USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 168 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 Set 1.1: A 10 ASN : amide:sc= 0.419 K(o=0.87,f=-0.96) USER MOD Set 1.2: A 17 THR OG1 : rot -110:sc= 0.452 USER MOD Set 2.1: A 1 GLN : amide:sc= -0.175 K(o=-0.18,f=-0.7) USER MOD Set 2.2: A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLN N :NH3+ -179:sc= -0.857 (180deg=-0.863) USER MOD Single : A 4 GLN : amide:sc= -3.47! C(o=-3.5!,f=-6!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 0.878 -5.106 -4.338 1.00 0.00 N ATOM 2 CA GLN A 1 2.241 -4.654 -4.088 1.00 0.00 C ATOM 3 C GLN A 1 2.286 -3.133 -3.985 1.00 0.00 C ATOM 4 O GLN A 1 3.332 -2.515 -4.189 1.00 0.00 O ATOM 5 CB GLN A 1 3.160 -5.122 -5.218 1.00 0.00 C ATOM 6 CG GLN A 1 3.257 -6.648 -5.195 1.00 0.00 C ATOM 7 CD GLN A 1 4.161 -7.132 -6.322 1.00 0.00 C ATOM 8 OE1 GLN A 1 5.217 -6.546 -6.568 1.00 0.00 O ATOM 9 NE2 GLN A 1 3.809 -8.171 -7.029 1.00 0.00 N ATOM 0 H1 GLN A 1 0.860 -6.145 -4.389 1.00 0.00 H new ATOM 0 H2 GLN A 1 0.259 -4.787 -3.566 1.00 0.00 H new ATOM 0 H3 GLN A 1 0.540 -4.710 -5.238 1.00 0.00 H new ATOM 0 HA GLN A 1 2.582 -5.081 -3.145 1.00 0.00 H new ATOM 0 HB2 GLN A 1 2.772 -4.786 -6.180 1.00 0.00 H new ATOM 0 HB3 GLN A 1 4.150 -4.682 -5.102 1.00 0.00 H new ATOM 0 HG2 GLN A 1 3.650 -6.981 -4.234 1.00 0.00 H new ATOM 0 HG3 GLN A 1 2.264 -7.085 -5.302 1.00 0.00 H new ATOM 0 HE21 GLN A 1 2.935 -8.655 -6.824 1.00 0.00 H new ATOM 0 HE22 GLN A 1 4.408 -8.499 -7.786 1.00 0.00 H new ATOM 18 N TRP A 2 1.143 -2.542 -3.665 1.00 0.00 N ATOM 19 CA TRP A 2 1.048 -1.092 -3.534 1.00 0.00 C ATOM 20 C TRP A 2 1.788 -0.607 -2.290 1.00 0.00 C ATOM 21 O TRP A 2 1.637 -1.173 -1.208 1.00 0.00 O ATOM 22 CB TRP A 2 -0.422 -0.672 -3.449 1.00 0.00 C ATOM 23 CG TRP A 2 -0.507 0.811 -3.287 1.00 0.00 C ATOM 24 CD1 TRP A 2 -0.520 1.707 -4.300 1.00 0.00 C ATOM 25 CD2 TRP A 2 -0.588 1.585 -2.055 1.00 0.00 C ATOM 26 NE1 TRP A 2 -0.605 2.982 -3.769 1.00 0.00 N ATOM 27 CE2 TRP A 2 -0.651 2.959 -2.389 1.00 0.00 C ATOM 28 CE3 TRP A 2 -0.615 1.232 -0.693 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -0.735 3.946 -1.407 1.00 0.00 C ATOM 30 CZ3 TRP A 2 -0.700 2.223 0.297 1.00 0.00 C ATOM 31 CH2 TRP A 2 -0.761 3.578 -0.059 1.00 0.00 C ATOM 0 H TRP A 2 0.270 -3.041 -3.492 1.00 0.00 H new ATOM 0 HA TRP A 2 1.509 -0.640 -4.412 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.952 -0.981 -4.350 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.905 -1.169 -2.608 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.472 1.467 -5.352 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.631 3.835 -4.328 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.570 0.191 -0.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.780 4.988 -1.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.719 1.940 1.339 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.828 4.336 0.707 1.00 0.00 H new ATOM 42 N CYS A 3 2.581 0.450 -2.457 1.00 0.00 N ATOM 43 CA CYS A 3 3.339 1.017 -1.346 1.00 0.00 C ATOM 44 C CYS A 3 2.907 2.457 -1.088 1.00 0.00 C ATOM 45 O CYS A 3 2.533 3.180 -2.011 1.00 0.00 O ATOM 46 CB CYS A 3 4.840 0.998 -1.652 1.00 0.00 C ATOM 47 SG CYS A 3 5.415 -0.708 -1.850 1.00 0.00 S ATOM 0 H CYS A 3 2.714 0.929 -3.348 1.00 0.00 H new ATOM 0 HA CYS A 3 3.141 0.411 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.041 1.565 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.389 1.484 -0.845 1.00 0.00 H new ATOM 52 N GLN A 4 2.976 2.867 0.171 1.00 0.00 N ATOM 53 CA GLN A 4 2.614 4.223 0.553 1.00 0.00 C ATOM 54 C GLN A 4 3.700 5.191 0.097 1.00 0.00 C ATOM 55 O GLN A 4 4.836 4.788 -0.131 1.00 0.00 O ATOM 56 CB GLN A 4 2.440 4.309 2.076 1.00 0.00 C ATOM 57 CG GLN A 4 3.243 3.199 2.761 1.00 0.00 C ATOM 58 CD GLN A 4 2.493 1.872 2.669 1.00 0.00 C ATOM 59 OE1 GLN A 4 1.264 1.857 2.607 1.00 0.00 O ATOM 60 NE2 GLN A 4 3.164 0.754 2.659 1.00 0.00 N ATOM 0 H GLN A 4 3.280 2.278 0.946 1.00 0.00 H new ATOM 0 HA GLN A 4 1.672 4.491 0.075 1.00 0.00 H new ATOM 0 HB2 GLN A 4 2.773 5.283 2.433 1.00 0.00 H new ATOM 0 HB3 GLN A 4 1.385 4.218 2.335 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.222 3.105 2.291 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.415 3.456 3.806 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.183 0.770 2.711 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.670 -0.137 2.600 1.00 0.00 H new ATOM 69 N PRO A 5 3.386 6.449 -0.043 1.00 0.00 N ATOM 70 CA PRO A 5 4.388 7.460 -0.481 1.00 0.00 C ATOM 71 C PRO A 5 5.539 7.558 0.515 1.00 0.00 C ATOM 72 O PRO A 5 5.334 7.485 1.727 1.00 0.00 O ATOM 73 CB PRO A 5 3.592 8.769 -0.553 1.00 0.00 C ATOM 74 CG PRO A 5 2.363 8.539 0.266 1.00 0.00 C ATOM 75 CD PRO A 5 2.062 7.046 0.182 1.00 0.00 C ATOM 0 HA PRO A 5 4.851 7.207 -1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.174 9.603 -0.161 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.336 9.016 -1.583 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.522 8.845 1.300 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.527 9.126 -0.115 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.604 6.675 1.099 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.374 6.819 -0.633 1.00 0.00 H new ATOM 83 N GLY A 6 6.752 7.701 -0.007 1.00 0.00 N ATOM 84 CA GLY A 6 7.934 7.780 0.843 1.00 0.00 C ATOM 85 C GLY A 6 8.523 6.389 1.064 1.00 0.00 C ATOM 86 O GLY A 6 9.613 6.245 1.615 1.00 0.00 O ATOM 0 H GLY A 6 6.942 7.764 -1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.679 8.428 0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.671 8.227 1.802 1.00 0.00 H new ATOM 90 N TYR A 7 7.791 5.369 0.616 1.00 0.00 N ATOM 91 CA TYR A 7 8.239 3.983 0.753 1.00 0.00 C ATOM 92 C TYR A 7 8.517 3.375 -0.619 1.00 0.00 C ATOM 93 O TYR A 7 7.790 3.633 -1.579 1.00 0.00 O ATOM 94 CB TYR A 7 7.170 3.149 1.468 1.00 0.00 C ATOM 95 CG TYR A 7 7.119 3.519 2.933 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.520 4.718 3.337 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.661 2.650 3.887 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.467 5.048 4.697 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.609 2.979 5.245 1.00 0.00 C ATOM 100 CZ TYR A 7 7.014 4.180 5.651 1.00 0.00 C ATOM 101 OH TYR A 7 6.962 4.506 6.991 1.00 0.00 O ATOM 0 H TYR A 7 6.887 5.476 0.156 1.00 0.00 H new ATOM 0 HA TYR A 7 9.157 3.978 1.341 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.197 3.319 1.008 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.393 2.088 1.360 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.099 5.387 2.601 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.120 1.724 3.574 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.004 5.972 5.011 1.00 0.00 H new ATOM 0 HE2 TYR A 7 8.027 2.308 5.980 1.00 0.00 H new ATOM 0 HH TYR A 7 7.385 3.796 7.517 1.00 0.00 H new ATOM 111 N ALA A 8 9.563 2.559 -0.696 1.00 0.00 N ATOM 112 CA ALA A 8 9.928 1.905 -1.948 1.00 0.00 C ATOM 113 C ALA A 8 9.651 0.408 -1.857 1.00 0.00 C ATOM 114 O ALA A 8 10.013 -0.240 -0.876 1.00 0.00 O ATOM 115 CB ALA A 8 11.411 2.132 -2.246 1.00 0.00 C ATOM 0 H ALA A 8 10.172 2.335 0.091 1.00 0.00 H new ATOM 0 HA ALA A 8 9.330 2.333 -2.752 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.673 1.640 -3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.606 3.201 -2.331 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.012 1.717 -1.437 1.00 0.00 H new ATOM 121 N TYR A 9 8.999 -0.134 -2.880 1.00 0.00 N ATOM 122 CA TYR A 9 8.674 -1.555 -2.895 1.00 0.00 C ATOM 123 C TYR A 9 9.938 -2.404 -2.923 1.00 0.00 C ATOM 124 O TYR A 9 10.834 -2.170 -3.736 1.00 0.00 O ATOM 125 CB TYR A 9 7.821 -1.890 -4.116 1.00 0.00 C ATOM 126 CG TYR A 9 7.525 -3.372 -4.124 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.533 -3.890 -3.283 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.241 -4.230 -4.973 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.254 -5.261 -3.291 1.00 0.00 C ATOM 130 CE2 TYR A 9 7.960 -5.601 -4.978 1.00 0.00 C ATOM 131 CZ TYR A 9 6.967 -6.117 -4.138 1.00 0.00 C ATOM 132 OH TYR A 9 6.691 -7.468 -4.146 1.00 0.00 O ATOM 0 H TYR A 9 8.688 0.383 -3.702 1.00 0.00 H new ATOM 0 HA TYR A 9 8.117 -1.778 -1.985 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.891 -1.321 -4.092 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.345 -1.607 -5.029 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.983 -3.231 -2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.008 -3.833 -5.622 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.487 -5.659 -2.643 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.510 -6.262 -5.631 1.00 0.00 H new ATOM 0 HH TYR A 9 7.275 -7.917 -4.792 1.00 0.00 H new ATOM 142 N ASN A 10 9.992 -3.400 -2.045 1.00 0.00 N ATOM 143 CA ASN A 10 11.136 -4.298 -1.987 1.00 0.00 C ATOM 144 C ASN A 10 10.723 -5.707 -2.426 1.00 0.00 C ATOM 145 O ASN A 10 9.933 -6.353 -1.740 1.00 0.00 O ATOM 146 CB ASN A 10 11.681 -4.369 -0.564 1.00 0.00 C ATOM 147 CG ASN A 10 12.950 -3.542 -0.457 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.903 -2.311 -0.509 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.093 -4.151 -0.323 1.00 0.00 N ATOM 0 H ASN A 10 9.258 -3.604 -1.366 1.00 0.00 H new ATOM 0 HA ASN A 10 11.906 -3.913 -2.656 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.935 -4.000 0.140 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.887 -5.405 -0.295 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.955 -3.610 -0.260 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.126 -5.170 -0.280 1.00 0.00 H new ATOM 156 N PRO A 11 11.218 -6.208 -3.538 1.00 0.00 N ATOM 157 CA PRO A 11 10.840 -7.567 -4.007 1.00 0.00 C ATOM 158 C PRO A 11 11.491 -8.654 -3.160 1.00 0.00 C ATOM 159 O PRO A 11 10.912 -9.719 -2.941 1.00 0.00 O ATOM 160 CB PRO A 11 11.320 -7.607 -5.459 1.00 0.00 C ATOM 161 CG PRO A 11 12.409 -6.592 -5.559 1.00 0.00 C ATOM 162 CD PRO A 11 12.182 -5.562 -4.449 1.00 0.00 C ATOM 0 HA PRO A 11 9.770 -7.755 -3.923 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.686 -8.599 -5.722 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.506 -7.375 -6.146 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.385 -7.065 -5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.396 -6.111 -6.537 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.113 -5.320 -3.936 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.786 -4.628 -4.849 1.00 0.00 H new ATOM 170 N VAL A 12 12.695 -8.368 -2.671 1.00 0.00 N ATOM 171 CA VAL A 12 13.414 -9.317 -1.834 1.00 0.00 C ATOM 172 C VAL A 12 12.662 -9.555 -0.527 1.00 0.00 C ATOM 173 O VAL A 12 12.493 -10.695 -0.095 1.00 0.00 O ATOM 174 CB VAL A 12 14.815 -8.785 -1.529 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.483 -9.674 -0.477 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.653 -8.797 -2.809 1.00 0.00 C ATOM 0 H VAL A 12 13.189 -7.492 -2.840 1.00 0.00 H new ATOM 0 HA VAL A 12 13.493 -10.262 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 12 14.741 -7.766 -1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.481 -9.294 -0.260 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.887 -9.669 0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.557 -10.693 -0.856 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.652 -8.418 -2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.725 -9.817 -3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.179 -8.165 -3.560 1.00 0.00 H new ATOM 186 N LEU A 13 12.213 -8.468 0.097 1.00 0.00 N ATOM 187 CA LEU A 13 11.481 -8.568 1.355 1.00 0.00 C ATOM 188 C LEU A 13 10.016 -8.906 1.090 1.00 0.00 C ATOM 189 O LEU A 13 9.345 -9.508 1.929 1.00 0.00 O ATOM 190 CB LEU A 13 11.562 -7.244 2.120 1.00 0.00 C ATOM 191 CG LEU A 13 13.026 -6.873 2.378 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.090 -5.533 3.112 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.694 -7.954 3.234 1.00 0.00 C ATOM 0 H LEU A 13 12.342 -7.516 -0.245 1.00 0.00 H new ATOM 0 HA LEU A 13 11.932 -9.361 1.952 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.074 -6.454 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.028 -7.329 3.066 1.00 0.00 H new ATOM 0 HG LEU A 13 13.549 -6.795 1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.131 -5.268 3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.622 -4.761 2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.563 -5.613 4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.735 -7.684 3.414 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.171 -8.038 4.187 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.652 -8.910 2.711 1.00 0.00 H new ATOM 205 N GLY A 14 9.528 -8.515 -0.084 1.00 0.00 N ATOM 206 CA GLY A 14 8.142 -8.780 -0.455 1.00 0.00 C ATOM 207 C GLY A 14 7.199 -7.732 0.133 1.00 0.00 C ATOM 208 O GLY A 14 5.982 -7.823 -0.029 1.00 0.00 O ATOM 0 H GLY A 14 10.068 -8.016 -0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.049 -8.787 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.852 -9.770 -0.104 1.00 0.00 H new ATOM 212 N ILE A 15 7.767 -6.738 0.815 1.00 0.00 N ATOM 213 CA ILE A 15 6.963 -5.679 1.424 1.00 0.00 C ATOM 214 C ILE A 15 7.551 -4.306 1.108 1.00 0.00 C ATOM 215 O ILE A 15 8.628 -4.200 0.520 1.00 0.00 O ATOM 216 CB ILE A 15 6.871 -5.881 2.941 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.263 -6.149 3.533 1.00 0.00 C ATOM 218 CG2 ILE A 15 5.966 -7.078 3.234 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.135 -4.892 3.441 1.00 0.00 C ATOM 0 H ILE A 15 8.772 -6.644 0.959 1.00 0.00 H new ATOM 0 HA ILE A 15 5.959 -5.729 1.004 1.00 0.00 H new ATOM 0 HB ILE A 15 6.461 -4.977 3.392 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.169 -6.458 4.574 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.740 -6.970 2.998 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.897 -7.227 4.312 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.972 -6.890 2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.384 -7.972 2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.118 -5.099 3.865 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.244 -4.601 2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.664 -4.081 3.996 1.00 0.00 H new ATOM 231 N CYS A 16 6.832 -3.255 1.494 1.00 0.00 N ATOM 232 CA CYS A 16 7.287 -1.890 1.239 1.00 0.00 C ATOM 233 C CYS A 16 8.183 -1.413 2.385 1.00 0.00 C ATOM 234 O CYS A 16 7.875 -1.644 3.554 1.00 0.00 O ATOM 235 CB CYS A 16 6.076 -0.960 1.115 1.00 0.00 C ATOM 236 SG CYS A 16 4.919 -1.620 -0.117 1.00 0.00 S ATOM 0 H CYS A 16 5.938 -3.320 1.981 1.00 0.00 H new ATOM 0 HA CYS A 16 7.857 -1.873 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.579 -0.865 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.401 0.039 0.824 1.00 0.00 H new ATOM 241 N THR A 17 9.291 -0.750 2.045 1.00 0.00 N ATOM 242 CA THR A 17 10.219 -0.252 3.064 1.00 0.00 C ATOM 243 C THR A 17 10.528 1.223 2.856 1.00 0.00 C ATOM 244 O THR A 17 10.444 1.744 1.746 1.00 0.00 O ATOM 245 CB THR A 17 11.524 -1.049 3.024 1.00 0.00 C ATOM 246 OG1 THR A 17 12.130 -0.898 1.747 1.00 0.00 O ATOM 247 CG2 THR A 17 11.234 -2.526 3.283 1.00 0.00 C ATOM 0 H THR A 17 9.566 -0.547 1.084 1.00 0.00 H new ATOM 0 HA THR A 17 9.740 -0.375 4.035 1.00 0.00 H new ATOM 0 HB THR A 17 12.200 -0.677 3.794 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.078 -1.746 1.258 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.166 -3.090 3.254 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.772 -2.640 4.264 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.557 -2.904 2.517 1.00 0.00 H new ATOM 255 N ILE A 18 10.888 1.884 3.947 1.00 0.00 N ATOM 256 CA ILE A 18 11.213 3.299 3.915 1.00 0.00 C ATOM 257 C ILE A 18 12.566 3.521 3.242 1.00 0.00 C ATOM 258 O ILE A 18 13.500 2.740 3.423 1.00 0.00 O ATOM 259 CB ILE A 18 11.220 3.834 5.354 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.647 5.261 5.400 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.637 3.806 5.931 1.00 0.00 C ATOM 262 CD1 ILE A 18 11.441 6.208 4.495 1.00 0.00 C ATOM 0 H ILE A 18 10.962 1.457 4.871 1.00 0.00 H new ATOM 0 HA ILE A 18 10.465 3.838 3.333 1.00 0.00 H new ATOM 0 HB ILE A 18 10.588 3.189 5.964 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.603 5.246 5.088 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.668 5.631 6.425 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.622 4.189 6.951 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.009 2.781 5.933 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.291 4.428 5.320 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.012 7.208 4.549 1.00 0.00 H new ATOM 0 HD12 ILE A 18 12.480 6.241 4.824 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.398 5.850 3.466 1.00 0.00 H new ATOM 274 N THR A 19 12.663 4.591 2.463 1.00 0.00 N ATOM 275 CA THR A 19 13.901 4.911 1.766 1.00 0.00 C ATOM 276 C THR A 19 14.093 6.423 1.698 1.00 0.00 C ATOM 277 O THR A 19 13.123 7.180 1.659 1.00 0.00 O ATOM 278 CB THR A 19 13.871 4.336 0.349 1.00 0.00 C ATOM 279 OG1 THR A 19 15.124 4.562 -0.280 1.00 0.00 O ATOM 280 CG2 THR A 19 12.762 5.015 -0.457 1.00 0.00 C ATOM 0 H THR A 19 11.902 5.250 2.299 1.00 0.00 H new ATOM 0 HA THR A 19 14.732 4.469 2.316 1.00 0.00 H new ATOM 0 HB THR A 19 13.677 3.264 0.396 1.00 0.00 H new ATOM 0 HG1 THR A 19 15.106 4.192 -1.187 1.00 0.00 H new ATOM 0 HG21 THR A 19 12.742 4.604 -1.466 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.801 4.838 0.026 1.00 0.00 H new ATOM 0 HG23 THR A 19 12.952 6.087 -0.505 1.00 0.00 H new ATOM 288 N LEU A 20 15.349 6.858 1.691 1.00 0.00 N ATOM 289 CA LEU A 20 15.650 8.282 1.632 1.00 0.00 C ATOM 290 C LEU A 20 17.000 8.527 0.963 1.00 0.00 C ATOM 291 O LEU A 20 17.799 7.605 0.796 1.00 0.00 O ATOM 292 CB LEU A 20 15.642 8.880 3.044 1.00 0.00 C ATOM 293 CG LEU A 20 16.727 8.231 3.917 1.00 0.00 C ATOM 294 CD1 LEU A 20 16.767 8.935 5.274 1.00 0.00 C ATOM 295 CD2 LEU A 20 16.419 6.744 4.134 1.00 0.00 C ATOM 0 H LEU A 20 16.167 6.250 1.725 1.00 0.00 H new ATOM 0 HA LEU A 20 14.881 8.770 1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.808 9.956 2.989 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.664 8.731 3.501 1.00 0.00 H new ATOM 0 HG LEU A 20 17.689 8.326 3.414 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.535 8.479 5.898 1.00 0.00 H new ATOM 0 HD12 LEU A 20 16.997 9.991 5.130 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.798 8.838 5.763 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.197 6.298 4.754 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.455 6.641 4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 20 16.387 6.235 3.171 1.00 0.00 H new ATOM 307 N SER A 21 17.242 9.775 0.578 1.00 0.00 N ATOM 308 CA SER A 21 18.494 10.139 -0.078 1.00 0.00 C ATOM 309 C SER A 21 19.687 9.865 0.834 1.00 0.00 C ATOM 310 O SER A 21 20.710 9.343 0.389 1.00 0.00 O ATOM 311 CB SER A 21 18.470 11.619 -0.458 1.00 0.00 C ATOM 312 OG SER A 21 19.697 11.961 -1.089 1.00 0.00 O ATOM 0 H SER A 21 16.591 10.550 0.708 1.00 0.00 H new ATOM 0 HA SER A 21 18.598 9.531 -0.977 1.00 0.00 H new ATOM 0 HB2 SER A 21 17.634 11.821 -1.128 1.00 0.00 H new ATOM 0 HB3 SER A 21 18.321 12.232 0.431 1.00 0.00 H new ATOM 0 HG SER A 21 19.685 12.909 -1.336 1.00 0.00 H new ATOM 318 N ARG A 22 19.553 10.228 2.106 1.00 0.00 N ATOM 319 CA ARG A 22 20.631 10.023 3.069 1.00 0.00 C ATOM 320 C ARG A 22 21.904 10.719 2.598 1.00 0.00 C ATOM 321 O ARG A 22 22.541 10.199 1.698 1.00 0.00 O ATOM 322 CB ARG A 22 20.901 8.525 3.250 1.00 0.00 C ATOM 323 CG ARG A 22 22.005 8.323 4.291 1.00 0.00 C ATOM 324 CD ARG A 22 22.179 6.827 4.567 1.00 0.00 C ATOM 325 NE ARG A 22 23.265 6.613 5.518 1.00 0.00 N ATOM 326 CZ ARG A 22 23.070 6.749 6.826 1.00 0.00 C ATOM 327 NH1 ARG A 22 24.058 6.555 7.655 1.00 0.00 N ATOM 328 NH2 ARG A 22 21.890 7.073 7.280 1.00 0.00 N ATOM 329 OXT ARG A 22 22.223 11.762 3.145 1.00 0.00 O ATOM 0 H ARG A 22 18.715 10.663 2.492 1.00 0.00 H new ATOM 0 HA ARG A 22 20.325 10.450 4.024 1.00 0.00 H new ATOM 0 HB2 ARG A 22 19.990 8.017 3.568 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.198 8.082 2.300 1.00 0.00 H new ATOM 0 HG2 ARG A 22 22.942 8.749 3.931 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.751 8.847 5.213 1.00 0.00 H new ATOM 0 HD2 ARG A 22 21.252 6.413 4.963 1.00 0.00 H new ATOM 0 HD3 ARG A 22 22.392 6.300 3.637 1.00 0.00 H new ATOM 0 HE ARG A 22 24.190 6.355 5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 22 24.979 6.299 7.300 1.00 0.00 H new ATOM 0 HH12 ARG A 22 23.909 6.659 8.659 1.00 0.00 H new ATOM 0 HH21 ARG A 22 21.117 7.222 6.631 1.00 0.00 H new ATOM 0 HH22 ARG A 22 21.741 7.177 8.284 1.00 0.00 H new TER 343 ARG A 22