USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 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 111:sc= 0.792 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.082 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -1.63 F(o=-1.6,f=-0.75) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -15:sc= -2.22 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 K(o=0,f=-1.1) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 29 ASN : amide:sc= -1.63 X(o=-1.6,f=-1.5) USER MOD Single : A 30 GLN : amide:sc=-0.00282 K(o=-0.0028,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.342 12.896 0.939 1.00 0.00 N ATOM 107 CA LYS A 11 -1.816 11.690 1.569 1.00 0.00 C ATOM 108 C LYS A 11 -0.989 10.876 0.579 1.00 0.00 C ATOM 109 O LYS A 11 -1.299 10.799 -0.610 1.00 0.00 O ATOM 110 CB LYS A 11 -2.961 10.836 2.119 1.00 0.00 C ATOM 111 CG LYS A 11 -3.716 11.493 3.261 1.00 0.00 C ATOM 112 CD LYS A 11 -5.006 10.755 3.574 1.00 0.00 C ATOM 113 CE LYS A 11 -5.553 11.142 4.939 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.474 12.310 4.857 1.00 0.00 N ATOM 0 HA LYS A 11 -1.169 11.992 2.393 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.660 10.617 1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.560 9.882 2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.085 11.517 4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.941 12.528 3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.748 10.977 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.828 9.680 3.544 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.081 10.293 5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.726 11.378 5.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.825 12.542 5.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.964 13.128 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.277 12.076 4.239 1.00 0.00 H new ATOM 128 N PRO A 12 0.087 10.250 1.080 1.00 0.00 N ATOM 129 CA PRO A 12 0.978 9.428 0.256 1.00 0.00 C ATOM 130 C PRO A 12 0.316 8.133 -0.200 1.00 0.00 C ATOM 131 O PRO A 12 -0.325 8.088 -1.250 1.00 0.00 O ATOM 132 CB PRO A 12 2.151 9.128 1.194 1.00 0.00 C ATOM 133 CG PRO A 12 1.576 9.234 2.564 1.00 0.00 C ATOM 134 CD PRO A 12 0.515 10.297 2.488 1.00 0.00 C ATOM 0 HA PRO A 12 1.268 9.937 -0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.560 8.134 1.012 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.965 9.839 1.050 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.152 8.282 2.884 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.344 9.501 3.290 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.312 10.089 3.167 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.908 11.278 2.756 1.00 0.00 H new ATOM 142 N TYR A 13 0.474 7.081 0.595 1.00 0.00 N ATOM 143 CA TYR A 13 -0.107 5.783 0.272 1.00 0.00 C ATOM 144 C TYR A 13 -1.246 5.443 1.228 1.00 0.00 C ATOM 145 O TYR A 13 -1.589 6.233 2.107 1.00 0.00 O ATOM 146 CB TYR A 13 0.964 4.693 0.328 1.00 0.00 C ATOM 147 CG TYR A 13 2.117 4.927 -0.621 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.215 5.687 -0.237 1.00 0.00 C ATOM 149 CD2 TYR A 13 2.109 4.388 -1.902 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.271 5.904 -1.102 1.00 0.00 C ATOM 151 CE2 TYR A 13 3.161 4.599 -2.772 1.00 0.00 C ATOM 152 CZ TYR A 13 4.239 5.358 -2.368 1.00 0.00 C ATOM 153 OH TYR A 13 5.289 5.571 -3.231 1.00 0.00 O ATOM 0 H TYR A 13 1.000 7.101 1.469 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.510 5.835 -0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.350 4.626 1.345 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.504 3.732 0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.244 6.115 0.754 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.266 3.794 -2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.117 6.498 -0.788 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.139 4.172 -3.764 1.00 0.00 H new ATOM 0 HH TYR A 13 5.844 6.306 -2.896 1.00 0.00 H new ATOM 163 N GLU A 14 -1.827 4.261 1.049 1.00 0.00 N ATOM 164 CA GLU A 14 -2.928 3.815 1.895 1.00 0.00 C ATOM 165 C GLU A 14 -3.005 2.292 1.931 1.00 0.00 C ATOM 166 O GLU A 14 -3.026 1.636 0.889 1.00 0.00 O ATOM 167 CB GLU A 14 -4.253 4.393 1.393 1.00 0.00 C ATOM 168 CG GLU A 14 -4.541 4.075 -0.065 1.00 0.00 C ATOM 169 CD GLU A 14 -5.202 2.723 -0.248 1.00 0.00 C ATOM 170 OE1 GLU A 14 -5.869 2.256 0.700 1.00 0.00 O ATOM 171 OE2 GLU A 14 -5.053 2.132 -1.337 1.00 0.00 O ATOM 0 H GLU A 14 -1.554 3.595 0.326 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.743 4.175 2.907 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.065 4.006 2.008 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.241 5.475 1.525 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.185 4.849 -0.481 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.609 4.099 -0.629 1.00 0.00 H new ATOM 178 N CYS A 15 -3.046 1.735 3.137 1.00 0.00 N ATOM 179 CA CYS A 15 -3.120 0.289 3.310 1.00 0.00 C ATOM 180 C CYS A 15 -4.456 -0.251 2.809 1.00 0.00 C ATOM 181 O CYS A 15 -5.298 0.501 2.318 1.00 0.00 O ATOM 182 CB CYS A 15 -2.928 -0.079 4.782 1.00 0.00 C ATOM 183 SG CYS A 15 -2.157 -1.708 5.047 1.00 0.00 S ATOM 0 H CYS A 15 -3.029 2.263 4.009 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.322 -0.164 2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.313 0.684 5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.898 -0.063 5.279 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.964 -1.549 5.539 1.00 0.00 H new ATOM 188 N LYS A 16 -4.643 -1.561 2.936 1.00 0.00 N ATOM 189 CA LYS A 16 -5.876 -2.204 2.498 1.00 0.00 C ATOM 190 C LYS A 16 -6.634 -2.791 3.684 1.00 0.00 C ATOM 191 O LYS A 16 -7.860 -2.887 3.662 1.00 0.00 O ATOM 192 CB LYS A 16 -5.568 -3.304 1.480 1.00 0.00 C ATOM 193 CG LYS A 16 -6.783 -3.760 0.690 1.00 0.00 C ATOM 194 CD LYS A 16 -6.382 -4.559 -0.538 1.00 0.00 C ATOM 195 CE LYS A 16 -5.997 -3.649 -1.694 1.00 0.00 C ATOM 196 NZ LYS A 16 -5.451 -4.418 -2.847 1.00 0.00 N ATOM 0 H LYS A 16 -3.956 -2.198 3.339 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.504 -1.448 2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.809 -2.943 0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.142 -4.161 2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.425 -4.368 1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.367 -2.891 0.385 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.544 -5.210 -0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.208 -5.203 -0.840 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.870 -3.082 -2.016 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.255 -2.926 -1.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.200 -3.762 -3.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.603 -4.939 -2.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.168 -5.090 -3.187 1.00 0.00 H new ATOM 210 N GLU A 17 -5.895 -3.182 4.718 1.00 0.00 N ATOM 211 CA GLU A 17 -6.499 -3.759 5.913 1.00 0.00 C ATOM 212 C GLU A 17 -6.744 -2.687 6.971 1.00 0.00 C ATOM 213 O GLU A 17 -7.888 -2.349 7.276 1.00 0.00 O ATOM 214 CB GLU A 17 -5.603 -4.860 6.484 1.00 0.00 C ATOM 215 CG GLU A 17 -5.996 -5.300 7.884 1.00 0.00 C ATOM 216 CD GLU A 17 -7.220 -6.195 7.891 1.00 0.00 C ATOM 217 OE1 GLU A 17 -8.214 -5.846 7.220 1.00 0.00 O ATOM 218 OE2 GLU A 17 -7.185 -7.244 8.568 1.00 0.00 O ATOM 0 H GLU A 17 -4.878 -3.110 4.752 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.459 -4.192 5.631 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.634 -5.723 5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.572 -4.506 6.499 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.161 -5.829 8.343 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.190 -4.420 8.497 1.00 0.00 H new ATOM 225 N CYS A 18 -5.661 -2.157 7.529 1.00 0.00 N ATOM 226 CA CYS A 18 -5.755 -1.124 8.554 1.00 0.00 C ATOM 227 C CYS A 18 -6.105 0.226 7.935 1.00 0.00 C ATOM 228 O CYS A 18 -6.498 1.159 8.636 1.00 0.00 O ATOM 229 CB CYS A 18 -4.438 -1.019 9.324 1.00 0.00 C ATOM 230 SG CYS A 18 -3.040 -0.409 8.327 1.00 0.00 S ATOM 0 H CYS A 18 -4.707 -2.426 7.288 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.550 -1.404 9.245 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.580 -0.354 10.176 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.184 -2.001 9.724 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.957 -1.099 7.228 1.00 0.00 H new ATOM 235 N ARG A 19 -5.960 0.322 6.617 1.00 0.00 N ATOM 236 CA ARG A 19 -6.260 1.558 5.904 1.00 0.00 C ATOM 237 C ARG A 19 -5.447 2.721 6.466 1.00 0.00 C ATOM 238 O ARG A 19 -5.995 3.775 6.792 1.00 0.00 O ATOM 239 CB ARG A 19 -7.753 1.874 5.994 1.00 0.00 C ATOM 240 CG ARG A 19 -8.647 0.663 5.779 1.00 0.00 C ATOM 241 CD ARG A 19 -8.997 0.483 4.311 1.00 0.00 C ATOM 242 NE ARG A 19 -9.961 1.480 3.852 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.682 1.350 2.744 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.549 0.271 1.985 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.538 2.301 2.392 1.00 0.00 N ATOM 0 H ARG A 19 -5.637 -0.441 6.022 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.988 1.420 4.858 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.966 2.303 6.973 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.000 2.634 5.252 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.144 -0.232 6.147 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.562 0.777 6.361 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.090 0.553 3.711 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.406 -0.515 4.156 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.087 2.322 4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.892 -0.462 2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.104 0.174 1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.643 3.133 2.973 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.091 2.200 1.541 1.00 0.00 H new ATOM 259 N LYS A 20 -4.138 2.522 6.578 1.00 0.00 N ATOM 260 CA LYS A 20 -3.249 3.553 7.100 1.00 0.00 C ATOM 261 C LYS A 20 -2.326 4.080 6.007 1.00 0.00 C ATOM 262 O LYS A 20 -2.007 3.369 5.053 1.00 0.00 O ATOM 263 CB LYS A 20 -2.419 3.000 8.261 1.00 0.00 C ATOM 264 CG LYS A 20 -1.466 4.016 8.865 1.00 0.00 C ATOM 265 CD LYS A 20 -0.498 3.363 9.838 1.00 0.00 C ATOM 266 CE LYS A 20 0.246 4.401 10.664 1.00 0.00 C ATOM 267 NZ LYS A 20 -0.558 4.864 11.829 1.00 0.00 N ATOM 0 H LYS A 20 -3.669 1.655 6.314 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.863 4.378 7.461 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.092 2.639 9.038 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.847 2.141 7.911 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.907 4.509 8.070 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.036 4.789 9.381 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.044 2.692 10.501 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.218 2.754 9.287 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.186 3.978 11.017 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.497 5.254 10.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.016 5.571 12.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.444 5.291 11.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.776 4.054 12.444 1.00 0.00 H new ATOM 281 N THR A 21 -1.897 5.330 6.151 1.00 0.00 N ATOM 282 CA THR A 21 -1.010 5.951 5.176 1.00 0.00 C ATOM 283 C THR A 21 0.450 5.803 5.588 1.00 0.00 C ATOM 284 O THR A 21 0.753 5.526 6.749 1.00 0.00 O ATOM 285 CB THR A 21 -1.331 7.447 4.997 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.999 8.166 6.191 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.803 7.649 4.671 1.00 0.00 C ATOM 0 H THR A 21 -2.150 5.932 6.934 1.00 0.00 H new ATOM 0 HA THR A 21 -1.172 5.436 4.229 1.00 0.00 H new ATOM 0 HB THR A 21 -0.735 7.827 4.167 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.204 9.116 6.068 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.006 8.713 4.549 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.046 7.125 3.747 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.413 7.254 5.483 1.00 0.00 H new ATOM 295 N PHE A 22 1.353 5.989 4.631 1.00 0.00 N ATOM 296 CA PHE A 22 2.782 5.876 4.895 1.00 0.00 C ATOM 297 C PHE A 22 3.555 6.988 4.192 1.00 0.00 C ATOM 298 O PHE A 22 3.528 7.097 2.965 1.00 0.00 O ATOM 299 CB PHE A 22 3.300 4.511 4.437 1.00 0.00 C ATOM 300 CG PHE A 22 2.738 3.362 5.224 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.411 2.991 5.083 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.538 2.652 6.106 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.891 1.933 5.805 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.024 1.594 6.831 1.00 0.00 C ATOM 305 CZ PHE A 22 1.698 1.235 6.681 1.00 0.00 C ATOM 0 H PHE A 22 1.120 6.219 3.665 1.00 0.00 H new ATOM 0 HA PHE A 22 2.936 5.974 5.970 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.056 4.373 3.384 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.387 4.498 4.517 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.775 3.535 4.401 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.575 2.929 6.228 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.145 1.653 5.684 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.658 1.048 7.514 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.294 0.410 7.248 1.00 0.00 H new ATOM 315 N ILE A 23 4.242 7.811 4.977 1.00 0.00 N ATOM 316 CA ILE A 23 5.022 8.914 4.430 1.00 0.00 C ATOM 317 C ILE A 23 5.960 8.431 3.329 1.00 0.00 C ATOM 318 O ILE A 23 6.071 9.058 2.276 1.00 0.00 O ATOM 319 CB ILE A 23 5.851 9.613 5.524 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.932 10.164 6.616 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.692 10.728 4.920 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.624 10.356 7.948 1.00 0.00 C ATOM 0 H ILE A 23 4.274 7.735 5.994 1.00 0.00 H new ATOM 0 HA ILE A 23 4.311 9.627 4.012 1.00 0.00 H new ATOM 0 HB ILE A 23 6.522 8.881 5.974 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.523 11.119 6.287 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.090 9.485 6.748 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.272 11.212 5.705 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.369 10.310 4.174 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.039 11.461 4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.913 10.749 8.674 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.010 9.399 8.299 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.449 11.059 7.831 1.00 0.00 H new ATOM 334 N GLN A 24 6.631 7.311 3.579 1.00 0.00 N ATOM 335 CA GLN A 24 7.558 6.743 2.608 1.00 0.00 C ATOM 336 C GLN A 24 7.007 5.447 2.022 1.00 0.00 C ATOM 337 O GLN A 24 6.148 4.800 2.622 1.00 0.00 O ATOM 338 CB GLN A 24 8.918 6.485 3.259 1.00 0.00 C ATOM 339 CG GLN A 24 9.595 7.745 3.773 1.00 0.00 C ATOM 340 CD GLN A 24 11.015 7.495 4.242 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.560 6.407 4.055 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.623 8.504 4.854 1.00 0.00 N ATOM 0 H GLN A 24 6.550 6.779 4.446 1.00 0.00 H new ATOM 0 HA GLN A 24 7.682 7.462 1.798 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.789 5.788 4.087 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.572 6.001 2.534 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.604 8.496 2.983 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.011 8.156 4.597 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.133 9.389 4.988 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.580 8.394 5.190 1.00 0.00 H new ATOM 351 N ILE A 25 7.507 5.074 0.849 1.00 0.00 N ATOM 352 CA ILE A 25 7.065 3.855 0.184 1.00 0.00 C ATOM 353 C ILE A 25 7.751 2.627 0.773 1.00 0.00 C ATOM 354 O ILE A 25 7.303 1.498 0.577 1.00 0.00 O ATOM 355 CB ILE A 25 7.343 3.907 -1.330 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.824 2.638 -2.010 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.832 4.082 -1.590 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.654 2.781 -3.507 1.00 0.00 C ATOM 0 H ILE A 25 8.218 5.598 0.340 1.00 0.00 H new ATOM 0 HA ILE A 25 5.990 3.780 0.346 1.00 0.00 H new ATOM 0 HB ILE A 25 6.817 4.764 -1.751 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.514 1.819 -1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.866 2.365 -1.568 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.012 4.117 -2.664 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.174 5.011 -1.134 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.378 3.243 -1.158 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.283 1.844 -3.922 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.941 3.578 -3.718 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.615 3.024 -3.961 1.00 0.00 H new ATOM 370 N GLY A 26 8.841 2.856 1.499 1.00 0.00 N ATOM 371 CA GLY A 26 9.572 1.760 2.108 1.00 0.00 C ATOM 372 C GLY A 26 8.864 1.198 3.325 1.00 0.00 C ATOM 373 O GLY A 26 8.743 -0.018 3.475 1.00 0.00 O ATOM 0 H GLY A 26 9.231 3.782 1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.711 0.967 1.373 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.565 2.105 2.396 1.00 0.00 H new ATOM 377 N HIS A 27 8.398 2.084 4.199 1.00 0.00 N ATOM 378 CA HIS A 27 7.700 1.670 5.410 1.00 0.00 C ATOM 379 C HIS A 27 6.437 0.885 5.068 1.00 0.00 C ATOM 380 O HIS A 27 5.929 0.118 5.887 1.00 0.00 O ATOM 381 CB HIS A 27 7.342 2.889 6.261 1.00 0.00 C ATOM 382 CG HIS A 27 8.501 3.444 7.029 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.463 3.671 8.389 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.736 3.817 6.621 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.625 4.162 8.783 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.415 4.260 7.730 1.00 0.00 N ATOM 0 H HIS A 27 8.491 3.094 4.091 1.00 0.00 H new ATOM 0 HA HIS A 27 8.366 1.022 5.980 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.939 3.668 5.614 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.552 2.615 6.960 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.117 3.774 5.611 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.884 4.437 9.795 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.374 4.608 7.738 1.00 0.00 H new ATOM 394 N LEU A 28 5.935 1.081 3.854 1.00 0.00 N ATOM 395 CA LEU A 28 4.731 0.392 3.403 1.00 0.00 C ATOM 396 C LEU A 28 5.084 -0.888 2.654 1.00 0.00 C ATOM 397 O LEU A 28 4.418 -1.911 2.805 1.00 0.00 O ATOM 398 CB LEU A 28 3.900 1.310 2.504 1.00 0.00 C ATOM 399 CG LEU A 28 2.819 0.629 1.665 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.699 0.112 2.555 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.271 1.589 0.620 1.00 0.00 C ATOM 0 H LEU A 28 6.343 1.712 3.164 1.00 0.00 H new ATOM 0 HA LEU A 28 4.144 0.126 4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.424 2.065 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.577 1.836 1.831 1.00 0.00 H new ATOM 0 HG LEU A 28 3.268 -0.220 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.939 -0.370 1.940 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.102 -0.610 3.265 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.252 0.945 3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.503 1.087 0.032 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.839 2.458 1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.079 1.911 -0.038 1.00 0.00 H new ATOM 413 N ASN A 29 6.138 -0.824 1.847 1.00 0.00 N ATOM 414 CA ASN A 29 6.582 -1.979 1.075 1.00 0.00 C ATOM 415 C ASN A 29 6.675 -3.220 1.957 1.00 0.00 C ATOM 416 O ASN A 29 6.475 -4.341 1.491 1.00 0.00 O ATOM 417 CB ASN A 29 7.939 -1.695 0.428 1.00 0.00 C ATOM 418 CG ASN A 29 7.806 -1.075 -0.949 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.916 -1.435 -1.721 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.691 -0.137 -1.264 1.00 0.00 N ATOM 0 H ASN A 29 6.701 0.016 1.711 1.00 0.00 H new ATOM 0 HA ASN A 29 5.847 -2.166 0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.512 -1.026 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.503 -2.624 0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.650 0.317 -2.177 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.412 0.130 -0.593 1.00 0.00 H new ATOM 427 N GLN A 30 6.980 -3.009 3.234 1.00 0.00 N ATOM 428 CA GLN A 30 7.100 -4.111 4.181 1.00 0.00 C ATOM 429 C GLN A 30 5.800 -4.309 4.954 1.00 0.00 C ATOM 430 O GLN A 30 5.279 -5.422 5.038 1.00 0.00 O ATOM 431 CB GLN A 30 8.251 -3.851 5.155 1.00 0.00 C ATOM 432 CG GLN A 30 9.616 -3.819 4.488 1.00 0.00 C ATOM 433 CD GLN A 30 10.754 -3.789 5.490 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.537 -3.894 6.697 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.977 -3.643 4.993 1.00 0.00 N ATOM 0 H GLN A 30 7.148 -2.087 3.636 1.00 0.00 H new ATOM 0 HA GLN A 30 7.308 -5.020 3.617 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.080 -2.901 5.661 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.249 -4.625 5.922 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.724 -4.694 3.847 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.681 -2.942 3.844 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.111 -3.560 3.985 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.782 -3.614 5.619 1.00 0.00 H new ATOM 444 N HIS A 31 5.280 -3.223 5.516 1.00 0.00 N ATOM 445 CA HIS A 31 4.040 -3.277 6.282 1.00 0.00 C ATOM 446 C HIS A 31 2.951 -4.006 5.500 1.00 0.00 C ATOM 447 O HIS A 31 2.120 -4.707 6.079 1.00 0.00 O ATOM 448 CB HIS A 31 3.572 -1.865 6.635 1.00 0.00 C ATOM 449 CG HIS A 31 2.251 -1.831 7.342 1.00 0.00 C ATOM 450 ND1 HIS A 31 0.989 -1.945 6.865 1.00 0.00 N flip ATOM 451 CD2 HIS A 31 2.131 -1.660 8.704 1.00 0.00 C flip ATOM 452 CE1 HIS A 31 0.139 -1.844 7.939 1.00 0.00 C flip ATOM 453 NE2 HIS A 31 0.853 -1.673 9.037 1.00 0.00 N flip ATOM 0 H HIS A 31 5.698 -2.295 5.455 1.00 0.00 H new ATOM 0 HA HIS A 31 4.233 -3.828 7.202 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.324 -1.388 7.264 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.501 -1.275 5.721 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.954 -1.535 9.392 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.939 -1.896 7.893 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.481 -1.569 9.981 1.00 0.00 H new