USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 190 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.443 X(o=-0.44,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -123:sc= -1.73 (180deg=-3.33!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -4.51! C(o=-4.5!,f=-6.9!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.33! C(o=-2.3!,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 5 -7.758 15.238 -6.874 1.00 0.00 N ATOM 53 CA VAL A 5 -7.842 14.069 -7.742 1.00 0.00 C ATOM 54 C VAL A 5 -6.777 13.040 -7.382 1.00 0.00 C ATOM 55 O VAL A 5 -7.007 11.834 -7.474 1.00 0.00 O ATOM 56 CB VAL A 5 -7.684 14.458 -9.224 1.00 0.00 C ATOM 57 CG1 VAL A 5 -6.351 15.153 -9.455 1.00 0.00 C ATOM 58 CG2 VAL A 5 -7.817 13.232 -10.113 1.00 0.00 C ATOM 0 HA VAL A 5 -8.830 13.633 -7.592 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.480 15.156 -9.485 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.258 15.420 -10.508 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.301 16.055 -8.846 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.538 14.482 -9.177 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.703 13.525 -11.157 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.045 12.508 -9.853 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.799 12.782 -9.968 1.00 0.00 H new ATOM 68 N PHE A 6 -5.609 13.524 -6.971 1.00 0.00 N ATOM 69 CA PHE A 6 -4.507 12.646 -6.597 1.00 0.00 C ATOM 70 C PHE A 6 -4.941 11.656 -5.520 1.00 0.00 C ATOM 71 O PHE A 6 -4.343 10.591 -5.360 1.00 0.00 O ATOM 72 CB PHE A 6 -3.317 13.469 -6.099 1.00 0.00 C ATOM 73 CG PHE A 6 -2.207 12.634 -5.528 1.00 0.00 C ATOM 74 CD1 PHE A 6 -2.006 11.334 -5.963 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.364 13.149 -4.556 1.00 0.00 C ATOM 76 CE1 PHE A 6 -0.985 10.563 -5.440 1.00 0.00 C ATOM 77 CE2 PHE A 6 -0.342 12.383 -4.030 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.152 11.088 -4.471 1.00 0.00 C ATOM 0 H PHE A 6 -5.402 14.519 -6.889 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.207 12.085 -7.482 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.926 14.063 -6.925 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.663 14.169 -5.338 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.655 10.918 -6.720 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.508 14.161 -4.206 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.839 9.551 -5.788 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.309 12.797 -3.274 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.646 10.487 -4.059 1.00 0.00 H new ATOM 88 N THR A 7 -5.986 12.015 -4.781 1.00 0.00 N ATOM 89 CA THR A 7 -6.501 11.162 -3.718 1.00 0.00 C ATOM 90 C THR A 7 -6.822 9.766 -4.240 1.00 0.00 C ATOM 91 O THR A 7 -6.571 8.767 -3.566 1.00 0.00 O ATOM 92 CB THR A 7 -7.766 11.762 -3.078 1.00 0.00 C ATOM 93 OG1 THR A 7 -7.407 12.819 -2.180 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.550 10.697 -2.326 1.00 0.00 C ATOM 0 H THR A 7 -6.493 12.892 -4.900 1.00 0.00 H new ATOM 0 HA THR A 7 -5.719 11.093 -2.962 1.00 0.00 H new ATOM 0 HB THR A 7 -8.395 12.160 -3.875 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.217 13.196 -1.778 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.439 11.145 -1.883 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.847 9.908 -3.017 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.926 10.274 -1.539 1.00 0.00 H new ATOM 102 N ASP A 8 -7.379 9.705 -5.445 1.00 0.00 N ATOM 103 CA ASP A 8 -7.733 8.430 -6.059 1.00 0.00 C ATOM 104 C ASP A 8 -6.483 7.626 -6.403 1.00 0.00 C ATOM 105 O ASP A 8 -6.415 6.425 -6.144 1.00 0.00 O ATOM 106 CB ASP A 8 -8.568 8.662 -7.320 1.00 0.00 C ATOM 107 CG ASP A 8 -9.399 9.928 -7.239 1.00 0.00 C ATOM 108 OD1 ASP A 8 -10.308 9.988 -6.384 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.141 10.858 -8.030 1.00 0.00 O ATOM 0 H ASP A 8 -7.595 10.523 -6.015 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.323 7.860 -5.341 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.907 8.719 -8.185 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.227 7.808 -7.479 1.00 0.00 H new ATOM 114 N ASN A 9 -5.497 8.297 -6.989 1.00 0.00 N ATOM 115 CA ASN A 9 -4.250 7.644 -7.370 1.00 0.00 C ATOM 116 C ASN A 9 -3.457 7.222 -6.136 1.00 0.00 C ATOM 117 O ASN A 9 -2.854 6.150 -6.110 1.00 0.00 O ATOM 118 CB ASN A 9 -3.404 8.579 -8.237 1.00 0.00 C ATOM 119 CG ASN A 9 -3.668 8.390 -9.718 1.00 0.00 C ATOM 120 OD1 ASN A 9 -2.752 8.462 -10.538 1.00 0.00 O ATOM 121 ND2 ASN A 9 -4.926 8.146 -10.069 1.00 0.00 N ATOM 0 H ASN A 9 -5.537 9.292 -7.210 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.498 6.751 -7.944 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.613 9.613 -7.962 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.348 8.402 -8.033 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -5.164 8.010 -11.051 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -5.654 8.095 -9.356 1.00 0.00 H new ATOM 128 N TYR A 10 -3.465 8.073 -5.116 1.00 0.00 N ATOM 129 CA TYR A 10 -2.746 7.790 -3.879 1.00 0.00 C ATOM 130 C TYR A 10 -3.400 6.640 -3.120 1.00 0.00 C ATOM 131 O TYR A 10 -2.725 5.713 -2.671 1.00 0.00 O ATOM 132 CB TYR A 10 -2.698 9.038 -2.995 1.00 0.00 C ATOM 133 CG TYR A 10 -2.756 8.734 -1.515 1.00 0.00 C ATOM 134 CD1 TYR A 10 -1.785 7.946 -0.910 1.00 0.00 C ATOM 135 CD2 TYR A 10 -3.782 9.233 -0.723 1.00 0.00 C ATOM 136 CE1 TYR A 10 -1.834 7.665 0.442 1.00 0.00 C ATOM 137 CE2 TYR A 10 -3.839 8.958 0.630 1.00 0.00 C ATOM 138 CZ TYR A 10 -2.863 8.174 1.207 1.00 0.00 C ATOM 139 OH TYR A 10 -2.916 7.896 2.554 1.00 0.00 O ATOM 0 H TYR A 10 -3.961 8.964 -5.121 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.728 7.498 -4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.782 9.589 -3.209 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.531 9.690 -3.256 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.978 7.546 -1.506 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.549 9.847 -1.172 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.071 7.051 0.897 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.643 9.355 1.232 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.702 8.330 2.947 1.00 0.00 H new ATOM 149 N THR A 11 -4.720 6.706 -2.981 1.00 0.00 N ATOM 150 CA THR A 11 -5.467 5.672 -2.276 1.00 0.00 C ATOM 151 C THR A 11 -5.335 4.324 -2.976 1.00 0.00 C ATOM 152 O THR A 11 -5.119 3.298 -2.332 1.00 0.00 O ATOM 153 CB THR A 11 -6.960 6.035 -2.164 1.00 0.00 C ATOM 154 OG1 THR A 11 -7.502 5.509 -0.948 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.740 5.489 -3.350 1.00 0.00 C ATOM 0 H THR A 11 -5.294 7.465 -3.348 1.00 0.00 H new ATOM 0 HA THR A 11 -5.041 5.602 -1.275 1.00 0.00 H new ATOM 0 HB THR A 11 -7.048 7.121 -2.161 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.451 5.746 -0.884 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.791 5.758 -3.249 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.344 5.914 -4.272 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.644 4.404 -3.380 1.00 0.00 H new ATOM 163 N ARG A 12 -5.465 4.335 -4.299 1.00 0.00 N ATOM 164 CA ARG A 12 -5.360 3.112 -5.087 1.00 0.00 C ATOM 165 C ARG A 12 -3.913 2.636 -5.162 1.00 0.00 C ATOM 166 O ARG A 12 -3.643 1.434 -5.187 1.00 0.00 O ATOM 167 CB ARG A 12 -5.907 3.341 -6.497 1.00 0.00 C ATOM 168 CG ARG A 12 -5.130 4.379 -7.291 1.00 0.00 C ATOM 169 CD ARG A 12 -3.990 3.744 -8.072 1.00 0.00 C ATOM 170 NE ARG A 12 -2.997 4.731 -8.489 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.100 4.511 -9.444 1.00 0.00 C ATOM 172 NH1 ARG A 12 -2.071 3.347 -10.076 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.229 5.459 -9.768 1.00 0.00 N ATOM 0 H ARG A 12 -5.643 5.176 -4.847 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.953 2.340 -4.595 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.894 2.396 -7.040 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.949 3.654 -6.427 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.803 4.891 -7.979 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.732 5.134 -6.613 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.509 2.983 -7.457 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.390 3.238 -8.951 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.992 5.638 -8.022 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.739 2.616 -9.830 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.381 3.182 -10.809 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.248 6.356 -9.284 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.540 5.290 -10.501 1.00 0.00 H new ATOM 187 N LEU A 13 -2.984 3.586 -5.197 1.00 0.00 N ATOM 188 CA LEU A 13 -1.563 3.264 -5.270 1.00 0.00 C ATOM 189 C LEU A 13 -1.092 2.587 -3.986 1.00 0.00 C ATOM 190 O LEU A 13 -0.183 1.757 -4.008 1.00 0.00 O ATOM 191 CB LEU A 13 -0.745 4.532 -5.522 1.00 0.00 C ATOM 192 CG LEU A 13 0.740 4.454 -5.167 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.327 3.125 -5.617 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.500 5.614 -5.794 1.00 0.00 C ATOM 0 H LEU A 13 -3.189 4.585 -5.176 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.414 2.573 -6.099 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.833 4.793 -6.577 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.192 5.348 -4.953 1.00 0.00 H new ATOM 0 HG LEU A 13 0.839 4.524 -4.084 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.385 3.087 -5.356 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.802 2.309 -5.121 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.216 3.025 -6.697 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.555 5.542 -5.531 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.393 5.576 -6.878 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.097 6.556 -5.423 1.00 0.00 H new ATOM 206 N ARG A 14 -1.718 2.946 -2.870 1.00 0.00 N ATOM 207 CA ARG A 14 -1.363 2.373 -1.578 1.00 0.00 C ATOM 208 C ARG A 14 -1.445 0.850 -1.617 1.00 0.00 C ATOM 209 O ARG A 14 -0.815 0.163 -0.813 1.00 0.00 O ATOM 210 CB ARG A 14 -2.286 2.916 -0.485 1.00 0.00 C ATOM 211 CG ARG A 14 -3.531 2.072 -0.265 1.00 0.00 C ATOM 212 CD ARG A 14 -4.583 2.829 0.531 1.00 0.00 C ATOM 213 NE ARG A 14 -5.525 1.927 1.189 1.00 0.00 N ATOM 214 CZ ARG A 14 -6.460 1.241 0.541 1.00 0.00 C ATOM 215 NH1 ARG A 14 -6.577 1.353 -0.775 1.00 0.00 N ATOM 216 NH2 ARG A 14 -7.280 0.441 1.209 1.00 0.00 N ATOM 0 H ARG A 14 -2.473 3.631 -2.835 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.336 2.658 -1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.730 2.979 0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.587 3.931 -0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.946 1.775 -1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.263 1.157 0.262 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.093 3.451 1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.127 3.500 -0.134 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.461 1.818 2.201 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.948 1.967 -1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.296 0.825 -1.270 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.193 0.352 2.221 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.998 -0.085 0.710 1.00 0.00 H new ATOM 286 N ALA A 18 1.332 -1.671 -0.528 1.00 0.00 N ATOM 287 CA ALA A 18 0.805 -2.464 0.576 1.00 0.00 C ATOM 288 C ALA A 18 1.629 -3.729 0.787 1.00 0.00 C ATOM 289 O ALA A 18 2.073 -4.015 1.899 1.00 0.00 O ATOM 290 CB ALA A 18 -0.653 -2.818 0.322 1.00 0.00 C ATOM 0 HA ALA A 18 0.870 -1.865 1.484 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.034 -3.410 1.154 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.239 -1.903 0.229 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.732 -3.394 -0.600 1.00 0.00 H new ATOM 296 N VAL A 19 1.830 -4.485 -0.288 1.00 0.00 N ATOM 297 CA VAL A 19 2.602 -5.720 -0.221 1.00 0.00 C ATOM 298 C VAL A 19 4.076 -5.433 0.042 1.00 0.00 C ATOM 299 O VAL A 19 4.700 -6.064 0.896 1.00 0.00 O ATOM 300 CB VAL A 19 2.473 -6.533 -1.523 1.00 0.00 C ATOM 301 CG1 VAL A 19 3.737 -7.342 -1.775 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.253 -7.440 -1.466 1.00 0.00 C ATOM 0 H VAL A 19 1.469 -4.264 -1.216 1.00 0.00 H new ATOM 0 HA VAL A 19 2.196 -6.303 0.605 1.00 0.00 H new ATOM 0 HB VAL A 19 2.343 -5.839 -2.353 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.627 -7.910 -2.699 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.589 -6.668 -1.862 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.901 -8.029 -0.945 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.177 -8.007 -2.394 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.351 -8.129 -0.627 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.356 -6.835 -1.336 1.00 0.00 H new ATOM 312 N LYS A 20 4.628 -4.477 -0.696 1.00 0.00 N ATOM 313 CA LYS A 20 6.029 -4.103 -0.542 1.00 0.00 C ATOM 314 C LYS A 20 6.343 -3.755 0.909 1.00 0.00 C ATOM 315 O LYS A 20 7.456 -3.978 1.386 1.00 0.00 O ATOM 316 CB LYS A 20 6.364 -2.915 -1.447 1.00 0.00 C ATOM 317 CG LYS A 20 7.560 -2.108 -0.973 1.00 0.00 C ATOM 318 CD LYS A 20 7.687 -0.799 -1.735 1.00 0.00 C ATOM 319 CE LYS A 20 7.312 -0.969 -3.199 1.00 0.00 C ATOM 320 NZ LYS A 20 8.010 -2.129 -3.819 1.00 0.00 N ATOM 0 H LYS A 20 4.126 -3.946 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 20 6.641 -4.957 -0.833 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.559 -3.281 -2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.495 -2.260 -1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.461 -1.902 0.093 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.470 -2.694 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.044 -0.047 -1.278 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.710 -0.431 -1.661 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.234 -1.106 -3.284 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.562 -0.060 -3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.554 -1.806 -4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.656 -2.557 -3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.309 -2.835 -4.121 1.00 0.00 H new ATOM 334 N LYS A 21 5.355 -3.207 1.608 1.00 0.00 N ATOM 335 CA LYS A 21 5.524 -2.830 3.007 1.00 0.00 C ATOM 336 C LYS A 21 5.786 -4.057 3.873 1.00 0.00 C ATOM 337 O LYS A 21 6.762 -4.103 4.623 1.00 0.00 O ATOM 338 CB LYS A 21 4.281 -2.092 3.511 1.00 0.00 C ATOM 339 CG LYS A 21 4.245 -0.625 3.121 1.00 0.00 C ATOM 340 CD LYS A 21 5.433 0.133 3.690 1.00 0.00 C ATOM 341 CE LYS A 21 5.125 1.613 3.852 1.00 0.00 C ATOM 342 NZ LYS A 21 6.360 2.444 3.823 1.00 0.00 N ATOM 0 H LYS A 21 4.428 -3.014 1.229 1.00 0.00 H new ATOM 0 HA LYS A 21 6.386 -2.167 3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.392 -2.585 3.119 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.237 -2.172 4.597 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.242 -0.536 2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.319 -0.175 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.707 -0.290 4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.293 0.009 3.032 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.453 1.933 3.056 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.601 1.774 4.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.107 3.446 3.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.990 2.156 4.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.847 2.311 2.914 1.00 0.00 H new ATOM 356 N TYR A 22 4.911 -5.050 3.764 1.00 0.00 N ATOM 357 CA TYR A 22 5.048 -6.278 4.539 1.00 0.00 C ATOM 358 C TYR A 22 6.192 -7.134 4.005 1.00 0.00 C ATOM 359 O TYR A 22 7.055 -7.581 4.762 1.00 0.00 O ATOM 360 CB TYR A 22 3.742 -7.074 4.507 1.00 0.00 C ATOM 361 CG TYR A 22 3.701 -8.127 3.423 1.00 0.00 C ATOM 362 CD1 TYR A 22 4.575 -9.207 3.443 1.00 0.00 C ATOM 363 CD2 TYR A 22 2.790 -8.042 2.378 1.00 0.00 C ATOM 364 CE1 TYR A 22 4.542 -10.172 2.454 1.00 0.00 C ATOM 365 CE2 TYR A 22 2.749 -9.002 1.385 1.00 0.00 C ATOM 366 CZ TYR A 22 3.627 -10.064 1.428 1.00 0.00 C ATOM 367 OH TYR A 22 3.590 -11.022 0.440 1.00 0.00 O ATOM 0 H TYR A 22 4.099 -5.029 3.147 1.00 0.00 H new ATOM 0 HA TYR A 22 5.274 -6.004 5.570 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.595 -7.555 5.474 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.910 -6.385 4.364 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.293 -9.294 4.245 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.101 -7.211 2.341 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.228 -11.005 2.485 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.033 -8.921 0.580 1.00 0.00 H new ATOM 0 HH TYR A 22 2.888 -10.798 -0.206 1.00 0.00 H new ATOM 377 N LEU A 23 6.193 -7.359 2.696 1.00 0.00 N ATOM 378 CA LEU A 23 7.231 -8.161 2.057 1.00 0.00 C ATOM 379 C LEU A 23 8.619 -7.633 2.407 1.00 0.00 C ATOM 380 O LEU A 23 9.582 -8.394 2.483 1.00 0.00 O ATOM 381 CB LEU A 23 7.040 -8.163 0.540 1.00 0.00 C ATOM 382 CG LEU A 23 8.274 -7.810 -0.292 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.026 -8.100 -1.764 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.652 -6.349 -0.091 1.00 0.00 C ATOM 0 H LEU A 23 5.486 -6.997 2.056 1.00 0.00 H new ATOM 0 HA LEU A 23 7.147 -9.182 2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.694 -9.152 0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.246 -7.458 0.293 1.00 0.00 H new ATOM 0 HG LEU A 23 9.105 -8.430 0.044 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.915 -7.843 -2.340 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.803 -9.159 -1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.182 -7.506 -2.115 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.532 -6.115 -0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.823 -5.713 -0.400 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.872 -6.172 0.962 1.00 0.00 H new ATOM 396 N ASN A 24 8.712 -6.325 2.620 1.00 0.00 N ATOM 397 CA ASN A 24 9.982 -5.695 2.963 1.00 0.00 C ATOM 398 C ASN A 24 10.421 -6.087 4.370 1.00 0.00 C ATOM 399 O ASN A 24 11.614 -6.212 4.646 1.00 0.00 O ATOM 400 CB ASN A 24 9.864 -4.173 2.859 1.00 0.00 C ATOM 401 CG ASN A 24 10.230 -3.657 1.480 1.00 0.00 C ATOM 402 OD1 ASN A 24 9.506 -2.852 0.894 1.00 0.00 O ATOM 403 ND2 ASN A 24 11.359 -4.120 0.956 1.00 0.00 N ATOM 0 H ASN A 24 7.924 -5.680 2.561 1.00 0.00 H new ATOM 0 HA ASN A 24 10.735 -6.044 2.256 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.843 -3.873 3.097 1.00 0.00 H new ATOM 0 HB3 ASN A 24 10.514 -3.709 3.602 1.00 0.00 H new ATOM 0 HD21 ASN A 24 11.657 -3.809 0.031 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.928 -4.786 1.478 1.00 0.00 H new ATOM 410 N SER A 25 9.449 -6.281 5.255 1.00 0.00 N ATOM 411 CA SER A 25 9.735 -6.656 6.635 1.00 0.00 C ATOM 412 C SER A 25 10.105 -8.133 6.730 1.00 0.00 C ATOM 413 O SER A 25 10.935 -8.524 7.552 1.00 0.00 O ATOM 414 CB SER A 25 8.527 -6.363 7.526 1.00 0.00 C ATOM 415 OG SER A 25 8.930 -6.083 8.856 1.00 0.00 O ATOM 0 H SER A 25 8.456 -6.185 5.041 1.00 0.00 H new ATOM 0 HA SER A 25 10.583 -6.064 6.979 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.972 -5.515 7.125 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.851 -7.218 7.520 1.00 0.00 H new ATOM 0 HG SER A 25 8.140 -5.897 9.405 1.00 0.00 H new ATOM 421 N ILE A 26 9.485 -8.948 5.884 1.00 0.00 N ATOM 422 CA ILE A 26 9.749 -10.381 5.872 1.00 0.00 C ATOM 423 C ILE A 26 10.732 -10.749 4.765 1.00 0.00 C ATOM 424 O ILE A 26 11.766 -11.368 5.018 1.00 0.00 O ATOM 425 CB ILE A 26 8.453 -11.192 5.683 1.00 0.00 C ATOM 426 CG1 ILE A 26 8.750 -12.508 4.961 1.00 0.00 C ATOM 427 CG2 ILE A 26 7.427 -10.377 4.910 1.00 0.00 C ATOM 428 CD1 ILE A 26 8.598 -12.420 3.458 1.00 0.00 C ATOM 0 H ILE A 26 8.796 -8.640 5.198 1.00 0.00 H new ATOM 0 HA ILE A 26 10.185 -10.630 6.840 1.00 0.00 H new ATOM 0 HB ILE A 26 8.040 -11.423 6.665 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.767 -12.821 5.198 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.082 -13.281 5.341 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.517 -10.963 4.784 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.198 -9.464 5.460 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.830 -10.119 3.931 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.824 -13.389 3.012 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.575 -12.137 3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.286 -11.671 3.066 1.00 0.00 H new ATOM 440 N LEU A 27 10.402 -10.364 3.537 1.00 0.00 N ATOM 441 CA LEU A 27 11.256 -10.651 2.390 1.00 0.00 C ATOM 442 C LEU A 27 12.584 -9.908 2.500 1.00 0.00 C ATOM 443 O LEU A 27 13.620 -10.399 2.054 1.00 0.00 O ATOM 444 CB LEU A 27 10.547 -10.263 1.091 1.00 0.00 C ATOM 445 CG LEU A 27 10.883 -11.111 -0.136 1.00 0.00 C ATOM 446 CD1 LEU A 27 9.696 -11.169 -1.085 1.00 0.00 C ATOM 447 CD2 LEU A 27 12.110 -10.558 -0.847 1.00 0.00 C ATOM 0 H LEU A 27 9.549 -9.852 3.310 1.00 0.00 H new ATOM 0 HA LEU A 27 11.460 -11.722 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.471 -10.313 1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.787 -9.224 0.866 1.00 0.00 H new ATOM 0 HG LEU A 27 11.107 -12.125 0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.953 -11.777 -1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.842 -11.611 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.441 -10.161 -1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.334 -11.174 -1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.915 -9.535 -1.167 1.00 0.00 H new ATOM 0 HD23 LEU A 27 12.961 -10.569 -0.166 1.00 0.00 H new ATOM 459 N ASN A 28 12.544 -8.721 3.097 1.00 0.00 N ATOM 460 CA ASN A 28 13.745 -7.911 3.268 1.00 0.00 C ATOM 461 C ASN A 28 14.008 -7.632 4.744 1.00 0.00 C ATOM 462 O ASN A 28 14.861 -6.816 5.090 1.00 0.00 O ATOM 463 CB ASN A 28 13.606 -6.591 2.505 1.00 0.00 C ATOM 464 CG ASN A 28 14.674 -5.586 2.890 1.00 0.00 C ATOM 465 OD1 ASN A 28 15.761 -5.565 2.311 1.00 0.00 O ATOM 466 ND2 ASN A 28 14.370 -4.747 3.873 1.00 0.00 N ATOM 0 H ASN A 28 11.694 -8.299 3.470 1.00 0.00 H new ATOM 0 HA ASN A 28 14.591 -8.469 2.866 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.663 -6.786 1.434 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.622 -6.164 2.699 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.049 -4.049 4.176 1.00 0.00 H new ATOM 0 HD22 ASN A 28 13.457 -4.800 4.325 1.00 0.00 H new ATOM 473 N GLY A 29 13.269 -8.318 5.611 1.00 0.00 N ATOM 474 CA GLY A 29 13.438 -8.131 7.041 1.00 0.00 C ATOM 475 C GLY A 29 14.883 -7.882 7.426 1.00 0.00 C ATOM 476 O GLY A 29 15.491 -8.686 8.133 1.00 0.00 O ATOM 0 H GLY A 29 12.557 -9.000 5.349 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.828 -7.290 7.369 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.072 -9.014 7.566 1.00 0.00 H new