USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 -164:sc= -0.111! USER MOD Set 1.2: A 17 CYS SG : rot -95:sc= -7.95! USER MOD Set 1.3: A 21 ASN : amide:sc= -2.52 K(o=-13,f=-16!) USER MOD Set 1.4: A 28 CYS SG : rot 141:sc= 0.838 USER MOD Set 1.5: A 31 CYS SG : rot -46:sc= -3.44 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -7:sc= 0.67 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.327 -12.777 1.758 1.00 0.00 N ATOM 101 CA TYR A 11 -1.820 -12.520 0.410 1.00 0.00 C ATOM 102 C TYR A 11 -2.913 -11.455 0.423 1.00 0.00 C ATOM 103 O TYR A 11 -3.815 -11.487 1.260 1.00 0.00 O ATOM 104 CB TYR A 11 -2.355 -13.809 -0.216 1.00 0.00 C ATOM 105 CG TYR A 11 -3.723 -14.205 0.292 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.876 -14.812 1.532 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.862 -13.974 -0.469 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.124 -15.177 2.000 1.00 0.00 C ATOM 109 CE2 TYR A 11 -6.114 -14.334 -0.009 1.00 0.00 C ATOM 110 CZ TYR A 11 -6.240 -14.935 1.226 1.00 0.00 C ATOM 111 OH TYR A 11 -7.485 -15.296 1.687 1.00 0.00 O ATOM 0 HA TYR A 11 -0.987 -12.153 -0.189 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.400 -13.686 -1.298 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.654 -14.619 -0.016 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.005 -15.002 2.141 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.767 -13.505 -1.437 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.225 -15.649 2.966 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.989 -14.146 -0.613 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.163 -15.055 1.022 1.00 0.00 H new ATOM 121 N TRP A 12 -2.825 -10.515 -0.511 1.00 0.00 N ATOM 122 CA TRP A 12 -3.807 -9.441 -0.608 1.00 0.00 C ATOM 123 C TRP A 12 -4.694 -9.624 -1.834 1.00 0.00 C ATOM 124 O TRP A 12 -4.202 -9.832 -2.943 1.00 0.00 O ATOM 125 CB TRP A 12 -3.104 -8.084 -0.669 1.00 0.00 C ATOM 126 CG TRP A 12 -2.169 -7.952 -1.833 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.911 -8.474 -1.938 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.417 -7.250 -3.057 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.362 -8.140 -3.152 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.266 -7.390 -3.857 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.499 -6.520 -3.554 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.170 -6.825 -5.126 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.402 -5.959 -4.813 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.245 -6.115 -5.588 1.00 0.00 C ATOM 0 H TRP A 12 -2.085 -10.475 -1.211 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.437 -9.476 0.281 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.855 -7.296 -0.724 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.547 -7.929 0.255 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.420 -9.063 -1.178 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.568 -8.407 -3.476 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.396 -6.396 -2.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.279 -6.943 -5.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.232 -5.391 -5.206 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.201 -5.666 -6.569 1.00 0.00 H new ATOM 145 N ASP A 13 -6.004 -9.544 -1.627 1.00 0.00 N ATOM 146 CA ASP A 13 -6.961 -9.700 -2.717 1.00 0.00 C ATOM 147 C ASP A 13 -7.080 -8.410 -3.524 1.00 0.00 C ATOM 148 O ASP A 13 -7.054 -7.312 -2.967 1.00 0.00 O ATOM 149 CB ASP A 13 -8.331 -10.101 -2.169 1.00 0.00 C ATOM 150 CG ASP A 13 -8.263 -11.332 -1.286 1.00 0.00 C ATOM 151 OD1 ASP A 13 -7.306 -12.119 -1.439 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.167 -11.509 -0.443 1.00 0.00 O ATOM 0 H ASP A 13 -6.427 -9.372 -0.715 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.598 -10.488 -3.376 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.748 -9.271 -1.599 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.010 -10.290 -3.000 1.00 0.00 H new ATOM 157 N CYS A 14 -7.210 -8.551 -4.839 1.00 0.00 N ATOM 158 CA CYS A 14 -7.332 -7.398 -5.723 1.00 0.00 C ATOM 159 C CYS A 14 -8.789 -6.966 -5.856 1.00 0.00 C ATOM 160 O CYS A 14 -9.704 -7.733 -5.557 1.00 0.00 O ATOM 161 CB CYS A 14 -6.757 -7.725 -7.103 1.00 0.00 C ATOM 162 SG CYS A 14 -7.004 -6.412 -8.341 1.00 0.00 S ATOM 0 H CYS A 14 -7.234 -9.452 -5.316 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.766 -6.575 -5.286 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.689 -7.919 -7.003 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.216 -8.644 -7.467 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.801 -6.894 -9.531 1.00 0.00 H new ATOM 167 N SER A 15 -8.996 -5.733 -6.307 1.00 0.00 N ATOM 168 CA SER A 15 -10.342 -5.197 -6.477 1.00 0.00 C ATOM 169 C SER A 15 -10.627 -4.901 -7.946 1.00 0.00 C ATOM 170 O SER A 15 -11.761 -5.028 -8.408 1.00 0.00 O ATOM 171 CB SER A 15 -10.515 -3.925 -5.645 1.00 0.00 C ATOM 172 OG SER A 15 -10.330 -4.189 -4.265 1.00 0.00 O ATOM 0 H SER A 15 -8.249 -5.086 -6.561 1.00 0.00 H new ATOM 0 HA SER A 15 -11.053 -5.948 -6.132 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.799 -3.172 -5.973 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.510 -3.512 -5.809 1.00 0.00 H new ATOM 0 HG SER A 15 -10.444 -3.360 -3.755 1.00 0.00 H new ATOM 178 N VAL A 16 -9.589 -4.503 -8.675 1.00 0.00 N ATOM 179 CA VAL A 16 -9.727 -4.189 -10.092 1.00 0.00 C ATOM 180 C VAL A 16 -10.139 -5.421 -10.891 1.00 0.00 C ATOM 181 O VAL A 16 -11.210 -5.452 -11.496 1.00 0.00 O ATOM 182 CB VAL A 16 -8.414 -3.630 -10.673 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.546 -3.407 -12.172 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.026 -2.340 -9.965 1.00 0.00 C ATOM 0 H VAL A 16 -8.644 -4.391 -8.308 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.505 -3.430 -10.174 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.622 -4.361 -10.507 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.609 -3.012 -12.565 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.775 -4.353 -12.662 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.349 -2.695 -12.365 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.096 -1.959 -10.387 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.815 -1.600 -10.098 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.888 -2.536 -8.902 1.00 0.00 H new ATOM 194 N CYS A 17 -9.281 -6.436 -10.888 1.00 0.00 N ATOM 195 CA CYS A 17 -9.554 -7.671 -11.612 1.00 0.00 C ATOM 196 C CYS A 17 -9.880 -8.807 -10.646 1.00 0.00 C ATOM 197 O CYS A 17 -10.036 -9.958 -11.053 1.00 0.00 O ATOM 198 CB CYS A 17 -8.354 -8.054 -12.480 1.00 0.00 C ATOM 199 SG CYS A 17 -6.869 -8.519 -11.533 1.00 0.00 S ATOM 0 H CYS A 17 -8.390 -6.427 -10.392 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.419 -7.503 -12.253 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.636 -8.887 -13.124 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.108 -7.216 -13.132 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.098 -7.481 -11.398 1.00 0.00 H new ATOM 204 N THR A 18 -9.981 -8.474 -9.362 1.00 0.00 N ATOM 205 CA THR A 18 -10.287 -9.465 -8.338 1.00 0.00 C ATOM 206 C THR A 18 -9.334 -10.652 -8.419 1.00 0.00 C ATOM 207 O THR A 18 -9.709 -11.784 -8.114 1.00 0.00 O ATOM 208 CB THR A 18 -11.735 -9.974 -8.463 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.851 -10.847 -9.592 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.706 -8.812 -8.612 1.00 0.00 C ATOM 0 H THR A 18 -9.855 -7.526 -9.007 1.00 0.00 H new ATOM 0 HA THR A 18 -10.166 -8.971 -7.374 1.00 0.00 H new ATOM 0 HB THR A 18 -11.985 -10.521 -7.554 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.011 -10.843 -10.096 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.722 -9.196 -8.699 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.636 -8.165 -7.738 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.456 -8.242 -9.507 1.00 0.00 H new ATOM 218 N PHE A 19 -8.098 -10.386 -8.830 1.00 0.00 N ATOM 219 CA PHE A 19 -7.091 -11.433 -8.952 1.00 0.00 C ATOM 220 C PHE A 19 -6.311 -11.591 -7.650 1.00 0.00 C ATOM 221 O PHE A 19 -6.013 -10.608 -6.969 1.00 0.00 O ATOM 222 CB PHE A 19 -6.131 -11.117 -10.100 1.00 0.00 C ATOM 223 CG PHE A 19 -5.051 -12.145 -10.280 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.260 -13.255 -11.082 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.827 -12.002 -9.646 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.268 -14.203 -11.248 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.831 -12.946 -9.809 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.052 -14.048 -10.612 1.00 0.00 C ATOM 0 H PHE A 19 -7.770 -9.454 -9.084 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.603 -12.371 -9.165 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.700 -11.034 -11.026 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.670 -10.146 -9.921 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.208 -13.381 -11.583 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.649 -11.142 -9.017 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.444 -15.065 -11.875 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.881 -12.822 -9.309 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.275 -14.787 -10.742 1.00 0.00 H new ATOM 238 N ARG A 20 -5.982 -12.833 -7.310 1.00 0.00 N ATOM 239 CA ARG A 20 -5.238 -13.119 -6.090 1.00 0.00 C ATOM 240 C ARG A 20 -3.739 -12.946 -6.314 1.00 0.00 C ATOM 241 O ARG A 20 -3.197 -13.389 -7.326 1.00 0.00 O ATOM 242 CB ARG A 20 -5.532 -14.542 -5.610 1.00 0.00 C ATOM 243 CG ARG A 20 -4.956 -14.854 -4.239 1.00 0.00 C ATOM 244 CD ARG A 20 -4.847 -16.353 -4.008 1.00 0.00 C ATOM 245 NE ARG A 20 -3.986 -16.998 -4.996 1.00 0.00 N ATOM 246 CZ ARG A 20 -4.433 -17.507 -6.139 1.00 0.00 C ATOM 247 NH1 ARG A 20 -5.724 -17.447 -6.436 1.00 0.00 N ATOM 248 NH2 ARG A 20 -3.588 -18.078 -6.987 1.00 0.00 N ATOM 0 H ARG A 20 -6.219 -13.657 -7.862 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.557 -12.411 -5.325 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.611 -14.692 -5.584 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.129 -15.251 -6.334 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.971 -14.398 -4.145 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.587 -14.411 -3.469 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.454 -16.538 -3.008 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.841 -16.799 -4.047 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.987 -17.061 -4.798 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.377 -17.009 -5.786 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.064 -17.839 -7.314 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.594 -18.127 -6.762 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.932 -18.469 -7.864 1.00 0.00 H new ATOM 262 N ASN A 21 -3.074 -12.298 -5.362 1.00 0.00 N ATOM 263 CA ASN A 21 -1.638 -12.065 -5.456 1.00 0.00 C ATOM 264 C ASN A 21 -0.962 -12.282 -4.106 1.00 0.00 C ATOM 265 O ASN A 21 -1.628 -12.376 -3.075 1.00 0.00 O ATOM 266 CB ASN A 21 -1.362 -10.645 -5.955 1.00 0.00 C ATOM 267 CG ASN A 21 -2.183 -10.293 -7.180 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.681 -10.310 -8.304 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.454 -9.970 -6.967 1.00 0.00 N ATOM 0 H ASN A 21 -3.507 -11.925 -4.517 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.225 -12.780 -6.168 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.580 -9.934 -5.158 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.302 -10.545 -6.190 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.056 -9.723 -7.752 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.828 -9.969 -6.018 1.00 0.00 H new ATOM 276 N SER A 22 0.365 -12.361 -4.120 1.00 0.00 N ATOM 277 CA SER A 22 1.131 -12.570 -2.897 1.00 0.00 C ATOM 278 C SER A 22 1.608 -11.240 -2.321 1.00 0.00 C ATOM 279 O SER A 22 1.652 -10.228 -3.020 1.00 0.00 O ATOM 280 CB SER A 22 2.331 -13.480 -3.171 1.00 0.00 C ATOM 281 OG SER A 22 1.922 -14.827 -3.335 1.00 0.00 O ATOM 0 H SER A 22 0.932 -12.283 -4.965 1.00 0.00 H new ATOM 0 HA SER A 22 0.479 -13.050 -2.167 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.850 -13.142 -4.068 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.041 -13.410 -2.347 1.00 0.00 H new ATOM 0 HG SER A 22 2.706 -15.388 -3.511 1.00 0.00 H new ATOM 287 N ALA A 23 1.965 -11.252 -1.041 1.00 0.00 N ATOM 288 CA ALA A 23 2.441 -10.048 -0.370 1.00 0.00 C ATOM 289 C ALA A 23 3.698 -9.505 -1.042 1.00 0.00 C ATOM 290 O ALA A 23 3.748 -8.341 -1.435 1.00 0.00 O ATOM 291 CB ALA A 23 2.708 -10.334 1.101 1.00 0.00 C ATOM 0 H ALA A 23 1.934 -12.081 -0.448 1.00 0.00 H new ATOM 0 HA ALA A 23 1.663 -9.288 -0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.063 -9.427 1.590 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.787 -10.668 1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.465 -11.113 1.189 1.00 0.00 H new ATOM 297 N GLU A 24 4.710 -10.357 -1.168 1.00 0.00 N ATOM 298 CA GLU A 24 5.968 -9.961 -1.791 1.00 0.00 C ATOM 299 C GLU A 24 5.715 -9.153 -3.061 1.00 0.00 C ATOM 300 O GLU A 24 6.471 -8.240 -3.389 1.00 0.00 O ATOM 301 CB GLU A 24 6.812 -11.195 -2.119 1.00 0.00 C ATOM 302 CG GLU A 24 6.100 -12.201 -3.007 1.00 0.00 C ATOM 303 CD GLU A 24 7.059 -13.002 -3.866 1.00 0.00 C ATOM 304 OE1 GLU A 24 7.548 -12.455 -4.876 1.00 0.00 O ATOM 305 OE2 GLU A 24 7.320 -14.176 -3.529 1.00 0.00 O ATOM 0 H GLU A 24 4.684 -11.325 -0.847 1.00 0.00 H new ATOM 0 HA GLU A 24 6.512 -9.335 -1.084 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.731 -10.876 -2.610 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.101 -11.685 -1.189 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.520 -12.882 -2.385 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.393 -11.676 -3.650 1.00 0.00 H new ATOM 312 N ALA A 25 4.645 -9.497 -3.771 1.00 0.00 N ATOM 313 CA ALA A 25 4.291 -8.804 -5.003 1.00 0.00 C ATOM 314 C ALA A 25 3.942 -7.345 -4.731 1.00 0.00 C ATOM 315 O ALA A 25 2.975 -7.048 -4.028 1.00 0.00 O ATOM 316 CB ALA A 25 3.130 -9.508 -5.690 1.00 0.00 C ATOM 0 H ALA A 25 4.009 -10.251 -3.514 1.00 0.00 H new ATOM 0 HA ALA A 25 5.157 -8.826 -5.665 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.876 -8.979 -6.609 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.415 -10.533 -5.928 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.266 -9.517 -5.026 1.00 0.00 H new ATOM 322 N PHE A 26 4.734 -6.437 -5.292 1.00 0.00 N ATOM 323 CA PHE A 26 4.509 -5.008 -5.108 1.00 0.00 C ATOM 324 C PHE A 26 3.087 -4.626 -5.508 1.00 0.00 C ATOM 325 O PHE A 26 2.414 -3.869 -4.807 1.00 0.00 O ATOM 326 CB PHE A 26 5.516 -4.201 -5.930 1.00 0.00 C ATOM 327 CG PHE A 26 5.774 -4.776 -7.293 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.712 -5.780 -7.470 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.078 -4.313 -8.398 1.00 0.00 C ATOM 330 CE1 PHE A 26 6.952 -6.310 -8.724 1.00 0.00 C ATOM 331 CE2 PHE A 26 5.313 -4.839 -9.654 1.00 0.00 C ATOM 332 CZ PHE A 26 6.251 -5.840 -9.817 1.00 0.00 C ATOM 0 H PHE A 26 5.537 -6.665 -5.878 1.00 0.00 H new ATOM 0 HA PHE A 26 4.645 -4.777 -4.051 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.150 -3.180 -6.038 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.458 -4.145 -5.384 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.262 -6.153 -6.619 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.343 -3.531 -8.276 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.687 -7.091 -8.849 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.764 -4.468 -10.507 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.436 -6.254 -10.797 1.00 0.00 H new ATOM 342 N LYS A 27 2.635 -5.154 -6.640 1.00 0.00 N ATOM 343 CA LYS A 27 1.293 -4.870 -7.136 1.00 0.00 C ATOM 344 C LYS A 27 0.691 -6.098 -7.810 1.00 0.00 C ATOM 345 O LYS A 27 1.354 -7.126 -7.957 1.00 0.00 O ATOM 346 CB LYS A 27 1.328 -3.700 -8.121 1.00 0.00 C ATOM 347 CG LYS A 27 2.097 -2.495 -7.608 1.00 0.00 C ATOM 348 CD LYS A 27 2.606 -1.630 -8.749 1.00 0.00 C ATOM 349 CE LYS A 27 1.470 -0.888 -9.436 1.00 0.00 C ATOM 350 NZ LYS A 27 1.944 0.354 -10.107 1.00 0.00 N ATOM 0 H LYS A 27 3.179 -5.782 -7.232 1.00 0.00 H new ATOM 0 HA LYS A 27 0.667 -4.601 -6.285 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.777 -4.036 -9.055 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.306 -3.398 -8.349 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.453 -1.901 -6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.938 -2.831 -7.002 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.332 -0.912 -8.367 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.126 -2.254 -9.476 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.002 -1.542 -10.172 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.705 -0.635 -8.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.140 0.831 -10.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.368 0.989 -9.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.655 0.111 -10.826 1.00 0.00 H new ATOM 364 N CYS A 28 -0.568 -5.986 -8.219 1.00 0.00 N ATOM 365 CA CYS A 28 -1.260 -7.086 -8.879 1.00 0.00 C ATOM 366 C CYS A 28 -0.446 -7.611 -10.059 1.00 0.00 C ATOM 367 O CYS A 28 0.481 -6.952 -10.528 1.00 0.00 O ATOM 368 CB CYS A 28 -2.640 -6.634 -9.359 1.00 0.00 C ATOM 369 SG CYS A 28 -3.839 -7.991 -9.559 1.00 0.00 S ATOM 0 H CYS A 28 -1.131 -5.143 -8.105 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.381 -7.892 -8.155 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.041 -5.911 -8.649 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.530 -6.117 -10.312 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.009 -7.600 -9.149 1.00 0.00 H new ATOM 374 N MET A 29 -0.800 -8.801 -10.532 1.00 0.00 N ATOM 375 CA MET A 29 -0.104 -9.413 -11.658 1.00 0.00 C ATOM 376 C MET A 29 -0.989 -9.430 -12.900 1.00 0.00 C ATOM 377 O MET A 29 -0.502 -9.291 -14.022 1.00 0.00 O ATOM 378 CB MET A 29 0.326 -10.839 -11.304 1.00 0.00 C ATOM 379 CG MET A 29 1.508 -11.337 -12.121 1.00 0.00 C ATOM 380 SD MET A 29 1.096 -11.583 -13.859 1.00 0.00 S ATOM 381 CE MET A 29 2.548 -12.465 -14.429 1.00 0.00 C ATOM 0 H MET A 29 -1.564 -9.361 -10.154 1.00 0.00 H new ATOM 0 HA MET A 29 0.782 -8.816 -11.874 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.583 -10.880 -10.246 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.518 -11.512 -11.453 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.326 -10.621 -12.043 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.866 -12.277 -11.700 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.444 -12.690 -15.490 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.433 -11.848 -14.274 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.652 -13.395 -13.870 1.00 0.00 H new ATOM 391 N MET A 30 -2.290 -9.602 -12.692 1.00 0.00 N ATOM 392 CA MET A 30 -3.242 -9.636 -13.796 1.00 0.00 C ATOM 393 C MET A 30 -3.448 -8.241 -14.380 1.00 0.00 C ATOM 394 O MET A 30 -3.115 -7.986 -15.537 1.00 0.00 O ATOM 395 CB MET A 30 -4.581 -10.207 -13.326 1.00 0.00 C ATOM 396 CG MET A 30 -5.777 -9.657 -14.086 1.00 0.00 C ATOM 397 SD MET A 30 -5.713 -10.031 -15.848 1.00 0.00 S ATOM 398 CE MET A 30 -6.753 -8.730 -16.508 1.00 0.00 C ATOM 0 H MET A 30 -2.709 -9.720 -11.770 1.00 0.00 H new ATOM 0 HA MET A 30 -2.834 -10.280 -14.575 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.561 -11.292 -13.432 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.706 -9.993 -12.265 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.692 -10.071 -13.664 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.824 -8.577 -13.949 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.812 -8.826 -17.592 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.753 -8.812 -16.081 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.328 -7.759 -16.253 1.00 0.00 H new ATOM 408 N CYS A 31 -3.999 -7.342 -13.571 1.00 0.00 N ATOM 409 CA CYS A 31 -4.251 -5.974 -14.007 1.00 0.00 C ATOM 410 C CYS A 31 -3.061 -5.074 -13.686 1.00 0.00 C ATOM 411 O CYS A 31 -2.892 -4.013 -14.288 1.00 0.00 O ATOM 412 CB CYS A 31 -5.513 -5.427 -13.338 1.00 0.00 C ATOM 413 SG CYS A 31 -5.329 -5.105 -11.554 1.00 0.00 S ATOM 0 H CYS A 31 -4.279 -7.537 -12.610 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.396 -5.984 -15.087 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.803 -4.501 -13.835 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.327 -6.137 -13.486 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.739 -6.116 -10.989 1.00 0.00 H new ATOM 418 N ASP A 32 -2.240 -5.505 -12.735 1.00 0.00 N ATOM 419 CA ASP A 32 -1.065 -4.739 -12.335 1.00 0.00 C ATOM 420 C ASP A 32 -1.471 -3.409 -11.707 1.00 0.00 C ATOM 421 O ASP A 32 -0.881 -2.369 -11.997 1.00 0.00 O ATOM 422 CB ASP A 32 -0.156 -4.493 -13.540 1.00 0.00 C ATOM 423 CG ASP A 32 0.311 -5.782 -14.187 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.511 -6.775 -13.456 1.00 0.00 O ATOM 425 OD2 ASP A 32 0.475 -5.798 -15.425 1.00 0.00 O ATOM 0 H ASP A 32 -2.366 -6.380 -12.227 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.519 -5.319 -11.591 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.689 -3.893 -14.277 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.712 -3.913 -13.224 1.00 0.00 H new ATOM 430 N VAL A 33 -2.483 -3.451 -10.847 1.00 0.00 N ATOM 431 CA VAL A 33 -2.968 -2.250 -10.178 1.00 0.00 C ATOM 432 C VAL A 33 -2.314 -2.080 -8.811 1.00 0.00 C ATOM 433 O VAL A 33 -2.168 -3.043 -8.058 1.00 0.00 O ATOM 434 CB VAL A 33 -4.498 -2.284 -10.003 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.888 -3.262 -8.905 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.030 -0.891 -9.702 1.00 0.00 C ATOM 0 H VAL A 33 -2.983 -4.304 -10.597 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.701 -1.405 -10.812 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.946 -2.625 -10.936 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.972 -3.273 -8.796 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.540 -4.261 -9.167 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.431 -2.954 -7.964 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.112 -0.933 -9.581 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.577 -0.519 -8.783 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.783 -0.221 -10.526 1.00 0.00 H new ATOM 446 N ARG A 34 -1.924 -0.850 -8.497 1.00 0.00 N ATOM 447 CA ARG A 34 -1.285 -0.553 -7.220 1.00 0.00 C ATOM 448 C ARG A 34 -2.220 -0.872 -6.057 1.00 0.00 C ATOM 449 O ARG A 34 -3.412 -0.565 -6.102 1.00 0.00 O ATOM 450 CB ARG A 34 -0.867 0.917 -7.164 1.00 0.00 C ATOM 451 CG ARG A 34 0.138 1.223 -6.065 1.00 0.00 C ATOM 452 CD ARG A 34 0.740 2.610 -6.231 1.00 0.00 C ATOM 453 NE ARG A 34 1.973 2.766 -5.465 1.00 0.00 N ATOM 454 CZ ARG A 34 2.920 3.647 -5.768 1.00 0.00 C ATOM 455 NH1 ARG A 34 2.775 4.446 -6.816 1.00 0.00 N ATOM 456 NH2 ARG A 34 4.014 3.730 -5.022 1.00 0.00 N ATOM 0 H ARG A 34 -2.039 -0.042 -9.109 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.397 -1.179 -7.132 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.439 1.201 -8.125 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.754 1.533 -7.015 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.351 1.151 -5.093 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.932 0.476 -6.078 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.943 2.793 -7.286 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.017 3.360 -5.911 1.00 0.00 H new ATOM 0 HE ARG A 34 2.115 2.166 -4.653 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.935 4.385 -7.391 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.503 5.122 -7.047 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.129 3.117 -4.215 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.740 4.407 -5.256 1.00 0.00 H new