USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 188 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 3 ASN : amide:sc= -0.0604 K(o=-0.06,f=-0.59) USER MOD Single : A 6 LYS NZ :NH3+ -179:sc= -0.111 (180deg=-0.111) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0783 X(o=-0.078,f=-0.047) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -1.72 K(o=-1.7,f=-0.22) USER MOD Single : A 21 ASN : amide:sc= -0.153 X(o=-0.15,f=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.09 X(o=-0.09,f=-0.084) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 2.089 3.823 -4.999 1.00 0.00 N ATOM 30 CA ASN A 3 0.896 4.563 -5.401 1.00 0.00 C ATOM 31 C ASN A 3 -0.239 4.447 -4.374 1.00 0.00 C ATOM 32 O ASN A 3 -1.267 5.080 -4.523 1.00 0.00 O ATOM 33 CB ASN A 3 0.358 4.035 -6.743 1.00 0.00 C ATOM 34 CG ASN A 3 1.475 4.004 -7.787 1.00 0.00 C ATOM 35 OD1 ASN A 3 2.336 3.138 -7.730 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.438 4.980 -8.699 1.00 0.00 N ATOM 0 HA ASN A 3 1.202 5.606 -5.483 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.052 3.034 -6.610 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.457 4.670 -7.091 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.163 5.038 -9.414 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.684 5.667 -8.680 1.00 0.00 H new ATOM 43 N ALA A 4 -0.068 3.588 -3.358 1.00 0.00 N ATOM 44 CA ALA A 4 -1.081 3.509 -2.312 1.00 0.00 C ATOM 45 C ALA A 4 -0.900 4.694 -1.364 1.00 0.00 C ATOM 46 O ALA A 4 -1.824 5.446 -1.094 1.00 0.00 O ATOM 47 CB ALA A 4 -0.967 2.180 -1.556 1.00 0.00 C ATOM 0 H ALA A 4 0.731 2.964 -3.244 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.076 3.551 -2.756 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.730 2.137 -0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.110 1.353 -2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.020 2.104 -1.100 1.00 0.00 H new ATOM 53 N LEU A 5 0.372 4.817 -0.922 1.00 0.00 N ATOM 54 CA LEU A 5 0.701 5.875 0.020 1.00 0.00 C ATOM 55 C LEU A 5 0.416 7.225 -0.620 1.00 0.00 C ATOM 56 O LEU A 5 -0.210 8.074 -0.021 1.00 0.00 O ATOM 57 CB LEU A 5 2.154 5.764 0.514 1.00 0.00 C ATOM 58 CG LEU A 5 2.412 6.473 1.866 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.588 5.825 2.602 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.663 7.982 1.743 1.00 0.00 C ATOM 0 H LEU A 5 1.149 4.217 -1.197 1.00 0.00 H new ATOM 0 HA LEU A 5 0.073 5.771 0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.415 4.710 0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.817 6.188 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 5 1.491 6.350 2.435 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.752 6.339 3.549 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.364 4.775 2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.486 5.899 1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.835 8.404 2.733 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.539 8.155 1.117 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.794 8.460 1.291 1.00 0.00 H new ATOM 72 N LYS A 6 0.869 7.413 -1.865 1.00 0.00 N ATOM 73 CA LYS A 6 0.589 8.704 -2.512 1.00 0.00 C ATOM 74 C LYS A 6 -0.938 8.992 -2.634 1.00 0.00 C ATOM 75 O LYS A 6 -1.397 10.097 -2.408 1.00 0.00 O ATOM 76 CB LYS A 6 1.312 8.713 -3.867 1.00 0.00 C ATOM 77 CG LYS A 6 2.752 9.257 -3.800 1.00 0.00 C ATOM 78 CD LYS A 6 3.692 8.660 -2.722 1.00 0.00 C ATOM 79 CE LYS A 6 3.771 9.523 -1.435 1.00 0.00 C ATOM 80 NZ LYS A 6 5.003 9.405 -0.645 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.398 6.738 -2.417 1.00 0.00 H new ATOM 0 HA LYS A 6 0.967 9.519 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.335 7.698 -4.263 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.738 9.316 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.216 9.102 -4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.698 10.334 -3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.346 7.660 -2.461 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.692 8.552 -3.141 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.644 10.568 -1.716 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.928 9.261 -0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.935 10.012 0.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.133 8.416 -0.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.815 9.703 -1.222 1.00 0.00 H new ATOM 94 N LYS A 7 -1.644 7.887 -2.989 1.00 0.00 N ATOM 95 CA LYS A 7 -3.085 8.028 -3.207 1.00 0.00 C ATOM 96 C LYS A 7 -3.796 8.603 -1.974 1.00 0.00 C ATOM 97 O LYS A 7 -4.388 9.660 -2.051 1.00 0.00 O ATOM 98 CB LYS A 7 -3.742 6.697 -3.629 1.00 0.00 C ATOM 99 CG LYS A 7 -3.888 6.551 -5.157 1.00 0.00 C ATOM 100 CD LYS A 7 -5.058 5.636 -5.538 1.00 0.00 C ATOM 101 CE LYS A 7 -4.783 4.154 -5.307 1.00 0.00 C ATOM 102 NZ LYS A 7 -4.277 3.499 -6.508 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.260 6.951 -3.121 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.200 8.735 -4.028 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.147 5.868 -3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.727 6.623 -3.167 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.037 7.535 -5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.964 6.150 -5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.936 5.927 -4.962 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.301 5.791 -6.589 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.059 4.041 -4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.700 3.661 -4.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.103 2.493 -6.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.978 3.584 -7.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.388 3.952 -6.802 1.00 0.00 H new ATOM 116 N VAL A 8 -3.710 7.851 -0.855 1.00 0.00 N ATOM 117 CA VAL A 8 -4.354 8.307 0.375 1.00 0.00 C ATOM 118 C VAL A 8 -3.943 9.764 0.686 1.00 0.00 C ATOM 119 O VAL A 8 -4.767 10.621 0.947 1.00 0.00 O ATOM 120 CB VAL A 8 -4.045 7.288 1.509 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.550 7.036 1.765 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.720 7.655 2.832 1.00 0.00 C ATOM 0 H VAL A 8 -3.218 6.960 -0.786 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.438 8.336 0.269 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.467 6.359 1.125 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.436 6.312 2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.087 6.645 0.859 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.066 7.972 2.045 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.470 6.910 3.587 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.371 8.634 3.159 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.801 7.683 2.694 1.00 0.00 H new ATOM 132 N PHE A 9 -2.602 9.935 0.594 1.00 0.00 N ATOM 133 CA PHE A 9 -1.992 11.208 0.974 1.00 0.00 C ATOM 134 C PHE A 9 -2.685 12.397 0.272 1.00 0.00 C ATOM 135 O PHE A 9 -3.269 13.256 0.911 1.00 0.00 O ATOM 136 CB PHE A 9 -0.473 11.156 0.706 1.00 0.00 C ATOM 137 CG PHE A 9 0.229 12.403 1.177 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.530 12.590 2.525 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.577 13.395 0.268 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.162 13.754 2.955 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.202 14.556 0.689 1.00 0.00 C ATOM 142 CZ PHE A 9 1.496 14.741 2.034 1.00 0.00 C ATOM 0 H PHE A 9 -1.948 9.223 0.268 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.134 11.370 2.042 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.046 10.288 1.209 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.298 11.023 -0.362 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.271 11.825 3.242 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.357 13.258 -0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.392 13.890 4.001 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.462 15.319 -0.029 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.982 15.648 2.363 1.00 0.00 H new ATOM 152 N GLN A 10 -2.603 12.394 -1.068 1.00 0.00 N ATOM 153 CA GLN A 10 -3.255 13.426 -1.866 1.00 0.00 C ATOM 154 C GLN A 10 -4.784 13.393 -1.661 1.00 0.00 C ATOM 155 O GLN A 10 -5.412 14.422 -1.724 1.00 0.00 O ATOM 156 CB GLN A 10 -2.871 13.282 -3.356 1.00 0.00 C ATOM 157 CG GLN A 10 -1.475 13.863 -3.711 1.00 0.00 C ATOM 158 CD GLN A 10 -1.459 15.404 -3.950 1.00 0.00 C ATOM 159 OE1 GLN A 10 -0.961 16.193 -3.148 1.00 0.00 O ATOM 160 NE2 GLN A 10 -2.010 15.789 -5.112 1.00 0.00 N ATOM 0 H GLN A 10 -2.096 11.694 -1.610 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.905 14.402 -1.529 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.892 12.226 -3.625 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.625 13.781 -3.964 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.781 13.626 -2.905 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.105 13.365 -4.607 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.410 15.094 -5.742 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.029 16.777 -5.365 1.00 0.00 H new ATOM 169 N GLY A 11 -5.340 12.194 -1.407 1.00 0.00 N ATOM 170 CA GLY A 11 -6.780 12.100 -1.163 1.00 0.00 C ATOM 171 C GLY A 11 -7.246 13.043 -0.042 1.00 0.00 C ATOM 172 O GLY A 11 -7.777 14.120 -0.272 1.00 0.00 O ATOM 0 H GLY A 11 -4.832 11.311 -1.367 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.318 12.337 -2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.035 11.073 -0.900 1.00 0.00 H new ATOM 176 N ILE A 12 -7.007 12.601 1.205 1.00 0.00 N ATOM 177 CA ILE A 12 -7.461 13.411 2.332 1.00 0.00 C ATOM 178 C ILE A 12 -6.904 14.843 2.231 1.00 0.00 C ATOM 179 O ILE A 12 -7.591 15.801 2.544 1.00 0.00 O ATOM 180 CB ILE A 12 -7.182 12.755 3.709 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.756 12.939 4.274 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.610 11.282 3.726 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.677 12.195 3.495 1.00 0.00 C ATOM 0 H ILE A 12 -6.527 11.733 1.445 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.547 13.472 2.267 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.809 13.320 4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.515 14.002 4.283 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.741 12.600 5.310 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.400 10.853 4.706 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.678 11.211 3.520 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.056 10.733 2.964 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.706 12.376 3.956 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.891 11.126 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.662 12.550 2.465 1.00 0.00 H new ATOM 195 N HIS A 13 -5.632 14.926 1.775 1.00 0.00 N ATOM 196 CA HIS A 13 -4.978 16.228 1.673 1.00 0.00 C ATOM 197 C HIS A 13 -5.776 17.171 0.763 1.00 0.00 C ATOM 198 O HIS A 13 -6.272 18.195 1.195 1.00 0.00 O ATOM 199 CB HIS A 13 -3.536 16.044 1.174 1.00 0.00 C ATOM 200 CG HIS A 13 -2.766 17.344 1.121 1.00 0.00 C ATOM 201 ND1 HIS A 13 -2.684 18.152 0.041 1.00 0.00 N ATOM 202 CD2 HIS A 13 -1.986 17.897 2.145 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.877 19.168 0.395 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.441 19.035 1.663 1.00 0.00 N ATOM 0 H HIS A 13 -5.064 14.130 1.484 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.944 16.690 2.660 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.016 15.345 1.829 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.554 15.597 0.180 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -1.846 17.489 3.135 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.612 19.988 -0.256 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -0.819 19.671 2.162 1.00 0.00 H new ATOM 212 N GLU A 14 -5.862 16.793 -0.511 1.00 0.00 N ATOM 213 CA GLU A 14 -6.526 17.612 -1.514 1.00 0.00 C ATOM 214 C GLU A 14 -7.985 17.884 -1.115 1.00 0.00 C ATOM 215 O GLU A 14 -8.486 18.981 -1.253 1.00 0.00 O ATOM 216 CB GLU A 14 -6.455 16.943 -2.894 1.00 0.00 C ATOM 217 CG GLU A 14 -6.629 17.976 -4.021 1.00 0.00 C ATOM 218 CD GLU A 14 -7.360 17.377 -5.223 1.00 0.00 C ATOM 219 OE1 GLU A 14 -8.494 16.939 -5.047 1.00 0.00 O ATOM 220 OE2 GLU A 14 -6.787 17.370 -6.309 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.477 15.920 -0.871 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.006 18.568 -1.572 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.497 16.436 -3.007 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.230 16.181 -2.972 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.186 18.835 -3.646 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.651 18.342 -4.334 1.00 0.00 H new ATOM 227 N ALA A 15 -8.617 16.836 -0.553 1.00 0.00 N ATOM 228 CA ALA A 15 -9.992 16.986 -0.081 1.00 0.00 C ATOM 229 C ALA A 15 -10.112 18.149 0.927 1.00 0.00 C ATOM 230 O ALA A 15 -10.753 19.166 0.688 1.00 0.00 O ATOM 231 CB ALA A 15 -10.476 15.670 0.546 1.00 0.00 C ATOM 0 H ALA A 15 -8.209 15.910 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.626 17.224 -0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.502 15.789 0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.437 14.876 -0.199 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.834 15.410 1.387 1.00 0.00 H new ATOM 237 N ILE A 16 -9.453 17.921 2.088 1.00 0.00 N ATOM 238 CA ILE A 16 -9.481 18.946 3.130 1.00 0.00 C ATOM 239 C ILE A 16 -9.025 20.308 2.585 1.00 0.00 C ATOM 240 O ILE A 16 -9.464 21.347 3.055 1.00 0.00 O ATOM 241 CB ILE A 16 -8.672 18.575 4.392 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.153 18.577 4.126 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.190 17.255 4.988 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.267 18.211 5.313 1.00 0.00 C ATOM 0 H ILE A 16 -8.924 17.078 2.311 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.524 19.014 3.441 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.828 19.347 5.146 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.945 17.880 3.314 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.867 19.569 3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.611 17.005 5.877 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.240 17.365 5.258 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.086 16.458 4.252 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.220 18.245 5.010 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.433 18.920 6.124 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.513 17.206 5.654 1.00 0.00 H new ATOM 256 N LYS A 17 -8.127 20.254 1.585 1.00 0.00 N ATOM 257 CA LYS A 17 -7.625 21.486 1.001 1.00 0.00 C ATOM 258 C LYS A 17 -8.692 22.189 0.153 1.00 0.00 C ATOM 259 O LYS A 17 -8.872 23.389 0.274 1.00 0.00 O ATOM 260 CB LYS A 17 -6.350 21.223 0.186 1.00 0.00 C ATOM 261 CG LYS A 17 -5.102 20.910 1.029 1.00 0.00 C ATOM 262 CD LYS A 17 -4.434 22.144 1.646 1.00 0.00 C ATOM 263 CE LYS A 17 -5.087 22.533 2.970 1.00 0.00 C ATOM 264 NZ LYS A 17 -4.201 23.270 3.852 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.751 19.395 1.183 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.371 22.160 1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.533 20.389 -0.491 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.144 22.096 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.380 20.224 1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.375 20.392 0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.375 21.943 1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.497 22.980 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.971 23.137 2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.427 21.631 3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.703 23.504 4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.368 22.688 4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.896 24.147 3.384 1.00 0.00 H new ATOM 278 N LEU A 18 -9.376 21.417 -0.694 1.00 0.00 N ATOM 279 CA LEU A 18 -10.364 21.989 -1.592 1.00 0.00 C ATOM 280 C LEU A 18 -11.514 22.553 -0.764 1.00 0.00 C ATOM 281 O LEU A 18 -11.935 23.676 -0.963 1.00 0.00 O ATOM 282 CB LEU A 18 -10.876 20.944 -2.603 1.00 0.00 C ATOM 283 CG LEU A 18 -9.873 20.576 -3.712 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.494 19.561 -4.681 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.335 21.795 -4.476 1.00 0.00 C ATOM 0 H LEU A 18 -9.262 20.406 -0.772 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.901 22.790 -2.168 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.147 20.038 -2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.787 21.323 -3.067 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.014 20.124 -3.215 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.772 19.312 -5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.767 18.657 -4.136 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.385 19.992 -5.138 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.634 21.464 -5.242 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.164 22.324 -4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.825 22.463 -3.782 1.00 0.00 H new ATOM 297 N ILE A 19 -11.975 21.735 0.201 1.00 0.00 N ATOM 298 CA ILE A 19 -13.068 22.244 1.032 1.00 0.00 C ATOM 299 C ILE A 19 -12.614 23.501 1.788 1.00 0.00 C ATOM 300 O ILE A 19 -13.348 24.466 1.904 1.00 0.00 O ATOM 301 CB ILE A 19 -13.624 21.187 2.009 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.866 21.710 2.759 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.558 20.698 2.990 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.488 20.676 3.705 1.00 0.00 C ATOM 0 H ILE A 19 -11.638 20.795 0.411 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.888 22.501 0.361 1.00 0.00 H new ATOM 0 HB ILE A 19 -13.931 20.331 1.408 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.589 22.595 3.332 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.615 22.023 2.032 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -12.993 19.955 3.659 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.733 20.249 2.437 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.188 21.540 3.574 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.357 21.111 4.199 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.796 19.800 3.134 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -14.754 20.381 4.455 1.00 0.00 H new ATOM 316 N ASN A 20 -11.365 23.454 2.294 1.00 0.00 N ATOM 317 CA ASN A 20 -10.835 24.604 3.034 1.00 0.00 C ATOM 318 C ASN A 20 -10.879 25.836 2.133 1.00 0.00 C ATOM 319 O ASN A 20 -11.437 26.865 2.466 1.00 0.00 O ATOM 320 CB ASN A 20 -9.371 24.385 3.489 1.00 0.00 C ATOM 321 CG ASN A 20 -9.216 23.715 4.859 1.00 0.00 C ATOM 322 OD1 ASN A 20 -8.258 23.961 5.586 1.00 0.00 O ATOM 323 ND2 ASN A 20 -10.196 22.868 5.171 1.00 0.00 N ATOM 0 H ASN A 20 -10.729 22.661 2.206 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.451 24.736 3.923 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.861 23.776 2.743 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.865 25.350 3.513 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.179 22.376 6.064 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.963 22.712 4.517 1.00 0.00 H new ATOM 330 N ASN A 21 -10.254 25.662 0.968 1.00 0.00 N ATOM 331 CA ASN A 21 -10.098 26.775 0.051 1.00 0.00 C ATOM 332 C ASN A 21 -11.447 27.233 -0.495 1.00 0.00 C ATOM 333 O ASN A 21 -11.618 28.389 -0.812 1.00 0.00 O ATOM 334 CB ASN A 21 -9.183 26.378 -1.115 1.00 0.00 C ATOM 335 CG ASN A 21 -8.867 27.607 -1.967 1.00 0.00 C ATOM 336 OD1 ASN A 21 -7.959 28.345 -1.635 1.00 0.00 O ATOM 337 ND2 ASN A 21 -9.700 27.887 -2.979 1.00 0.00 N ATOM 0 H ASN A 21 -9.858 24.778 0.648 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.648 27.600 0.603 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.260 25.942 -0.733 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.667 25.616 -1.726 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.587 28.751 -3.509 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.447 27.236 -3.220 1.00 0.00 H new ATOM 344 N HIS A 22 -12.375 26.289 -0.604 1.00 0.00 N ATOM 345 CA HIS A 22 -13.676 26.552 -1.204 1.00 0.00 C ATOM 346 C HIS A 22 -14.533 27.425 -0.270 1.00 0.00 C ATOM 347 O HIS A 22 -15.130 28.413 -0.666 1.00 0.00 O ATOM 348 CB HIS A 22 -14.332 25.189 -1.479 1.00 0.00 C ATOM 349 CG HIS A 22 -15.740 25.343 -1.995 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.784 24.604 -1.562 1.00 0.00 N ATOM 351 CD2 HIS A 22 -16.203 26.241 -2.969 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.852 25.039 -2.250 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.527 26.024 -3.103 1.00 0.00 N ATOM 0 H HIS A 22 -12.248 25.329 -0.282 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.576 27.107 -2.137 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.736 24.638 -2.206 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.342 24.598 -0.563 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.612 26.967 -3.508 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.851 24.645 -2.132 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -18.162 26.515 -3.733 1.00 0.00 H new ATOM 361 N VAL A 23 -14.547 26.971 0.997 1.00 0.00 N ATOM 362 CA VAL A 23 -15.374 27.680 1.968 1.00 0.00 C ATOM 363 C VAL A 23 -14.732 29.018 2.369 1.00 0.00 C ATOM 364 O VAL A 23 -15.410 29.951 2.763 1.00 0.00 O ATOM 365 CB VAL A 23 -15.662 26.795 3.198 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.352 25.486 2.784 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.420 26.532 4.069 1.00 0.00 C ATOM 0 H VAL A 23 -14.028 26.167 1.350 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.330 27.907 1.497 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.348 27.360 3.829 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.544 24.880 3.669 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.296 25.713 2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.706 24.935 2.100 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.696 25.903 4.916 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.659 26.027 3.474 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.025 27.480 4.434 1.00 0.00 H new ATOM 377 N GLN A 24 -13.385 29.040 2.266 1.00 0.00 N ATOM 378 CA GLN A 24 -12.612 30.239 2.546 1.00 0.00 C ATOM 379 C GLN A 24 -13.071 31.371 1.618 1.00 0.00 C ATOM 380 CB GLN A 24 -11.123 29.879 2.390 1.00 0.00 C ATOM 381 CG GLN A 24 -10.145 31.028 2.643 1.00 0.00 C ATOM 382 CD GLN A 24 -10.272 31.509 4.086 1.00 0.00 C ATOM 383 OE1 GLN A 24 -9.837 30.844 5.015 1.00 0.00 O ATOM 384 NE2 GLN A 24 -10.870 32.692 4.217 1.00 0.00 N ATOM 0 H GLN A 24 -12.824 28.234 1.990 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.766 30.602 3.562 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.888 29.066 3.077 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.961 29.501 1.381 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.124 30.698 2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.350 31.850 1.957 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.207 33.187 3.391 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.991 33.103 5.143 1.00 0.00 H new