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= -1.18 F(o=-1.9!,f=-1.2) 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 -86:sc= 0.00457 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.898 F(o=-1.9,f=-0.9) 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= -0.154 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.661 -0.022 10.727 1.00 0.00 C HETATM 2 O ACE A 0 1.723 0.774 10.705 1.00 0.00 O HETATM 3 CH3 ACE A 0 2.746 -1.087 11.786 1.00 0.00 C HETATM 0 H1 ACE A 0 2.746 -2.070 11.314 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.665 -0.959 12.358 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.888 -1.005 12.454 1.00 0.00 H new ATOM 7 N MET A 1 3.648 0.000 9.837 1.00 0.00 N ATOM 8 CA MET A 1 3.687 0.981 8.760 1.00 0.00 C ATOM 9 C MET A 1 4.357 0.402 7.518 1.00 0.00 C ATOM 10 O MET A 1 5.488 -0.082 7.578 1.00 0.00 O ATOM 11 CB MET A 1 4.424 2.247 9.213 1.00 0.00 C ATOM 12 CG MET A 1 5.833 1.991 9.731 1.00 0.00 C ATOM 13 SD MET A 1 5.850 1.177 11.341 1.00 0.00 S ATOM 14 CE MET A 1 7.612 1.050 11.637 1.00 0.00 C ATOM 0 H MET A 1 4.432 -0.652 9.841 1.00 0.00 H new ATOM 0 HA MET A 1 2.660 1.242 8.507 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.476 2.944 8.376 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.843 2.733 9.996 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.373 1.375 9.012 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.366 2.939 9.803 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.786 0.566 12.598 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.072 0.459 10.845 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.052 2.047 11.648 1.00 0.00 H new ATOM 24 N ASN A 2 3.651 0.450 6.392 1.00 0.00 N ATOM 25 CA ASN A 2 4.183 -0.066 5.136 1.00 0.00 C ATOM 26 C ASN A 2 4.106 0.991 4.041 1.00 0.00 C ATOM 27 O ASN A 2 4.414 0.716 2.883 1.00 0.00 O ATOM 28 CB ASN A 2 3.420 -1.318 4.697 1.00 0.00 C ATOM 29 CG ASN A 2 4.130 -2.067 3.581 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.918 -1.634 2.341 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 4.871 -3.018 3.833 1.00 0.00 N flip ATOM 0 H ASN A 2 2.711 0.840 6.324 1.00 0.00 H new ATOM 0 HA ASN A 2 5.228 -0.328 5.301 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.293 -1.981 5.553 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.422 -1.034 4.363 1.00 0.00 H new ATOM 0 HD21 ASN A 2 5.006 -3.318 4.799 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.350 -3.506 3.076 1.00 0.00 H new ATOM 38 N TRP A 3 3.702 2.204 4.411 1.00 0.00 N ATOM 39 CA TRP A 3 3.590 3.287 3.442 1.00 0.00 C ATOM 40 C TRP A 3 4.842 3.385 2.602 1.00 0.00 C ATOM 41 O TRP A 3 4.800 3.899 1.486 1.00 0.00 O ATOM 42 CB TRP A 3 3.371 4.624 4.128 1.00 0.00 C ATOM 43 CG TRP A 3 4.454 4.968 5.096 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.474 4.693 6.423 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.679 5.640 4.804 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.627 5.178 6.990 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.384 5.764 6.010 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.241 6.155 3.641 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.625 6.386 6.083 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.475 6.770 3.710 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.156 6.882 4.926 1.00 0.00 C ATOM 0 H TRP A 3 3.449 2.459 5.366 1.00 0.00 H new ATOM 0 HA TRP A 3 2.732 3.059 2.810 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.304 5.407 3.373 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.416 4.605 4.652 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.696 4.168 6.957 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.878 5.113 7.976 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.720 6.075 2.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.151 6.474 7.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.921 7.170 2.812 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.119 7.370 4.951 1.00 0.00 H new ATOM 62 N THR A 4 5.955 2.900 3.159 1.00 0.00 N ATOM 63 CA THR A 4 7.239 2.939 2.477 1.00 0.00 C ATOM 64 C THR A 4 7.053 2.782 0.975 1.00 0.00 C ATOM 65 O THR A 4 7.074 1.671 0.443 1.00 0.00 O ATOM 66 CB THR A 4 8.191 1.842 2.988 1.00 0.00 C ATOM 67 OG1 THR A 4 8.293 1.905 4.416 1.00 0.00 O ATOM 68 CG2 THR A 4 9.573 1.994 2.372 1.00 0.00 C ATOM 0 H THR A 4 5.986 2.475 4.086 1.00 0.00 H new ATOM 0 HA THR A 4 7.685 3.910 2.692 1.00 0.00 H new ATOM 0 HB THR A 4 7.783 0.875 2.695 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.899 1.203 4.732 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.228 1.208 2.748 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.498 1.916 1.287 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.985 2.967 2.638 1.00 0.00 H new ATOM 76 N GLY A 5 6.862 3.907 0.302 1.00 0.00 N ATOM 77 CA GLY A 5 6.640 3.894 -1.124 1.00 0.00 C ATOM 78 C GLY A 5 5.580 4.898 -1.542 1.00 0.00 C ATOM 79 O GLY A 5 5.208 4.967 -2.707 1.00 0.00 O ATOM 0 H GLY A 5 6.857 4.835 0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.574 4.117 -1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.336 2.895 -1.435 1.00 0.00 H new ATOM 83 N LEU A 6 5.094 5.681 -0.583 1.00 0.00 N ATOM 84 CA LEU A 6 4.060 6.679 -0.850 1.00 0.00 C ATOM 85 C LEU A 6 4.643 7.940 -1.478 1.00 0.00 C ATOM 86 O LEU A 6 4.007 8.995 -1.495 1.00 0.00 O ATOM 87 CB LEU A 6 3.320 7.014 0.448 1.00 0.00 C ATOM 88 CG LEU A 6 3.910 8.137 1.331 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.411 7.998 2.761 1.00 0.00 C ATOM 90 CD2 LEU A 6 5.432 8.134 1.323 1.00 0.00 C ATOM 0 H LEU A 6 5.400 5.644 0.389 1.00 0.00 H new ATOM 0 HA LEU A 6 3.356 6.258 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.297 7.289 0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.265 6.106 1.049 1.00 0.00 H new ATOM 0 HG LEU A 6 3.575 9.085 0.911 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.834 8.795 3.373 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.323 8.068 2.775 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.718 7.032 3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.801 8.940 1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.796 7.179 1.702 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.791 8.281 0.304 1.00 0.00 H new ATOM 102 N TYR A 7 5.848 7.814 -2.004 1.00 0.00 N ATOM 103 CA TYR A 7 6.537 8.931 -2.629 1.00 0.00 C ATOM 104 C TYR A 7 7.033 8.574 -4.028 1.00 0.00 C ATOM 105 O TYR A 7 7.098 9.433 -4.908 1.00 0.00 O ATOM 106 CB TYR A 7 7.707 9.384 -1.754 1.00 0.00 C ATOM 107 CG TYR A 7 8.580 8.247 -1.289 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.041 7.213 -0.544 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.932 8.196 -1.600 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.807 6.167 -0.122 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.718 7.141 -1.174 1.00 0.00 C ATOM 112 CZ TYR A 7 10.149 6.126 -0.434 1.00 0.00 C ATOM 113 OH TYR A 7 10.922 5.070 -0.009 1.00 0.00 O ATOM 0 H TYR A 7 6.375 6.941 -2.011 1.00 0.00 H new ATOM 0 HA TYR A 7 5.824 9.749 -2.728 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.316 10.095 -2.313 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.317 9.913 -0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.991 7.235 -0.291 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.376 8.990 -2.182 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.362 5.371 0.457 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.769 7.112 -1.419 1.00 0.00 H new ATOM 0 HH TYR A 7 11.844 5.196 -0.315 1.00 0.00 H new ATOM 123 N THR A 8 7.382 7.304 -4.233 1.00 0.00 N ATOM 124 CA THR A 8 7.877 6.851 -5.531 1.00 0.00 C ATOM 125 C THR A 8 7.420 5.430 -5.846 1.00 0.00 C ATOM 126 O THR A 8 7.900 4.814 -6.798 1.00 0.00 O ATOM 127 CB THR A 8 9.414 6.894 -5.594 1.00 0.00 C ATOM 128 OG1 THR A 8 9.965 6.035 -4.589 1.00 0.00 O ATOM 129 CG2 THR A 8 9.930 8.312 -5.397 1.00 0.00 C ATOM 0 H THR A 8 7.331 6.575 -3.521 1.00 0.00 H new ATOM 0 HA THR A 8 7.461 7.536 -6.270 1.00 0.00 H new ATOM 0 HB THR A 8 9.725 6.550 -6.580 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.036 6.525 -3.743 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.019 8.313 -5.446 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.531 8.957 -6.180 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.610 8.683 -4.423 1.00 0.00 H new ATOM 137 N LEU A 9 6.489 4.920 -5.052 1.00 0.00 N ATOM 138 CA LEU A 9 5.975 3.566 -5.250 1.00 0.00 C ATOM 139 C LEU A 9 4.487 3.488 -4.923 1.00 0.00 C ATOM 140 O LEU A 9 3.934 2.403 -4.768 1.00 0.00 O ATOM 141 CB LEU A 9 6.751 2.570 -4.389 1.00 0.00 C ATOM 142 CG LEU A 9 8.249 2.483 -4.684 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.944 1.636 -3.633 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.489 1.913 -6.074 1.00 0.00 C ATOM 0 H LEU A 9 6.073 5.419 -4.266 1.00 0.00 H new ATOM 0 HA LEU A 9 6.108 3.309 -6.301 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.618 2.839 -3.341 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.313 1.581 -4.522 1.00 0.00 H new ATOM 0 HG LEU A 9 8.667 3.489 -4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.010 1.582 -3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.800 2.085 -2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.522 0.631 -3.638 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.561 1.859 -6.265 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.058 0.914 -6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.020 2.557 -6.817 1.00 0.00 H new ATOM 156 N LEU A 10 3.859 4.650 -4.805 1.00 0.00 N ATOM 157 CA LEU A 10 2.434 4.745 -4.505 1.00 0.00 C ATOM 158 C LEU A 10 1.634 3.709 -5.288 1.00 0.00 C ATOM 159 O LEU A 10 1.126 2.744 -4.718 1.00 0.00 O ATOM 160 CB LEU A 10 1.922 6.152 -4.830 1.00 0.00 C ATOM 161 CG LEU A 10 2.543 7.283 -4.002 1.00 0.00 C ATOM 162 CD1 LEU A 10 3.996 7.513 -4.393 1.00 0.00 C ATOM 163 CD2 LEU A 10 1.739 8.565 -4.168 1.00 0.00 C ATOM 0 H LEU A 10 4.321 5.553 -4.914 1.00 0.00 H new ATOM 0 HA LEU A 10 2.299 4.546 -3.442 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.107 6.353 -5.885 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.842 6.170 -4.686 1.00 0.00 H new ATOM 0 HG LEU A 10 2.518 6.987 -2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.412 8.320 -3.790 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.568 6.601 -4.222 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.051 7.783 -5.448 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.193 9.358 -3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.732 8.857 -5.218 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.716 8.399 -3.831 1.00 0.00 H new ATOM 175 N SER A 11 1.526 3.915 -6.596 1.00 0.00 N ATOM 176 CA SER A 11 0.795 2.992 -7.458 1.00 0.00 C ATOM 177 C SER A 11 1.518 1.652 -7.537 1.00 0.00 C ATOM 178 O SER A 11 0.986 0.673 -8.059 1.00 0.00 O ATOM 179 CB SER A 11 0.636 3.585 -8.859 1.00 0.00 C ATOM 180 OG SER A 11 -0.071 4.812 -8.817 1.00 0.00 O ATOM 0 H SER A 11 1.935 4.713 -7.083 1.00 0.00 H new ATOM 0 HA SER A 11 -0.194 2.832 -7.030 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.618 3.743 -9.304 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.107 2.878 -9.498 1.00 0.00 H new ATOM 0 HG SER A 11 -0.158 5.171 -9.725 1.00 0.00 H new ATOM 186 N ARG A 12 2.738 1.624 -7.010 1.00 0.00 N ATOM 187 CA ARG A 12 3.553 0.416 -7.007 1.00 0.00 C ATOM 188 C ARG A 12 3.489 -0.275 -5.649 1.00 0.00 C ATOM 189 O ARG A 12 4.249 -1.203 -5.372 1.00 0.00 O ATOM 190 CB ARG A 12 5.002 0.770 -7.346 1.00 0.00 C ATOM 191 CG ARG A 12 5.168 1.408 -8.716 1.00 0.00 C ATOM 192 CD ARG A 12 6.580 1.935 -8.918 1.00 0.00 C ATOM 193 NE ARG A 12 6.748 2.561 -10.227 1.00 0.00 N ATOM 194 CZ ARG A 12 7.852 3.198 -10.603 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.884 3.293 -9.775 1.00 0.00 N ATOM 196 NH2 ARG A 12 7.927 3.742 -11.811 1.00 0.00 N ATOM 0 H ARG A 12 3.186 2.431 -6.577 1.00 0.00 H new ATOM 0 HA ARG A 12 3.163 -0.269 -7.759 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.388 1.452 -6.588 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.609 -0.134 -7.300 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.938 0.676 -9.490 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.454 2.224 -8.827 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.812 2.659 -8.137 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.291 1.116 -8.814 1.00 0.00 H new ATOM 0 HE ARG A 12 5.975 2.506 -10.890 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.832 2.876 -8.846 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.729 3.783 -10.068 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.137 3.671 -12.452 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.775 4.231 -12.098 1.00 0.00 H new ATOM 210 N VAL A 13 2.571 0.189 -4.810 1.00 0.00 N ATOM 211 CA VAL A 13 2.391 -0.357 -3.475 1.00 0.00 C ATOM 212 C VAL A 13 0.918 -0.345 -3.083 1.00 0.00 C ATOM 213 O VAL A 13 0.373 0.699 -2.725 1.00 0.00 O ATOM 214 CB VAL A 13 3.194 0.448 -2.433 1.00 0.00 C ATOM 215 CG1 VAL A 13 2.874 -0.020 -1.025 1.00 0.00 C ATOM 216 CG2 VAL A 13 4.685 0.339 -2.710 1.00 0.00 C ATOM 0 H VAL A 13 1.933 0.952 -5.037 1.00 0.00 H new ATOM 0 HA VAL A 13 2.756 -1.384 -3.491 1.00 0.00 H new ATOM 0 HB VAL A 13 2.905 1.496 -2.514 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.452 0.562 -0.308 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.810 0.116 -0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.129 -1.075 -0.925 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.236 0.913 -1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.989 -0.707 -2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.900 0.732 -3.703 1.00 0.00 H new ATOM 226 N ASN A 14 0.281 -1.508 -3.166 1.00 0.00 N ATOM 227 CA ASN A 14 -1.130 -1.638 -2.813 1.00 0.00 C ATOM 228 C ASN A 14 -1.418 -0.999 -1.456 1.00 0.00 C ATOM 229 O ASN A 14 -1.220 -1.616 -0.410 1.00 0.00 O ATOM 230 CB ASN A 14 -1.545 -3.112 -2.801 1.00 0.00 C ATOM 231 CG ASN A 14 -0.456 -4.031 -2.270 1.00 0.00 C ATOM 232 OD1 ASN A 14 0.392 -3.511 -1.391 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 -0.379 -5.199 -2.652 1.00 0.00 N flip ATOM 0 H ASN A 14 0.719 -2.376 -3.475 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.715 -1.113 -3.568 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.440 -3.227 -2.189 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.809 -3.418 -3.813 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.051 -5.559 -3.329 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.357 -5.806 -2.291 1.00 0.00 H new ATOM 240 N ARG A 15 -1.886 0.245 -1.486 1.00 0.00 N ATOM 241 CA ARG A 15 -2.197 0.978 -0.265 1.00 0.00 C ATOM 242 C ARG A 15 -3.201 0.213 0.592 1.00 0.00 C ATOM 243 O ARG A 15 -2.905 -0.165 1.726 1.00 0.00 O ATOM 244 CB ARG A 15 -2.751 2.364 -0.605 1.00 0.00 C ATOM 245 CG ARG A 15 -2.998 3.240 0.613 1.00 0.00 C ATOM 246 CD ARG A 15 -1.700 3.592 1.324 1.00 0.00 C ATOM 247 NE ARG A 15 -1.925 4.453 2.481 1.00 0.00 N ATOM 248 CZ ARG A 15 -0.947 5.048 3.158 1.00 0.00 C ATOM 249 NH1 ARG A 15 0.317 4.874 2.795 1.00 0.00 N ATOM 250 NH2 ARG A 15 -1.233 5.816 4.200 1.00 0.00 N ATOM 0 H ARG A 15 -2.058 0.767 -2.345 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.275 1.091 0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.053 2.871 -1.271 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.686 2.247 -1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.505 4.155 0.307 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.663 2.723 1.304 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.203 2.677 1.645 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.028 4.092 0.626 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.886 4.607 2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.541 4.283 1.995 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.065 5.332 3.316 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.204 5.951 4.483 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.482 6.272 4.719 1.00 0.00 H new ATOM 264 N HIS A 16 -4.390 -0.012 0.042 1.00 0.00 N ATOM 265 CA HIS A 16 -5.440 -0.732 0.754 1.00 0.00 C ATOM 266 C HIS A 16 -5.187 -2.236 0.722 1.00 0.00 C ATOM 267 O HIS A 16 -5.062 -2.830 -0.349 1.00 0.00 O ATOM 268 CB HIS A 16 -6.807 -0.419 0.144 1.00 0.00 C ATOM 269 CG HIS A 16 -7.167 1.033 0.195 1.00 0.00 C ATOM 270 ND1 HIS A 16 -7.061 1.874 -0.893 1.00 0.00 N ATOM 271 CD2 HIS A 16 -7.640 1.793 1.212 1.00 0.00 C ATOM 272 CE1 HIS A 16 -7.451 3.089 -0.548 1.00 0.00 C ATOM 273 NE2 HIS A 16 -7.807 3.066 0.722 1.00 0.00 N ATOM 0 H HIS A 16 -4.651 0.294 -0.895 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.431 -0.403 1.793 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.817 -0.751 -0.894 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.570 -0.993 0.670 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.847 1.461 2.219 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.474 3.953 -1.195 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -8.151 3.865 1.255 1.00 0.00 H new ATOM 282 N SER A 17 -5.115 -2.845 1.901 1.00 0.00 N ATOM 283 CA SER A 17 -4.879 -4.280 2.008 1.00 0.00 C ATOM 284 C SER A 17 -6.173 -5.022 2.325 1.00 0.00 C ATOM 285 O SER A 17 -6.631 -5.853 1.541 1.00 0.00 O ATOM 286 CB SER A 17 -3.835 -4.566 3.089 1.00 0.00 C ATOM 287 OG SER A 17 -3.595 -5.959 3.210 1.00 0.00 O ATOM 0 H SER A 17 -5.217 -2.367 2.796 1.00 0.00 H new ATOM 0 HA SER A 17 -4.505 -4.635 1.048 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.905 -4.053 2.845 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.177 -4.168 4.044 1.00 0.00 H new ATOM 0 HG SER A 17 -2.923 -6.116 3.906 1.00 0.00 H new ATOM 293 N THR A 18 -6.757 -4.715 3.480 1.00 0.00 N ATOM 294 CA THR A 18 -7.999 -5.352 3.902 1.00 0.00 C ATOM 295 C THR A 18 -9.070 -4.312 4.216 1.00 0.00 C ATOM 296 O THR A 18 -8.766 -3.141 4.440 1.00 0.00 O ATOM 297 CB THR A 18 -7.782 -6.241 5.140 1.00 0.00 C ATOM 298 OG1 THR A 18 -9.022 -6.836 5.541 1.00 0.00 O ATOM 299 CG2 THR A 18 -7.207 -5.433 6.294 1.00 0.00 C ATOM 0 H THR A 18 -6.390 -4.029 4.140 1.00 0.00 H new ATOM 0 HA THR A 18 -8.334 -5.975 3.072 1.00 0.00 H new ATOM 0 HB THR A 18 -7.072 -7.024 4.875 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.874 -7.401 6.328 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.063 -6.083 7.157 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.249 -5.006 5.997 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.897 -4.631 6.556 1.00 0.00 H new ATOM 307 N ALA A 19 -10.325 -4.750 4.230 1.00 0.00 N ATOM 308 CA ALA A 19 -11.443 -3.858 4.516 1.00 0.00 C ATOM 309 C ALA A 19 -12.409 -4.489 5.512 1.00 0.00 C ATOM 310 O ALA A 19 -12.360 -5.694 5.761 1.00 0.00 O ATOM 311 CB ALA A 19 -12.170 -3.495 3.230 1.00 0.00 C ATOM 0 H ALA A 19 -10.593 -5.717 4.047 1.00 0.00 H new ATOM 0 HA ALA A 19 -11.044 -2.948 4.965 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.002 -2.829 3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.480 -2.994 2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.550 -4.401 2.758 1.00 0.00 H new ATOM 317 N ILE A 20 -13.286 -3.668 6.080 1.00 0.00 N ATOM 318 CA ILE A 20 -14.266 -4.145 7.048 1.00 0.00 C ATOM 319 C ILE A 20 -15.641 -3.543 6.769 1.00 0.00 C ATOM 320 O ILE A 20 -16.537 -3.579 7.613 1.00 0.00 O ATOM 321 CB ILE A 20 -13.830 -3.808 8.492 1.00 0.00 C ATOM 322 CG1 ILE A 20 -14.651 -4.613 9.506 1.00 0.00 C ATOM 323 CG2 ILE A 20 -13.966 -2.313 8.755 1.00 0.00 C ATOM 324 CD1 ILE A 20 -14.169 -4.464 10.933 1.00 0.00 C ATOM 0 H ILE A 20 -13.338 -2.668 5.886 1.00 0.00 H new ATOM 0 HA ILE A 20 -14.328 -5.229 6.947 1.00 0.00 H new ATOM 0 HB ILE A 20 -12.782 -4.083 8.608 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -15.693 -4.298 9.449 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -14.621 -5.667 9.230 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -13.655 -2.093 9.776 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -13.336 -1.762 8.057 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -15.005 -2.013 8.620 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -14.797 -5.062 11.594 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -13.137 -4.807 11.006 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -14.225 -3.416 11.229 1.00 0.00 H new ATOM 336 N GLY A 21 -15.801 -2.998 5.569 1.00 0.00 N ATOM 337 CA GLY A 21 -17.064 -2.393 5.188 1.00 0.00 C ATOM 338 C GLY A 21 -17.262 -1.024 5.809 1.00 0.00 C ATOM 339 O GLY A 21 -16.567 -0.070 5.457 1.00 0.00 O ATOM 0 H GLY A 21 -15.077 -2.964 4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.109 -2.306 4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -17.882 -3.047 5.489 1.00 0.00 H new ATOM 343 N ARG A 22 -18.210 -0.928 6.735 1.00 0.00 N ATOM 344 CA ARG A 22 -18.499 0.334 7.408 1.00 0.00 C ATOM 345 C ARG A 22 -17.915 0.346 8.817 1.00 0.00 C ATOM 346 O ARG A 22 -18.610 -0.107 9.749 1.00 0.00 O ATOM 347 CB ARG A 22 -20.009 0.571 7.466 1.00 0.00 C ATOM 348 CG ARG A 22 -20.668 0.639 6.098 1.00 0.00 C ATOM 349 CD ARG A 22 -22.163 0.885 6.210 1.00 0.00 C ATOM 350 NE ARG A 22 -22.462 2.143 6.889 1.00 0.00 N ATOM 351 CZ ARG A 22 -23.694 2.607 7.077 1.00 0.00 C ATOM 352 NH1 ARG A 22 -24.739 1.918 6.637 1.00 0.00 N ATOM 353 NH2 ARG A 22 -23.882 3.760 7.704 1.00 0.00 N ATOM 354 OXT ARG A 22 -16.765 0.808 8.975 1.00 0.00 O ATOM 0 H ARG A 22 -18.792 -1.709 7.037 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.034 1.137 6.836 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -20.472 -0.229 8.043 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -20.202 1.502 7.999 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.210 1.436 5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.491 -0.293 5.561 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -22.604 0.898 5.213 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -22.626 0.061 6.753 1.00 0.00 H new ATOM 0 HE ARG A 22 -21.681 2.698 7.239 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -24.598 1.031 6.154 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -25.683 2.275 6.782 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -23.081 4.293 8.043 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -24.828 4.114 7.847 1.00 0.00 H new TER 368 ARG A 22