USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 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 Single : A 1 GLN : amide:sc= -0.383 K(o=-0.38,f=-1.3) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -3.73! C(o=-3.7!,f=-5.4!) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0207 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -53:sc= 0.756 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 0.674 -4.004 -5.738 1.00 0.00 N ATOM 2 CA GLN A 1 0.890 -3.709 -4.326 1.00 0.00 C ATOM 3 C GLN A 1 1.103 -2.213 -4.117 1.00 0.00 C ATOM 4 O GLN A 1 2.206 -1.700 -4.304 1.00 0.00 O ATOM 5 CB GLN A 1 2.109 -4.477 -3.812 1.00 0.00 C ATOM 6 CG GLN A 1 1.657 -5.793 -3.176 1.00 0.00 C ATOM 7 CD GLN A 1 0.953 -5.519 -1.850 1.00 0.00 C ATOM 8 OE1 GLN A 1 -0.260 -5.317 -1.820 1.00 0.00 O ATOM 9 NE2 GLN A 1 1.650 -5.501 -0.746 1.00 0.00 N ATOM 0 H1 GLN A 1 0.531 -5.027 -5.861 1.00 0.00 H new ATOM 0 H2 GLN A 1 -0.167 -3.494 -6.075 1.00 0.00 H new ATOM 0 H3 GLN A 1 1.504 -3.702 -6.287 1.00 0.00 H new ATOM 0 HA GLN A 1 0.005 -4.019 -3.770 1.00 0.00 H new ATOM 0 HB2 GLN A 1 2.798 -4.676 -4.633 1.00 0.00 H new ATOM 0 HB3 GLN A 1 2.649 -3.875 -3.081 1.00 0.00 H new ATOM 0 HG2 GLN A 1 0.984 -6.320 -3.852 1.00 0.00 H new ATOM 0 HG3 GLN A 1 2.518 -6.442 -3.013 1.00 0.00 H new ATOM 0 HE21 GLN A 1 2.656 -5.669 -0.775 1.00 0.00 H new ATOM 0 HE22 GLN A 1 1.189 -5.319 0.145 1.00 0.00 H new ATOM 18 N TRP A 2 0.039 -1.518 -3.730 1.00 0.00 N ATOM 19 CA TRP A 2 0.118 -0.082 -3.498 1.00 0.00 C ATOM 20 C TRP A 2 0.983 0.222 -2.279 1.00 0.00 C ATOM 21 O TRP A 2 0.776 -0.345 -1.206 1.00 0.00 O ATOM 22 CB TRP A 2 -1.286 0.487 -3.285 1.00 0.00 C ATOM 23 CG TRP A 2 -1.197 1.958 -3.033 1.00 0.00 C ATOM 24 CD1 TRP A 2 -1.175 2.913 -3.991 1.00 0.00 C ATOM 25 CD2 TRP A 2 -1.123 2.656 -1.757 1.00 0.00 C ATOM 26 NE1 TRP A 2 -1.091 4.153 -3.384 1.00 0.00 N ATOM 27 CE2 TRP A 2 -1.056 4.048 -2.007 1.00 0.00 C ATOM 28 CE3 TRP A 2 -1.108 2.222 -0.419 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -0.976 4.974 -0.968 1.00 0.00 C ATOM 30 CZ3 TRP A 2 -1.027 3.152 0.630 1.00 0.00 C ATOM 31 CH2 TRP A 2 -0.962 4.525 0.356 1.00 0.00 C ATOM 0 H TRP A 2 -0.883 -1.924 -3.571 1.00 0.00 H new ATOM 0 HA TRP A 2 0.573 0.383 -4.373 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.904 0.295 -4.162 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.766 -0.009 -2.441 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.216 2.736 -5.056 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.059 5.037 -3.891 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.159 1.166 -0.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.925 6.031 -1.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.015 2.807 1.653 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.901 5.236 1.167 1.00 0.00 H new ATOM 42 N CYS A 3 1.946 1.121 -2.458 1.00 0.00 N ATOM 43 CA CYS A 3 2.844 1.505 -1.370 1.00 0.00 C ATOM 44 C CYS A 3 2.760 3.008 -1.117 1.00 0.00 C ATOM 45 O CYS A 3 2.866 3.815 -2.040 1.00 0.00 O ATOM 46 CB CYS A 3 4.280 1.085 -1.716 1.00 0.00 C ATOM 47 SG CYS A 3 4.326 -0.724 -1.832 1.00 0.00 S ATOM 0 H CYS A 3 2.126 1.597 -3.342 1.00 0.00 H new ATOM 0 HA CYS A 3 2.541 0.995 -0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.591 1.535 -2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.974 1.435 -0.951 1.00 0.00 H new ATOM 52 N GLN A 4 2.561 3.366 0.147 1.00 0.00 N ATOM 53 CA GLN A 4 2.450 4.765 0.541 1.00 0.00 C ATOM 54 C GLN A 4 3.656 5.556 0.045 1.00 0.00 C ATOM 55 O GLN A 4 4.728 4.992 -0.153 1.00 0.00 O ATOM 56 CB GLN A 4 2.363 4.867 2.072 1.00 0.00 C ATOM 57 CG GLN A 4 3.325 3.865 2.723 1.00 0.00 C ATOM 58 CD GLN A 4 2.682 2.484 2.809 1.00 0.00 C ATOM 59 OE1 GLN A 4 1.461 2.369 2.913 1.00 0.00 O ATOM 60 NE2 GLN A 4 3.438 1.421 2.770 1.00 0.00 N ATOM 0 H GLN A 4 2.473 2.704 0.918 1.00 0.00 H new ATOM 0 HA GLN A 4 1.547 5.182 0.095 1.00 0.00 H new ATOM 0 HB2 GLN A 4 2.610 5.880 2.391 1.00 0.00 H new ATOM 0 HB3 GLN A 4 1.343 4.669 2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.247 3.808 2.144 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.597 4.209 3.721 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.450 1.518 2.684 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.017 0.494 2.826 1.00 0.00 H new ATOM 69 N PRO A 5 3.519 6.842 -0.157 1.00 0.00 N ATOM 70 CA PRO A 5 4.653 7.683 -0.629 1.00 0.00 C ATOM 71 C PRO A 5 5.766 7.730 0.409 1.00 0.00 C ATOM 72 O PRO A 5 5.509 7.673 1.611 1.00 0.00 O ATOM 73 CB PRO A 5 4.026 9.064 -0.853 1.00 0.00 C ATOM 74 CG PRO A 5 2.786 9.075 -0.024 1.00 0.00 C ATOM 75 CD PRO A 5 2.290 7.633 0.027 1.00 0.00 C ATOM 0 HA PRO A 5 5.120 7.294 -1.534 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.708 9.859 -0.551 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.796 9.225 -1.906 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.992 9.451 0.978 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.032 9.730 -0.461 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.806 7.408 0.977 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.561 7.431 -0.758 1.00 0.00 H new ATOM 83 N GLY A 6 7.005 7.810 -0.060 1.00 0.00 N ATOM 84 CA GLY A 6 8.148 7.831 0.839 1.00 0.00 C ATOM 85 C GLY A 6 8.660 6.412 1.072 1.00 0.00 C ATOM 86 O GLY A 6 9.715 6.209 1.674 1.00 0.00 O ATOM 0 H GLY A 6 7.241 7.861 -1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.942 8.447 0.416 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.865 8.284 1.789 1.00 0.00 H new ATOM 90 N TYR A 7 7.903 5.434 0.574 1.00 0.00 N ATOM 91 CA TYR A 7 8.278 4.031 0.708 1.00 0.00 C ATOM 92 C TYR A 7 8.692 3.480 -0.651 1.00 0.00 C ATOM 93 O TYR A 7 8.171 3.908 -1.681 1.00 0.00 O ATOM 94 CB TYR A 7 7.100 3.221 1.252 1.00 0.00 C ATOM 95 CG TYR A 7 6.899 3.531 2.717 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.434 4.791 3.110 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.168 2.551 3.682 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.244 5.076 4.468 1.00 0.00 C ATOM 99 CE2 TYR A 7 6.975 2.837 5.040 1.00 0.00 C ATOM 100 CZ TYR A 7 6.516 4.099 5.433 1.00 0.00 C ATOM 101 OH TYR A 7 6.329 4.378 6.770 1.00 0.00 O ATOM 0 H TYR A 7 7.027 5.590 0.075 1.00 0.00 H new ATOM 0 HA TYR A 7 9.114 3.953 1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.195 3.458 0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.287 2.155 1.119 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.222 5.544 2.366 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.523 1.577 3.379 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.888 6.050 4.771 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.181 2.082 5.785 1.00 0.00 H new ATOM 0 HH TYR A 7 6.564 3.591 7.304 1.00 0.00 H new ATOM 111 N ALA A 8 9.634 2.543 -0.649 1.00 0.00 N ATOM 112 CA ALA A 8 10.115 1.954 -1.895 1.00 0.00 C ATOM 113 C ALA A 8 10.016 0.433 -1.858 1.00 0.00 C ATOM 114 O ALA A 8 10.368 -0.200 -0.863 1.00 0.00 O ATOM 115 CB ALA A 8 11.568 2.364 -2.134 1.00 0.00 C ATOM 0 H ALA A 8 10.077 2.177 0.194 1.00 0.00 H new ATOM 0 HA ALA A 8 9.488 2.321 -2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.922 1.922 -3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.633 3.450 -2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.186 2.013 -1.307 1.00 0.00 H new ATOM 121 N TYR A 9 9.539 -0.141 -2.956 1.00 0.00 N ATOM 122 CA TYR A 9 9.395 -1.589 -3.055 1.00 0.00 C ATOM 123 C TYR A 9 10.738 -2.283 -2.887 1.00 0.00 C ATOM 124 O TYR A 9 11.722 -1.918 -3.531 1.00 0.00 O ATOM 125 CB TYR A 9 8.806 -1.973 -4.411 1.00 0.00 C ATOM 126 CG TYR A 9 8.696 -3.478 -4.497 1.00 0.00 C ATOM 127 CD1 TYR A 9 7.650 -4.138 -3.841 1.00 0.00 C ATOM 128 CD2 TYR A 9 9.636 -4.214 -5.233 1.00 0.00 C ATOM 129 CE1 TYR A 9 7.542 -5.531 -3.920 1.00 0.00 C ATOM 130 CE2 TYR A 9 9.526 -5.608 -5.309 1.00 0.00 C ATOM 131 CZ TYR A 9 8.480 -6.265 -4.655 1.00 0.00 C ATOM 132 OH TYR A 9 8.372 -7.639 -4.732 1.00 0.00 O ATOM 0 H TYR A 9 9.246 0.372 -3.788 1.00 0.00 H new ATOM 0 HA TYR A 9 8.725 -1.910 -2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.824 -1.517 -4.537 1.00 0.00 H new ATOM 0 HB3 TYR A 9 9.438 -1.596 -5.215 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.926 -3.572 -3.274 1.00 0.00 H new ATOM 0 HD2 TYR A 9 10.443 -3.707 -5.740 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.735 -6.040 -3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 9 10.250 -6.176 -5.874 1.00 0.00 H new ATOM 0 HH TYR A 9 9.102 -7.994 -5.281 1.00 0.00 H new ATOM 142 N ASN A 10 10.761 -3.296 -2.027 1.00 0.00 N ATOM 143 CA ASN A 10 11.975 -4.061 -1.784 1.00 0.00 C ATOM 144 C ASN A 10 11.779 -5.510 -2.244 1.00 0.00 C ATOM 145 O ASN A 10 10.960 -6.227 -1.669 1.00 0.00 O ATOM 146 CB ASN A 10 12.312 -4.058 -0.295 1.00 0.00 C ATOM 147 CG ASN A 10 13.562 -3.227 -0.058 1.00 0.00 C ATOM 148 OD1 ASN A 10 13.554 -2.012 -0.255 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.649 -3.821 0.345 1.00 0.00 N ATOM 0 H ASN A 10 9.952 -3.605 -1.488 1.00 0.00 H new ATOM 0 HA ASN A 10 12.790 -3.602 -2.343 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.478 -3.650 0.276 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.469 -5.078 0.055 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.499 -3.279 0.499 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.650 -4.828 0.507 1.00 0.00 H new ATOM 156 N PRO A 11 12.485 -5.968 -3.255 1.00 0.00 N ATOM 157 CA PRO A 11 12.322 -7.365 -3.739 1.00 0.00 C ATOM 158 C PRO A 11 12.922 -8.367 -2.761 1.00 0.00 C ATOM 159 O PRO A 11 12.439 -9.491 -2.631 1.00 0.00 O ATOM 160 CB PRO A 11 13.038 -7.378 -5.092 1.00 0.00 C ATOM 161 CG PRO A 11 14.014 -6.249 -5.054 1.00 0.00 C ATOM 162 CD PRO A 11 13.509 -5.237 -4.025 1.00 0.00 C ATOM 0 HA PRO A 11 11.276 -7.659 -3.829 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.547 -8.328 -5.255 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.328 -7.253 -5.910 1.00 0.00 H new ATOM 0 HG2 PRO A 11 15.006 -6.609 -4.782 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.102 -5.785 -6.036 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.317 -4.890 -3.381 1.00 0.00 H new ATOM 0 HD3 PRO A 11 13.087 -4.356 -4.509 1.00 0.00 H new ATOM 170 N VAL A 12 13.967 -7.941 -2.060 1.00 0.00 N ATOM 171 CA VAL A 12 14.615 -8.795 -1.076 1.00 0.00 C ATOM 172 C VAL A 12 13.653 -9.116 0.064 1.00 0.00 C ATOM 173 O VAL A 12 13.548 -10.261 0.499 1.00 0.00 O ATOM 174 CB VAL A 12 15.860 -8.102 -0.519 1.00 0.00 C ATOM 175 CG1 VAL A 12 16.405 -8.905 0.665 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.928 -8.020 -1.612 1.00 0.00 C ATOM 0 H VAL A 12 14.381 -7.014 -2.155 1.00 0.00 H new ATOM 0 HA VAL A 12 14.909 -9.725 -1.564 1.00 0.00 H new ATOM 0 HB VAL A 12 15.599 -7.097 -0.187 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.292 -8.411 1.062 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.645 -8.966 1.444 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.667 -9.910 0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.816 -7.526 -1.217 1.00 0.00 H new ATOM 0 HG22 VAL A 12 17.189 -9.026 -1.942 1.00 0.00 H new ATOM 0 HG23 VAL A 12 16.541 -7.450 -2.456 1.00 0.00 H new ATOM 186 N LEU A 13 12.956 -8.087 0.545 1.00 0.00 N ATOM 187 CA LEU A 13 12.004 -8.264 1.638 1.00 0.00 C ATOM 188 C LEU A 13 10.645 -8.702 1.096 1.00 0.00 C ATOM 189 O LEU A 13 9.840 -9.294 1.814 1.00 0.00 O ATOM 190 CB LEU A 13 11.852 -6.952 2.414 1.00 0.00 C ATOM 191 CG LEU A 13 13.216 -6.490 2.936 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.054 -5.162 3.678 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.791 -7.539 3.895 1.00 0.00 C ATOM 0 H LEU A 13 13.032 -7.131 0.198 1.00 0.00 H new ATOM 0 HA LEU A 13 12.382 -9.038 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.422 -6.186 1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.163 -7.090 3.247 1.00 0.00 H new ATOM 0 HG LEU A 13 13.896 -6.361 2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.024 -4.832 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.652 -4.412 2.997 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.370 -5.295 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.761 -7.204 4.262 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.111 -7.674 4.736 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.910 -8.486 3.369 1.00 0.00 H new ATOM 205 N GLY A 14 10.403 -8.415 -0.181 1.00 0.00 N ATOM 206 CA GLY A 14 9.146 -8.792 -0.822 1.00 0.00 C ATOM 207 C GLY A 14 8.035 -7.774 -0.557 1.00 0.00 C ATOM 208 O GLY A 14 6.914 -7.936 -1.036 1.00 0.00 O ATOM 0 H GLY A 14 11.058 -7.925 -0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.302 -8.886 -1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.834 -9.771 -0.458 1.00 0.00 H new ATOM 212 N ILE A 15 8.347 -6.726 0.202 1.00 0.00 N ATOM 213 CA ILE A 15 7.352 -5.698 0.504 1.00 0.00 C ATOM 214 C ILE A 15 7.986 -4.310 0.484 1.00 0.00 C ATOM 215 O ILE A 15 9.195 -4.174 0.294 1.00 0.00 O ATOM 216 CB ILE A 15 6.678 -5.976 1.862 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.474 -5.357 3.026 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.571 -7.486 2.073 1.00 0.00 C ATOM 219 CD1 ILE A 15 8.942 -5.792 2.971 1.00 0.00 C ATOM 0 H ILE A 15 9.266 -6.566 0.614 1.00 0.00 H new ATOM 0 HA ILE A 15 6.583 -5.728 -0.268 1.00 0.00 H new ATOM 0 HB ILE A 15 5.687 -5.522 1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.410 -4.270 2.979 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.035 -5.662 3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.095 -7.686 3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.974 -7.924 1.273 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.568 -7.926 2.064 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.486 -5.343 3.802 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.003 -6.878 3.042 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.383 -5.465 2.030 1.00 0.00 H new ATOM 231 N CYS A 16 7.165 -3.281 0.675 1.00 0.00 N ATOM 232 CA CYS A 16 7.668 -1.912 0.673 1.00 0.00 C ATOM 233 C CYS A 16 8.127 -1.493 2.064 1.00 0.00 C ATOM 234 O CYS A 16 7.485 -1.809 3.066 1.00 0.00 O ATOM 235 CB CYS A 16 6.585 -0.946 0.184 1.00 0.00 C ATOM 236 SG CYS A 16 6.264 -1.225 -1.577 1.00 0.00 S ATOM 0 H CYS A 16 6.161 -3.367 0.831 1.00 0.00 H new ATOM 0 HA CYS A 16 8.522 -1.875 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.669 -1.091 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.903 0.084 0.346 1.00 0.00 H new ATOM 241 N THR A 17 9.242 -0.771 2.109 1.00 0.00 N ATOM 242 CA THR A 17 9.793 -0.294 3.371 1.00 0.00 C ATOM 243 C THR A 17 10.071 1.202 3.285 1.00 0.00 C ATOM 244 O THR A 17 10.237 1.749 2.195 1.00 0.00 O ATOM 245 CB THR A 17 11.091 -1.039 3.690 1.00 0.00 C ATOM 246 OG1 THR A 17 12.044 -0.784 2.669 1.00 0.00 O ATOM 247 CG2 THR A 17 10.812 -2.541 3.771 1.00 0.00 C ATOM 0 H THR A 17 9.781 -0.504 1.286 1.00 0.00 H new ATOM 0 HA THR A 17 9.068 -0.480 4.164 1.00 0.00 H new ATOM 0 HB THR A 17 11.484 -0.694 4.646 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.877 -1.259 2.873 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.737 -3.071 3.998 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.081 -2.733 4.556 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.419 -2.890 2.816 1.00 0.00 H new ATOM 255 N ILE A 18 10.111 1.862 4.435 1.00 0.00 N ATOM 256 CA ILE A 18 10.362 3.296 4.466 1.00 0.00 C ATOM 257 C ILE A 18 11.790 3.591 4.024 1.00 0.00 C ATOM 258 O ILE A 18 12.694 2.789 4.254 1.00 0.00 O ATOM 259 CB ILE A 18 10.141 3.838 5.882 1.00 0.00 C ATOM 260 CG1 ILE A 18 9.891 5.351 5.831 1.00 0.00 C ATOM 261 CG2 ILE A 18 11.385 3.560 6.726 1.00 0.00 C ATOM 262 CD1 ILE A 18 9.458 5.839 7.214 1.00 0.00 C ATOM 0 H ILE A 18 9.974 1.432 5.350 1.00 0.00 H new ATOM 0 HA ILE A 18 9.669 3.785 3.781 1.00 0.00 H new ATOM 0 HB ILE A 18 9.274 3.347 6.324 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.796 5.870 5.517 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.120 5.579 5.095 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.233 3.944 7.735 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.563 2.485 6.769 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.247 4.052 6.276 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.280 6.914 7.181 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.542 5.328 7.510 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.244 5.624 7.938 1.00 0.00 H new ATOM 274 N THR A 19 11.983 4.746 3.393 1.00 0.00 N ATOM 275 CA THR A 19 13.307 5.138 2.929 1.00 0.00 C ATOM 276 C THR A 19 13.642 6.544 3.412 1.00 0.00 C ATOM 277 O THR A 19 12.750 7.357 3.655 1.00 0.00 O ATOM 278 CB THR A 19 13.356 5.098 1.399 1.00 0.00 C ATOM 279 OG1 THR A 19 12.416 6.024 0.873 1.00 0.00 O ATOM 280 CG2 THR A 19 13.015 3.689 0.909 1.00 0.00 C ATOM 0 H THR A 19 11.245 5.421 3.193 1.00 0.00 H new ATOM 0 HA THR A 19 14.039 4.439 3.334 1.00 0.00 H new ATOM 0 HB THR A 19 14.358 5.363 1.062 1.00 0.00 H new ATOM 0 HG1 THR A 19 11.533 5.850 1.261 1.00 0.00 H new ATOM 0 HG21 THR A 19 13.051 3.664 -0.180 1.00 0.00 H new ATOM 0 HG22 THR A 19 13.737 2.979 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 19 12.014 3.419 1.245 1.00 0.00 H new ATOM 288 N LEU A 20 14.933 6.820 3.547 1.00 0.00 N ATOM 289 CA LEU A 20 15.385 8.129 4.000 1.00 0.00 C ATOM 290 C LEU A 20 16.536 8.625 3.132 1.00 0.00 C ATOM 291 O LEU A 20 16.790 9.826 3.047 1.00 0.00 O ATOM 292 CB LEU A 20 15.844 8.044 5.462 1.00 0.00 C ATOM 293 CG LEU A 20 14.978 8.943 6.354 1.00 0.00 C ATOM 294 CD1 LEU A 20 15.103 10.401 5.899 1.00 0.00 C ATOM 295 CD2 LEU A 20 13.513 8.504 6.271 1.00 0.00 C ATOM 0 H LEU A 20 15.683 6.157 3.350 1.00 0.00 H new ATOM 0 HA LEU A 20 14.555 8.831 3.919 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.783 7.012 5.808 1.00 0.00 H new ATOM 0 HB3 LEU A 20 16.889 8.345 5.539 1.00 0.00 H new ATOM 0 HG LEU A 20 15.321 8.856 7.385 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.486 11.035 6.536 1.00 0.00 H new ATOM 0 HD12 LEU A 20 16.144 10.717 5.972 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.768 10.490 4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.904 9.147 6.907 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.168 8.581 5.240 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.423 7.471 6.607 1.00 0.00 H new ATOM 307 N SER A 21 17.228 7.687 2.490 1.00 0.00 N ATOM 308 CA SER A 21 18.355 8.027 1.627 1.00 0.00 C ATOM 309 C SER A 21 18.179 7.402 0.246 1.00 0.00 C ATOM 310 O SER A 21 17.579 6.337 0.110 1.00 0.00 O ATOM 311 CB SER A 21 19.659 7.531 2.250 1.00 0.00 C ATOM 312 OG SER A 21 19.854 8.173 3.504 1.00 0.00 O ATOM 0 H SER A 21 17.029 6.689 2.551 1.00 0.00 H new ATOM 0 HA SER A 21 18.393 9.111 1.522 1.00 0.00 H new ATOM 0 HB2 SER A 21 19.624 6.450 2.383 1.00 0.00 H new ATOM 0 HB3 SER A 21 20.497 7.743 1.586 1.00 0.00 H new ATOM 0 HG SER A 21 20.689 7.856 3.908 1.00 0.00 H new ATOM 318 N ARG A 22 18.706 8.073 -0.774 1.00 0.00 N ATOM 319 CA ARG A 22 18.599 7.571 -2.139 1.00 0.00 C ATOM 320 C ARG A 22 17.213 7.861 -2.708 1.00 0.00 C ATOM 321 O ARG A 22 16.398 8.404 -1.979 1.00 0.00 O ATOM 322 CB ARG A 22 18.856 6.061 -2.166 1.00 0.00 C ATOM 323 CG ARG A 22 19.548 5.670 -3.477 1.00 0.00 C ATOM 324 CD ARG A 22 21.063 5.842 -3.336 1.00 0.00 C ATOM 325 NE ARG A 22 21.573 4.973 -2.281 1.00 0.00 N ATOM 326 CZ ARG A 22 21.799 3.683 -2.503 1.00 0.00 C ATOM 327 NH1 ARG A 22 22.256 2.926 -1.543 1.00 0.00 N ATOM 328 NH2 ARG A 22 21.564 3.172 -3.681 1.00 0.00 N ATOM 329 OXT ARG A 22 16.987 7.536 -3.862 1.00 0.00 O ATOM 0 H ARG A 22 19.207 8.957 -0.683 1.00 0.00 H new ATOM 0 HA ARG A 22 19.346 8.077 -2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 22 19.478 5.774 -1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 22 17.914 5.522 -2.068 1.00 0.00 H new ATOM 0 HG2 ARG A 22 19.312 4.636 -3.729 1.00 0.00 H new ATOM 0 HG3 ARG A 22 19.177 6.290 -4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 22 21.553 5.605 -4.281 1.00 0.00 H new ATOM 0 HD3 ARG A 22 21.299 6.881 -3.107 1.00 0.00 H new ATOM 0 HE ARG A 22 21.759 5.363 -1.357 1.00 0.00 H new ATOM 0 HH11 ARG A 22 22.440 3.325 -0.622 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.430 1.935 -1.713 1.00 0.00 H new ATOM 0 HH21 ARG A 22 21.207 3.763 -4.431 1.00 0.00 H new ATOM 0 HH22 ARG A 22 21.738 2.181 -3.851 1.00 0.00 H new TER 343 ARG A 22