USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 Single : A 10 LYS NZ :NH3+ 141:sc= 1.07 (180deg=0.152) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 130:sc= 0.071 USER MOD Single : A 22 ASN : amide:sc=-0.00566 X(o=-0.0057,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 6 4.422 -10.409 10.337 1.00 0.00 N ATOM 84 CA LEU A 6 3.074 -10.919 10.051 1.00 0.00 C ATOM 85 C LEU A 6 2.183 -9.834 9.415 1.00 0.00 C ATOM 86 O LEU A 6 1.355 -10.127 8.552 1.00 0.00 O ATOM 87 CB LEU A 6 2.453 -11.474 11.350 1.00 0.00 C ATOM 88 CG LEU A 6 3.233 -12.670 11.935 1.00 0.00 C ATOM 89 CD1 LEU A 6 2.821 -12.912 13.387 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.020 -13.962 11.133 1.00 0.00 C ATOM 0 HA LEU A 6 3.148 -11.726 9.322 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.410 -10.678 12.093 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.426 -11.781 11.152 1.00 0.00 H new ATOM 0 HG LEU A 6 4.290 -12.410 11.879 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.379 -13.759 13.787 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.036 -12.023 13.979 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.753 -13.128 13.431 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.591 -14.771 11.588 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.961 -14.220 11.134 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.356 -13.813 10.107 1.00 0.00 H new ATOM 102 N GLU A 7 2.378 -8.570 9.804 1.00 0.00 N ATOM 103 CA GLU A 7 1.709 -7.384 9.247 1.00 0.00 C ATOM 104 C GLU A 7 2.271 -6.963 7.872 1.00 0.00 C ATOM 105 O GLU A 7 1.732 -6.047 7.253 1.00 0.00 O ATOM 106 CB GLU A 7 1.816 -6.216 10.247 1.00 0.00 C ATOM 107 CG GLU A 7 0.830 -6.322 11.423 1.00 0.00 C ATOM 108 CD GLU A 7 -0.444 -5.488 11.178 1.00 0.00 C ATOM 109 OE1 GLU A 7 -0.375 -4.234 11.247 1.00 0.00 O ATOM 110 OE2 GLU A 7 -1.523 -6.077 10.926 1.00 0.00 O ATOM 0 H GLU A 7 3.034 -8.332 10.548 1.00 0.00 H new ATOM 0 HA GLU A 7 0.664 -7.648 9.086 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.833 -6.175 10.638 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.640 -5.279 9.719 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.557 -7.366 11.576 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.317 -5.983 12.337 1.00 0.00 H new ATOM 117 N LEU A 8 3.309 -7.621 7.337 1.00 0.00 N ATOM 118 CA LEU A 8 3.865 -7.344 6.001 1.00 0.00 C ATOM 119 C LEU A 8 2.792 -7.275 4.900 1.00 0.00 C ATOM 120 O LEU A 8 2.880 -6.416 4.031 1.00 0.00 O ATOM 121 CB LEU A 8 4.934 -8.396 5.640 1.00 0.00 C ATOM 122 CG LEU A 8 6.389 -7.888 5.613 1.00 0.00 C ATOM 123 CD1 LEU A 8 6.800 -7.186 6.904 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.323 -9.081 5.394 1.00 0.00 C ATOM 0 H LEU A 8 3.795 -8.373 7.826 1.00 0.00 H new ATOM 0 HA LEU A 8 4.322 -6.356 6.052 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.868 -9.215 6.356 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.695 -8.809 4.660 1.00 0.00 H new ATOM 0 HG LEU A 8 6.461 -7.160 4.805 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.834 -6.852 6.823 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.152 -6.325 7.072 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.707 -7.879 7.740 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.356 -8.735 5.373 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.196 -9.796 6.207 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.082 -9.562 4.446 1.00 0.00 H new ATOM 136 N ASP A 9 1.761 -8.125 4.948 1.00 0.00 N ATOM 137 CA ASP A 9 0.638 -8.111 3.995 1.00 0.00 C ATOM 138 C ASP A 9 -0.206 -6.821 4.089 1.00 0.00 C ATOM 139 O ASP A 9 -0.676 -6.306 3.071 1.00 0.00 O ATOM 140 CB ASP A 9 -0.253 -9.347 4.217 1.00 0.00 C ATOM 141 CG ASP A 9 0.347 -10.680 3.719 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.554 -10.757 3.380 1.00 0.00 O ATOM 143 OD2 ASP A 9 -0.410 -11.678 3.657 1.00 0.00 O ATOM 0 H ASP A 9 1.679 -8.853 5.658 1.00 0.00 H new ATOM 0 HA ASP A 9 1.065 -8.138 2.992 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.466 -9.437 5.282 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.206 -9.184 3.714 1.00 0.00 H new ATOM 148 N LYS A 10 -0.382 -6.271 5.300 1.00 0.00 N ATOM 149 CA LYS A 10 -1.064 -4.991 5.567 1.00 0.00 C ATOM 150 C LYS A 10 -0.256 -3.837 4.967 1.00 0.00 C ATOM 151 O LYS A 10 -0.806 -2.992 4.260 1.00 0.00 O ATOM 152 CB LYS A 10 -1.308 -4.867 7.089 1.00 0.00 C ATOM 153 CG LYS A 10 -1.874 -3.535 7.609 1.00 0.00 C ATOM 154 CD LYS A 10 -0.776 -2.504 7.947 1.00 0.00 C ATOM 155 CE LYS A 10 -1.281 -1.381 8.862 1.00 0.00 C ATOM 156 NZ LYS A 10 -1.552 -1.867 10.242 1.00 0.00 N ATOM 0 H LYS A 10 -0.042 -6.719 6.151 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.041 -4.951 5.084 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.991 -5.662 7.386 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.362 -5.053 7.598 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.542 -3.113 6.859 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.474 -3.724 8.499 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.058 -3.013 8.430 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.394 -2.070 7.023 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.541 -0.582 8.898 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.192 -0.953 8.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.248 -1.148 10.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.571 -2.045 10.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.027 -2.749 10.409 1.00 0.00 H new ATOM 170 N TRP A 11 1.061 -3.828 5.193 1.00 0.00 N ATOM 171 CA TRP A 11 1.982 -2.836 4.624 1.00 0.00 C ATOM 172 C TRP A 11 2.190 -2.964 3.110 1.00 0.00 C ATOM 173 O TRP A 11 2.387 -1.952 2.437 1.00 0.00 O ATOM 174 CB TRP A 11 3.323 -2.898 5.353 1.00 0.00 C ATOM 175 CG TRP A 11 3.240 -2.486 6.788 1.00 0.00 C ATOM 176 CD1 TRP A 11 3.270 -3.313 7.857 1.00 0.00 C ATOM 177 CD2 TRP A 11 3.073 -1.140 7.322 1.00 0.00 C ATOM 178 NE1 TRP A 11 3.110 -2.572 9.015 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.981 -1.226 8.742 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.988 0.144 6.742 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.798 -0.094 9.551 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.826 1.290 7.548 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.723 1.174 8.945 1.00 0.00 C ATOM 0 H TRP A 11 1.525 -4.518 5.784 1.00 0.00 H new ATOM 0 HA TRP A 11 1.512 -1.864 4.773 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.712 -3.915 5.297 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.037 -2.255 4.839 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.399 -4.384 7.814 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.090 -2.971 9.953 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.048 0.250 5.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.716 -0.194 10.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.781 2.266 7.087 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.587 2.057 9.552 1.00 0.00 H new ATOM 194 N ALA A 12 2.095 -4.174 2.555 1.00 0.00 N ATOM 195 CA ALA A 12 2.202 -4.432 1.121 1.00 0.00 C ATOM 196 C ALA A 12 1.163 -3.628 0.324 1.00 0.00 C ATOM 197 O ALA A 12 1.496 -3.020 -0.693 1.00 0.00 O ATOM 198 CB ALA A 12 2.088 -5.939 0.848 1.00 0.00 C ATOM 0 H ALA A 12 1.938 -5.019 3.104 1.00 0.00 H new ATOM 0 HA ALA A 12 3.182 -4.097 0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.169 -6.122 -0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.889 -6.464 1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.125 -6.302 1.206 1.00 0.00 H new ATOM 204 N SER A 13 -0.081 -3.565 0.815 1.00 0.00 N ATOM 205 CA SER A 13 -1.138 -2.745 0.210 1.00 0.00 C ATOM 206 C SER A 13 -0.949 -1.238 0.457 1.00 0.00 C ATOM 207 O SER A 13 -1.316 -0.429 -0.397 1.00 0.00 O ATOM 208 CB SER A 13 -2.515 -3.204 0.700 1.00 0.00 C ATOM 209 OG SER A 13 -3.463 -3.054 -0.346 1.00 0.00 O ATOM 0 H SER A 13 -0.383 -4.080 1.642 1.00 0.00 H new ATOM 0 HA SER A 13 -1.070 -2.891 -0.868 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.471 -4.245 1.019 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.818 -2.618 1.567 1.00 0.00 H new ATOM 0 HG SER A 13 -4.344 -3.349 -0.034 1.00 0.00 H new ATOM 215 N LEU A 14 -0.332 -0.836 1.581 1.00 0.00 N ATOM 216 CA LEU A 14 -0.049 0.567 1.906 1.00 0.00 C ATOM 217 C LEU A 14 0.917 1.200 0.895 1.00 0.00 C ATOM 218 O LEU A 14 0.571 2.215 0.292 1.00 0.00 O ATOM 219 CB LEU A 14 0.433 0.686 3.367 1.00 0.00 C ATOM 220 CG LEU A 14 0.871 2.123 3.737 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.417 2.486 5.150 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.393 2.303 3.640 1.00 0.00 C ATOM 0 H LEU A 14 -0.012 -1.488 2.298 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.972 1.142 1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.368 0.371 4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.268 0.004 3.526 1.00 0.00 H new ATOM 0 HG LEU A 14 0.395 2.788 3.016 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.737 3.501 5.386 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.670 2.425 5.210 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.859 1.791 5.864 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.656 3.326 3.908 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.886 1.611 4.323 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.719 2.100 2.620 1.00 0.00 H new ATOM 234 N TRP A 15 2.106 0.627 0.675 1.00 0.00 N ATOM 235 CA TRP A 15 3.027 1.183 -0.323 1.00 0.00 C ATOM 236 C TRP A 15 2.500 0.983 -1.758 1.00 0.00 C ATOM 237 O TRP A 15 2.695 1.845 -2.612 1.00 0.00 O ATOM 238 CB TRP A 15 4.444 0.634 -0.141 1.00 0.00 C ATOM 239 CG TRP A 15 4.680 -0.722 -0.716 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.618 -1.891 -0.046 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.953 -1.063 -2.106 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.852 -2.934 -0.925 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.021 -2.481 -2.217 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.102 -0.309 -3.289 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.215 -3.125 -3.447 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.304 -0.944 -4.529 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.356 -2.348 -4.612 1.00 0.00 C ATOM 0 H TRP A 15 2.448 -0.202 1.162 1.00 0.00 H new ATOM 0 HA TRP A 15 3.081 2.259 -0.159 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.147 1.331 -0.596 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.670 0.603 0.925 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.417 -1.996 1.010 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.894 -3.916 -0.652 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.061 0.769 -3.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.256 -4.203 -3.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.420 -0.349 -5.423 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.504 -2.828 -5.568 1.00 0.00 H new ATOM 258 N ASN A 16 1.780 -0.114 -2.030 1.00 0.00 N ATOM 259 CA ASN A 16 1.144 -0.347 -3.331 1.00 0.00 C ATOM 260 C ASN A 16 0.055 0.695 -3.667 1.00 0.00 C ATOM 261 O ASN A 16 -0.135 1.009 -4.844 1.00 0.00 O ATOM 262 CB ASN A 16 0.603 -1.782 -3.383 1.00 0.00 C ATOM 263 CG ASN A 16 -0.057 -2.109 -4.711 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.593 -2.336 -5.721 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.371 -2.154 -4.751 1.00 0.00 N ATOM 0 H ASN A 16 1.623 -0.862 -1.355 1.00 0.00 H new ATOM 0 HA ASN A 16 1.903 -0.224 -4.104 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.420 -2.481 -3.206 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.118 -1.924 -2.578 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.847 -2.378 -5.625 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.914 -1.965 -3.908 1.00 0.00 H new ATOM 272 N TRP A 17 -0.630 1.285 -2.676 1.00 0.00 N ATOM 273 CA TRP A 17 -1.603 2.361 -2.918 1.00 0.00 C ATOM 274 C TRP A 17 -0.987 3.548 -3.669 1.00 0.00 C ATOM 275 O TRP A 17 -1.625 4.082 -4.570 1.00 0.00 O ATOM 276 CB TRP A 17 -2.308 2.816 -1.632 1.00 0.00 C ATOM 277 CG TRP A 17 -2.759 4.251 -1.625 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.689 4.814 -2.434 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.187 5.355 -0.862 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.779 6.169 -2.167 1.00 0.00 N ATOM 281 CE2 TRP A 17 -2.865 6.557 -1.214 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.119 5.461 0.050 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.530 7.801 -0.659 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -0.790 6.699 0.637 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.492 7.867 0.286 1.00 0.00 C ATOM 0 H TRP A 17 -0.527 1.033 -1.693 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.367 1.933 -3.566 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.176 2.178 -1.467 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.633 2.660 -0.791 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.271 4.286 -3.174 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.440 6.801 -2.620 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.545 4.582 0.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.061 8.694 -0.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.008 6.752 1.363 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.234 8.812 0.742 1.00 0.00 H new ATOM 296 N PHE A 18 0.267 3.919 -3.392 1.00 0.00 N ATOM 297 CA PHE A 18 0.978 4.988 -4.111 1.00 0.00 C ATOM 298 C PHE A 18 1.055 4.745 -5.630 1.00 0.00 C ATOM 299 O PHE A 18 1.251 5.684 -6.397 1.00 0.00 O ATOM 300 CB PHE A 18 2.389 5.154 -3.536 1.00 0.00 C ATOM 301 CG PHE A 18 2.446 5.671 -2.114 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.222 4.784 -1.052 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.756 7.017 -1.847 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.337 5.219 0.279 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.861 7.463 -0.515 1.00 0.00 C ATOM 306 CZ PHE A 18 2.663 6.560 0.548 1.00 0.00 C ATOM 0 H PHE A 18 0.824 3.484 -2.657 1.00 0.00 H new ATOM 0 HA PHE A 18 0.403 5.903 -3.967 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.897 4.190 -3.576 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.948 5.836 -4.177 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.959 3.757 -1.259 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.913 7.708 -2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.176 4.526 1.092 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.093 8.497 -0.309 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.762 6.898 1.569 1.00 0.00 H new ATOM 316 N ASN A 19 0.931 3.491 -6.073 1.00 0.00 N ATOM 317 CA ASN A 19 0.879 3.119 -7.482 1.00 0.00 C ATOM 318 C ASN A 19 -0.504 3.432 -8.103 1.00 0.00 C ATOM 319 O ASN A 19 -0.588 4.125 -9.118 1.00 0.00 O ATOM 320 CB ASN A 19 1.289 1.641 -7.588 1.00 0.00 C ATOM 321 CG ASN A 19 1.920 1.332 -8.935 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.273 1.337 -9.972 1.00 0.00 O ATOM 323 ND2 ASN A 19 3.208 1.066 -8.966 1.00 0.00 N ATOM 0 H ASN A 19 0.863 2.691 -5.444 1.00 0.00 H new ATOM 0 HA ASN A 19 1.578 3.715 -8.069 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.993 1.400 -6.792 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.414 1.008 -7.442 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.666 0.864 -9.855 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.749 1.062 -8.101 1.00 0.00 H new ATOM 330 N ILE A 20 -1.607 2.986 -7.471 1.00 0.00 N ATOM 331 CA ILE A 20 -2.983 3.251 -7.937 1.00 0.00 C ATOM 332 C ILE A 20 -3.480 4.675 -7.631 1.00 0.00 C ATOM 333 O ILE A 20 -4.327 5.190 -8.355 1.00 0.00 O ATOM 334 CB ILE A 20 -3.978 2.171 -7.462 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.317 2.240 -8.241 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.234 2.246 -5.952 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.704 0.907 -8.889 1.00 0.00 C ATOM 0 H ILE A 20 -1.569 2.428 -6.618 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.936 3.190 -9.024 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.510 1.209 -7.674 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.110 2.551 -7.561 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.242 3.005 -9.014 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.940 1.467 -5.664 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.296 2.102 -5.416 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.648 3.222 -5.701 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.650 1.021 -9.419 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.928 0.606 -9.593 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.810 0.145 -8.117 1.00 0.00 H new ATOM 349 N THR A 21 -2.920 5.377 -6.639 1.00 0.00 N ATOM 350 CA THR A 21 -3.265 6.782 -6.339 1.00 0.00 C ATOM 351 C THR A 21 -3.060 7.690 -7.552 1.00 0.00 C ATOM 352 O THR A 21 -3.760 8.691 -7.704 1.00 0.00 O ATOM 353 CB THR A 21 -2.521 7.313 -5.102 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.298 8.294 -4.451 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.157 7.922 -5.405 1.00 0.00 C ATOM 0 H THR A 21 -2.211 4.990 -6.016 1.00 0.00 H new ATOM 0 HA THR A 21 -4.328 6.797 -6.099 1.00 0.00 H new ATOM 0 HB THR A 21 -2.358 6.439 -4.471 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.352 8.087 -3.495 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.701 8.271 -4.479 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.516 7.169 -5.864 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.277 8.762 -6.089 1.00 0.00 H new ATOM 363 N ASN A 22 -2.133 7.325 -8.447 1.00 0.00 N ATOM 364 CA ASN A 22 -1.912 8.042 -9.694 1.00 0.00 C ATOM 365 C ASN A 22 -3.089 7.868 -10.670 1.00 0.00 C ATOM 366 O ASN A 22 -3.388 8.812 -11.387 1.00 0.00 O ATOM 367 CB ASN A 22 -0.592 7.595 -10.349 1.00 0.00 C ATOM 368 CG ASN A 22 0.651 7.761 -9.484 1.00 0.00 C ATOM 369 OD1 ASN A 22 1.478 6.869 -9.378 1.00 0.00 O ATOM 370 ND2 ASN A 22 0.858 8.907 -8.872 1.00 0.00 N ATOM 0 H ASN A 22 -1.518 6.522 -8.320 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.842 9.103 -9.454 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.682 6.546 -10.630 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.452 8.161 -11.270 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.702 9.043 -8.316 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.174 9.659 -8.953 1.00 0.00 H new ATOM 377 N TRP A 23 -3.772 6.713 -10.690 1.00 0.00 N ATOM 378 CA TRP A 23 -4.892 6.388 -11.585 1.00 0.00 C ATOM 379 C TRP A 23 -6.111 7.253 -11.292 1.00 0.00 C ATOM 380 O TRP A 23 -6.564 8.000 -12.157 1.00 0.00 O ATOM 381 CB TRP A 23 -5.286 4.908 -11.480 1.00 0.00 C ATOM 382 CG TRP A 23 -4.272 3.918 -11.955 1.00 0.00 C ATOM 383 CD1 TRP A 23 -3.015 3.777 -11.485 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.430 2.903 -12.987 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.368 2.771 -12.181 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.198 2.197 -13.123 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.502 2.506 -13.810 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -3.033 1.161 -14.055 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.353 1.459 -14.740 1.00 0.00 C ATOM 390 CH2 TRP A 23 -4.120 0.791 -14.868 1.00 0.00 C ATOM 0 H TRP A 23 -3.548 5.947 -10.055 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.548 6.592 -12.599 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.517 4.688 -10.438 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.204 4.757 -12.048 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.580 4.360 -10.687 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.401 2.490 -12.019 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.452 3.012 -13.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.084 0.654 -14.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.189 1.167 -15.358 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.009 -0.005 -15.590 1.00 0.00 H new ATOM 401 N LEU A 24 -6.629 7.165 -10.062 1.00 0.00 N ATOM 402 CA LEU A 24 -7.741 7.986 -9.579 1.00 0.00 C ATOM 403 C LEU A 24 -7.467 9.487 -9.759 1.00 0.00 C ATOM 404 O LEU A 24 -8.295 10.186 -10.338 1.00 0.00 O ATOM 405 CB LEU A 24 -8.148 7.590 -8.148 1.00 0.00 C ATOM 406 CG LEU A 24 -6.997 7.431 -7.133 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.131 8.414 -5.972 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.967 5.990 -6.624 1.00 0.00 C ATOM 0 H LEU A 24 -6.280 6.509 -9.363 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.611 7.781 -10.202 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.839 8.342 -7.768 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.696 6.649 -8.195 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.057 7.657 -7.636 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.303 8.272 -5.278 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.113 9.434 -6.355 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.073 8.238 -5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.155 5.874 -5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.915 5.755 -6.140 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.810 5.311 -7.462 1.00 0.00 H new ATOM 420 N TRP A 25 -6.305 9.989 -9.328 1.00 0.00 N ATOM 421 CA TRP A 25 -5.908 11.387 -9.550 1.00 0.00 C ATOM 422 C TRP A 25 -5.784 11.757 -11.045 1.00 0.00 C ATOM 423 O TRP A 25 -6.165 12.863 -11.431 1.00 0.00 O ATOM 424 CB TRP A 25 -4.603 11.657 -8.797 1.00 0.00 C ATOM 425 CG TRP A 25 -3.895 12.922 -9.163 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.320 14.184 -8.925 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.643 13.047 -9.897 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.413 15.080 -9.463 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.359 14.432 -10.075 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.733 12.118 -10.440 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.214 14.875 -10.756 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.575 12.550 -11.117 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.316 13.925 -11.276 1.00 0.00 C ATOM 0 H TRP A 25 -5.613 9.441 -8.817 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.701 12.027 -9.162 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.819 11.679 -7.729 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.926 10.820 -8.968 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.224 14.450 -8.398 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.511 16.094 -9.413 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.926 11.060 -10.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.025 15.931 -10.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.117 11.823 -11.516 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.572 14.250 -11.797 1.00 0.00 H new ATOM 444 N TYR A 26 -5.304 10.847 -11.902 1.00 0.00 N ATOM 445 CA TYR A 26 -5.227 11.036 -13.358 1.00 0.00 C ATOM 446 C TYR A 26 -6.618 11.264 -13.987 1.00 0.00 C ATOM 447 O TYR A 26 -6.801 12.238 -14.722 1.00 0.00 O ATOM 448 CB TYR A 26 -4.493 9.856 -14.026 1.00 0.00 C ATOM 449 CG TYR A 26 -4.912 9.547 -15.449 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.447 10.326 -16.525 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.826 8.501 -15.679 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.902 10.061 -17.832 1.00 0.00 C ATOM 453 CE2 TYR A 26 -6.270 8.220 -16.984 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.816 9.007 -18.065 1.00 0.00 C ATOM 455 OH TYR A 26 -6.281 8.758 -19.320 1.00 0.00 O ATOM 0 H TYR A 26 -4.951 9.940 -11.597 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.648 11.941 -13.539 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.423 10.065 -14.018 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.648 8.964 -13.419 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.743 11.126 -16.349 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.188 7.912 -14.850 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.552 10.664 -18.657 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.956 7.405 -17.159 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.899 7.998 -19.295 1.00 0.00 H new ATOM 465 N ILE A 27 -7.594 10.381 -13.719 1.00 0.00 N ATOM 466 CA ILE A 27 -8.955 10.503 -14.281 1.00 0.00 C ATOM 467 C ILE A 27 -9.764 11.673 -13.685 1.00 0.00 C ATOM 468 O ILE A 27 -10.684 12.171 -14.341 1.00 0.00 O ATOM 469 CB ILE A 27 -9.771 9.192 -14.176 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.907 8.671 -12.734 1.00 0.00 C ATOM 471 CG2 ILE A 27 -9.205 8.098 -15.091 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.935 7.550 -12.560 1.00 0.00 C ATOM 0 H ILE A 27 -7.467 9.570 -13.114 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.790 10.719 -15.336 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.775 9.446 -14.515 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.935 8.311 -12.398 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.181 9.503 -12.085 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.804 7.193 -14.990 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.234 8.438 -16.126 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.174 7.884 -14.808 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.966 7.243 -11.514 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.919 7.909 -12.862 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.653 6.699 -13.180 1.00 0.00 H new ATOM 484 N LYS A 28 -9.431 12.113 -12.462 1.00 0.00 N ATOM 485 CA LYS A 28 -10.066 13.235 -11.739 1.00 0.00 C ATOM 486 C LYS A 28 -10.020 14.568 -12.510 1.00 0.00 C ATOM 487 O LYS A 28 -11.089 15.208 -12.637 1.00 0.00 O ATOM 488 CB LYS A 28 -9.462 13.371 -10.320 1.00 0.00 C ATOM 489 CG LYS A 28 -10.492 13.129 -9.204 1.00 0.00 C ATOM 490 CD LYS A 28 -10.974 11.668 -9.089 1.00 0.00 C ATOM 491 CE LYS A 28 -10.233 10.876 -8.000 1.00 0.00 C ATOM 492 NZ LYS A 28 -10.689 11.237 -6.629 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.928 14.989 -12.958 1.00 0.00 O ATOM 0 H LYS A 28 -8.680 11.681 -11.923 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.125 12.993 -11.648 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.642 12.661 -10.210 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.038 14.369 -10.206 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.056 13.431 -8.252 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.355 13.771 -9.377 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.042 11.659 -8.873 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.838 11.170 -10.049 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.386 9.809 -8.162 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.162 11.061 -8.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.161 10.678 -5.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.519 12.249 -6.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.705 11.036 -6.537 1.00 0.00 H new