 4.708 5.070 -4.241 1.00 0.00 H new ATOM 163 N GLU A 14 -2.228 4.411 0.943 1.00 0.00 N ATOM 164 CA GLU A 14 -3.339 3.985 1.785 1.00 0.00 C ATOM 165 C GLU A 14 -3.483 2.466 1.769 1.00 0.00 C ATOM 166 O GLU A 14 -3.681 1.861 0.714 1.00 0.00 O ATOM 167 CB GLU A 14 -4.642 4.637 1.318 1.00 0.00 C ATOM 168 CG GLU A 14 -5.758 4.574 2.347 1.00 0.00 C ATOM 169 CD GLU A 14 -6.898 5.522 2.030 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.645 6.739 1.920 1.00 0.00 O ATOM 171 OE2 GLU A 14 -8.044 5.045 1.892 1.00 0.00 O ATOM 0 H GLU A 14 -2.095 3.847 0.104 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.129 4.302 2.807 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.447 5.680 1.069 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.975 4.148 0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.142 3.555 2.399 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.354 4.814 3.331 1.00 0.00 H new ATOM 178 N CYS A 15 -3.383 1.855 2.945 1.00 0.00 N ATOM 179 CA CYS A 15 -3.501 0.407 3.067 1.00 0.00 C ATOM 180 C CYS A 15 -4.934 -0.046 2.804 1.00 0.00 C ATOM 181 O CYS A 15 -5.861 0.764 2.792 1.00 0.00 O ATOM 182 CB CYS A 15 -3.059 -0.045 4.461 1.00 0.00 C ATOM 183 SG CYS A 15 -2.383 -1.736 4.514 1.00 0.00 S ATOM 0 H CYS A 15 -3.220 2.341 3.827 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.852 -0.050 2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.305 0.648 4.834 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.911 0.016 5.138 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.436 -1.797 5.403 1.00 0.00 H new ATOM 188 N LYS A 16 -5.107 -1.347 2.593 1.00 0.00 N ATOM 189 CA LYS A 16 -6.427 -1.910 2.331 1.00 0.00 C ATOM 190 C LYS A 16 -6.947 -2.666 3.549 1.00 0.00 C ATOM 191 O LYS A 16 -8.148 -2.898 3.680 1.00 0.00 O ATOM 192 CB LYS A 16 -6.373 -2.846 1.122 1.00 0.00 C ATOM 193 CG LYS A 16 -7.734 -3.369 0.696 1.00 0.00 C ATOM 194 CD LYS A 16 -8.454 -2.381 -0.206 1.00 0.00 C ATOM 195 CE LYS A 16 -9.805 -2.918 -0.654 1.00 0.00 C ATOM 196 NZ LYS A 16 -10.840 -2.770 0.406 1.00 0.00 N ATOM 0 H LYS A 16 -4.350 -2.031 2.598 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.110 -1.088 2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.918 -2.318 0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.725 -3.691 1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.613 -4.318 0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.342 -3.566 1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.593 -1.438 0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.838 -2.168 -1.080 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.126 -2.390 -1.552 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.707 -3.970 -0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.746 -3.148 0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.546 -3.295 1.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.952 -1.764 0.644 1.00 0.00 H new ATOM 210 N GLU A 17 -6.035 -3.047 4.438 1.00 0.00 N ATOM 211 CA GLU A 17 -6.403 -3.776 5.646 1.00 0.00 C ATOM 212 C GLU A 17 -6.639 -2.817 6.810 1.00 0.00 C ATOM 213 O GLU A 17 -7.751 -2.715 7.330 1.00 0.00 O ATOM 214 CB GLU A 17 -5.312 -4.783 6.014 1.00 0.00 C ATOM 215 CG GLU A 17 -5.460 -5.357 7.413 1.00 0.00 C ATOM 216 CD GLU A 17 -6.545 -6.412 7.499 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.454 -7.418 6.765 1.00 0.00 O ATOM 218 OE2 GLU A 17 -7.486 -6.232 8.300 1.00 0.00 O ATOM 0 H GLU A 17 -5.036 -2.863 4.344 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.330 -4.313 5.446 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.325 -5.600 5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.339 -4.299 5.930 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.510 -5.791 7.726 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.687 -4.551 8.110 1.00 0.00 H new ATOM 225 N CYS A 18 -5.585 -2.117 7.214 1.00 0.00 N ATOM 226 CA CYS A 18 -5.674 -1.167 8.317 1.00 0.00 C ATOM 227 C CYS A 18 -5.997 0.233 7.804 1.00 0.00 C ATOM 228 O CYS A 18 -6.242 1.151 8.586 1.00 0.00 O ATOM 229 CB CYS A 18 -4.363 -1.144 9.105 1.00 0.00 C ATOM 230 SG CYS A 18 -2.935 -0.532 8.154 1.00 0.00 S ATOM 0 H CYS A 18 -4.658 -2.189 6.794 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.480 -1.488 8.976 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.493 -0.518 9.988 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.146 -2.152 9.458 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.956 -1.046 6.960 1.00 0.00 H new ATOM 235 N ARG A 19 -5.995 0.388 6.484 1.00 0.00 N ATOM 236 CA ARG A 19 -6.286 1.676 5.866 1.00 0.00 C ATOM 237 C ARG A 19 -5.451 2.785 6.499 1.00 0.00 C ATOM 238 O ARG A 19 -5.983 3.801 6.945 1.00 0.00 O ATOM 239 CB ARG A 19 -7.774 2.005 5.999 1.00 0.00 C ATOM 240 CG ARG A 19 -8.656 1.247 5.020 1.00 0.00 C ATOM 241 CD ARG A 19 -9.130 -0.074 5.604 1.00 0.00 C ATOM 242 NE ARG A 19 -9.954 0.119 6.795 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.745 -0.820 7.301 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.819 -2.012 6.723 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.464 -0.569 8.388 1.00 0.00 N ATOM 0 H ARG A 19 -5.795 -0.362 5.822 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.028 1.609 4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.098 1.780 7.015 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.916 3.075 5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.518 1.859 4.756 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.103 1.061 4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.701 -0.619 4.852 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.267 -0.690 5.856 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.920 1.024 7.263 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.267 -2.209 5.888 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.427 -2.731 7.114 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.409 0.346 8.836 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.071 -1.291 8.776 1.00 0.00 H new ATOM 259 N LYS A 20 -4.138 2.582 6.536 1.00 0.00 N ATOM 260 CA LYS A 20 -3.227 3.563 7.114 1.00 0.00 C ATOM 261 C LYS A 20 -2.358 4.200 6.034 1.00 0.00 C ATOM 262 O LYS A 20 -2.156 3.625 4.964 1.00 0.00 O ATOM 263 CB LYS A 20 -2.341 2.905 8.174 1.00 0.00 C ATOM 264 CG LYS A 20 -2.998 2.806 9.540 1.00 0.00 C ATOM 265 CD LYS A 20 -2.118 2.060 10.529 1.00 0.00 C ATOM 266 CE LYS A 20 -1.048 2.967 11.117 1.00 0.00 C ATOM 267 NZ LYS A 20 -1.534 3.686 12.327 1.00 0.00 N ATOM 0 H LYS A 20 -3.681 1.746 6.172 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.825 4.344 7.583 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.069 1.905 7.838 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.415 3.473 8.266 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.205 3.807 9.919 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.957 2.296 9.448 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.734 1.654 11.332 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.645 1.214 10.031 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.171 2.374 11.375 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.733 3.692 10.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.776 4.294 12.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.356 4.272 12.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.811 2.995 13.054 1.00 0.00 H new ATOM 281 N THR A 21 -1.845 5.392 6.322 1.00 0.00 N ATOM 282 CA THR A 21 -0.997 6.108 5.376 1.00 0.00 C ATOM 283 C THR A 21 0.476 5.968 5.743 1.00 0.00 C ATOM 284 O THR A 21 0.816 5.710 6.898 1.00 0.00 O ATOM 285 CB THR A 21 -1.360 7.603 5.317 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.144 8.212 6.595 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.811 7.792 4.899 1.00 0.00 C ATOM 0 H THR A 21 -2.002 5.882 7.203 1.00 0.00 H new ATOM 0 HA THR A 21 -1.168 5.661 4.397 1.00 0.00 H new ATOM 0 HB THR A 21 -0.719 8.080 4.575 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.376 9.163 6.548 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.044 8.856 4.864 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.965 7.354 3.913 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.464 7.301 5.620 1.00 0.00 H new ATOM 295 N PHE A 22 1.346 6.141 4.754 1.00 0.00 N ATOM 296 CA PHE A 22 2.784 6.034 4.974 1.00 0.00 C ATOM 297 C PHE A 22 3.535 7.107 4.190 1.00 0.00 C ATOM 298 O PHE A 22 3.425 7.188 2.967 1.00 0.00 O ATOM 299 CB PHE A 22 3.282 4.646 4.565 1.00 0.00 C ATOM 300 CG PHE A 22 2.748 3.540 5.430 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.416 3.165 5.355 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.578 2.875 6.318 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.922 2.147 6.148 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.090 1.856 7.114 1.00 0.00 C ATOM 305 CZ PHE A 22 1.760 1.493 7.030 1.00 0.00 C ATOM 0 H PHE A 22 1.081 6.356 3.793 1.00 0.00 H new ATOM 0 HA PHE A 22 2.976 6.183 6.037 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.997 4.457 3.530 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.371 4.633 4.604 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.756 3.675 4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.618 3.156 6.389 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.118 1.863 6.078 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.748 1.344 7.801 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.376 0.699 7.653 1.00 0.00 H new ATOM 315 N ILE A 23 4.297 7.928 4.905 1.00 0.00 N ATOM 316 CA ILE A 23 5.066 8.995 4.277 1.00 0.00 C ATOM 317 C ILE A 23 5.947 8.453 3.157 1.00 0.00 C ATOM 318 O ILE A 23 6.061 9.063 2.094 1.00 0.00 O ATOM 319 CB ILE A 23 5.952 9.728 5.302 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.095 10.306 6.429 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.752 10.828 4.620 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.860 10.534 7.715 1.00 0.00 C ATOM 0 H ILE A 23 4.398 7.875 5.919 1.00 0.00 H new ATOM 0 HA ILE A 23 4.346 9.699 3.861 1.00 0.00 H new ATOM 0 HB ILE A 23 6.651 9.012 5.734 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.665 11.252 6.099 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.263 9.629 6.626 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.373 11.337 5.357 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.387 10.391 3.849 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.069 11.545 4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.189 10.945 8.469 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.267 9.587 8.069 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.675 11.235 7.534 1.00 0.00 H new ATOM 334 N GLN A 24 6.565 7.302 3.402 1.00 0.00 N ATOM 335 CA GLN A 24 7.434 6.676 2.412 1.00 0.00 C ATOM 336 C GLN A 24 6.819 5.384 1.887 1.00 0.00 C ATOM 337 O GLN A 24 5.794 4.923 2.391 1.00 0.00 O ATOM 338 CB GLN A 24 8.809 6.391 3.019 1.00 0.00 C ATOM 339 CG GLN A 24 9.785 7.549 2.886 1.00 0.00 C ATOM 340 CD GLN A 24 10.906 7.486 3.904 1.00 0.00 C ATOM 341 OE1 GLN A 24 12.081 7.401 3.546 1.00 0.00 O ATOM 342 NE2 GLN A 24 10.549 7.528 5.183 1.00 0.00 N ATOM 0 H GLN A 24 6.480 6.784 4.277 1.00 0.00 H new ATOM 0 HA GLN A 24 7.549 7.367 1.577 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.688 6.149 4.075 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.234 5.511 2.537 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.210 7.548 1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.246 8.489 3.002 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.563 7.599 5.435 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.261 7.490 5.913 1.00 0.00 H new ATOM 351 N ILE A 25 7.450 4.804 0.871 1.00 0.00 N ATOM 352 CA ILE A 25 6.964 3.564 0.278 1.00 0.00 C ATOM 353 C ILE A 25 7.609 2.350 0.937 1.00 0.00 C ATOM 354 O ILE A 25 6.965 1.319 1.128 1.00 0.00 O ATOM 355 CB ILE A 25 7.239 3.519 -1.237 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.651 2.245 -1.846 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.735 3.600 -1.506 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.170 2.343 -2.138 1.00 0.00 C ATOM 0 H ILE A 25 8.299 5.173 0.442 1.00 0.00 H new ATOM 0 HA ILE A 25 5.887 3.535 0.444 1.00 0.00 H new ATOM 0 HB ILE A 25 6.758 4.378 -1.705 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.181 2.016 -2.770 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.824 1.412 -1.164 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.914 3.567 -2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.127 4.533 -1.101 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.237 2.758 -1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.821 1.404 -2.568 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.629 2.542 -1.213 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.991 3.154 -2.844 1.00 0.00 H new ATOM 370 N GLY A 26 8.886 2.481 1.285 1.00 0.00 N ATOM 371 CA GLY A 26 9.597 1.387 1.921 1.00 0.00 C ATOM 372 C GLY A 26 8.888 0.878 3.161 1.00 0.00 C ATOM 373 O GLY A 26 8.684 -0.327 3.317 1.00 0.00 O ATOM 0 H GLY A 26 9.440 3.325 1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.710 0.569 1.210 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.600 1.717 2.190 1.00 0.00 H new ATOM 377 N HIS A 27 8.513 1.796 4.045 1.00 0.00 N ATOM 378 CA HIS A 27 7.824 1.433 5.279 1.00 0.00 C ATOM 379 C HIS A 27 6.531 0.681 4.978 1.00 0.00 C ATOM 380 O HIS A 27 6.167 -0.258 5.687 1.00 0.00 O ATOM 381 CB HIS A 27 7.520 2.683 6.105 1.00 0.00 C ATOM 382 CG HIS A 27 8.705 3.206 6.858 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.826 4.523 7.249 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.823 2.581 7.293 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.969 4.685 7.891 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.593 3.522 7.932 1.00 0.00 N ATOM 0 H HIS A 27 8.674 2.797 3.931 1.00 0.00 H new ATOM 0 HA HIS A 27 8.480 0.778 5.853 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.147 3.464 5.443 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.722 2.456 6.812 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.065 1.537 7.162 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.332 5.611 8.311 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.499 3.350 8.367 1.00 0.00 H new ATOM 394 N LEU A 28 5.841 1.100 3.923 1.00 0.00 N ATOM 395 CA LEU A 28 4.588 0.467 3.528 1.00 0.00 C ATOM 396 C LEU A 28 4.846 -0.874 2.848 1.00 0.00 C ATOM 397 O LEU A 28 4.063 -1.813 2.988 1.00 0.00 O ATOM 398 CB LEU A 28 3.803 1.385 2.589 1.00 0.00 C ATOM 399 CG LEU A 28 2.724 0.712 1.739 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.658 0.088 2.627 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.101 1.714 0.778 1.00 0.00 C ATOM 0 H LEU A 28 6.128 1.875 3.326 1.00 0.00 H new ATOM 0 HA LEU A 28 4.000 0.290 4.428 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.332 2.166 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.509 1.877 1.921 1.00 0.00 H new ATOM 0 HG LEU A 28 3.190 -0.081 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.899 -0.386 2.005 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.116 -0.660 3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.195 0.862 3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.335 1.218 0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.649 2.528 1.344 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.872 2.114 0.119 1.00 0.00 H new ATOM 413 N ASN A 29 5.950 -0.957 2.114 1.00 0.00 N ATOM 414 CA ASN A 29 6.313 -2.184 1.414 1.00 0.00 C ATOM 415 C ASN A 29 6.486 -3.339 2.395 1.00 0.00 C ATOM 416 O ASN A 29 6.057 -4.461 2.129 1.00 0.00 O ATOM 417 CB ASN A 29 7.603 -1.979 0.617 1.00 0.00 C ATOM 418 CG ASN A 29 7.347 -1.374 -0.751 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.399 -1.750 -1.440 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.196 -0.434 -1.149 1.00 0.00 N ATOM 0 H ASN A 29 6.609 -0.189 1.988 1.00 0.00 H new ATOM 0 HA ASN A 29 5.505 -2.433 0.726 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.275 -1.330 1.179 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.110 -2.937 0.499 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.076 0.009 -2.060 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.968 -0.154 -0.544 1.00 0.00 H new ATOM 427 N GLN A 30 7.119 -3.055 3.529 1.00 0.00 N ATOM 428 CA GLN A 30 7.349 -4.070 4.550 1.00 0.00 C ATOM 429 C GLN A 30 6.139 -4.202 5.470 1.00 0.00 C ATOM 430 O GLN A 30 5.931 -5.243 6.093 1.00 0.00 O ATOM 431 CB GLN A 30 8.593 -3.726 5.370 1.00 0.00 C ATOM 432 CG GLN A 30 8.777 -4.607 6.596 1.00 0.00 C ATOM 433 CD GLN A 30 10.004 -4.233 7.404 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.136 -4.408 6.953 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.785 -3.715 8.607 1.00 0.00 N ATOM 0 H GLN A 30 7.481 -2.131 3.764 1.00 0.00 H new ATOM 0 HA GLN A 30 7.506 -5.025 4.048 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.473 -3.815 4.734 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.533 -2.685 5.687 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.893 -4.532 7.229 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.857 -5.648 6.282 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.830 -3.587 8.941 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.572 -3.445 9.197 1.00 0.00 H new ATOM 444 N HIS A 31 5.345 -3.139 5.550 1.00 0.00 N ATOM 445 CA HIS A 31 4.155 -3.136 6.394 1.00 0.00 C ATOM 446 C HIS A 31 2.984 -3.809 5.685 1.00 0.00 C ATOM 447 O HIS A 31 1.989 -4.171 6.313 1.00 0.00 O ATOM 448 CB HIS A 31 3.780 -1.704 6.777 1.00 0.00 C ATOM 449 CG HIS A 31 2.332 -1.536 7.120 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.844 -1.655 8.404 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.263 -1.254 6.338 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.538 -1.456 8.397 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.161 -1.210 7.155 1.00 0.00 N ATOM 0 H HIS A 31 5.504 -2.269 5.041 1.00 0.00 H new ATOM 0 HA HIS A 31 4.380 -3.699 7.300 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.385 -1.394 7.629 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.029 -1.038 5.950 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.404 -1.864 9.230 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.275 -1.094 5.270 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.111 -1.489 9.260 1.00 0.00 H new