USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=7 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 31:sc= -0.885 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.43! USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.25 X(o=-6.4,f=-6.2) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.89 K(o=-6.4,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+ 180:sc= 0 (180deg=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+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.11 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0877 K(o=-0.088,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 11.889 -1.430 0.491 1.00 0.00 N ATOM 104 CA PRO A 10 11.942 -0.425 -0.575 1.00 0.00 C ATOM 105 C PRO A 10 10.580 -0.190 -1.219 1.00 0.00 C ATOM 106 O PRO A 10 10.323 0.876 -1.777 1.00 0.00 O ATOM 107 CB PRO A 10 12.915 -1.034 -1.588 1.00 0.00 C ATOM 108 CG PRO A 10 12.832 -2.503 -1.356 1.00 0.00 C ATOM 109 CD PRO A 10 12.576 -2.677 0.116 1.00 0.00 C ATOM 0 HA PRO A 10 12.251 0.551 -0.200 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.635 -0.778 -2.610 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.929 -0.665 -1.434 1.00 0.00 H new ATOM 0 HG2 PRO A 10 12.030 -2.946 -1.946 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.757 -2.998 -1.652 1.00 0.00 H new ATOM 0 HD2 PRO A 10 11.958 -3.552 0.316 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.504 -2.808 0.673 1.00 0.00 H new ATOM 117 N TYR A 11 9.712 -1.192 -1.136 1.00 0.00 N ATOM 118 CA TYR A 11 8.376 -1.095 -1.713 1.00 0.00 C ATOM 119 C TYR A 11 7.339 -0.785 -0.637 1.00 0.00 C ATOM 120 O TYR A 11 7.374 -1.349 0.455 1.00 0.00 O ATOM 121 CB TYR A 11 8.011 -2.396 -2.429 1.00 0.00 C ATOM 122 CG TYR A 11 9.053 -2.852 -3.425 1.00 0.00 C ATOM 123 CD1 TYR A 11 10.095 -3.685 -3.039 1.00 0.00 C ATOM 124 CD2 TYR A 11 8.994 -2.450 -4.754 1.00 0.00 C ATOM 125 CE1 TYR A 11 11.050 -4.103 -3.945 1.00 0.00 C ATOM 126 CE2 TYR A 11 9.944 -2.864 -5.668 1.00 0.00 C ATOM 127 CZ TYR A 11 10.970 -3.690 -5.259 1.00 0.00 C ATOM 128 OH TYR A 11 11.918 -4.106 -6.166 1.00 0.00 O ATOM 0 H TYR A 11 9.909 -2.080 -0.675 1.00 0.00 H new ATOM 0 HA TYR A 11 8.378 -0.279 -2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.863 -3.180 -1.687 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.061 -2.262 -2.946 1.00 0.00 H new ATOM 0 HD1 TYR A 11 10.160 -4.012 -2.012 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.192 -1.803 -5.078 1.00 0.00 H new ATOM 0 HE1 TYR A 11 11.855 -4.749 -3.627 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.883 -2.542 -6.697 1.00 0.00 H new ATOM 0 HH TYR A 11 11.716 -3.727 -7.047 1.00 0.00 H new ATOM 138 N GLY A 12 6.416 0.118 -0.957 1.00 0.00 N ATOM 139 CA GLY A 12 5.382 0.488 -0.009 1.00 0.00 C ATOM 140 C GLY A 12 4.125 0.993 -0.690 1.00 0.00 C ATOM 141 O GLY A 12 4.176 1.484 -1.818 1.00 0.00 O ATOM 0 H GLY A 12 6.367 0.599 -1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.135 -0.375 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.765 1.260 0.659 1.00 0.00 H new ATOM 145 N CYS A 13 2.993 0.872 -0.004 1.00 0.00 N ATOM 146 CA CYS A 13 1.717 1.319 -0.550 1.00 0.00 C ATOM 147 C CYS A 13 1.434 2.766 -0.158 1.00 0.00 C ATOM 148 O CYS A 13 1.822 3.215 0.920 1.00 0.00 O ATOM 149 CB CYS A 13 0.584 0.415 -0.058 1.00 0.00 C ATOM 150 SG CYS A 13 -1.072 0.932 -0.612 1.00 0.00 S ATOM 0 H CYS A 13 2.934 0.468 0.931 1.00 0.00 H new ATOM 0 HA CYS A 13 1.775 1.260 -1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.770 -0.602 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.600 0.391 1.032 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.979 1.517 -1.769 1.00 0.00 H new ATOM 155 N ASN A 14 0.756 3.491 -1.042 1.00 0.00 N ATOM 156 CA ASN A 14 0.421 4.887 -0.789 1.00 0.00 C ATOM 157 C ASN A 14 -1.029 5.025 -0.333 1.00 0.00 C ATOM 158 O ASN A 14 -1.347 5.865 0.508 1.00 0.00 O ATOM 159 CB ASN A 14 0.653 5.725 -2.048 1.00 0.00 C ATOM 160 CG ASN A 14 0.888 7.190 -1.733 1.00 0.00 C ATOM 161 OD1 ASN A 14 -0.029 8.008 -1.811 1.00 0.00 O ATOM 162 ND2 ASN A 14 2.121 7.527 -1.373 1.00 0.00 N ATOM 0 H ASN A 14 0.428 3.135 -1.940 1.00 0.00 H new ATOM 0 HA ASN A 14 1.070 5.252 0.007 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.512 5.331 -2.590 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.210 5.632 -2.707 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.339 8.498 -1.148 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.850 6.815 -1.322 1.00 0.00 H new ATOM 169 N GLU A 15 -1.902 4.194 -0.894 1.00 0.00 N ATOM 170 CA GLU A 15 -3.317 4.224 -0.544 1.00 0.00 C ATOM 171 C GLU A 15 -3.503 4.232 0.971 1.00 0.00 C ATOM 172 O GLU A 15 -4.063 5.173 1.534 1.00 0.00 O ATOM 173 CB GLU A 15 -4.040 3.020 -1.151 1.00 0.00 C ATOM 174 CG GLU A 15 -4.220 3.114 -2.657 1.00 0.00 C ATOM 175 CD GLU A 15 -2.932 3.462 -3.378 1.00 0.00 C ATOM 176 OE1 GLU A 15 -2.045 2.587 -3.463 1.00 0.00 O ATOM 177 OE2 GLU A 15 -2.810 4.609 -3.856 1.00 0.00 O ATOM 0 H GLU A 15 -1.654 3.493 -1.592 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.746 5.140 -0.950 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.480 2.115 -0.916 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.019 2.920 -0.682 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.598 2.164 -3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.974 3.868 -2.883 1.00 0.00 H new ATOM 184 N CYS A 16 -3.031 3.176 1.624 1.00 0.00 N ATOM 185 CA CYS A 16 -3.145 3.059 3.073 1.00 0.00 C ATOM 186 C CYS A 16 -1.818 3.388 3.752 1.00 0.00 C ATOM 187 O CYS A 16 -1.776 4.140 4.724 1.00 0.00 O ATOM 188 CB CYS A 16 -3.592 1.648 3.458 1.00 0.00 C ATOM 189 SG CYS A 16 -2.344 0.360 3.137 1.00 0.00 S ATOM 0 H CYS A 16 -2.566 2.388 1.173 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.893 3.775 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.847 1.636 4.518 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.501 1.403 2.908 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.813 -0.798 3.496 1.00 0.00 H new ATOM 194 N GLY A 17 -0.736 2.818 3.230 1.00 0.00 N ATOM 195 CA GLY A 17 0.577 3.062 3.798 1.00 0.00 C ATOM 196 C GLY A 17 1.279 1.782 4.208 1.00 0.00 C ATOM 197 O GLY A 17 2.176 1.799 5.051 1.00 0.00 O ATOM 0 H GLY A 17 -0.745 2.192 2.425 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.191 3.592 3.070 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.478 3.713 4.667 1.00 0.00 H new ATOM 201 N LYS A 18 0.869 0.667 3.611 1.00 0.00 N ATOM 202 CA LYS A 18 1.463 -0.628 3.918 1.00 0.00 C ATOM 203 C LYS A 18 2.909 -0.691 3.438 1.00 0.00 C ATOM 204 O LYS A 18 3.339 0.126 2.623 1.00 0.00 O ATOM 205 CB LYS A 18 0.650 -1.751 3.270 1.00 0.00 C ATOM 206 CG LYS A 18 0.639 -3.038 4.078 1.00 0.00 C ATOM 207 CD LYS A 18 -0.304 -2.942 5.266 1.00 0.00 C ATOM 208 CE LYS A 18 0.410 -2.423 6.504 1.00 0.00 C ATOM 209 NZ LYS A 18 -0.176 -2.978 7.756 1.00 0.00 N ATOM 0 H LYS A 18 0.127 0.635 2.912 1.00 0.00 H new ATOM 0 HA LYS A 18 1.452 -0.757 5.000 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.376 -1.411 3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.056 -1.957 2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.337 -3.868 3.439 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.647 -3.257 4.429 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.135 -2.281 5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.729 -3.924 5.475 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.467 -2.685 6.450 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.352 -1.335 6.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.338 -2.600 8.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.178 -2.707 7.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.098 -4.015 7.746 1.00 0.00 H new ATOM 223 N ASP A 19 3.655 -1.665 3.948 1.00 0.00 N ATOM 224 CA ASP A 19 5.053 -1.836 3.569 1.00 0.00 C ATOM 225 C ASP A 19 5.345 -3.290 3.211 1.00 0.00 C ATOM 226 O ASP A 19 4.947 -4.208 3.927 1.00 0.00 O ATOM 227 CB ASP A 19 5.970 -1.383 4.705 1.00 0.00 C ATOM 228 CG ASP A 19 5.365 -0.261 5.526 1.00 0.00 C ATOM 229 OD1 ASP A 19 5.185 0.846 4.977 1.00 0.00 O ATOM 230 OD2 ASP A 19 5.070 -0.491 6.718 1.00 0.00 O ATOM 0 H ASP A 19 3.315 -2.348 4.625 1.00 0.00 H new ATOM 0 HA ASP A 19 5.244 -1.219 2.691 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.183 -2.231 5.356 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.922 -1.053 4.290 1.00 0.00 H new ATOM 235 N PHE A 20 6.043 -3.491 2.098 1.00 0.00 N ATOM 236 CA PHE A 20 6.387 -4.834 1.644 1.00 0.00 C ATOM 237 C PHE A 20 7.847 -4.902 1.207 1.00 0.00 C ATOM 238 O PHE A 20 8.388 -3.942 0.658 1.00 0.00 O ATOM 239 CB PHE A 20 5.477 -5.253 0.488 1.00 0.00 C ATOM 240 CG PHE A 20 4.015 -5.066 0.778 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.383 -3.869 0.483 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.272 -6.089 1.345 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.039 -3.694 0.750 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.926 -5.921 1.614 1.00 0.00 C ATOM 245 CZ PHE A 20 1.309 -4.722 1.315 1.00 0.00 C ATOM 0 H PHE A 20 6.381 -2.742 1.494 1.00 0.00 H new ATOM 0 HA PHE A 20 6.243 -5.521 2.478 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.740 -4.676 -0.399 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.661 -6.301 0.252 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.948 -3.063 0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.750 -7.029 1.580 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.559 -2.755 0.517 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.358 -6.726 2.057 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.258 -4.588 1.523 1.00 0.00 H new ATOM 255 N SER A 21 8.480 -6.044 1.455 1.00 0.00 N ATOM 256 CA SER A 21 9.879 -6.238 1.092 1.00 0.00 C ATOM 257 C SER A 21 10.028 -6.426 -0.415 1.00 0.00 C ATOM 258 O SER A 21 10.903 -5.830 -1.043 1.00 0.00 O ATOM 259 CB SER A 21 10.456 -7.448 1.828 1.00 0.00 C ATOM 260 OG SER A 21 11.847 -7.576 1.588 1.00 0.00 O ATOM 0 H SER A 21 8.046 -6.849 1.906 1.00 0.00 H new ATOM 0 HA SER A 21 10.432 -5.346 1.386 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.276 -7.346 2.898 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.943 -8.353 1.504 1.00 0.00 H new ATOM 0 HG SER A 21 12.192 -8.356 2.071 1.00 0.00 H new ATOM 266 N SER A 22 9.166 -7.260 -0.989 1.00 0.00 N ATOM 267 CA SER A 22 9.203 -7.531 -2.421 1.00 0.00 C ATOM 268 C SER A 22 8.315 -6.552 -3.182 1.00 0.00 C ATOM 269 O SER A 22 7.665 -5.692 -2.587 1.00 0.00 O ATOM 270 CB SER A 22 8.756 -8.967 -2.702 1.00 0.00 C ATOM 271 OG SER A 22 9.389 -9.481 -3.860 1.00 0.00 O ATOM 0 H SER A 22 8.434 -7.759 -0.484 1.00 0.00 H new ATOM 0 HA SER A 22 10.230 -7.405 -2.763 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.991 -9.598 -1.845 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.674 -8.995 -2.832 1.00 0.00 H new ATOM 0 HG SER A 22 9.088 -10.400 -4.017 1.00 0.00 H new ATOM 277 N LYS A 23 8.292 -6.687 -4.504 1.00 0.00 N ATOM 278 CA LYS A 23 7.484 -5.817 -5.349 1.00 0.00 C ATOM 279 C LYS A 23 6.124 -6.446 -5.636 1.00 0.00 C ATOM 280 O LYS A 23 5.100 -5.763 -5.633 1.00 0.00 O ATOM 281 CB LYS A 23 8.212 -5.530 -6.664 1.00 0.00 C ATOM 282 CG LYS A 23 7.365 -4.778 -7.677 1.00 0.00 C ATOM 283 CD LYS A 23 7.206 -3.316 -7.296 1.00 0.00 C ATOM 284 CE LYS A 23 5.961 -2.709 -7.923 1.00 0.00 C ATOM 285 NZ LYS A 23 6.231 -2.172 -9.285 1.00 0.00 N ATOM 0 H LYS A 23 8.825 -7.392 -5.013 1.00 0.00 H new ATOM 0 HA LYS A 23 7.326 -4.880 -4.816 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.111 -4.951 -6.453 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.537 -6.473 -7.103 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.825 -4.850 -8.662 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.383 -5.245 -7.749 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.149 -3.226 -6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.085 -2.758 -7.617 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.178 -3.465 -7.979 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.586 -1.909 -7.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.357 -1.767 -9.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.960 -1.433 -9.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.564 -2.941 -9.901 1.00 0.00 H new ATOM 299 N SER A 24 6.122 -7.753 -5.881 1.00 0.00 N ATOM 300 CA SER A 24 4.888 -8.474 -6.172 1.00 0.00 C ATOM 301 C SER A 24 3.927 -8.403 -4.989 1.00 0.00 C ATOM 302 O SER A 24 2.720 -8.234 -5.165 1.00 0.00 O ATOM 303 CB SER A 24 5.193 -9.934 -6.509 1.00 0.00 C ATOM 304 OG SER A 24 5.320 -10.714 -5.333 1.00 0.00 O ATOM 0 H SER A 24 6.961 -8.334 -5.884 1.00 0.00 H new ATOM 0 HA SER A 24 4.414 -8.002 -7.032 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.397 -10.340 -7.134 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.114 -9.992 -7.088 1.00 0.00 H new ATOM 0 HG SER A 24 5.513 -11.643 -5.576 1.00 0.00 H new ATOM 310 N TYR A 25 4.470 -8.535 -3.784 1.00 0.00 N ATOM 311 CA TYR A 25 3.662 -8.490 -2.572 1.00 0.00 C ATOM 312 C TYR A 25 2.875 -7.185 -2.490 1.00 0.00 C ATOM 313 O TYR A 25 1.775 -7.142 -1.939 1.00 0.00 O ATOM 314 CB TYR A 25 4.550 -8.641 -1.335 1.00 0.00 C ATOM 315 CG TYR A 25 5.110 -10.034 -1.159 1.00 0.00 C ATOM 316 CD1 TYR A 25 4.284 -11.150 -1.227 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.464 -10.235 -0.925 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.791 -12.425 -1.066 1.00 0.00 C ATOM 319 CE2 TYR A 25 6.980 -11.507 -0.764 1.00 0.00 C ATOM 320 CZ TYR A 25 6.140 -12.598 -0.835 1.00 0.00 C ATOM 321 OH TYR A 25 6.650 -13.866 -0.674 1.00 0.00 O ATOM 0 H TYR A 25 5.467 -8.674 -3.621 1.00 0.00 H new ATOM 0 HA TYR A 25 2.955 -9.319 -2.607 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.375 -7.932 -1.402 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.973 -8.376 -0.449 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.228 -11.018 -1.409 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.125 -9.383 -0.868 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.135 -13.281 -1.121 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.036 -11.646 -0.584 1.00 0.00 H new ATOM 0 HH TYR A 25 7.616 -13.813 -0.520 1.00 0.00 H new ATOM 331 N LEU A 26 3.448 -6.121 -3.043 1.00 0.00 N ATOM 332 CA LEU A 26 2.802 -4.813 -3.035 1.00 0.00 C ATOM 333 C LEU A 26 1.705 -4.741 -4.092 1.00 0.00 C ATOM 334 O LEU A 26 0.540 -4.497 -3.776 1.00 0.00 O ATOM 335 CB LEU A 26 3.834 -3.711 -3.279 1.00 0.00 C ATOM 336 CG LEU A 26 3.274 -2.336 -3.644 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.409 -1.795 -2.517 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.404 -1.368 -3.963 1.00 0.00 C ATOM 0 H LEU A 26 4.359 -6.139 -3.502 1.00 0.00 H new ATOM 0 HA LEU A 26 2.347 -4.666 -2.055 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.443 -3.606 -2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.499 -4.035 -4.080 1.00 0.00 H new ATOM 0 HG LEU A 26 2.652 -2.443 -4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.019 -0.816 -2.795 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.579 -2.478 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.008 -1.703 -1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.987 -0.394 -4.221 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.053 -1.266 -3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.983 -1.749 -4.804 1.00 0.00 H new ATOM 350 N ILE A 27 2.084 -4.958 -5.347 1.00 0.00 N ATOM 351 CA ILE A 27 1.131 -4.921 -6.449 1.00 0.00 C ATOM 352 C ILE A 27 -0.112 -5.743 -6.130 1.00 0.00 C ATOM 353 O ILE A 27 -1.226 -5.378 -6.507 1.00 0.00 O ATOM 354 CB ILE A 27 1.759 -5.446 -7.754 1.00 0.00 C ATOM 355 CG1 ILE A 27 2.960 -4.585 -8.150 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.724 -5.468 -8.869 1.00 0.00 C ATOM 357 CD1 ILE A 27 3.783 -5.177 -9.274 1.00 0.00 C ATOM 0 H ILE A 27 3.044 -5.161 -5.626 1.00 0.00 H new ATOM 0 HA ILE A 27 0.848 -3.877 -6.585 1.00 0.00 H new ATOM 0 HB ILE A 27 2.106 -6.466 -7.588 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.607 -3.598 -8.450 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.599 -4.443 -7.278 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.183 -5.841 -9.784 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.102 -6.120 -8.586 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.349 -4.459 -9.037 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.617 -4.514 -9.502 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.166 -6.151 -8.970 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.159 -5.293 -10.160 1.00 0.00 H new ATOM 369 N VAL A 28 0.085 -6.856 -5.429 1.00 0.00 N ATOM 370 CA VAL A 28 -1.021 -7.730 -5.055 1.00 0.00 C ATOM 371 C VAL A 28 -1.905 -7.076 -3.999 1.00 0.00 C ATOM 372 O VAL A 28 -3.130 -7.189 -4.043 1.00 0.00 O ATOM 373 CB VAL A 28 -0.512 -9.081 -4.519 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.677 -9.955 -4.080 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.330 -9.788 -5.570 1.00 0.00 C ATOM 0 H VAL A 28 1.000 -7.173 -5.109 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.607 -7.904 -5.958 1.00 0.00 H new ATOM 0 HB VAL A 28 0.117 -8.893 -3.649 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.298 -10.905 -3.704 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.234 -9.449 -3.291 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.335 -10.137 -4.929 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.681 -10.741 -5.174 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.273 -9.965 -6.460 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.186 -9.165 -5.830 1.00 0.00 H new ATOM 385 N HIS A 29 -1.275 -6.392 -3.049 1.00 0.00 N ATOM 386 CA HIS A 29 -2.004 -5.719 -1.980 1.00 0.00 C ATOM 387 C HIS A 29 -2.752 -4.502 -2.516 1.00 0.00 C ATOM 388 O HIS A 29 -3.940 -4.326 -2.250 1.00 0.00 O ATOM 389 CB HIS A 29 -1.045 -5.293 -0.869 1.00 0.00 C ATOM 390 CG HIS A 29 -1.601 -4.232 0.029 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.266 -4.512 1.205 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.588 -2.883 -0.081 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.639 -3.382 1.778 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.239 -2.378 1.018 1.00 0.00 N ATOM 0 H HIS A 29 -0.261 -6.289 -2.998 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.731 -6.421 -1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.786 -6.166 -0.269 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.121 -4.929 -1.318 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.148 -2.310 -0.884 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.179 -3.294 2.709 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -2.389 -1.389 1.215 1.00 0.00 H new ATOM 402 N GLN A 30 -2.047 -3.665 -3.271 1.00 0.00 N ATOM 403 CA GLN A 30 -2.645 -2.464 -3.843 1.00 0.00 C ATOM 404 C GLN A 30 -4.013 -2.770 -4.443 1.00 0.00 C ATOM 405 O GLN A 30 -4.850 -1.879 -4.590 1.00 0.00 O ATOM 406 CB GLN A 30 -1.726 -1.872 -4.913 1.00 0.00 C ATOM 407 CG GLN A 30 -0.597 -1.027 -4.346 1.00 0.00 C ATOM 408 CD GLN A 30 -0.052 -0.031 -5.350 1.00 0.00 C ATOM 409 OE1 GLN A 30 -0.466 -0.011 -6.510 1.00 0.00 O ATOM 410 NE2 GLN A 30 0.881 0.804 -4.909 1.00 0.00 N ATOM 0 H GLN A 30 -1.062 -3.796 -3.501 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.775 -1.736 -3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.300 -2.683 -5.503 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.320 -1.261 -5.593 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.955 -0.492 -3.467 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.210 -1.681 -4.014 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.195 0.752 -3.940 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.284 1.497 -5.539 1.00 0.00 H new ATOM 419 N ARG A 31 -4.233 -4.034 -4.788 1.00 0.00 N ATOM 420 CA ARG A 31 -5.500 -4.457 -5.374 1.00 0.00 C ATOM 421 C ARG A 31 -6.658 -4.187 -4.417 1.00 0.00 C ATOM 422 O ARG A 31 -7.742 -3.781 -4.838 1.00 0.00 O ATOM 423 CB ARG A 31 -5.452 -5.945 -5.726 1.00 0.00 C ATOM 424 CG ARG A 31 -4.396 -6.291 -6.763 1.00 0.00 C ATOM 425 CD ARG A 31 -4.280 -7.795 -6.959 1.00 0.00 C ATOM 426 NE ARG A 31 -5.332 -8.316 -7.827 1.00 0.00 N ATOM 427 CZ ARG A 31 -5.264 -8.304 -9.154 1.00 0.00 C ATOM 428 NH1 ARG A 31 -4.199 -7.801 -9.761 1.00 0.00 N ATOM 429 NH2 ARG A 31 -6.262 -8.797 -9.875 1.00 0.00 N ATOM 0 H ARG A 31 -3.551 -4.783 -4.672 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.661 -3.880 -6.285 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.260 -6.518 -4.819 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.429 -6.254 -6.098 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.647 -5.818 -7.712 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.432 -5.888 -6.451 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.306 -8.031 -7.388 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.330 -8.292 -5.990 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.165 -8.711 -7.391 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.429 -7.422 -9.210 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.149 -7.793 -10.780 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.083 -9.186 -9.411 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.209 -8.787 -10.894 1.00 0.00 H new ATOM 443 N ILE A 32 -6.421 -4.415 -3.130 1.00 0.00 N ATOM 444 CA ILE A 32 -7.444 -4.196 -2.115 1.00 0.00 C ATOM 445 C ILE A 32 -7.980 -2.770 -2.174 1.00 0.00 C ATOM 446 O ILE A 32 -9.003 -2.454 -1.565 1.00 0.00 O ATOM 447 CB ILE A 32 -6.900 -4.470 -0.700 1.00 0.00 C ATOM 448 CG1 ILE A 32 -6.047 -3.294 -0.221 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.092 -5.759 -0.684 1.00 0.00 C ATOM 450 CD1 ILE A 32 -5.759 -3.322 1.264 1.00 0.00 C ATOM 0 H ILE A 32 -5.530 -4.751 -2.765 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.253 -4.895 -2.326 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.743 -4.584 -0.018 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -5.103 -3.294 -0.766 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.556 -2.362 -0.467 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -5.714 -5.939 0.322 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -6.728 -6.591 -0.987 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.254 -5.672 -1.376 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.150 -2.459 1.533 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -6.698 -3.290 1.817 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.222 -4.237 1.513 1.00 0.00 H new ATOM 462 N HIS A 33 -7.284 -1.912 -2.912 1.00 0.00 N ATOM 463 CA HIS A 33 -7.691 -0.518 -3.053 1.00 0.00 C ATOM 464 C HIS A 33 -8.282 -0.262 -4.437 1.00 0.00 C ATOM 465 O HIS A 33 -9.200 0.544 -4.592 1.00 0.00 O ATOM 466 CB HIS A 33 -6.500 0.410 -2.815 1.00 0.00 C ATOM 467 CG HIS A 33 -5.990 0.381 -1.407 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.732 0.815 -0.328 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.805 -0.037 -0.903 1.00 0.00 C ATOM 470 CE1 HIS A 33 -6.024 0.668 0.777 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.851 0.152 0.456 1.00 0.00 N ATOM 0 H HIS A 33 -6.435 -2.157 -3.422 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.457 -0.312 -2.306 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.692 0.131 -3.491 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.789 1.430 -3.067 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.977 -0.444 -1.465 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.349 0.926 1.774 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.101 -0.070 1.111 1.00 0.00 H new