USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=11 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 46:sc= -1.06 USER MOD Set 1.2: A 16 CYS SG : rot -118:sc= -1.86 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.68 X(o=-5,f=-5) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.373 K(o=-5,f=-5.9) 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 18 LYS NZ :NH3+ -162:sc= -0.0351 (180deg=-0.257) 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+ -117:sc= -0.135 (180deg=-1.31) 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= -0.228 K(o=-0.23,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 11.824 -1.644 0.591 1.00 0.00 N ATOM 104 CA PRO A 10 11.986 -0.658 -0.481 1.00 0.00 C ATOM 105 C PRO A 10 10.663 -0.312 -1.156 1.00 0.00 C ATOM 106 O PRO A 10 10.513 0.764 -1.736 1.00 0.00 O ATOM 107 CB PRO A 10 12.923 -1.358 -1.469 1.00 0.00 C ATOM 108 CG PRO A 10 12.708 -2.813 -1.228 1.00 0.00 C ATOM 109 CD PRO A 10 12.408 -2.949 0.239 1.00 0.00 C ATOM 0 HA PRO A 10 12.371 0.291 -0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.687 -1.088 -2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.962 -1.077 -1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.883 -3.191 -1.832 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.592 -3.389 -1.501 1.00 0.00 H new ATOM 0 HD2 PRO A 10 11.713 -3.766 0.433 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.310 -3.154 0.816 1.00 0.00 H new ATOM 117 N TYR A 11 9.706 -1.230 -1.076 1.00 0.00 N ATOM 118 CA TYR A 11 8.396 -1.022 -1.680 1.00 0.00 C ATOM 119 C TYR A 11 7.340 -0.752 -0.613 1.00 0.00 C ATOM 120 O TYR A 11 7.254 -1.465 0.386 1.00 0.00 O ATOM 121 CB TYR A 11 7.996 -2.242 -2.512 1.00 0.00 C ATOM 122 CG TYR A 11 9.040 -2.653 -3.525 1.00 0.00 C ATOM 123 CD1 TYR A 11 9.081 -2.070 -4.786 1.00 0.00 C ATOM 124 CD2 TYR A 11 9.986 -3.625 -3.222 1.00 0.00 C ATOM 125 CE1 TYR A 11 10.033 -2.442 -5.715 1.00 0.00 C ATOM 126 CE2 TYR A 11 10.942 -4.003 -4.144 1.00 0.00 C ATOM 127 CZ TYR A 11 10.962 -3.409 -5.389 1.00 0.00 C ATOM 128 OH TYR A 11 11.912 -3.784 -6.311 1.00 0.00 O ATOM 0 H TYR A 11 9.813 -2.125 -0.599 1.00 0.00 H new ATOM 0 HA TYR A 11 8.459 -0.150 -2.331 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.802 -3.080 -1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.063 -2.026 -3.032 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.356 -1.313 -5.044 1.00 0.00 H new ATOM 0 HD2 TYR A 11 9.973 -4.093 -2.249 1.00 0.00 H new ATOM 0 HE1 TYR A 11 10.050 -1.979 -6.691 1.00 0.00 H new ATOM 0 HE2 TYR A 11 11.670 -4.760 -3.892 1.00 0.00 H new ATOM 0 HH TYR A 11 12.490 -4.474 -5.923 1.00 0.00 H new ATOM 138 N GLY A 12 6.536 0.284 -0.833 1.00 0.00 N ATOM 139 CA GLY A 12 5.496 0.631 0.117 1.00 0.00 C ATOM 140 C GLY A 12 4.242 1.150 -0.559 1.00 0.00 C ATOM 141 O GLY A 12 4.291 1.623 -1.695 1.00 0.00 O ATOM 0 H GLY A 12 6.587 0.889 -1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.247 -0.246 0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.874 1.388 0.804 1.00 0.00 H new ATOM 145 N CYS A 13 3.115 1.060 0.139 1.00 0.00 N ATOM 146 CA CYS A 13 1.842 1.523 -0.401 1.00 0.00 C ATOM 147 C CYS A 13 1.553 2.955 0.038 1.00 0.00 C ATOM 148 O CYS A 13 1.942 3.371 1.128 1.00 0.00 O ATOM 149 CB CYS A 13 0.708 0.601 0.050 1.00 0.00 C ATOM 150 SG CYS A 13 -0.950 1.153 -0.466 1.00 0.00 S ATOM 0 H CYS A 13 3.057 0.671 1.080 1.00 0.00 H new ATOM 0 HA CYS A 13 1.908 1.502 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.887 -0.398 -0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.730 0.520 1.137 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.920 1.506 -1.717 1.00 0.00 H new ATOM 155 N ASN A 14 0.867 3.704 -0.820 1.00 0.00 N ATOM 156 CA ASN A 14 0.526 5.090 -0.521 1.00 0.00 C ATOM 157 C ASN A 14 -0.933 5.211 -0.091 1.00 0.00 C ATOM 158 O ASN A 14 -1.274 6.036 0.756 1.00 0.00 O ATOM 159 CB ASN A 14 0.784 5.976 -1.741 1.00 0.00 C ATOM 160 CG ASN A 14 2.201 5.839 -2.265 1.00 0.00 C ATOM 161 OD1 ASN A 14 3.165 6.160 -1.571 1.00 0.00 O ATOM 162 ND2 ASN A 14 2.332 5.360 -3.497 1.00 0.00 N ATOM 0 H ASN A 14 0.537 3.374 -1.727 1.00 0.00 H new ATOM 0 HA ASN A 14 1.158 5.423 0.302 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.080 5.715 -2.531 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.596 7.017 -1.477 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.260 5.246 -3.904 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.504 5.107 -4.036 1.00 0.00 H new ATOM 169 N GLU A 15 -1.788 4.381 -0.681 1.00 0.00 N ATOM 170 CA GLU A 15 -3.211 4.396 -0.359 1.00 0.00 C ATOM 171 C GLU A 15 -3.427 4.340 1.151 1.00 0.00 C ATOM 172 O GLU A 15 -4.134 5.173 1.719 1.00 0.00 O ATOM 173 CB GLU A 15 -3.920 3.218 -1.030 1.00 0.00 C ATOM 174 CG GLU A 15 -4.254 3.462 -2.492 1.00 0.00 C ATOM 175 CD GLU A 15 -3.034 3.386 -3.390 1.00 0.00 C ATOM 176 OE1 GLU A 15 -2.327 2.357 -3.343 1.00 0.00 O ATOM 177 OE2 GLU A 15 -2.786 4.354 -4.138 1.00 0.00 O ATOM 0 H GLU A 15 -1.521 3.691 -1.383 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.633 5.328 -0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.288 2.333 -0.953 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.840 3.001 -0.487 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.989 2.727 -2.821 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.717 4.443 -2.596 1.00 0.00 H new ATOM 184 N CYS A 16 -2.813 3.353 1.795 1.00 0.00 N ATOM 185 CA CYS A 16 -2.938 3.187 3.238 1.00 0.00 C ATOM 186 C CYS A 16 -1.610 3.465 3.935 1.00 0.00 C ATOM 187 O CYS A 16 -1.562 4.161 4.948 1.00 0.00 O ATOM 188 CB CYS A 16 -3.414 1.771 3.570 1.00 0.00 C ATOM 189 SG CYS A 16 -2.160 0.480 3.289 1.00 0.00 S ATOM 0 H CYS A 16 -2.224 2.656 1.340 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.675 3.905 3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.725 1.739 4.614 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.294 1.545 2.968 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.589 -0.353 2.387 1.00 0.00 H new ATOM 194 N GLY A 17 -0.532 2.916 3.382 1.00 0.00 N ATOM 195 CA GLY A 17 0.783 3.117 3.963 1.00 0.00 C ATOM 196 C GLY A 17 1.455 1.811 4.341 1.00 0.00 C ATOM 197 O GLY A 17 2.347 1.786 5.190 1.00 0.00 O ATOM 0 H GLY A 17 -0.546 2.336 2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.412 3.654 3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.693 3.746 4.849 1.00 0.00 H new ATOM 201 N LYS A 18 1.027 0.723 3.710 1.00 0.00 N ATOM 202 CA LYS A 18 1.592 -0.593 3.984 1.00 0.00 C ATOM 203 C LYS A 18 3.036 -0.676 3.498 1.00 0.00 C ATOM 204 O LYS A 18 3.495 0.175 2.736 1.00 0.00 O ATOM 205 CB LYS A 18 0.752 -1.681 3.311 1.00 0.00 C ATOM 206 CG LYS A 18 0.740 -2.996 4.070 1.00 0.00 C ATOM 207 CD LYS A 18 0.122 -2.839 5.449 1.00 0.00 C ATOM 208 CE LYS A 18 -0.363 -4.172 5.999 1.00 0.00 C ATOM 209 NZ LYS A 18 -1.561 -4.670 5.269 1.00 0.00 N ATOM 0 H LYS A 18 0.290 0.727 3.005 1.00 0.00 H new ATOM 0 HA LYS A 18 1.581 -0.749 5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.272 -1.324 3.204 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.136 -1.855 2.306 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.181 -3.740 3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.759 -3.370 4.168 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.856 -2.409 6.131 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.713 -2.140 5.397 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.438 -4.908 5.927 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.602 -4.063 7.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.039 -5.395 5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.214 -3.880 5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.267 -5.083 4.361 1.00 0.00 H new ATOM 223 N ASP A 19 3.745 -1.708 3.941 1.00 0.00 N ATOM 224 CA ASP A 19 5.136 -1.904 3.549 1.00 0.00 C ATOM 225 C ASP A 19 5.386 -3.352 3.138 1.00 0.00 C ATOM 226 O ASP A 19 4.971 -4.284 3.827 1.00 0.00 O ATOM 227 CB ASP A 19 6.071 -1.519 4.697 1.00 0.00 C ATOM 228 CG ASP A 19 5.504 -0.406 5.556 1.00 0.00 C ATOM 229 OD1 ASP A 19 4.591 -0.685 6.361 1.00 0.00 O ATOM 230 OD2 ASP A 19 5.973 0.744 5.423 1.00 0.00 O ATOM 0 H ASP A 19 3.380 -2.422 4.572 1.00 0.00 H new ATOM 0 HA ASP A 19 5.340 -1.261 2.693 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.258 -2.395 5.319 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.032 -1.206 4.290 1.00 0.00 H new ATOM 235 N PHE A 20 6.065 -3.533 2.011 1.00 0.00 N ATOM 236 CA PHE A 20 6.369 -4.867 1.506 1.00 0.00 C ATOM 237 C PHE A 20 7.820 -4.957 1.045 1.00 0.00 C ATOM 238 O PHE A 20 8.348 -4.028 0.434 1.00 0.00 O ATOM 239 CB PHE A 20 5.432 -5.223 0.350 1.00 0.00 C ATOM 240 CG PHE A 20 3.984 -4.958 0.648 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.432 -3.709 0.411 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.175 -5.957 1.165 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.100 -3.462 0.686 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.842 -5.716 1.440 1.00 0.00 C ATOM 245 CZ PHE A 20 1.304 -4.467 1.200 1.00 0.00 C ATOM 0 H PHE A 20 6.416 -2.772 1.429 1.00 0.00 H new ATOM 0 HA PHE A 20 6.220 -5.578 2.318 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.723 -4.653 -0.532 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.557 -6.277 0.103 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.049 -2.920 0.007 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.591 -6.935 1.355 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.682 -2.484 0.499 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.222 -6.504 1.842 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.263 -4.276 1.414 1.00 0.00 H new ATOM 255 N SER A 21 8.461 -6.083 1.344 1.00 0.00 N ATOM 256 CA SER A 21 9.853 -6.294 0.965 1.00 0.00 C ATOM 257 C SER A 21 9.988 -6.442 -0.547 1.00 0.00 C ATOM 258 O SER A 21 10.851 -5.821 -1.168 1.00 0.00 O ATOM 259 CB SER A 21 10.410 -7.537 1.662 1.00 0.00 C ATOM 260 OG SER A 21 11.827 -7.552 1.622 1.00 0.00 O ATOM 0 H SER A 21 8.038 -6.863 1.848 1.00 0.00 H new ATOM 0 HA SER A 21 10.426 -5.422 1.280 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.072 -7.559 2.698 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.020 -8.434 1.180 1.00 0.00 H new ATOM 0 HG SER A 21 12.159 -8.355 2.075 1.00 0.00 H new ATOM 266 N SER A 22 9.128 -7.269 -1.134 1.00 0.00 N ATOM 267 CA SER A 22 9.153 -7.502 -2.573 1.00 0.00 C ATOM 268 C SER A 22 8.045 -6.718 -3.269 1.00 0.00 C ATOM 269 O SER A 22 6.989 -6.464 -2.689 1.00 0.00 O ATOM 270 CB SER A 22 9.002 -8.995 -2.871 1.00 0.00 C ATOM 271 OG SER A 22 10.226 -9.681 -2.674 1.00 0.00 O ATOM 0 H SER A 22 8.406 -7.788 -0.635 1.00 0.00 H new ATOM 0 HA SER A 22 10.114 -7.157 -2.956 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.234 -9.422 -2.226 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.666 -9.132 -3.899 1.00 0.00 H new ATOM 0 HG SER A 22 10.102 -10.633 -2.869 1.00 0.00 H new ATOM 277 N LYS A 23 8.293 -6.337 -4.518 1.00 0.00 N ATOM 278 CA LYS A 23 7.318 -5.583 -5.296 1.00 0.00 C ATOM 279 C LYS A 23 6.026 -6.377 -5.467 1.00 0.00 C ATOM 280 O LYS A 23 4.937 -5.875 -5.191 1.00 0.00 O ATOM 281 CB LYS A 23 7.895 -5.227 -6.668 1.00 0.00 C ATOM 282 CG LYS A 23 7.303 -3.964 -7.268 1.00 0.00 C ATOM 283 CD LYS A 23 8.080 -3.511 -8.493 1.00 0.00 C ATOM 284 CE LYS A 23 7.873 -4.457 -9.666 1.00 0.00 C ATOM 285 NZ LYS A 23 8.867 -5.566 -9.666 1.00 0.00 N ATOM 0 H LYS A 23 9.162 -6.539 -5.013 1.00 0.00 H new ATOM 0 HA LYS A 23 7.091 -4.665 -4.754 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.974 -5.105 -6.578 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.724 -6.059 -7.352 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.263 -4.143 -7.541 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.304 -3.170 -6.521 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.764 -2.506 -8.774 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.142 -3.456 -8.252 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.866 -4.872 -9.625 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.950 -3.900 -10.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.455 -5.505 -10.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.473 -5.489 -8.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.369 -6.479 -9.652 1.00 0.00 H new ATOM 299 N SER A 24 6.156 -7.619 -5.922 1.00 0.00 N ATOM 300 CA SER A 24 4.999 -8.481 -6.131 1.00 0.00 C ATOM 301 C SER A 24 3.972 -8.292 -5.018 1.00 0.00 C ATOM 302 O SER A 24 2.851 -7.846 -5.263 1.00 0.00 O ATOM 303 CB SER A 24 5.434 -9.947 -6.195 1.00 0.00 C ATOM 304 OG SER A 24 5.843 -10.301 -7.505 1.00 0.00 O ATOM 0 H SER A 24 7.051 -8.051 -6.153 1.00 0.00 H new ATOM 0 HA SER A 24 4.537 -8.204 -7.079 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.253 -10.117 -5.496 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.610 -10.588 -5.882 1.00 0.00 H new ATOM 0 HG SER A 24 6.118 -11.242 -7.519 1.00 0.00 H new ATOM 310 N TYR A 25 4.364 -8.634 -3.796 1.00 0.00 N ATOM 311 CA TYR A 25 3.478 -8.504 -2.645 1.00 0.00 C ATOM 312 C TYR A 25 2.673 -7.210 -2.720 1.00 0.00 C ATOM 313 O TYR A 25 1.444 -7.224 -2.639 1.00 0.00 O ATOM 314 CB TYR A 25 4.285 -8.541 -1.347 1.00 0.00 C ATOM 315 CG TYR A 25 4.897 -9.892 -1.053 1.00 0.00 C ATOM 316 CD1 TYR A 25 4.124 -11.046 -1.073 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.249 -10.015 -0.754 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.678 -12.283 -0.804 1.00 0.00 C ATOM 319 CE2 TYR A 25 6.812 -11.247 -0.485 1.00 0.00 C ATOM 320 CZ TYR A 25 6.023 -12.378 -0.511 1.00 0.00 C ATOM 321 OH TYR A 25 6.580 -13.607 -0.243 1.00 0.00 O ATOM 0 H TYR A 25 5.289 -9.003 -3.577 1.00 0.00 H new ATOM 0 HA TYR A 25 2.783 -9.344 -2.657 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.079 -7.796 -1.401 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.637 -8.257 -0.518 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.071 -10.975 -1.303 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.870 -9.132 -0.732 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.062 -13.170 -0.823 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.864 -11.324 -0.255 1.00 0.00 H new ATOM 0 HH TYR A 25 7.536 -13.499 -0.057 1.00 0.00 H new ATOM 331 N LEU A 26 3.375 -6.093 -2.877 1.00 0.00 N ATOM 332 CA LEU A 26 2.727 -4.789 -2.964 1.00 0.00 C ATOM 333 C LEU A 26 1.702 -4.765 -4.093 1.00 0.00 C ATOM 334 O LEU A 26 0.549 -4.384 -3.889 1.00 0.00 O ATOM 335 CB LEU A 26 3.772 -3.693 -3.185 1.00 0.00 C ATOM 336 CG LEU A 26 3.236 -2.340 -3.653 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.526 -1.624 -2.515 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.365 -1.481 -4.204 1.00 0.00 C ATOM 0 H LEU A 26 4.392 -6.064 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 26 2.208 -4.604 -2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.315 -3.543 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.494 -4.050 -3.920 1.00 0.00 H new ATOM 0 HG LEU A 26 2.515 -2.513 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.151 -0.663 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.692 -2.233 -2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.225 -1.462 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.965 -0.522 -4.532 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.110 -1.316 -3.426 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.829 -1.989 -5.049 1.00 0.00 H new ATOM 350 N ILE A 27 2.129 -5.174 -5.283 1.00 0.00 N ATOM 351 CA ILE A 27 1.246 -5.203 -6.442 1.00 0.00 C ATOM 352 C ILE A 27 -0.042 -5.958 -6.135 1.00 0.00 C ATOM 353 O ILE A 27 -1.116 -5.599 -6.618 1.00 0.00 O ATOM 354 CB ILE A 27 1.933 -5.855 -7.657 1.00 0.00 C ATOM 355 CG1 ILE A 27 3.185 -5.067 -8.046 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.968 -5.939 -8.829 1.00 0.00 C ATOM 357 CD1 ILE A 27 4.068 -5.788 -9.041 1.00 0.00 C ATOM 0 H ILE A 27 3.081 -5.490 -5.470 1.00 0.00 H new ATOM 0 HA ILE A 27 1.008 -4.167 -6.682 1.00 0.00 H new ATOM 0 HB ILE A 27 2.233 -6.867 -7.386 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.884 -4.108 -8.468 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.764 -4.853 -7.147 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.468 -6.402 -9.680 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.103 -6.539 -8.546 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.640 -4.936 -9.103 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.936 -5.171 -9.271 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.399 -6.735 -8.615 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.506 -5.978 -9.955 1.00 0.00 H new ATOM 369 N VAL A 28 0.072 -7.006 -5.325 1.00 0.00 N ATOM 370 CA VAL A 28 -1.084 -7.811 -4.950 1.00 0.00 C ATOM 371 C VAL A 28 -1.961 -7.077 -3.942 1.00 0.00 C ATOM 372 O VAL A 28 -3.189 -7.129 -4.017 1.00 0.00 O ATOM 373 CB VAL A 28 -0.656 -9.164 -4.351 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.871 -9.952 -3.887 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.152 -9.962 -5.363 1.00 0.00 C ATOM 0 H VAL A 28 0.953 -7.317 -4.916 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.654 -7.990 -5.862 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.024 -8.974 -3.484 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.548 -10.905 -3.467 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.405 -9.383 -3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.532 -10.134 -4.735 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.446 -10.915 -4.923 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.454 -10.144 -6.251 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.044 -9.400 -5.641 1.00 0.00 H new ATOM 385 N HIS A 29 -1.323 -6.392 -2.998 1.00 0.00 N ATOM 386 CA HIS A 29 -2.045 -5.645 -1.975 1.00 0.00 C ATOM 387 C HIS A 29 -2.791 -4.464 -2.588 1.00 0.00 C ATOM 388 O HIS A 29 -3.981 -4.273 -2.340 1.00 0.00 O ATOM 389 CB HIS A 29 -1.079 -5.150 -0.898 1.00 0.00 C ATOM 390 CG HIS A 29 -1.669 -4.109 0.003 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.243 -4.407 1.222 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.771 -2.767 -0.141 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.674 -3.293 1.787 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.399 -2.283 0.980 1.00 0.00 N ATOM 0 H HIS A 29 -0.307 -6.339 -2.921 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.774 -6.314 -1.519 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.754 -5.998 -0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.190 -4.741 -1.379 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.322 -5.341 1.624 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.423 -2.185 -0.982 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.167 -3.220 2.745 1.00 0.00 H new ATOM 402 N GLN A 30 -2.082 -3.675 -3.389 1.00 0.00 N ATOM 403 CA GLN A 30 -2.677 -2.511 -4.037 1.00 0.00 C ATOM 404 C GLN A 30 -4.054 -2.847 -4.600 1.00 0.00 C ATOM 405 O GLN A 30 -4.876 -1.959 -4.826 1.00 0.00 O ATOM 406 CB GLN A 30 -1.766 -2.002 -5.155 1.00 0.00 C ATOM 407 CG GLN A 30 -0.534 -1.269 -4.649 1.00 0.00 C ATOM 408 CD GLN A 30 0.219 -0.561 -5.758 1.00 0.00 C ATOM 409 OE1 GLN A 30 -0.071 -0.748 -6.940 1.00 0.00 O ATOM 410 NE2 GLN A 30 1.194 0.259 -5.382 1.00 0.00 N ATOM 0 H GLN A 30 -1.096 -3.820 -3.605 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.792 -1.728 -3.287 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.450 -2.846 -5.768 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.336 -1.335 -5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.833 -0.541 -3.895 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.132 -1.980 -4.159 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.401 0.385 -4.391 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.736 0.763 -6.084 1.00 0.00 H new ATOM 419 N ARG A 31 -4.298 -4.134 -4.824 1.00 0.00 N ATOM 420 CA ARG A 31 -5.576 -4.587 -5.363 1.00 0.00 C ATOM 421 C ARG A 31 -6.717 -4.254 -4.407 1.00 0.00 C ATOM 422 O ARG A 31 -7.796 -3.840 -4.833 1.00 0.00 O ATOM 423 CB ARG A 31 -5.538 -6.093 -5.624 1.00 0.00 C ATOM 424 CG ARG A 31 -4.433 -6.519 -6.577 1.00 0.00 C ATOM 425 CD ARG A 31 -4.512 -8.004 -6.894 1.00 0.00 C ATOM 426 NE ARG A 31 -3.937 -8.317 -8.200 1.00 0.00 N ATOM 427 CZ ARG A 31 -4.434 -7.867 -9.347 1.00 0.00 C ATOM 428 NH1 ARG A 31 -5.507 -7.089 -9.349 1.00 0.00 N ATOM 429 NH2 ARG A 31 -3.855 -8.195 -10.495 1.00 0.00 N ATOM 0 H ARG A 31 -3.628 -4.881 -4.641 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.750 -4.066 -6.305 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.409 -6.614 -4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.499 -6.407 -6.032 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.506 -5.944 -7.500 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.463 -6.291 -6.136 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.987 -8.568 -6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.553 -8.325 -6.870 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.110 -8.913 -8.233 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.954 -6.834 -8.468 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.886 -6.745 -10.231 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.028 -8.793 -10.497 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.237 -7.850 -11.376 1.00 0.00 H new ATOM 443 N ILE A 32 -6.472 -4.438 -3.114 1.00 0.00 N ATOM 444 CA ILE A 32 -7.479 -4.157 -2.098 1.00 0.00 C ATOM 445 C ILE A 32 -7.906 -2.693 -2.138 1.00 0.00 C ATOM 446 O ILE A 32 -8.862 -2.296 -1.471 1.00 0.00 O ATOM 447 CB ILE A 32 -6.963 -4.491 -0.686 1.00 0.00 C ATOM 448 CG1 ILE A 32 -5.916 -3.467 -0.246 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.383 -5.897 -0.654 1.00 0.00 C ATOM 450 CD1 ILE A 32 -5.967 -3.148 1.232 1.00 0.00 C ATOM 0 H ILE A 32 -5.585 -4.780 -2.745 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.338 -4.790 -2.321 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.800 -4.448 0.011 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.924 -3.844 -0.494 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.058 -2.547 -0.813 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.022 -6.119 0.350 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.155 -6.615 -0.929 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.555 -5.965 -1.360 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.197 -2.415 1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -6.946 -2.741 1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.794 -4.058 1.807 1.00 0.00 H new ATOM 462 N HIS A 33 -7.191 -1.895 -2.925 1.00 0.00 N ATOM 463 CA HIS A 33 -7.497 -0.475 -3.053 1.00 0.00 C ATOM 464 C HIS A 33 -8.060 -0.163 -4.437 1.00 0.00 C ATOM 465 O HIS A 33 -9.048 0.560 -4.569 1.00 0.00 O ATOM 466 CB HIS A 33 -6.244 0.364 -2.799 1.00 0.00 C ATOM 467 CG HIS A 33 -5.744 0.282 -1.390 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.445 0.783 -0.313 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.606 -0.247 -0.883 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.759 0.566 0.795 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.639 -0.057 0.476 1.00 0.00 N ATOM 0 H HIS A 33 -6.396 -2.207 -3.483 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.251 -0.223 -2.307 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.454 0.037 -3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.459 1.405 -3.040 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.351 1.248 -0.364 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.819 -0.729 -1.443 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.062 0.850 1.792 1.00 0.00 H new