USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 217 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 10 CYS SG : rot 105:sc= 1.24! USER MOD Set 1.2: A 13 CYS SG : rot 53:sc= 0.0922 USER MOD Set 1.3: A 17 MET CE :methyl 168:sc= -1.39 (180deg=-1.49) USER MOD Set 1.4: A 26 HIS :FLIP no HD1:sc= -0.304 F(o=-2.5,f=-1.8) USER MOD Set 1.5: A 30 CYS SG : rot -119:sc= -1.48! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.137 USER MOD Single : A 24 GLN : amide:sc=-0.00187 X(o=-0.0019,f=-0.11) USER MOD Single : A 25 GLN :FLIP amide:sc= -2.17 F(o=-3.8!,f=-2.2) USER MOD Single : A 27 MET CE :methyl -128:sc= -0.0171 (180deg=-0.304) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 4.091 -10.149 -0.335 1.00 0.00 N ATOM 101 CA LEU A 7 2.660 -10.052 -0.094 1.00 0.00 C ATOM 102 C LEU A 7 1.984 -9.289 -1.223 1.00 0.00 C ATOM 103 O LEU A 7 2.450 -9.300 -2.366 1.00 0.00 O ATOM 104 CB LEU A 7 2.382 -9.348 1.240 1.00 0.00 C ATOM 105 CG LEU A 7 2.289 -10.249 2.477 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.546 -11.539 2.160 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.676 -10.547 3.024 1.00 0.00 C ATOM 0 HA LEU A 7 2.255 -11.063 -0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.169 -8.614 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.446 -8.796 1.147 1.00 0.00 H new ATOM 0 HG LEU A 7 1.723 -9.717 3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.495 -12.159 3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.536 -11.304 1.823 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.074 -12.079 1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.591 -11.188 3.902 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.267 -11.053 2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.166 -9.614 3.302 1.00 0.00 H new ATOM 119 N TYR A 8 0.902 -8.609 -0.886 1.00 0.00 N ATOM 120 CA TYR A 8 0.156 -7.816 -1.844 1.00 0.00 C ATOM 121 C TYR A 8 0.470 -6.344 -1.642 1.00 0.00 C ATOM 122 O TYR A 8 -0.013 -5.725 -0.693 1.00 0.00 O ATOM 123 CB TYR A 8 -1.347 -8.056 -1.679 1.00 0.00 C ATOM 124 CG TYR A 8 -1.756 -9.508 -1.803 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.374 -10.445 -0.852 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.527 -9.938 -2.870 1.00 0.00 C ATOM 127 CE1 TYR A 8 -1.739 -11.766 -0.963 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.900 -11.260 -2.991 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.505 -12.173 -2.035 1.00 0.00 C ATOM 130 OH TYR A 8 -2.869 -13.496 -2.154 1.00 0.00 O ATOM 0 H TYR A 8 0.517 -8.592 0.058 1.00 0.00 H new ATOM 0 HA TYR A 8 0.447 -8.113 -2.852 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.659 -7.683 -0.703 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.882 -7.473 -2.429 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.778 -10.130 -0.008 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.841 -9.227 -3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.428 -12.480 -0.215 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.499 -11.580 -3.831 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.408 -13.615 -2.964 1.00 0.00 H new ATOM 140 N LEU A 9 1.346 -5.815 -2.477 1.00 0.00 N ATOM 141 CA LEU A 9 1.781 -4.434 -2.354 1.00 0.00 C ATOM 142 C LEU A 9 0.736 -3.478 -2.920 1.00 0.00 C ATOM 143 O LEU A 9 0.385 -3.553 -4.096 1.00 0.00 O ATOM 144 CB LEU A 9 3.113 -4.242 -3.079 1.00 0.00 C ATOM 145 CG LEU A 9 3.801 -2.893 -2.851 1.00 0.00 C ATOM 146 CD1 LEU A 9 4.020 -2.646 -1.370 1.00 0.00 C ATOM 147 CD2 LEU A 9 5.122 -2.841 -3.601 1.00 0.00 C ATOM 0 H LEU A 9 1.772 -6.323 -3.252 1.00 0.00 H new ATOM 0 HA LEU A 9 1.910 -4.209 -1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.794 -5.034 -2.767 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.946 -4.368 -4.149 1.00 0.00 H new ATOM 0 HG LEU A 9 3.152 -2.106 -3.235 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.510 -1.682 -1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.059 -2.642 -0.856 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.649 -3.436 -0.958 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.600 -1.876 -3.430 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.775 -3.638 -3.244 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.940 -2.971 -4.668 1.00 0.00 H new ATOM 159 N CYS A 10 0.226 -2.599 -2.066 1.00 0.00 N ATOM 160 CA CYS A 10 -0.754 -1.617 -2.466 1.00 0.00 C ATOM 161 C CYS A 10 -0.152 -0.652 -3.494 1.00 0.00 C ATOM 162 O CYS A 10 -0.825 -0.236 -4.440 1.00 0.00 O ATOM 163 CB CYS A 10 -1.237 -0.895 -1.210 1.00 0.00 C ATOM 164 SG CYS A 10 -0.849 0.880 -1.132 1.00 0.00 S ATOM 0 H CYS A 10 0.484 -2.553 -1.080 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.606 -2.093 -2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.318 -1.017 -1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.799 -1.384 -0.340 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.926 1.570 -1.366 1.00 0.00 H new ATOM 169 N GLU A 11 1.155 -0.411 -3.349 1.00 0.00 N ATOM 170 CA GLU A 11 1.946 0.375 -4.305 1.00 0.00 C ATOM 171 C GLU A 11 1.599 1.861 -4.275 1.00 0.00 C ATOM 172 O GLU A 11 2.198 2.655 -5.000 1.00 0.00 O ATOM 173 CB GLU A 11 1.791 -0.174 -5.723 1.00 0.00 C ATOM 174 CG GLU A 11 2.651 -1.393 -5.991 1.00 0.00 C ATOM 175 CD GLU A 11 2.522 -1.898 -7.408 1.00 0.00 C ATOM 176 OE1 GLU A 11 2.992 -1.205 -8.335 1.00 0.00 O ATOM 177 OE2 GLU A 11 1.975 -3.002 -7.606 1.00 0.00 O ATOM 0 H GLU A 11 1.699 -0.758 -2.559 1.00 0.00 H new ATOM 0 HA GLU A 11 2.987 0.280 -3.996 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.746 -0.431 -5.893 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.048 0.608 -6.438 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.694 -1.148 -5.791 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.372 -2.188 -5.300 1.00 0.00 H new ATOM 184 N PHE A 12 0.683 2.246 -3.404 1.00 0.00 N ATOM 185 CA PHE A 12 0.327 3.652 -3.249 1.00 0.00 C ATOM 186 C PHE A 12 0.774 4.148 -1.881 1.00 0.00 C ATOM 187 O PHE A 12 1.631 5.028 -1.781 1.00 0.00 O ATOM 188 CB PHE A 12 -1.177 3.852 -3.430 1.00 0.00 C ATOM 189 CG PHE A 12 -1.675 3.454 -4.792 1.00 0.00 C ATOM 190 CD1 PHE A 12 -1.245 4.130 -5.924 1.00 0.00 C ATOM 191 CD2 PHE A 12 -2.572 2.407 -4.939 1.00 0.00 C ATOM 192 CE1 PHE A 12 -1.695 3.763 -7.178 1.00 0.00 C ATOM 193 CE2 PHE A 12 -3.025 2.038 -6.189 1.00 0.00 C ATOM 194 CZ PHE A 12 -2.588 2.719 -7.310 1.00 0.00 C ATOM 0 H PHE A 12 0.171 1.609 -2.793 1.00 0.00 H new ATOM 0 HA PHE A 12 0.837 4.231 -4.019 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.706 3.272 -2.674 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.420 4.900 -3.255 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.551 4.952 -5.824 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.920 1.875 -4.066 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.348 4.292 -8.053 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.720 1.218 -6.292 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.945 2.434 -8.289 1.00 0.00 H new ATOM 204 N CYS A 13 0.361 3.419 -0.852 1.00 0.00 N ATOM 205 CA CYS A 13 0.892 3.615 0.486 1.00 0.00 C ATOM 206 C CYS A 13 2.098 2.702 0.658 1.00 0.00 C ATOM 207 O CYS A 13 2.914 2.882 1.564 1.00 0.00 O ATOM 208 CB CYS A 13 -0.163 3.292 1.553 1.00 0.00 C ATOM 209 SG CYS A 13 -1.877 3.717 1.090 1.00 0.00 S ATOM 0 H CYS A 13 -0.343 2.684 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 13 1.180 4.659 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.116 2.227 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.093 3.824 2.469 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.161 3.183 -0.061 1.00 0.00 H new ATOM 214 N LEU A 14 2.174 1.710 -0.232 1.00 0.00 N ATOM 215 CA LEU A 14 3.258 0.734 -0.254 1.00 0.00 C ATOM 216 C LEU A 14 3.232 -0.149 0.984 1.00 0.00 C ATOM 217 O LEU A 14 4.265 -0.651 1.432 1.00 0.00 O ATOM 218 CB LEU A 14 4.615 1.426 -0.404 1.00 0.00 C ATOM 219 CG LEU A 14 4.781 2.227 -1.697 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.608 3.478 -1.450 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.411 1.365 -2.781 1.00 0.00 C ATOM 0 H LEU A 14 1.477 1.563 -0.962 1.00 0.00 H new ATOM 0 HA LEU A 14 3.108 0.092 -1.122 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.763 2.095 0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.400 0.672 -0.356 1.00 0.00 H new ATOM 0 HG LEU A 14 3.794 2.537 -2.040 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.714 4.034 -2.382 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.109 4.103 -0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.594 3.195 -1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.521 1.951 -3.693 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.391 1.022 -2.449 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.773 0.504 -2.978 1.00 0.00 H new ATOM 233 N LYS A 15 2.027 -0.475 1.419 1.00 0.00 N ATOM 234 CA LYS A 15 1.839 -1.440 2.488 1.00 0.00 C ATOM 235 C LYS A 15 1.545 -2.811 1.887 1.00 0.00 C ATOM 236 O LYS A 15 1.131 -2.910 0.727 1.00 0.00 O ATOM 237 CB LYS A 15 0.696 -0.999 3.404 1.00 0.00 C ATOM 238 CG LYS A 15 1.136 -0.684 4.828 1.00 0.00 C ATOM 239 CD LYS A 15 2.406 0.155 4.853 1.00 0.00 C ATOM 240 CE LYS A 15 2.488 1.011 6.106 1.00 0.00 C ATOM 241 NZ LYS A 15 3.172 0.304 7.219 1.00 0.00 N ATOM 0 H LYS A 15 1.162 -0.084 1.047 1.00 0.00 H new ATOM 0 HA LYS A 15 2.749 -1.501 3.085 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.221 -0.116 2.977 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.059 -1.785 3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.338 -0.152 5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.304 -1.614 5.371 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.276 -0.500 4.802 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.437 0.796 3.972 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.022 1.934 5.880 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.483 1.293 6.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.207 0.923 8.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.649 -0.564 7.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.140 0.057 6.931 1.00 0.00 H new ATOM 255 N TYR A 16 1.808 -3.861 2.646 1.00 0.00 N ATOM 256 CA TYR A 16 1.611 -5.218 2.164 1.00 0.00 C ATOM 257 C TYR A 16 0.390 -5.853 2.811 1.00 0.00 C ATOM 258 O TYR A 16 0.303 -5.955 4.036 1.00 0.00 O ATOM 259 CB TYR A 16 2.846 -6.067 2.455 1.00 0.00 C ATOM 260 CG TYR A 16 4.006 -5.802 1.523 1.00 0.00 C ATOM 261 CD1 TYR A 16 3.998 -6.281 0.221 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.115 -5.087 1.953 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.063 -6.053 -0.628 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.187 -4.859 1.112 1.00 0.00 C ATOM 265 CZ TYR A 16 6.156 -5.343 -0.178 1.00 0.00 C ATOM 266 OH TYR A 16 7.221 -5.121 -1.017 1.00 0.00 O ATOM 0 H TYR A 16 2.160 -3.800 3.602 1.00 0.00 H new ATOM 0 HA TYR A 16 1.450 -5.172 1.087 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.167 -5.883 3.480 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.574 -7.120 2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.146 -6.841 -0.134 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.140 -4.702 2.962 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.040 -6.429 -1.640 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.045 -4.305 1.463 1.00 0.00 H new ATOM 0 HH TYR A 16 7.907 -4.604 -0.545 1.00 0.00 H new ATOM 276 N MET A 17 -0.541 -6.306 1.987 1.00 0.00 N ATOM 277 CA MET A 17 -1.728 -6.984 2.486 1.00 0.00 C ATOM 278 C MET A 17 -1.462 -8.474 2.586 1.00 0.00 C ATOM 279 O MET A 17 -0.666 -9.015 1.822 1.00 0.00 O ATOM 280 CB MET A 17 -2.934 -6.744 1.575 1.00 0.00 C ATOM 281 CG MET A 17 -3.153 -5.289 1.201 1.00 0.00 C ATOM 282 SD MET A 17 -2.811 -4.148 2.556 1.00 0.00 S ATOM 283 CE MET A 17 -2.037 -2.804 1.665 1.00 0.00 C ATOM 0 H MET A 17 -0.499 -6.217 0.972 1.00 0.00 H new ATOM 0 HA MET A 17 -1.957 -6.578 3.471 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.807 -7.327 0.663 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.830 -7.119 2.071 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.515 -5.038 0.354 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.184 -5.156 0.874 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.958 -1.934 2.316 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.041 -3.107 1.342 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.640 -2.551 0.793 1.00 0.00 H new ATOM 293 N LYS A 18 -2.100 -9.127 3.545 1.00 0.00 N ATOM 294 CA LYS A 18 -1.897 -10.553 3.755 1.00 0.00 C ATOM 295 C LYS A 18 -2.695 -11.363 2.742 1.00 0.00 C ATOM 296 O LYS A 18 -2.216 -12.369 2.225 1.00 0.00 O ATOM 297 CB LYS A 18 -2.302 -10.946 5.178 1.00 0.00 C ATOM 298 CG LYS A 18 -1.518 -10.223 6.262 1.00 0.00 C ATOM 299 CD LYS A 18 -0.023 -10.464 6.130 1.00 0.00 C ATOM 300 CE LYS A 18 0.735 -9.157 5.963 1.00 0.00 C ATOM 301 NZ LYS A 18 2.071 -9.203 6.611 1.00 0.00 N ATOM 0 H LYS A 18 -2.762 -8.694 4.189 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.838 -10.771 3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.364 -10.741 5.313 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.167 -12.021 5.300 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.721 -9.153 6.206 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.856 -10.560 7.242 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.342 -10.988 7.013 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.169 -11.110 5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.854 -8.940 4.902 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.152 -8.342 6.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.555 -8.293 6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.957 -9.385 7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.638 -9.964 6.185 1.00 0.00 H new ATOM 315 N SER A 19 -3.909 -10.917 2.457 1.00 0.00 N ATOM 316 CA SER A 19 -4.774 -11.613 1.520 1.00 0.00 C ATOM 317 C SER A 19 -5.309 -10.661 0.456 1.00 0.00 C ATOM 318 O SER A 19 -5.321 -9.440 0.650 1.00 0.00 O ATOM 319 CB SER A 19 -5.935 -12.259 2.272 1.00 0.00 C ATOM 320 OG SER A 19 -5.521 -12.704 3.555 1.00 0.00 O ATOM 0 H SER A 19 -4.317 -10.075 2.863 1.00 0.00 H new ATOM 0 HA SER A 19 -4.188 -12.385 1.021 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.750 -11.543 2.376 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.322 -13.101 1.698 1.00 0.00 H new ATOM 0 HG SER A 19 -6.280 -13.113 4.020 1.00 0.00 H new ATOM 326 N ARG A 20 -5.764 -11.232 -0.654 1.00 0.00 N ATOM 327 CA ARG A 20 -6.326 -10.460 -1.755 1.00 0.00 C ATOM 328 C ARG A 20 -7.565 -9.708 -1.297 1.00 0.00 C ATOM 329 O ARG A 20 -7.787 -8.565 -1.688 1.00 0.00 O ATOM 330 CB ARG A 20 -6.678 -11.381 -2.924 1.00 0.00 C ATOM 331 CG ARG A 20 -6.376 -10.778 -4.281 1.00 0.00 C ATOM 332 CD ARG A 20 -5.967 -11.847 -5.282 1.00 0.00 C ATOM 333 NE ARG A 20 -4.795 -11.450 -6.059 1.00 0.00 N ATOM 334 CZ ARG A 20 -3.740 -12.234 -6.272 1.00 0.00 C ATOM 335 NH1 ARG A 20 -3.708 -13.467 -5.776 1.00 0.00 N ATOM 336 NH2 ARG A 20 -2.713 -11.784 -6.980 1.00 0.00 N ATOM 0 H ARG A 20 -5.754 -12.239 -0.815 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.579 -9.738 -2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.126 -12.315 -2.819 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.738 -11.630 -2.874 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.255 -10.249 -4.650 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.578 -10.042 -4.185 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.754 -12.776 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.799 -12.048 -5.957 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.784 -10.514 -6.464 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.494 -13.817 -5.229 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.897 -14.063 -5.943 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.732 -10.838 -7.361 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.904 -12.384 -7.144 1.00 0.00 H new ATOM 350 N THR A 21 -8.332 -10.343 -0.423 1.00 0.00 N ATOM 351 CA THR A 21 -9.528 -9.745 0.145 1.00 0.00 C ATOM 352 C THR A 21 -9.208 -8.419 0.830 1.00 0.00 C ATOM 353 O THR A 21 -9.884 -7.409 0.617 1.00 0.00 O ATOM 354 CB THR A 21 -10.144 -10.709 1.165 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.162 -11.693 1.536 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.359 -11.404 0.583 1.00 0.00 C ATOM 0 H THR A 21 -8.141 -11.288 -0.088 1.00 0.00 H new ATOM 0 HA THR A 21 -10.233 -9.553 -0.664 1.00 0.00 H new ATOM 0 HB THR A 21 -10.457 -10.141 2.041 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.550 -12.312 2.190 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.780 -12.083 1.325 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.106 -10.660 0.307 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.066 -11.969 -0.302 1.00 0.00 H new ATOM 364 N ILE A 22 -8.135 -8.423 1.607 1.00 0.00 N ATOM 365 CA ILE A 22 -7.686 -7.234 2.299 1.00 0.00 C ATOM 366 C ILE A 22 -7.177 -6.194 1.306 1.00 0.00 C ATOM 367 O ILE A 22 -7.428 -5.003 1.459 1.00 0.00 O ATOM 368 CB ILE A 22 -6.569 -7.571 3.309 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.134 -8.378 4.479 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.907 -6.302 3.812 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.209 -9.475 4.961 1.00 0.00 C ATOM 0 H ILE A 22 -7.557 -9.247 1.772 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.539 -6.825 2.841 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.816 -8.175 2.803 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.345 -7.702 5.308 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.084 -8.821 4.179 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.122 -6.559 4.523 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.473 -5.761 2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.650 -5.674 4.303 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.675 -10.005 5.792 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.018 -10.174 4.146 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.267 -9.037 5.292 1.00 0.00 H new ATOM 382 N LEU A 23 -6.452 -6.657 0.299 1.00 0.00 N ATOM 383 CA LEU A 23 -5.873 -5.770 -0.702 1.00 0.00 C ATOM 384 C LEU A 23 -6.972 -5.041 -1.469 1.00 0.00 C ATOM 385 O LEU A 23 -6.899 -3.829 -1.686 1.00 0.00 O ATOM 386 CB LEU A 23 -5.001 -6.582 -1.671 1.00 0.00 C ATOM 387 CG LEU A 23 -3.766 -5.868 -2.247 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.660 -6.106 -3.736 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.785 -4.379 -1.958 1.00 0.00 C ATOM 0 H LEU A 23 -6.249 -7.646 0.152 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.254 -5.027 -0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.665 -7.482 -1.155 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.626 -6.906 -2.503 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.891 -6.291 -1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.780 -5.593 -4.125 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.571 -7.175 -3.928 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.552 -5.722 -4.230 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.895 -3.915 -2.382 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.674 -3.933 -2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.799 -4.218 -0.880 1.00 0.00 H new ATOM 401 N GLN A 24 -8.005 -5.778 -1.840 1.00 0.00 N ATOM 402 CA GLN A 24 -9.116 -5.213 -2.591 1.00 0.00 C ATOM 403 C GLN A 24 -9.898 -4.212 -1.748 1.00 0.00 C ATOM 404 O GLN A 24 -10.369 -3.197 -2.256 1.00 0.00 O ATOM 405 CB GLN A 24 -10.040 -6.321 -3.090 1.00 0.00 C ATOM 406 CG GLN A 24 -9.375 -7.270 -4.076 1.00 0.00 C ATOM 407 CD GLN A 24 -9.825 -7.046 -5.505 1.00 0.00 C ATOM 408 OE1 GLN A 24 -11.019 -7.058 -5.802 1.00 0.00 O ATOM 409 NE2 GLN A 24 -8.870 -6.847 -6.402 1.00 0.00 N ATOM 0 H GLN A 24 -8.099 -6.772 -1.633 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.705 -4.683 -3.450 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.402 -6.893 -2.236 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.912 -5.870 -3.564 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.294 -7.147 -4.018 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.595 -8.298 -3.788 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.892 -6.845 -6.113 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.113 -6.696 -7.381 1.00 0.00 H new ATOM 418 N GLN A 25 -10.021 -4.488 -0.453 1.00 0.00 N ATOM 419 CA GLN A 25 -10.734 -3.587 0.447 1.00 0.00 C ATOM 420 C GLN A 25 -9.869 -2.376 0.799 1.00 0.00 C ATOM 421 O GLN A 25 -10.381 -1.268 0.966 1.00 0.00 O ATOM 422 CB GLN A 25 -11.183 -4.329 1.718 1.00 0.00 C ATOM 423 CG GLN A 25 -10.202 -4.251 2.878 1.00 0.00 C ATOM 424 CD GLN A 25 -10.358 -5.398 3.855 1.00 0.00 C ATOM 425 OE1 GLN A 25 -10.627 -6.584 3.336 1.00 0.00 O flip ATOM 426 NE2 GLN A 25 -10.243 -5.216 5.068 1.00 0.00 N flip ATOM 0 H GLN A 25 -9.640 -5.322 -0.006 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.625 -3.227 -0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -12.141 -3.921 2.041 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.350 -5.377 1.471 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.184 -4.248 2.488 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.344 -3.308 3.406 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -10.035 -4.284 5.426 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -10.356 -5.997 5.714 1.00 0.00 H new ATOM 435 N HIS A 26 -8.557 -2.580 0.866 1.00 0.00 N ATOM 436 CA HIS A 26 -7.635 -1.498 1.175 1.00 0.00 C ATOM 437 C HIS A 26 -7.637 -0.471 0.056 1.00 0.00 C ATOM 438 O HIS A 26 -7.630 0.723 0.316 1.00 0.00 O ATOM 439 CB HIS A 26 -6.202 -2.023 1.407 1.00 0.00 C ATOM 440 CG HIS A 26 -5.156 -0.939 1.427 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.575 -0.265 0.395 1.00 0.00 N flip ATOM 442 CD2 HIS A 26 -4.644 -0.373 2.585 1.00 0.00 C flip ATOM 443 CE1 HIS A 26 -3.734 0.702 0.914 1.00 0.00 C flip ATOM 444 NE2 HIS A 26 -3.798 0.610 2.223 1.00 0.00 N flip ATOM 0 H HIS A 26 -8.111 -3.484 0.710 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.974 -1.027 2.098 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.171 -2.563 2.353 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.956 -2.739 0.623 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.881 -0.668 3.596 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.136 1.402 0.349 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.280 1.200 2.874 1.00 0.00 H new ATOM 452 N MET A 27 -7.589 -0.944 -1.188 1.00 0.00 N ATOM 453 CA MET A 27 -7.458 -0.055 -2.340 1.00 0.00 C ATOM 454 C MET A 27 -8.664 0.873 -2.484 1.00 0.00 C ATOM 455 O MET A 27 -8.568 1.931 -3.112 1.00 0.00 O ATOM 456 CB MET A 27 -7.236 -0.857 -3.622 1.00 0.00 C ATOM 457 CG MET A 27 -5.767 -1.105 -3.929 1.00 0.00 C ATOM 458 SD MET A 27 -5.511 -1.966 -5.493 1.00 0.00 S ATOM 459 CE MET A 27 -3.839 -2.569 -5.269 1.00 0.00 C ATOM 0 H MET A 27 -7.639 -1.935 -1.423 1.00 0.00 H new ATOM 0 HA MET A 27 -6.583 0.572 -2.168 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.749 -1.815 -3.537 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.690 -0.326 -4.458 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.241 -0.151 -3.955 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.326 -1.690 -3.122 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.229 -2.277 -6.124 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.417 -2.141 -4.360 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.852 -3.656 -5.187 1.00 0.00 H new ATOM 469 N LYS A 28 -9.738 0.549 -1.779 1.00 0.00 N ATOM 470 CA LYS A 28 -10.896 1.427 -1.714 1.00 0.00 C ATOM 471 C LYS A 28 -10.567 2.675 -0.902 1.00 0.00 C ATOM 472 O LYS A 28 -10.646 3.793 -1.410 1.00 0.00 O ATOM 473 CB LYS A 28 -12.089 0.699 -1.095 1.00 0.00 C ATOM 474 CG LYS A 28 -13.107 0.228 -2.114 1.00 0.00 C ATOM 475 CD LYS A 28 -12.603 -0.980 -2.885 1.00 0.00 C ATOM 476 CE LYS A 28 -12.739 -0.780 -4.384 1.00 0.00 C ATOM 477 NZ LYS A 28 -12.306 -1.979 -5.144 1.00 0.00 N ATOM 0 H LYS A 28 -9.831 -0.315 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.159 1.724 -2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.727 -0.161 -0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.580 1.363 -0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.039 -0.024 -1.609 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.330 1.038 -2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.558 -1.163 -2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.163 -1.865 -2.583 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.777 -0.551 -4.627 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.143 0.079 -4.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.414 -1.802 -6.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.308 -2.183 -4.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.891 -2.794 -4.870 1.00 0.00 H new ATOM 491 N LYS A 29 -10.104 2.469 0.329 1.00 0.00 N ATOM 492 CA LYS A 29 -9.709 3.575 1.197 1.00 0.00 C ATOM 493 C LYS A 29 -8.321 4.091 0.825 1.00 0.00 C ATOM 494 O LYS A 29 -7.902 5.155 1.269 1.00 0.00 O ATOM 495 CB LYS A 29 -9.739 3.142 2.666 1.00 0.00 C ATOM 496 CG LYS A 29 -8.711 2.080 3.017 1.00 0.00 C ATOM 497 CD LYS A 29 -9.377 0.794 3.473 1.00 0.00 C ATOM 498 CE LYS A 29 -9.272 0.613 4.978 1.00 0.00 C ATOM 499 NZ LYS A 29 -10.569 0.207 5.583 1.00 0.00 N ATOM 0 H LYS A 29 -9.993 1.546 0.748 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.424 4.386 1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.573 4.016 3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.733 2.763 2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.083 1.878 2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.056 2.452 3.805 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.427 0.803 3.179 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.913 -0.055 2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.517 -0.141 5.201 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.936 1.545 5.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.453 0.095 6.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.284 0.938 5.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.878 -0.696 5.169 1.00 0.00 H new ATOM 513 N CYS A 30 -7.631 3.343 -0.021 1.00 0.00 N ATOM 514 CA CYS A 30 -6.324 3.738 -0.509 1.00 0.00 C ATOM 515 C CYS A 30 -6.458 5.020 -1.319 1.00 0.00 C ATOM 516 O CYS A 30 -5.805 6.023 -1.030 1.00 0.00 O ATOM 517 CB CYS A 30 -5.736 2.612 -1.368 1.00 0.00 C ATOM 518 SG CYS A 30 -4.003 2.836 -1.874 1.00 0.00 S ATOM 0 H CYS A 30 -7.961 2.450 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.652 3.921 0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.817 1.677 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.347 2.506 -2.264 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.931 2.873 -3.171 1.00 0.00 H new