USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 182 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 13 CYS SG : rot 180:sc= -0.729 USER MOD Set 1.2: A 16 CYS SG : rot -54:sc= -0.857 USER MOD Set 1.3: A 18 LYS NZ :NH3+ -136:sc= 0 (180deg=0) USER MOD Set 1.4: A 29 HIS : no HE2:sc= -1.93 X(o=-3.9,f=-3.5) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -0.372 K(o=-3.9,f=-4.9) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 159:sc= -0.103 (180deg=-0.621) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.156 K(o=-0.16,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 11.960 -1.703 0.254 1.00 0.00 N ATOM 104 CA PRO A 10 12.040 -0.650 -0.763 1.00 0.00 C ATOM 105 C PRO A 10 10.678 -0.322 -1.365 1.00 0.00 C ATOM 106 O PRO A 10 10.486 0.749 -1.943 1.00 0.00 O ATOM 107 CB PRO A 10 12.963 -1.253 -1.826 1.00 0.00 C ATOM 108 CG PRO A 10 12.816 -2.726 -1.663 1.00 0.00 C ATOM 109 CD PRO A 10 12.581 -2.960 -0.197 1.00 0.00 C ATOM 0 HA PRO A 10 12.402 0.291 -0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.674 -0.935 -2.828 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.996 -0.939 -1.677 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.983 -3.103 -2.257 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.711 -3.247 -2.003 1.00 0.00 H new ATOM 0 HD2 PRO A 10 11.927 -3.815 -0.026 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.513 -3.161 0.332 1.00 0.00 H new ATOM 117 N TYR A 11 9.736 -1.247 -1.226 1.00 0.00 N ATOM 118 CA TYR A 11 8.392 -1.056 -1.758 1.00 0.00 C ATOM 119 C TYR A 11 7.402 -0.745 -0.640 1.00 0.00 C ATOM 120 O TYR A 11 7.532 -1.246 0.477 1.00 0.00 O ATOM 121 CB TYR A 11 7.941 -2.303 -2.521 1.00 0.00 C ATOM 122 CG TYR A 11 8.974 -2.824 -3.494 1.00 0.00 C ATOM 123 CD1 TYR A 11 9.016 -2.365 -4.805 1.00 0.00 C ATOM 124 CD2 TYR A 11 9.908 -3.776 -3.103 1.00 0.00 C ATOM 125 CE1 TYR A 11 9.958 -2.839 -5.698 1.00 0.00 C ATOM 126 CE2 TYR A 11 10.854 -4.254 -3.988 1.00 0.00 C ATOM 127 CZ TYR A 11 10.875 -3.783 -5.285 1.00 0.00 C ATOM 128 OH TYR A 11 11.816 -4.258 -6.170 1.00 0.00 O ATOM 0 H TYR A 11 9.878 -2.137 -0.749 1.00 0.00 H new ATOM 0 HA TYR A 11 8.417 -0.208 -2.442 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.699 -3.089 -1.805 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.025 -2.074 -3.065 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.300 -1.625 -5.132 1.00 0.00 H new ATOM 0 HD2 TYR A 11 9.894 -4.148 -2.089 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.976 -2.472 -6.714 1.00 0.00 H new ATOM 0 HE2 TYR A 11 11.574 -4.993 -3.667 1.00 0.00 H new ATOM 0 HH TYR A 11 12.386 -4.916 -5.720 1.00 0.00 H new ATOM 138 N GLY A 12 6.411 0.085 -0.949 1.00 0.00 N ATOM 139 CA GLY A 12 5.413 0.449 0.039 1.00 0.00 C ATOM 140 C GLY A 12 4.138 0.975 -0.591 1.00 0.00 C ATOM 141 O GLY A 12 4.162 1.527 -1.691 1.00 0.00 O ATOM 0 H GLY A 12 6.281 0.512 -1.866 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.179 -0.421 0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.825 1.207 0.705 1.00 0.00 H new ATOM 145 N CYS A 13 3.020 0.803 0.107 1.00 0.00 N ATOM 146 CA CYS A 13 1.729 1.262 -0.391 1.00 0.00 C ATOM 147 C CYS A 13 1.469 2.707 0.024 1.00 0.00 C ATOM 148 O CYS A 13 1.856 3.131 1.111 1.00 0.00 O ATOM 149 CB CYS A 13 0.608 0.360 0.131 1.00 0.00 C ATOM 150 SG CYS A 13 -1.051 0.815 -0.468 1.00 0.00 S ATOM 0 H CYS A 13 2.982 0.349 1.020 1.00 0.00 H new ATOM 0 HA CYS A 13 1.749 1.213 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.818 -0.669 -0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.610 0.389 1.221 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.931 -0.005 0.025 1.00 0.00 H new ATOM 155 N ASN A 14 0.809 3.458 -0.852 1.00 0.00 N ATOM 156 CA ASN A 14 0.497 4.856 -0.578 1.00 0.00 C ATOM 157 C ASN A 14 -0.953 5.012 -0.130 1.00 0.00 C ATOM 158 O ASN A 14 -1.268 5.864 0.701 1.00 0.00 O ATOM 159 CB ASN A 14 0.753 5.711 -1.821 1.00 0.00 C ATOM 160 CG ASN A 14 2.095 5.413 -2.461 1.00 0.00 C ATOM 161 OD1 ASN A 14 2.170 5.077 -3.643 1.00 0.00 O ATOM 162 ND2 ASN A 14 3.163 5.536 -1.681 1.00 0.00 N ATOM 0 H ASN A 14 0.480 3.122 -1.757 1.00 0.00 H new ATOM 0 HA ASN A 14 1.147 5.196 0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.040 5.537 -2.548 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.710 6.766 -1.549 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.093 5.349 -2.056 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.053 5.817 -0.707 1.00 0.00 H new ATOM 169 N GLU A 15 -1.831 4.182 -0.685 1.00 0.00 N ATOM 170 CA GLU A 15 -3.247 4.228 -0.342 1.00 0.00 C ATOM 171 C GLU A 15 -3.442 4.215 1.171 1.00 0.00 C ATOM 172 O GLU A 15 -3.985 5.158 1.747 1.00 0.00 O ATOM 173 CB GLU A 15 -3.986 3.046 -0.973 1.00 0.00 C ATOM 174 CG GLU A 15 -4.446 3.305 -2.397 1.00 0.00 C ATOM 175 CD GLU A 15 -3.289 3.509 -3.356 1.00 0.00 C ATOM 176 OE1 GLU A 15 -2.298 2.755 -3.258 1.00 0.00 O ATOM 177 OE2 GLU A 15 -3.373 4.423 -4.203 1.00 0.00 O ATOM 0 H GLU A 15 -1.586 3.470 -1.374 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.659 5.157 -0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.333 2.174 -0.964 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.853 2.801 -0.359 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.052 2.465 -2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.086 4.187 -2.413 1.00 0.00 H new ATOM 184 N CYS A 16 -2.994 3.139 1.810 1.00 0.00 N ATOM 185 CA CYS A 16 -3.119 3.001 3.256 1.00 0.00 C ATOM 186 C CYS A 16 -1.825 3.409 3.955 1.00 0.00 C ATOM 187 O CYS A 16 -1.845 4.143 4.942 1.00 0.00 O ATOM 188 CB CYS A 16 -3.476 1.559 3.622 1.00 0.00 C ATOM 189 SG CYS A 16 -2.136 0.362 3.323 1.00 0.00 S ATOM 0 H CYS A 16 -2.541 2.350 1.349 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.917 3.663 3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.754 1.521 4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.353 1.257 3.050 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.734 0.459 2.090 1.00 0.00 H new ATOM 194 N GLY A 17 -0.700 2.928 3.434 1.00 0.00 N ATOM 195 CA GLY A 17 0.587 3.253 4.020 1.00 0.00 C ATOM 196 C GLY A 17 1.279 2.040 4.609 1.00 0.00 C ATOM 197 O GLY A 17 1.858 2.111 5.694 1.00 0.00 O ATOM 0 H GLY A 17 -0.657 2.319 2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.227 3.699 3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.449 4.003 4.799 1.00 0.00 H new ATOM 201 N LYS A 18 1.219 0.922 3.895 1.00 0.00 N ATOM 202 CA LYS A 18 1.844 -0.314 4.352 1.00 0.00 C ATOM 203 C LYS A 18 3.244 -0.466 3.764 1.00 0.00 C ATOM 204 O LYS A 18 3.743 0.433 3.086 1.00 0.00 O ATOM 205 CB LYS A 18 0.984 -1.519 3.966 1.00 0.00 C ATOM 206 CG LYS A 18 0.019 -1.952 5.057 1.00 0.00 C ATOM 207 CD LYS A 18 -1.062 -2.870 4.513 1.00 0.00 C ATOM 208 CE LYS A 18 -0.566 -4.303 4.389 1.00 0.00 C ATOM 209 NZ LYS A 18 -1.689 -5.281 4.403 1.00 0.00 N ATOM 0 H LYS A 18 0.743 0.846 2.996 1.00 0.00 H new ATOM 0 HA LYS A 18 1.928 -0.269 5.438 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.418 -1.277 3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.637 -2.356 3.717 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.568 -2.464 5.848 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.442 -1.072 5.507 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.931 -2.840 5.170 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.388 -2.511 3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.000 -4.413 3.464 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.118 -4.523 5.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.444 -6.082 5.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.548 -4.818 4.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.860 -5.627 3.437 1.00 0.00 H new ATOM 223 N ASP A 19 3.870 -1.608 4.026 1.00 0.00 N ATOM 224 CA ASP A 19 5.210 -1.878 3.520 1.00 0.00 C ATOM 225 C ASP A 19 5.323 -3.316 3.023 1.00 0.00 C ATOM 226 O ASP A 19 4.640 -4.211 3.519 1.00 0.00 O ATOM 227 CB ASP A 19 6.251 -1.619 4.610 1.00 0.00 C ATOM 228 CG ASP A 19 5.882 -0.447 5.498 1.00 0.00 C ATOM 229 OD1 ASP A 19 6.189 0.703 5.120 1.00 0.00 O ATOM 230 OD2 ASP A 19 5.285 -0.680 6.569 1.00 0.00 O ATOM 0 H ASP A 19 3.471 -2.361 4.586 1.00 0.00 H new ATOM 0 HA ASP A 19 5.398 -1.207 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.362 -2.514 5.222 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.219 -1.429 4.146 1.00 0.00 H new ATOM 235 N PHE A 20 6.190 -3.529 2.038 1.00 0.00 N ATOM 236 CA PHE A 20 6.391 -4.857 1.471 1.00 0.00 C ATOM 237 C PHE A 20 7.811 -5.010 0.934 1.00 0.00 C ATOM 238 O PHE A 20 8.259 -4.223 0.100 1.00 0.00 O ATOM 239 CB PHE A 20 5.380 -5.116 0.352 1.00 0.00 C ATOM 240 CG PHE A 20 3.977 -4.716 0.709 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.554 -3.407 0.548 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.081 -5.650 1.204 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.263 -3.036 0.875 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.789 -5.285 1.533 1.00 0.00 C ATOM 245 CZ PHE A 20 1.379 -3.976 1.367 1.00 0.00 C ATOM 0 H PHE A 20 6.764 -2.799 1.616 1.00 0.00 H new ATOM 0 HA PHE A 20 6.240 -5.589 2.264 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.689 -4.571 -0.540 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.394 -6.176 0.098 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.241 -2.668 0.163 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.396 -6.675 1.334 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.946 -2.012 0.746 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.101 -6.022 1.919 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.370 -3.689 1.621 1.00 0.00 H new ATOM 255 N SER A 21 8.515 -6.028 1.418 1.00 0.00 N ATOM 256 CA SER A 21 9.886 -6.282 0.991 1.00 0.00 C ATOM 257 C SER A 21 9.943 -6.575 -0.506 1.00 0.00 C ATOM 258 O SER A 21 10.809 -6.066 -1.216 1.00 0.00 O ATOM 259 CB SER A 21 10.478 -7.456 1.774 1.00 0.00 C ATOM 260 OG SER A 21 11.739 -7.833 1.251 1.00 0.00 O ATOM 0 H SER A 21 8.158 -6.691 2.107 1.00 0.00 H new ATOM 0 HA SER A 21 10.474 -5.387 1.192 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.583 -7.181 2.823 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.796 -8.305 1.734 1.00 0.00 H new ATOM 0 HG SER A 21 12.097 -8.584 1.769 1.00 0.00 H new ATOM 266 N SER A 22 9.012 -7.399 -0.977 1.00 0.00 N ATOM 267 CA SER A 22 8.957 -7.763 -2.388 1.00 0.00 C ATOM 268 C SER A 22 8.019 -6.835 -3.153 1.00 0.00 C ATOM 269 O SER A 22 7.062 -6.301 -2.592 1.00 0.00 O ATOM 270 CB SER A 22 8.497 -9.214 -2.544 1.00 0.00 C ATOM 271 OG SER A 22 9.060 -9.806 -3.702 1.00 0.00 O ATOM 0 H SER A 22 8.286 -7.827 -0.402 1.00 0.00 H new ATOM 0 HA SER A 22 9.959 -7.660 -2.804 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.785 -9.787 -1.662 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.409 -9.249 -2.606 1.00 0.00 H new ATOM 0 HG SER A 22 8.752 -10.733 -3.778 1.00 0.00 H new ATOM 277 N LYS A 23 8.300 -6.648 -4.438 1.00 0.00 N ATOM 278 CA LYS A 23 7.482 -5.786 -5.283 1.00 0.00 C ATOM 279 C LYS A 23 6.115 -6.412 -5.537 1.00 0.00 C ATOM 280 O LYS A 23 5.097 -5.720 -5.550 1.00 0.00 O ATOM 281 CB LYS A 23 8.190 -5.522 -6.614 1.00 0.00 C ATOM 282 CG LYS A 23 7.337 -4.765 -7.617 1.00 0.00 C ATOM 283 CD LYS A 23 8.192 -4.006 -8.617 1.00 0.00 C ATOM 284 CE LYS A 23 7.340 -3.332 -9.682 1.00 0.00 C ATOM 285 NZ LYS A 23 6.949 -4.281 -10.761 1.00 0.00 N ATOM 0 H LYS A 23 9.089 -7.082 -4.917 1.00 0.00 H new ATOM 0 HA LYS A 23 7.337 -4.840 -4.762 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.102 -4.956 -6.425 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.491 -6.474 -7.051 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.690 -5.464 -8.147 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.687 -4.067 -7.089 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.784 -3.255 -8.094 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.894 -4.692 -9.091 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.444 -2.917 -9.221 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.892 -2.498 -10.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.112 -3.916 -11.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.734 -4.383 -11.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.727 -5.208 -10.345 1.00 0.00 H new ATOM 299 N SER A 24 6.099 -7.726 -5.739 1.00 0.00 N ATOM 300 CA SER A 24 4.857 -8.445 -5.995 1.00 0.00 C ATOM 301 C SER A 24 3.871 -8.253 -4.847 1.00 0.00 C ATOM 302 O SER A 24 2.735 -7.826 -5.054 1.00 0.00 O ATOM 303 CB SER A 24 5.138 -9.935 -6.197 1.00 0.00 C ATOM 304 OG SER A 24 6.103 -10.139 -7.214 1.00 0.00 O ATOM 0 H SER A 24 6.932 -8.314 -5.730 1.00 0.00 H new ATOM 0 HA SER A 24 4.412 -8.040 -6.904 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.492 -10.371 -5.263 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.214 -10.450 -6.460 1.00 0.00 H new ATOM 0 HG SER A 24 6.266 -11.099 -7.322 1.00 0.00 H new ATOM 310 N TYR A 25 4.314 -8.571 -3.636 1.00 0.00 N ATOM 311 CA TYR A 25 3.471 -8.436 -2.453 1.00 0.00 C ATOM 312 C TYR A 25 2.689 -7.127 -2.489 1.00 0.00 C ATOM 313 O TYR A 25 1.492 -7.097 -2.199 1.00 0.00 O ATOM 314 CB TYR A 25 4.323 -8.501 -1.184 1.00 0.00 C ATOM 315 CG TYR A 25 4.781 -9.898 -0.832 1.00 0.00 C ATOM 316 CD1 TYR A 25 3.872 -10.946 -0.742 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.121 -10.171 -0.590 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.286 -12.224 -0.420 1.00 0.00 C ATOM 319 CE2 TYR A 25 6.544 -11.446 -0.269 1.00 0.00 C ATOM 320 CZ TYR A 25 5.623 -12.469 -0.185 1.00 0.00 C ATOM 321 OH TYR A 25 6.039 -13.741 0.136 1.00 0.00 O ATOM 0 H TYR A 25 5.252 -8.924 -3.447 1.00 0.00 H new ATOM 0 HA TYR A 25 2.760 -9.262 -2.447 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.197 -7.862 -1.311 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.750 -8.095 -0.351 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.825 -10.758 -0.927 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.845 -9.372 -0.654 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.567 -13.027 -0.353 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.590 -11.641 -0.085 1.00 0.00 H new ATOM 0 HH TYR A 25 7.010 -13.744 0.269 1.00 0.00 H new ATOM 331 N LEU A 26 3.373 -6.046 -2.846 1.00 0.00 N ATOM 332 CA LEU A 26 2.744 -4.732 -2.921 1.00 0.00 C ATOM 333 C LEU A 26 1.691 -4.695 -4.024 1.00 0.00 C ATOM 334 O LEU A 26 0.513 -4.446 -3.763 1.00 0.00 O ATOM 335 CB LEU A 26 3.799 -3.653 -3.170 1.00 0.00 C ATOM 336 CG LEU A 26 3.271 -2.288 -3.613 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.544 -1.599 -2.469 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.409 -1.417 -4.126 1.00 0.00 C ATOM 0 H LEU A 26 4.364 -6.053 -3.088 1.00 0.00 H new ATOM 0 HA LEU A 26 2.252 -4.537 -1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.375 -3.518 -2.254 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.490 -4.017 -3.930 1.00 0.00 H new ATOM 0 HG LEU A 26 2.562 -2.441 -4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.176 -0.629 -2.804 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.704 -2.215 -2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.230 -1.458 -1.634 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.015 -0.449 -4.437 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.142 -1.272 -3.333 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.886 -1.905 -4.976 1.00 0.00 H new ATOM 350 N ILE A 27 2.123 -4.945 -5.255 1.00 0.00 N ATOM 351 CA ILE A 27 1.217 -4.943 -6.397 1.00 0.00 C ATOM 352 C ILE A 27 -0.056 -5.725 -6.090 1.00 0.00 C ATOM 353 O ILE A 27 -1.160 -5.284 -6.410 1.00 0.00 O ATOM 354 CB ILE A 27 1.886 -5.543 -7.648 1.00 0.00 C ATOM 355 CG1 ILE A 27 3.142 -4.750 -8.011 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.908 -5.562 -8.813 1.00 0.00 C ATOM 357 CD1 ILE A 27 4.013 -5.436 -9.040 1.00 0.00 C ATOM 0 H ILE A 27 3.094 -5.151 -5.487 1.00 0.00 H new ATOM 0 HA ILE A 27 0.962 -3.902 -6.596 1.00 0.00 H new ATOM 0 HB ILE A 27 2.179 -6.570 -7.429 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.847 -3.772 -8.390 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.727 -4.578 -7.108 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.395 -5.989 -9.690 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.040 -6.167 -8.550 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.587 -4.544 -9.035 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.885 -4.817 -9.249 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.338 -6.403 -8.655 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.444 -5.583 -9.958 1.00 0.00 H new ATOM 369 N VAL A 28 0.106 -6.887 -5.466 1.00 0.00 N ATOM 370 CA VAL A 28 -1.030 -7.730 -5.113 1.00 0.00 C ATOM 371 C VAL A 28 -1.913 -7.054 -4.070 1.00 0.00 C ATOM 372 O VAL A 28 -3.138 -7.170 -4.108 1.00 0.00 O ATOM 373 CB VAL A 28 -0.569 -9.096 -4.571 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.763 -9.920 -4.114 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.234 -9.843 -5.625 1.00 0.00 C ATOM 0 H VAL A 28 1.013 -7.266 -5.194 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.604 -7.885 -6.026 1.00 0.00 H new ATOM 0 HB VAL A 28 0.076 -8.927 -3.709 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.418 -10.882 -3.734 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.292 -9.387 -3.324 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.436 -10.083 -4.956 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.552 -10.806 -5.225 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.385 -10.003 -6.508 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.111 -9.256 -5.898 1.00 0.00 H new ATOM 385 N HIS A 29 -1.282 -6.346 -3.138 1.00 0.00 N ATOM 386 CA HIS A 29 -2.011 -5.648 -2.084 1.00 0.00 C ATOM 387 C HIS A 29 -2.784 -4.462 -2.652 1.00 0.00 C ATOM 388 O HIS A 29 -3.995 -4.352 -2.463 1.00 0.00 O ATOM 389 CB HIS A 29 -1.046 -5.171 -0.998 1.00 0.00 C ATOM 390 CG HIS A 29 -1.675 -4.245 -0.004 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.365 -4.687 1.105 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.714 -2.892 0.045 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.802 -3.647 1.792 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.420 -2.546 1.171 1.00 0.00 N ATOM 0 H HIS A 29 -0.269 -6.240 -3.091 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.724 -6.346 -1.645 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.646 -6.038 -0.472 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.202 -4.667 -1.469 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.515 -5.664 1.356 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.272 -2.212 -0.668 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.375 -3.690 2.707 1.00 0.00 H new ATOM 402 N GLN A 30 -2.075 -3.577 -3.346 1.00 0.00 N ATOM 403 CA GLN A 30 -2.696 -2.398 -3.939 1.00 0.00 C ATOM 404 C GLN A 30 -4.059 -2.740 -4.531 1.00 0.00 C ATOM 405 O GLN A 30 -4.922 -1.873 -4.668 1.00 0.00 O ATOM 406 CB GLN A 30 -1.789 -1.809 -5.021 1.00 0.00 C ATOM 407 CG GLN A 30 -0.731 -0.862 -4.480 1.00 0.00 C ATOM 408 CD GLN A 30 -0.246 0.128 -5.520 1.00 0.00 C ATOM 409 OE1 GLN A 30 -0.814 0.231 -6.608 1.00 0.00 O ATOM 410 NE2 GLN A 30 0.809 0.864 -5.191 1.00 0.00 N ATOM 0 H GLN A 30 -1.071 -3.654 -3.511 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.839 -1.658 -3.152 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.297 -2.623 -5.554 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.403 -1.277 -5.748 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.138 -0.318 -3.628 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.116 -1.441 -4.113 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.249 0.746 -4.278 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.180 1.548 -5.851 1.00 0.00 H new ATOM 419 N ARG A 31 -4.245 -4.009 -4.881 1.00 0.00 N ATOM 420 CA ARG A 31 -5.503 -4.465 -5.459 1.00 0.00 C ATOM 421 C ARG A 31 -6.664 -4.217 -4.501 1.00 0.00 C ATOM 422 O ARG A 31 -7.724 -3.738 -4.904 1.00 0.00 O ATOM 423 CB ARG A 31 -5.421 -5.953 -5.804 1.00 0.00 C ATOM 424 CG ARG A 31 -4.415 -6.269 -6.899 1.00 0.00 C ATOM 425 CD ARG A 31 -4.348 -7.762 -7.179 1.00 0.00 C ATOM 426 NE ARG A 31 -3.280 -8.096 -8.118 1.00 0.00 N ATOM 427 CZ ARG A 31 -3.417 -8.038 -9.438 1.00 0.00 C ATOM 428 NH1 ARG A 31 -4.571 -7.660 -9.972 1.00 0.00 N ATOM 429 NH2 ARG A 31 -2.399 -8.357 -10.227 1.00 0.00 N ATOM 0 H ARG A 31 -3.541 -4.739 -4.774 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.681 -3.897 -6.372 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.156 -6.512 -4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.406 -6.300 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.689 -5.739 -7.811 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.429 -5.908 -6.605 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.190 -8.299 -6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.303 -8.098 -7.582 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.380 -8.390 -7.739 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.356 -7.413 -9.369 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.674 -7.616 -10.986 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.510 -8.647 -9.820 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.506 -8.312 -11.240 1.00 0.00 H new ATOM 443 N ILE A 32 -6.457 -4.548 -3.231 1.00 0.00 N ATOM 444 CA ILE A 32 -7.485 -4.361 -2.215 1.00 0.00 C ATOM 445 C ILE A 32 -7.972 -2.917 -2.185 1.00 0.00 C ATOM 446 O ILE A 32 -8.991 -2.606 -1.567 1.00 0.00 O ATOM 447 CB ILE A 32 -6.971 -4.747 -0.815 1.00 0.00 C ATOM 448 CG1 ILE A 32 -5.965 -3.710 -0.314 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.342 -6.132 -0.845 1.00 0.00 C ATOM 450 CD1 ILE A 32 -6.015 -3.493 1.182 1.00 0.00 C ATOM 0 H ILE A 32 -5.586 -4.947 -2.881 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.314 -5.016 -2.482 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.816 -4.768 -0.127 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.960 -4.026 -0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.152 -2.761 -0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -5.984 -6.390 0.151 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.085 -6.862 -1.164 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.506 -6.137 -1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.275 -2.745 1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -7.009 -3.147 1.466 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.798 -4.431 1.693 1.00 0.00 H new ATOM 462 N HIS A 33 -7.239 -2.036 -2.859 1.00 0.00 N ATOM 463 CA HIS A 33 -7.597 -0.624 -2.911 1.00 0.00 C ATOM 464 C HIS A 33 -8.158 -0.256 -4.282 1.00 0.00 C ATOM 465 O HIS A 33 -9.116 0.510 -4.388 1.00 0.00 O ATOM 466 CB HIS A 33 -6.379 0.245 -2.596 1.00 0.00 C ATOM 467 CG HIS A 33 -5.859 0.065 -1.203 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.575 0.423 -0.081 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.686 -0.440 -0.755 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.864 0.147 0.998 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.714 -0.378 0.617 1.00 0.00 N ATOM 0 H HIS A 33 -6.393 -2.276 -3.377 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.367 -0.442 -2.161 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.584 0.013 -3.305 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.642 1.292 -2.744 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.879 -0.821 -1.363 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.171 0.321 2.019 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.968 -0.687 1.240 1.00 0.00 H new