USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 26 ASN : amide:sc= -6.46! C(o=-7.4!,f=-11!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.978 USER MOD Single : A 15 ASN : amide:sc= -1.94 K(o=-1.9,f=-3!) USER MOD Single : A 16 LYS NZ :NH3+ 155:sc= -0.0808 (180deg=-0.514) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.367 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 0:sc= -0.0849 USER MOD Single : A 32 SER OG : rot 36:sc= 0.231 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 6.112 -0.773 -1.498 1.00 0.00 N ATOM 111 CA ILE A 11 6.631 -0.548 -0.155 1.00 0.00 C ATOM 112 C ILE A 11 5.830 0.530 0.570 1.00 0.00 C ATOM 113 O ILE A 11 6.150 0.902 1.698 1.00 0.00 O ATOM 114 CB ILE A 11 8.114 -0.135 -0.185 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.896 -1.033 -1.145 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.711 -0.197 1.212 1.00 0.00 C ATOM 117 CD1 ILE A 11 10.088 -0.350 -1.777 1.00 0.00 C ATOM 0 HA ILE A 11 6.536 -1.492 0.381 1.00 0.00 H new ATOM 0 HB ILE A 11 8.182 0.893 -0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.238 -1.917 -0.606 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.226 -1.379 -1.932 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.760 0.098 1.173 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.168 0.481 1.870 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.634 -1.214 1.596 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.594 -1.047 -2.445 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.752 0.518 -2.344 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.778 -0.028 -0.997 1.00 0.00 H new ATOM 129 N TRP A 12 4.786 1.024 -0.086 1.00 0.00 N ATOM 130 CA TRP A 12 3.938 2.058 0.496 1.00 0.00 C ATOM 131 C TRP A 12 2.988 1.463 1.531 1.00 0.00 C ATOM 132 O TRP A 12 2.720 0.261 1.523 1.00 0.00 O ATOM 133 CB TRP A 12 3.139 2.768 -0.597 1.00 0.00 C ATOM 134 CG TRP A 12 3.990 3.606 -1.504 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.859 3.159 -2.458 1.00 0.00 C ATOM 136 CD2 TRP A 12 4.054 5.036 -1.538 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.459 4.225 -3.083 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.982 5.387 -2.539 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.418 6.054 -0.823 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.288 6.712 -2.838 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.722 7.368 -1.122 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.649 7.688 -2.123 1.00 0.00 C ATOM 0 H TRP A 12 4.507 0.726 -1.020 1.00 0.00 H new ATOM 0 HA TRP A 12 4.582 2.783 0.994 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.610 2.024 -1.192 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.383 3.401 -0.132 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.047 2.120 -2.687 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.149 4.161 -3.832 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.701 5.818 -0.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 6.004 6.961 -3.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.237 8.163 -0.575 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.863 8.725 -2.334 1.00 0.00 H new ATOM 153 N VAL A 13 2.482 2.311 2.421 1.00 0.00 N ATOM 154 CA VAL A 13 1.560 1.869 3.460 1.00 0.00 C ATOM 155 C VAL A 13 0.156 2.410 3.216 1.00 0.00 C ATOM 156 O VAL A 13 -0.013 3.524 2.723 1.00 0.00 O ATOM 157 CB VAL A 13 2.035 2.313 4.856 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.274 1.567 5.941 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.534 2.100 5.002 1.00 0.00 C ATOM 0 H VAL A 13 2.695 3.308 2.443 1.00 0.00 H new ATOM 0 HA VAL A 13 1.537 0.780 3.421 1.00 0.00 H new ATOM 0 HB VAL A 13 1.830 3.378 4.968 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.623 1.894 6.921 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.208 1.776 5.847 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.444 0.496 5.834 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.852 2.419 5.995 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.766 1.043 4.869 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.060 2.685 4.247 1.00 0.00 H new ATOM 169 N GLU A 14 -0.848 1.611 3.566 1.00 0.00 N ATOM 170 CA GLU A 14 -2.239 2.011 3.384 1.00 0.00 C ATOM 171 C GLU A 14 -2.750 2.772 4.604 1.00 0.00 C ATOM 172 O GLU A 14 -2.706 2.269 5.726 1.00 0.00 O ATOM 173 CB GLU A 14 -3.117 0.783 3.130 1.00 0.00 C ATOM 174 CG GLU A 14 -4.501 1.123 2.607 1.00 0.00 C ATOM 175 CD GLU A 14 -5.135 -0.025 1.844 1.00 0.00 C ATOM 176 OE1 GLU A 14 -4.671 -0.319 0.723 1.00 0.00 O ATOM 177 OE2 GLU A 14 -6.093 -0.628 2.369 1.00 0.00 O ATOM 0 H GLU A 14 -0.725 0.685 3.976 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.291 2.671 2.518 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.617 0.131 2.414 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.217 0.220 4.058 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.144 1.398 3.443 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.435 1.995 1.956 1.00 0.00 H new ATOM 184 N ASN A 15 -3.234 3.989 4.375 1.00 0.00 N ATOM 185 CA ASN A 15 -3.753 4.821 5.454 1.00 0.00 C ATOM 186 C ASN A 15 -4.947 5.644 4.981 1.00 0.00 C ATOM 187 O ASN A 15 -5.326 5.593 3.810 1.00 0.00 O ATOM 188 CB ASN A 15 -2.658 5.748 5.984 1.00 0.00 C ATOM 189 CG ASN A 15 -1.393 4.997 6.354 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.449 3.932 6.969 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.245 5.550 5.980 1.00 0.00 N ATOM 0 H ASN A 15 -3.277 4.420 3.452 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.083 4.164 6.258 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.424 6.498 5.229 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.030 6.282 6.859 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.638 5.090 6.201 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.247 6.434 5.472 1.00 0.00 H new ATOM 198 N LYS A 16 -5.536 6.404 5.898 1.00 0.00 N ATOM 199 CA LYS A 16 -6.686 7.241 5.576 1.00 0.00 C ATOM 200 C LYS A 16 -6.595 8.588 6.287 1.00 0.00 C ATOM 201 O LYS A 16 -6.543 8.650 7.516 1.00 0.00 O ATOM 202 CB LYS A 16 -7.985 6.532 5.968 1.00 0.00 C ATOM 203 CG LYS A 16 -9.233 7.347 5.677 1.00 0.00 C ATOM 204 CD LYS A 16 -9.863 6.948 4.353 1.00 0.00 C ATOM 205 CE LYS A 16 -10.918 5.869 4.540 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.083 6.362 5.328 1.00 0.00 N ATOM 0 H LYS A 16 -5.236 6.458 6.871 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.686 7.417 4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.047 5.584 5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.954 6.297 7.032 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.955 7.208 6.481 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.980 8.407 5.656 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.315 7.823 3.886 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.089 6.588 3.675 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.260 5.522 3.565 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.474 5.011 5.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.925 5.800 5.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.880 6.269 6.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.258 7.362 5.100 1.00 0.00 H new ATOM 220 N THR A 17 -6.577 9.663 5.507 1.00 0.00 N ATOM 221 CA THR A 17 -6.492 11.009 6.062 1.00 0.00 C ATOM 222 C THR A 17 -7.562 11.232 7.125 1.00 0.00 C ATOM 223 O THR A 17 -8.589 10.556 7.158 1.00 0.00 O ATOM 224 CB THR A 17 -6.641 12.079 4.965 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.016 12.461 4.837 1.00 0.00 O ATOM 226 CG2 THR A 17 -6.128 11.562 3.630 1.00 0.00 C ATOM 0 H THR A 17 -6.620 9.629 4.488 1.00 0.00 H new ATOM 0 HA THR A 17 -5.506 11.103 6.517 1.00 0.00 H new ATOM 0 HB THR A 17 -6.047 12.947 5.253 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.102 13.143 4.139 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.244 12.336 2.871 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.074 11.299 3.722 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.698 10.680 3.338 1.00 0.00 H new ATOM 234 N PRO A 18 -7.318 12.207 8.015 1.00 0.00 N ATOM 235 CA PRO A 18 -8.250 12.543 9.095 1.00 0.00 C ATOM 236 C PRO A 18 -9.524 13.202 8.576 1.00 0.00 C ATOM 237 O PRO A 18 -10.353 13.671 9.356 1.00 0.00 O ATOM 238 CB PRO A 18 -7.454 13.525 9.957 1.00 0.00 C ATOM 239 CG PRO A 18 -6.462 14.130 9.025 1.00 0.00 C ATOM 240 CD PRO A 18 -6.114 13.053 8.035 1.00 0.00 C ATOM 0 HA PRO A 18 -8.587 11.657 9.634 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.103 14.285 10.393 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.960 13.015 10.784 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.880 15.002 8.522 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.576 14.467 9.563 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.897 13.467 7.050 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.233 12.491 8.345 1.00 0.00 H new ATOM 248 N ASP A 19 -9.674 13.232 7.256 1.00 0.00 N ATOM 249 CA ASP A 19 -10.848 13.833 6.634 1.00 0.00 C ATOM 250 C ASP A 19 -11.772 12.758 6.067 1.00 0.00 C ATOM 251 O ASP A 19 -12.978 12.963 5.945 1.00 0.00 O ATOM 252 CB ASP A 19 -10.427 14.797 5.526 1.00 0.00 C ATOM 253 CG ASP A 19 -9.491 15.880 6.025 1.00 0.00 C ATOM 254 OD1 ASP A 19 -9.953 16.766 6.773 1.00 0.00 O ATOM 255 OD2 ASP A 19 -8.295 15.839 5.668 1.00 0.00 O ATOM 0 H ASP A 19 -8.998 12.847 6.597 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.391 14.387 7.399 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.938 14.238 4.728 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.315 15.259 5.094 1.00 0.00 H new ATOM 260 N GLY A 20 -11.194 11.611 5.720 1.00 0.00 N ATOM 261 CA GLY A 20 -11.979 10.522 5.169 1.00 0.00 C ATOM 262 C GLY A 20 -11.550 10.152 3.764 1.00 0.00 C ATOM 263 O GLY A 20 -12.385 9.981 2.875 1.00 0.00 O ATOM 0 H GLY A 20 -10.197 11.417 5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.888 9.649 5.815 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.032 10.804 5.162 1.00 0.00 H new ATOM 267 N LYS A 21 -10.243 10.029 3.558 1.00 0.00 N ATOM 268 CA LYS A 21 -9.703 9.677 2.251 1.00 0.00 C ATOM 269 C LYS A 21 -8.507 8.741 2.390 1.00 0.00 C ATOM 270 O LYS A 21 -7.545 9.046 3.095 1.00 0.00 O ATOM 271 CB LYS A 21 -9.289 10.939 1.490 1.00 0.00 C ATOM 272 CG LYS A 21 -10.464 11.774 1.012 1.00 0.00 C ATOM 273 CD LYS A 21 -10.859 12.822 2.039 1.00 0.00 C ATOM 274 CE LYS A 21 -10.116 14.130 1.815 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.864 15.044 0.907 1.00 0.00 N ATOM 0 H LYS A 21 -9.537 10.168 4.281 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.483 9.161 1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.658 11.551 2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.684 10.652 0.630 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.206 12.263 0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.315 11.124 0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.933 12.999 1.985 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.647 12.449 3.041 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.952 14.624 2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.133 13.922 1.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.325 15.924 0.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.998 14.583 -0.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.792 15.263 1.323 1.00 0.00 H new ATOM 289 N VAL A 22 -8.572 7.599 1.711 1.00 0.00 N ATOM 290 CA VAL A 22 -7.495 6.619 1.757 1.00 0.00 C ATOM 291 C VAL A 22 -6.306 7.070 0.915 1.00 0.00 C ATOM 292 O VAL A 22 -6.462 7.445 -0.247 1.00 0.00 O ATOM 293 CB VAL A 22 -7.968 5.240 1.261 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.780 4.379 0.864 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.805 4.549 2.328 1.00 0.00 C ATOM 0 H VAL A 22 -9.361 7.331 1.122 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.188 6.535 2.799 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.592 5.385 0.379 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.134 3.409 0.516 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.225 4.871 0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.128 4.240 1.726 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.131 3.576 1.961 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.207 4.415 3.229 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.677 5.161 2.559 1.00 0.00 H new ATOM 305 N TYR A 23 -5.118 7.029 1.508 1.00 0.00 N ATOM 306 CA TYR A 23 -3.903 7.435 0.813 1.00 0.00 C ATOM 307 C TYR A 23 -2.778 6.432 1.052 1.00 0.00 C ATOM 308 O TYR A 23 -2.946 5.456 1.784 1.00 0.00 O ATOM 309 CB TYR A 23 -3.467 8.826 1.275 1.00 0.00 C ATOM 310 CG TYR A 23 -3.035 8.877 2.722 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.949 8.669 3.749 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.712 9.131 3.065 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.558 8.714 5.073 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.313 9.177 4.386 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.239 8.969 5.387 1.00 0.00 C ATOM 316 OH TYR A 23 -1.847 9.014 6.705 1.00 0.00 O ATOM 0 H TYR A 23 -4.971 6.719 2.468 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.118 7.465 -0.255 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.644 9.166 0.647 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.291 9.524 1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.982 8.469 3.507 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.984 9.295 2.285 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.281 8.550 5.858 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.281 9.375 4.634 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.887 9.203 6.754 1.00 0.00 H new ATOM 326 N TYR A 24 -1.631 6.680 0.430 1.00 0.00 N ATOM 327 CA TYR A 24 -0.478 5.799 0.573 1.00 0.00 C ATOM 328 C TYR A 24 0.752 6.580 1.024 1.00 0.00 C ATOM 329 O TYR A 24 1.032 7.667 0.518 1.00 0.00 O ATOM 330 CB TYR A 24 -0.186 5.088 -0.750 1.00 0.00 C ATOM 331 CG TYR A 24 -1.304 4.177 -1.207 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.728 3.115 -0.418 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.937 4.381 -2.428 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.748 2.281 -0.833 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.959 3.552 -2.849 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.360 2.504 -2.048 1.00 0.00 C ATOM 337 OH TYR A 24 -4.377 1.676 -2.464 1.00 0.00 O ATOM 0 H TYR A 24 -1.475 7.484 -0.178 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.714 5.055 1.334 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.001 5.835 -1.521 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.728 4.503 -0.645 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.252 2.939 0.535 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.625 5.201 -3.058 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.064 1.458 -0.209 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.441 3.724 -3.800 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.701 1.971 -3.341 1.00 0.00 H new ATOM 347 N TYR A 25 1.483 6.018 1.981 1.00 0.00 N ATOM 348 CA TYR A 25 2.682 6.662 2.504 1.00 0.00 C ATOM 349 C TYR A 25 3.917 5.803 2.247 1.00 0.00 C ATOM 350 O TYR A 25 3.950 4.625 2.597 1.00 0.00 O ATOM 351 CB TYR A 25 2.534 6.925 4.003 1.00 0.00 C ATOM 352 CG TYR A 25 3.830 7.301 4.684 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.733 6.326 5.089 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.151 8.632 4.921 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.919 6.665 5.712 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.335 8.980 5.542 1.00 0.00 C ATOM 357 CZ TYR A 25 6.215 7.993 5.936 1.00 0.00 C ATOM 358 OH TYR A 25 7.396 8.335 6.555 1.00 0.00 O ATOM 0 H TYR A 25 1.266 5.118 2.410 1.00 0.00 H new ATOM 0 HA TYR A 25 2.808 7.613 1.986 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.809 7.725 4.153 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.128 6.034 4.481 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.504 5.285 4.914 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.464 9.407 4.615 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.610 5.895 6.022 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.571 10.019 5.718 1.00 0.00 H new ATOM 0 HH TYR A 25 7.902 7.523 6.767 1.00 0.00 H new ATOM 368 N ASN A 26 4.931 6.405 1.633 1.00 0.00 N ATOM 369 CA ASN A 26 6.169 5.697 1.329 1.00 0.00 C ATOM 370 C ASN A 26 7.102 5.689 2.536 1.00 0.00 C ATOM 371 O ASN A 26 7.311 6.718 3.179 1.00 0.00 O ATOM 372 CB ASN A 26 6.870 6.344 0.132 1.00 0.00 C ATOM 373 CG ASN A 26 7.673 5.344 -0.677 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.846 5.569 -0.976 1.00 0.00 O ATOM 375 ND2 ASN A 26 7.042 4.233 -1.038 1.00 0.00 N ATOM 0 H ASN A 26 4.919 7.381 1.337 1.00 0.00 H new ATOM 0 HA ASN A 26 5.917 4.666 1.081 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.126 6.814 -0.511 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.531 7.136 0.486 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.530 3.524 -1.585 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.069 4.088 -0.768 1.00 0.00 H new ATOM 382 N ALA A 27 7.662 4.522 2.837 1.00 0.00 N ATOM 383 CA ALA A 27 8.574 4.380 3.963 1.00 0.00 C ATOM 384 C ALA A 27 10.001 4.740 3.564 1.00 0.00 C ATOM 385 O ALA A 27 10.869 4.920 4.419 1.00 0.00 O ATOM 386 CB ALA A 27 8.520 2.961 4.511 1.00 0.00 C ATOM 0 H ALA A 27 7.499 3.661 2.315 1.00 0.00 H new ATOM 0 HA ALA A 27 8.257 5.072 4.743 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.207 2.870 5.352 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.506 2.738 4.844 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.808 2.258 3.729 1.00 0.00 H new ATOM 392 N ARG A 28 10.237 4.843 2.260 1.00 0.00 N ATOM 393 CA ARG A 28 11.560 5.180 1.747 1.00 0.00 C ATOM 394 C ARG A 28 11.690 6.685 1.524 1.00 0.00 C ATOM 395 O ARG A 28 12.723 7.282 1.828 1.00 0.00 O ATOM 396 CB ARG A 28 11.827 4.435 0.438 1.00 0.00 C ATOM 397 CG ARG A 28 13.166 4.778 -0.194 1.00 0.00 C ATOM 398 CD ARG A 28 13.086 6.061 -1.007 1.00 0.00 C ATOM 399 NE ARG A 28 14.190 6.176 -1.957 1.00 0.00 N ATOM 400 CZ ARG A 28 15.387 6.657 -1.639 1.00 0.00 C ATOM 401 NH1 ARG A 28 15.633 7.063 -0.402 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.340 6.730 -2.559 1.00 0.00 N ATOM 0 H ARG A 28 9.530 4.698 1.540 1.00 0.00 H new ATOM 0 HA ARG A 28 12.298 4.875 2.488 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.787 3.362 0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.031 4.665 -0.270 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.920 4.886 0.585 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.487 3.958 -0.837 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.139 6.090 -1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.096 6.918 -0.334 1.00 0.00 H new ATOM 0 HE ARG A 28 14.033 5.870 -2.917 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.903 7.007 0.308 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.553 7.432 -0.160 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.154 6.417 -3.512 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.259 7.099 -2.314 1.00 0.00 H new ATOM 416 N THR A 29 10.633 7.292 0.991 1.00 0.00 N ATOM 417 CA THR A 29 10.629 8.725 0.726 1.00 0.00 C ATOM 418 C THR A 29 9.925 9.488 1.842 1.00 0.00 C ATOM 419 O THR A 29 10.153 10.684 2.028 1.00 0.00 O ATOM 420 CB THR A 29 9.943 9.046 -0.615 1.00 0.00 C ATOM 421 OG1 THR A 29 8.525 8.886 -0.489 1.00 0.00 O ATOM 422 CG2 THR A 29 10.464 8.142 -1.722 1.00 0.00 C ATOM 0 H THR A 29 9.770 6.813 0.735 1.00 0.00 H new ATOM 0 HA THR A 29 11.671 9.041 0.676 1.00 0.00 H new ATOM 0 HB THR A 29 10.171 10.079 -0.876 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.095 9.093 -1.345 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.964 8.389 -2.659 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.538 8.287 -1.835 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.263 7.101 -1.467 1.00 0.00 H new ATOM 430 N ARG A 30 9.070 8.791 2.581 1.00 0.00 N ATOM 431 CA ARG A 30 8.331 9.404 3.678 1.00 0.00 C ATOM 432 C ARG A 30 7.370 10.469 3.158 1.00 0.00 C ATOM 433 O ARG A 30 7.175 11.504 3.794 1.00 0.00 O ATOM 434 CB ARG A 30 9.298 10.024 4.688 1.00 0.00 C ATOM 435 CG ARG A 30 10.317 9.039 5.240 1.00 0.00 C ATOM 436 CD ARG A 30 11.403 9.747 6.034 1.00 0.00 C ATOM 437 NE ARG A 30 10.943 10.135 7.365 1.00 0.00 N ATOM 438 CZ ARG A 30 10.297 11.268 7.617 1.00 0.00 C ATOM 439 NH1 ARG A 30 10.034 12.118 6.634 1.00 0.00 N ATOM 440 NH2 ARG A 30 9.911 11.551 8.855 1.00 0.00 N ATOM 0 H ARG A 30 8.871 7.800 2.440 1.00 0.00 H new ATOM 0 HA ARG A 30 7.750 8.625 4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.825 10.851 4.213 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.726 10.444 5.515 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.814 8.312 5.878 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.769 8.483 4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.270 9.092 6.126 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.730 10.634 5.491 1.00 0.00 H new ATOM 0 HE ARG A 30 11.128 9.502 8.143 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.328 11.903 5.681 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.538 12.987 6.830 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.110 10.898 9.613 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.415 12.421 9.048 1.00 0.00 H new ATOM 454 N GLU A 31 6.774 10.208 1.999 1.00 0.00 N ATOM 455 CA GLU A 31 5.836 11.145 1.395 1.00 0.00 C ATOM 456 C GLU A 31 4.403 10.630 1.509 1.00 0.00 C ATOM 457 O GLU A 31 4.171 9.501 1.939 1.00 0.00 O ATOM 458 CB GLU A 31 6.189 11.378 -0.075 1.00 0.00 C ATOM 459 CG GLU A 31 7.439 12.218 -0.275 1.00 0.00 C ATOM 460 CD GLU A 31 8.133 11.930 -1.593 1.00 0.00 C ATOM 461 OE1 GLU A 31 7.429 11.619 -2.577 1.00 0.00 O ATOM 462 OE2 GLU A 31 9.377 12.015 -1.640 1.00 0.00 O ATOM 0 H GLU A 31 6.924 9.355 1.460 1.00 0.00 H new ATOM 0 HA GLU A 31 5.909 12.090 1.933 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.327 10.414 -0.564 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.349 11.868 -0.568 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.173 13.274 -0.232 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.133 12.031 0.545 1.00 0.00 H new ATOM 469 N SER A 32 3.448 11.469 1.123 1.00 0.00 N ATOM 470 CA SER A 32 2.038 11.102 1.186 1.00 0.00 C ATOM 471 C SER A 32 1.348 11.361 -0.150 1.00 0.00 C ATOM 472 O SER A 32 1.271 12.500 -0.610 1.00 0.00 O ATOM 473 CB SER A 32 1.334 11.884 2.296 1.00 0.00 C ATOM 474 OG SER A 32 1.556 13.277 2.157 1.00 0.00 O ATOM 0 H SER A 32 3.624 12.407 0.763 1.00 0.00 H new ATOM 0 HA SER A 32 1.976 10.036 1.407 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.264 11.678 2.268 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.697 11.550 3.268 1.00 0.00 H new ATOM 0 HG SER A 32 1.575 13.512 1.206 1.00 0.00 H new ATOM 480 N ALA A 33 0.849 10.296 -0.769 1.00 0.00 N ATOM 481 CA ALA A 33 0.164 10.407 -2.051 1.00 0.00 C ATOM 482 C ALA A 33 -1.023 9.453 -2.123 1.00 0.00 C ATOM 483 O ALA A 33 -0.922 8.290 -1.735 1.00 0.00 O ATOM 484 CB ALA A 33 1.133 10.134 -3.192 1.00 0.00 C ATOM 0 H ALA A 33 0.906 9.346 -0.403 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.215 11.425 -2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.608 10.220 -4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.947 10.858 -3.159 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.539 9.127 -3.092 1.00 0.00 H new ATOM 490 N TRP A 34 -2.149 9.955 -2.621 1.00 0.00 N ATOM 491 CA TRP A 34 -3.357 9.147 -2.743 1.00 0.00 C ATOM 492 C TRP A 34 -3.040 7.782 -3.343 1.00 0.00 C ATOM 493 O TRP A 34 -3.311 6.746 -2.734 1.00 0.00 O ATOM 494 CB TRP A 34 -4.393 9.869 -3.605 1.00 0.00 C ATOM 495 CG TRP A 34 -4.912 11.128 -2.979 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.954 12.370 -3.548 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.461 11.270 -1.665 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.496 13.273 -2.666 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.816 12.623 -1.504 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.688 10.383 -0.608 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.384 13.109 -0.330 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.252 10.868 0.558 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.595 12.220 0.689 1.00 0.00 C ATOM 0 H TRP A 34 -2.250 10.917 -2.946 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.767 8.997 -1.744 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.948 10.108 -4.571 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.228 9.196 -3.797 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.611 12.607 -4.545 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.637 14.267 -2.847 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.428 9.339 -0.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.649 14.151 -0.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.431 10.193 1.382 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.035 12.568 1.612 1.00 0.00 H new ATOM 514 N THR A 35 -2.465 7.786 -4.542 1.00 0.00 N ATOM 515 CA THR A 35 -2.112 6.548 -5.225 1.00 0.00 C ATOM 516 C THR A 35 -0.608 6.307 -5.185 1.00 0.00 C ATOM 517 O THR A 35 0.170 7.220 -4.905 1.00 0.00 O ATOM 518 CB THR A 35 -2.579 6.563 -6.693 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.233 5.330 -7.331 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.951 7.725 -7.449 1.00 0.00 C ATOM 0 H THR A 35 -2.234 8.634 -5.060 1.00 0.00 H new ATOM 0 HA THR A 35 -2.621 5.741 -4.698 1.00 0.00 H new ATOM 0 HB THR A 35 -3.662 6.685 -6.705 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.535 5.348 -8.263 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.295 7.715 -8.483 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.242 8.664 -6.979 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.865 7.629 -7.427 1.00 0.00 H new