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= -0.0364 X(o=-0.036,f=-0.21) USER MOD Single : A 12 ASN : amide:sc= -0.0661 X(o=-0.066,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 74:sc= 0.667 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.167 X(o=-0.17,f=-0.016) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.122 F(o=-0.76,f=-0.12) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.197 F(o=-1.5,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.421 3.186 2.986 1.00 0.00 N ATOM 64 CA VAL A 5 5.050 1.885 3.179 1.00 0.00 C ATOM 65 C VAL A 5 6.176 1.966 4.204 1.00 0.00 C ATOM 66 O VAL A 5 6.646 0.945 4.706 1.00 0.00 O ATOM 67 CB VAL A 5 5.614 1.332 1.857 1.00 0.00 C ATOM 68 CG1 VAL A 5 6.102 -0.097 2.040 1.00 0.00 C ATOM 69 CG2 VAL A 5 4.565 1.408 0.758 1.00 0.00 C ATOM 0 HA VAL A 5 4.276 1.211 3.545 1.00 0.00 H new ATOM 0 HB VAL A 5 6.465 1.946 1.560 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.497 -0.470 1.095 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.887 -0.119 2.796 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.272 -0.727 2.361 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.980 1.013 -0.169 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.694 0.819 1.045 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.268 2.446 0.610 1.00 0.00 H new ATOM 79 N GLN A 6 6.604 3.187 4.510 1.00 0.00 N ATOM 80 CA GLN A 6 7.676 3.400 5.475 1.00 0.00 C ATOM 81 C GLN A 6 7.259 2.928 6.864 1.00 0.00 C ATOM 82 O GLN A 6 8.026 2.261 7.560 1.00 0.00 O ATOM 83 CB GLN A 6 8.062 4.880 5.521 1.00 0.00 C ATOM 84 CG GLN A 6 8.166 5.524 4.149 1.00 0.00 C ATOM 85 CD GLN A 6 9.035 4.728 3.195 1.00 0.00 C ATOM 86 OE1 GLN A 6 10.087 4.215 3.577 1.00 0.00 O ATOM 87 NE2 GLN A 6 8.598 4.622 1.945 1.00 0.00 N ATOM 0 H GLN A 6 6.225 4.043 4.104 1.00 0.00 H new ATOM 0 HA GLN A 6 8.539 2.816 5.157 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.323 5.421 6.112 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.018 4.982 6.034 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.168 5.628 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.574 6.529 4.254 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.720 5.064 1.673 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.141 4.099 1.258 1.00 0.00 H new ATOM 96 N LEU A 7 6.041 3.278 7.262 1.00 0.00 N ATOM 97 CA LEU A 7 5.522 2.890 8.569 1.00 0.00 C ATOM 98 C LEU A 7 5.603 1.379 8.761 1.00 0.00 C ATOM 99 O LEU A 7 5.806 0.895 9.874 1.00 0.00 O ATOM 100 CB LEU A 7 4.074 3.359 8.725 1.00 0.00 C ATOM 101 CG LEU A 7 3.314 2.802 9.929 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.884 3.928 10.856 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.108 1.995 9.471 1.00 0.00 C ATOM 0 H LEU A 7 5.394 3.830 6.698 1.00 0.00 H new ATOM 0 HA LEU A 7 6.136 3.368 9.332 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.071 4.447 8.790 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.527 3.092 7.821 1.00 0.00 H new ATOM 0 HG LEU A 7 3.981 2.140 10.481 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.345 3.513 11.707 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.765 4.464 11.211 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.234 4.616 10.315 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.579 1.606 10.341 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.439 2.635 8.896 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.441 1.165 8.848 1.00 0.00 H new ATOM 115 N ALA A 8 5.445 0.640 7.667 1.00 0.00 N ATOM 116 CA ALA A 8 5.505 -0.815 7.714 1.00 0.00 C ATOM 117 C ALA A 8 6.771 -1.291 8.418 1.00 0.00 C ATOM 118 O ALA A 8 6.757 -2.297 9.128 1.00 0.00 O ATOM 119 CB ALA A 8 5.432 -1.392 6.308 1.00 0.00 C ATOM 0 H ALA A 8 5.275 1.026 6.738 1.00 0.00 H new ATOM 0 HA ALA A 8 4.648 -1.170 8.286 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.478 -2.480 6.358 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.496 -1.090 5.839 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.270 -1.020 5.718 1.00 0.00 H new ATOM 125 N ILE A 9 7.864 -0.562 8.216 1.00 0.00 N ATOM 126 CA ILE A 9 9.138 -0.910 8.832 1.00 0.00 C ATOM 127 C ILE A 9 9.080 -0.743 10.347 1.00 0.00 C ATOM 128 O ILE A 9 9.769 -1.446 11.086 1.00 0.00 O ATOM 129 CB ILE A 9 10.287 -0.048 8.275 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.365 -0.185 6.753 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.607 -0.446 8.917 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.350 0.766 6.111 1.00 0.00 C ATOM 0 H ILE A 9 7.892 0.273 7.631 1.00 0.00 H new ATOM 0 HA ILE A 9 9.330 -1.956 8.591 1.00 0.00 H new ATOM 0 HB ILE A 9 10.089 0.996 8.517 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.644 -1.208 6.502 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.376 -0.011 6.329 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.409 0.172 8.513 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.545 -0.301 9.996 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.814 -1.495 8.703 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.353 0.613 5.032 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.060 1.793 6.331 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.348 0.578 6.507 1.00 0.00 H new ATOM 144 N PHE A 10 8.252 0.191 10.802 1.00 0.00 N ATOM 145 CA PHE A 10 8.103 0.451 12.230 1.00 0.00 C ATOM 146 C PHE A 10 7.130 -0.540 12.863 1.00 0.00 C ATOM 147 O PHE A 10 7.236 -0.858 14.047 1.00 0.00 O ATOM 148 CB PHE A 10 7.615 1.882 12.461 1.00 0.00 C ATOM 149 CG PHE A 10 7.742 2.335 13.887 1.00 0.00 C ATOM 150 CD1 PHE A 10 8.917 2.126 14.592 1.00 0.00 C ATOM 151 CD2 PHE A 10 6.688 2.972 14.523 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.036 2.542 15.905 1.00 0.00 C ATOM 153 CE2 PHE A 10 6.802 3.390 15.835 1.00 0.00 C ATOM 154 CZ PHE A 10 7.978 3.176 16.527 1.00 0.00 C ATOM 0 H PHE A 10 7.674 0.781 10.203 1.00 0.00 H new ATOM 0 HA PHE A 10 9.078 0.328 12.701 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.182 2.558 11.821 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.571 1.955 12.156 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.748 1.633 14.110 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.767 3.144 13.987 1.00 0.00 H new ATOM 0 HE1 PHE A 10 9.956 2.371 16.444 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.972 3.884 16.319 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.070 3.504 17.552 1.00 0.00 H new ATOM 164 N ALA A 11 6.183 -1.022 12.066 1.00 0.00 N ATOM 165 CA ALA A 11 5.192 -1.977 12.547 1.00 0.00 C ATOM 166 C ALA A 11 5.742 -3.399 12.521 1.00 0.00 C ATOM 167 O ALA A 11 5.526 -4.175 13.451 1.00 0.00 O ATOM 168 CB ALA A 11 3.922 -1.884 11.714 1.00 0.00 C ATOM 0 H ALA A 11 6.081 -0.767 11.084 1.00 0.00 H new ATOM 0 HA ALA A 11 4.954 -1.727 13.581 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.191 -2.603 12.084 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.511 -0.877 11.788 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.153 -2.106 10.672 1.00 0.00 H new ATOM 174 N ASN A 12 6.453 -3.734 11.449 1.00 0.00 N ATOM 175 CA ASN A 12 7.033 -5.064 11.302 1.00 0.00 C ATOM 176 C ASN A 12 8.075 -5.326 12.384 1.00 0.00 C ATOM 177 O ASN A 12 8.181 -6.438 12.901 1.00 0.00 O ATOM 178 CB ASN A 12 7.668 -5.215 9.918 1.00 0.00 C ATOM 179 CG ASN A 12 7.438 -6.591 9.324 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.384 -7.340 9.077 1.00 0.00 O ATOM 181 ND2 ASN A 12 6.176 -6.931 9.090 1.00 0.00 N ATOM 0 H ASN A 12 6.641 -3.103 10.670 1.00 0.00 H new ATOM 0 HA ASN A 12 6.233 -5.796 11.409 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.257 -4.460 9.248 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.739 -5.028 9.990 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.960 -7.844 8.690 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.423 -6.279 9.310 1.00 0.00 H new ATOM 188 N MET A 13 8.842 -4.294 12.722 1.00 0.00 N ATOM 189 CA MET A 13 9.875 -4.413 13.744 1.00 0.00 C ATOM 190 C MET A 13 9.255 -4.528 15.133 1.00 0.00 C ATOM 191 O MET A 13 9.776 -5.231 16.000 1.00 0.00 O ATOM 192 CB MET A 13 10.815 -3.207 13.691 1.00 0.00 C ATOM 193 CG MET A 13 12.278 -3.568 13.893 1.00 0.00 C ATOM 194 SD MET A 13 12.634 -4.109 15.576 1.00 0.00 S ATOM 195 CE MET A 13 14.226 -3.335 15.851 1.00 0.00 C ATOM 0 H MET A 13 8.767 -3.367 12.303 1.00 0.00 H new ATOM 0 HA MET A 13 10.446 -5.320 13.544 1.00 0.00 H new ATOM 0 HB2 MET A 13 10.701 -2.710 12.727 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.517 -2.490 14.456 1.00 0.00 H new ATOM 0 HG2 MET A 13 12.553 -4.359 13.195 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.898 -2.704 13.655 1.00 0.00 H new ATOM 0 HE1 MET A 13 14.580 -3.577 16.853 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.941 -3.702 15.115 1.00 0.00 H new ATOM 0 HE3 MET A 13 14.127 -2.254 15.753 1.00 0.00 H new ATOM 205 N LEU A 14 8.140 -3.835 15.338 1.00 0.00 N ATOM 206 CA LEU A 14 7.449 -3.860 16.622 1.00 0.00 C ATOM 207 C LEU A 14 6.995 -5.274 16.969 1.00 0.00 C ATOM 208 O LEU A 14 6.698 -5.576 18.124 1.00 0.00 O ATOM 209 CB LEU A 14 6.244 -2.918 16.593 1.00 0.00 C ATOM 210 CG LEU A 14 5.995 -2.106 17.865 1.00 0.00 C ATOM 211 CD1 LEU A 14 5.622 -0.673 17.519 1.00 0.00 C ATOM 212 CD2 LEU A 14 4.907 -2.755 18.707 1.00 0.00 C ATOM 0 H LEU A 14 7.695 -3.249 14.631 1.00 0.00 H new ATOM 0 HA LEU A 14 8.147 -3.524 17.389 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.371 -2.224 15.762 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.352 -3.508 16.382 1.00 0.00 H new ATOM 0 HG LEU A 14 6.916 -2.088 18.448 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.449 -0.111 18.436 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.434 -0.211 16.958 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.715 -0.669 16.914 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.743 -2.164 19.608 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.982 -2.804 18.132 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.215 -3.763 18.985 1.00 0.00 H new ATOM 224 N GLY A 15 6.946 -6.139 15.960 1.00 0.00 N ATOM 225 CA GLY A 15 6.530 -7.512 16.179 1.00 0.00 C ATOM 226 C GLY A 15 7.670 -8.497 16.011 1.00 0.00 C ATOM 227 O GLY A 15 7.766 -9.478 16.749 1.00 0.00 O ATOM 0 H GLY A 15 7.187 -5.913 14.995 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.117 -7.607 17.183 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.732 -7.762 15.480 1.00 0.00 H new ATOM 231 N VAL A 16 8.536 -8.237 15.037 1.00 0.00 N ATOM 232 CA VAL A 16 9.674 -9.109 14.773 1.00 0.00 C ATOM 233 C VAL A 16 10.479 -9.361 16.043 1.00 0.00 C ATOM 234 O VAL A 16 11.172 -10.371 16.161 1.00 0.00 O ATOM 235 CB VAL A 16 10.603 -8.510 13.700 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.955 -9.206 13.715 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.960 -8.607 12.325 1.00 0.00 C ATOM 0 H VAL A 16 8.471 -7.429 14.418 1.00 0.00 H new ATOM 0 HA VAL A 16 9.271 -10.054 14.408 1.00 0.00 H new ATOM 0 HB VAL A 16 10.761 -7.456 13.929 1.00 0.00 H new ATOM 0 HG11 VAL A 16 12.598 -8.769 12.950 1.00 0.00 H new ATOM 0 HG12 VAL A 16 12.418 -9.080 14.694 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.820 -10.268 13.512 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.630 -8.179 11.579 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.770 -9.653 12.085 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.018 -8.058 12.324 1.00 0.00 H new ATOM 247 N SER A 17 10.382 -8.435 16.992 1.00 0.00 N ATOM 248 CA SER A 17 11.104 -8.555 18.253 1.00 0.00 C ATOM 249 C SER A 17 10.527 -9.682 19.104 1.00 0.00 C ATOM 250 O SER A 17 11.244 -10.598 19.511 1.00 0.00 O ATOM 251 CB SER A 17 11.045 -7.236 19.026 1.00 0.00 C ATOM 252 OG SER A 17 11.390 -6.142 18.194 1.00 0.00 O ATOM 0 H SER A 17 9.811 -7.594 16.911 1.00 0.00 H new ATOM 0 HA SER A 17 12.144 -8.790 18.027 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.042 -7.090 19.427 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.725 -7.279 19.877 1.00 0.00 H new ATOM 0 HG SER A 17 10.652 -5.955 17.577 1.00 0.00 H new ATOM 258 N LEU A 18 9.227 -9.609 19.369 1.00 0.00 N ATOM 259 CA LEU A 18 8.552 -10.622 20.172 1.00 0.00 C ATOM 260 C LEU A 18 8.316 -11.892 19.360 1.00 0.00 C ATOM 261 O LEU A 18 7.995 -12.944 19.913 1.00 0.00 O ATOM 262 CB LEU A 18 7.220 -10.083 20.696 1.00 0.00 C ATOM 263 CG LEU A 18 7.204 -8.606 21.093 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.825 -8.203 21.592 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.259 -8.327 22.152 1.00 0.00 C ATOM 0 H LEU A 18 8.620 -8.859 19.039 1.00 0.00 H new ATOM 0 HA LEU A 18 9.195 -10.867 21.018 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.460 -10.241 19.931 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.927 -10.675 21.563 1.00 0.00 H new ATOM 0 HG LEU A 18 7.437 -8.010 20.211 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.832 -7.149 21.870 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.091 -8.365 20.803 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.562 -8.806 22.461 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.233 -7.271 22.422 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.057 -8.933 23.035 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.244 -8.577 21.759 1.00 0.00 H new ATOM 277 N PHE A 19 8.478 -11.786 18.045 1.00 0.00 N ATOM 278 CA PHE A 19 8.284 -12.926 17.157 1.00 0.00 C ATOM 279 C PHE A 19 9.589 -13.692 16.962 1.00 0.00 C ATOM 280 O PHE A 19 9.698 -14.860 17.338 1.00 0.00 O ATOM 281 CB PHE A 19 7.747 -12.457 15.802 1.00 0.00 C ATOM 282 CG PHE A 19 7.428 -13.584 14.862 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.018 -14.815 15.349 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.537 -13.413 13.492 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.725 -15.854 14.486 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.244 -14.448 12.624 1.00 0.00 C ATOM 287 CZ PHE A 19 6.837 -15.670 13.122 1.00 0.00 C ATOM 0 H PHE A 19 8.743 -10.922 17.571 1.00 0.00 H new ATOM 0 HA PHE A 19 7.557 -13.595 17.618 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.848 -11.863 15.962 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.483 -11.802 15.335 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.926 -14.964 16.415 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.855 -12.459 13.097 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.409 -16.809 14.878 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.333 -14.301 11.558 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.607 -16.480 12.446 1.00 0.00 H new ATOM 297 N LEU A 20 10.576 -13.028 16.372 1.00 0.00 N ATOM 298 CA LEU A 20 11.874 -13.645 16.125 1.00 0.00 C ATOM 299 C LEU A 20 12.448 -14.236 17.409 1.00 0.00 C ATOM 300 O LEU A 20 13.078 -15.295 17.391 1.00 0.00 O ATOM 301 CB LEU A 20 12.847 -12.619 15.543 1.00 0.00 C ATOM 302 CG LEU A 20 14.262 -13.122 15.257 1.00 0.00 C ATOM 303 CD1 LEU A 20 15.107 -13.090 16.521 1.00 0.00 C ATOM 304 CD2 LEU A 20 14.221 -14.529 14.677 1.00 0.00 C ATOM 0 H LEU A 20 10.502 -12.061 16.055 1.00 0.00 H new ATOM 0 HA LEU A 20 11.734 -14.452 15.405 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.425 -12.234 14.614 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.914 -11.779 16.235 1.00 0.00 H new ATOM 0 HG LEU A 20 14.720 -12.460 14.522 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.111 -13.452 16.297 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.165 -12.068 16.894 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.652 -13.728 17.279 1.00 0.00 H new ATOM 0 HD21 LEU A 20 15.237 -14.871 14.480 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.743 -15.202 15.389 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.653 -14.523 13.747 1.00 0.00 H new ATOM 316 N LEU A 21 12.226 -13.547 18.523 1.00 0.00 N ATOM 317 CA LEU A 21 12.719 -14.004 19.817 1.00 0.00 C ATOM 318 C LEU A 21 12.120 -15.360 20.180 1.00 0.00 C ATOM 319 O LEU A 21 12.834 -16.276 20.588 1.00 0.00 O ATOM 320 CB LEU A 21 12.385 -12.980 20.903 1.00 0.00 C ATOM 321 CG LEU A 21 13.368 -11.818 21.055 1.00 0.00 C ATOM 322 CD1 LEU A 21 12.854 -10.814 22.076 1.00 0.00 C ATOM 323 CD2 LEU A 21 14.743 -12.332 21.454 1.00 0.00 C ATOM 0 H LEU A 21 11.707 -12.669 18.556 1.00 0.00 H new ATOM 0 HA LEU A 21 13.801 -14.112 19.748 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.397 -12.569 20.695 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.319 -13.501 21.858 1.00 0.00 H new ATOM 0 HG LEU A 21 13.456 -11.313 20.093 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.566 -9.994 22.171 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.891 -10.422 21.748 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.736 -11.305 23.042 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.430 -11.492 21.558 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.672 -12.862 22.404 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.114 -13.011 20.687 1.00 0.00 H new ATOM 335 N VAL A 22 10.806 -15.481 20.026 1.00 0.00 N ATOM 336 CA VAL A 22 10.111 -16.725 20.334 1.00 0.00 C ATOM 337 C VAL A 22 10.494 -17.826 19.351 1.00 0.00 C ATOM 338 O VAL A 22 10.792 -18.952 19.748 1.00 0.00 O ATOM 339 CB VAL A 22 8.583 -16.537 20.308 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.877 -17.854 20.591 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.161 -15.471 21.307 1.00 0.00 C ATOM 0 H VAL A 22 10.201 -14.732 19.690 1.00 0.00 H new ATOM 0 HA VAL A 22 10.416 -17.017 21.339 1.00 0.00 H new ATOM 0 HB VAL A 22 8.293 -16.204 19.311 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.798 -17.701 20.568 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.155 -18.586 19.833 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.171 -18.220 21.575 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.078 -15.351 21.275 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.464 -15.772 22.310 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.638 -14.525 21.053 1.00 0.00 H new ATOM 351 N VAL A 23 10.484 -17.492 18.064 1.00 0.00 N ATOM 352 CA VAL A 23 10.831 -18.451 17.022 1.00 0.00 C ATOM 353 C VAL A 23 12.208 -19.056 17.270 1.00 0.00 C ATOM 354 O VAL A 23 12.372 -20.277 17.265 1.00 0.00 O ATOM 355 CB VAL A 23 10.814 -17.797 15.628 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.007 -18.845 14.544 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.516 -17.031 15.416 1.00 0.00 C ATOM 0 H VAL A 23 10.239 -16.564 17.718 1.00 0.00 H new ATOM 0 HA VAL A 23 10.079 -19.239 17.054 1.00 0.00 H new ATOM 0 HB VAL A 23 11.641 -17.090 15.567 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.992 -18.364 13.566 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.965 -19.345 14.688 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.203 -19.579 14.600 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.520 -16.575 14.426 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.672 -17.716 15.496 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.425 -16.253 16.174 1.00 0.00 H new ATOM 367 N LEU A 24 13.196 -18.196 17.487 1.00 0.00 N ATOM 368 CA LEU A 24 14.561 -18.645 17.738 1.00 0.00 C ATOM 369 C LEU A 24 14.665 -19.344 19.090 1.00 0.00 C ATOM 370 O LEU A 24 15.555 -20.166 19.309 1.00 0.00 O ATOM 371 CB LEU A 24 15.527 -17.460 17.689 1.00 0.00 C ATOM 372 CG LEU A 24 16.692 -17.583 16.705 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.599 -16.511 15.631 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.021 -17.492 17.440 1.00 0.00 C ATOM 0 H LEU A 24 13.078 -17.183 17.494 1.00 0.00 H new ATOM 0 HA LEU A 24 14.831 -19.358 16.959 1.00 0.00 H new ATOM 0 HB2 LEU A 24 14.959 -16.564 17.438 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.936 -17.309 18.688 1.00 0.00 H new ATOM 0 HG LEU A 24 16.633 -18.558 16.221 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.436 -16.614 14.940 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.662 -16.623 15.085 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.632 -15.526 16.096 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.839 -17.581 16.725 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.089 -16.532 17.951 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.088 -18.298 18.171 1.00 0.00 H new ATOM 386 N TYR A 25 13.749 -19.012 19.993 1.00 0.00 N ATOM 387 CA TYR A 25 13.737 -19.608 21.324 1.00 0.00 C ATOM 388 C TYR A 25 13.275 -21.061 21.267 1.00 0.00 C ATOM 389 O TYR A 25 13.914 -21.950 21.830 1.00 0.00 O ATOM 390 CB TYR A 25 12.825 -18.807 22.255 1.00 0.00 C ATOM 391 CG TYR A 25 12.805 -19.326 23.675 1.00 0.00 C ATOM 392 CD1 TYR A 25 13.947 -19.865 24.255 1.00 0.00 C ATOM 393 CD2 TYR A 25 11.644 -19.277 24.437 1.00 0.00 C ATOM 394 CE1 TYR A 25 13.933 -20.340 25.552 1.00 0.00 C ATOM 395 CE2 TYR A 25 11.622 -19.749 25.736 1.00 0.00 C ATOM 396 CZ TYR A 25 12.769 -20.280 26.288 1.00 0.00 C ATOM 397 OH TYR A 25 12.750 -20.752 27.581 1.00 0.00 O ATOM 0 H TYR A 25 13.005 -18.334 19.828 1.00 0.00 H new ATOM 0 HA TYR A 25 14.755 -19.585 21.714 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.150 -17.767 22.262 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.810 -18.822 21.857 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.861 -19.913 23.682 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.744 -18.863 24.007 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.829 -20.756 25.987 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.712 -19.702 26.315 1.00 0.00 H new ATOM 0 HH TYR A 25 11.853 -20.635 27.959 1.00 0.00 H new ATOM 407 N HIS A 26 12.160 -21.294 20.581 1.00 0.00 N ATOM 408 CA HIS A 26 11.612 -22.639 20.448 1.00 0.00 C ATOM 409 C HIS A 26 12.549 -23.530 19.639 1.00 0.00 C ATOM 410 O HIS A 26 12.753 -24.698 19.972 1.00 0.00 O ATOM 411 CB HIS A 26 10.237 -22.588 19.782 1.00 0.00 C ATOM 412 CG HIS A 26 9.098 -22.701 20.749 1.00 0.00 C ATOM 413 ND1 HIS A 26 7.978 -21.899 20.689 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.910 -23.529 21.803 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.151 -22.228 21.666 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.693 -23.215 22.356 1.00 0.00 N ATOM 0 H HIS A 26 11.619 -20.569 20.109 1.00 0.00 H new ATOM 0 HA HIS A 26 11.509 -23.063 21.447 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.144 -21.652 19.231 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.165 -23.395 19.053 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.591 -24.294 22.145 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.195 -21.768 21.866 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.275 -23.670 23.168 1.00 0.00 H new ATOM 424 N TYR A 27 13.117 -22.972 18.575 1.00 0.00 N ATOM 425 CA TYR A 27 14.030 -23.717 17.717 1.00 0.00 C ATOM 426 C TYR A 27 15.279 -24.137 18.485 1.00 0.00 C ATOM 427 O TYR A 27 15.614 -25.320 18.550 1.00 0.00 O ATOM 428 CB TYR A 27 14.424 -22.875 16.503 1.00 0.00 C ATOM 429 CG TYR A 27 15.611 -23.424 15.744 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.439 -24.339 14.713 1.00 0.00 C ATOM 431 CD2 TYR A 27 16.905 -23.028 16.060 1.00 0.00 C ATOM 432 CE1 TYR A 27 16.521 -24.843 14.017 1.00 0.00 C ATOM 433 CE2 TYR A 27 17.993 -23.526 15.369 1.00 0.00 C ATOM 434 CZ TYR A 27 17.795 -24.434 14.349 1.00 0.00 C ATOM 435 OH TYR A 27 18.876 -24.933 13.659 1.00 0.00 O ATOM 0 H TYR A 27 12.961 -22.006 18.287 1.00 0.00 H new ATOM 0 HA TYR A 27 13.516 -24.616 17.376 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.572 -22.806 15.827 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.652 -21.861 16.833 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.442 -24.662 14.451 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.063 -22.319 16.859 1.00 0.00 H new ATOM 0 HE1 TYR A 27 16.370 -25.553 13.218 1.00 0.00 H new ATOM 0 HE2 TYR A 27 18.992 -23.207 15.626 1.00 0.00 H new ATOM 0 HH TYR A 27 19.701 -24.543 14.016 1.00 0.00 H new ATOM 445 N VAL A 28 15.965 -23.158 19.067 1.00 0.00 N ATOM 446 CA VAL A 28 17.177 -23.424 19.833 1.00 0.00 C ATOM 447 C VAL A 28 16.882 -24.313 21.037 1.00 0.00 C ATOM 448 O VAL A 28 17.674 -25.188 21.384 1.00 0.00 O ATOM 449 CB VAL A 28 17.830 -22.118 20.321 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.029 -22.419 21.207 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.235 -21.251 19.139 1.00 0.00 C ATOM 0 H VAL A 28 15.702 -22.174 19.023 1.00 0.00 H new ATOM 0 HA VAL A 28 17.867 -23.939 19.165 1.00 0.00 H new ATOM 0 HB VAL A 28 17.100 -21.567 20.913 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.478 -21.484 21.542 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.706 -22.997 22.073 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.764 -22.992 20.642 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.695 -20.332 19.502 1.00 0.00 H new ATOM 0 HG22 VAL A 28 18.948 -21.793 18.518 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.352 -21.006 18.548 1.00 0.00 H new ATOM 461 N ALA A 29 15.736 -24.082 21.670 1.00 0.00 N ATOM 462 CA ALA A 29 15.335 -24.863 22.833 1.00 0.00 C ATOM 463 C ALA A 29 15.098 -26.322 22.459 1.00 0.00 C ATOM 464 O ALA A 29 15.350 -27.226 23.256 1.00 0.00 O ATOM 465 CB ALA A 29 14.085 -24.267 23.463 1.00 0.00 C ATOM 0 H ALA A 29 15.069 -23.360 21.396 1.00 0.00 H new ATOM 0 HA ALA A 29 16.146 -24.829 23.560 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.797 -24.860 24.331 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.288 -23.243 23.775 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.274 -24.271 22.735 1.00 0.00 H new ATOM 471 N VAL A 30 14.610 -26.545 21.243 1.00 0.00 N ATOM 472 CA VAL A 30 14.338 -27.894 20.764 1.00 0.00 C ATOM 473 C VAL A 30 15.577 -28.509 20.121 1.00 0.00 C ATOM 474 O VAL A 30 15.709 -29.730 20.048 1.00 0.00 O ATOM 475 CB VAL A 30 13.184 -27.906 19.743 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.000 -29.299 19.162 1.00 0.00 C ATOM 477 CG2 VAL A 30 11.898 -27.414 20.389 1.00 0.00 C ATOM 0 H VAL A 30 14.395 -25.808 20.572 1.00 0.00 H new ATOM 0 HA VAL A 30 14.050 -28.486 21.633 1.00 0.00 H new ATOM 0 HB VAL A 30 13.436 -27.229 18.927 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.181 -29.288 18.443 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.918 -29.609 18.662 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.770 -30.000 19.964 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.093 -27.429 19.654 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.639 -28.064 21.225 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.039 -26.396 20.752 1.00 0.00 H new ATOM 487 N ASN A 31 16.482 -27.654 19.657 1.00 0.00 N ATOM 488 CA ASN A 31 17.711 -28.113 19.020 1.00 0.00 C ATOM 489 C ASN A 31 18.820 -28.303 20.051 1.00 0.00 C ATOM 490 O ASN A 31 19.787 -29.024 19.811 1.00 0.00 O ATOM 491 CB ASN A 31 18.159 -27.114 17.951 1.00 0.00 C ATOM 492 CG ASN A 31 17.910 -27.623 16.544 1.00 0.00 C ATOM 493 OD1 ASN A 31 16.811 -27.183 15.943 1.00 0.00 O flip ATOM 494 ND2 ASN A 31 18.696 -28.402 16.005 1.00 0.00 N flip ATOM 0 H ASN A 31 16.388 -26.640 19.710 1.00 0.00 H new ATOM 0 HA ASN A 31 17.509 -29.075 18.548 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.629 -26.172 18.093 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.221 -26.904 18.076 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.529 -28.714 16.505 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.515 -28.736 15.058 1.00 0.00 H new ATOM 501 N ASN A 32 18.671 -27.650 21.199 1.00 0.00 N ATOM 502 CA ASN A 32 19.659 -27.748 22.267 1.00 0.00 C ATOM 503 C ASN A 32 19.131 -28.593 23.422 1.00 0.00 C ATOM 504 O ASN A 32 18.080 -28.312 24.000 1.00 0.00 O ATOM 505 CB ASN A 32 20.035 -26.353 22.772 1.00 0.00 C ATOM 506 CG ASN A 32 20.864 -25.578 21.766 1.00 0.00 C ATOM 507 OD1 ASN A 32 20.312 -25.376 20.575 1.00 0.00 O flip ATOM 508 ND2 ASN A 32 21.988 -25.167 22.056 1.00 0.00 N flip ATOM 0 H ASN A 32 17.876 -27.048 21.413 1.00 0.00 H new ATOM 0 HA ASN A 32 20.547 -28.233 21.862 1.00 0.00 H new ATOM 0 HB2 ASN A 32 19.127 -25.794 22.998 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.592 -26.445 23.704 1.00 0.00 H new ATOM 0 HD21 ASN A 32 22.373 -25.345 22.984 1.00 0.00 H new ATOM 0 HD22 ASN A 32 22.534 -24.648 21.369 1.00 0.00 H new