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+ 180:sc= 0 (180deg=0) 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=-0.041) USER MOD Single : A 21 THR OG1 : rot 129:sc= 0.0563 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0429) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 6 4.732 -10.215 10.438 1.00 0.00 N ATOM 84 CA LEU A 6 3.385 -10.760 10.226 1.00 0.00 C ATOM 85 C LEU A 6 2.459 -9.727 9.556 1.00 0.00 C ATOM 86 O LEU A 6 1.673 -10.066 8.671 1.00 0.00 O ATOM 87 CB LEU A 6 2.797 -11.263 11.558 1.00 0.00 C ATOM 88 CG LEU A 6 3.624 -12.379 12.225 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.029 -12.730 13.589 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.680 -13.652 11.377 1.00 0.00 C ATOM 0 HA LEU A 6 3.463 -11.608 9.545 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.716 -10.423 12.248 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.786 -11.630 11.382 1.00 0.00 H new ATOM 0 HG LEU A 6 4.638 -11.995 12.333 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.621 -13.520 14.052 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.039 -11.847 14.228 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.003 -13.074 13.461 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.275 -14.406 11.892 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.670 -14.030 11.221 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.136 -13.427 10.413 1.00 0.00 H new ATOM 102 N GLU A 7 2.589 -8.453 9.936 1.00 0.00 N ATOM 103 CA GLU A 7 1.882 -7.302 9.353 1.00 0.00 C ATOM 104 C GLU A 7 2.394 -6.878 7.959 1.00 0.00 C ATOM 105 O GLU A 7 1.817 -5.977 7.355 1.00 0.00 O ATOM 106 CB GLU A 7 1.944 -6.114 10.334 1.00 0.00 C ATOM 107 CG GLU A 7 1.103 -6.318 11.604 1.00 0.00 C ATOM 108 CD GLU A 7 -0.408 -6.204 11.319 1.00 0.00 C ATOM 109 OE1 GLU A 7 -0.940 -5.067 11.302 1.00 0.00 O ATOM 110 OE2 GLU A 7 -1.076 -7.248 11.123 1.00 0.00 O ATOM 0 H GLU A 7 3.217 -8.180 10.692 1.00 0.00 H new ATOM 0 HA GLU A 7 0.851 -7.620 9.196 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.982 -5.944 10.620 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.602 -5.214 9.823 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.319 -7.298 12.029 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.388 -5.577 12.351 1.00 0.00 H new ATOM 117 N LEU A 8 3.428 -7.516 7.394 1.00 0.00 N ATOM 118 CA LEU A 8 3.937 -7.219 6.041 1.00 0.00 C ATOM 119 C LEU A 8 2.838 -7.190 4.964 1.00 0.00 C ATOM 120 O LEU A 8 2.904 -6.362 4.061 1.00 0.00 O ATOM 121 CB LEU A 8 5.037 -8.228 5.648 1.00 0.00 C ATOM 122 CG LEU A 8 6.468 -7.664 5.569 1.00 0.00 C ATOM 123 CD1 LEU A 8 6.888 -6.927 6.839 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.440 -8.823 5.331 1.00 0.00 C ATOM 0 H LEU A 8 3.942 -8.261 7.865 1.00 0.00 H new ATOM 0 HA LEU A 8 4.354 -6.213 6.086 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.028 -9.045 6.369 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.781 -8.656 4.679 1.00 0.00 H new ATOM 0 HG LEU A 8 6.490 -6.944 4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.905 -6.553 6.723 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.211 -6.091 7.015 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.848 -7.611 7.687 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.458 -8.438 5.273 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.367 -9.534 6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.187 -9.324 4.396 1.00 0.00 H new ATOM 136 N ASP A 9 1.812 -8.042 5.060 1.00 0.00 N ATOM 137 CA ASP A 9 0.675 -8.058 4.126 1.00 0.00 C ATOM 138 C ASP A 9 -0.190 -6.778 4.200 1.00 0.00 C ATOM 139 O ASP A 9 -0.725 -6.321 3.187 1.00 0.00 O ATOM 140 CB ASP A 9 -0.163 -9.315 4.391 1.00 0.00 C ATOM 141 CG ASP A 9 -1.189 -9.568 3.274 1.00 0.00 C ATOM 142 OD1 ASP A 9 -0.774 -9.894 2.136 1.00 0.00 O ATOM 143 OD2 ASP A 9 -2.411 -9.476 3.538 1.00 0.00 O ATOM 0 H ASP A 9 1.744 -8.747 5.794 1.00 0.00 H new ATOM 0 HA ASP A 9 1.070 -8.080 3.110 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.496 -10.178 4.480 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.682 -9.211 5.344 1.00 0.00 H new ATOM 148 N LYS A 10 -0.300 -6.168 5.390 1.00 0.00 N ATOM 149 CA LYS A 10 -0.988 -4.887 5.641 1.00 0.00 C ATOM 150 C LYS A 10 -0.179 -3.737 5.032 1.00 0.00 C ATOM 151 O LYS A 10 -0.731 -2.896 4.321 1.00 0.00 O ATOM 152 CB LYS A 10 -1.234 -4.752 7.161 1.00 0.00 C ATOM 153 CG LYS A 10 -1.773 -3.408 7.683 1.00 0.00 C ATOM 154 CD LYS A 10 -0.662 -2.382 7.999 1.00 0.00 C ATOM 155 CE LYS A 10 -1.056 -1.428 9.137 1.00 0.00 C ATOM 156 NZ LYS A 10 -2.148 -0.494 8.754 1.00 0.00 N ATOM 0 H LYS A 10 0.102 -6.567 6.238 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.963 -4.852 5.155 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.935 -5.532 7.458 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.293 -4.957 7.672 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.449 -2.983 6.941 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.360 -3.586 8.584 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.251 -2.911 8.271 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.440 -1.803 7.103 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.370 -2.012 10.002 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.182 -0.852 9.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.373 0.126 9.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.842 0.085 7.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.994 -1.038 8.489 1.00 0.00 H new ATOM 170 N TRP A 11 1.138 -3.729 5.253 1.00 0.00 N ATOM 171 CA TRP A 11 2.061 -2.750 4.662 1.00 0.00 C ATOM 172 C TRP A 11 2.246 -2.889 3.145 1.00 0.00 C ATOM 173 O TRP A 11 2.455 -1.884 2.466 1.00 0.00 O ATOM 174 CB TRP A 11 3.413 -2.824 5.373 1.00 0.00 C ATOM 175 CG TRP A 11 3.356 -2.387 6.801 1.00 0.00 C ATOM 176 CD1 TRP A 11 3.369 -3.196 7.884 1.00 0.00 C ATOM 177 CD2 TRP A 11 3.234 -1.028 7.312 1.00 0.00 C ATOM 178 NE1 TRP A 11 3.244 -2.431 9.030 1.00 0.00 N ATOM 179 CE2 TRP A 11 3.150 -1.085 8.735 1.00 0.00 C ATOM 180 CE3 TRP A 11 3.178 0.246 6.709 1.00 0.00 C ATOM 181 CZ2 TRP A 11 3.007 0.066 9.523 1.00 0.00 C ATOM 182 CZ3 TRP A 11 3.054 1.411 7.494 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.959 1.323 8.895 1.00 0.00 C ATOM 0 H TRP A 11 1.602 -4.410 5.855 1.00 0.00 H new ATOM 0 HA TRP A 11 1.604 -1.772 4.810 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.783 -3.848 5.328 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.131 -2.202 4.839 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.462 -4.272 7.859 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.224 -2.814 9.975 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.231 0.330 5.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.935 -0.012 10.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.032 2.379 7.016 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.849 2.220 9.487 1.00 0.00 H new ATOM 194 N ALA A 12 2.116 -4.099 2.597 1.00 0.00 N ATOM 195 CA ALA A 12 2.170 -4.364 1.159 1.00 0.00 C ATOM 196 C ALA A 12 1.133 -3.522 0.396 1.00 0.00 C ATOM 197 O ALA A 12 1.472 -2.844 -0.575 1.00 0.00 O ATOM 198 CB ALA A 12 2.016 -5.870 0.902 1.00 0.00 C ATOM 0 H ALA A 12 1.967 -4.940 3.154 1.00 0.00 H new ATOM 0 HA ALA A 12 3.144 -4.061 0.775 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.057 -6.062 -0.170 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.824 -6.408 1.398 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.058 -6.210 1.295 1.00 0.00 H new ATOM 204 N SER A 13 -0.121 -3.507 0.865 1.00 0.00 N ATOM 205 CA SER A 13 -1.180 -2.661 0.294 1.00 0.00 C ATOM 206 C SER A 13 -0.955 -1.161 0.541 1.00 0.00 C ATOM 207 O SER A 13 -1.356 -0.351 -0.296 1.00 0.00 O ATOM 208 CB SER A 13 -2.559 -3.080 0.824 1.00 0.00 C ATOM 209 OG SER A 13 -3.227 -3.890 -0.131 1.00 0.00 O ATOM 0 H SER A 13 -0.431 -4.080 1.650 1.00 0.00 H new ATOM 0 HA SER A 13 -1.142 -2.815 -0.784 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.446 -3.627 1.760 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.157 -2.195 1.042 1.00 0.00 H new ATOM 0 HG SER A 13 -4.104 -4.152 0.219 1.00 0.00 H new ATOM 215 N LEU A 14 -0.288 -0.766 1.636 1.00 0.00 N ATOM 216 CA LEU A 14 0.025 0.635 1.931 1.00 0.00 C ATOM 217 C LEU A 14 0.981 1.233 0.889 1.00 0.00 C ATOM 218 O LEU A 14 0.643 2.245 0.278 1.00 0.00 O ATOM 219 CB LEU A 14 0.535 0.773 3.380 1.00 0.00 C ATOM 220 CG LEU A 14 0.958 2.220 3.716 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.529 2.610 5.130 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.474 2.412 3.589 1.00 0.00 C ATOM 0 H LEU A 14 0.050 -1.417 2.345 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.889 1.224 1.857 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.247 0.456 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.383 0.105 3.530 1.00 0.00 H new ATOM 0 HG LEU A 14 0.456 2.863 2.993 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.841 3.634 5.336 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.555 2.538 5.214 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.994 1.937 5.850 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.732 3.442 3.833 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.985 1.737 4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.784 2.193 2.567 1.00 0.00 H new ATOM 234 N TRP A 15 2.154 0.633 0.655 1.00 0.00 N ATOM 235 CA TRP A 15 3.066 1.158 -0.369 1.00 0.00 C ATOM 236 C TRP A 15 2.508 0.953 -1.791 1.00 0.00 C ATOM 237 O TRP A 15 2.696 1.808 -2.655 1.00 0.00 O ATOM 238 CB TRP A 15 4.477 0.589 -0.209 1.00 0.00 C ATOM 239 CG TRP A 15 4.689 -0.775 -0.775 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.632 -1.935 -0.091 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.936 -1.133 -2.167 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.854 -2.990 -0.962 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.002 -2.552 -2.262 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.062 -0.394 -3.362 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.178 -3.211 -3.488 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.239 -1.042 -4.598 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.294 -2.448 -4.665 1.00 0.00 C ATOM 0 H TRP A 15 2.489 -0.196 1.147 1.00 0.00 H new ATOM 0 HA TRP A 15 3.142 2.235 -0.218 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.181 1.273 -0.682 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.721 0.564 0.853 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.443 -2.028 0.968 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.902 -3.968 -0.677 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.022 0.685 -3.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.224 -4.289 -3.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.333 -0.458 -5.501 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.425 -2.940 -5.618 1.00 0.00 H new ATOM 258 N ASN A 16 1.767 -0.135 -2.040 1.00 0.00 N ATOM 259 CA ASN A 16 1.105 -0.365 -3.330 1.00 0.00 C ATOM 260 C ASN A 16 0.030 0.696 -3.658 1.00 0.00 C ATOM 261 O ASN A 16 -0.174 0.998 -4.834 1.00 0.00 O ATOM 262 CB ASN A 16 0.531 -1.789 -3.363 1.00 0.00 C ATOM 263 CG ASN A 16 -0.126 -2.116 -4.694 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.529 -2.415 -5.683 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.438 -2.077 -4.767 1.00 0.00 N ATOM 0 H ASN A 16 1.610 -0.876 -1.357 1.00 0.00 H new ATOM 0 HA ASN A 16 1.856 -0.263 -4.113 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.330 -2.505 -3.169 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.200 -1.902 -2.562 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.907 -2.296 -5.646 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.987 -1.828 -3.944 1.00 0.00 H new ATOM 272 N TRP A 17 -0.625 1.314 -2.663 1.00 0.00 N ATOM 273 CA TRP A 17 -1.580 2.407 -2.906 1.00 0.00 C ATOM 274 C TRP A 17 -0.961 3.575 -3.687 1.00 0.00 C ATOM 275 O TRP A 17 -1.610 4.109 -4.580 1.00 0.00 O ATOM 276 CB TRP A 17 -2.254 2.887 -1.614 1.00 0.00 C ATOM 277 CG TRP A 17 -2.694 4.325 -1.618 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.643 4.881 -2.409 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.099 5.433 -0.882 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.720 6.239 -2.157 1.00 0.00 N ATOM 281 CE2 TRP A 17 -2.782 6.635 -1.230 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.009 5.547 0.003 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.431 7.883 -0.695 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -0.661 6.789 0.568 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.369 7.955 0.224 1.00 0.00 C ATOM 0 H TRP A 17 -0.510 1.074 -1.678 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.360 1.986 -3.540 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.123 2.258 -1.421 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.562 2.738 -0.785 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.247 4.346 -3.127 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.388 6.868 -2.602 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.432 4.669 0.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -2.968 8.774 -0.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.156 6.847 1.271 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.098 8.903 0.665 1.00 0.00 H new ATOM 296 N PHE A 18 0.305 3.928 -3.445 1.00 0.00 N ATOM 297 CA PHE A 18 1.022 4.972 -4.197 1.00 0.00 C ATOM 298 C PHE A 18 1.076 4.696 -5.711 1.00 0.00 C ATOM 299 O PHE A 18 1.266 5.616 -6.508 1.00 0.00 O ATOM 300 CB PHE A 18 2.445 5.119 -3.645 1.00 0.00 C ATOM 301 CG PHE A 18 2.533 5.660 -2.233 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.316 4.795 -1.150 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.868 7.005 -1.997 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.457 5.256 0.170 1.00 0.00 C ATOM 305 CE2 PHE A 18 3.002 7.475 -0.676 1.00 0.00 C ATOM 306 CZ PHE A 18 2.807 6.597 0.407 1.00 0.00 C ATOM 0 H PHE A 18 0.870 3.495 -2.715 1.00 0.00 H new ATOM 0 HA PHE A 18 0.464 5.899 -4.065 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.932 4.145 -3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.008 5.778 -4.306 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.039 3.767 -1.332 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.022 7.677 -2.828 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.297 4.583 0.999 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.254 8.509 -0.494 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.926 6.953 1.420 1.00 0.00 H new ATOM 316 N ASN A 19 0.921 3.436 -6.123 1.00 0.00 N ATOM 317 CA ASN A 19 0.843 3.035 -7.523 1.00 0.00 C ATOM 318 C ASN A 19 -0.545 3.364 -8.123 1.00 0.00 C ATOM 319 O ASN A 19 -0.629 4.045 -9.147 1.00 0.00 O ATOM 320 CB ASN A 19 1.214 1.546 -7.603 1.00 0.00 C ATOM 321 CG ASN A 19 1.771 1.171 -8.966 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.103 1.257 -9.987 1.00 0.00 O ATOM 323 ND2 ASN A 19 3.017 0.752 -9.032 1.00 0.00 N ATOM 0 H ASN A 19 0.845 2.651 -5.476 1.00 0.00 H new ATOM 0 HA ASN A 19 1.549 3.599 -8.133 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.951 1.314 -6.834 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.332 0.941 -7.393 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.423 0.500 -9.933 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.576 0.679 -8.182 1.00 0.00 H new ATOM 330 N ILE A 20 -1.644 2.959 -7.461 1.00 0.00 N ATOM 331 CA ILE A 20 -3.021 3.233 -7.915 1.00 0.00 C ATOM 332 C ILE A 20 -3.510 4.664 -7.623 1.00 0.00 C ATOM 333 O ILE A 20 -4.367 5.167 -8.345 1.00 0.00 O ATOM 334 CB ILE A 20 -4.019 2.158 -7.436 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.358 2.236 -8.212 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.264 2.227 -5.924 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.789 0.890 -8.803 1.00 0.00 C ATOM 0 H ILE A 20 -1.602 2.429 -6.590 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.979 3.170 -9.002 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.559 1.193 -7.649 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.138 2.599 -7.543 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.263 2.966 -9.016 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.973 1.451 -5.635 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.323 2.074 -5.396 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.671 3.205 -5.666 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.733 1.011 -9.334 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.026 0.536 -9.496 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.915 0.164 -8.000 1.00 0.00 H new ATOM 349 N THR A 21 -2.938 5.382 -6.650 1.00 0.00 N ATOM 350 CA THR A 21 -3.281 6.793 -6.371 1.00 0.00 C ATOM 351 C THR A 21 -3.092 7.685 -7.599 1.00 0.00 C ATOM 352 O THR A 21 -3.804 8.674 -7.767 1.00 0.00 O ATOM 353 CB THR A 21 -2.530 7.344 -5.148 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.299 8.343 -4.511 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.161 7.937 -5.460 1.00 0.00 C ATOM 0 H THR A 21 -2.222 5.006 -6.029 1.00 0.00 H new ATOM 0 HA THR A 21 -4.343 6.809 -6.124 1.00 0.00 H new ATOM 0 HB THR A 21 -2.372 6.479 -4.504 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.365 8.144 -3.554 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.704 8.301 -4.540 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.525 7.171 -5.903 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.274 8.764 -6.161 1.00 0.00 H new ATOM 363 N ASN A 22 -2.170 7.309 -8.494 1.00 0.00 N ATOM 364 CA ASN A 22 -1.952 7.997 -9.757 1.00 0.00 C ATOM 365 C ASN A 22 -3.126 7.800 -10.732 1.00 0.00 C ATOM 366 O ASN A 22 -3.414 8.724 -11.482 1.00 0.00 O ATOM 367 CB ASN A 22 -0.620 7.545 -10.383 1.00 0.00 C ATOM 368 CG ASN A 22 0.610 8.147 -9.711 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.613 8.541 -8.553 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.705 8.258 -10.428 1.00 0.00 N ATOM 0 H ASN A 22 -1.552 6.510 -8.353 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.895 9.066 -9.551 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.555 6.458 -10.332 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.615 7.815 -11.439 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.544 8.669 -10.018 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.717 7.934 -11.395 1.00 0.00 H new ATOM 377 N TRP A 23 -3.824 6.655 -10.719 1.00 0.00 N ATOM 378 CA TRP A 23 -4.957 6.332 -11.598 1.00 0.00 C ATOM 379 C TRP A 23 -6.166 7.214 -11.298 1.00 0.00 C ATOM 380 O TRP A 23 -6.630 7.949 -12.167 1.00 0.00 O ATOM 381 CB TRP A 23 -5.368 4.859 -11.466 1.00 0.00 C ATOM 382 CG TRP A 23 -4.375 3.842 -11.931 1.00 0.00 C ATOM 383 CD1 TRP A 23 -3.115 3.688 -11.471 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.562 2.809 -12.939 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.495 2.655 -12.150 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.344 2.078 -13.073 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.649 2.414 -13.741 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -3.207 1.021 -13.987 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.529 1.347 -14.653 1.00 0.00 C ATOM 390 CH2 TRP A 23 -4.309 0.656 -14.783 1.00 0.00 C ATOM 0 H TRP A 23 -3.606 5.899 -10.070 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.622 6.520 -12.618 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.593 4.661 -10.418 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.293 4.712 -12.024 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.660 4.281 -10.691 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.533 2.357 -11.989 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.590 2.937 -13.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.268 0.495 -14.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.377 1.057 -15.256 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.219 -0.153 -15.493 1.00 0.00 H new ATOM 401 N LEU A 24 -6.662 7.151 -10.058 1.00 0.00 N ATOM 402 CA LEU A 24 -7.759 7.989 -9.570 1.00 0.00 C ATOM 403 C LEU A 24 -7.469 9.486 -9.769 1.00 0.00 C ATOM 404 O LEU A 24 -8.304 10.188 -10.335 1.00 0.00 O ATOM 405 CB LEU A 24 -8.162 7.609 -8.133 1.00 0.00 C ATOM 406 CG LEU A 24 -7.004 7.436 -7.128 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.106 8.435 -5.979 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.988 5.999 -6.608 1.00 0.00 C ATOM 0 H LEU A 24 -6.305 6.505 -9.354 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.638 7.788 -10.182 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.836 8.376 -7.751 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.727 6.677 -8.170 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.065 7.638 -7.643 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.274 8.284 -5.291 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.070 9.450 -6.375 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.047 8.286 -5.449 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.170 5.878 -5.898 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.934 5.781 -6.112 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.849 5.312 -7.442 1.00 0.00 H new ATOM 420 N TRP A 25 -6.293 9.979 -9.367 1.00 0.00 N ATOM 421 CA TRP A 25 -5.885 11.372 -9.611 1.00 0.00 C ATOM 422 C TRP A 25 -5.792 11.722 -11.115 1.00 0.00 C ATOM 423 O TRP A 25 -6.172 12.826 -11.506 1.00 0.00 O ATOM 424 CB TRP A 25 -4.559 11.637 -8.893 1.00 0.00 C ATOM 425 CG TRP A 25 -3.842 12.889 -9.287 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.239 14.161 -9.045 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.603 12.991 -10.045 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.327 15.039 -9.606 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.296 14.370 -10.235 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.716 12.044 -10.596 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.156 14.790 -10.938 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.564 12.453 -11.298 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.285 13.822 -11.468 1.00 0.00 C ATOM 0 H TRP A 25 -5.597 9.428 -8.865 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.659 12.025 -9.208 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.750 11.673 -7.820 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.896 10.790 -9.071 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.127 14.446 -8.500 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.407 16.055 -9.560 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.922 10.990 -10.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.951 15.842 -11.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.107 11.713 -11.707 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.599 14.129 -12.006 1.00 0.00 H new ATOM 444 N TYR A 26 -5.342 10.795 -11.971 1.00 0.00 N ATOM 445 CA TYR A 26 -5.296 10.969 -13.429 1.00 0.00 C ATOM 446 C TYR A 26 -6.696 11.196 -14.040 1.00 0.00 C ATOM 447 O TYR A 26 -6.877 12.146 -14.806 1.00 0.00 O ATOM 448 CB TYR A 26 -4.576 9.781 -14.098 1.00 0.00 C ATOM 449 CG TYR A 26 -5.015 9.456 -15.511 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.517 10.182 -16.610 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.963 8.434 -15.712 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.972 9.882 -17.910 1.00 0.00 C ATOM 453 CE2 TYR A 26 -6.411 8.123 -17.008 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.917 8.852 -18.114 1.00 0.00 C ATOM 455 OH TYR A 26 -6.357 8.577 -19.374 1.00 0.00 O ATOM 0 H TYR A 26 -4.993 9.887 -11.664 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.722 11.874 -13.628 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.506 9.988 -14.109 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.723 8.896 -13.479 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.789 10.965 -16.458 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.348 7.886 -14.865 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.597 10.442 -18.754 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.129 7.331 -17.158 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.003 7.841 -19.341 1.00 0.00 H new ATOM 465 N ILE A 27 -7.684 10.342 -13.724 1.00 0.00 N ATOM 466 CA ILE A 27 -9.057 10.472 -14.257 1.00 0.00 C ATOM 467 C ILE A 27 -9.845 11.654 -13.654 1.00 0.00 C ATOM 468 O ILE A 27 -10.806 12.128 -14.269 1.00 0.00 O ATOM 469 CB ILE A 27 -9.881 9.170 -14.122 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.999 8.670 -12.670 1.00 0.00 C ATOM 471 CG2 ILE A 27 -9.340 8.058 -15.029 1.00 0.00 C ATOM 472 CD1 ILE A 27 -11.009 7.534 -12.479 1.00 0.00 C ATOM 0 H ILE A 27 -7.559 9.547 -13.097 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.912 10.679 -15.317 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.888 9.429 -14.451 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.019 8.331 -12.333 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.284 9.506 -12.031 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.946 7.160 -14.905 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.382 8.383 -16.068 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.307 7.839 -14.759 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.032 7.240 -11.430 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.000 7.873 -12.782 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.715 6.680 -13.089 1.00 0.00 H new ATOM 484 N LYS A 28 -9.449 12.129 -12.465 1.00 0.00 N ATOM 485 CA LYS A 28 -10.025 13.283 -11.745 1.00 0.00 C ATOM 486 C LYS A 28 -9.957 14.611 -12.525 1.00 0.00 C ATOM 487 O LYS A 28 -10.880 15.439 -12.343 1.00 0.00 O ATOM 488 CB LYS A 28 -9.373 13.414 -10.348 1.00 0.00 C ATOM 489 CG LYS A 28 -10.381 13.243 -9.199 1.00 0.00 C ATOM 490 CD LYS A 28 -10.965 11.820 -9.069 1.00 0.00 C ATOM 491 CE LYS A 28 -10.285 10.951 -7.999 1.00 0.00 C ATOM 492 NZ LYS A 28 -10.556 11.432 -6.616 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.991 14.844 -13.289 1.00 0.00 O ATOM 0 H LYS A 28 -8.680 11.700 -11.950 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.090 13.078 -11.632 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.586 12.667 -10.248 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.897 14.391 -10.265 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.893 13.509 -8.261 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.201 13.947 -9.343 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.027 11.896 -8.837 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.884 11.318 -10.033 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.632 9.922 -8.097 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.209 10.942 -8.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.237 10.717 -5.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.044 12.322 -6.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.577 11.593 -6.498 1.00 0.00 H new