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 Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -161:sc= -0.153 (180deg=-0.991) USER MOD Single : A 4 GLN : amide:sc= -3.75! C(o=-3.8!,f=-5.5!) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.15 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 -63:sc= 0.968 USER MOD Single : A 21 SER OG : rot -82:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 0.965 -4.808 -4.662 1.00 0.00 N ATOM 2 CA GLN A 1 0.485 -4.289 -3.387 1.00 0.00 C ATOM 3 C GLN A 1 0.668 -2.776 -3.322 1.00 0.00 C ATOM 4 O GLN A 1 1.736 -2.256 -3.644 1.00 0.00 O ATOM 5 CB GLN A 1 1.247 -4.945 -2.232 1.00 0.00 C ATOM 6 CG GLN A 1 1.428 -6.438 -2.518 1.00 0.00 C ATOM 7 CD GLN A 1 2.125 -7.112 -1.341 1.00 0.00 C ATOM 8 OE1 GLN A 1 3.341 -7.309 -1.368 1.00 0.00 O ATOM 9 NE2 GLN A 1 1.425 -7.481 -0.304 1.00 0.00 N ATOM 0 H1 GLN A 1 0.556 -5.749 -4.830 1.00 0.00 H new ATOM 0 H2 GLN A 1 0.680 -4.165 -5.428 1.00 0.00 H new ATOM 0 H3 GLN A 1 2.002 -4.881 -4.639 1.00 0.00 H new ATOM 0 HA GLN A 1 -0.576 -4.522 -3.300 1.00 0.00 H new ATOM 0 HB2 GLN A 1 2.219 -4.468 -2.107 1.00 0.00 H new ATOM 0 HB3 GLN A 1 0.702 -4.807 -1.298 1.00 0.00 H new ATOM 0 HG2 GLN A 1 0.458 -6.904 -2.693 1.00 0.00 H new ATOM 0 HG3 GLN A 1 2.015 -6.574 -3.426 1.00 0.00 H new ATOM 0 HE21 GLN A 1 0.418 -7.317 -0.284 1.00 0.00 H new ATOM 0 HE22 GLN A 1 1.884 -7.933 0.486 1.00 0.00 H new ATOM 18 N TRP A 2 -0.381 -2.076 -2.905 1.00 0.00 N ATOM 19 CA TRP A 2 -0.325 -0.621 -2.803 1.00 0.00 C ATOM 20 C TRP A 2 0.648 -0.199 -1.708 1.00 0.00 C ATOM 21 O TRP A 2 0.566 -0.673 -0.574 1.00 0.00 O ATOM 22 CB TRP A 2 -1.718 -0.071 -2.494 1.00 0.00 C ATOM 23 CG TRP A 2 -1.658 1.417 -2.376 1.00 0.00 C ATOM 24 CD1 TRP A 2 -1.760 2.285 -3.408 1.00 0.00 C ATOM 25 CD2 TRP A 2 -1.494 2.227 -1.176 1.00 0.00 C ATOM 26 NE1 TRP A 2 -1.664 3.576 -2.918 1.00 0.00 N ATOM 27 CE2 TRP A 2 -1.500 3.592 -1.547 1.00 0.00 C ATOM 28 CE3 TRP A 2 -1.341 1.912 0.187 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -1.359 4.608 -0.601 1.00 0.00 C ATOM 30 CZ3 TRP A 2 -1.200 2.932 1.141 1.00 0.00 C ATOM 31 CH2 TRP A 2 -1.209 4.277 0.748 1.00 0.00 C ATOM 0 H TRP A 2 -1.274 -2.488 -2.634 1.00 0.00 H new ATOM 0 HA TRP A 2 0.023 -0.218 -3.754 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.415 -0.355 -3.283 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.093 -0.504 -1.567 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.894 2.015 -4.445 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.709 4.413 -3.499 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.332 0.879 0.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.366 5.643 -0.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.084 2.679 2.184 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.100 5.057 1.487 1.00 0.00 H new ATOM 42 N CYS A 3 1.567 0.698 -2.058 1.00 0.00 N ATOM 43 CA CYS A 3 2.558 1.189 -1.105 1.00 0.00 C ATOM 44 C CYS A 3 2.450 2.705 -0.956 1.00 0.00 C ATOM 45 O CYS A 3 2.471 3.443 -1.940 1.00 0.00 O ATOM 46 CB CYS A 3 3.963 0.780 -1.570 1.00 0.00 C ATOM 47 SG CYS A 3 4.047 -1.031 -1.571 1.00 0.00 S ATOM 0 H CYS A 3 1.646 1.099 -2.993 1.00 0.00 H new ATOM 0 HA CYS A 3 2.369 0.745 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.163 1.171 -2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.721 1.196 -0.906 1.00 0.00 H new ATOM 52 N GLN A 4 2.324 3.151 0.289 1.00 0.00 N ATOM 53 CA GLN A 4 2.202 4.573 0.587 1.00 0.00 C ATOM 54 C GLN A 4 3.333 5.357 -0.070 1.00 0.00 C ATOM 55 O GLN A 4 4.400 4.809 -0.325 1.00 0.00 O ATOM 56 CB GLN A 4 2.243 4.786 2.109 1.00 0.00 C ATOM 57 CG GLN A 4 3.271 3.845 2.747 1.00 0.00 C ATOM 58 CD GLN A 4 2.655 2.468 2.994 1.00 0.00 C ATOM 59 OE1 GLN A 4 1.450 2.354 3.207 1.00 0.00 O ATOM 60 NE2 GLN A 4 3.421 1.412 2.976 1.00 0.00 N ATOM 0 H GLN A 4 2.304 2.546 1.110 1.00 0.00 H new ATOM 0 HA GLN A 4 1.252 4.933 0.191 1.00 0.00 H new ATOM 0 HB2 GLN A 4 2.499 5.822 2.332 1.00 0.00 H new ATOM 0 HB3 GLN A 4 1.257 4.603 2.536 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.139 3.750 2.095 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.624 4.266 3.688 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.421 1.510 2.799 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.020 0.488 3.139 1.00 0.00 H new ATOM 69 N PRO A 5 3.136 6.619 -0.349 1.00 0.00 N ATOM 70 CA PRO A 5 4.194 7.453 -0.983 1.00 0.00 C ATOM 71 C PRO A 5 5.399 7.601 -0.060 1.00 0.00 C ATOM 72 O PRO A 5 5.256 7.623 1.163 1.00 0.00 O ATOM 73 CB PRO A 5 3.508 8.801 -1.235 1.00 0.00 C ATOM 74 CG PRO A 5 2.347 8.837 -0.298 1.00 0.00 C ATOM 75 CD PRO A 5 1.902 7.389 -0.110 1.00 0.00 C ATOM 0 HA PRO A 5 4.584 7.012 -1.901 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.190 9.630 -1.047 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.180 8.887 -2.271 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.631 9.283 0.655 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.537 9.443 -0.705 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.508 7.216 0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.115 7.116 -0.813 1.00 0.00 H new ATOM 83 N GLY A 6 6.585 7.673 -0.650 1.00 0.00 N ATOM 84 CA GLY A 6 7.808 7.786 0.134 1.00 0.00 C ATOM 85 C GLY A 6 8.384 6.399 0.409 1.00 0.00 C ATOM 86 O GLY A 6 9.498 6.267 0.913 1.00 0.00 O ATOM 0 H GLY A 6 6.726 7.655 -1.660 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.538 8.392 -0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.600 8.295 1.075 1.00 0.00 H new ATOM 90 N TYR A 7 7.614 5.371 0.057 1.00 0.00 N ATOM 91 CA TYR A 7 8.047 3.991 0.249 1.00 0.00 C ATOM 92 C TYR A 7 8.369 3.364 -1.103 1.00 0.00 C ATOM 93 O TYR A 7 7.730 3.680 -2.107 1.00 0.00 O ATOM 94 CB TYR A 7 6.947 3.182 0.938 1.00 0.00 C ATOM 95 CG TYR A 7 6.859 3.573 2.394 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.388 4.842 2.753 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.241 2.662 3.386 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.303 5.200 4.103 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.156 3.022 4.736 1.00 0.00 C ATOM 100 CZ TYR A 7 6.690 4.292 5.095 1.00 0.00 C ATOM 101 OH TYR A 7 6.606 4.645 6.426 1.00 0.00 O ATOM 0 H TYR A 7 6.689 5.469 -0.362 1.00 0.00 H new ATOM 0 HA TYR A 7 8.938 3.985 0.877 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.991 3.359 0.446 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.158 2.116 0.850 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.090 5.544 1.988 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.601 1.682 3.110 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.938 6.178 4.380 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.450 2.319 5.501 1.00 0.00 H new ATOM 0 HH TYR A 7 6.913 3.899 6.982 1.00 0.00 H new ATOM 111 N ALA A 8 9.365 2.484 -1.121 1.00 0.00 N ATOM 112 CA ALA A 8 9.770 1.827 -2.361 1.00 0.00 C ATOM 113 C ALA A 8 9.702 0.311 -2.226 1.00 0.00 C ATOM 114 O ALA A 8 10.152 -0.257 -1.229 1.00 0.00 O ATOM 115 CB ALA A 8 11.196 2.241 -2.727 1.00 0.00 C ATOM 0 H ALA A 8 9.903 2.210 -0.299 1.00 0.00 H new ATOM 0 HA ALA A 8 9.082 2.136 -3.148 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.492 1.747 -3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.238 3.322 -2.863 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.876 1.949 -1.927 1.00 0.00 H new ATOM 121 N TYR A 9 9.138 -0.336 -3.238 1.00 0.00 N ATOM 122 CA TYR A 9 9.010 -1.788 -3.234 1.00 0.00 C ATOM 123 C TYR A 9 10.374 -2.457 -3.156 1.00 0.00 C ATOM 124 O TYR A 9 11.284 -2.128 -3.919 1.00 0.00 O ATOM 125 CB TYR A 9 8.297 -2.259 -4.501 1.00 0.00 C ATOM 126 CG TYR A 9 8.193 -3.767 -4.484 1.00 0.00 C ATOM 127 CD1 TYR A 9 7.202 -4.387 -3.713 1.00 0.00 C ATOM 128 CD2 TYR A 9 9.081 -4.545 -5.241 1.00 0.00 C ATOM 129 CE1 TYR A 9 7.097 -5.782 -3.698 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.974 -5.941 -5.224 1.00 0.00 C ATOM 131 CZ TYR A 9 7.982 -6.559 -4.452 1.00 0.00 C ATOM 132 OH TYR A 9 7.878 -7.936 -4.438 1.00 0.00 O ATOM 0 H TYR A 9 8.763 0.120 -4.070 1.00 0.00 H new ATOM 0 HA TYR A 9 8.427 -2.067 -2.356 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.303 -1.815 -4.559 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.845 -1.931 -5.384 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.518 -3.788 -3.130 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.846 -4.068 -5.836 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.332 -6.259 -3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.657 -6.542 -5.807 1.00 0.00 H new ATOM 0 HH TYR A 9 8.568 -8.322 -5.017 1.00 0.00 H new ATOM 142 N ASN A 10 10.498 -3.412 -2.239 1.00 0.00 N ATOM 143 CA ASN A 10 11.741 -4.147 -2.071 1.00 0.00 C ATOM 144 C ASN A 10 11.532 -5.614 -2.463 1.00 0.00 C ATOM 145 O ASN A 10 10.776 -6.321 -1.796 1.00 0.00 O ATOM 146 CB ASN A 10 12.199 -4.086 -0.617 1.00 0.00 C ATOM 147 CG ASN A 10 13.473 -3.263 -0.518 1.00 0.00 C ATOM 148 OD1 ASN A 10 13.460 -2.057 -0.766 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.582 -3.852 -0.178 1.00 0.00 N ATOM 0 H ASN A 10 9.752 -3.693 -1.603 1.00 0.00 H new ATOM 0 HA ASN A 10 12.500 -3.695 -2.710 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.419 -3.643 0.002 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.374 -5.093 -0.238 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.447 -3.314 -0.116 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.587 -4.851 0.026 1.00 0.00 H new ATOM 156 N PRO A 11 12.156 -6.100 -3.514 1.00 0.00 N ATOM 157 CA PRO A 11 11.975 -7.514 -3.936 1.00 0.00 C ATOM 158 C PRO A 11 12.670 -8.475 -2.980 1.00 0.00 C ATOM 159 O PRO A 11 12.218 -9.602 -2.778 1.00 0.00 O ATOM 160 CB PRO A 11 12.571 -7.562 -5.344 1.00 0.00 C ATOM 161 CG PRO A 11 13.536 -6.427 -5.421 1.00 0.00 C ATOM 162 CD PRO A 11 13.098 -5.382 -4.394 1.00 0.00 C ATOM 0 HA PRO A 11 10.931 -7.826 -3.926 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.072 -8.513 -5.523 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.793 -7.464 -6.101 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.549 -6.770 -5.211 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.546 -5.999 -6.423 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.949 -4.996 -3.833 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.620 -4.529 -4.875 1.00 0.00 H new ATOM 170 N VAL A 12 13.759 -8.011 -2.377 1.00 0.00 N ATOM 171 CA VAL A 12 14.498 -8.828 -1.423 1.00 0.00 C ATOM 172 C VAL A 12 13.628 -9.129 -0.206 1.00 0.00 C ATOM 173 O VAL A 12 13.564 -10.267 0.261 1.00 0.00 O ATOM 174 CB VAL A 12 15.766 -8.099 -0.981 1.00 0.00 C ATOM 175 CG1 VAL A 12 16.415 -8.858 0.178 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.748 -8.030 -2.154 1.00 0.00 C ATOM 0 H VAL A 12 14.147 -7.080 -2.531 1.00 0.00 H new ATOM 0 HA VAL A 12 14.774 -9.766 -1.905 1.00 0.00 H new ATOM 0 HB VAL A 12 15.510 -7.090 -0.657 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.319 -8.337 0.493 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.717 -8.911 1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.671 -9.867 -0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.653 -7.510 -1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 12 17.002 -9.040 -2.475 1.00 0.00 H new ATOM 0 HG23 VAL A 12 16.288 -7.491 -2.982 1.00 0.00 H new ATOM 186 N LEU A 13 12.957 -8.096 0.302 1.00 0.00 N ATOM 187 CA LEU A 13 12.090 -8.254 1.466 1.00 0.00 C ATOM 188 C LEU A 13 10.705 -8.729 1.034 1.00 0.00 C ATOM 189 O LEU A 13 9.976 -9.340 1.815 1.00 0.00 O ATOM 190 CB LEU A 13 11.959 -6.919 2.207 1.00 0.00 C ATOM 191 CG LEU A 13 13.342 -6.418 2.635 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.197 -5.069 3.343 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.989 -7.425 3.589 1.00 0.00 C ATOM 0 H LEU A 13 12.997 -7.148 -0.072 1.00 0.00 H new ATOM 0 HA LEU A 13 12.533 -8.997 2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.480 -6.182 1.563 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.321 -7.041 3.082 1.00 0.00 H new ATOM 0 HG LEU A 13 13.971 -6.305 1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.180 -4.711 3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.743 -4.348 2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.564 -5.186 4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.972 -7.062 3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.361 -7.545 4.472 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.095 -8.386 3.086 1.00 0.00 H new ATOM 205 N GLY A 14 10.350 -8.441 -0.214 1.00 0.00 N ATOM 206 CA GLY A 14 9.050 -8.838 -0.746 1.00 0.00 C ATOM 207 C GLY A 14 7.965 -7.844 -0.342 1.00 0.00 C ATOM 208 O GLY A 14 6.795 -8.014 -0.685 1.00 0.00 O ATOM 0 H GLY A 14 10.941 -7.936 -0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.102 -8.902 -1.833 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.792 -9.832 -0.380 1.00 0.00 H new ATOM 212 N ILE A 15 8.361 -6.806 0.390 1.00 0.00 N ATOM 213 CA ILE A 15 7.416 -5.787 0.835 1.00 0.00 C ATOM 214 C ILE A 15 8.003 -4.391 0.647 1.00 0.00 C ATOM 215 O ILE A 15 9.183 -4.243 0.329 1.00 0.00 O ATOM 216 CB ILE A 15 7.044 -6.009 2.308 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.310 -6.200 3.159 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.175 -7.264 2.420 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.090 -4.885 3.274 1.00 0.00 C ATOM 0 H ILE A 15 9.324 -6.649 0.686 1.00 0.00 H new ATOM 0 HA ILE A 15 6.514 -5.869 0.228 1.00 0.00 H new ATOM 0 HB ILE A 15 6.501 -5.137 2.671 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.036 -6.554 4.153 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.943 -6.966 2.711 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.906 -7.429 3.463 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.269 -7.133 1.828 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.730 -8.125 2.048 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.982 -5.043 3.880 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.382 -4.547 2.280 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.461 -4.129 3.744 1.00 0.00 H new ATOM 231 N CYS A 16 7.173 -3.370 0.838 1.00 0.00 N ATOM 232 CA CYS A 16 7.633 -1.993 0.683 1.00 0.00 C ATOM 233 C CYS A 16 8.219 -1.465 1.987 1.00 0.00 C ATOM 234 O CYS A 16 7.704 -1.743 3.070 1.00 0.00 O ATOM 235 CB CYS A 16 6.479 -1.088 0.242 1.00 0.00 C ATOM 236 SG CYS A 16 6.013 -1.476 -1.463 1.00 0.00 S ATOM 0 H CYS A 16 6.191 -3.467 1.097 1.00 0.00 H new ATOM 0 HA CYS A 16 8.410 -1.987 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.623 -1.226 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.775 -0.042 0.319 1.00 0.00 H new ATOM 241 N THR A 17 9.297 -0.695 1.867 1.00 0.00 N ATOM 242 CA THR A 17 9.955 -0.117 3.033 1.00 0.00 C ATOM 243 C THR A 17 10.149 1.381 2.836 1.00 0.00 C ATOM 244 O THR A 17 10.171 1.869 1.705 1.00 0.00 O ATOM 245 CB THR A 17 11.314 -0.785 3.255 1.00 0.00 C ATOM 246 OG1 THR A 17 12.143 -0.551 2.126 1.00 0.00 O ATOM 247 CG2 THR A 17 11.121 -2.290 3.447 1.00 0.00 C ATOM 0 H THR A 17 9.732 -0.458 0.976 1.00 0.00 H new ATOM 0 HA THR A 17 9.326 -0.285 3.907 1.00 0.00 H new ATOM 0 HB THR A 17 11.784 -0.367 4.145 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.015 -0.976 2.266 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.090 -2.764 3.605 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.485 -2.468 4.314 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.651 -2.713 2.559 1.00 0.00 H new ATOM 255 N ILE A 18 10.284 2.108 3.938 1.00 0.00 N ATOM 256 CA ILE A 18 10.469 3.549 3.867 1.00 0.00 C ATOM 257 C ILE A 18 11.858 3.877 3.331 1.00 0.00 C ATOM 258 O ILE A 18 12.794 3.093 3.495 1.00 0.00 O ATOM 259 CB ILE A 18 10.293 4.170 5.255 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.028 5.675 5.127 1.00 0.00 C ATOM 261 CG2 ILE A 18 11.569 3.954 6.073 1.00 0.00 C ATOM 262 CD1 ILE A 18 9.640 6.243 6.493 1.00 0.00 C ATOM 0 H ILE A 18 10.269 1.726 4.884 1.00 0.00 H new ATOM 0 HA ILE A 18 9.721 3.963 3.191 1.00 0.00 H new ATOM 0 HB ILE A 18 9.447 3.696 5.752 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.917 6.181 4.750 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.230 5.854 4.407 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.446 4.395 7.062 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.760 2.886 6.174 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.410 4.427 5.566 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.452 7.313 6.402 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.739 5.745 6.852 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.452 6.077 7.200 1.00 0.00 H new ATOM 274 N THR A 19 11.985 5.037 2.692 1.00 0.00 N ATOM 275 CA THR A 19 13.265 5.459 2.138 1.00 0.00 C ATOM 276 C THR A 19 13.646 6.834 2.675 1.00 0.00 C ATOM 277 O THR A 19 12.779 7.638 3.018 1.00 0.00 O ATOM 278 CB THR A 19 13.179 5.515 0.611 1.00 0.00 C ATOM 279 OG1 THR A 19 12.191 6.460 0.228 1.00 0.00 O ATOM 280 CG2 THR A 19 12.805 4.134 0.067 1.00 0.00 C ATOM 0 H THR A 19 11.221 5.697 2.546 1.00 0.00 H new ATOM 0 HA THR A 19 14.027 4.737 2.433 1.00 0.00 H new ATOM 0 HB THR A 19 14.145 5.814 0.204 1.00 0.00 H new ATOM 0 HG1 THR A 19 11.314 6.167 0.554 1.00 0.00 H new ATOM 0 HG21 THR A 19 12.744 4.176 -1.021 1.00 0.00 H new ATOM 0 HG22 THR A 19 13.565 3.409 0.360 1.00 0.00 H new ATOM 0 HG23 THR A 19 11.840 3.832 0.473 1.00 0.00 H new ATOM 288 N LEU A 20 14.947 7.096 2.747 1.00 0.00 N ATOM 289 CA LEU A 20 15.433 8.376 3.247 1.00 0.00 C ATOM 290 C LEU A 20 16.569 8.897 2.371 1.00 0.00 C ATOM 291 O LEU A 20 16.762 10.107 2.242 1.00 0.00 O ATOM 292 CB LEU A 20 15.935 8.216 4.688 1.00 0.00 C ATOM 293 CG LEU A 20 15.145 9.124 5.641 1.00 0.00 C ATOM 294 CD1 LEU A 20 15.305 10.586 5.218 1.00 0.00 C ATOM 295 CD2 LEU A 20 13.663 8.740 5.619 1.00 0.00 C ATOM 0 H LEU A 20 15.679 6.443 2.467 1.00 0.00 H new ATOM 0 HA LEU A 20 14.610 9.091 3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.834 7.177 5.000 1.00 0.00 H new ATOM 0 HB3 LEU A 20 16.996 8.462 4.739 1.00 0.00 H new ATOM 0 HG LEU A 20 15.532 8.999 6.652 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.742 11.225 5.898 1.00 0.00 H new ATOM 0 HD12 LEU A 20 16.359 10.861 5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.928 10.715 4.203 1.00 0.00 H new ATOM 0 HD21 LEU A 20 13.109 9.389 6.298 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.272 8.855 4.608 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.551 7.703 5.936 1.00 0.00 H new ATOM 307 N SER A 21 17.319 7.976 1.775 1.00 0.00 N ATOM 308 CA SER A 21 18.437 8.351 0.916 1.00 0.00 C ATOM 309 C SER A 21 19.652 8.729 1.757 1.00 0.00 C ATOM 310 O SER A 21 19.523 9.074 2.931 1.00 0.00 O ATOM 311 CB SER A 21 18.042 9.533 0.028 1.00 0.00 C ATOM 312 OG SER A 21 18.414 10.746 0.668 1.00 0.00 O ATOM 0 H SER A 21 17.175 6.971 1.870 1.00 0.00 H new ATOM 0 HA SER A 21 18.692 7.497 0.289 1.00 0.00 H new ATOM 0 HB2 SER A 21 18.534 9.454 -0.942 1.00 0.00 H new ATOM 0 HB3 SER A 21 16.968 9.521 -0.157 1.00 0.00 H new ATOM 0 HG SER A 21 17.726 10.996 1.320 1.00 0.00 H new ATOM 318 N ARG A 22 20.833 8.658 1.150 1.00 0.00 N ATOM 319 CA ARG A 22 22.064 8.992 1.857 1.00 0.00 C ATOM 320 C ARG A 22 22.068 10.465 2.259 1.00 0.00 C ATOM 321 O ARG A 22 23.128 10.964 2.595 1.00 0.00 O ATOM 322 CB ARG A 22 23.276 8.702 0.969 1.00 0.00 C ATOM 323 CG ARG A 22 23.091 9.382 -0.389 1.00 0.00 C ATOM 324 CD ARG A 22 24.296 9.076 -1.279 1.00 0.00 C ATOM 325 NE ARG A 22 25.509 9.665 -0.708 1.00 0.00 N ATOM 326 CZ ARG A 22 26.420 8.930 -0.065 1.00 0.00 C ATOM 327 NH1 ARG A 22 27.498 9.503 0.396 1.00 0.00 N ATOM 328 NH2 ARG A 22 26.240 7.649 0.121 1.00 0.00 N ATOM 329 OXT ARG A 22 21.008 11.070 2.225 1.00 0.00 O ATOM 0 H ARG A 22 20.963 8.375 0.179 1.00 0.00 H new ATOM 0 HA ARG A 22 22.119 8.379 2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.186 9.065 1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.393 7.627 0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 22 22.176 9.028 -0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.986 10.459 -0.257 1.00 0.00 H new ATOM 0 HD2 ARG A 22 24.419 7.998 -1.379 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.127 9.472 -2.281 1.00 0.00 H new ATOM 0 HE ARG A 22 25.663 10.669 -0.804 1.00 0.00 H new ATOM 0 HH11 ARG A 22 27.639 10.504 0.264 1.00 0.00 H new ATOM 0 HH12 ARG A 22 28.199 8.949 0.888 1.00 0.00 H new ATOM 0 HH21 ARG A 22 25.394 7.197 -0.227 1.00 0.00 H new ATOM 0 HH22 ARG A 22 26.945 7.101 0.614 1.00 0.00 H new TER 343 ARG A 22