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= 0.57 K(o=1.2,f=-2.2) USER MOD Set 1.2: A 17 THR OG1 : rot -99:sc= 0.629 USER MOD Single : A 1 GLN : amide:sc= -0.359 X(o=-0.36,f=-0.26) USER MOD Single : A 1 GLN N :NH3+ 133:sc= 0.071 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -4.86! C(o=-4.9!,f=-3!) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.287 USER MOD Single : A 9 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 1.195 -5.539 -4.358 1.00 0.00 N ATOM 2 CA GLN A 1 1.270 -4.922 -3.038 1.00 0.00 C ATOM 3 C GLN A 1 1.203 -3.403 -3.155 1.00 0.00 C ATOM 4 O GLN A 1 1.618 -2.832 -4.165 1.00 0.00 O ATOM 5 CB GLN A 1 2.577 -5.328 -2.349 1.00 0.00 C ATOM 6 CG GLN A 1 2.572 -4.876 -0.883 1.00 0.00 C ATOM 7 CD GLN A 1 1.458 -5.576 -0.111 1.00 0.00 C ATOM 8 OE1 GLN A 1 1.392 -6.806 -0.092 1.00 0.00 O ATOM 9 NE2 GLN A 1 0.572 -4.864 0.530 1.00 0.00 N ATOM 0 H1 GLN A 1 1.936 -6.264 -4.445 1.00 0.00 H new ATOM 0 H2 GLN A 1 0.262 -5.981 -4.482 1.00 0.00 H new ATOM 0 H3 GLN A 1 1.334 -4.813 -5.089 1.00 0.00 H new ATOM 0 HA GLN A 1 0.424 -5.266 -2.444 1.00 0.00 H new ATOM 0 HB2 GLN A 1 2.703 -6.409 -2.402 1.00 0.00 H new ATOM 0 HB3 GLN A 1 3.424 -4.882 -2.871 1.00 0.00 H new ATOM 0 HG2 GLN A 1 3.535 -5.099 -0.425 1.00 0.00 H new ATOM 0 HG3 GLN A 1 2.436 -3.796 -0.830 1.00 0.00 H new ATOM 0 HE21 GLN A 1 0.627 -3.846 0.514 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -0.176 -5.326 1.047 1.00 0.00 H new ATOM 18 N TRP A 2 0.675 -2.758 -2.120 1.00 0.00 N ATOM 19 CA TRP A 2 0.552 -1.303 -2.114 1.00 0.00 C ATOM 20 C TRP A 2 1.554 -0.681 -1.147 1.00 0.00 C ATOM 21 O TRP A 2 1.640 -1.081 0.014 1.00 0.00 O ATOM 22 CB TRP A 2 -0.865 -0.901 -1.706 1.00 0.00 C ATOM 23 CG TRP A 2 -0.978 0.589 -1.703 1.00 0.00 C ATOM 24 CD1 TRP A 2 -1.313 1.345 -2.773 1.00 0.00 C ATOM 25 CD2 TRP A 2 -0.757 1.516 -0.601 1.00 0.00 C ATOM 26 NE1 TRP A 2 -1.316 2.676 -2.398 1.00 0.00 N ATOM 27 CE2 TRP A 2 -0.978 2.833 -1.069 1.00 0.00 C ATOM 28 CE3 TRP A 2 -0.390 1.344 0.747 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -0.841 3.941 -0.231 1.00 0.00 C ATOM 30 CZ3 TRP A 2 -0.250 2.457 1.593 1.00 0.00 C ATOM 31 CH2 TRP A 2 -0.476 3.752 1.106 1.00 0.00 C ATOM 0 H TRP A 2 0.327 -3.216 -1.278 1.00 0.00 H new ATOM 0 HA TRP A 2 0.760 -0.938 -3.120 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.590 -1.330 -2.398 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.096 -1.296 -0.717 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.541 0.970 -3.760 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -1.541 3.447 -3.027 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.215 0.351 1.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.015 4.936 -0.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.034 2.314 2.625 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.368 4.603 1.762 1.00 0.00 H new ATOM 42 N CYS A 3 2.303 0.307 -1.634 1.00 0.00 N ATOM 43 CA CYS A 3 3.294 0.989 -0.806 1.00 0.00 C ATOM 44 C CYS A 3 2.903 2.451 -0.607 1.00 0.00 C ATOM 45 O CYS A 3 2.283 3.064 -1.475 1.00 0.00 O ATOM 46 CB CYS A 3 4.677 0.928 -1.465 1.00 0.00 C ATOM 47 SG CYS A 3 5.214 -0.794 -1.635 1.00 0.00 S ATOM 0 H CYS A 3 2.243 0.651 -2.592 1.00 0.00 H new ATOM 0 HA CYS A 3 3.330 0.486 0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.642 1.404 -2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.398 1.484 -0.866 1.00 0.00 H new ATOM 52 N GLN A 4 3.283 3.003 0.539 1.00 0.00 N ATOM 53 CA GLN A 4 2.987 4.392 0.851 1.00 0.00 C ATOM 54 C GLN A 4 3.859 5.307 0.003 1.00 0.00 C ATOM 55 O GLN A 4 4.866 4.874 -0.551 1.00 0.00 O ATOM 56 CB GLN A 4 3.251 4.669 2.341 1.00 0.00 C ATOM 57 CG GLN A 4 4.028 3.511 2.974 1.00 0.00 C ATOM 58 CD GLN A 4 3.143 2.274 3.094 1.00 0.00 C ATOM 59 OE1 GLN A 4 2.097 2.317 3.740 1.00 0.00 O ATOM 60 NE2 GLN A 4 3.506 1.166 2.506 1.00 0.00 N ATOM 0 H GLN A 4 3.797 2.508 1.267 1.00 0.00 H new ATOM 0 HA GLN A 4 1.937 4.585 0.633 1.00 0.00 H new ATOM 0 HB2 GLN A 4 3.815 5.595 2.450 1.00 0.00 H new ATOM 0 HB3 GLN A 4 2.305 4.808 2.864 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.905 3.280 2.369 1.00 0.00 H new ATOM 0 HG3 GLN A 4 4.389 3.804 3.960 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.374 1.133 1.971 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.922 0.333 2.582 1.00 0.00 H new ATOM 69 N PRO A 5 3.507 6.555 -0.112 1.00 0.00 N ATOM 70 CA PRO A 5 4.307 7.524 -0.911 1.00 0.00 C ATOM 71 C PRO A 5 5.684 7.731 -0.289 1.00 0.00 C ATOM 72 O PRO A 5 5.820 7.805 0.934 1.00 0.00 O ATOM 73 CB PRO A 5 3.473 8.809 -0.877 1.00 0.00 C ATOM 74 CG PRO A 5 2.575 8.673 0.309 1.00 0.00 C ATOM 75 CD PRO A 5 2.317 7.178 0.487 1.00 0.00 C ATOM 0 HA PRO A 5 4.495 7.183 -1.929 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.111 9.688 -0.787 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.896 8.926 -1.794 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.041 9.095 1.199 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.641 9.212 0.152 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.209 6.911 1.538 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.402 6.865 -0.017 1.00 0.00 H new ATOM 83 N GLY A 6 6.708 7.802 -1.132 1.00 0.00 N ATOM 84 CA GLY A 6 8.072 7.974 -0.646 1.00 0.00 C ATOM 85 C GLY A 6 8.718 6.615 -0.385 1.00 0.00 C ATOM 86 O GLY A 6 9.912 6.526 -0.099 1.00 0.00 O ATOM 0 H GLY A 6 6.621 7.744 -2.147 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.659 8.528 -1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.067 8.564 0.271 1.00 0.00 H new ATOM 90 N TYR A 7 7.914 5.560 -0.498 1.00 0.00 N ATOM 91 CA TYR A 7 8.396 4.196 -0.283 1.00 0.00 C ATOM 92 C TYR A 7 8.367 3.415 -1.593 1.00 0.00 C ATOM 93 O TYR A 7 7.467 3.598 -2.415 1.00 0.00 O ATOM 94 CB TYR A 7 7.523 3.484 0.757 1.00 0.00 C ATOM 95 CG TYR A 7 7.852 3.999 2.138 1.00 0.00 C ATOM 96 CD1 TYR A 7 7.504 5.304 2.503 1.00 0.00 C ATOM 97 CD2 TYR A 7 8.503 3.167 3.058 1.00 0.00 C ATOM 98 CE1 TYR A 7 7.810 5.779 3.786 1.00 0.00 C ATOM 99 CE2 TYR A 7 8.807 3.638 4.338 1.00 0.00 C ATOM 100 CZ TYR A 7 8.463 4.945 4.702 1.00 0.00 C ATOM 101 OH TYR A 7 8.765 5.411 5.965 1.00 0.00 O ATOM 0 H TYR A 7 6.925 5.623 -0.737 1.00 0.00 H new ATOM 0 HA TYR A 7 9.422 4.245 0.083 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.469 3.653 0.537 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.690 2.408 0.711 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.999 5.946 1.796 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.771 2.159 2.777 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.542 6.787 4.068 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.307 2.994 5.046 1.00 0.00 H new ATOM 0 HH TYR A 7 9.216 4.706 6.475 1.00 0.00 H new ATOM 111 N ALA A 8 9.353 2.544 -1.777 1.00 0.00 N ATOM 112 CA ALA A 8 9.438 1.733 -2.989 1.00 0.00 C ATOM 113 C ALA A 8 9.237 0.260 -2.656 1.00 0.00 C ATOM 114 O ALA A 8 9.821 -0.256 -1.703 1.00 0.00 O ATOM 115 CB ALA A 8 10.803 1.928 -3.650 1.00 0.00 C ATOM 0 H ALA A 8 10.103 2.381 -1.105 1.00 0.00 H new ATOM 0 HA ALA A 8 8.654 2.050 -3.677 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.860 1.321 -4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.935 2.978 -3.910 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.589 1.624 -2.958 1.00 0.00 H new ATOM 121 N TYR A 9 8.403 -0.411 -3.443 1.00 0.00 N ATOM 122 CA TYR A 9 8.132 -1.823 -3.217 1.00 0.00 C ATOM 123 C TYR A 9 9.392 -2.656 -3.407 1.00 0.00 C ATOM 124 O TYR A 9 10.085 -2.526 -4.416 1.00 0.00 O ATOM 125 CB TYR A 9 7.053 -2.317 -4.181 1.00 0.00 C ATOM 126 CG TYR A 9 6.822 -3.793 -3.957 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.112 -4.224 -2.828 1.00 0.00 C ATOM 128 CD2 TYR A 9 7.312 -4.731 -4.875 1.00 0.00 C ATOM 129 CE1 TYR A 9 5.891 -5.590 -2.620 1.00 0.00 C ATOM 130 CE2 TYR A 9 7.090 -6.097 -4.664 1.00 0.00 C ATOM 131 CZ TYR A 9 6.379 -6.527 -3.538 1.00 0.00 C ATOM 132 OH TYR A 9 6.161 -7.873 -3.332 1.00 0.00 O ATOM 0 H TYR A 9 7.908 -0.003 -4.236 1.00 0.00 H new ATOM 0 HA TYR A 9 7.784 -1.936 -2.190 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.127 -1.764 -4.023 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.360 -2.137 -5.211 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.736 -3.502 -2.119 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.861 -4.401 -5.745 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.343 -5.922 -1.750 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.468 -6.820 -5.371 1.00 0.00 H new ATOM 0 HH TYR A 9 6.565 -8.385 -4.063 1.00 0.00 H new ATOM 142 N ASN A 10 9.673 -3.519 -2.435 1.00 0.00 N ATOM 143 CA ASN A 10 10.843 -4.385 -2.505 1.00 0.00 C ATOM 144 C ASN A 10 10.417 -5.850 -2.645 1.00 0.00 C ATOM 145 O ASN A 10 9.848 -6.412 -1.709 1.00 0.00 O ATOM 146 CB ASN A 10 11.687 -4.238 -1.243 1.00 0.00 C ATOM 147 CG ASN A 10 12.876 -3.335 -1.525 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.721 -2.122 -1.674 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.061 -3.865 -1.625 1.00 0.00 N ATOM 0 H ASN A 10 9.109 -3.636 -1.594 1.00 0.00 H new ATOM 0 HA ASN A 10 11.429 -4.090 -3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.084 -3.820 -0.437 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.032 -5.216 -0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.868 -3.275 -1.828 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.182 -4.870 -1.500 1.00 0.00 H new ATOM 156 N PRO A 11 10.661 -6.490 -3.770 1.00 0.00 N ATOM 157 CA PRO A 11 10.263 -7.909 -3.955 1.00 0.00 C ATOM 158 C PRO A 11 11.173 -8.847 -3.173 1.00 0.00 C ATOM 159 O PRO A 11 10.742 -9.894 -2.691 1.00 0.00 O ATOM 160 CB PRO A 11 10.368 -8.131 -5.464 1.00 0.00 C ATOM 161 CG PRO A 11 11.349 -7.119 -5.958 1.00 0.00 C ATOM 162 CD PRO A 11 11.346 -5.955 -4.963 1.00 0.00 C ATOM 0 HA PRO A 11 9.261 -8.117 -3.581 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.705 -9.143 -5.688 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.399 -8.004 -5.946 1.00 0.00 H new ATOM 0 HG2 PRO A 11 12.345 -7.555 -6.035 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.075 -6.773 -6.955 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.360 -5.632 -4.727 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.822 -5.089 -5.367 1.00 0.00 H new ATOM 170 N VAL A 12 12.435 -8.453 -3.040 1.00 0.00 N ATOM 171 CA VAL A 12 13.404 -9.251 -2.302 1.00 0.00 C ATOM 172 C VAL A 12 13.020 -9.331 -0.828 1.00 0.00 C ATOM 173 O VAL A 12 13.069 -10.401 -0.221 1.00 0.00 O ATOM 174 CB VAL A 12 14.800 -8.637 -2.437 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.765 -9.347 -1.487 1.00 0.00 C ATOM 176 CG2 VAL A 12 15.290 -8.800 -3.877 1.00 0.00 C ATOM 0 H VAL A 12 12.809 -7.589 -3.432 1.00 0.00 H new ATOM 0 HA VAL A 12 13.410 -10.258 -2.719 1.00 0.00 H new ATOM 0 HB VAL A 12 14.757 -7.578 -2.184 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.759 -8.909 -1.584 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.416 -9.232 -0.461 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.809 -10.407 -1.738 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.284 -8.363 -3.975 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.333 -9.860 -4.129 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.603 -8.293 -4.555 1.00 0.00 H new ATOM 186 N LEU A 13 12.643 -8.189 -0.254 1.00 0.00 N ATOM 187 CA LEU A 13 12.261 -8.145 1.153 1.00 0.00 C ATOM 188 C LEU A 13 10.797 -8.558 1.316 1.00 0.00 C ATOM 189 O LEU A 13 10.383 -9.004 2.386 1.00 0.00 O ATOM 190 CB LEU A 13 12.467 -6.734 1.711 1.00 0.00 C ATOM 191 CG LEU A 13 13.919 -6.295 1.500 1.00 0.00 C ATOM 192 CD1 LEU A 13 14.105 -4.875 2.037 1.00 0.00 C ATOM 193 CD2 LEU A 13 14.864 -7.245 2.243 1.00 0.00 C ATOM 0 H LEU A 13 12.595 -7.292 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 13 12.890 -8.842 1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.792 -6.036 1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.223 -6.715 2.773 1.00 0.00 H new ATOM 0 HG LEU A 13 14.148 -6.319 0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 13 15.138 -4.562 1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.439 -4.195 1.506 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.870 -4.855 3.101 1.00 0.00 H new ATOM 0 HD21 LEU A 13 15.895 -6.927 2.089 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.634 -7.227 3.308 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.736 -8.258 1.861 1.00 0.00 H new ATOM 205 N GLY A 14 10.026 -8.425 0.238 1.00 0.00 N ATOM 206 CA GLY A 14 8.614 -8.805 0.257 1.00 0.00 C ATOM 207 C GLY A 14 7.717 -7.707 0.831 1.00 0.00 C ATOM 208 O GLY A 14 6.506 -7.897 0.950 1.00 0.00 O ATOM 0 H GLY A 14 10.353 -8.059 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.291 -9.040 -0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.494 -9.713 0.848 1.00 0.00 H new ATOM 212 N ILE A 15 8.301 -6.564 1.185 1.00 0.00 N ATOM 213 CA ILE A 15 7.515 -5.462 1.741 1.00 0.00 C ATOM 214 C ILE A 15 7.963 -4.122 1.163 1.00 0.00 C ATOM 215 O ILE A 15 8.882 -4.065 0.344 1.00 0.00 O ATOM 216 CB ILE A 15 7.612 -5.446 3.278 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.842 -4.648 3.757 1.00 0.00 C ATOM 218 CG2 ILE A 15 7.715 -6.884 3.793 1.00 0.00 C ATOM 219 CD1 ILE A 15 10.113 -5.139 3.056 1.00 0.00 C ATOM 0 H ILE A 15 9.300 -6.377 1.099 1.00 0.00 H new ATOM 0 HA ILE A 15 6.473 -5.620 1.462 1.00 0.00 H new ATOM 0 HB ILE A 15 6.717 -4.963 3.670 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.695 -3.587 3.554 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.952 -4.753 4.836 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.784 -6.877 4.881 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.830 -7.444 3.489 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.604 -7.357 3.376 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.969 -4.563 3.408 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.268 -6.194 3.281 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.007 -5.010 1.979 1.00 0.00 H new ATOM 231 N CYS A 16 7.309 -3.048 1.597 1.00 0.00 N ATOM 232 CA CYS A 16 7.649 -1.713 1.118 1.00 0.00 C ATOM 233 C CYS A 16 8.746 -1.112 1.995 1.00 0.00 C ATOM 234 O CYS A 16 8.700 -1.231 3.220 1.00 0.00 O ATOM 235 CB CYS A 16 6.412 -0.810 1.165 1.00 0.00 C ATOM 236 SG CYS A 16 5.060 -1.569 0.225 1.00 0.00 S ATOM 0 H CYS A 16 6.547 -3.076 2.274 1.00 0.00 H new ATOM 0 HA CYS A 16 8.004 -1.787 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.105 -0.653 2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.650 0.170 0.751 1.00 0.00 H new ATOM 241 N THR A 17 9.729 -0.470 1.365 1.00 0.00 N ATOM 242 CA THR A 17 10.832 0.141 2.108 1.00 0.00 C ATOM 243 C THR A 17 11.020 1.596 1.699 1.00 0.00 C ATOM 244 O THR A 17 10.617 2.006 0.613 1.00 0.00 O ATOM 245 CB THR A 17 12.124 -0.638 1.858 1.00 0.00 C ATOM 246 OG1 THR A 17 12.434 -0.607 0.471 1.00 0.00 O ATOM 247 CG2 THR A 17 11.942 -2.084 2.314 1.00 0.00 C ATOM 0 H THR A 17 9.785 -0.360 0.353 1.00 0.00 H new ATOM 0 HA THR A 17 10.589 0.109 3.170 1.00 0.00 H new ATOM 0 HB THR A 17 12.940 -0.183 2.420 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.146 -1.445 0.053 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.862 -2.640 2.136 1.00 0.00 H new ATOM 0 HG22 THR A 17 11.706 -2.103 3.378 1.00 0.00 H new ATOM 0 HG23 THR A 17 11.127 -2.542 1.754 1.00 0.00 H new ATOM 255 N ILE A 18 11.625 2.376 2.591 1.00 0.00 N ATOM 256 CA ILE A 18 11.849 3.791 2.332 1.00 0.00 C ATOM 257 C ILE A 18 13.077 3.986 1.443 1.00 0.00 C ATOM 258 O ILE A 18 14.067 3.266 1.574 1.00 0.00 O ATOM 259 CB ILE A 18 12.042 4.532 3.660 1.00 0.00 C ATOM 260 CG1 ILE A 18 11.698 6.017 3.494 1.00 0.00 C ATOM 261 CG2 ILE A 18 13.498 4.399 4.112 1.00 0.00 C ATOM 262 CD1 ILE A 18 11.707 6.696 4.864 1.00 0.00 C ATOM 0 H ILE A 18 11.967 2.052 3.496 1.00 0.00 H new ATOM 0 HA ILE A 18 10.980 4.196 1.813 1.00 0.00 H new ATOM 0 HB ILE A 18 11.380 4.094 4.407 1.00 0.00 H new ATOM 0 HG12 ILE A 18 12.420 6.497 2.833 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.718 6.125 3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 18 13.635 4.926 5.056 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.743 3.345 4.245 1.00 0.00 H new ATOM 0 HG23 ILE A 18 14.154 4.831 3.357 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.463 7.752 4.748 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.969 6.221 5.510 1.00 0.00 H new ATOM 0 HD13 ILE A 18 12.696 6.599 5.311 1.00 0.00 H new ATOM 274 N THR A 19 12.997 4.956 0.538 1.00 0.00 N ATOM 275 CA THR A 19 14.102 5.236 -0.376 1.00 0.00 C ATOM 276 C THR A 19 14.822 6.516 0.017 1.00 0.00 C ATOM 277 O THR A 19 15.679 7.016 -0.712 1.00 0.00 O ATOM 278 CB THR A 19 13.577 5.369 -1.802 1.00 0.00 C ATOM 279 OG1 THR A 19 12.613 6.413 -1.852 1.00 0.00 O ATOM 280 CG2 THR A 19 12.933 4.053 -2.241 1.00 0.00 C ATOM 0 H THR A 19 12.184 5.559 0.417 1.00 0.00 H new ATOM 0 HA THR A 19 14.807 4.407 -0.319 1.00 0.00 H new ATOM 0 HB THR A 19 14.404 5.603 -2.473 1.00 0.00 H new ATOM 0 HG1 THR A 19 12.275 6.502 -2.767 1.00 0.00 H new ATOM 0 HG21 THR A 19 12.559 4.153 -3.260 1.00 0.00 H new ATOM 0 HG22 THR A 19 13.674 3.255 -2.203 1.00 0.00 H new ATOM 0 HG23 THR A 19 12.106 3.812 -1.573 1.00 0.00 H new ATOM 288 N LEU A 20 14.455 7.033 1.170 1.00 0.00 N ATOM 289 CA LEU A 20 15.049 8.264 1.683 1.00 0.00 C ATOM 290 C LEU A 20 15.984 7.959 2.851 1.00 0.00 C ATOM 291 O LEU A 20 15.575 7.360 3.846 1.00 0.00 O ATOM 292 CB LEU A 20 13.938 9.221 2.136 1.00 0.00 C ATOM 293 CG LEU A 20 14.540 10.517 2.698 1.00 0.00 C ATOM 294 CD1 LEU A 20 15.368 11.215 1.619 1.00 0.00 C ATOM 295 CD2 LEU A 20 13.406 11.445 3.140 1.00 0.00 C ATOM 0 H LEU A 20 13.745 6.623 1.777 1.00 0.00 H new ATOM 0 HA LEU A 20 15.630 8.734 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.284 9.452 1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.323 8.739 2.896 1.00 0.00 H new ATOM 0 HG LEU A 20 15.181 10.280 3.547 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.792 12.134 2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 20 16.173 10.555 1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.730 11.454 0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 20 13.826 12.368 3.540 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.771 11.676 2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.812 10.953 3.910 1.00 0.00 H new ATOM 307 N SER A 21 17.238 8.379 2.721 1.00 0.00 N ATOM 308 CA SER A 21 18.224 8.152 3.772 1.00 0.00 C ATOM 309 C SER A 21 19.265 9.267 3.775 1.00 0.00 C ATOM 310 O SER A 21 19.646 9.776 2.721 1.00 0.00 O ATOM 311 CB SER A 21 18.916 6.806 3.557 1.00 0.00 C ATOM 312 OG SER A 21 19.879 6.605 4.583 1.00 0.00 O ATOM 0 H SER A 21 17.594 8.875 1.904 1.00 0.00 H new ATOM 0 HA SER A 21 17.710 8.145 4.733 1.00 0.00 H new ATOM 0 HB2 SER A 21 18.182 6.000 3.568 1.00 0.00 H new ATOM 0 HB3 SER A 21 19.398 6.784 2.580 1.00 0.00 H new ATOM 0 HG SER A 21 20.324 5.742 4.450 1.00 0.00 H new ATOM 318 N ARG A 22 19.722 9.643 4.966 1.00 0.00 N ATOM 319 CA ARG A 22 20.721 10.699 5.090 1.00 0.00 C ATOM 320 C ARG A 22 21.496 10.553 6.396 1.00 0.00 C ATOM 321 O ARG A 22 22.649 10.159 6.337 1.00 0.00 O ATOM 322 CB ARG A 22 20.041 12.069 5.049 1.00 0.00 C ATOM 323 CG ARG A 22 21.103 13.164 4.915 1.00 0.00 C ATOM 324 CD ARG A 22 20.442 14.538 5.043 1.00 0.00 C ATOM 325 NE ARG A 22 19.989 14.752 6.412 1.00 0.00 N ATOM 326 CZ ARG A 22 20.832 15.144 7.361 1.00 0.00 C ATOM 327 NH1 ARG A 22 20.406 15.330 8.580 1.00 0.00 N ATOM 328 NH2 ARG A 22 22.090 15.348 7.073 1.00 0.00 N ATOM 329 OXT ARG A 22 20.924 10.835 7.436 1.00 0.00 O ATOM 0 H ARG A 22 19.420 9.236 5.851 1.00 0.00 H new ATOM 0 HA ARG A 22 21.417 10.614 4.256 1.00 0.00 H new ATOM 0 HB2 ARG A 22 19.347 12.117 4.210 1.00 0.00 H new ATOM 0 HB3 ARG A 22 19.457 12.224 5.956 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.865 13.042 5.685 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.607 13.080 3.952 1.00 0.00 H new ATOM 0 HD2 ARG A 22 21.149 15.318 4.760 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.598 14.609 4.357 1.00 0.00 H new ATOM 0 HE ARG A 22 19.008 14.598 6.645 1.00 0.00 H new ATOM 0 HH11 ARG A 22 19.424 15.174 8.806 1.00 0.00 H new ATOM 0 HH12 ARG A 22 21.055 15.631 9.307 1.00 0.00 H new ATOM 0 HH21 ARG A 22 22.424 15.206 6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 22 22.738 15.649 7.801 1.00 0.00 H new TER 343 ARG A 22