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+ 166:sc= 0 (180deg=-0.125) 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 K(o=0,f=-0.59) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.34) 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 5.420 -9.628 10.886 1.00 0.00 N ATOM 84 CA LEU A 6 4.422 -10.150 9.940 1.00 0.00 C ATOM 85 C LEU A 6 3.553 -9.042 9.306 1.00 0.00 C ATOM 86 O LEU A 6 2.678 -9.335 8.490 1.00 0.00 O ATOM 87 CB LEU A 6 3.577 -11.235 10.645 1.00 0.00 C ATOM 88 CG LEU A 6 4.401 -12.472 11.067 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.688 -13.247 12.177 1.00 0.00 C ATOM 90 CD2 LEU A 6 4.657 -13.429 9.898 1.00 0.00 C ATOM 0 HA LEU A 6 4.948 -10.602 9.099 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.106 -10.802 11.528 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.775 -11.551 9.978 1.00 0.00 H new ATOM 0 HG LEU A 6 5.358 -12.092 11.424 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.287 -14.114 12.458 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.556 -12.601 13.045 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.713 -13.580 11.820 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.240 -14.282 10.247 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.705 -13.779 9.499 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.209 -12.908 9.115 1.00 0.00 H new ATOM 102 N GLU A 7 3.808 -7.763 9.612 1.00 0.00 N ATOM 103 CA GLU A 7 3.135 -6.594 9.007 1.00 0.00 C ATOM 104 C GLU A 7 3.478 -6.390 7.517 1.00 0.00 C ATOM 105 O GLU A 7 2.975 -5.454 6.898 1.00 0.00 O ATOM 106 CB GLU A 7 3.476 -5.308 9.788 1.00 0.00 C ATOM 107 CG GLU A 7 2.924 -5.280 11.223 1.00 0.00 C ATOM 108 CD GLU A 7 1.458 -4.814 11.345 1.00 0.00 C ATOM 109 OE1 GLU A 7 0.668 -4.943 10.381 1.00 0.00 O ATOM 110 OE2 GLU A 7 1.084 -4.303 12.428 1.00 0.00 O ATOM 0 H GLU A 7 4.507 -7.500 10.306 1.00 0.00 H new ATOM 0 HA GLU A 7 2.067 -6.802 9.067 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.559 -5.195 9.825 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.084 -4.450 9.242 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.009 -6.280 11.649 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.551 -4.622 11.825 1.00 0.00 H new ATOM 117 N LEU A 8 4.304 -7.247 6.901 1.00 0.00 N ATOM 118 CA LEU A 8 4.630 -7.181 5.470 1.00 0.00 C ATOM 119 C LEU A 8 3.380 -7.052 4.581 1.00 0.00 C ATOM 120 O LEU A 8 3.393 -6.272 3.636 1.00 0.00 O ATOM 121 CB LEU A 8 5.469 -8.402 5.047 1.00 0.00 C ATOM 122 CG LEU A 8 6.839 -8.551 5.735 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.569 -9.752 5.130 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.726 -7.315 5.565 1.00 0.00 C ATOM 0 H LEU A 8 4.769 -8.013 7.387 1.00 0.00 H new ATOM 0 HA LEU A 8 5.218 -6.275 5.323 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.887 -9.303 5.242 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.629 -8.352 3.970 1.00 0.00 H new ATOM 0 HG LEU A 8 6.652 -8.684 6.801 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.541 -9.867 5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.978 -10.654 5.287 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.709 -9.592 4.061 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.678 -7.478 6.070 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.904 -7.138 4.504 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.229 -6.448 5.999 1.00 0.00 H new ATOM 136 N ASP A 9 2.285 -7.746 4.907 1.00 0.00 N ATOM 137 CA ASP A 9 0.985 -7.649 4.220 1.00 0.00 C ATOM 138 C ASP A 9 0.361 -6.237 4.299 1.00 0.00 C ATOM 139 O ASP A 9 -0.190 -5.743 3.311 1.00 0.00 O ATOM 140 CB ASP A 9 0.023 -8.691 4.810 1.00 0.00 C ATOM 141 CG ASP A 9 0.335 -10.114 4.315 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.304 -10.740 4.805 1.00 0.00 O ATOM 143 OD2 ASP A 9 -0.404 -10.620 3.432 1.00 0.00 O ATOM 0 H ASP A 9 2.274 -8.412 5.679 1.00 0.00 H new ATOM 0 HA ASP A 9 1.158 -7.848 3.162 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.084 -8.665 5.898 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.001 -8.431 4.542 1.00 0.00 H new ATOM 148 N LYS A 10 0.463 -5.567 5.456 1.00 0.00 N ATOM 149 CA LYS A 10 0.017 -4.181 5.692 1.00 0.00 C ATOM 150 C LYS A 10 0.837 -3.207 4.840 1.00 0.00 C ATOM 151 O LYS A 10 0.271 -2.356 4.151 1.00 0.00 O ATOM 152 CB LYS A 10 0.086 -3.894 7.206 1.00 0.00 C ATOM 153 CG LYS A 10 -0.168 -2.450 7.678 1.00 0.00 C ATOM 154 CD LYS A 10 1.108 -1.582 7.713 1.00 0.00 C ATOM 155 CE LYS A 10 0.990 -0.389 8.675 1.00 0.00 C ATOM 156 NZ LYS A 10 0.963 -0.814 10.103 1.00 0.00 N ATOM 0 H LYS A 10 0.874 -5.990 6.288 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.018 -4.043 5.381 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.638 -4.540 7.702 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.073 -4.192 7.558 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.898 -1.983 7.017 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.610 -2.474 8.674 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.955 -2.201 8.011 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.319 -1.214 6.709 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.829 0.288 8.516 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.082 0.170 8.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.121 0.012 10.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.038 -1.235 10.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.711 -1.517 10.270 1.00 0.00 H new ATOM 170 N TRP A 11 2.163 -3.359 4.835 1.00 0.00 N ATOM 171 CA TRP A 11 3.064 -2.560 3.994 1.00 0.00 C ATOM 172 C TRP A 11 2.935 -2.847 2.493 1.00 0.00 C ATOM 173 O TRP A 11 3.135 -1.938 1.687 1.00 0.00 O ATOM 174 CB TRP A 11 4.509 -2.740 4.458 1.00 0.00 C ATOM 175 CG TRP A 11 4.778 -2.170 5.815 1.00 0.00 C ATOM 176 CD1 TRP A 11 4.890 -2.872 6.963 1.00 0.00 C ATOM 177 CD2 TRP A 11 4.936 -0.768 6.186 1.00 0.00 C ATOM 178 NE1 TRP A 11 5.087 -2.004 8.022 1.00 0.00 N ATOM 179 CE2 TRP A 11 5.121 -0.693 7.599 1.00 0.00 C ATOM 180 CE3 TRP A 11 4.938 0.446 5.468 1.00 0.00 C ATOM 181 CZ2 TRP A 11 5.288 0.527 8.270 1.00 0.00 C ATOM 182 CZ3 TRP A 11 5.123 1.676 6.131 1.00 0.00 C ATOM 183 CH2 TRP A 11 5.290 1.720 7.527 1.00 0.00 C ATOM 0 H TRP A 11 2.647 -4.043 5.417 1.00 0.00 H new ATOM 0 HA TRP A 11 2.760 -1.521 4.120 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.750 -3.803 4.465 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.175 -2.268 3.736 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.834 -3.948 7.042 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.194 -2.297 8.993 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.796 0.433 4.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.413 0.550 9.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.137 2.594 5.562 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.419 2.669 8.027 1.00 0.00 H new ATOM 194 N ALA A 12 2.550 -4.066 2.104 1.00 0.00 N ATOM 195 CA ALA A 12 2.328 -4.447 0.707 1.00 0.00 C ATOM 196 C ALA A 12 1.288 -3.531 0.040 1.00 0.00 C ATOM 197 O ALA A 12 1.521 -3.002 -1.045 1.00 0.00 O ATOM 198 CB ALA A 12 1.929 -5.929 0.599 1.00 0.00 C ATOM 0 H ALA A 12 2.381 -4.827 2.762 1.00 0.00 H new ATOM 0 HA ALA A 12 3.267 -4.318 0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.770 -6.188 -0.448 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.725 -6.551 1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.010 -6.100 1.159 1.00 0.00 H new ATOM 204 N SER A 13 0.162 -3.292 0.720 1.00 0.00 N ATOM 205 CA SER A 13 -0.877 -2.361 0.267 1.00 0.00 C ATOM 206 C SER A 13 -0.427 -0.889 0.319 1.00 0.00 C ATOM 207 O SER A 13 -0.823 -0.103 -0.545 1.00 0.00 O ATOM 208 CB SER A 13 -2.141 -2.567 1.112 1.00 0.00 C ATOM 209 OG SER A 13 -3.237 -1.820 0.607 1.00 0.00 O ATOM 0 H SER A 13 -0.056 -3.743 1.608 1.00 0.00 H new ATOM 0 HA SER A 13 -1.084 -2.580 -0.780 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.399 -3.626 1.129 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.942 -2.271 2.142 1.00 0.00 H new ATOM 0 HG SER A 13 -4.025 -1.976 1.168 1.00 0.00 H new ATOM 215 N LEU A 14 0.439 -0.500 1.270 1.00 0.00 N ATOM 216 CA LEU A 14 0.961 0.865 1.382 1.00 0.00 C ATOM 217 C LEU A 14 1.765 1.273 0.140 1.00 0.00 C ATOM 218 O LEU A 14 1.448 2.292 -0.473 1.00 0.00 O ATOM 219 CB LEU A 14 1.748 1.028 2.697 1.00 0.00 C ATOM 220 CG LEU A 14 2.412 2.419 2.820 1.00 0.00 C ATOM 221 CD1 LEU A 14 2.333 2.941 4.254 1.00 0.00 C ATOM 222 CD2 LEU A 14 3.882 2.390 2.376 1.00 0.00 C ATOM 0 H LEU A 14 0.797 -1.132 1.986 1.00 0.00 H new ATOM 0 HA LEU A 14 0.121 1.558 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.075 0.874 3.541 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.515 0.256 2.756 1.00 0.00 H new ATOM 0 HG LEU A 14 1.860 3.088 2.159 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.808 3.921 4.311 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.288 3.026 4.553 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.847 2.249 4.922 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.312 3.386 2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.437 1.690 3.000 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.941 2.073 1.335 1.00 0.00 H new ATOM 234 N TRP A 15 2.784 0.503 -0.262 1.00 0.00 N ATOM 235 CA TRP A 15 3.529 0.833 -1.483 1.00 0.00 C ATOM 236 C TRP A 15 2.679 0.605 -2.749 1.00 0.00 C ATOM 237 O TRP A 15 2.801 1.354 -3.717 1.00 0.00 O ATOM 238 CB TRP A 15 4.865 0.088 -1.536 1.00 0.00 C ATOM 239 CG TRP A 15 4.791 -1.329 -1.999 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.725 -2.419 -1.207 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.706 -1.815 -3.370 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.625 -3.551 -1.999 1.00 0.00 N ATOM 243 CE2 TRP A 15 4.564 -3.231 -3.339 1.00 0.00 C ATOM 244 CE3 TRP A 15 4.689 -1.187 -4.634 1.00 0.00 C ATOM 245 CZ2 TRP A 15 4.399 -3.992 -4.506 1.00 0.00 C ATOM 246 CZ3 TRP A 15 4.532 -1.939 -5.813 1.00 0.00 C ATOM 247 CH2 TRP A 15 4.382 -3.337 -5.752 1.00 0.00 C ATOM 0 H TRP A 15 3.106 -0.333 0.226 1.00 0.00 H new ATOM 0 HA TRP A 15 3.759 1.898 -1.453 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.539 0.633 -2.196 1.00 0.00 H new ATOM 0 HB3 TRP A 15 5.310 0.104 -0.541 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.747 -2.410 -0.127 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.600 -4.504 -1.636 1.00 0.00 H new ATOM 0 HE3 TRP A 15 4.798 -0.114 -4.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 4.287 -5.065 -4.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 4.527 -1.440 -6.771 1.00 0.00 H new ATOM 0 HH2 TRP A 15 4.254 -3.907 -6.660 1.00 0.00 H new ATOM 258 N ASN A 16 1.772 -0.380 -2.742 1.00 0.00 N ATOM 259 CA ASN A 16 0.844 -0.622 -3.854 1.00 0.00 C ATOM 260 C ASN A 16 -0.121 0.557 -4.101 1.00 0.00 C ATOM 261 O ASN A 16 -0.475 0.815 -5.252 1.00 0.00 O ATOM 262 CB ASN A 16 0.085 -1.929 -3.596 1.00 0.00 C ATOM 263 CG ASN A 16 -0.829 -2.314 -4.743 1.00 0.00 C ATOM 264 OD1 ASN A 16 -2.002 -1.971 -4.792 1.00 0.00 O ATOM 265 ND2 ASN A 16 -0.316 -3.061 -5.694 1.00 0.00 N ATOM 0 H ASN A 16 1.661 -1.032 -1.965 1.00 0.00 H new ATOM 0 HA ASN A 16 1.428 -0.713 -4.770 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.802 -2.732 -3.423 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.505 -1.827 -2.685 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.897 -3.358 -6.478 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.663 -3.344 -5.648 1.00 0.00 H new ATOM 272 N TRP A 17 -0.504 1.321 -3.069 1.00 0.00 N ATOM 273 CA TRP A 17 -1.335 2.524 -3.227 1.00 0.00 C ATOM 274 C TRP A 17 -0.734 3.547 -4.204 1.00 0.00 C ATOM 275 O TRP A 17 -1.473 4.133 -4.989 1.00 0.00 O ATOM 276 CB TRP A 17 -1.673 3.166 -1.877 1.00 0.00 C ATOM 277 CG TRP A 17 -1.928 4.647 -1.914 1.00 0.00 C ATOM 278 CD1 TRP A 17 -2.952 5.278 -2.537 1.00 0.00 C ATOM 279 CD2 TRP A 17 -1.067 5.708 -1.406 1.00 0.00 C ATOM 280 NE1 TRP A 17 -2.832 6.644 -2.357 1.00 0.00 N ATOM 281 CE2 TRP A 17 -1.666 6.967 -1.701 1.00 0.00 C ATOM 282 CE3 TRP A 17 0.189 5.726 -0.767 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -1.064 8.186 -1.354 1.00 0.00 C ATOM 284 CZ3 TRP A 17 0.792 6.941 -0.389 1.00 0.00 C ATOM 285 CH2 TRP A 17 0.172 8.169 -0.685 1.00 0.00 C ATOM 0 H TRP A 17 -0.247 1.123 -2.102 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.269 2.186 -3.675 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -2.555 2.672 -1.470 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -0.852 2.973 -1.186 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -3.741 4.789 -3.089 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -3.522 7.327 -2.671 1.00 0.00 H new ATOM 0 HE3 TRP A 17 0.696 4.794 -0.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -1.543 9.123 -1.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 1.738 6.930 0.132 1.00 0.00 H new ATOM 0 HH2 TRP A 17 0.645 9.097 -0.399 1.00 0.00 H new ATOM 296 N PHE A 18 0.591 3.713 -4.244 1.00 0.00 N ATOM 297 CA PHE A 18 1.272 4.598 -5.204 1.00 0.00 C ATOM 298 C PHE A 18 0.988 4.223 -6.671 1.00 0.00 C ATOM 299 O PHE A 18 1.159 5.047 -7.571 1.00 0.00 O ATOM 300 CB PHE A 18 2.781 4.590 -4.939 1.00 0.00 C ATOM 301 CG PHE A 18 3.203 5.201 -3.619 1.00 0.00 C ATOM 302 CD1 PHE A 18 3.088 4.445 -2.444 1.00 0.00 C ATOM 303 CD2 PHE A 18 3.738 6.501 -3.564 1.00 0.00 C ATOM 304 CE1 PHE A 18 3.537 4.960 -1.216 1.00 0.00 C ATOM 305 CE2 PHE A 18 4.179 7.027 -2.334 1.00 0.00 C ATOM 306 CZ PHE A 18 4.091 6.251 -1.163 1.00 0.00 C ATOM 0 H PHE A 18 1.229 3.235 -3.608 1.00 0.00 H new ATOM 0 HA PHE A 18 0.873 5.601 -5.054 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.135 3.560 -4.975 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.279 5.127 -5.746 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.651 3.458 -2.483 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.810 7.095 -4.463 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.457 4.367 -0.317 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.585 8.027 -2.289 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.449 6.647 -0.224 1.00 0.00 H new ATOM 316 N ASN A 19 0.592 2.977 -6.935 1.00 0.00 N ATOM 317 CA ASN A 19 0.187 2.511 -8.257 1.00 0.00 C ATOM 318 C ASN A 19 -1.238 3.007 -8.605 1.00 0.00 C ATOM 319 O ASN A 19 -1.439 3.639 -9.645 1.00 0.00 O ATOM 320 CB ASN A 19 0.344 0.981 -8.285 1.00 0.00 C ATOM 321 CG ASN A 19 0.567 0.433 -9.688 1.00 0.00 C ATOM 322 OD1 ASN A 19 0.045 0.926 -10.679 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.358 -0.607 -9.824 1.00 0.00 N ATOM 0 H ASN A 19 0.544 2.251 -6.220 1.00 0.00 H new ATOM 0 HA ASN A 19 0.823 2.929 -9.037 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.184 0.695 -7.651 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.548 0.522 -7.859 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.533 -0.997 -10.750 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.797 -1.024 -9.004 1.00 0.00 H new ATOM 330 N ILE A 20 -2.224 2.800 -7.715 1.00 0.00 N ATOM 331 CA ILE A 20 -3.622 3.235 -7.917 1.00 0.00 C ATOM 332 C ILE A 20 -3.859 4.737 -7.668 1.00 0.00 C ATOM 333 O ILE A 20 -4.775 5.306 -8.255 1.00 0.00 O ATOM 334 CB ILE A 20 -4.626 2.346 -7.149 1.00 0.00 C ATOM 335 CG1 ILE A 20 -6.079 2.553 -7.650 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.546 2.567 -5.633 1.00 0.00 C ATOM 337 CD1 ILE A 20 -6.771 1.244 -8.047 1.00 0.00 C ATOM 0 H ILE A 20 -2.074 2.322 -6.826 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.813 3.094 -8.981 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.341 1.314 -7.353 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.660 3.042 -6.868 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.069 3.226 -8.507 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.269 1.922 -5.133 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.542 2.327 -5.283 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.770 3.609 -5.405 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.784 1.457 -8.389 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.211 0.765 -8.850 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.811 0.578 -7.185 1.00 0.00 H new ATOM 349 N THR A 21 -3.018 5.430 -6.891 1.00 0.00 N ATOM 350 CA THR A 21 -3.118 6.893 -6.691 1.00 0.00 C ATOM 351 C THR A 21 -3.076 7.653 -8.018 1.00 0.00 C ATOM 352 O THR A 21 -3.718 8.694 -8.165 1.00 0.00 O ATOM 353 CB THR A 21 -2.058 7.420 -5.707 1.00 0.00 C ATOM 354 OG1 THR A 21 -2.452 8.658 -5.154 1.00 0.00 O ATOM 355 CG2 THR A 21 -0.697 7.654 -6.349 1.00 0.00 C ATOM 0 H THR A 21 -2.247 4.999 -6.381 1.00 0.00 H new ATOM 0 HA THR A 21 -4.092 7.079 -6.239 1.00 0.00 H new ATOM 0 HB THR A 21 -1.974 6.641 -4.949 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.764 8.972 -4.531 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.001 8.025 -5.598 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.323 6.717 -6.760 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.793 8.388 -7.149 1.00 0.00 H new ATOM 363 N ASN A 22 -2.387 7.098 -9.023 1.00 0.00 N ATOM 364 CA ASN A 22 -2.353 7.659 -10.366 1.00 0.00 C ATOM 365 C ASN A 22 -3.713 7.554 -11.076 1.00 0.00 C ATOM 366 O ASN A 22 -4.022 8.446 -11.853 1.00 0.00 O ATOM 367 CB ASN A 22 -1.237 6.994 -11.194 1.00 0.00 C ATOM 368 CG ASN A 22 0.137 7.592 -10.924 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.510 7.914 -9.805 1.00 0.00 O ATOM 370 ND2 ASN A 22 0.941 7.776 -11.948 1.00 0.00 N ATOM 0 H ASN A 22 -1.838 6.245 -8.920 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.133 8.723 -10.274 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.213 5.927 -10.972 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.469 7.094 -12.254 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.865 8.183 -11.804 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.641 7.511 -12.886 1.00 0.00 H new ATOM 377 N TRP A 23 -4.537 6.528 -10.812 1.00 0.00 N ATOM 378 CA TRP A 23 -5.852 6.308 -11.430 1.00 0.00 C ATOM 379 C TRP A 23 -6.854 7.373 -10.997 1.00 0.00 C ATOM 380 O TRP A 23 -7.376 8.110 -11.831 1.00 0.00 O ATOM 381 CB TRP A 23 -6.408 4.921 -11.083 1.00 0.00 C ATOM 382 CG TRP A 23 -5.659 3.754 -11.639 1.00 0.00 C ATOM 383 CD1 TRP A 23 -4.358 3.463 -11.420 1.00 0.00 C ATOM 384 CD2 TRP A 23 -6.165 2.696 -12.502 1.00 0.00 C ATOM 385 NE1 TRP A 23 -4.013 2.319 -12.119 1.00 0.00 N ATOM 386 CE2 TRP A 23 -5.095 1.804 -12.805 1.00 0.00 C ATOM 387 CE3 TRP A 23 -7.430 2.403 -13.046 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.271 0.685 -13.634 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -7.623 1.276 -13.868 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.546 0.422 -14.167 1.00 0.00 C ATOM 0 H TRP A 23 -4.296 5.802 -10.137 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.708 6.373 -12.508 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.436 4.825 -9.998 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.438 4.867 -11.435 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.689 4.036 -10.795 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.079 1.909 -12.126 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -8.265 3.053 -12.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.439 0.035 -13.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.603 1.066 -14.271 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.698 -0.436 -14.806 1.00 0.00 H new ATOM 401 N LEU A 24 -7.104 7.468 -9.686 1.00 0.00 N ATOM 402 CA LEU A 24 -7.958 8.496 -9.089 1.00 0.00 C ATOM 403 C LEU A 24 -7.506 9.914 -9.479 1.00 0.00 C ATOM 404 O LEU A 24 -8.318 10.689 -9.978 1.00 0.00 O ATOM 405 CB LEU A 24 -8.123 8.275 -7.574 1.00 0.00 C ATOM 406 CG LEU A 24 -6.825 8.009 -6.784 1.00 0.00 C ATOM 407 CD1 LEU A 24 -6.577 9.086 -5.730 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.883 6.620 -6.151 1.00 0.00 C ATOM 0 H LEU A 24 -6.712 6.822 -9.001 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.959 8.397 -9.508 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.610 9.153 -7.150 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.797 7.432 -7.421 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.985 8.046 -7.478 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.654 8.865 -5.194 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.490 10.058 -6.216 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.409 9.105 -5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.965 6.435 -5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.736 6.564 -5.474 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.990 5.868 -6.933 1.00 0.00 H new ATOM 420 N TRP A 25 -6.219 10.254 -9.331 1.00 0.00 N ATOM 421 CA TRP A 25 -5.687 11.548 -9.780 1.00 0.00 C ATOM 422 C TRP A 25 -5.837 11.785 -11.299 1.00 0.00 C ATOM 423 O TRP A 25 -6.111 12.911 -11.715 1.00 0.00 O ATOM 424 CB TRP A 25 -4.230 11.676 -9.329 1.00 0.00 C ATOM 425 CG TRP A 25 -3.457 12.788 -9.960 1.00 0.00 C ATOM 426 CD1 TRP A 25 -3.649 14.114 -9.775 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.394 12.665 -10.947 1.00 0.00 C ATOM 428 NE1 TRP A 25 -2.770 14.818 -10.582 1.00 0.00 N ATOM 429 CE2 TRP A 25 -1.971 13.972 -11.325 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.758 11.568 -11.564 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -0.955 14.181 -12.270 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.729 11.765 -12.505 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.328 13.068 -12.858 1.00 0.00 C ATOM 0 H TRP A 25 -5.522 9.646 -8.901 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.286 12.330 -9.314 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.213 11.813 -8.248 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.719 10.736 -9.539 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -4.373 14.554 -9.105 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -2.719 15.836 -10.622 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -2.064 10.564 -11.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.659 15.183 -12.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.245 10.913 -12.958 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.461 13.213 -13.581 1.00 0.00 H new ATOM 444 N TYR A 26 -5.707 10.747 -12.133 1.00 0.00 N ATOM 445 CA TYR A 26 -5.930 10.824 -13.582 1.00 0.00 C ATOM 446 C TYR A 26 -7.380 11.223 -13.923 1.00 0.00 C ATOM 447 O TYR A 26 -7.587 12.154 -14.706 1.00 0.00 O ATOM 448 CB TYR A 26 -5.529 9.500 -14.259 1.00 0.00 C ATOM 449 CG TYR A 26 -6.267 9.153 -15.535 1.00 0.00 C ATOM 450 CD1 TYR A 26 -5.907 9.740 -16.762 1.00 0.00 C ATOM 451 CD2 TYR A 26 -7.335 8.238 -15.474 1.00 0.00 C ATOM 452 CE1 TYR A 26 -6.609 9.395 -17.934 1.00 0.00 C ATOM 453 CE2 TYR A 26 -8.028 7.877 -16.643 1.00 0.00 C ATOM 454 CZ TYR A 26 -7.663 8.454 -17.881 1.00 0.00 C ATOM 455 OH TYR A 26 -8.325 8.117 -19.023 1.00 0.00 O ATOM 0 H TYR A 26 -5.440 9.815 -11.816 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.291 11.614 -13.977 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.462 9.537 -14.479 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.679 8.690 -13.545 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.096 10.452 -16.805 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.623 7.811 -14.525 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -6.341 9.851 -18.876 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.836 7.162 -16.595 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.020 7.458 -18.816 1.00 0.00 H new ATOM 465 N ILE A 27 -8.386 10.536 -13.356 1.00 0.00 N ATOM 466 CA ILE A 27 -9.808 10.822 -13.637 1.00 0.00 C ATOM 467 C ILE A 27 -10.320 12.131 -12.997 1.00 0.00 C ATOM 468 O ILE A 27 -11.256 12.733 -13.533 1.00 0.00 O ATOM 469 CB ILE A 27 -10.746 9.647 -13.268 1.00 0.00 C ATOM 470 CG1 ILE A 27 -10.649 9.236 -11.787 1.00 0.00 C ATOM 471 CG2 ILE A 27 -10.515 8.430 -14.173 1.00 0.00 C ATOM 472 CD1 ILE A 27 -11.735 8.255 -11.336 1.00 0.00 C ATOM 0 H ILE A 27 -8.241 9.773 -12.695 1.00 0.00 H new ATOM 0 HA ILE A 27 -9.840 10.957 -14.718 1.00 0.00 H new ATOM 0 HB ILE A 27 -11.757 10.019 -13.433 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.672 8.786 -11.610 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.705 10.132 -11.168 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -11.192 7.627 -13.882 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -10.704 8.707 -15.210 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.484 8.091 -14.070 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.595 8.017 -10.282 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.716 8.708 -11.479 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -11.668 7.341 -11.926 1.00 0.00 H new ATOM 484 N LYS A 28 -9.723 12.583 -11.882 1.00 0.00 N ATOM 485 CA LYS A 28 -10.022 13.863 -11.197 1.00 0.00 C ATOM 486 C LYS A 28 -9.829 15.089 -12.112 1.00 0.00 C ATOM 487 O LYS A 28 -10.804 15.859 -12.275 1.00 0.00 O ATOM 488 CB LYS A 28 -9.176 13.997 -9.914 1.00 0.00 C ATOM 489 CG LYS A 28 -9.765 13.240 -8.709 1.00 0.00 C ATOM 490 CD LYS A 28 -8.765 13.212 -7.536 1.00 0.00 C ATOM 491 CE LYS A 28 -9.000 12.032 -6.583 1.00 0.00 C ATOM 492 NZ LYS A 28 -10.042 12.311 -5.559 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.711 15.303 -12.636 1.00 0.00 O ATOM 0 H LYS A 28 -8.991 12.051 -11.411 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.078 13.841 -10.927 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.170 13.625 -10.111 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.081 15.053 -9.659 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.691 13.718 -8.391 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.017 12.221 -9.002 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.750 13.158 -7.931 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.841 14.145 -6.978 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.293 11.157 -7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.064 11.784 -6.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.157 11.479 -4.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.754 13.128 -4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.945 12.520 -6.031 1.00 0.00 H new