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 132:sc= 1.63 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.563 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.14! K(o=-3.1!,f=-9) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 165:sc= -0.615 USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= -0.0172 (180deg=-0.168) USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -1.07 (180deg=-1.87!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 27 HIS : no HD1:sc=-0.00304 X(o=-0.003,f=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.976 F(o=-1.9!,f=-0.98) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.332 13.132 1.358 1.00 0.00 N ATOM 107 CA LYS A 11 -1.778 11.911 1.933 1.00 0.00 C ATOM 108 C LYS A 11 -0.950 11.151 0.902 1.00 0.00 C ATOM 109 O LYS A 11 -1.272 11.117 -0.286 1.00 0.00 O ATOM 110 CB LYS A 11 -2.902 11.016 2.460 1.00 0.00 C ATOM 111 CG LYS A 11 -3.903 10.605 1.395 1.00 0.00 C ATOM 112 CD LYS A 11 -5.134 9.958 2.006 1.00 0.00 C ATOM 113 CE LYS A 11 -4.904 8.482 2.294 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.023 7.888 3.075 1.00 0.00 N ATOM 0 HA LYS A 11 -1.127 12.192 2.761 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.465 10.120 2.901 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.428 11.540 3.258 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.200 11.480 0.817 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.432 9.909 0.701 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.396 10.473 2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.980 10.070 1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.791 7.942 1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.972 8.361 2.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.828 6.882 3.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.115 8.386 3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.909 7.980 2.538 1.00 0.00 H new ATOM 128 N PRO A 12 0.142 10.525 1.365 1.00 0.00 N ATOM 129 CA PRO A 12 1.038 9.752 0.499 1.00 0.00 C ATOM 130 C PRO A 12 0.391 8.464 -0.002 1.00 0.00 C ATOM 131 O PRO A 12 -0.262 8.451 -1.045 1.00 0.00 O ATOM 132 CB PRO A 12 2.226 9.434 1.410 1.00 0.00 C ATOM 133 CG PRO A 12 1.666 9.476 2.790 1.00 0.00 C ATOM 134 CD PRO A 12 0.587 10.522 2.768 1.00 0.00 C ATOM 0 HA PRO A 12 1.310 10.303 -0.401 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.648 8.455 1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.027 10.163 1.285 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.262 8.505 3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.438 9.727 3.517 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.228 10.273 3.447 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.967 11.498 3.071 1.00 0.00 H new ATOM 142 N TYR A 13 0.577 7.384 0.749 1.00 0.00 N ATOM 143 CA TYR A 13 0.014 6.091 0.380 1.00 0.00 C ATOM 144 C TYR A 13 -1.126 5.706 1.318 1.00 0.00 C ATOM 145 O TYR A 13 -1.478 6.458 2.226 1.00 0.00 O ATOM 146 CB TYR A 13 1.098 5.012 0.407 1.00 0.00 C ATOM 147 CG TYR A 13 2.238 5.276 -0.551 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.174 4.850 -1.872 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.380 5.949 -0.134 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.213 5.088 -2.750 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.423 6.192 -1.006 1.00 0.00 C ATOM 152 CZ TYR A 13 4.335 5.759 -2.313 1.00 0.00 C ATOM 153 OH TYR A 13 5.373 5.999 -3.184 1.00 0.00 O ATOM 0 H TYR A 13 1.113 7.379 1.617 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.383 6.172 -0.632 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.495 4.933 1.419 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.647 4.049 0.166 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.297 4.324 -2.218 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.453 6.288 0.889 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.147 4.750 -3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.303 6.718 -0.667 1.00 0.00 H new ATOM 0 HH TYR A 13 5.970 6.676 -2.803 1.00 0.00 H new ATOM 163 N GLU A 14 -1.698 4.527 1.091 1.00 0.00 N ATOM 164 CA GLU A 14 -2.798 4.042 1.916 1.00 0.00 C ATOM 165 C GLU A 14 -2.982 2.536 1.746 1.00 0.00 C ATOM 166 O GLU A 14 -2.925 2.014 0.632 1.00 0.00 O ATOM 167 CB GLU A 14 -4.095 4.769 1.555 1.00 0.00 C ATOM 168 CG GLU A 14 -4.530 4.559 0.114 1.00 0.00 C ATOM 169 CD GLU A 14 -3.680 5.339 -0.871 1.00 0.00 C ATOM 170 OE1 GLU A 14 -3.616 6.579 -0.748 1.00 0.00 O ATOM 171 OE2 GLU A 14 -3.079 4.707 -1.765 1.00 0.00 O ATOM 0 H GLU A 14 -1.418 3.891 0.344 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.554 4.246 2.959 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.890 4.428 2.219 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.965 5.836 1.735 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.477 3.497 -0.127 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.572 4.858 0.006 1.00 0.00 H new ATOM 178 N CYS A 15 -3.202 1.844 2.859 1.00 0.00 N ATOM 179 CA CYS A 15 -3.393 0.399 2.836 1.00 0.00 C ATOM 180 C CYS A 15 -4.769 0.041 2.282 1.00 0.00 C ATOM 181 O CYS A 15 -5.548 0.918 1.908 1.00 0.00 O ATOM 182 CB CYS A 15 -3.231 -0.181 4.242 1.00 0.00 C ATOM 183 SG CYS A 15 -2.596 -1.888 4.274 1.00 0.00 S ATOM 0 H CYS A 15 -3.252 2.261 3.788 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.634 -0.032 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.555 0.457 4.811 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.196 -0.154 4.748 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.630 -1.975 5.139 1.00 0.00 H new ATOM 188 N LYS A 16 -5.062 -1.254 2.231 1.00 0.00 N ATOM 189 CA LYS A 16 -6.344 -1.730 1.725 1.00 0.00 C ATOM 190 C LYS A 16 -7.192 -2.312 2.852 1.00 0.00 C ATOM 191 O LYS A 16 -8.420 -2.274 2.799 1.00 0.00 O ATOM 192 CB LYS A 16 -6.126 -2.785 0.639 1.00 0.00 C ATOM 193 CG LYS A 16 -7.417 -3.324 0.047 1.00 0.00 C ATOM 194 CD LYS A 16 -7.171 -4.036 -1.273 1.00 0.00 C ATOM 195 CE LYS A 16 -6.724 -5.473 -1.056 1.00 0.00 C ATOM 196 NZ LYS A 16 -7.839 -6.335 -0.574 1.00 0.00 N ATOM 0 H LYS A 16 -4.428 -1.993 2.534 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.876 -0.880 1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.522 -2.353 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.555 -3.613 1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.882 -4.013 0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.118 -2.504 -0.106 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.083 -4.024 -1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.411 -3.499 -1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.331 -5.876 -1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.910 -5.494 -0.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.589 -7.335 -0.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.005 -6.155 0.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.703 -6.118 -1.111 1.00 0.00 H new ATOM 210 N GLU A 17 -6.526 -2.849 3.870 1.00 0.00 N ATOM 211 CA GLU A 17 -7.220 -3.438 5.009 1.00 0.00 C ATOM 212 C GLU A 17 -7.274 -2.460 6.179 1.00 0.00 C ATOM 213 O GLU A 17 -8.334 -1.926 6.508 1.00 0.00 O ATOM 214 CB GLU A 17 -6.528 -4.732 5.443 1.00 0.00 C ATOM 215 CG GLU A 17 -6.974 -5.233 6.807 1.00 0.00 C ATOM 216 CD GLU A 17 -6.409 -6.601 7.139 1.00 0.00 C ATOM 217 OE1 GLU A 17 -5.254 -6.875 6.750 1.00 0.00 O ATOM 218 OE2 GLU A 17 -7.121 -7.396 7.787 1.00 0.00 O ATOM 0 H GLU A 17 -5.508 -2.888 3.929 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.241 -3.666 4.701 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.723 -5.505 4.700 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.450 -4.570 5.459 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.663 -4.520 7.571 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.063 -5.277 6.836 1.00 0.00 H new ATOM 225 N CYS A 18 -6.124 -2.230 6.804 1.00 0.00 N ATOM 226 CA CYS A 18 -6.039 -1.317 7.937 1.00 0.00 C ATOM 227 C CYS A 18 -6.220 0.129 7.486 1.00 0.00 C ATOM 228 O CYS A 18 -6.462 1.019 8.302 1.00 0.00 O ATOM 229 CB CYS A 18 -4.692 -1.477 8.646 1.00 0.00 C ATOM 230 SG CYS A 18 -3.263 -0.921 7.662 1.00 0.00 S ATOM 0 H CYS A 18 -5.238 -2.664 6.545 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.841 -1.564 8.632 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.716 -0.916 9.580 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.553 -2.526 8.907 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.271 -1.520 6.509 1.00 0.00 H new ATOM 235 N ARG A 19 -6.102 0.356 6.182 1.00 0.00 N ATOM 236 CA ARG A 19 -6.252 1.694 5.622 1.00 0.00 C ATOM 237 C ARG A 19 -5.301 2.676 6.299 1.00 0.00 C ATOM 238 O ARG A 19 -5.720 3.723 6.793 1.00 0.00 O ATOM 239 CB ARG A 19 -7.695 2.175 5.777 1.00 0.00 C ATOM 240 CG ARG A 19 -8.727 1.185 5.262 1.00 0.00 C ATOM 241 CD ARG A 19 -8.924 1.317 3.760 1.00 0.00 C ATOM 242 NE ARG A 19 -9.677 2.519 3.411 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.306 2.681 2.252 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.272 1.723 1.336 1.00 0.00 N ATOM 245 NH2 ARG A 19 -10.970 3.804 2.007 1.00 0.00 N ATOM 0 H ARG A 19 -5.903 -0.369 5.493 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.004 1.647 4.562 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.891 2.376 6.830 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.813 3.119 5.245 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.410 0.170 5.501 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.677 1.350 5.771 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.952 1.342 3.268 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.449 0.439 3.384 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.722 3.275 4.094 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.762 0.859 1.520 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.756 1.850 0.447 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.998 4.544 2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.453 3.927 1.117 1.00 0.00 H new ATOM 259 N LYS A 20 -4.018 2.331 6.320 1.00 0.00 N ATOM 260 CA LYS A 20 -3.006 3.181 6.935 1.00 0.00 C ATOM 261 C LYS A 20 -2.111 3.817 5.876 1.00 0.00 C ATOM 262 O LYS A 20 -1.803 3.199 4.856 1.00 0.00 O ATOM 263 CB LYS A 20 -2.156 2.370 7.916 1.00 0.00 C ATOM 264 CG LYS A 20 -2.767 2.258 9.302 1.00 0.00 C ATOM 265 CD LYS A 20 -1.710 1.981 10.357 1.00 0.00 C ATOM 266 CE LYS A 20 -1.109 3.271 10.896 1.00 0.00 C ATOM 267 NZ LYS A 20 -0.245 3.944 9.888 1.00 0.00 N ATOM 0 H LYS A 20 -3.654 1.467 5.917 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.517 3.976 7.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.006 1.369 7.512 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.172 2.831 7.998 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.291 3.182 9.545 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.509 1.459 9.310 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.152 1.414 11.176 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.921 1.362 9.930 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.910 3.947 11.197 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.523 3.053 11.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.411 4.592 10.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.298 3.229 9.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.839 4.482 9.226 1.00 0.00 H new ATOM 281 N THR A 21 -1.695 5.055 6.124 1.00 0.00 N ATOM 282 CA THR A 21 -0.835 5.773 5.192 1.00 0.00 C ATOM 283 C THR A 21 0.636 5.584 5.544 1.00 0.00 C ATOM 284 O THR A 21 0.968 4.987 6.568 1.00 0.00 O ATOM 285 CB THR A 21 -1.158 7.279 5.176 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.849 7.860 6.448 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.625 7.514 4.848 1.00 0.00 C ATOM 0 H THR A 21 -1.940 5.581 6.963 1.00 0.00 H new ATOM 0 HA THR A 21 -1.025 5.358 4.202 1.00 0.00 H new ATOM 0 HB THR A 21 -0.549 7.751 4.404 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.056 8.818 6.429 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.830 8.585 4.842 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.850 7.096 3.867 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.248 7.029 5.600 1.00 0.00 H new ATOM 295 N PHE A 22 1.515 6.098 4.689 1.00 0.00 N ATOM 296 CA PHE A 22 2.952 5.985 4.910 1.00 0.00 C ATOM 297 C PHE A 22 3.707 7.063 4.137 1.00 0.00 C ATOM 298 O PHE A 22 3.556 7.190 2.921 1.00 0.00 O ATOM 299 CB PHE A 22 3.447 4.599 4.491 1.00 0.00 C ATOM 300 CG PHE A 22 2.712 3.473 5.159 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.471 3.066 4.696 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.262 2.821 6.251 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.792 2.030 5.309 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.588 1.783 6.867 1.00 0.00 C ATOM 305 CZ PHE A 22 1.351 1.388 6.396 1.00 0.00 C ATOM 0 H PHE A 22 1.257 6.596 3.837 1.00 0.00 H new ATOM 0 HA PHE A 22 3.143 6.124 5.974 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.346 4.497 3.410 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.509 4.516 4.721 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.029 3.564 3.846 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.228 3.127 6.625 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.175 1.723 4.938 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.028 1.281 7.716 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.822 0.579 6.877 1.00 0.00 H new ATOM 315 N ILE A 23 4.519 7.835 4.851 1.00 0.00 N ATOM 316 CA ILE A 23 5.298 8.901 4.232 1.00 0.00 C ATOM 317 C ILE A 23 6.089 8.381 3.037 1.00 0.00 C ATOM 318 O ILE A 23 6.002 8.927 1.938 1.00 0.00 O ATOM 319 CB ILE A 23 6.271 9.543 5.239 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.518 9.997 6.491 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.998 10.716 4.597 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.439 8.936 7.566 1.00 0.00 C ATOM 0 H ILE A 23 4.655 7.743 5.858 1.00 0.00 H new ATOM 0 HA ILE A 23 4.588 9.656 3.893 1.00 0.00 H new ATOM 0 HB ILE A 23 7.011 8.798 5.533 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.008 10.881 6.899 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.508 10.294 6.210 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.682 11.160 5.320 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.561 10.366 3.732 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.272 11.464 4.278 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.892 9.327 8.424 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.922 8.060 7.175 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.446 8.656 7.875 1.00 0.00 H new ATOM 334 N GLN A 24 6.860 7.322 3.261 1.00 0.00 N ATOM 335 CA GLN A 24 7.667 6.727 2.202 1.00 0.00 C ATOM 336 C GLN A 24 6.963 5.517 1.596 1.00 0.00 C ATOM 337 O GLN A 24 5.921 5.083 2.087 1.00 0.00 O ATOM 338 CB GLN A 24 9.037 6.316 2.745 1.00 0.00 C ATOM 339 CG GLN A 24 9.868 7.486 3.246 1.00 0.00 C ATOM 340 CD GLN A 24 10.646 8.167 2.137 1.00 0.00 C ATOM 341 OE1 GLN A 24 10.314 8.034 0.959 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.688 8.902 2.509 1.00 0.00 N ATOM 0 H GLN A 24 6.943 6.858 4.166 1.00 0.00 H new ATOM 0 HA GLN A 24 7.803 7.474 1.420 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.898 5.605 3.559 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.589 5.798 1.961 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.213 8.214 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.563 7.133 4.008 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.927 8.985 3.497 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.249 9.384 1.807 1.00 0.00 H new ATOM 351 N ILE A 25 7.539 4.979 0.526 1.00 0.00 N ATOM 352 CA ILE A 25 6.967 3.819 -0.146 1.00 0.00 C ATOM 353 C ILE A 25 7.435 2.521 0.504 1.00 0.00 C ATOM 354 O ILE A 25 6.672 1.562 0.618 1.00 0.00 O ATOM 355 CB ILE A 25 7.339 3.794 -1.641 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.682 2.598 -2.332 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.850 3.747 -1.810 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.185 2.740 -2.493 1.00 0.00 C ATOM 0 H ILE A 25 8.401 5.328 0.106 1.00 0.00 H new ATOM 0 HA ILE A 25 5.884 3.901 -0.050 1.00 0.00 H new ATOM 0 HB ILE A 25 6.970 4.707 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.134 2.464 -3.315 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.893 1.696 -1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.097 3.730 -2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.295 4.628 -1.348 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.242 2.849 -1.332 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.787 1.856 -2.990 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.722 2.844 -1.512 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.966 3.623 -3.093 1.00 0.00 H new ATOM 370 N GLY A 26 8.694 2.499 0.930 1.00 0.00 N ATOM 371 CA GLY A 26 9.241 1.314 1.565 1.00 0.00 C ATOM 372 C GLY A 26 8.463 0.907 2.801 1.00 0.00 C ATOM 373 O GLY A 26 7.981 -0.222 2.896 1.00 0.00 O ATOM 0 H GLY A 26 9.345 3.280 0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.240 0.490 0.851 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.280 1.499 1.838 1.00 0.00 H new ATOM 377 N HIS A 27 8.342 1.828 3.752 1.00 0.00 N ATOM 378 CA HIS A 27 7.617 1.558 4.989 1.00 0.00 C ATOM 379 C HIS A 27 6.307 0.831 4.704 1.00 0.00 C ATOM 380 O HIS A 27 5.929 -0.094 5.424 1.00 0.00 O ATOM 381 CB HIS A 27 7.338 2.863 5.736 1.00 0.00 C ATOM 382 CG HIS A 27 8.426 3.252 6.690 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.199 4.001 7.825 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.754 2.990 6.672 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.341 4.185 8.464 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.300 3.580 7.785 1.00 0.00 N ATOM 0 H HIS A 27 8.736 2.767 3.690 1.00 0.00 H new ATOM 0 HA HIS A 27 8.239 0.916 5.613 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.198 3.665 5.011 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.402 2.764 6.286 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.285 2.423 5.922 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.469 4.736 9.384 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.286 3.555 8.046 1.00 0.00 H new ATOM 394 N LEU A 28 5.618 1.255 3.651 1.00 0.00 N ATOM 395 CA LEU A 28 4.348 0.644 3.271 1.00 0.00 C ATOM 396 C LEU A 28 4.567 -0.750 2.693 1.00 0.00 C ATOM 397 O LEU A 28 3.910 -1.710 3.095 1.00 0.00 O ATOM 398 CB LEU A 28 3.622 1.523 2.251 1.00 0.00 C ATOM 399 CG LEU A 28 2.362 0.924 1.625 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.334 0.603 2.698 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.778 1.874 0.590 1.00 0.00 C ATOM 0 H LEU A 28 5.916 2.019 3.045 1.00 0.00 H new ATOM 0 HA LEU A 28 3.733 0.554 4.167 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.352 2.461 2.737 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.320 1.768 1.450 1.00 0.00 H new ATOM 0 HG LEU A 28 2.634 -0.005 1.123 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.444 0.178 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.755 -0.115 3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.065 1.516 3.229 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.882 1.432 0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.521 2.819 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.513 2.053 -0.195 1.00 0.00 H new ATOM 413 N ASN A 29 5.495 -0.855 1.747 1.00 0.00 N ATOM 414 CA ASN A 29 5.801 -2.133 1.115 1.00 0.00 C ATOM 415 C ASN A 29 5.960 -3.233 2.160 1.00 0.00 C ATOM 416 O ASN A 29 5.263 -4.246 2.118 1.00 0.00 O ATOM 417 CB ASN A 29 7.079 -2.019 0.280 1.00 0.00 C ATOM 418 CG ASN A 29 6.819 -1.443 -1.098 1.00 0.00 C ATOM 419 OD1 ASN A 29 7.611 -0.449 -1.483 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 5.917 -1.886 -1.809 1.00 0.00 N flip ATOM 0 H ASN A 29 6.048 -0.071 1.401 1.00 0.00 H new ATOM 0 HA ASN A 29 4.969 -2.395 0.461 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.798 -1.389 0.804 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.533 -3.005 0.179 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.332 -2.651 -1.473 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.755 -1.488 -2.734 1.00 0.00 H new ATOM 427 N GLN A 30 6.880 -3.025 3.096 1.00 0.00 N ATOM 428 CA GLN A 30 7.130 -3.999 4.151 1.00 0.00 C ATOM 429 C GLN A 30 5.918 -4.131 5.067 1.00 0.00 C ATOM 430 O GLN A 30 5.588 -5.227 5.524 1.00 0.00 O ATOM 431 CB GLN A 30 8.359 -3.595 4.967 1.00 0.00 C ATOM 432 CG GLN A 30 8.585 -4.460 6.196 1.00 0.00 C ATOM 433 CD GLN A 30 9.514 -3.813 7.204 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.083 -3.371 8.269 1.00 0.00 O ATOM 435 NE2 GLN A 30 10.798 -3.752 6.871 1.00 0.00 N ATOM 0 H GLN A 30 7.465 -2.191 3.145 1.00 0.00 H new ATOM 0 HA GLN A 30 7.316 -4.965 3.682 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.241 -3.647 4.329 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.252 -2.556 5.279 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.626 -4.666 6.672 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.001 -5.420 5.888 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.112 -4.131 5.978 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.471 -3.326 7.509 1.00 0.00 H new ATOM 444 N HIS A 31 5.257 -3.009 5.333 1.00 0.00 N ATOM 445 CA HIS A 31 4.081 -3.000 6.195 1.00 0.00 C ATOM 446 C HIS A 31 3.036 -3.995 5.699 1.00 0.00 C ATOM 447 O HIS A 31 2.158 -4.417 6.452 1.00 0.00 O ATOM 448 CB HIS A 31 3.477 -1.596 6.254 1.00 0.00 C ATOM 449 CG HIS A 31 2.011 -1.588 6.564 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.513 -1.661 7.848 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.934 -1.511 5.748 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.193 -1.633 7.808 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.184 -1.542 6.545 1.00 0.00 N ATOM 0 H HIS A 31 5.516 -2.094 4.964 1.00 0.00 H new ATOM 0 HA HIS A 31 4.393 -3.296 7.197 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.003 -1.014 7.011 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.641 -1.098 5.298 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.076 -1.726 8.696 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.951 -1.439 4.671 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.466 -1.677 8.662 1.00 0.00 H new