USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 6 GLN : amide:sc= -0.0397 X(o=-0.04,f=-0.26) USER MOD Single : A 12 ASN : amide:sc= -0.0561 X(o=-0.056,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 73:sc= 0.383 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.13 F(o=-0.78,f=-0.13) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.0846 F(o=-1.6,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.126 3.571 3.179 1.00 0.00 N ATOM 64 CA VAL A 5 4.693 2.235 3.315 1.00 0.00 C ATOM 65 C VAL A 5 5.895 2.241 4.253 1.00 0.00 C ATOM 66 O VAL A 5 6.338 1.191 4.716 1.00 0.00 O ATOM 67 CB VAL A 5 5.124 1.665 1.951 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.555 0.213 2.089 1.00 0.00 C ATOM 69 CG2 VAL A 5 3.997 1.801 0.938 1.00 0.00 C ATOM 0 HA VAL A 5 3.911 1.602 3.734 1.00 0.00 H new ATOM 0 HB VAL A 5 5.978 2.239 1.591 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.856 -0.171 1.114 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.395 0.147 2.780 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.723 -0.379 2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.318 1.393 -0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.123 1.254 1.291 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.741 2.854 0.817 1.00 0.00 H new ATOM 79 N GLN A 6 6.418 3.432 4.528 1.00 0.00 N ATOM 80 CA GLN A 6 7.569 3.574 5.411 1.00 0.00 C ATOM 81 C GLN A 6 7.229 3.122 6.827 1.00 0.00 C ATOM 82 O GLN A 6 8.004 2.408 7.465 1.00 0.00 O ATOM 83 CB GLN A 6 8.048 5.027 5.429 1.00 0.00 C ATOM 84 CG GLN A 6 8.088 5.671 4.053 1.00 0.00 C ATOM 85 CD GLN A 6 8.832 4.829 3.035 1.00 0.00 C ATOM 86 OE1 GLN A 6 8.223 4.097 2.254 1.00 0.00 O ATOM 87 NE2 GLN A 6 10.156 4.927 3.039 1.00 0.00 N ATOM 0 H GLN A 6 6.063 4.311 4.152 1.00 0.00 H new ATOM 0 HA GLN A 6 8.368 2.939 5.029 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.391 5.610 6.075 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.044 5.067 5.869 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.069 5.838 3.705 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.564 6.649 4.127 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.620 5.546 3.704 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.710 4.383 2.377 1.00 0.00 H new ATOM 96 N LEU A 7 6.066 3.541 7.314 1.00 0.00 N ATOM 97 CA LEU A 7 5.623 3.179 8.656 1.00 0.00 C ATOM 98 C LEU A 7 5.623 1.665 8.839 1.00 0.00 C ATOM 99 O LEU A 7 5.878 1.162 9.933 1.00 0.00 O ATOM 100 CB LEU A 7 4.222 3.736 8.919 1.00 0.00 C ATOM 101 CG LEU A 7 3.521 3.221 10.176 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.232 4.366 11.134 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.236 2.493 9.809 1.00 0.00 C ATOM 0 H LEU A 7 5.413 4.132 6.800 1.00 0.00 H new ATOM 0 HA LEU A 7 6.321 3.613 9.372 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.291 4.822 8.984 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.594 3.508 8.058 1.00 0.00 H new ATOM 0 HG LEU A 7 4.185 2.516 10.676 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.733 3.980 12.023 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.168 4.844 11.423 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.588 5.096 10.644 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.750 2.133 10.716 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.567 3.177 9.286 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.469 1.647 9.162 1.00 0.00 H new ATOM 115 N ALA A 8 5.339 0.943 7.760 1.00 0.00 N ATOM 116 CA ALA A 8 5.310 -0.514 7.801 1.00 0.00 C ATOM 117 C ALA A 8 6.594 -1.071 8.407 1.00 0.00 C ATOM 118 O ALA A 8 6.571 -2.078 9.115 1.00 0.00 O ATOM 119 CB ALA A 8 5.096 -1.077 6.404 1.00 0.00 C ATOM 0 H ALA A 8 5.126 1.343 6.846 1.00 0.00 H new ATOM 0 HA ALA A 8 4.477 -0.819 8.435 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.077 -2.166 6.450 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.148 -0.713 6.006 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.910 -0.756 5.754 1.00 0.00 H new ATOM 125 N ILE A 9 7.712 -0.410 8.123 1.00 0.00 N ATOM 126 CA ILE A 9 9.005 -0.840 8.641 1.00 0.00 C ATOM 127 C ILE A 9 9.072 -0.678 10.156 1.00 0.00 C ATOM 128 O ILE A 9 9.771 -1.425 10.840 1.00 0.00 O ATOM 129 CB ILE A 9 10.159 -0.048 8.000 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.108 -0.172 6.476 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.498 -0.538 8.532 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.027 0.792 5.759 1.00 0.00 C ATOM 0 H ILE A 9 7.748 0.424 7.538 1.00 0.00 H new ATOM 0 HA ILE A 9 9.113 -1.894 8.386 1.00 0.00 H new ATOM 0 HB ILE A 9 10.048 1.004 8.264 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.372 -1.191 6.194 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.085 -0.003 6.140 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.304 0.032 8.069 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.532 -0.402 9.613 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.619 -1.595 8.295 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.938 0.647 4.682 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.749 1.815 6.011 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.057 0.609 6.066 1.00 0.00 H new ATOM 144 N PHE A 10 8.338 0.301 10.674 1.00 0.00 N ATOM 145 CA PHE A 10 8.313 0.561 12.108 1.00 0.00 C ATOM 146 C PHE A 10 7.327 -0.367 12.812 1.00 0.00 C ATOM 147 O PHE A 10 7.498 -0.697 13.985 1.00 0.00 O ATOM 148 CB PHE A 10 7.938 2.020 12.378 1.00 0.00 C ATOM 149 CG PHE A 10 8.266 2.475 13.771 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.583 2.584 14.187 1.00 0.00 C ATOM 151 CD2 PHE A 10 7.257 2.795 14.665 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.888 3.003 15.468 1.00 0.00 C ATOM 153 CE2 PHE A 10 7.556 3.215 15.947 1.00 0.00 C ATOM 154 CZ PHE A 10 8.873 3.318 16.349 1.00 0.00 C ATOM 0 H PHE A 10 7.752 0.927 10.122 1.00 0.00 H new ATOM 0 HA PHE A 10 9.311 0.370 12.503 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.458 2.659 11.664 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.870 2.151 12.204 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.381 2.339 13.502 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.225 2.715 14.356 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.919 3.084 15.779 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.760 3.463 16.634 1.00 0.00 H new ATOM 0 HZ PHE A 10 9.109 3.645 17.351 1.00 0.00 H new ATOM 164 N ALA A 11 6.295 -0.785 12.086 1.00 0.00 N ATOM 165 CA ALA A 11 5.283 -1.676 12.639 1.00 0.00 C ATOM 166 C ALA A 11 5.735 -3.130 12.572 1.00 0.00 C ATOM 167 O ALA A 11 5.534 -3.897 13.512 1.00 0.00 O ATOM 168 CB ALA A 11 3.963 -1.497 11.903 1.00 0.00 C ATOM 0 H ALA A 11 6.138 -0.521 11.113 1.00 0.00 H new ATOM 0 HA ALA A 11 5.140 -1.416 13.688 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.216 -2.169 12.326 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.625 -0.466 12.008 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.101 -1.728 10.847 1.00 0.00 H new ATOM 174 N ASN A 12 6.347 -3.504 11.452 1.00 0.00 N ATOM 175 CA ASN A 12 6.827 -4.867 11.262 1.00 0.00 C ATOM 176 C ASN A 12 7.919 -5.206 12.273 1.00 0.00 C ATOM 177 O ASN A 12 7.980 -6.324 12.784 1.00 0.00 O ATOM 178 CB ASN A 12 7.360 -5.049 9.839 1.00 0.00 C ATOM 179 CG ASN A 12 7.011 -6.406 9.260 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.893 -7.207 8.951 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.718 -6.670 9.109 1.00 0.00 N ATOM 0 H ASN A 12 6.522 -2.882 10.663 1.00 0.00 H new ATOM 0 HA ASN A 12 5.988 -5.545 11.419 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.951 -4.268 9.198 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.443 -4.926 9.841 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.422 -7.567 8.723 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.021 -5.976 9.379 1.00 0.00 H new ATOM 188 N MET A 13 8.777 -4.232 12.557 1.00 0.00 N ATOM 189 CA MET A 13 9.865 -4.426 13.508 1.00 0.00 C ATOM 190 C MET A 13 9.331 -4.514 14.934 1.00 0.00 C ATOM 191 O MET A 13 9.855 -5.265 15.759 1.00 0.00 O ATOM 192 CB MET A 13 10.877 -3.284 13.399 1.00 0.00 C ATOM 193 CG MET A 13 12.281 -3.746 13.046 1.00 0.00 C ATOM 194 SD MET A 13 13.523 -3.141 14.205 1.00 0.00 S ATOM 195 CE MET A 13 14.184 -1.748 13.295 1.00 0.00 C ATOM 0 H MET A 13 8.740 -3.301 12.142 1.00 0.00 H new ATOM 0 HA MET A 13 10.362 -5.366 13.266 1.00 0.00 H new ATOM 0 HB2 MET A 13 10.535 -2.578 12.642 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.908 -2.746 14.346 1.00 0.00 H new ATOM 0 HG2 MET A 13 12.307 -4.836 13.028 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.530 -3.404 12.041 1.00 0.00 H new ATOM 0 HE1 MET A 13 14.966 -1.267 13.883 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.602 -2.096 12.350 1.00 0.00 H new ATOM 0 HE3 MET A 13 13.387 -1.031 13.097 1.00 0.00 H new ATOM 205 N LEU A 14 8.287 -3.744 15.219 1.00 0.00 N ATOM 206 CA LEU A 14 7.682 -3.735 16.546 1.00 0.00 C ATOM 207 C LEU A 14 7.155 -5.118 16.914 1.00 0.00 C ATOM 208 O LEU A 14 6.916 -5.412 18.085 1.00 0.00 O ATOM 209 CB LEU A 14 6.546 -2.712 16.603 1.00 0.00 C ATOM 210 CG LEU A 14 6.440 -1.899 17.894 1.00 0.00 C ATOM 211 CD1 LEU A 14 5.560 -0.676 17.683 1.00 0.00 C ATOM 212 CD2 LEU A 14 5.896 -2.760 19.024 1.00 0.00 C ATOM 0 H LEU A 14 7.842 -3.117 14.549 1.00 0.00 H new ATOM 0 HA LEU A 14 8.451 -3.456 17.267 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.665 -2.019 15.770 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.603 -3.237 16.449 1.00 0.00 H new ATOM 0 HG LEU A 14 7.439 -1.561 18.171 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.496 -0.109 18.612 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.991 -0.048 16.904 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.562 -0.994 17.382 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.828 -2.165 19.934 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.906 -3.129 18.756 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.564 -3.604 19.192 1.00 0.00 H new ATOM 224 N GLY A 15 6.978 -5.966 15.905 1.00 0.00 N ATOM 225 CA GLY A 15 6.483 -7.309 16.143 1.00 0.00 C ATOM 226 C GLY A 15 7.537 -8.369 15.893 1.00 0.00 C ATOM 227 O GLY A 15 7.604 -9.370 16.607 1.00 0.00 O ATOM 0 H GLY A 15 7.169 -5.747 14.927 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.132 -7.386 17.172 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.624 -7.496 15.498 1.00 0.00 H new ATOM 231 N VAL A 16 8.363 -8.151 14.874 1.00 0.00 N ATOM 232 CA VAL A 16 9.420 -9.095 14.531 1.00 0.00 C ATOM 233 C VAL A 16 10.265 -9.442 15.751 1.00 0.00 C ATOM 234 O VAL A 16 10.875 -10.509 15.814 1.00 0.00 O ATOM 235 CB VAL A 16 10.336 -8.535 13.427 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.638 -9.319 13.365 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.626 -8.559 12.082 1.00 0.00 C ATOM 0 H VAL A 16 8.320 -7.329 14.272 1.00 0.00 H new ATOM 0 HA VAL A 16 8.931 -9.997 14.164 1.00 0.00 H new ATOM 0 HB VAL A 16 10.574 -7.499 13.668 1.00 0.00 H new ATOM 0 HG11 VAL A 16 12.272 -8.909 12.579 1.00 0.00 H new ATOM 0 HG12 VAL A 16 12.153 -9.245 14.323 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.423 -10.365 13.149 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.288 -8.160 11.314 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.356 -9.585 11.831 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.724 -7.950 12.136 1.00 0.00 H new ATOM 247 N SER A 17 10.297 -8.532 16.720 1.00 0.00 N ATOM 248 CA SER A 17 11.070 -8.740 17.938 1.00 0.00 C ATOM 249 C SER A 17 10.504 -9.901 18.750 1.00 0.00 C ATOM 250 O SER A 17 11.195 -10.888 19.009 1.00 0.00 O ATOM 251 CB SER A 17 11.078 -7.466 18.786 1.00 0.00 C ATOM 252 OG SER A 17 11.484 -6.346 18.019 1.00 0.00 O ATOM 0 H SER A 17 9.796 -7.644 16.685 1.00 0.00 H new ATOM 0 HA SER A 17 12.093 -8.984 17.652 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.082 -7.290 19.193 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.751 -7.594 19.634 1.00 0.00 H new ATOM 0 HG SER A 17 10.763 -6.090 17.407 1.00 0.00 H new ATOM 258 N LEU A 18 9.244 -9.776 19.150 1.00 0.00 N ATOM 259 CA LEU A 18 8.583 -10.814 19.932 1.00 0.00 C ATOM 260 C LEU A 18 8.450 -12.103 19.127 1.00 0.00 C ATOM 261 O LEU A 18 8.301 -13.187 19.690 1.00 0.00 O ATOM 262 CB LEU A 18 7.201 -10.338 20.385 1.00 0.00 C ATOM 263 CG LEU A 18 7.116 -8.891 20.870 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.712 -8.575 21.364 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.139 -8.635 21.966 1.00 0.00 C ATOM 0 H LEU A 18 8.659 -8.966 18.946 1.00 0.00 H new ATOM 0 HA LEU A 18 9.197 -11.017 20.810 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.505 -10.464 19.555 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.859 -10.990 21.189 1.00 0.00 H new ATOM 0 HG LEU A 18 7.340 -8.233 20.031 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.671 -7.541 21.705 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.000 -8.718 20.551 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.459 -9.240 22.190 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.064 -7.600 22.299 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.946 -9.302 22.807 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.141 -8.820 21.579 1.00 0.00 H new ATOM 277 N PHE A 19 8.508 -11.977 17.805 1.00 0.00 N ATOM 278 CA PHE A 19 8.396 -13.131 16.921 1.00 0.00 C ATOM 279 C PHE A 19 9.722 -13.881 16.836 1.00 0.00 C ATOM 280 O PHE A 19 9.827 -15.032 17.264 1.00 0.00 O ATOM 281 CB PHE A 19 7.956 -12.689 15.524 1.00 0.00 C ATOM 282 CG PHE A 19 7.728 -13.833 14.578 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.286 -15.060 15.047 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.954 -13.682 13.219 1.00 0.00 C ATOM 285 CE1 PHE A 19 7.076 -16.115 14.179 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.745 -14.733 12.346 1.00 0.00 C ATOM 287 CZ PHE A 19 7.305 -15.951 12.827 1.00 0.00 C ATOM 0 H PHE A 19 8.632 -11.087 17.323 1.00 0.00 H new ATOM 0 HA PHE A 19 7.644 -13.803 17.335 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.037 -12.109 15.608 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.714 -12.027 15.105 1.00 0.00 H new ATOM 0 HD1 PHE A 19 7.104 -15.193 16.103 1.00 0.00 H new ATOM 0 HD2 PHE A 19 8.298 -12.732 12.838 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.733 -17.067 14.558 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.925 -14.602 11.289 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.140 -16.774 12.147 1.00 0.00 H new ATOM 297 N LEU A 20 10.733 -13.222 16.280 1.00 0.00 N ATOM 298 CA LEU A 20 12.054 -13.826 16.137 1.00 0.00 C ATOM 299 C LEU A 20 12.533 -14.407 17.463 1.00 0.00 C ATOM 300 O LEU A 20 13.182 -15.453 17.497 1.00 0.00 O ATOM 301 CB LEU A 20 13.057 -12.790 15.628 1.00 0.00 C ATOM 302 CG LEU A 20 13.587 -11.801 16.668 1.00 0.00 C ATOM 303 CD1 LEU A 20 14.828 -12.357 17.349 1.00 0.00 C ATOM 304 CD2 LEU A 20 13.887 -10.457 16.021 1.00 0.00 C ATOM 0 H LEU A 20 10.664 -12.270 15.921 1.00 0.00 H new ATOM 0 HA LEU A 20 11.980 -14.637 15.412 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.905 -13.318 15.193 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.587 -12.224 14.824 1.00 0.00 H new ATOM 0 HG LEU A 20 12.818 -11.653 17.426 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.191 -11.640 18.085 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.581 -13.295 17.847 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.603 -12.535 16.604 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.263 -9.766 16.775 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.638 -10.588 15.242 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.975 -10.053 15.581 1.00 0.00 H new ATOM 316 N LEU A 21 12.208 -13.723 18.555 1.00 0.00 N ATOM 317 CA LEU A 21 12.604 -14.172 19.885 1.00 0.00 C ATOM 318 C LEU A 21 12.011 -15.542 20.196 1.00 0.00 C ATOM 319 O LEU A 21 12.720 -16.456 20.618 1.00 0.00 O ATOM 320 CB LEU A 21 12.157 -13.159 20.941 1.00 0.00 C ATOM 321 CG LEU A 21 13.228 -12.185 21.433 1.00 0.00 C ATOM 322 CD1 LEU A 21 14.288 -12.921 22.239 1.00 0.00 C ATOM 323 CD2 LEU A 21 13.862 -11.451 20.261 1.00 0.00 C ATOM 0 H LEU A 21 11.671 -12.856 18.545 1.00 0.00 H new ATOM 0 HA LEU A 21 13.691 -14.254 19.905 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.328 -12.580 20.533 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.770 -13.707 21.800 1.00 0.00 H new ATOM 0 HG LEU A 21 12.752 -11.449 22.081 1.00 0.00 H new ATOM 0 HD11 LEU A 21 15.042 -12.212 22.581 1.00 0.00 H new ATOM 0 HD12 LEU A 21 13.823 -13.400 23.101 1.00 0.00 H new ATOM 0 HD13 LEU A 21 14.760 -13.679 21.613 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.622 -10.762 20.631 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.324 -12.172 19.587 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.096 -10.892 19.724 1.00 0.00 H new ATOM 335 N VAL A 22 10.707 -15.679 19.982 1.00 0.00 N ATOM 336 CA VAL A 22 10.019 -16.940 20.235 1.00 0.00 C ATOM 337 C VAL A 22 10.490 -18.026 19.276 1.00 0.00 C ATOM 338 O VAL A 22 10.760 -19.156 19.684 1.00 0.00 O ATOM 339 CB VAL A 22 8.492 -16.782 20.105 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.794 -18.110 20.354 1.00 0.00 C ATOM 341 CG2 VAL A 22 7.983 -15.716 21.064 1.00 0.00 C ATOM 0 H VAL A 22 10.105 -14.933 19.634 1.00 0.00 H new ATOM 0 HA VAL A 22 10.261 -17.233 21.257 1.00 0.00 H new ATOM 0 HB VAL A 22 8.263 -16.463 19.088 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.716 -17.978 20.258 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.136 -18.844 19.624 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.028 -18.461 21.359 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.903 -15.618 20.959 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.223 -16.003 22.088 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.458 -14.762 20.834 1.00 0.00 H new ATOM 351 N VAL A 23 10.587 -17.677 17.997 1.00 0.00 N ATOM 352 CA VAL A 23 11.028 -18.622 16.977 1.00 0.00 C ATOM 353 C VAL A 23 12.391 -19.208 17.325 1.00 0.00 C ATOM 354 O VAL A 23 12.570 -20.427 17.336 1.00 0.00 O ATOM 355 CB VAL A 23 11.106 -17.956 15.591 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.379 -18.994 14.514 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.824 -17.192 15.294 1.00 0.00 C ATOM 0 H VAL A 23 10.366 -16.747 17.642 1.00 0.00 H new ATOM 0 HA VAL A 23 10.289 -19.422 16.945 1.00 0.00 H new ATOM 0 HB VAL A 23 11.933 -17.246 15.595 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.431 -18.504 13.542 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.326 -19.492 14.720 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.576 -19.731 14.507 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.897 -16.728 14.311 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.979 -17.880 15.309 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.677 -16.420 16.050 1.00 0.00 H new ATOM 367 N LEU A 24 13.350 -18.334 17.608 1.00 0.00 N ATOM 368 CA LEU A 24 14.700 -18.765 17.957 1.00 0.00 C ATOM 369 C LEU A 24 14.715 -19.461 19.315 1.00 0.00 C ATOM 370 O LEU A 24 15.597 -20.272 19.598 1.00 0.00 O ATOM 371 CB LEU A 24 15.651 -17.567 17.975 1.00 0.00 C ATOM 372 CG LEU A 24 16.882 -17.674 17.074 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.845 -16.608 15.991 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.156 -17.557 17.898 1.00 0.00 C ATOM 0 H LEU A 24 13.219 -17.323 17.603 1.00 0.00 H new ATOM 0 HA LEU A 24 15.035 -19.475 17.201 1.00 0.00 H new ATOM 0 HB2 LEU A 24 15.090 -16.679 17.686 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.988 -17.411 19.000 1.00 0.00 H new ATOM 0 HG LEU A 24 16.873 -18.652 16.592 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.729 -16.700 15.360 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.950 -16.738 15.383 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.830 -15.621 16.453 1.00 0.00 H new ATOM 0 HD21 LEU A 24 19.022 -17.635 17.241 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.173 -16.594 18.407 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.187 -18.358 18.636 1.00 0.00 H new ATOM 386 N TYR A 25 13.733 -19.140 20.149 1.00 0.00 N ATOM 387 CA TYR A 25 13.633 -19.734 21.477 1.00 0.00 C ATOM 388 C TYR A 25 13.204 -21.196 21.389 1.00 0.00 C ATOM 389 O TYR A 25 13.812 -22.072 22.006 1.00 0.00 O ATOM 390 CB TYR A 25 12.640 -18.950 22.336 1.00 0.00 C ATOM 391 CG TYR A 25 12.533 -19.460 23.756 1.00 0.00 C ATOM 392 CD1 TYR A 25 13.647 -19.957 24.422 1.00 0.00 C ATOM 393 CD2 TYR A 25 11.319 -19.446 24.431 1.00 0.00 C ATOM 394 CE1 TYR A 25 13.555 -20.424 25.719 1.00 0.00 C ATOM 395 CE2 TYR A 25 11.218 -19.910 25.728 1.00 0.00 C ATOM 396 CZ TYR A 25 12.338 -20.398 26.367 1.00 0.00 C ATOM 397 OH TYR A 25 12.240 -20.862 27.659 1.00 0.00 O ATOM 0 H TYR A 25 12.994 -18.472 19.929 1.00 0.00 H new ATOM 0 HA TYR A 25 14.618 -19.691 21.942 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.939 -17.902 22.357 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.656 -18.992 21.869 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.601 -19.979 23.917 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.439 -19.066 23.933 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.431 -20.807 26.222 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.267 -19.891 26.239 1.00 0.00 H new ATOM 0 HH TYR A 25 11.315 -20.773 27.969 1.00 0.00 H new ATOM 407 N HIS A 26 12.152 -21.452 20.618 1.00 0.00 N ATOM 408 CA HIS A 26 11.641 -22.807 20.447 1.00 0.00 C ATOM 409 C HIS A 26 12.653 -23.681 19.712 1.00 0.00 C ATOM 410 O HIS A 26 12.866 -24.839 20.073 1.00 0.00 O ATOM 411 CB HIS A 26 10.319 -22.783 19.680 1.00 0.00 C ATOM 412 CG HIS A 26 9.142 -23.210 20.502 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.824 -24.532 20.731 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.205 -22.482 21.153 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.741 -24.599 21.485 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.346 -23.368 21.756 1.00 0.00 N ATOM 0 H HIS A 26 11.637 -20.739 20.102 1.00 0.00 H new ATOM 0 HA HIS A 26 11.471 -23.232 21.436 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.144 -21.774 19.306 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.401 -23.436 18.811 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.144 -21.404 21.191 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.261 -25.506 21.822 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.535 -23.116 22.321 1.00 0.00 H new ATOM 424 N TYR A 27 13.273 -23.119 18.681 1.00 0.00 N ATOM 425 CA TYR A 27 14.260 -23.848 17.893 1.00 0.00 C ATOM 426 C TYR A 27 15.461 -24.238 18.750 1.00 0.00 C ATOM 427 O TYR A 27 15.819 -25.412 18.840 1.00 0.00 O ATOM 428 CB TYR A 27 14.721 -23.003 16.705 1.00 0.00 C ATOM 429 CG TYR A 27 15.976 -23.523 16.042 1.00 0.00 C ATOM 430 CD1 TYR A 27 17.233 -23.104 16.462 1.00 0.00 C ATOM 431 CD2 TYR A 27 15.906 -24.435 14.996 1.00 0.00 C ATOM 432 CE1 TYR A 27 18.382 -23.576 15.858 1.00 0.00 C ATOM 433 CE2 TYR A 27 17.050 -24.914 14.387 1.00 0.00 C ATOM 434 CZ TYR A 27 18.285 -24.481 14.821 1.00 0.00 C ATOM 435 OH TYR A 27 19.428 -24.955 14.219 1.00 0.00 O ATOM 0 H TYR A 27 13.110 -22.161 18.371 1.00 0.00 H new ATOM 0 HA TYR A 27 13.790 -24.759 17.522 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.920 -22.962 15.967 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.895 -21.981 17.043 1.00 0.00 H new ATOM 0 HD1 TYR A 27 17.313 -22.397 17.275 1.00 0.00 H new ATOM 0 HD2 TYR A 27 14.940 -24.775 14.653 1.00 0.00 H new ATOM 0 HE1 TYR A 27 19.351 -23.239 16.196 1.00 0.00 H new ATOM 0 HE2 TYR A 27 16.977 -25.623 13.576 1.00 0.00 H new ATOM 0 HH TYR A 27 19.186 -25.585 13.508 1.00 0.00 H new ATOM 445 N VAL A 28 16.079 -23.243 19.379 1.00 0.00 N ATOM 446 CA VAL A 28 17.238 -23.480 20.231 1.00 0.00 C ATOM 447 C VAL A 28 16.879 -24.377 21.410 1.00 0.00 C ATOM 448 O VAL A 28 17.662 -25.240 21.808 1.00 0.00 O ATOM 449 CB VAL A 28 17.822 -22.158 20.764 1.00 0.00 C ATOM 450 CG1 VAL A 28 18.945 -22.431 21.754 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.312 -21.291 19.615 1.00 0.00 C ATOM 0 H VAL A 28 15.796 -22.265 19.314 1.00 0.00 H new ATOM 0 HA VAL A 28 17.987 -23.977 19.615 1.00 0.00 H new ATOM 0 HB VAL A 28 17.033 -21.617 21.286 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.345 -21.486 22.120 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.558 -23.010 22.593 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.737 -22.993 21.260 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.721 -20.361 20.010 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.087 -21.823 19.063 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.480 -21.067 18.948 1.00 0.00 H new ATOM 461 N ALA A 29 15.690 -24.168 21.966 1.00 0.00 N ATOM 462 CA ALA A 29 15.226 -24.959 23.098 1.00 0.00 C ATOM 463 C ALA A 29 15.049 -26.423 22.709 1.00 0.00 C ATOM 464 O ALA A 29 15.268 -27.323 23.521 1.00 0.00 O ATOM 465 CB ALA A 29 13.921 -24.393 23.638 1.00 0.00 C ATOM 0 H ALA A 29 15.031 -23.457 21.650 1.00 0.00 H new ATOM 0 HA ALA A 29 15.983 -24.907 23.880 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.586 -24.994 24.483 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.077 -23.364 23.963 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.163 -24.415 22.855 1.00 0.00 H new ATOM 471 N VAL A 30 14.650 -26.655 21.463 1.00 0.00 N ATOM 472 CA VAL A 30 14.444 -28.010 20.966 1.00 0.00 C ATOM 473 C VAL A 30 15.739 -28.597 20.414 1.00 0.00 C ATOM 474 O VAL A 30 15.903 -29.814 20.351 1.00 0.00 O ATOM 475 CB VAL A 30 13.367 -28.047 19.865 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.249 -29.446 19.280 1.00 0.00 C ATOM 477 CG2 VAL A 30 12.029 -27.574 20.413 1.00 0.00 C ATOM 0 H VAL A 30 14.463 -25.922 20.779 1.00 0.00 H new ATOM 0 HA VAL A 30 14.109 -28.609 21.813 1.00 0.00 H new ATOM 0 HB VAL A 30 13.666 -27.369 19.065 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.484 -29.453 18.504 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.205 -29.742 18.849 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.973 -30.148 20.067 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.280 -27.607 19.622 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.721 -28.224 21.232 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.126 -26.552 20.779 1.00 0.00 H new ATOM 487 N ASN A 31 16.656 -27.721 20.017 1.00 0.00 N ATOM 488 CA ASN A 31 17.938 -28.152 19.470 1.00 0.00 C ATOM 489 C ASN A 31 18.972 -28.325 20.579 1.00 0.00 C ATOM 490 O ASN A 31 19.965 -29.031 20.410 1.00 0.00 O ATOM 491 CB ASN A 31 18.443 -27.139 18.440 1.00 0.00 C ATOM 492 CG ASN A 31 18.302 -27.643 17.017 1.00 0.00 C ATOM 493 OD1 ASN A 31 17.231 -27.234 16.348 1.00 0.00 O flip ATOM 494 ND2 ASN A 31 19.147 -28.392 16.525 1.00 0.00 N flip ATOM 0 H ASN A 31 16.536 -26.709 20.064 1.00 0.00 H new ATOM 0 HA ASN A 31 17.791 -29.115 18.981 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.889 -26.207 18.549 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.490 -26.912 18.640 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.955 -28.681 17.076 1.00 0.00 H new ATOM 0 HD22 ASN A 31 19.039 -28.723 15.566 1.00 0.00 H new ATOM 501 N ASN A 32 18.729 -27.677 21.713 1.00 0.00 N ATOM 502 CA ASN A 32 19.638 -27.759 22.850 1.00 0.00 C ATOM 503 C ASN A 32 19.042 -28.616 23.963 1.00 0.00 C ATOM 504 O ASN A 32 17.947 -28.355 24.462 1.00 0.00 O ATOM 505 CB ASN A 32 19.952 -26.359 23.382 1.00 0.00 C ATOM 506 CG ASN A 32 20.867 -25.581 22.456 1.00 0.00 C ATOM 507 OD1 ASN A 32 20.477 -25.474 21.191 1.00 0.00 O flip ATOM 508 ND2 ASN A 32 21.913 -25.082 22.874 1.00 0.00 N flip ATOM 0 H ASN A 32 17.910 -27.089 21.869 1.00 0.00 H new ATOM 0 HA ASN A 32 20.562 -28.227 22.510 1.00 0.00 H new ATOM 0 HB2 ASN A 32 19.022 -25.807 23.517 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.418 -26.442 24.364 1.00 0.00 H new ATOM 0 HD21 ASN A 32 22.173 -25.189 23.854 1.00 0.00 H new ATOM 0 HD22 ASN A 32 22.519 -24.561 22.240 1.00 0.00 H new