USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 hydrogens (3 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.32 F(o=-2.9!,f=-1.3) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -94:sc= 0.388 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.452 F(o=-4.6!,f=-0.45) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.228 1.638 11.490 1.00 0.00 C HETATM 2 O ACE A 0 4.170 1.881 10.909 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.235 0.924 12.815 1.00 0.00 C HETATM 0 H1 ACE A 0 5.801 -0.003 12.726 1.00 0.00 H new HETATM 0 H2 ACE A 0 5.698 1.561 13.569 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.211 0.696 13.111 1.00 0.00 H new ATOM 7 N MET A 1 6.417 1.977 11.001 1.00 0.00 N ATOM 8 CA MET A 1 6.549 2.673 9.726 1.00 0.00 C ATOM 9 C MET A 1 6.835 1.689 8.595 1.00 0.00 C ATOM 10 O MET A 1 7.886 1.050 8.566 1.00 0.00 O ATOM 11 CB MET A 1 7.665 3.718 9.799 1.00 0.00 C ATOM 12 CG MET A 1 7.349 4.890 10.716 1.00 0.00 C ATOM 13 SD MET A 1 7.250 4.415 12.453 1.00 0.00 S ATOM 14 CE MET A 1 6.887 5.993 13.217 1.00 0.00 C ATOM 0 H MET A 1 7.302 1.781 11.468 1.00 0.00 H new ATOM 0 HA MET A 1 5.604 3.175 9.519 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.580 3.236 10.143 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.862 4.096 8.796 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.116 5.655 10.597 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.403 5.338 10.412 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.796 5.863 14.295 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.693 6.695 13.003 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.951 6.383 12.818 1.00 0.00 H new ATOM 24 N ASN A 2 5.891 1.575 7.665 1.00 0.00 N ATOM 25 CA ASN A 2 6.040 0.672 6.530 1.00 0.00 C ATOM 26 C ASN A 2 5.736 1.387 5.220 1.00 0.00 C ATOM 27 O ASN A 2 6.021 0.860 4.145 1.00 0.00 O ATOM 28 CB ASN A 2 5.107 -0.533 6.672 1.00 0.00 C ATOM 29 CG ASN A 2 5.184 -1.470 5.478 1.00 0.00 C ATOM 30 OD1 ASN A 2 4.529 -1.092 4.379 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 5.837 -2.511 5.534 1.00 0.00 N flip ATOM 0 H ASN A 2 5.015 2.097 7.676 1.00 0.00 H new ATOM 0 HA ASN A 2 7.075 0.330 6.517 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.363 -1.082 7.578 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.081 -0.183 6.790 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.323 -2.762 6.395 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.892 -3.123 4.720 1.00 0.00 H new ATOM 38 N TRP A 3 5.174 2.591 5.318 1.00 0.00 N ATOM 39 CA TRP A 3 4.809 3.360 4.139 1.00 0.00 C ATOM 40 C TRP A 3 5.777 3.108 2.997 1.00 0.00 C ATOM 41 O TRP A 3 5.411 2.465 2.014 1.00 0.00 O ATOM 42 CB TRP A 3 4.722 4.852 4.468 1.00 0.00 C ATOM 43 CG TRP A 3 5.942 5.423 5.121 1.00 0.00 C ATOM 44 CD1 TRP A 3 6.287 5.350 6.434 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.971 6.167 4.479 1.00 0.00 C ATOM 46 NE1 TRP A 3 7.466 6.024 6.651 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.905 6.533 5.458 1.00 0.00 C ATOM 48 CE3 TRP A 3 7.179 6.555 3.166 1.00 0.00 C ATOM 49 CZ2 TRP A 3 9.039 7.281 5.154 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.304 7.295 2.858 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.222 7.654 3.851 1.00 0.00 C ATOM 0 H TRP A 3 4.963 3.051 6.204 1.00 0.00 H new ATOM 0 HA TRP A 3 3.823 3.028 3.815 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.529 5.402 3.547 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.866 5.016 5.123 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.718 4.837 7.196 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.935 6.127 7.551 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.473 6.283 2.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.749 7.557 5.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.477 7.601 1.837 1.00 0.00 H new ATOM 0 HH2 TRP A 3 10.091 8.236 3.584 1.00 0.00 H new ATOM 62 N THR A 4 7.015 3.570 3.163 1.00 0.00 N ATOM 63 CA THR A 4 8.056 3.425 2.151 1.00 0.00 C ATOM 64 C THR A 4 7.459 3.163 0.768 1.00 0.00 C ATOM 65 O THR A 4 7.931 2.300 0.027 1.00 0.00 O ATOM 66 CB THR A 4 9.030 2.286 2.514 1.00 0.00 C ATOM 67 OG1 THR A 4 9.353 2.348 3.908 1.00 0.00 O ATOM 68 CG2 THR A 4 10.309 2.381 1.694 1.00 0.00 C ATOM 0 H THR A 4 7.324 4.056 4.005 1.00 0.00 H new ATOM 0 HA THR A 4 8.605 4.366 2.123 1.00 0.00 H new ATOM 0 HB THR A 4 8.542 1.337 2.290 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.971 1.621 4.133 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.979 1.566 1.969 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.067 2.310 0.634 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.798 3.335 1.891 1.00 0.00 H new ATOM 76 N GLY A 5 6.417 3.919 0.426 1.00 0.00 N ATOM 77 CA GLY A 5 5.758 3.734 -0.851 1.00 0.00 C ATOM 78 C GLY A 5 4.774 4.844 -1.180 1.00 0.00 C ATOM 79 O GLY A 5 3.885 4.666 -2.005 1.00 0.00 O ATOM 0 H GLY A 5 6.020 4.654 1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.511 3.679 -1.637 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.232 2.779 -0.847 1.00 0.00 H new ATOM 83 N LEU A 6 4.922 5.986 -0.524 1.00 0.00 N ATOM 84 CA LEU A 6 4.038 7.128 -0.765 1.00 0.00 C ATOM 85 C LEU A 6 4.752 8.232 -1.535 1.00 0.00 C ATOM 86 O LEU A 6 4.310 9.381 -1.543 1.00 0.00 O ATOM 87 CB LEU A 6 3.531 7.681 0.563 1.00 0.00 C ATOM 88 CG LEU A 6 4.605 7.849 1.640 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.444 9.094 1.392 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.981 7.896 3.024 1.00 0.00 C ATOM 0 H LEU A 6 5.643 6.151 0.179 1.00 0.00 H new ATOM 0 HA LEU A 6 3.198 6.779 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.063 8.649 0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.755 7.017 0.944 1.00 0.00 H new ATOM 0 HG LEU A 6 5.263 6.982 1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.198 9.186 2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.935 9.015 0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.801 9.974 1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.764 8.016 3.772 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.291 8.737 3.083 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.440 6.969 3.211 1.00 0.00 H new ATOM 102 N TYR A 7 5.848 7.876 -2.186 1.00 0.00 N ATOM 103 CA TYR A 7 6.635 8.846 -2.935 1.00 0.00 C ATOM 104 C TYR A 7 7.136 8.294 -4.272 1.00 0.00 C ATOM 105 O TYR A 7 6.932 8.911 -5.318 1.00 0.00 O ATOM 106 CB TYR A 7 7.816 9.319 -2.086 1.00 0.00 C ATOM 107 CG TYR A 7 8.663 8.187 -1.562 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.081 7.160 -0.842 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.029 8.128 -1.801 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.818 6.111 -0.374 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.787 7.073 -1.328 1.00 0.00 C ATOM 112 CZ TYR A 7 10.174 6.064 -0.614 1.00 0.00 C ATOM 113 OH TYR A 7 10.918 5.006 -0.143 1.00 0.00 O ATOM 0 H TYR A 7 6.213 6.924 -2.212 1.00 0.00 H new ATOM 0 HA TYR A 7 5.980 9.686 -3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.440 9.985 -2.682 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.440 9.902 -1.245 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.019 7.189 -0.646 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.506 8.917 -2.364 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.339 5.319 0.183 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.850 7.039 -1.516 1.00 0.00 H new ATOM 0 HH TYR A 7 11.856 5.126 -0.399 1.00 0.00 H new ATOM 123 N THR A 8 7.789 7.135 -4.240 1.00 0.00 N ATOM 124 CA THR A 8 8.328 6.529 -5.457 1.00 0.00 C ATOM 125 C THR A 8 7.634 5.219 -5.798 1.00 0.00 C ATOM 126 O THR A 8 8.161 4.414 -6.565 1.00 0.00 O ATOM 127 CB THR A 8 9.833 6.251 -5.321 1.00 0.00 C ATOM 128 OG1 THR A 8 10.061 5.395 -4.197 1.00 0.00 O ATOM 129 CG2 THR A 8 10.616 7.545 -5.157 1.00 0.00 C ATOM 0 H THR A 8 7.958 6.598 -3.389 1.00 0.00 H new ATOM 0 HA THR A 8 8.151 7.249 -6.256 1.00 0.00 H new ATOM 0 HB THR A 8 10.179 5.761 -6.231 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.265 5.939 -3.408 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.678 7.318 -5.063 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.456 8.180 -6.029 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.276 8.065 -4.262 1.00 0.00 H new ATOM 137 N LEU A 9 6.456 5.008 -5.237 1.00 0.00 N ATOM 138 CA LEU A 9 5.715 3.780 -5.488 1.00 0.00 C ATOM 139 C LEU A 9 4.226 4.040 -5.594 1.00 0.00 C ATOM 140 O LEU A 9 3.605 3.748 -6.612 1.00 0.00 O ATOM 141 CB LEU A 9 6.000 2.762 -4.388 1.00 0.00 C ATOM 142 CG LEU A 9 7.446 2.265 -4.339 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.700 1.495 -3.058 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.758 1.405 -5.555 1.00 0.00 C ATOM 0 H LEU A 9 5.993 5.665 -4.609 1.00 0.00 H new ATOM 0 HA LEU A 9 6.048 3.376 -6.444 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.750 3.208 -3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.340 1.905 -4.524 1.00 0.00 H new ATOM 0 HG LEU A 9 8.108 3.130 -4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.733 1.149 -3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.520 2.144 -2.201 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.029 0.637 -3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.791 1.061 -5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.089 0.544 -5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.617 1.993 -6.462 1.00 0.00 H new ATOM 156 N LEU A 10 3.685 4.617 -4.539 1.00 0.00 N ATOM 157 CA LEU A 10 2.262 4.932 -4.452 1.00 0.00 C ATOM 158 C LEU A 10 1.392 3.812 -5.024 1.00 0.00 C ATOM 159 O LEU A 10 0.914 2.950 -4.286 1.00 0.00 O ATOM 160 CB LEU A 10 1.977 6.251 -5.164 1.00 0.00 C ATOM 161 CG LEU A 10 2.659 7.469 -4.534 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.167 7.403 -4.718 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.102 8.756 -5.123 1.00 0.00 C ATOM 0 H LEU A 10 4.218 4.884 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 10 2.006 5.030 -3.397 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.298 6.166 -6.202 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.900 6.418 -5.176 1.00 0.00 H new ATOM 0 HG LEU A 10 2.449 7.460 -3.464 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.628 8.279 -4.262 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.552 6.501 -4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.403 7.381 -5.782 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.598 9.611 -4.664 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.277 8.770 -6.199 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.031 8.811 -4.929 1.00 0.00 H new ATOM 175 N SER A 11 1.188 3.830 -6.337 1.00 0.00 N ATOM 176 CA SER A 11 0.381 2.812 -7.000 1.00 0.00 C ATOM 177 C SER A 11 1.149 1.496 -7.118 1.00 0.00 C ATOM 178 O SER A 11 0.704 0.565 -7.788 1.00 0.00 O ATOM 179 CB SER A 11 -0.045 3.293 -8.388 1.00 0.00 C ATOM 180 OG SER A 11 1.082 3.567 -9.202 1.00 0.00 O ATOM 0 H SER A 11 1.570 4.539 -6.963 1.00 0.00 H new ATOM 0 HA SER A 11 -0.508 2.639 -6.394 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.666 2.534 -8.864 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.656 4.191 -8.293 1.00 0.00 H new ATOM 0 HG SER A 11 0.782 3.871 -10.084 1.00 0.00 H new ATOM 186 N ARG A 12 2.305 1.429 -6.462 1.00 0.00 N ATOM 187 CA ARG A 12 3.137 0.232 -6.491 1.00 0.00 C ATOM 188 C ARG A 12 3.207 -0.409 -5.111 1.00 0.00 C ATOM 189 O ARG A 12 3.993 -1.328 -4.878 1.00 0.00 O ATOM 190 CB ARG A 12 4.550 0.576 -6.970 1.00 0.00 C ATOM 191 CG ARG A 12 4.587 1.315 -8.297 1.00 0.00 C ATOM 192 CD ARG A 12 5.997 1.776 -8.636 1.00 0.00 C ATOM 193 NE ARG A 12 6.049 2.490 -9.909 1.00 0.00 N ATOM 194 CZ ARG A 12 7.140 3.093 -10.371 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.265 3.069 -9.669 1.00 0.00 N ATOM 196 NH2 ARG A 12 7.107 3.722 -11.538 1.00 0.00 N ATOM 0 H ARG A 12 2.686 2.192 -5.903 1.00 0.00 H new ATOM 0 HA ARG A 12 2.686 -0.476 -7.186 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.042 1.186 -6.212 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.126 -0.345 -7.062 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.215 0.664 -9.088 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.921 2.177 -8.254 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.367 2.424 -7.842 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.660 0.912 -8.678 1.00 0.00 H new ATOM 0 HE ARG A 12 5.201 2.528 -10.475 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.295 2.587 -8.771 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.100 3.533 -10.027 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.244 3.743 -12.082 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.944 4.184 -11.892 1.00 0.00 H new ATOM 210 N VAL A 13 2.377 0.083 -4.203 1.00 0.00 N ATOM 211 CA VAL A 13 2.338 -0.423 -2.842 1.00 0.00 C ATOM 212 C VAL A 13 1.099 -1.290 -2.624 1.00 0.00 C ATOM 213 O VAL A 13 0.801 -2.170 -3.431 1.00 0.00 O ATOM 214 CB VAL A 13 2.358 0.745 -1.834 1.00 0.00 C ATOM 215 CG1 VAL A 13 2.906 0.294 -0.491 1.00 0.00 C ATOM 216 CG2 VAL A 13 3.177 1.901 -2.381 1.00 0.00 C ATOM 0 H VAL A 13 1.717 0.838 -4.388 1.00 0.00 H new ATOM 0 HA VAL A 13 3.222 -1.040 -2.680 1.00 0.00 H new ATOM 0 HB VAL A 13 1.333 1.083 -1.684 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.910 1.136 0.202 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.279 -0.503 -0.091 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.924 -0.075 -0.619 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.182 2.717 -1.659 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.200 1.569 -2.561 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.738 2.247 -3.317 1.00 0.00 H new ATOM 226 N ASN A 14 0.383 -1.039 -1.537 1.00 0.00 N ATOM 227 CA ASN A 14 -0.820 -1.802 -1.219 1.00 0.00 C ATOM 228 C ASN A 14 -2.012 -1.325 -2.044 1.00 0.00 C ATOM 229 O ASN A 14 -3.105 -1.881 -1.946 1.00 0.00 O ATOM 230 CB ASN A 14 -1.137 -1.697 0.275 1.00 0.00 C ATOM 231 CG ASN A 14 -1.001 -0.282 0.811 1.00 0.00 C ATOM 232 OD1 ASN A 14 -1.276 0.707 -0.033 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 -0.655 -0.080 1.974 1.00 0.00 N flip ATOM 0 H ASN A 14 0.613 -0.313 -0.859 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.631 -2.846 -1.470 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.153 -2.051 0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.469 -2.356 0.830 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.453 -0.867 2.590 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.570 0.875 2.322 1.00 0.00 H new ATOM 240 N ARG A 15 -1.789 -0.291 -2.854 1.00 0.00 N ATOM 241 CA ARG A 15 -2.839 0.269 -3.704 1.00 0.00 C ATOM 242 C ARG A 15 -3.970 0.861 -2.864 1.00 0.00 C ATOM 243 O ARG A 15 -4.219 0.427 -1.740 1.00 0.00 O ATOM 244 CB ARG A 15 -3.392 -0.803 -4.650 1.00 0.00 C ATOM 245 CG ARG A 15 -4.444 -0.284 -5.619 1.00 0.00 C ATOM 246 CD ARG A 15 -3.865 0.745 -6.577 1.00 0.00 C ATOM 247 NE ARG A 15 -4.872 1.258 -7.502 1.00 0.00 N ATOM 248 CZ ARG A 15 -4.616 2.161 -8.444 1.00 0.00 C ATOM 249 NH1 ARG A 15 -3.391 2.649 -8.586 1.00 0.00 N ATOM 250 NH2 ARG A 15 -5.587 2.578 -9.244 1.00 0.00 N ATOM 0 H ARG A 15 -0.887 0.177 -2.940 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.397 1.070 -4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.567 -1.232 -5.219 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.824 -1.609 -4.057 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.859 -1.117 -6.186 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.266 0.162 -5.059 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.441 1.572 -6.008 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.049 0.295 -7.142 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.825 0.904 -7.421 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.641 2.332 -7.971 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.199 3.341 -9.310 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.531 2.206 -9.137 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.390 3.271 -9.966 1.00 0.00 H new ATOM 264 N HIS A 16 -4.651 1.860 -3.420 1.00 0.00 N ATOM 265 CA HIS A 16 -5.756 2.511 -2.725 1.00 0.00 C ATOM 266 C HIS A 16 -7.016 1.657 -2.788 1.00 0.00 C ATOM 267 O HIS A 16 -7.611 1.486 -3.852 1.00 0.00 O ATOM 268 CB HIS A 16 -6.028 3.887 -3.335 1.00 0.00 C ATOM 269 CG HIS A 16 -4.859 4.821 -3.257 1.00 0.00 C ATOM 270 ND1 HIS A 16 -4.033 5.083 -4.329 1.00 0.00 N ATOM 271 CD2 HIS A 16 -4.382 5.558 -2.227 1.00 0.00 C ATOM 272 CE1 HIS A 16 -3.097 5.941 -3.962 1.00 0.00 C ATOM 273 NE2 HIS A 16 -3.288 6.244 -2.692 1.00 0.00 N ATOM 0 H HIS A 16 -4.457 2.235 -4.348 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.474 2.633 -1.679 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.313 3.762 -4.380 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.878 4.339 -2.825 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.787 5.599 -1.226 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.311 6.328 -4.593 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.715 6.885 -2.144 1.00 0.00 H new ATOM 282 N SER A 17 -7.419 1.122 -1.639 1.00 0.00 N ATOM 283 CA SER A 17 -8.609 0.283 -1.562 1.00 0.00 C ATOM 284 C SER A 17 -9.829 1.104 -1.159 1.00 0.00 C ATOM 285 O SER A 17 -10.962 0.748 -1.484 1.00 0.00 O ATOM 286 CB SER A 17 -8.393 -0.854 -0.561 1.00 0.00 C ATOM 287 OG SER A 17 -8.122 -0.348 0.736 1.00 0.00 O ATOM 0 H SER A 17 -6.939 1.255 -0.749 1.00 0.00 H new ATOM 0 HA SER A 17 -8.788 -0.140 -2.550 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.279 -1.488 -0.530 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.564 -1.480 -0.891 1.00 0.00 H new ATOM 0 HG SER A 17 -7.990 -1.094 1.357 1.00 0.00 H new ATOM 293 N THR A 18 -9.585 2.205 -0.452 1.00 0.00 N ATOM 294 CA THR A 18 -10.658 3.085 0.002 1.00 0.00 C ATOM 295 C THR A 18 -11.615 2.351 0.939 1.00 0.00 C ATOM 296 O THR A 18 -11.459 2.399 2.158 1.00 0.00 O ATOM 297 CB THR A 18 -11.452 3.669 -1.185 1.00 0.00 C ATOM 298 OG1 THR A 18 -10.557 4.293 -2.114 1.00 0.00 O ATOM 299 CG2 THR A 18 -12.477 4.686 -0.705 1.00 0.00 C ATOM 0 H THR A 18 -8.650 2.509 -0.181 1.00 0.00 H new ATOM 0 HA THR A 18 -10.186 3.904 0.544 1.00 0.00 H new ATOM 0 HB THR A 18 -11.977 2.851 -1.677 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.069 4.660 -2.865 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.024 5.083 -1.560 1.00 0.00 H new ATOM 0 HG22 THR A 18 -13.175 4.204 -0.020 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.968 5.501 -0.190 1.00 0.00 H new ATOM 307 N ALA A 19 -12.605 1.673 0.359 1.00 0.00 N ATOM 308 CA ALA A 19 -13.586 0.924 1.141 1.00 0.00 C ATOM 309 C ALA A 19 -14.267 1.814 2.177 1.00 0.00 C ATOM 310 O ALA A 19 -14.802 1.325 3.173 1.00 0.00 O ATOM 311 CB ALA A 19 -12.922 -0.265 1.819 1.00 0.00 C ATOM 0 H ALA A 19 -12.748 1.628 -0.650 1.00 0.00 H new ATOM 0 HA ALA A 19 -14.353 0.560 0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.664 -0.814 2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.493 -0.922 1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.133 0.089 2.482 1.00 0.00 H new ATOM 317 N ILE A 20 -14.251 3.120 1.932 1.00 0.00 N ATOM 318 CA ILE A 20 -14.866 4.077 2.844 1.00 0.00 C ATOM 319 C ILE A 20 -15.698 5.104 2.081 1.00 0.00 C ATOM 320 O ILE A 20 -15.318 5.543 0.995 1.00 0.00 O ATOM 321 CB ILE A 20 -13.802 4.810 3.688 1.00 0.00 C ATOM 322 CG1 ILE A 20 -14.465 5.781 4.670 1.00 0.00 C ATOM 323 CG2 ILE A 20 -12.822 5.546 2.788 1.00 0.00 C ATOM 324 CD1 ILE A 20 -15.328 5.100 5.711 1.00 0.00 C ATOM 0 H ILE A 20 -13.819 3.540 1.109 1.00 0.00 H new ATOM 0 HA ILE A 20 -15.518 3.511 3.510 1.00 0.00 H new ATOM 0 HB ILE A 20 -13.250 4.067 4.263 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -13.691 6.359 5.175 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -15.077 6.489 4.110 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -12.079 6.057 3.400 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -12.323 4.832 2.133 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -13.360 6.277 2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -15.764 5.851 6.370 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -16.125 4.545 5.216 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -14.717 4.413 6.297 1.00 0.00 H new ATOM 336 N GLY A 21 -16.837 5.480 2.656 1.00 0.00 N ATOM 337 CA GLY A 21 -17.706 6.451 2.018 1.00 0.00 C ATOM 338 C GLY A 21 -17.853 7.722 2.833 1.00 0.00 C ATOM 339 O GLY A 21 -18.727 7.817 3.693 1.00 0.00 O ATOM 0 H GLY A 21 -17.173 5.129 3.553 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.308 6.698 1.034 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -18.689 6.007 1.862 1.00 0.00 H new ATOM 343 N ARG A 22 -16.995 8.701 2.560 1.00 0.00 N ATOM 344 CA ARG A 22 -17.033 9.972 3.273 1.00 0.00 C ATOM 345 C ARG A 22 -17.798 11.022 2.474 1.00 0.00 C ATOM 346 O ARG A 22 -17.166 11.711 1.645 1.00 0.00 O ATOM 347 CB ARG A 22 -15.610 10.465 3.556 1.00 0.00 C ATOM 348 CG ARG A 22 -14.789 9.505 4.403 1.00 0.00 C ATOM 349 CD ARG A 22 -15.378 9.342 5.796 1.00 0.00 C ATOM 350 NE ARG A 22 -14.598 8.418 6.615 1.00 0.00 N ATOM 351 CZ ARG A 22 -14.924 8.079 7.859 1.00 0.00 C ATOM 352 NH1 ARG A 22 -16.011 8.586 8.425 1.00 0.00 N ATOM 353 NH2 ARG A 22 -14.163 7.233 8.539 1.00 0.00 N ATOM 354 OXT ARG A 22 -19.023 11.147 2.682 1.00 0.00 O ATOM 0 H ARG A 22 -16.265 8.638 1.850 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.551 9.814 4.219 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.097 10.630 2.609 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -15.663 11.429 4.062 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.743 8.533 3.911 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.766 9.872 4.481 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.421 10.314 6.287 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.403 8.979 5.716 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.756 8.010 6.210 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.599 9.238 7.906 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.259 8.324 9.379 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.326 6.841 8.108 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.415 6.974 9.493 1.00 0.00 H new TER 368 ARG A 22