USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 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= -0.0225 X(o=-0.022,f=-0.022) USER MOD Single : A 12 ASN : amide:sc= -0.0879 X(o=-0.088,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 75:sc= 0.115 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 : amide:sc= -0.777 K(o=-0.78,f=-0.12) USER MOD Single : A 32 ASN : amide:sc= -1.56 K(o=-1.6,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.286 3.615 3.155 1.00 0.00 N ATOM 64 CA VAL A 5 4.783 2.253 3.309 1.00 0.00 C ATOM 65 C VAL A 5 5.994 2.211 4.234 1.00 0.00 C ATOM 66 O VAL A 5 6.389 1.145 4.707 1.00 0.00 O ATOM 67 CB VAL A 5 5.168 1.639 1.950 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.534 0.171 2.111 1.00 0.00 C ATOM 69 CG2 VAL A 5 4.034 1.807 0.950 1.00 0.00 C ATOM 0 HA VAL A 5 3.974 1.669 3.747 1.00 0.00 H new ATOM 0 HB VAL A 5 6.042 2.166 1.567 1.00 0.00 H new ATOM 0 HG11 VAL A 5 5.803 -0.245 1.140 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.380 0.080 2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.681 -0.374 2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.323 1.368 -0.005 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.141 1.306 1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.824 2.868 0.813 1.00 0.00 H new ATOM 79 N GLN A 6 6.578 3.377 4.489 1.00 0.00 N ATOM 80 CA GLN A 6 7.745 3.473 5.359 1.00 0.00 C ATOM 81 C GLN A 6 7.398 3.052 6.783 1.00 0.00 C ATOM 82 O GLN A 6 8.143 2.305 7.419 1.00 0.00 O ATOM 83 CB GLN A 6 8.293 4.901 5.356 1.00 0.00 C ATOM 84 CG GLN A 6 8.350 5.528 3.972 1.00 0.00 C ATOM 85 CD GLN A 6 9.043 4.640 2.957 1.00 0.00 C ATOM 86 OE1 GLN A 6 8.445 4.234 1.960 1.00 0.00 O ATOM 87 NE2 GLN A 6 10.310 4.333 3.206 1.00 0.00 N ATOM 0 H GLN A 6 6.263 4.268 4.106 1.00 0.00 H new ATOM 0 HA GLN A 6 8.509 2.797 4.976 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.671 5.521 6.001 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.295 4.898 5.786 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.337 5.740 3.631 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.873 6.483 4.031 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.766 4.692 4.045 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.827 3.738 2.559 1.00 0.00 H new ATOM 96 N LEU A 7 6.264 3.535 7.278 1.00 0.00 N ATOM 97 CA LEU A 7 5.819 3.209 8.628 1.00 0.00 C ATOM 98 C LEU A 7 5.750 1.698 8.829 1.00 0.00 C ATOM 99 O LEU A 7 5.992 1.196 9.926 1.00 0.00 O ATOM 100 CB LEU A 7 4.449 3.834 8.900 1.00 0.00 C ATOM 101 CG LEU A 7 3.737 3.365 10.169 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.511 4.533 11.116 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.417 2.693 9.823 1.00 0.00 C ATOM 0 H LEU A 7 5.636 4.154 6.765 1.00 0.00 H new ATOM 0 HA LEU A 7 6.544 3.618 9.331 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.570 4.916 8.954 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.802 3.628 8.047 1.00 0.00 H new ATOM 0 HG LEU A 7 4.372 2.635 10.670 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.003 4.181 12.014 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.471 4.970 11.390 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.896 5.287 10.624 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.924 2.366 10.739 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.775 3.401 9.298 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.604 1.830 9.184 1.00 0.00 H new ATOM 115 N ALA A 8 5.419 0.979 7.761 1.00 0.00 N ATOM 116 CA ALA A 8 5.323 -0.474 7.819 1.00 0.00 C ATOM 117 C ALA A 8 6.584 -1.085 8.419 1.00 0.00 C ATOM 118 O ALA A 8 6.520 -2.082 9.140 1.00 0.00 O ATOM 119 CB ALA A 8 5.069 -1.042 6.430 1.00 0.00 C ATOM 0 H ALA A 8 5.213 1.379 6.846 1.00 0.00 H new ATOM 0 HA ALA A 8 4.484 -0.732 8.465 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.000 -2.128 6.488 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.135 -0.639 6.037 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.890 -0.766 5.768 1.00 0.00 H new ATOM 125 N ILE A 9 7.729 -0.482 8.118 1.00 0.00 N ATOM 126 CA ILE A 9 9.005 -0.967 8.629 1.00 0.00 C ATOM 127 C ILE A 9 9.093 -0.794 10.142 1.00 0.00 C ATOM 128 O ILE A 9 9.757 -1.570 10.828 1.00 0.00 O ATOM 129 CB ILE A 9 10.190 -0.236 7.970 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.074 -0.302 6.446 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.508 -0.838 8.434 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.135 0.500 5.724 1.00 0.00 C ATOM 0 H ILE A 9 7.799 0.343 7.523 1.00 0.00 H new ATOM 0 HA ILE A 9 9.061 -2.027 8.383 1.00 0.00 H new ATOM 0 HB ILE A 9 10.166 0.811 8.272 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.139 -1.343 6.129 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.090 0.061 6.148 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.336 -0.311 7.960 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.590 -0.743 9.517 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.544 -1.892 8.158 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.991 0.407 4.647 1.00 0.00 H new ATOM 0 HD12 ILE A 9 11.057 1.548 6.012 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.122 0.123 5.992 1.00 0.00 H new ATOM 144 N PHE A 10 8.417 0.228 10.655 1.00 0.00 N ATOM 145 CA PHE A 10 8.417 0.503 12.087 1.00 0.00 C ATOM 146 C PHE A 10 7.403 -0.377 12.810 1.00 0.00 C ATOM 147 O PHE A 10 7.579 -0.713 13.981 1.00 0.00 O ATOM 148 CB PHE A 10 8.104 1.979 12.345 1.00 0.00 C ATOM 149 CG PHE A 10 8.185 2.364 13.794 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.414 2.528 14.413 1.00 0.00 C ATOM 151 CD2 PHE A 10 7.033 2.564 14.537 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.491 2.882 15.747 1.00 0.00 C ATOM 153 CE2 PHE A 10 7.104 2.918 15.871 1.00 0.00 C ATOM 154 CZ PHE A 10 8.335 3.079 16.477 1.00 0.00 C ATOM 0 H PHE A 10 7.862 0.880 10.100 1.00 0.00 H new ATOM 0 HA PHE A 10 9.410 0.276 12.475 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.799 2.595 11.774 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.103 2.200 11.974 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.321 2.378 13.847 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.068 2.442 14.068 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.455 3.005 16.218 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.198 3.069 16.439 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.393 3.358 17.519 1.00 0.00 H new ATOM 164 N ALA A 11 6.339 -0.747 12.104 1.00 0.00 N ATOM 165 CA ALA A 11 5.297 -1.590 12.677 1.00 0.00 C ATOM 166 C ALA A 11 5.688 -3.063 12.620 1.00 0.00 C ATOM 167 O ALA A 11 5.476 -3.808 13.575 1.00 0.00 O ATOM 168 CB ALA A 11 3.978 -1.364 11.953 1.00 0.00 C ATOM 0 H ALA A 11 6.176 -0.476 11.134 1.00 0.00 H new ATOM 0 HA ALA A 11 5.176 -1.314 13.725 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.209 -2.000 12.391 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.684 -0.319 12.051 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.095 -1.611 10.898 1.00 0.00 H new ATOM 174 N ASN A 12 6.260 -3.475 11.493 1.00 0.00 N ATOM 175 CA ASN A 12 6.680 -4.860 11.311 1.00 0.00 C ATOM 176 C ASN A 12 7.782 -5.228 12.299 1.00 0.00 C ATOM 177 O ASN A 12 7.816 -6.343 12.819 1.00 0.00 O ATOM 178 CB ASN A 12 7.168 -5.083 9.879 1.00 0.00 C ATOM 179 CG ASN A 12 6.738 -6.427 9.323 1.00 0.00 C ATOM 180 OD1 ASN A 12 7.571 -7.274 9.003 1.00 0.00 O ATOM 181 ND2 ASN A 12 5.430 -6.627 9.206 1.00 0.00 N ATOM 0 H ASN A 12 6.443 -2.870 10.693 1.00 0.00 H new ATOM 0 HA ASN A 12 5.819 -5.502 11.498 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.783 -4.289 9.239 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.256 -5.014 9.854 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.080 -7.512 8.838 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.775 -5.896 9.484 1.00 0.00 H new ATOM 188 N MET A 13 8.681 -4.283 12.554 1.00 0.00 N ATOM 189 CA MET A 13 9.784 -4.508 13.481 1.00 0.00 C ATOM 190 C MET A 13 9.281 -4.563 14.921 1.00 0.00 C ATOM 191 O MET A 13 9.802 -5.319 15.742 1.00 0.00 O ATOM 192 CB MET A 13 10.833 -3.404 13.337 1.00 0.00 C ATOM 193 CG MET A 13 12.091 -3.853 12.610 1.00 0.00 C ATOM 194 SD MET A 13 11.737 -4.612 11.014 1.00 0.00 S ATOM 195 CE MET A 13 12.782 -6.065 11.091 1.00 0.00 C ATOM 0 H MET A 13 8.667 -3.355 12.132 1.00 0.00 H new ATOM 0 HA MET A 13 10.241 -5.467 13.237 1.00 0.00 H new ATOM 0 HB2 MET A 13 10.393 -2.564 12.800 1.00 0.00 H new ATOM 0 HB3 MET A 13 11.106 -3.041 14.328 1.00 0.00 H new ATOM 0 HG2 MET A 13 12.747 -2.995 12.462 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.632 -4.564 13.234 1.00 0.00 H new ATOM 0 HE1 MET A 13 12.673 -6.640 10.172 1.00 0.00 H new ATOM 0 HE2 MET A 13 13.822 -5.760 11.207 1.00 0.00 H new ATOM 0 HE3 MET A 13 12.487 -6.680 11.941 1.00 0.00 H new ATOM 205 N LEU A 14 8.267 -3.759 15.219 1.00 0.00 N ATOM 206 CA LEU A 14 7.694 -3.715 16.560 1.00 0.00 C ATOM 207 C LEU A 14 7.127 -5.076 16.954 1.00 0.00 C ATOM 208 O LEU A 14 6.903 -5.348 18.133 1.00 0.00 O ATOM 209 CB LEU A 14 6.597 -2.652 16.633 1.00 0.00 C ATOM 210 CG LEU A 14 6.541 -1.832 17.923 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.168 -0.463 17.712 1.00 0.00 C ATOM 212 CD2 LEU A 14 5.105 -1.695 18.406 1.00 0.00 C ATOM 0 H LEU A 14 7.824 -3.129 14.550 1.00 0.00 H new ATOM 0 HA LEU A 14 8.488 -3.456 17.260 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.727 -1.966 15.796 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.634 -3.143 16.496 1.00 0.00 H new ATOM 0 HG LEU A 14 7.112 -2.356 18.690 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.119 0.106 18.640 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.210 -0.582 17.414 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.625 0.069 16.931 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.084 -1.109 19.325 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.510 -1.194 17.642 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.690 -2.684 18.598 1.00 0.00 H new ATOM 224 N GLY A 15 6.900 -5.928 15.959 1.00 0.00 N ATOM 225 CA GLY A 15 6.364 -7.250 16.222 1.00 0.00 C ATOM 226 C GLY A 15 7.376 -8.349 15.962 1.00 0.00 C ATOM 227 O GLY A 15 7.427 -9.340 16.689 1.00 0.00 O ATOM 0 H GLY A 15 7.078 -5.726 14.975 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.032 -7.304 17.259 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.486 -7.414 15.597 1.00 0.00 H new ATOM 231 N VAL A 16 8.182 -8.173 14.920 1.00 0.00 N ATOM 232 CA VAL A 16 9.197 -9.158 14.565 1.00 0.00 C ATOM 233 C VAL A 16 10.082 -9.492 15.761 1.00 0.00 C ATOM 234 O VAL A 16 10.681 -10.565 15.822 1.00 0.00 O ATOM 235 CB VAL A 16 10.084 -8.658 13.409 1.00 0.00 C ATOM 236 CG1 VAL A 16 11.348 -9.497 13.304 1.00 0.00 C ATOM 237 CG2 VAL A 16 9.311 -8.678 12.098 1.00 0.00 C ATOM 0 H VAL A 16 8.152 -7.358 14.307 1.00 0.00 H new ATOM 0 HA VAL A 16 8.668 -10.056 14.246 1.00 0.00 H new ATOM 0 HB VAL A 16 10.376 -7.629 13.617 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.962 -9.129 12.482 1.00 0.00 H new ATOM 0 HG12 VAL A 16 11.909 -9.427 14.236 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.080 -10.537 13.119 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.952 -8.322 11.292 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.988 -9.696 11.882 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.438 -8.030 12.180 1.00 0.00 H new ATOM 247 N SER A 17 10.157 -8.565 16.711 1.00 0.00 N ATOM 248 CA SER A 17 10.971 -8.759 17.905 1.00 0.00 C ATOM 249 C SER A 17 10.440 -9.920 18.742 1.00 0.00 C ATOM 250 O SER A 17 11.132 -10.917 18.952 1.00 0.00 O ATOM 251 CB SER A 17 10.996 -7.481 18.744 1.00 0.00 C ATOM 252 OG SER A 17 11.683 -6.441 18.069 1.00 0.00 O ATOM 0 H SER A 17 9.664 -7.673 16.677 1.00 0.00 H new ATOM 0 HA SER A 17 11.986 -8.997 17.588 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.976 -7.165 18.962 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.480 -7.680 19.700 1.00 0.00 H new ATOM 0 HG SER A 17 11.118 -6.088 17.350 1.00 0.00 H new ATOM 258 N LEU A 18 9.207 -9.782 19.216 1.00 0.00 N ATOM 259 CA LEU A 18 8.581 -10.819 20.030 1.00 0.00 C ATOM 260 C LEU A 18 8.423 -12.112 19.238 1.00 0.00 C ATOM 261 O LEU A 18 8.315 -13.196 19.814 1.00 0.00 O ATOM 262 CB LEU A 18 7.216 -10.345 20.532 1.00 0.00 C ATOM 263 CG LEU A 18 7.148 -8.901 21.030 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.762 -8.588 21.573 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.208 -8.652 22.093 1.00 0.00 C ATOM 0 H LEU A 18 8.621 -8.963 19.051 1.00 0.00 H new ATOM 0 HA LEU A 18 9.228 -11.016 20.885 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.493 -10.464 19.725 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.901 -11.003 21.342 1.00 0.00 H new ATOM 0 HG LEU A 18 7.344 -8.237 20.188 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.733 -7.556 21.923 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.023 -8.725 20.784 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.536 -9.259 22.402 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.144 -7.619 22.435 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.044 -9.324 22.935 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.196 -8.834 21.671 1.00 0.00 H new ATOM 277 N PHE A 19 8.413 -11.992 17.915 1.00 0.00 N ATOM 278 CA PHE A 19 8.270 -13.153 17.043 1.00 0.00 C ATOM 279 C PHE A 19 9.594 -13.900 16.911 1.00 0.00 C ATOM 280 O PHE A 19 9.723 -15.041 17.356 1.00 0.00 O ATOM 281 CB PHE A 19 7.775 -12.721 15.661 1.00 0.00 C ATOM 282 CG PHE A 19 7.515 -13.871 14.731 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.092 -15.096 15.224 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.691 -13.728 13.365 1.00 0.00 C ATOM 285 CE1 PHE A 19 6.853 -16.156 14.371 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.452 -14.785 12.506 1.00 0.00 C ATOM 287 CZ PHE A 19 7.031 -16.000 13.010 1.00 0.00 C ATOM 0 H PHE A 19 8.502 -11.103 17.423 1.00 0.00 H new ATOM 0 HA PHE A 19 7.537 -13.825 17.490 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.858 -12.143 15.777 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.514 -12.059 15.210 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.948 -15.223 16.287 1.00 0.00 H new ATOM 0 HD2 PHE A 19 8.019 -12.780 12.966 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.527 -17.106 14.768 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.594 -14.661 11.443 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.841 -16.827 12.341 1.00 0.00 H new ATOM 297 N LEU A 20 10.575 -13.249 16.296 1.00 0.00 N ATOM 298 CA LEU A 20 11.890 -13.851 16.103 1.00 0.00 C ATOM 299 C LEU A 20 12.428 -14.415 17.415 1.00 0.00 C ATOM 300 O LEU A 20 13.083 -15.458 17.432 1.00 0.00 O ATOM 301 CB LEU A 20 12.868 -12.818 15.541 1.00 0.00 C ATOM 302 CG LEU A 20 13.435 -11.814 16.545 1.00 0.00 C ATOM 303 CD1 LEU A 20 14.706 -12.355 17.181 1.00 0.00 C ATOM 304 CD2 LEU A 20 13.702 -10.477 15.869 1.00 0.00 C ATOM 0 H LEU A 20 10.485 -12.304 15.922 1.00 0.00 H new ATOM 0 HA LEU A 20 11.787 -14.670 15.391 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.700 -13.349 15.079 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.364 -12.264 14.749 1.00 0.00 H new ATOM 0 HG LEU A 20 12.697 -11.660 17.332 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.095 -11.627 17.893 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.485 -13.287 17.700 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.451 -12.539 16.406 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.105 -9.775 16.598 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.421 -10.615 15.062 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.771 -10.083 15.462 1.00 0.00 H new ATOM 316 N LEU A 21 12.144 -13.722 18.511 1.00 0.00 N ATOM 317 CA LEU A 21 12.597 -14.155 19.829 1.00 0.00 C ATOM 318 C LEU A 21 12.025 -15.525 20.178 1.00 0.00 C ATOM 319 O LEU A 21 12.757 -16.431 20.578 1.00 0.00 O ATOM 320 CB LEU A 21 12.188 -13.133 20.892 1.00 0.00 C ATOM 321 CG LEU A 21 13.273 -12.148 21.328 1.00 0.00 C ATOM 322 CD1 LEU A 21 13.744 -11.316 20.145 1.00 0.00 C ATOM 323 CD2 LEU A 21 12.759 -11.249 22.444 1.00 0.00 C ATOM 0 H LEU A 21 11.602 -12.858 18.514 1.00 0.00 H new ATOM 0 HA LEU A 21 13.684 -14.231 19.806 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.340 -12.564 20.513 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.841 -13.674 21.773 1.00 0.00 H new ATOM 0 HG LEU A 21 14.122 -12.716 21.708 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.516 -10.620 20.474 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.151 -11.974 19.377 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.903 -10.757 19.735 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.544 -10.554 22.742 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.894 -10.689 22.090 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.471 -11.860 23.300 1.00 0.00 H new ATOM 335 N VAL A 22 10.713 -15.671 20.022 1.00 0.00 N ATOM 336 CA VAL A 22 10.044 -16.932 20.317 1.00 0.00 C ATOM 337 C VAL A 22 10.479 -18.025 19.348 1.00 0.00 C ATOM 338 O VAL A 22 10.773 -19.149 19.755 1.00 0.00 O ATOM 339 CB VAL A 22 8.512 -16.783 20.251 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.833 -18.112 20.543 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.039 -15.709 21.219 1.00 0.00 C ATOM 0 H VAL A 22 10.093 -14.931 19.693 1.00 0.00 H new ATOM 0 HA VAL A 22 10.331 -17.213 21.330 1.00 0.00 H new ATOM 0 HB VAL A 22 8.237 -16.476 19.242 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.751 -17.987 20.492 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.148 -18.851 19.806 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.112 -18.452 21.540 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.955 -15.617 21.159 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.324 -15.983 22.235 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.499 -14.756 20.958 1.00 0.00 H new ATOM 351 N VAL A 23 10.519 -17.688 18.063 1.00 0.00 N ATOM 352 CA VAL A 23 10.920 -18.641 17.034 1.00 0.00 C ATOM 353 C VAL A 23 12.300 -19.219 17.329 1.00 0.00 C ATOM 354 O VAL A 23 12.485 -20.436 17.345 1.00 0.00 O ATOM 355 CB VAL A 23 10.937 -17.988 15.640 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.169 -19.035 14.562 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.640 -17.233 15.390 1.00 0.00 C ATOM 0 H VAL A 23 10.279 -16.762 17.709 1.00 0.00 H new ATOM 0 HA VAL A 23 10.183 -19.444 17.042 1.00 0.00 H new ATOM 0 HB VAL A 23 11.760 -17.274 15.603 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.178 -18.554 13.584 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.126 -19.527 14.733 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.369 -19.775 14.595 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.669 -16.778 14.400 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.800 -17.925 15.447 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.521 -16.455 16.144 1.00 0.00 H new ATOM 367 N LEU A 24 13.266 -18.338 17.563 1.00 0.00 N ATOM 368 CA LEU A 24 14.631 -18.760 17.858 1.00 0.00 C ATOM 369 C LEU A 24 14.707 -19.442 19.221 1.00 0.00 C ATOM 370 O LEU A 24 15.602 -20.250 19.472 1.00 0.00 O ATOM 371 CB LEU A 24 15.576 -17.558 17.824 1.00 0.00 C ATOM 372 CG LEU A 24 16.772 -17.671 16.878 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.693 -16.613 15.788 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.077 -17.546 17.650 1.00 0.00 C ATOM 0 H LEU A 24 13.130 -17.327 17.554 1.00 0.00 H new ATOM 0 HA LEU A 24 14.937 -19.476 17.095 1.00 0.00 H new ATOM 0 HB2 LEU A 24 15.000 -16.676 17.545 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.951 -17.388 18.833 1.00 0.00 H new ATOM 0 HG LEU A 24 16.745 -18.653 16.406 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.553 -16.709 15.125 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.776 -16.749 15.215 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.694 -15.622 16.242 1.00 0.00 H new ATOM 0 HD21 LEU A 24 18.917 -17.629 16.960 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.112 -16.578 18.150 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.138 -18.341 18.393 1.00 0.00 H new ATOM 386 N TYR A 25 13.762 -19.114 20.094 1.00 0.00 N ATOM 387 CA TYR A 25 13.722 -19.695 21.431 1.00 0.00 C ATOM 388 C TYR A 25 13.298 -21.159 21.376 1.00 0.00 C ATOM 389 O TYR A 25 13.935 -22.026 21.976 1.00 0.00 O ATOM 390 CB TYR A 25 12.762 -18.907 22.324 1.00 0.00 C ATOM 391 CG TYR A 25 12.719 -19.403 23.752 1.00 0.00 C ATOM 392 CD1 TYR A 25 13.863 -19.886 24.375 1.00 0.00 C ATOM 393 CD2 TYR A 25 11.534 -19.388 24.477 1.00 0.00 C ATOM 394 CE1 TYR A 25 13.828 -20.341 25.679 1.00 0.00 C ATOM 395 CE2 TYR A 25 11.490 -19.839 25.782 1.00 0.00 C ATOM 396 CZ TYR A 25 12.639 -20.315 26.379 1.00 0.00 C ATOM 397 OH TYR A 25 12.599 -20.766 27.678 1.00 0.00 O ATOM 0 H TYR A 25 13.013 -18.449 19.900 1.00 0.00 H new ATOM 0 HA TYR A 25 14.726 -19.642 21.853 1.00 0.00 H new ATOM 0 HB2 TYR A 25 13.056 -17.857 22.321 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.759 -18.959 21.900 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.796 -19.906 23.831 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.632 -19.018 24.013 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.726 -20.715 26.148 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.561 -19.819 26.332 1.00 0.00 H new ATOM 0 HH TYR A 25 11.687 -20.678 28.027 1.00 0.00 H new ATOM 407 N HIS A 26 12.217 -21.428 20.651 1.00 0.00 N ATOM 408 CA HIS A 26 11.706 -22.788 20.515 1.00 0.00 C ATOM 409 C HIS A 26 12.690 -23.663 19.745 1.00 0.00 C ATOM 410 O HIS A 26 12.909 -24.824 20.093 1.00 0.00 O ATOM 411 CB HIS A 26 10.351 -22.778 19.807 1.00 0.00 C ATOM 412 CG HIS A 26 9.201 -23.097 20.712 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.620 -22.167 21.547 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.522 -24.252 20.907 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.635 -22.735 22.219 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.554 -24.001 21.848 1.00 0.00 N ATOM 0 H HIS A 26 11.678 -20.723 20.149 1.00 0.00 H new ATOM 0 HA HIS A 26 11.581 -23.205 21.514 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.190 -21.797 19.361 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.371 -23.500 18.990 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.707 -25.195 20.414 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.004 -22.248 22.947 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.882 -24.681 22.203 1.00 0.00 H new ATOM 424 N TYR A 27 13.279 -23.100 18.696 1.00 0.00 N ATOM 425 CA TYR A 27 14.237 -23.830 17.874 1.00 0.00 C ATOM 426 C TYR A 27 15.472 -24.211 18.684 1.00 0.00 C ATOM 427 O TYR A 27 15.836 -25.384 18.770 1.00 0.00 O ATOM 428 CB TYR A 27 14.646 -22.990 16.663 1.00 0.00 C ATOM 429 CG TYR A 27 15.869 -23.517 15.947 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.751 -24.445 14.919 1.00 0.00 C ATOM 431 CD2 TYR A 27 17.143 -23.087 16.297 1.00 0.00 C ATOM 432 CE1 TYR A 27 16.866 -24.929 14.262 1.00 0.00 C ATOM 433 CE2 TYR A 27 18.263 -23.565 15.645 1.00 0.00 C ATOM 434 CZ TYR A 27 18.119 -24.486 14.628 1.00 0.00 C ATOM 435 OH TYR A 27 19.233 -24.965 13.977 1.00 0.00 O ATOM 0 H TYR A 27 13.110 -22.140 18.395 1.00 0.00 H new ATOM 0 HA TYR A 27 13.757 -24.745 17.527 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.813 -22.950 15.961 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.838 -21.968 16.988 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.771 -24.794 14.629 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.260 -22.366 17.093 1.00 0.00 H new ATOM 0 HE1 TYR A 27 16.756 -25.651 13.466 1.00 0.00 H new ATOM 0 HE2 TYR A 27 19.246 -23.220 15.930 1.00 0.00 H new ATOM 0 HH TYR A 27 20.036 -24.551 14.356 1.00 0.00 H new ATOM 445 N VAL A 28 16.113 -23.209 19.279 1.00 0.00 N ATOM 446 CA VAL A 28 17.307 -23.437 20.085 1.00 0.00 C ATOM 447 C VAL A 28 16.998 -24.322 21.286 1.00 0.00 C ATOM 448 O VAL A 28 17.801 -25.174 21.666 1.00 0.00 O ATOM 449 CB VAL A 28 17.910 -22.109 20.580 1.00 0.00 C ATOM 450 CG1 VAL A 28 19.093 -22.371 21.501 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.323 -21.240 19.403 1.00 0.00 C ATOM 0 H VAL A 28 15.825 -22.232 19.218 1.00 0.00 H new ATOM 0 HA VAL A 28 18.031 -23.940 19.444 1.00 0.00 H new ATOM 0 HB VAL A 28 17.149 -21.573 21.148 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.507 -21.422 21.841 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.762 -22.952 22.362 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.859 -22.927 20.960 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.747 -20.306 19.771 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.068 -21.766 18.806 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.451 -21.024 18.786 1.00 0.00 H new ATOM 461 N ALA A 29 15.828 -24.115 21.882 1.00 0.00 N ATOM 462 CA ALA A 29 15.411 -24.896 23.040 1.00 0.00 C ATOM 463 C ALA A 29 15.223 -26.365 22.673 1.00 0.00 C ATOM 464 O ALA A 29 15.475 -27.255 23.484 1.00 0.00 O ATOM 465 CB ALA A 29 14.127 -24.328 23.625 1.00 0.00 C ATOM 0 H ALA A 29 15.152 -23.413 21.582 1.00 0.00 H new ATOM 0 HA ALA A 29 16.198 -24.834 23.791 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.827 -24.921 24.489 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.293 -23.296 23.933 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.339 -24.360 22.872 1.00 0.00 H new ATOM 471 N VAL A 30 14.778 -26.611 21.444 1.00 0.00 N ATOM 472 CA VAL A 30 14.557 -27.971 20.970 1.00 0.00 C ATOM 473 C VAL A 30 15.831 -28.559 20.372 1.00 0.00 C ATOM 474 O VAL A 30 15.997 -29.776 20.315 1.00 0.00 O ATOM 475 CB VAL A 30 13.437 -28.022 19.914 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.307 -29.425 19.340 1.00 0.00 C ATOM 477 CG2 VAL A 30 12.118 -27.559 20.514 1.00 0.00 C ATOM 0 H VAL A 30 14.564 -25.886 20.760 1.00 0.00 H new ATOM 0 HA VAL A 30 14.258 -28.563 21.835 1.00 0.00 H new ATOM 0 HB VAL A 30 13.698 -27.345 19.100 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.511 -29.441 18.596 1.00 0.00 H new ATOM 0 HG12 VAL A 30 14.248 -29.715 18.872 1.00 0.00 H new ATOM 0 HG13 VAL A 30 13.069 -30.125 20.141 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.338 -27.601 19.754 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.849 -28.209 21.347 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.221 -26.535 20.872 1.00 0.00 H new ATOM 487 N ASN A 31 16.727 -27.684 19.928 1.00 0.00 N ATOM 488 CA ASN A 31 17.987 -28.116 19.334 1.00 0.00 C ATOM 489 C ASN A 31 19.068 -28.268 20.400 1.00 0.00 C ATOM 490 O ASN A 31 20.061 -28.965 20.198 1.00 0.00 O ATOM 491 CB ASN A 31 18.443 -27.116 18.269 1.00 0.00 C ATOM 492 CG ASN A 31 18.248 -27.643 16.861 1.00 0.00 C ATOM 493 OD1 ASN A 31 19.071 -28.404 16.352 1.00 0.00 O ATOM 494 ND2 ASN A 31 17.156 -27.238 16.223 1.00 0.00 N ATOM 0 H ASN A 31 16.604 -26.672 19.968 1.00 0.00 H new ATOM 0 HA ASN A 31 17.824 -29.087 18.866 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.887 -26.186 18.386 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.496 -26.880 18.423 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.972 -27.558 15.272 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.501 -26.607 16.684 1.00 0.00 H new ATOM 501 N ASN A 32 18.866 -27.609 21.537 1.00 0.00 N ATOM 502 CA ASN A 32 19.823 -27.671 22.636 1.00 0.00 C ATOM 503 C ASN A 32 19.281 -28.519 23.783 1.00 0.00 C ATOM 504 O ASN A 32 18.206 -28.261 24.325 1.00 0.00 O ATOM 505 CB ASN A 32 20.146 -26.262 23.138 1.00 0.00 C ATOM 506 CG ASN A 32 20.985 -25.475 22.150 1.00 0.00 C ATOM 507 OD1 ASN A 32 22.090 -25.035 22.469 1.00 0.00 O ATOM 508 ND2 ASN A 32 20.462 -25.293 20.943 1.00 0.00 N ATOM 0 H ASN A 32 18.049 -27.027 21.721 1.00 0.00 H new ATOM 0 HA ASN A 32 20.736 -28.136 22.264 1.00 0.00 H new ATOM 0 HB2 ASN A 32 19.217 -25.726 23.330 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.676 -26.330 24.088 1.00 0.00 H new ATOM 0 HD21 ASN A 32 20.980 -24.770 20.236 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.543 -25.676 20.723 1.00 0.00 H new