USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 14 CYS SG : rot 142:sc= 0.173 USER MOD Set 1.2: A 17 CYS SG : rot -41:sc= -3.62! USER MOD Set 1.3: A 21 ASN :FLIP amide:sc= -5.01! C(o=-14!,f=-9.1!) USER MOD Set 1.4: A 28 CYS SG : rot 32:sc= 0.657 USER MOD Set 1.5: A 31 CYS SG : rot -44:sc= -1.31 USER MOD Single : A 11 THR OG1 : rot -30:sc= 0.069 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0046) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.969 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.171 4.400 7.257 1.00 0.00 N ATOM 109 CA THR A 11 1.957 3.174 7.202 1.00 0.00 C ATOM 110 C THR A 11 1.081 1.949 7.437 1.00 0.00 C ATOM 111 O THR A 11 0.125 1.997 8.211 1.00 0.00 O ATOM 112 CB THR A 11 3.092 3.186 8.244 1.00 0.00 C ATOM 113 OG1 THR A 11 2.548 3.359 9.558 1.00 0.00 O ATOM 114 CG2 THR A 11 4.084 4.301 7.949 1.00 0.00 C ATOM 0 HA THR A 11 2.391 3.122 6.204 1.00 0.00 H new ATOM 0 HB THR A 11 3.616 2.232 8.191 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.721 3.881 9.503 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.876 4.290 8.697 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.517 4.151 6.960 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.570 5.262 7.978 1.00 0.00 H new ATOM 122 N TRP A 12 1.412 0.853 6.764 1.00 0.00 N ATOM 123 CA TRP A 12 0.655 -0.386 6.900 1.00 0.00 C ATOM 124 C TRP A 12 1.525 -1.496 7.480 1.00 0.00 C ATOM 125 O TRP A 12 2.637 -1.735 7.009 1.00 0.00 O ATOM 126 CB TRP A 12 0.094 -0.817 5.544 1.00 0.00 C ATOM 127 CG TRP A 12 1.111 -0.786 4.444 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.573 0.318 3.786 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.790 -1.909 3.872 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.498 -0.051 2.839 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.650 -1.412 2.873 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.758 -3.286 4.109 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.467 -2.245 2.113 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.568 -4.111 3.353 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.414 -3.588 2.365 1.00 0.00 C ATOM 0 H TRP A 12 2.200 0.797 6.118 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.172 -0.203 7.586 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.308 -1.827 5.629 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.738 -0.164 5.279 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.258 1.332 3.981 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.991 0.585 2.213 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.111 -3.698 4.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.120 -1.844 1.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.549 -5.177 3.526 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.036 -4.259 1.792 1.00 0.00 H new ATOM 146 N ASP A 13 1.013 -2.170 8.503 1.00 0.00 N ATOM 147 CA ASP A 13 1.744 -3.256 9.146 1.00 0.00 C ATOM 148 C ASP A 13 1.649 -4.537 8.324 1.00 0.00 C ATOM 149 O ASP A 13 0.555 -5.006 8.009 1.00 0.00 O ATOM 150 CB ASP A 13 1.202 -3.499 10.556 1.00 0.00 C ATOM 151 CG ASP A 13 1.624 -2.419 11.533 1.00 0.00 C ATOM 152 OD1 ASP A 13 0.996 -1.340 11.531 1.00 0.00 O ATOM 153 OD2 ASP A 13 2.583 -2.652 12.298 1.00 0.00 O ATOM 0 H ASP A 13 0.094 -1.984 8.905 1.00 0.00 H new ATOM 0 HA ASP A 13 2.792 -2.966 9.213 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.114 -3.547 10.520 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.552 -4.467 10.915 1.00 0.00 H new ATOM 158 N CYS A 14 2.803 -5.098 7.977 1.00 0.00 N ATOM 159 CA CYS A 14 2.851 -6.324 7.189 1.00 0.00 C ATOM 160 C CYS A 14 2.246 -7.492 7.963 1.00 0.00 C ATOM 161 O CYS A 14 2.026 -7.402 9.171 1.00 0.00 O ATOM 162 CB CYS A 14 4.295 -6.648 6.801 1.00 0.00 C ATOM 163 SG CYS A 14 4.448 -7.904 5.490 1.00 0.00 S ATOM 0 H CYS A 14 3.717 -4.723 8.229 1.00 0.00 H new ATOM 0 HA CYS A 14 2.264 -6.169 6.284 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.786 -5.732 6.471 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.829 -6.995 7.686 1.00 0.00 H new ATOM 0 HG CYS A 14 5.430 -7.588 4.699 1.00 0.00 H new ATOM 168 N ASP A 15 1.980 -8.586 7.258 1.00 0.00 N ATOM 169 CA ASP A 15 1.401 -9.772 7.878 1.00 0.00 C ATOM 170 C ASP A 15 2.425 -10.902 7.949 1.00 0.00 C ATOM 171 O ASP A 15 2.413 -11.707 8.881 1.00 0.00 O ATOM 172 CB ASP A 15 0.169 -10.232 7.097 1.00 0.00 C ATOM 173 CG ASP A 15 -1.099 -9.538 7.555 1.00 0.00 C ATOM 174 OD1 ASP A 15 -1.747 -10.045 8.495 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.442 -8.488 6.975 1.00 0.00 O ATOM 0 H ASP A 15 2.156 -8.676 6.257 1.00 0.00 H new ATOM 0 HA ASP A 15 1.101 -9.512 8.893 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.322 -10.039 6.035 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.051 -11.310 7.211 1.00 0.00 H new ATOM 180 N THR A 16 3.309 -10.956 6.957 1.00 0.00 N ATOM 181 CA THR A 16 4.337 -11.987 6.906 1.00 0.00 C ATOM 182 C THR A 16 5.434 -11.721 7.930 1.00 0.00 C ATOM 183 O THR A 16 5.644 -12.512 8.850 1.00 0.00 O ATOM 184 CB THR A 16 4.969 -12.081 5.505 1.00 0.00 C ATOM 185 OG1 THR A 16 3.966 -12.399 4.534 1.00 0.00 O ATOM 186 CG2 THR A 16 6.065 -13.136 5.474 1.00 0.00 C ATOM 0 H THR A 16 3.333 -10.297 6.178 1.00 0.00 H new ATOM 0 HA THR A 16 3.848 -12.933 7.140 1.00 0.00 H new ATOM 0 HB THR A 16 5.411 -11.114 5.266 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.377 -12.455 3.646 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.496 -13.184 4.474 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.842 -12.874 6.192 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.643 -14.107 5.734 1.00 0.00 H new ATOM 194 N CYS A 17 6.132 -10.603 7.765 1.00 0.00 N ATOM 195 CA CYS A 17 7.209 -10.231 8.675 1.00 0.00 C ATOM 196 C CYS A 17 6.705 -9.276 9.753 1.00 0.00 C ATOM 197 O CYS A 17 7.298 -9.165 10.826 1.00 0.00 O ATOM 198 CB CYS A 17 8.359 -9.583 7.901 1.00 0.00 C ATOM 199 SG CYS A 17 7.931 -7.989 7.130 1.00 0.00 S ATOM 0 H CYS A 17 5.971 -9.938 7.009 1.00 0.00 H new ATOM 0 HA CYS A 17 7.571 -11.138 9.159 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.200 -9.433 8.578 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.694 -10.271 7.125 1.00 0.00 H new ATOM 0 HG CYS A 17 6.743 -8.065 6.607 1.00 0.00 H new ATOM 204 N LEU A 18 5.607 -8.589 9.459 1.00 0.00 N ATOM 205 CA LEU A 18 5.021 -7.642 10.403 1.00 0.00 C ATOM 206 C LEU A 18 5.931 -6.433 10.596 1.00 0.00 C ATOM 207 O LEU A 18 6.113 -5.953 11.715 1.00 0.00 O ATOM 208 CB LEU A 18 4.768 -8.325 11.748 1.00 0.00 C ATOM 209 CG LEU A 18 4.041 -9.669 11.693 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.360 -10.500 12.926 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.539 -9.458 11.563 1.00 0.00 C ATOM 0 H LEU A 18 5.104 -8.669 8.575 1.00 0.00 H new ATOM 0 HA LEU A 18 4.072 -7.297 9.993 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.728 -8.474 12.243 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.188 -7.647 12.374 1.00 0.00 H new ATOM 0 HG LEU A 18 4.389 -10.213 10.815 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.834 -11.453 12.869 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.434 -10.681 12.975 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.042 -9.963 13.819 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.038 -10.425 11.525 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.175 -8.894 12.422 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.327 -8.904 10.649 1.00 0.00 H new ATOM 223 N VAL A 19 6.497 -5.943 9.498 1.00 0.00 N ATOM 224 CA VAL A 19 7.385 -4.788 9.546 1.00 0.00 C ATOM 225 C VAL A 19 6.646 -3.511 9.160 1.00 0.00 C ATOM 226 O VAL A 19 5.716 -3.541 8.354 1.00 0.00 O ATOM 227 CB VAL A 19 8.595 -4.971 8.611 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.203 -4.692 7.168 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.743 -4.070 9.044 1.00 0.00 C ATOM 0 H VAL A 19 6.356 -6.328 8.564 1.00 0.00 H new ATOM 0 HA VAL A 19 7.739 -4.703 10.573 1.00 0.00 H new ATOM 0 HB VAL A 19 8.930 -6.006 8.677 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.071 -4.826 6.523 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.415 -5.382 6.865 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.841 -3.667 7.081 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.590 -4.212 8.373 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.422 -3.029 9.008 1.00 0.00 H new ATOM 0 HG23 VAL A 19 10.040 -4.323 10.062 1.00 0.00 H new ATOM 239 N GLN A 20 7.068 -2.392 9.739 1.00 0.00 N ATOM 240 CA GLN A 20 6.446 -1.104 9.455 1.00 0.00 C ATOM 241 C GLN A 20 6.720 -0.672 8.018 1.00 0.00 C ATOM 242 O GLN A 20 7.828 -0.251 7.687 1.00 0.00 O ATOM 243 CB GLN A 20 6.959 -0.040 10.426 1.00 0.00 C ATOM 244 CG GLN A 20 6.108 1.219 10.455 1.00 0.00 C ATOM 245 CD GLN A 20 6.254 1.992 11.751 1.00 0.00 C ATOM 246 OE1 GLN A 20 7.356 2.393 12.128 1.00 0.00 O ATOM 247 NE2 GLN A 20 5.140 2.206 12.442 1.00 0.00 N ATOM 0 H GLN A 20 7.838 -2.351 10.407 1.00 0.00 H new ATOM 0 HA GLN A 20 5.369 -1.214 9.583 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.999 -0.465 11.429 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.980 0.228 10.152 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.387 1.861 9.620 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.062 0.949 10.313 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.248 1.856 12.093 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.177 2.720 13.322 1.00 0.00 H new ATOM 256 N ASN A 21 5.704 -0.780 7.169 1.00 0.00 N ATOM 257 CA ASN A 21 5.836 -0.401 5.766 1.00 0.00 C ATOM 258 C ASN A 21 5.354 1.029 5.541 1.00 0.00 C ATOM 259 O ASN A 21 4.645 1.595 6.374 1.00 0.00 O ATOM 260 CB ASN A 21 5.044 -1.364 4.880 1.00 0.00 C ATOM 261 CG ASN A 21 5.026 -2.776 5.431 1.00 0.00 C ATOM 262 OD1 ASN A 21 6.201 -3.389 5.525 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 3.969 -3.310 5.769 1.00 0.00 N flip ATOM 0 H ASN A 21 4.780 -1.127 7.427 1.00 0.00 H new ATOM 0 HA ASN A 21 6.891 -0.456 5.498 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.020 -1.003 4.780 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.478 -1.373 3.880 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.089 -2.802 5.679 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.973 -4.261 6.139 1.00 0.00 H new ATOM 270 N LYS A 22 5.742 1.607 4.410 1.00 0.00 N ATOM 271 CA LYS A 22 5.349 2.970 4.073 1.00 0.00 C ATOM 272 C LYS A 22 4.161 2.973 3.115 1.00 0.00 C ATOM 273 O LYS A 22 3.972 2.052 2.320 1.00 0.00 O ATOM 274 CB LYS A 22 6.525 3.721 3.445 1.00 0.00 C ATOM 275 CG LYS A 22 7.701 3.907 4.388 1.00 0.00 C ATOM 276 CD LYS A 22 8.525 5.129 4.017 1.00 0.00 C ATOM 277 CE LYS A 22 7.919 6.403 4.585 1.00 0.00 C ATOM 278 NZ LYS A 22 8.225 6.565 6.034 1.00 0.00 N ATOM 0 H LYS A 22 6.329 1.153 3.710 1.00 0.00 H new ATOM 0 HA LYS A 22 5.053 3.474 4.993 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.861 3.179 2.561 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.182 4.699 3.108 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.336 4.009 5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.333 3.019 4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.542 5.011 4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.591 5.209 2.932 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.300 7.263 4.035 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.839 6.387 4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.461 7.101 6.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.305 5.628 6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.123 7.079 6.144 1.00 0.00 H new ATOM 292 N PRO A 23 3.342 4.032 3.191 1.00 0.00 N ATOM 293 CA PRO A 23 2.160 4.180 2.337 1.00 0.00 C ATOM 294 C PRO A 23 2.526 4.444 0.880 1.00 0.00 C ATOM 295 O PRO A 23 1.692 4.305 -0.014 1.00 0.00 O ATOM 296 CB PRO A 23 1.440 5.391 2.935 1.00 0.00 C ATOM 297 CG PRO A 23 2.513 6.175 3.609 1.00 0.00 C ATOM 298 CD PRO A 23 3.506 5.166 4.115 1.00 0.00 C ATOM 0 HA PRO A 23 1.555 3.273 2.318 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.946 5.979 2.162 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.670 5.084 3.643 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.983 6.871 2.914 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.107 6.768 4.428 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.523 5.558 4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.297 4.878 5.145 1.00 0.00 H new ATOM 306 N GLU A 24 3.779 4.825 0.650 1.00 0.00 N ATOM 307 CA GLU A 24 4.254 5.108 -0.699 1.00 0.00 C ATOM 308 C GLU A 24 4.777 3.841 -1.370 1.00 0.00 C ATOM 309 O GLU A 24 4.636 3.662 -2.579 1.00 0.00 O ATOM 310 CB GLU A 24 5.355 6.171 -0.664 1.00 0.00 C ATOM 311 CG GLU A 24 4.880 7.523 -0.160 1.00 0.00 C ATOM 312 CD GLU A 24 5.862 8.637 -0.465 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.542 8.559 -1.510 1.00 0.00 O ATOM 314 OE2 GLU A 24 5.949 9.588 0.340 1.00 0.00 O ATOM 0 H GLU A 24 4.482 4.945 1.379 1.00 0.00 H new ATOM 0 HA GLU A 24 3.413 5.485 -1.280 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.167 5.820 -0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.765 6.290 -1.667 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.917 7.758 -0.614 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.720 7.469 0.917 1.00 0.00 H new ATOM 321 N ALA A 25 5.381 2.964 -0.574 1.00 0.00 N ATOM 322 CA ALA A 25 5.924 1.713 -1.089 1.00 0.00 C ATOM 323 C ALA A 25 4.810 0.784 -1.558 1.00 0.00 C ATOM 324 O ALA A 25 3.755 0.696 -0.929 1.00 0.00 O ATOM 325 CB ALA A 25 6.772 1.029 -0.027 1.00 0.00 C ATOM 0 H ALA A 25 5.506 3.097 0.429 1.00 0.00 H new ATOM 0 HA ALA A 25 6.554 1.945 -1.948 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.171 0.096 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.596 1.684 0.258 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.158 0.817 0.848 1.00 0.00 H new ATOM 331 N ILE A 26 5.050 0.093 -2.668 1.00 0.00 N ATOM 332 CA ILE A 26 4.066 -0.830 -3.220 1.00 0.00 C ATOM 333 C ILE A 26 4.185 -2.208 -2.579 1.00 0.00 C ATOM 334 O ILE A 26 3.191 -2.915 -2.410 1.00 0.00 O ATOM 335 CB ILE A 26 4.222 -0.971 -4.746 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.631 -1.454 -5.095 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.925 0.354 -5.433 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.741 -2.046 -6.483 1.00 0.00 C ATOM 0 H ILE A 26 5.917 0.155 -3.202 1.00 0.00 H new ATOM 0 HA ILE A 26 3.083 -0.413 -3.000 1.00 0.00 H new ATOM 0 HB ILE A 26 3.506 -1.712 -5.102 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.325 -0.617 -5.010 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.941 -2.201 -4.365 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.039 0.239 -6.511 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.904 0.660 -5.207 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.619 1.114 -5.074 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.767 -2.367 -6.661 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.073 -2.903 -6.567 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.462 -1.295 -7.222 1.00 0.00 H new ATOM 350 N LYS A 27 5.408 -2.586 -2.223 1.00 0.00 N ATOM 351 CA LYS A 27 5.658 -3.878 -1.596 1.00 0.00 C ATOM 352 C LYS A 27 6.449 -3.713 -0.303 1.00 0.00 C ATOM 353 O LYS A 27 6.835 -2.602 0.063 1.00 0.00 O ATOM 354 CB LYS A 27 6.418 -4.795 -2.558 1.00 0.00 C ATOM 355 CG LYS A 27 7.897 -4.465 -2.672 1.00 0.00 C ATOM 356 CD LYS A 27 8.574 -5.303 -3.743 1.00 0.00 C ATOM 357 CE LYS A 27 8.384 -4.699 -5.126 1.00 0.00 C ATOM 358 NZ LYS A 27 8.983 -5.551 -6.191 1.00 0.00 N ATOM 0 H LYS A 27 6.242 -2.015 -2.358 1.00 0.00 H new ATOM 0 HA LYS A 27 4.695 -4.329 -1.356 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.309 -5.827 -2.225 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.962 -4.729 -3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.018 -3.407 -2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.384 -4.637 -1.712 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.639 -5.385 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.167 -6.314 -3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.320 -4.568 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.838 -3.709 -5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.832 -5.105 -7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.003 -5.656 -6.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.532 -6.488 -6.180 1.00 0.00 H new ATOM 372 N CYS A 28 6.689 -4.824 0.385 1.00 0.00 N ATOM 373 CA CYS A 28 7.435 -4.802 1.638 1.00 0.00 C ATOM 374 C CYS A 28 8.933 -4.672 1.376 1.00 0.00 C ATOM 375 O CYS A 28 9.381 -4.724 0.231 1.00 0.00 O ATOM 376 CB CYS A 28 7.155 -6.072 2.444 1.00 0.00 C ATOM 377 SG CYS A 28 7.290 -5.852 4.248 1.00 0.00 S ATOM 0 H CYS A 28 6.378 -5.751 0.096 1.00 0.00 H new ATOM 0 HA CYS A 28 7.108 -3.936 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.152 -6.427 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.851 -6.850 2.130 1.00 0.00 H new ATOM 0 HG CYS A 28 6.932 -4.643 4.566 1.00 0.00 H new ATOM 382 N VAL A 29 9.702 -4.502 2.447 1.00 0.00 N ATOM 383 CA VAL A 29 11.150 -4.366 2.335 1.00 0.00 C ATOM 384 C VAL A 29 11.866 -5.504 3.052 1.00 0.00 C ATOM 385 O VAL A 29 12.960 -5.908 2.660 1.00 0.00 O ATOM 386 CB VAL A 29 11.633 -3.023 2.913 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.291 -2.924 4.392 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.129 -2.856 2.692 1.00 0.00 C ATOM 0 H VAL A 29 9.347 -4.455 3.402 1.00 0.00 H new ATOM 0 HA VAL A 29 11.391 -4.403 1.273 1.00 0.00 H new ATOM 0 HB VAL A 29 11.119 -2.216 2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.640 -1.968 4.783 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.211 -2.996 4.521 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.776 -3.736 4.933 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.454 -1.902 3.106 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.663 -3.667 3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.344 -2.879 1.624 1.00 0.00 H new ATOM 398 N ALA A 30 11.241 -6.018 4.107 1.00 0.00 N ATOM 399 CA ALA A 30 11.818 -7.112 4.879 1.00 0.00 C ATOM 400 C ALA A 30 11.588 -8.452 4.188 1.00 0.00 C ATOM 401 O ALA A 30 12.533 -9.195 3.922 1.00 0.00 O ATOM 402 CB ALA A 30 11.233 -7.132 6.283 1.00 0.00 C ATOM 0 H ALA A 30 10.335 -5.694 4.446 1.00 0.00 H new ATOM 0 HA ALA A 30 12.893 -6.949 4.948 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.672 -7.954 6.849 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.454 -6.189 6.783 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.153 -7.268 6.225 1.00 0.00 H new ATOM 408 N CYS A 31 10.326 -8.755 3.901 1.00 0.00 N ATOM 409 CA CYS A 31 9.971 -10.006 3.242 1.00 0.00 C ATOM 410 C CYS A 31 9.807 -9.802 1.739 1.00 0.00 C ATOM 411 O CYS A 31 9.778 -10.764 0.972 1.00 0.00 O ATOM 412 CB CYS A 31 8.679 -10.570 3.836 1.00 0.00 C ATOM 413 SG CYS A 31 7.233 -9.480 3.640 1.00 0.00 S ATOM 0 H CYS A 31 9.532 -8.151 4.115 1.00 0.00 H new ATOM 0 HA CYS A 31 10.780 -10.718 3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.464 -11.529 3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.834 -10.763 4.898 1.00 0.00 H new ATOM 0 HG CYS A 31 7.569 -8.258 3.928 1.00 0.00 H new ATOM 418 N GLU A 32 9.700 -8.543 1.326 1.00 0.00 N ATOM 419 CA GLU A 32 9.539 -8.213 -0.085 1.00 0.00 C ATOM 420 C GLU A 32 8.236 -8.790 -0.633 1.00 0.00 C ATOM 421 O GLU A 32 8.185 -9.273 -1.764 1.00 0.00 O ATOM 422 CB GLU A 32 10.724 -8.742 -0.895 1.00 0.00 C ATOM 423 CG GLU A 32 12.038 -8.049 -0.574 1.00 0.00 C ATOM 424 CD GLU A 32 11.915 -6.537 -0.577 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.030 -6.014 -1.286 1.00 0.00 O ATOM 426 OE2 GLU A 32 12.705 -5.878 0.131 1.00 0.00 O ATOM 0 H GLU A 32 9.722 -7.735 1.948 1.00 0.00 H new ATOM 0 HA GLU A 32 9.503 -7.127 -0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.832 -9.811 -0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.510 -8.622 -1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.390 -8.379 0.403 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.791 -8.350 -1.302 1.00 0.00 H new ATOM 433 N THR A 33 7.185 -8.737 0.179 1.00 0.00 N ATOM 434 CA THR A 33 5.883 -9.256 -0.222 1.00 0.00 C ATOM 435 C THR A 33 4.995 -8.146 -0.773 1.00 0.00 C ATOM 436 O THR A 33 4.981 -7.022 -0.270 1.00 0.00 O ATOM 437 CB THR A 33 5.162 -9.937 0.957 1.00 0.00 C ATOM 438 OG1 THR A 33 4.171 -10.846 0.466 1.00 0.00 O ATOM 439 CG2 THR A 33 4.506 -8.903 1.860 1.00 0.00 C ATOM 0 H THR A 33 7.210 -8.340 1.118 1.00 0.00 H new ATOM 0 HA THR A 33 6.064 -9.995 -1.003 1.00 0.00 H new ATOM 0 HB THR A 33 5.902 -10.487 1.538 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.719 -11.276 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.003 -9.407 2.685 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.267 -8.230 2.255 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.777 -8.330 1.287 1.00 0.00 H new ATOM 447 N PRO A 34 4.235 -8.465 -1.831 1.00 0.00 N ATOM 448 CA PRO A 34 3.329 -7.508 -2.473 1.00 0.00 C ATOM 449 C PRO A 34 2.132 -7.165 -1.593 1.00 0.00 C ATOM 450 O PRO A 34 1.517 -8.045 -0.992 1.00 0.00 O ATOM 451 CB PRO A 34 2.872 -8.244 -3.735 1.00 0.00 C ATOM 452 CG PRO A 34 3.018 -9.690 -3.405 1.00 0.00 C ATOM 453 CD PRO A 34 4.202 -9.786 -2.482 1.00 0.00 C ATOM 0 HA PRO A 34 3.818 -6.554 -2.673 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.840 -7.997 -3.985 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.483 -7.971 -4.596 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.117 -10.074 -2.926 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.177 -10.282 -4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.081 -10.589 -1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.123 -9.987 -3.029 1.00 0.00 H new ATOM 461 N LYS A 35 1.806 -5.878 -1.523 1.00 0.00 N ATOM 462 CA LYS A 35 0.681 -5.417 -0.718 1.00 0.00 C ATOM 463 C LYS A 35 -0.619 -6.073 -1.174 1.00 0.00 C ATOM 464 O LYS A 35 -0.901 -6.185 -2.367 1.00 0.00 O ATOM 465 CB LYS A 35 0.554 -3.894 -0.806 1.00 0.00 C ATOM 466 CG LYS A 35 -0.143 -3.272 0.391 1.00 0.00 C ATOM 467 CD LYS A 35 0.148 -1.784 0.494 1.00 0.00 C ATOM 468 CE LYS A 35 -1.001 -1.036 1.153 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.076 0.379 0.696 1.00 0.00 N ATOM 0 H LYS A 35 2.305 -5.136 -2.014 1.00 0.00 H new ATOM 0 HA LYS A 35 0.867 -5.701 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.549 -3.460 -0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.004 -3.635 -1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.219 -3.429 0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.183 -3.772 1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.061 -1.630 1.069 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.325 -1.377 -0.502 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.940 -1.541 0.927 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.878 -1.062 2.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.872 0.854 1.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.190 0.868 0.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.219 0.404 -0.334 1.00 0.00 H new