USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 164:sc= -0.457 USER MOD Set 1.2: A 18 CYS SG : rot -86:sc= 0.165 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.18 K(o=-7.4,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.91! C(o=-7.4!,f=-8.1!) USER MOD Set 2.1: A 24 GLN : amide:sc= 0 X(o=-0.23,f=-0.42) USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 27 HIS :FLIP no HD1:sc= -0.232 F(o=-0.84,f=-0.23) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0945) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.00499 K(o=-0.005,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -3.41 K(o=-3.4,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.446 -10.570 1.475 1.00 0.00 N ATOM 103 CA LYS A 11 -6.890 -9.229 1.113 1.00 0.00 C ATOM 104 C LYS A 11 -6.415 -8.858 -0.288 1.00 0.00 C ATOM 105 O LYS A 11 -5.254 -9.056 -0.648 1.00 0.00 O ATOM 106 CB LYS A 11 -6.371 -8.207 2.127 1.00 0.00 C ATOM 107 CG LYS A 11 -7.289 -7.011 2.310 1.00 0.00 C ATOM 108 CD LYS A 11 -7.194 -6.445 3.717 1.00 0.00 C ATOM 109 CE LYS A 11 -7.952 -7.306 4.716 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.415 -7.027 4.690 1.00 0.00 N ATOM 0 HA LYS A 11 -7.980 -9.219 1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.234 -8.700 3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.390 -7.856 1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.029 -6.238 1.587 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.318 -7.306 2.104 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.147 -6.378 4.013 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.595 -5.431 3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.779 -8.359 4.493 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.565 -7.125 5.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.913 -7.733 5.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.594 -6.077 5.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.760 -7.076 3.710 1.00 0.00 H new ATOM 124 N PRO A 12 -7.330 -8.305 -1.097 1.00 0.00 N ATOM 125 CA PRO A 12 -7.027 -7.893 -2.471 1.00 0.00 C ATOM 126 C PRO A 12 -6.106 -6.678 -2.521 1.00 0.00 C ATOM 127 O PRO A 12 -5.759 -6.195 -3.599 1.00 0.00 O ATOM 128 CB PRO A 12 -8.401 -7.547 -3.049 1.00 0.00 C ATOM 129 CG PRO A 12 -9.230 -7.184 -1.865 1.00 0.00 C ATOM 130 CD PRO A 12 -8.732 -8.040 -0.734 1.00 0.00 C ATOM 0 HA PRO A 12 -6.501 -8.671 -3.024 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.336 -6.720 -3.756 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.828 -8.393 -3.587 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.128 -6.125 -1.627 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.287 -7.368 -2.057 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.808 -7.525 0.223 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.305 -8.963 -0.646 1.00 0.00 H new ATOM 138 N TYR A 13 -5.714 -6.190 -1.350 1.00 0.00 N ATOM 139 CA TYR A 13 -4.835 -5.030 -1.261 1.00 0.00 C ATOM 140 C TYR A 13 -3.557 -5.373 -0.501 1.00 0.00 C ATOM 141 O TYR A 13 -3.600 -5.783 0.659 1.00 0.00 O ATOM 142 CB TYR A 13 -5.555 -3.870 -0.572 1.00 0.00 C ATOM 143 CG TYR A 13 -6.531 -3.144 -1.471 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.517 -3.838 -2.162 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.469 -1.765 -1.627 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.410 -3.179 -2.985 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.359 -1.098 -2.446 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.327 -1.809 -3.124 1.00 0.00 C ATOM 149 OH TYR A 13 -9.216 -1.150 -3.941 1.00 0.00 O ATOM 0 H TYR A 13 -5.991 -6.579 -0.449 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.566 -4.731 -2.274 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.090 -4.251 0.298 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.814 -3.160 -0.205 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.586 -4.910 -2.054 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.712 -1.205 -1.099 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.169 -3.734 -3.517 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.297 -0.025 -2.555 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.022 -0.189 -3.928 1.00 0.00 H new ATOM 159 N LYS A 14 -2.418 -5.200 -1.164 1.00 0.00 N ATOM 160 CA LYS A 14 -1.126 -5.487 -0.554 1.00 0.00 C ATOM 161 C LYS A 14 -0.072 -4.484 -1.012 1.00 0.00 C ATOM 162 O LYS A 14 -0.128 -3.978 -2.133 1.00 0.00 O ATOM 163 CB LYS A 14 -0.678 -6.908 -0.905 1.00 0.00 C ATOM 164 CG LYS A 14 0.645 -7.302 -0.272 1.00 0.00 C ATOM 165 CD LYS A 14 0.442 -7.954 1.086 1.00 0.00 C ATOM 166 CE LYS A 14 1.646 -8.793 1.487 1.00 0.00 C ATOM 167 NZ LYS A 14 1.406 -9.535 2.756 1.00 0.00 N ATOM 0 H LYS A 14 -2.364 -4.862 -2.125 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.237 -5.403 0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.447 -7.612 -0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.594 -6.996 -1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.174 -7.990 -0.931 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.274 -6.419 -0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.267 -7.184 1.838 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.448 -8.582 1.060 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.877 -9.500 0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.517 -8.147 1.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.249 -10.095 2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.210 -8.859 3.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.591 -10.170 2.638 1.00 0.00 H new ATOM 181 N CYS A 15 0.887 -4.200 -0.138 1.00 0.00 N ATOM 182 CA CYS A 15 1.955 -3.258 -0.452 1.00 0.00 C ATOM 183 C CYS A 15 3.089 -3.951 -1.201 1.00 0.00 C ATOM 184 O CYS A 15 3.490 -5.060 -0.852 1.00 0.00 O ATOM 185 CB CYS A 15 2.491 -2.617 0.829 1.00 0.00 C ATOM 186 SG CYS A 15 3.837 -1.421 0.555 1.00 0.00 S ATOM 0 H CYS A 15 0.947 -4.609 0.794 1.00 0.00 H new ATOM 0 HA CYS A 15 1.542 -2.480 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.671 -2.114 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.848 -3.403 1.494 1.00 0.00 H new ATOM 0 HG CYS A 15 3.992 -0.691 1.619 1.00 0.00 H new ATOM 191 N ASN A 16 3.603 -3.287 -2.232 1.00 0.00 N ATOM 192 CA ASN A 16 4.691 -3.839 -3.031 1.00 0.00 C ATOM 193 C ASN A 16 6.046 -3.430 -2.461 1.00 0.00 C ATOM 194 O ASN A 16 7.064 -4.062 -2.740 1.00 0.00 O ATOM 195 CB ASN A 16 4.574 -3.371 -4.483 1.00 0.00 C ATOM 196 CG ASN A 16 5.529 -4.103 -5.405 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.922 -5.239 -5.136 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.909 -3.454 -6.499 1.00 0.00 N ATOM 0 H ASN A 16 3.283 -2.366 -2.533 1.00 0.00 H new ATOM 0 HA ASN A 16 4.616 -4.926 -3.000 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.552 -3.522 -4.829 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.773 -2.301 -4.534 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.552 -3.896 -7.157 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.558 -2.514 -6.682 1.00 0.00 H new ATOM 205 N GLU A 17 6.049 -2.369 -1.660 1.00 0.00 N ATOM 206 CA GLU A 17 7.278 -1.876 -1.051 1.00 0.00 C ATOM 207 C GLU A 17 7.816 -2.872 -0.028 1.00 0.00 C ATOM 208 O GLU A 17 8.945 -3.351 -0.144 1.00 0.00 O ATOM 209 CB GLU A 17 7.035 -0.521 -0.381 1.00 0.00 C ATOM 210 CG GLU A 17 6.505 0.540 -1.330 1.00 0.00 C ATOM 211 CD GLU A 17 7.583 1.107 -2.233 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.383 0.315 -2.772 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.626 2.344 -2.400 1.00 0.00 O ATOM 0 H GLU A 17 5.214 -1.835 -1.418 1.00 0.00 H new ATOM 0 HA GLU A 17 8.020 -1.755 -1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.327 -0.651 0.437 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.969 -0.170 0.059 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.712 0.111 -1.943 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.058 1.349 -0.752 1.00 0.00 H new ATOM 220 N CYS A 18 7.001 -3.179 0.976 1.00 0.00 N ATOM 221 CA CYS A 18 7.393 -4.116 2.021 1.00 0.00 C ATOM 222 C CYS A 18 6.522 -5.368 1.983 1.00 0.00 C ATOM 223 O CYS A 18 7.027 -6.490 1.994 1.00 0.00 O ATOM 224 CB CYS A 18 7.291 -3.452 3.396 1.00 0.00 C ATOM 225 SG CYS A 18 5.650 -2.750 3.762 1.00 0.00 S ATOM 0 H CYS A 18 6.064 -2.792 1.087 1.00 0.00 H new ATOM 0 HA CYS A 18 8.428 -4.408 1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.539 -4.187 4.162 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.036 -2.659 3.461 1.00 0.00 H new ATOM 0 HG CYS A 18 5.578 -1.543 3.284 1.00 0.00 H new ATOM 230 N GLY A 19 5.208 -5.168 1.938 1.00 0.00 N ATOM 231 CA GLY A 19 4.287 -6.289 1.899 1.00 0.00 C ATOM 232 C GLY A 19 3.333 -6.297 3.077 1.00 0.00 C ATOM 233 O GLY A 19 3.595 -6.939 4.094 1.00 0.00 O ATOM 0 H GLY A 19 4.765 -4.249 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.715 -6.253 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.853 -7.220 1.888 1.00 0.00 H new ATOM 237 N LYS A 20 2.223 -5.580 2.942 1.00 0.00 N ATOM 238 CA LYS A 20 1.226 -5.505 4.003 1.00 0.00 C ATOM 239 C LYS A 20 -0.168 -5.280 3.426 1.00 0.00 C ATOM 240 O LYS A 20 -0.338 -4.532 2.463 1.00 0.00 O ATOM 241 CB LYS A 20 1.573 -4.379 4.980 1.00 0.00 C ATOM 242 CG LYS A 20 2.562 -4.791 6.057 1.00 0.00 C ATOM 243 CD LYS A 20 3.076 -3.589 6.830 1.00 0.00 C ATOM 244 CE LYS A 20 1.998 -2.998 7.726 1.00 0.00 C ATOM 245 NZ LYS A 20 1.954 -3.667 9.055 1.00 0.00 N ATOM 0 H LYS A 20 1.991 -5.042 2.107 1.00 0.00 H new ATOM 0 HA LYS A 20 1.230 -6.455 4.537 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.986 -3.539 4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.657 -4.026 5.455 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.084 -5.489 6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.400 -5.317 5.601 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.932 -3.884 7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.427 -2.829 6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.182 -1.932 7.862 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.028 -3.094 7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.207 -3.236 9.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.753 -4.679 8.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.872 -3.554 9.531 1.00 0.00 H new ATOM 259 N VAL A 21 -1.163 -5.930 4.021 1.00 0.00 N ATOM 260 CA VAL A 21 -2.542 -5.799 3.567 1.00 0.00 C ATOM 261 C VAL A 21 -3.311 -4.803 4.427 1.00 0.00 C ATOM 262 O VAL A 21 -2.987 -4.597 5.597 1.00 0.00 O ATOM 263 CB VAL A 21 -3.273 -7.154 3.592 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.607 -8.137 2.641 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.312 -7.712 5.006 1.00 0.00 C ATOM 0 H VAL A 21 -1.039 -6.553 4.819 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.504 -5.435 2.540 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.299 -7.000 3.258 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.137 -9.089 2.672 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.636 -7.738 1.627 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.570 -8.289 2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.832 -8.670 5.005 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.294 -7.852 5.370 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.838 -7.014 5.658 1.00 0.00 H new ATOM 275 N PHE A 22 -4.333 -4.188 3.841 1.00 0.00 N ATOM 276 CA PHE A 22 -5.149 -3.212 4.554 1.00 0.00 C ATOM 277 C PHE A 22 -6.611 -3.313 4.130 1.00 0.00 C ATOM 278 O PHE A 22 -6.917 -3.507 2.953 1.00 0.00 O ATOM 279 CB PHE A 22 -4.629 -1.796 4.299 1.00 0.00 C ATOM 280 CG PHE A 22 -3.181 -1.616 4.656 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.186 -1.903 3.734 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.815 -1.160 5.911 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.853 -1.738 4.060 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.483 -0.993 6.243 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.501 -1.282 5.316 1.00 0.00 C ATOM 0 H PHE A 22 -4.616 -4.348 2.874 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.082 -3.429 5.620 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.769 -1.550 3.246 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.227 -1.089 4.874 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.455 -2.259 2.751 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.579 -0.932 6.639 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.087 -1.965 3.333 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.211 -0.637 7.226 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.540 -1.152 5.572 1.00 0.00 H new ATOM 295 N THR A 23 -7.513 -3.181 5.099 1.00 0.00 N ATOM 296 CA THR A 23 -8.943 -3.259 4.828 1.00 0.00 C ATOM 297 C THR A 23 -9.424 -2.033 4.060 1.00 0.00 C ATOM 298 O THR A 23 -10.233 -2.145 3.139 1.00 0.00 O ATOM 299 CB THR A 23 -9.755 -3.386 6.130 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.152 -3.477 5.829 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.505 -2.195 7.043 1.00 0.00 C ATOM 0 H THR A 23 -7.278 -3.020 6.078 1.00 0.00 H new ATOM 0 HA THR A 23 -9.102 -4.150 4.221 1.00 0.00 H new ATOM 0 HB THR A 23 -9.434 -4.292 6.645 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.661 -3.559 6.662 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.090 -2.308 7.956 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.446 -2.145 7.294 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.801 -1.278 6.534 1.00 0.00 H new ATOM 309 N GLN A 24 -8.922 -0.864 4.445 1.00 0.00 N ATOM 310 CA GLN A 24 -9.302 0.382 3.791 1.00 0.00 C ATOM 311 C GLN A 24 -8.219 0.840 2.819 1.00 0.00 C ATOM 312 O GLN A 24 -7.070 1.046 3.208 1.00 0.00 O ATOM 313 CB GLN A 24 -9.562 1.471 4.833 1.00 0.00 C ATOM 314 CG GLN A 24 -10.883 1.308 5.568 1.00 0.00 C ATOM 315 CD GLN A 24 -11.362 2.600 6.199 1.00 0.00 C ATOM 316 OE1 GLN A 24 -10.561 3.419 6.651 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.676 2.790 6.233 1.00 0.00 N ATOM 0 H GLN A 24 -8.252 -0.754 5.206 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.217 0.202 3.227 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.749 1.469 5.559 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.547 2.444 4.341 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.640 0.946 4.872 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.772 0.549 6.342 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.303 2.085 5.847 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.058 3.641 6.645 1.00 0.00 H new ATOM 326 N ASN A 25 -8.594 0.996 1.554 1.00 0.00 N ATOM 327 CA ASN A 25 -7.654 1.428 0.526 1.00 0.00 C ATOM 328 C ASN A 25 -6.881 2.662 0.980 1.00 0.00 C ATOM 329 O ASN A 25 -5.720 2.849 0.616 1.00 0.00 O ATOM 330 CB ASN A 25 -8.395 1.728 -0.779 1.00 0.00 C ATOM 331 CG ASN A 25 -7.465 2.213 -1.874 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.244 2.199 -1.718 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.040 2.647 -2.989 1.00 0.00 N ATOM 0 H ASN A 25 -9.542 0.830 1.216 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.944 0.619 0.355 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.910 0.829 -1.116 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.159 2.483 -0.594 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.465 2.987 -3.760 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.056 2.640 -3.075 1.00 0.00 H new ATOM 340 N SER A 26 -7.533 3.502 1.777 1.00 0.00 N ATOM 341 CA SER A 26 -6.909 4.721 2.279 1.00 0.00 C ATOM 342 C SER A 26 -5.719 4.392 3.176 1.00 0.00 C ATOM 343 O SER A 26 -4.725 5.118 3.199 1.00 0.00 O ATOM 344 CB SER A 26 -7.928 5.560 3.052 1.00 0.00 C ATOM 345 OG SER A 26 -8.316 4.914 4.252 1.00 0.00 O ATOM 0 H SER A 26 -8.494 3.361 2.089 1.00 0.00 H new ATOM 0 HA SER A 26 -6.550 5.295 1.424 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.500 6.536 3.283 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.806 5.736 2.430 1.00 0.00 H new ATOM 0 HG SER A 26 -8.966 5.472 4.728 1.00 0.00 H new ATOM 351 N HIS A 27 -5.829 3.292 3.914 1.00 0.00 N ATOM 352 CA HIS A 27 -4.763 2.865 4.813 1.00 0.00 C ATOM 353 C HIS A 27 -3.505 2.502 4.030 1.00 0.00 C ATOM 354 O HIS A 27 -2.392 2.852 4.426 1.00 0.00 O ATOM 355 CB HIS A 27 -5.220 1.669 5.650 1.00 0.00 C ATOM 356 CG HIS A 27 -5.985 2.055 6.878 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.105 2.801 7.026 1.00 0.00 N flip ATOM 358 CD2 HIS A 27 -5.614 1.667 8.148 1.00 0.00 C flip ATOM 359 CE1 HIS A 27 -7.389 2.848 8.369 1.00 0.00 C flip ATOM 360 NE2 HIS A 27 -6.474 2.155 9.024 1.00 0.00 N flip ATOM 0 H HIS A 27 -6.645 2.680 3.907 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.529 3.696 5.479 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.842 1.021 5.033 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.347 1.087 5.944 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.755 1.059 8.389 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.224 3.367 8.817 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.438 2.020 10.034 1.00 0.00 H new ATOM 368 N LEU A 28 -3.688 1.797 2.919 1.00 0.00 N ATOM 369 CA LEU A 28 -2.568 1.385 2.081 1.00 0.00 C ATOM 370 C LEU A 28 -1.930 2.589 1.395 1.00 0.00 C ATOM 371 O LEU A 28 -0.762 2.901 1.626 1.00 0.00 O ATOM 372 CB LEU A 28 -3.035 0.374 1.032 1.00 0.00 C ATOM 373 CG LEU A 28 -2.089 0.145 -0.147 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.745 -0.373 0.340 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.706 -0.823 -1.146 1.00 0.00 C ATOM 0 H LEU A 28 -4.602 1.499 2.578 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.820 0.916 2.721 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.204 -0.582 1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.997 0.704 0.641 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.927 1.099 -0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.085 -0.530 -0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.297 0.356 1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.888 -1.316 0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.019 -0.974 -1.978 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.898 -1.778 -0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.644 -0.412 -1.520 1.00 0.00 H new ATOM 387 N VAL A 29 -2.706 3.263 0.552 1.00 0.00 N ATOM 388 CA VAL A 29 -2.218 4.435 -0.165 1.00 0.00 C ATOM 389 C VAL A 29 -1.359 5.314 0.737 1.00 0.00 C ATOM 390 O VAL A 29 -0.325 5.831 0.315 1.00 0.00 O ATOM 391 CB VAL A 29 -3.381 5.275 -0.725 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.856 6.535 -1.397 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.215 4.451 -1.695 1.00 0.00 C ATOM 0 H VAL A 29 -3.675 3.017 0.349 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.612 4.069 -0.994 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.021 5.575 0.105 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.693 7.115 -1.786 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.307 7.133 -0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.192 6.261 -2.217 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.032 5.060 -2.081 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.588 4.119 -2.522 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.623 3.583 -1.177 1.00 0.00 H new ATOM 403 N ARG A 30 -1.795 5.478 1.982 1.00 0.00 N ATOM 404 CA ARG A 30 -1.066 6.294 2.945 1.00 0.00 C ATOM 405 C ARG A 30 0.102 5.516 3.545 1.00 0.00 C ATOM 406 O ARG A 30 1.180 6.067 3.767 1.00 0.00 O ATOM 407 CB ARG A 30 -2.003 6.767 4.058 1.00 0.00 C ATOM 408 CG ARG A 30 -1.440 7.913 4.883 1.00 0.00 C ATOM 409 CD ARG A 30 -0.440 7.418 5.915 1.00 0.00 C ATOM 410 NE ARG A 30 -0.340 8.321 7.058 1.00 0.00 N ATOM 411 CZ ARG A 30 0.525 8.156 8.052 1.00 0.00 C ATOM 412 NH1 ARG A 30 1.361 7.127 8.044 1.00 0.00 N ATOM 413 NH2 ARG A 30 0.555 9.021 9.058 1.00 0.00 N ATOM 0 H ARG A 30 -2.649 5.057 2.347 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.669 7.163 2.420 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.949 7.079 3.616 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.221 5.928 4.719 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.957 8.634 4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.254 8.435 5.385 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.736 6.428 6.261 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.540 7.313 5.449 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.969 9.123 7.095 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.341 6.460 7.273 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.024 7.003 8.809 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.087 9.814 9.068 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.220 8.893 9.821 1.00 0.00 H new ATOM 427 N HIS A 31 -0.122 4.232 3.806 1.00 0.00 N ATOM 428 CA HIS A 31 0.911 3.378 4.381 1.00 0.00 C ATOM 429 C HIS A 31 2.207 3.480 3.582 1.00 0.00 C ATOM 430 O HIS A 31 3.258 3.816 4.127 1.00 0.00 O ATOM 431 CB HIS A 31 0.437 1.925 4.421 1.00 0.00 C ATOM 432 CG HIS A 31 1.548 0.928 4.300 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.242 0.438 5.387 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.084 0.328 3.212 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.158 -0.419 4.972 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.083 -0.504 3.656 1.00 0.00 N ATOM 0 H HIS A 31 -1.009 3.760 3.629 1.00 0.00 H new ATOM 0 HA HIS A 31 1.104 3.718 5.399 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.096 1.751 5.356 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.276 1.762 3.613 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.074 0.697 6.359 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.783 0.476 2.186 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.850 -0.958 5.602 1.00 0.00 H new ATOM 444 N ARG A 32 2.124 3.187 2.288 1.00 0.00 N ATOM 445 CA ARG A 32 3.290 3.244 1.415 1.00 0.00 C ATOM 446 C ARG A 32 4.130 4.484 1.710 1.00 0.00 C ATOM 447 O ARG A 32 5.358 4.437 1.671 1.00 0.00 O ATOM 448 CB ARG A 32 2.856 3.246 -0.052 1.00 0.00 C ATOM 449 CG ARG A 32 1.689 4.177 -0.340 1.00 0.00 C ATOM 450 CD ARG A 32 1.108 3.930 -1.724 1.00 0.00 C ATOM 451 NE ARG A 32 2.005 4.385 -2.783 1.00 0.00 N ATOM 452 CZ ARG A 32 1.627 4.548 -4.046 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.376 4.295 -4.405 1.00 0.00 N ATOM 454 NH2 ARG A 32 2.501 4.966 -4.953 1.00 0.00 N ATOM 0 H ARG A 32 1.261 2.908 1.821 1.00 0.00 H new ATOM 0 HA ARG A 32 3.899 2.360 1.605 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.704 3.537 -0.673 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.581 2.232 -0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.913 4.034 0.412 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.020 5.212 -0.263 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.910 2.866 -1.849 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.151 4.445 -1.813 1.00 0.00 H new ATOM 0 HE ARG A 32 2.974 4.589 -2.540 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.299 3.974 -3.711 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.089 4.421 -5.375 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.464 5.162 -4.681 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.210 5.091 -5.922 1.00 0.00 H new ATOM 468 N GLY A 33 3.457 5.592 2.006 1.00 0.00 N ATOM 469 CA GLY A 33 4.157 6.828 2.302 1.00 0.00 C ATOM 470 C GLY A 33 5.362 6.612 3.195 1.00 0.00 C ATOM 471 O GLY A 33 6.393 7.264 3.026 1.00 0.00 O ATOM 0 H GLY A 33 2.440 5.655 2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.478 7.292 1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.471 7.524 2.785 1.00 0.00 H new ATOM 475 N ILE A 34 5.234 5.695 4.148 1.00 0.00 N ATOM 476 CA ILE A 34 6.321 5.396 5.071 1.00 0.00 C ATOM 477 C ILE A 34 7.630 5.165 4.323 1.00 0.00 C ATOM 478 O ILE A 34 8.696 5.590 4.768 1.00 0.00 O ATOM 479 CB ILE A 34 6.007 4.155 5.928 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.043 2.891 5.066 1.00 0.00 C ATOM 481 CG2 ILE A 34 4.651 4.305 6.601 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.818 1.618 5.852 1.00 0.00 C ATOM 0 H ILE A 34 4.388 5.146 4.301 1.00 0.00 H new ATOM 0 HA ILE A 34 6.427 6.262 5.725 1.00 0.00 H new ATOM 0 HB ILE A 34 6.768 4.065 6.704 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.282 2.969 4.290 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.008 2.832 4.562 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.444 3.420 7.203 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.659 5.186 7.242 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.878 4.416 5.841 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.857 0.762 5.178 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.594 1.517 6.611 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.841 1.656 6.334 1.00 0.00 H new ATOM 494 N HIS A 35 7.541 4.490 3.181 1.00 0.00 N ATOM 495 CA HIS A 35 8.718 4.204 2.368 1.00 0.00 C ATOM 496 C HIS A 35 9.174 5.451 1.616 1.00 0.00 C ATOM 497 O HIS A 35 10.349 5.818 1.656 1.00 0.00 O ATOM 498 CB HIS A 35 8.418 3.079 1.377 1.00 0.00 C ATOM 499 CG HIS A 35 7.750 1.893 2.002 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.369 1.082 2.929 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.507 1.385 1.830 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.537 0.124 3.299 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.400 0.286 2.647 1.00 0.00 N ATOM 0 H HIS A 35 6.666 4.131 2.798 1.00 0.00 H new ATOM 0 HA HIS A 35 9.521 3.888 3.034 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.782 3.467 0.581 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.350 2.758 0.912 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.321 1.202 3.275 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.742 1.772 1.173 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.751 -0.658 4.013 1.00 0.00 H new