USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 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= -0.223 X(o=-0.22,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+ 180:sc= 0 (180deg=0) 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= -2.9 K(o=-2.9,f=-2.1!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.37! C(o=-2.4!,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 5 -9.331 14.423 -7.779 1.00 0.00 N ATOM 53 CA VAL A 5 -8.908 13.376 -8.702 1.00 0.00 C ATOM 54 C VAL A 5 -7.728 12.592 -8.139 1.00 0.00 C ATOM 55 O VAL A 5 -7.592 11.393 -8.384 1.00 0.00 O ATOM 56 CB VAL A 5 -8.516 13.961 -10.072 1.00 0.00 C ATOM 57 CG1 VAL A 5 -7.380 14.961 -9.920 1.00 0.00 C ATOM 58 CG2 VAL A 5 -8.132 12.848 -11.035 1.00 0.00 C ATOM 0 HA VAL A 5 -9.757 12.705 -8.832 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.378 14.486 -10.484 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -7.117 15.364 -10.898 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.696 15.774 -9.266 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -6.512 14.463 -9.487 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.858 13.279 -11.998 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.285 12.294 -10.631 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.978 12.173 -11.167 1.00 0.00 H new ATOM 68 N PHE A 6 -6.876 13.277 -7.383 1.00 0.00 N ATOM 69 CA PHE A 6 -5.706 12.644 -6.785 1.00 0.00 C ATOM 70 C PHE A 6 -6.115 11.473 -5.896 1.00 0.00 C ATOM 71 O PHE A 6 -5.321 10.568 -5.637 1.00 0.00 O ATOM 72 CB PHE A 6 -4.909 13.665 -5.969 1.00 0.00 C ATOM 73 CG PHE A 6 -3.823 13.048 -5.135 1.00 0.00 C ATOM 74 CD1 PHE A 6 -3.190 11.887 -5.546 1.00 0.00 C ATOM 75 CD2 PHE A 6 -3.436 13.631 -3.938 1.00 0.00 C ATOM 76 CE1 PHE A 6 -2.190 11.318 -4.781 1.00 0.00 C ATOM 77 CE2 PHE A 6 -2.437 13.066 -3.169 1.00 0.00 C ATOM 78 CZ PHE A 6 -1.813 11.907 -3.590 1.00 0.00 C ATOM 0 H PHE A 6 -6.974 14.270 -7.170 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.078 12.263 -7.591 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.466 14.394 -6.647 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.592 14.210 -5.317 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.481 11.421 -6.476 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.921 14.536 -3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.703 10.413 -5.114 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.144 13.530 -2.239 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.033 11.463 -2.989 1.00 0.00 H new ATOM 88 N THR A 7 -7.360 11.498 -5.431 1.00 0.00 N ATOM 89 CA THR A 7 -7.875 10.441 -4.570 1.00 0.00 C ATOM 90 C THR A 7 -7.692 9.071 -5.212 1.00 0.00 C ATOM 91 O THR A 7 -7.338 8.102 -4.540 1.00 0.00 O ATOM 92 CB THR A 7 -9.368 10.652 -4.253 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.519 11.674 -3.261 1.00 0.00 O ATOM 94 CG2 THR A 7 -10.004 9.362 -3.760 1.00 0.00 C ATOM 0 H THR A 7 -8.030 12.239 -5.636 1.00 0.00 H new ATOM 0 HA THR A 7 -7.305 10.483 -3.642 1.00 0.00 H new ATOM 0 HB THR A 7 -9.871 10.959 -5.170 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.471 11.803 -3.067 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.058 9.536 -3.543 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.914 8.595 -4.529 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.497 9.029 -2.854 1.00 0.00 H new ATOM 102 N ASP A 8 -7.935 8.997 -6.516 1.00 0.00 N ATOM 103 CA ASP A 8 -7.796 7.744 -7.249 1.00 0.00 C ATOM 104 C ASP A 8 -6.334 7.312 -7.313 1.00 0.00 C ATOM 105 O ASP A 8 -6.014 6.142 -7.110 1.00 0.00 O ATOM 106 CB ASP A 8 -8.359 7.891 -8.664 1.00 0.00 C ATOM 107 CG ASP A 8 -9.638 8.705 -8.696 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.548 9.950 -8.729 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.729 8.097 -8.687 1.00 0.00 O ATOM 0 H ASP A 8 -8.229 9.789 -7.087 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.361 6.977 -6.719 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.613 8.366 -9.301 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.551 6.902 -9.080 1.00 0.00 H new ATOM 114 N ASN A 9 -5.452 8.265 -7.597 1.00 0.00 N ATOM 115 CA ASN A 9 -4.024 7.982 -7.690 1.00 0.00 C ATOM 116 C ASN A 9 -3.449 7.635 -6.320 1.00 0.00 C ATOM 117 O ASN A 9 -2.581 6.770 -6.201 1.00 0.00 O ATOM 118 CB ASN A 9 -3.282 9.184 -8.278 1.00 0.00 C ATOM 119 CG ASN A 9 -3.147 9.098 -9.786 1.00 0.00 C ATOM 120 OD1 ASN A 9 -2.074 9.340 -10.338 1.00 0.00 O ATOM 121 ND2 ASN A 9 -4.238 8.754 -10.459 1.00 0.00 N ATOM 0 H ASN A 9 -5.701 9.240 -7.767 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.890 7.124 -8.349 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.812 10.099 -8.015 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.290 9.250 -7.830 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.208 8.681 -11.476 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -5.106 8.562 -9.959 1.00 0.00 H new ATOM 128 N TYR A 10 -3.939 8.315 -5.289 1.00 0.00 N ATOM 129 CA TYR A 10 -3.472 8.081 -3.928 1.00 0.00 C ATOM 130 C TYR A 10 -3.978 6.741 -3.402 1.00 0.00 C ATOM 131 O TYR A 10 -3.224 5.967 -2.810 1.00 0.00 O ATOM 132 CB TYR A 10 -3.935 9.211 -3.006 1.00 0.00 C ATOM 133 CG TYR A 10 -4.255 8.753 -1.601 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.286 8.148 -0.809 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.525 8.925 -1.066 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.574 7.728 0.475 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.821 8.509 0.218 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.843 7.911 0.984 1.00 0.00 C ATOM 139 OH TYR A 10 -5.134 7.495 2.263 1.00 0.00 O ATOM 0 H TYR A 10 -4.659 9.033 -5.370 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.382 8.057 -3.944 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.158 9.974 -2.962 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.819 9.681 -3.436 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.291 8.004 -1.204 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.294 9.392 -1.664 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.810 7.259 1.077 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.813 8.652 0.619 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.070 7.699 2.468 1.00 0.00 H new ATOM 149 N THR A 11 -5.261 6.472 -3.622 1.00 0.00 N ATOM 150 CA THR A 11 -5.870 5.227 -3.171 1.00 0.00 C ATOM 151 C THR A 11 -5.192 4.021 -3.810 1.00 0.00 C ATOM 152 O THR A 11 -4.948 3.012 -3.148 1.00 0.00 O ATOM 153 CB THR A 11 -7.375 5.188 -3.496 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.080 4.479 -2.471 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.621 4.522 -4.841 1.00 0.00 C ATOM 0 H THR A 11 -5.899 7.100 -4.110 1.00 0.00 H new ATOM 0 HA THR A 11 -5.738 5.184 -2.090 1.00 0.00 H new ATOM 0 HB THR A 11 -7.740 6.214 -3.544 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.036 4.460 -2.685 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.691 4.506 -5.049 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.108 5.081 -5.623 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.241 3.501 -4.816 1.00 0.00 H new ATOM 163 N ARG A 12 -4.890 4.132 -5.099 1.00 0.00 N ATOM 164 CA ARG A 12 -4.241 3.048 -5.828 1.00 0.00 C ATOM 165 C ARG A 12 -2.777 2.917 -5.416 1.00 0.00 C ATOM 166 O ARG A 12 -2.205 1.828 -5.457 1.00 0.00 O ATOM 167 CB ARG A 12 -4.337 3.289 -7.335 1.00 0.00 C ATOM 168 CG ARG A 12 -3.789 4.637 -7.774 1.00 0.00 C ATOM 169 CD ARG A 12 -2.294 4.570 -8.040 1.00 0.00 C ATOM 170 NE ARG A 12 -1.993 3.913 -9.309 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.214 4.469 -10.495 1.00 0.00 C ATOM 172 NH1 ARG A 12 -2.736 5.685 -10.574 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.914 3.808 -11.606 1.00 0.00 N ATOM 0 H ARG A 12 -5.084 4.961 -5.661 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.755 2.119 -5.582 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.795 2.499 -7.856 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.381 3.214 -7.640 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.306 4.965 -8.676 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.990 5.381 -7.003 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.882 5.579 -8.047 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.805 4.032 -7.228 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.591 2.976 -9.283 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.969 6.196 -9.723 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.905 6.109 -11.486 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.513 2.872 -11.550 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.084 4.236 -12.516 1.00 0.00 H new ATOM 187 N LEU A 13 -2.177 4.035 -5.019 1.00 0.00 N ATOM 188 CA LEU A 13 -0.780 4.045 -4.600 1.00 0.00 C ATOM 189 C LEU A 13 -0.616 3.384 -3.235 1.00 0.00 C ATOM 190 O LEU A 13 0.410 2.766 -2.954 1.00 0.00 O ATOM 191 CB LEU A 13 -0.253 5.481 -4.550 1.00 0.00 C ATOM 192 CG LEU A 13 1.256 5.648 -4.731 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.729 6.946 -4.094 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.999 4.459 -4.140 1.00 0.00 C ATOM 0 H LEU A 13 -2.636 4.945 -4.979 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.203 3.477 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.758 6.059 -5.324 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.534 5.917 -3.591 1.00 0.00 H new ATOM 0 HG LEU A 13 1.472 5.691 -5.798 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.805 7.048 -4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.221 7.788 -4.564 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.500 6.933 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.072 4.595 -4.278 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.777 4.384 -3.076 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.682 3.545 -4.643 1.00 0.00 H new ATOM 206 N ARG A 14 -1.635 3.517 -2.393 1.00 0.00 N ATOM 207 CA ARG A 14 -1.605 2.931 -1.058 1.00 0.00 C ATOM 208 C ARG A 14 -1.362 1.426 -1.130 1.00 0.00 C ATOM 209 O ARG A 14 -0.859 0.821 -0.183 1.00 0.00 O ATOM 210 CB ARG A 14 -2.917 3.212 -0.324 1.00 0.00 C ATOM 211 CG ARG A 14 -3.975 2.142 -0.538 1.00 0.00 C ATOM 212 CD ARG A 14 -5.372 2.677 -0.263 1.00 0.00 C ATOM 213 NE ARG A 14 -6.388 1.634 -0.365 1.00 0.00 N ATOM 214 CZ ARG A 14 -7.660 1.810 -0.023 1.00 0.00 C ATOM 215 NH1 ARG A 14 -8.069 2.983 0.441 1.00 0.00 N ATOM 216 NH2 ARG A 14 -8.525 0.811 -0.144 1.00 0.00 N ATOM 0 H ARG A 14 -2.492 4.025 -2.611 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.784 3.388 -0.507 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.714 3.303 0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.311 4.172 -0.656 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.920 1.774 -1.563 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.774 1.294 0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.402 3.116 0.734 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.600 3.475 -0.969 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.106 0.720 -0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.407 3.753 0.536 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.046 3.115 0.703 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.214 -0.093 -0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.501 0.947 0.119 1.00 0.00 H new ATOM 286 N ALA A 18 1.460 -1.138 0.626 1.00 0.00 N ATOM 287 CA ALA A 18 0.855 -2.247 1.352 1.00 0.00 C ATOM 288 C ALA A 18 1.691 -3.515 1.214 1.00 0.00 C ATOM 289 O ALA A 18 2.039 -4.153 2.208 1.00 0.00 O ATOM 290 CB ALA A 18 -0.563 -2.492 0.857 1.00 0.00 C ATOM 0 HA ALA A 18 0.818 -1.980 2.408 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.002 -3.323 1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.163 -1.595 1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.541 -2.733 -0.206 1.00 0.00 H new ATOM 296 N VAL A 19 2.011 -3.875 -0.025 1.00 0.00 N ATOM 297 CA VAL A 19 2.807 -5.067 -0.293 1.00 0.00 C ATOM 298 C VAL A 19 4.249 -4.879 0.166 1.00 0.00 C ATOM 299 O VAL A 19 4.815 -5.739 0.842 1.00 0.00 O ATOM 300 CB VAL A 19 2.800 -5.422 -1.792 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.102 -6.101 -2.186 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.606 -6.305 -2.123 1.00 0.00 C ATOM 0 H VAL A 19 1.731 -3.358 -0.859 1.00 0.00 H new ATOM 0 HA VAL A 19 2.353 -5.883 0.268 1.00 0.00 H new ATOM 0 HB VAL A 19 2.712 -4.500 -2.367 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.079 -6.344 -3.248 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.937 -5.430 -1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.225 -7.016 -1.607 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.616 -6.547 -3.186 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.661 -7.225 -1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.684 -5.777 -1.880 1.00 0.00 H new ATOM 312 N LYS A 20 4.839 -3.748 -0.204 1.00 0.00 N ATOM 313 CA LYS A 20 6.215 -3.444 0.171 1.00 0.00 C ATOM 314 C LYS A 20 6.403 -3.547 1.681 1.00 0.00 C ATOM 315 O LYS A 20 7.480 -3.902 2.160 1.00 0.00 O ATOM 316 CB LYS A 20 6.598 -2.042 -0.308 1.00 0.00 C ATOM 317 CG LYS A 20 6.346 -0.957 0.725 1.00 0.00 C ATOM 318 CD LYS A 20 6.719 0.417 0.193 1.00 0.00 C ATOM 319 CE LYS A 20 6.505 1.497 1.242 1.00 0.00 C ATOM 320 NZ LYS A 20 6.502 2.860 0.642 1.00 0.00 N ATOM 0 H LYS A 20 4.386 -3.026 -0.764 1.00 0.00 H new ATOM 0 HA LYS A 20 6.866 -4.175 -0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.654 -2.036 -0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.035 -1.809 -1.212 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.295 -0.964 1.012 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.924 -1.169 1.625 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.763 0.416 -0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.120 0.642 -0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.559 1.324 1.754 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.291 1.433 1.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.353 3.568 1.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.414 3.036 0.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.736 2.930 -0.058 1.00 0.00 H new ATOM 334 N LYS A 21 5.349 -3.234 2.426 1.00 0.00 N ATOM 335 CA LYS A 21 5.396 -3.294 3.882 1.00 0.00 C ATOM 336 C LYS A 21 5.616 -4.725 4.362 1.00 0.00 C ATOM 337 O LYS A 21 6.531 -4.995 5.141 1.00 0.00 O ATOM 338 CB LYS A 21 4.100 -2.739 4.478 1.00 0.00 C ATOM 339 CG LYS A 21 4.145 -2.576 5.987 1.00 0.00 C ATOM 340 CD LYS A 21 3.894 -3.895 6.699 1.00 0.00 C ATOM 341 CE LYS A 21 3.229 -3.682 8.050 1.00 0.00 C ATOM 342 NZ LYS A 21 3.594 -4.749 9.022 1.00 0.00 N ATOM 0 H LYS A 21 4.451 -2.936 2.045 1.00 0.00 H new ATOM 0 HA LYS A 21 6.234 -2.684 4.218 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.886 -1.772 4.023 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.276 -3.404 4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.117 -2.182 6.282 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.397 -1.846 6.297 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.263 -4.530 6.078 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.839 -4.421 6.836 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.522 -2.711 8.450 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.147 -3.661 7.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.121 -4.568 9.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.292 -5.673 8.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.624 -4.752 9.163 1.00 0.00 H new ATOM 356 N TYR A 22 4.775 -5.638 3.890 1.00 0.00 N ATOM 357 CA TYR A 22 4.878 -7.042 4.271 1.00 0.00 C ATOM 358 C TYR A 22 6.079 -7.702 3.601 1.00 0.00 C ATOM 359 O TYR A 22 6.889 -8.358 4.257 1.00 0.00 O ATOM 360 CB TYR A 22 3.597 -7.789 3.897 1.00 0.00 C ATOM 361 CG TYR A 22 3.660 -8.460 2.544 1.00 0.00 C ATOM 362 CD1 TYR A 22 4.548 -9.502 2.304 1.00 0.00 C ATOM 363 CD2 TYR A 22 2.834 -8.051 1.504 1.00 0.00 C ATOM 364 CE1 TYR A 22 4.610 -10.117 1.068 1.00 0.00 C ATOM 365 CE2 TYR A 22 2.888 -8.662 0.266 1.00 0.00 C ATOM 366 CZ TYR A 22 3.778 -9.694 0.053 1.00 0.00 C ATOM 367 OH TYR A 22 3.836 -10.304 -1.179 1.00 0.00 O ATOM 0 H TYR A 22 4.014 -5.431 3.243 1.00 0.00 H new ATOM 0 HA TYR A 22 5.016 -7.090 5.351 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.391 -8.542 4.657 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.762 -7.089 3.907 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.201 -9.837 3.097 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.138 -7.241 1.666 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.306 -10.925 0.898 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.237 -8.333 -0.531 1.00 0.00 H new ATOM 0 HH TYR A 22 3.184 -9.888 -1.781 1.00 0.00 H new ATOM 377 N LEU A 23 6.189 -7.522 2.289 1.00 0.00 N ATOM 378 CA LEU A 23 7.291 -8.099 1.527 1.00 0.00 C ATOM 379 C LEU A 23 8.635 -7.705 2.132 1.00 0.00 C ATOM 380 O LEU A 23 9.605 -8.458 2.055 1.00 0.00 O ATOM 381 CB LEU A 23 7.222 -7.643 0.069 1.00 0.00 C ATOM 382 CG LEU A 23 8.511 -7.062 -0.514 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.386 -6.893 -2.021 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.843 -5.732 0.147 1.00 0.00 C ATOM 0 H LEU A 23 5.528 -6.981 1.731 1.00 0.00 H new ATOM 0 HA LEU A 23 7.199 -9.184 1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.921 -8.493 -0.543 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.436 -6.893 -0.019 1.00 0.00 H new ATOM 0 HG LEU A 23 9.325 -7.759 -0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.312 -6.478 -2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.195 -7.862 -2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.561 -6.217 -2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.763 -5.333 -0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.029 -5.028 -0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.975 -5.881 1.219 1.00 0.00 H new ATOM 396 N ASN A 24 8.684 -6.522 2.735 1.00 0.00 N ATOM 397 CA ASN A 24 9.908 -6.029 3.354 1.00 0.00 C ATOM 398 C ASN A 24 10.239 -6.824 4.613 1.00 0.00 C ATOM 399 O ASN A 24 11.408 -7.030 4.941 1.00 0.00 O ATOM 400 CB ASN A 24 9.769 -4.544 3.697 1.00 0.00 C ATOM 401 CG ASN A 24 10.235 -3.644 2.569 1.00 0.00 C ATOM 402 OD1 ASN A 24 9.544 -2.698 2.190 1.00 0.00 O ATOM 403 ND2 ASN A 24 11.411 -3.936 2.026 1.00 0.00 N ATOM 0 H ASN A 24 7.889 -5.887 2.808 1.00 0.00 H new ATOM 0 HA ASN A 24 10.723 -6.156 2.641 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.727 -4.323 3.927 1.00 0.00 H new ATOM 0 HB3 ASN A 24 10.347 -4.326 4.595 1.00 0.00 H new ATOM 0 HD21 ASN A 24 11.776 -3.366 1.263 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.950 -4.730 2.372 1.00 0.00 H new ATOM 410 N SER A 25 9.202 -7.270 5.315 1.00 0.00 N ATOM 411 CA SER A 25 9.382 -8.040 6.540 1.00 0.00 C ATOM 412 C SER A 25 9.778 -9.479 6.223 1.00 0.00 C ATOM 413 O SER A 25 10.529 -10.106 6.971 1.00 0.00 O ATOM 414 CB SER A 25 8.097 -8.024 7.371 1.00 0.00 C ATOM 415 OG SER A 25 8.345 -8.447 8.700 1.00 0.00 O ATOM 0 H SER A 25 8.228 -7.111 5.056 1.00 0.00 H new ATOM 0 HA SER A 25 10.184 -7.579 7.116 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.677 -7.018 7.378 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.354 -8.676 6.911 1.00 0.00 H new ATOM 0 HG SER A 25 7.509 -8.427 9.211 1.00 0.00 H new ATOM 421 N ILE A 26 9.268 -9.995 5.110 1.00 0.00 N ATOM 422 CA ILE A 26 9.569 -11.359 4.694 1.00 0.00 C ATOM 423 C ILE A 26 10.639 -11.379 3.608 1.00 0.00 C ATOM 424 O ILE A 26 11.669 -12.040 3.747 1.00 0.00 O ATOM 425 CB ILE A 26 8.311 -12.079 4.173 1.00 0.00 C ATOM 426 CG1 ILE A 26 8.693 -13.120 3.118 1.00 0.00 C ATOM 427 CG2 ILE A 26 7.324 -11.073 3.599 1.00 0.00 C ATOM 428 CD1 ILE A 26 8.652 -12.589 1.702 1.00 0.00 C ATOM 0 H ILE A 26 8.645 -9.489 4.480 1.00 0.00 H new ATOM 0 HA ILE A 26 9.939 -11.883 5.575 1.00 0.00 H new ATOM 0 HB ILE A 26 7.833 -12.593 5.007 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.697 -13.489 3.330 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.017 -13.971 3.198 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.440 -11.597 3.235 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.032 -10.366 4.375 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.791 -10.534 2.775 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.934 -13.381 1.008 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.643 -12.246 1.471 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.349 -11.757 1.605 1.00 0.00 H new ATOM 440 N LEU A 27 10.390 -10.649 2.526 1.00 0.00 N ATOM 441 CA LEU A 27 11.333 -10.580 1.415 1.00 0.00 C ATOM 442 C LEU A 27 12.632 -9.907 1.845 1.00 0.00 C ATOM 443 O LEU A 27 13.707 -10.235 1.345 1.00 0.00 O ATOM 444 CB LEU A 27 10.714 -9.818 0.242 1.00 0.00 C ATOM 445 CG LEU A 27 11.163 -10.255 -1.153 1.00 0.00 C ATOM 446 CD1 LEU A 27 10.053 -10.024 -2.167 1.00 0.00 C ATOM 447 CD2 LEU A 27 12.426 -9.513 -1.564 1.00 0.00 C ATOM 0 H LEU A 27 9.543 -10.096 2.394 1.00 0.00 H new ATOM 0 HA LEU A 27 11.560 -11.598 1.099 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.630 -9.918 0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.943 -8.759 0.361 1.00 0.00 H new ATOM 0 HG LEU A 27 11.386 -11.322 -1.125 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.390 -10.341 -3.154 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.174 -10.601 -1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.799 -8.964 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.731 -9.837 -2.559 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.231 -8.441 -1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.223 -9.729 -0.852 1.00 0.00 H new ATOM 459 N ASN A 28 12.525 -8.966 2.777 1.00 0.00 N ATOM 460 CA ASN A 28 13.692 -8.248 3.276 1.00 0.00 C ATOM 461 C ASN A 28 13.848 -8.442 4.781 1.00 0.00 C ATOM 462 O ASN A 28 14.652 -7.768 5.425 1.00 0.00 O ATOM 463 CB ASN A 28 13.577 -6.757 2.952 1.00 0.00 C ATOM 464 CG ASN A 28 14.588 -5.920 3.712 1.00 0.00 C ATOM 465 OD1 ASN A 28 15.717 -5.729 3.259 1.00 0.00 O ATOM 466 ND2 ASN A 28 14.186 -5.416 4.873 1.00 0.00 N ATOM 0 H ASN A 28 11.642 -8.683 3.202 1.00 0.00 H new ATOM 0 HA ASN A 28 14.575 -8.653 2.782 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.718 -6.609 1.881 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.571 -6.413 3.191 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.822 -4.844 5.429 1.00 0.00 H new ATOM 0 HD22 ASN A 28 13.241 -5.601 5.209 1.00 0.00 H new ATOM 473 N GLY A 29 13.073 -9.368 5.337 1.00 0.00 N ATOM 474 CA GLY A 29 13.140 -9.635 6.761 1.00 0.00 C ATOM 475 C GLY A 29 12.455 -8.563 7.585 1.00 0.00 C ATOM 476 O GLY A 29 12.344 -8.684 8.805 1.00 0.00 O ATOM 0 H GLY A 29 12.399 -9.938 4.826 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.677 -10.600 6.969 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.184 -9.710 7.065 1.00 0.00 H new