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 Set 1.1: A 10 ASN : amide:sc= 0.406 K(o=0.89,f=-1.9) USER MOD Set 1.2: A 17 THR OG1 : rot -99:sc= 0.489 USER MOD Single : A 1 GLN : amide:sc= -3.89! C(o=-3.9!,f=-4.7!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -3.26! C(o=-3.3!,f=-5.5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 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 0.928 -4.891 -6.198 1.00 0.00 N ATOM 2 CA GLN A 1 1.972 -4.311 -5.362 1.00 0.00 C ATOM 3 C GLN A 1 1.772 -2.805 -5.231 1.00 0.00 C ATOM 4 O GLN A 1 1.836 -2.073 -6.218 1.00 0.00 O ATOM 5 CB GLN A 1 3.349 -4.604 -5.971 1.00 0.00 C ATOM 6 CG GLN A 1 4.393 -3.652 -5.382 1.00 0.00 C ATOM 7 CD GLN A 1 4.443 -2.359 -6.192 1.00 0.00 C ATOM 8 OE1 GLN A 1 4.390 -2.394 -7.421 1.00 0.00 O ATOM 9 NE2 GLN A 1 4.540 -1.216 -5.572 1.00 0.00 N ATOM 0 H1 GLN A 1 1.077 -5.917 -6.278 1.00 0.00 H new ATOM 0 H2 GLN A 1 -0.002 -4.709 -5.769 1.00 0.00 H new ATOM 0 H3 GLN A 1 0.962 -4.461 -7.144 1.00 0.00 H new ATOM 0 HA GLN A 1 1.915 -4.758 -4.370 1.00 0.00 H new ATOM 0 HB2 GLN A 1 3.632 -5.637 -5.771 1.00 0.00 H new ATOM 0 HB3 GLN A 1 3.309 -4.489 -7.054 1.00 0.00 H new ATOM 0 HG2 GLN A 1 4.148 -3.430 -4.343 1.00 0.00 H new ATOM 0 HG3 GLN A 1 5.373 -4.129 -5.384 1.00 0.00 H new ATOM 0 HE21 GLN A 1 4.584 -1.191 -4.553 1.00 0.00 H new ATOM 0 HE22 GLN A 1 4.572 -0.347 -6.106 1.00 0.00 H new ATOM 18 N TRP A 2 1.527 -2.349 -4.007 1.00 0.00 N ATOM 19 CA TRP A 2 1.318 -0.928 -3.761 1.00 0.00 C ATOM 20 C TRP A 2 2.004 -0.496 -2.469 1.00 0.00 C ATOM 21 O TRP A 2 1.847 -1.136 -1.429 1.00 0.00 O ATOM 22 CB TRP A 2 -0.178 -0.625 -3.663 1.00 0.00 C ATOM 23 CG TRP A 2 -0.371 0.836 -3.416 1.00 0.00 C ATOM 24 CD1 TRP A 2 -0.474 1.781 -4.380 1.00 0.00 C ATOM 25 CD2 TRP A 2 -0.480 1.537 -2.144 1.00 0.00 C ATOM 26 NE1 TRP A 2 -0.642 3.016 -3.779 1.00 0.00 N ATOM 27 CE2 TRP A 2 -0.651 2.917 -2.403 1.00 0.00 C ATOM 28 CE3 TRP A 2 -0.449 1.113 -0.804 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -0.785 3.844 -1.367 1.00 0.00 C ATOM 30 CZ3 TRP A 2 -0.582 2.041 0.241 1.00 0.00 C ATOM 31 CH2 TRP A 2 -0.751 3.405 -0.041 1.00 0.00 C ATOM 0 H TRP A 2 1.469 -2.938 -3.176 1.00 0.00 H new ATOM 0 HA TRP A 2 1.750 -0.374 -4.594 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.681 -0.919 -4.584 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.626 -1.204 -2.856 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.432 1.600 -5.444 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.746 3.892 -4.291 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.322 0.065 -0.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.914 4.893 -1.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.554 1.703 1.267 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.855 4.115 0.766 1.00 0.00 H new ATOM 42 N CYS A 3 2.758 0.599 -2.543 1.00 0.00 N ATOM 43 CA CYS A 3 3.459 1.122 -1.374 1.00 0.00 C ATOM 44 C CYS A 3 2.979 2.534 -1.055 1.00 0.00 C ATOM 45 O CYS A 3 2.617 3.296 -1.951 1.00 0.00 O ATOM 46 CB CYS A 3 4.970 1.156 -1.628 1.00 0.00 C ATOM 47 SG CYS A 3 5.592 -0.519 -1.918 1.00 0.00 S ATOM 0 H CYS A 3 2.898 1.139 -3.397 1.00 0.00 H new ATOM 0 HA CYS A 3 3.246 0.465 -0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.187 1.787 -2.490 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.480 1.598 -0.772 1.00 0.00 H new ATOM 52 N GLN A 4 2.997 2.879 0.226 1.00 0.00 N ATOM 53 CA GLN A 4 2.583 4.205 0.661 1.00 0.00 C ATOM 54 C GLN A 4 3.611 5.236 0.209 1.00 0.00 C ATOM 55 O GLN A 4 4.755 4.891 -0.074 1.00 0.00 O ATOM 56 CB GLN A 4 2.448 4.238 2.190 1.00 0.00 C ATOM 57 CG GLN A 4 3.264 3.105 2.817 1.00 0.00 C ATOM 58 CD GLN A 4 2.511 1.784 2.701 1.00 0.00 C ATOM 59 OE1 GLN A 4 1.281 1.767 2.720 1.00 0.00 O ATOM 60 NE2 GLN A 4 3.179 0.669 2.582 1.00 0.00 N ATOM 0 H GLN A 4 3.293 2.260 0.980 1.00 0.00 H new ATOM 0 HA GLN A 4 1.616 4.442 0.216 1.00 0.00 H new ATOM 0 HB2 GLN A 4 2.793 5.199 2.572 1.00 0.00 H new ATOM 0 HB3 GLN A 4 1.400 4.140 2.472 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.231 3.025 2.320 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.462 3.328 3.865 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.199 0.685 2.566 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.681 -0.218 2.505 1.00 0.00 H new ATOM 69 N PRO A 5 3.241 6.482 0.132 1.00 0.00 N ATOM 70 CA PRO A 5 4.185 7.552 -0.293 1.00 0.00 C ATOM 71 C PRO A 5 5.342 7.685 0.693 1.00 0.00 C ATOM 72 O PRO A 5 5.150 7.588 1.905 1.00 0.00 O ATOM 73 CB PRO A 5 3.322 8.819 -0.327 1.00 0.00 C ATOM 74 CG PRO A 5 2.136 8.517 0.528 1.00 0.00 C ATOM 75 CD PRO A 5 1.903 7.011 0.427 1.00 0.00 C ATOM 0 HA PRO A 5 4.650 7.346 -1.257 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.872 9.679 0.055 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.020 9.061 -1.346 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.317 8.813 1.561 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.260 9.069 0.186 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.504 6.602 1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.191 6.766 -0.361 1.00 0.00 H new ATOM 83 N GLY A 6 6.545 7.886 0.167 1.00 0.00 N ATOM 84 CA GLY A 6 7.728 8.004 1.012 1.00 0.00 C ATOM 85 C GLY A 6 8.365 6.632 1.232 1.00 0.00 C ATOM 86 O GLY A 6 9.443 6.522 1.815 1.00 0.00 O ATOM 0 H GLY A 6 6.727 7.970 -0.833 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.449 8.676 0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.455 8.443 1.971 1.00 0.00 H new ATOM 90 N TYR A 7 7.685 5.592 0.753 1.00 0.00 N ATOM 91 CA TYR A 7 8.176 4.222 0.886 1.00 0.00 C ATOM 92 C TYR A 7 8.493 3.635 -0.486 1.00 0.00 C ATOM 93 O TYR A 7 7.801 3.916 -1.464 1.00 0.00 O ATOM 94 CB TYR A 7 7.121 3.352 1.581 1.00 0.00 C ATOM 95 CG TYR A 7 7.063 3.697 3.050 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.530 4.922 3.466 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.542 2.786 3.999 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.482 5.238 4.829 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.493 3.100 5.361 1.00 0.00 C ATOM 100 CZ TYR A 7 6.966 4.327 5.777 1.00 0.00 C ATOM 101 OH TYR A 7 6.918 4.639 7.120 1.00 0.00 O ATOM 0 H TYR A 7 6.791 5.672 0.269 1.00 0.00 H new ATOM 0 HA TYR A 7 9.086 4.238 1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.145 3.510 1.122 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.365 2.297 1.455 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.156 5.624 2.736 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.950 1.839 3.679 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.072 6.184 5.150 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.862 2.395 6.091 1.00 0.00 H new ATOM 0 HH TYR A 7 7.293 3.899 7.641 1.00 0.00 H new ATOM 111 N ALA A 8 9.540 2.816 -0.546 1.00 0.00 N ATOM 112 CA ALA A 8 9.944 2.189 -1.801 1.00 0.00 C ATOM 113 C ALA A 8 9.715 0.683 -1.736 1.00 0.00 C ATOM 114 O ALA A 8 10.073 0.033 -0.754 1.00 0.00 O ATOM 115 CB ALA A 8 11.422 2.469 -2.075 1.00 0.00 C ATOM 0 H ALA A 8 10.121 2.572 0.256 1.00 0.00 H new ATOM 0 HA ALA A 8 9.342 2.607 -2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.714 1.997 -3.013 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.582 3.545 -2.145 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.026 2.065 -1.262 1.00 0.00 H new ATOM 121 N TYR A 9 9.111 0.133 -2.785 1.00 0.00 N ATOM 122 CA TYR A 9 8.838 -1.298 -2.828 1.00 0.00 C ATOM 123 C TYR A 9 10.134 -2.098 -2.813 1.00 0.00 C ATOM 124 O TYR A 9 11.051 -1.822 -3.587 1.00 0.00 O ATOM 125 CB TYR A 9 8.043 -1.649 -4.085 1.00 0.00 C ATOM 126 CG TYR A 9 7.809 -3.141 -4.125 1.00 0.00 C ATOM 127 CD1 TYR A 9 6.852 -3.718 -3.281 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.542 -3.947 -5.006 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.627 -5.100 -3.318 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.317 -5.329 -5.042 1.00 0.00 C ATOM 131 CZ TYR A 9 7.360 -5.904 -4.198 1.00 0.00 C ATOM 132 OH TYR A 9 7.138 -7.266 -4.235 1.00 0.00 O ATOM 0 H TYR A 9 8.804 0.651 -3.608 1.00 0.00 H new ATOM 0 HA TYR A 9 8.254 -1.554 -1.944 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.090 -1.119 -4.087 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.587 -1.330 -4.974 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.287 -3.097 -2.601 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.280 -3.503 -5.657 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.888 -5.545 -2.668 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.882 -5.951 -5.721 1.00 0.00 H new ATOM 0 HH TYR A 9 7.729 -7.676 -4.901 1.00 0.00 H new ATOM 142 N ASN A 10 10.194 -3.096 -1.936 1.00 0.00 N ATOM 143 CA ASN A 10 11.372 -3.945 -1.832 1.00 0.00 C ATOM 144 C ASN A 10 11.041 -5.377 -2.263 1.00 0.00 C ATOM 145 O ASN A 10 10.284 -6.063 -1.576 1.00 0.00 O ATOM 146 CB ASN A 10 11.877 -3.969 -0.393 1.00 0.00 C ATOM 147 CG ASN A 10 13.064 -3.033 -0.252 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.903 -1.812 -0.263 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.258 -3.539 -0.135 1.00 0.00 N ATOM 0 H ASN A 10 9.442 -3.335 -1.290 1.00 0.00 H new ATOM 0 HA ASN A 10 12.142 -3.537 -2.487 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.081 -3.667 0.287 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.166 -4.983 -0.116 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.067 -2.923 -0.052 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.384 -4.551 -0.127 1.00 0.00 H new ATOM 156 N PRO A 11 11.573 -5.859 -3.367 1.00 0.00 N ATOM 157 CA PRO A 11 11.281 -7.242 -3.827 1.00 0.00 C ATOM 158 C PRO A 11 12.014 -8.274 -2.977 1.00 0.00 C ATOM 159 O PRO A 11 11.522 -9.380 -2.757 1.00 0.00 O ATOM 160 CB PRO A 11 11.754 -7.256 -5.281 1.00 0.00 C ATOM 161 CG PRO A 11 12.788 -6.185 -5.385 1.00 0.00 C ATOM 162 CD PRO A 11 12.507 -5.168 -4.278 1.00 0.00 C ATOM 0 HA PRO A 11 10.227 -7.503 -3.737 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.170 -8.228 -5.547 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.925 -7.066 -5.963 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.788 -6.605 -5.275 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.749 -5.707 -6.364 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.423 -4.880 -3.763 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.067 -4.256 -4.680 1.00 0.00 H new ATOM 170 N VAL A 12 13.190 -7.889 -2.488 1.00 0.00 N ATOM 171 CA VAL A 12 13.986 -8.771 -1.646 1.00 0.00 C ATOM 172 C VAL A 12 13.258 -9.058 -0.335 1.00 0.00 C ATOM 173 O VAL A 12 13.207 -10.201 0.119 1.00 0.00 O ATOM 174 CB VAL A 12 15.341 -8.127 -1.349 1.00 0.00 C ATOM 175 CG1 VAL A 12 16.079 -8.951 -0.294 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.174 -8.084 -2.633 1.00 0.00 C ATOM 0 H VAL A 12 13.610 -6.975 -2.661 1.00 0.00 H new ATOM 0 HA VAL A 12 14.140 -9.710 -2.177 1.00 0.00 H new ATOM 0 HB VAL A 12 15.188 -7.114 -0.977 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.045 -8.491 -0.083 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.486 -8.986 0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.233 -9.964 -0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.141 -7.625 -2.424 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.326 -9.098 -3.002 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.650 -7.498 -3.388 1.00 0.00 H new ATOM 186 N LEU A 13 12.704 -8.009 0.272 1.00 0.00 N ATOM 187 CA LEU A 13 11.991 -8.162 1.535 1.00 0.00 C ATOM 188 C LEU A 13 10.548 -8.598 1.279 1.00 0.00 C ATOM 189 O LEU A 13 9.904 -9.189 2.146 1.00 0.00 O ATOM 190 CB LEU A 13 12.001 -6.842 2.310 1.00 0.00 C ATOM 191 CG LEU A 13 13.443 -6.371 2.525 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.437 -5.040 3.281 1.00 0.00 C ATOM 193 CD2 LEU A 13 14.214 -7.412 3.342 1.00 0.00 C ATOM 0 H LEU A 13 12.735 -7.055 -0.087 1.00 0.00 H new ATOM 0 HA LEU A 13 12.494 -8.927 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.440 -6.085 1.762 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.505 -6.972 3.272 1.00 0.00 H new ATOM 0 HG LEU A 13 13.925 -6.243 1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.463 -4.704 3.434 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.894 -4.294 2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.950 -5.173 4.247 1.00 0.00 H new ATOM 0 HD21 LEU A 13 15.239 -7.071 3.491 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.731 -7.545 4.310 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.222 -8.362 2.807 1.00 0.00 H new ATOM 205 N GLY A 14 10.055 -8.320 0.074 1.00 0.00 N ATOM 206 CA GLY A 14 8.695 -8.701 -0.302 1.00 0.00 C ATOM 207 C GLY A 14 7.649 -7.689 0.172 1.00 0.00 C ATOM 208 O GLY A 14 6.454 -7.892 -0.036 1.00 0.00 O ATOM 0 H GLY A 14 10.575 -7.834 -0.657 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.635 -8.799 -1.386 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.466 -9.680 0.120 1.00 0.00 H new ATOM 212 N ILE A 15 8.093 -6.606 0.804 1.00 0.00 N ATOM 213 CA ILE A 15 7.162 -5.586 1.290 1.00 0.00 C ATOM 214 C ILE A 15 7.696 -4.182 1.016 1.00 0.00 C ATOM 215 O ILE A 15 8.771 -4.017 0.441 1.00 0.00 O ATOM 216 CB ILE A 15 6.885 -5.778 2.792 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.928 -5.046 3.658 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.915 -7.270 3.126 1.00 0.00 C ATOM 219 CD1 ILE A 15 9.348 -5.430 3.233 1.00 0.00 C ATOM 0 H ILE A 15 9.077 -6.411 0.991 1.00 0.00 H new ATOM 0 HA ILE A 15 6.223 -5.700 0.749 1.00 0.00 H new ATOM 0 HB ILE A 15 5.904 -5.357 3.011 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.794 -3.968 3.565 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.777 -5.296 4.708 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.719 -7.409 4.189 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.152 -7.788 2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.896 -7.678 2.881 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.070 -4.902 3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.485 -6.505 3.350 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.502 -5.156 2.189 1.00 0.00 H new ATOM 231 N CYS A 16 6.936 -3.173 1.434 1.00 0.00 N ATOM 232 CA CYS A 16 7.343 -1.787 1.229 1.00 0.00 C ATOM 233 C CYS A 16 8.150 -1.301 2.430 1.00 0.00 C ATOM 234 O CYS A 16 7.769 -1.542 3.575 1.00 0.00 O ATOM 235 CB CYS A 16 6.102 -0.902 1.061 1.00 0.00 C ATOM 236 SG CYS A 16 5.057 -1.555 -0.268 1.00 0.00 S ATOM 0 H CYS A 16 6.043 -3.288 1.913 1.00 0.00 H new ATOM 0 HA CYS A 16 7.958 -1.727 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.540 -0.867 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.402 0.120 0.831 1.00 0.00 H new ATOM 241 N THR A 17 9.266 -0.620 2.163 1.00 0.00 N ATOM 242 CA THR A 17 10.114 -0.110 3.241 1.00 0.00 C ATOM 243 C THR A 17 10.377 1.380 3.066 1.00 0.00 C ATOM 244 O THR A 17 10.334 1.904 1.953 1.00 0.00 O ATOM 245 CB THR A 17 11.441 -0.870 3.264 1.00 0.00 C ATOM 246 OG1 THR A 17 12.111 -0.692 2.023 1.00 0.00 O ATOM 247 CG2 THR A 17 11.172 -2.356 3.498 1.00 0.00 C ATOM 0 H THR A 17 9.600 -0.411 1.222 1.00 0.00 H new ATOM 0 HA THR A 17 9.593 -0.260 4.187 1.00 0.00 H new ATOM 0 HB THR A 17 12.068 -0.486 4.069 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.954 -1.472 1.451 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.117 -2.899 3.515 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.661 -2.488 4.452 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.545 -2.743 2.695 1.00 0.00 H new ATOM 255 N ILE A 18 10.631 2.055 4.181 1.00 0.00 N ATOM 256 CA ILE A 18 10.882 3.489 4.159 1.00 0.00 C ATOM 257 C ILE A 18 12.251 3.786 3.558 1.00 0.00 C ATOM 258 O ILE A 18 13.153 2.949 3.604 1.00 0.00 O ATOM 259 CB ILE A 18 10.811 4.047 5.584 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.454 5.538 5.547 1.00 0.00 C ATOM 261 CG2 ILE A 18 12.167 3.870 6.268 1.00 0.00 C ATOM 262 CD1 ILE A 18 10.237 6.043 6.974 1.00 0.00 C ATOM 0 H ILE A 18 10.668 1.633 5.109 1.00 0.00 H new ATOM 0 HA ILE A 18 10.121 3.966 3.542 1.00 0.00 H new ATOM 0 HB ILE A 18 10.044 3.508 6.139 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.253 6.103 5.067 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.553 5.693 4.953 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.118 4.267 7.282 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.420 2.811 6.305 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.931 4.406 5.705 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.983 7.103 6.950 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.423 5.485 7.438 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.150 5.901 7.553 1.00 0.00 H new ATOM 274 N THR A 19 12.395 4.983 2.998 1.00 0.00 N ATOM 275 CA THR A 19 13.658 5.387 2.388 1.00 0.00 C ATOM 276 C THR A 19 14.097 6.743 2.932 1.00 0.00 C ATOM 277 O THR A 19 13.277 7.521 3.417 1.00 0.00 O ATOM 278 CB THR A 19 13.494 5.475 0.868 1.00 0.00 C ATOM 279 OG1 THR A 19 12.537 6.476 0.554 1.00 0.00 O ATOM 280 CG2 THR A 19 13.017 4.126 0.328 1.00 0.00 C ATOM 0 H THR A 19 11.658 5.687 2.954 1.00 0.00 H new ATOM 0 HA THR A 19 14.418 4.644 2.630 1.00 0.00 H new ATOM 0 HB THR A 19 14.451 5.730 0.412 1.00 0.00 H new ATOM 0 HG1 THR A 19 12.432 6.535 -0.419 1.00 0.00 H new ATOM 0 HG21 THR A 19 12.900 4.188 -0.754 1.00 0.00 H new ATOM 0 HG22 THR A 19 13.751 3.357 0.570 1.00 0.00 H new ATOM 0 HG23 THR A 19 12.060 3.870 0.782 1.00 0.00 H new ATOM 288 N LEU A 20 15.394 7.017 2.843 1.00 0.00 N ATOM 289 CA LEU A 20 15.932 8.283 3.327 1.00 0.00 C ATOM 290 C LEU A 20 16.921 8.861 2.317 1.00 0.00 C ATOM 291 O LEU A 20 16.540 9.627 1.431 1.00 0.00 O ATOM 292 CB LEU A 20 16.624 8.066 4.681 1.00 0.00 C ATOM 293 CG LEU A 20 17.194 9.390 5.212 1.00 0.00 C ATOM 294 CD1 LEU A 20 16.064 10.402 5.408 1.00 0.00 C ATOM 295 CD2 LEU A 20 17.883 9.137 6.554 1.00 0.00 C ATOM 0 H LEU A 20 16.088 6.385 2.443 1.00 0.00 H new ATOM 0 HA LEU A 20 15.113 8.992 3.452 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.913 7.656 5.398 1.00 0.00 H new ATOM 0 HB3 LEU A 20 17.426 7.335 4.573 1.00 0.00 H new ATOM 0 HG LEU A 20 17.911 9.788 4.494 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.475 11.338 5.785 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.567 10.582 4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.343 10.008 6.125 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.290 10.073 6.936 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.159 8.739 7.265 1.00 0.00 H new ATOM 0 HD23 LEU A 20 18.692 8.419 6.418 1.00 0.00 H new ATOM 307 N SER A 21 18.189 8.490 2.453 1.00 0.00 N ATOM 308 CA SER A 21 19.221 8.977 1.543 1.00 0.00 C ATOM 309 C SER A 21 18.968 8.473 0.126 1.00 0.00 C ATOM 310 O SER A 21 19.421 9.076 -0.847 1.00 0.00 O ATOM 311 CB SER A 21 20.597 8.510 2.015 1.00 0.00 C ATOM 312 OG SER A 21 20.663 7.092 1.938 1.00 0.00 O ATOM 0 H SER A 21 18.526 7.858 3.179 1.00 0.00 H new ATOM 0 HA SER A 21 19.190 10.067 1.539 1.00 0.00 H new ATOM 0 HB2 SER A 21 21.377 8.956 1.398 1.00 0.00 H new ATOM 0 HB3 SER A 21 20.774 8.839 3.039 1.00 0.00 H new ATOM 0 HG SER A 21 21.545 6.789 2.238 1.00 0.00 H new ATOM 318 N ARG A 22 18.242 7.364 0.020 1.00 0.00 N ATOM 319 CA ARG A 22 17.935 6.785 -1.282 1.00 0.00 C ATOM 320 C ARG A 22 16.951 5.628 -1.138 1.00 0.00 C ATOM 321 O ARG A 22 16.915 5.036 -0.071 1.00 0.00 O ATOM 322 CB ARG A 22 19.224 6.290 -1.949 1.00 0.00 C ATOM 323 CG ARG A 22 19.874 5.209 -1.083 1.00 0.00 C ATOM 324 CD ARG A 22 21.188 4.763 -1.726 1.00 0.00 C ATOM 325 NE ARG A 22 21.826 3.735 -0.912 1.00 0.00 N ATOM 326 CZ ARG A 22 23.000 3.214 -1.258 1.00 0.00 C ATOM 327 NH1 ARG A 22 23.550 2.295 -0.512 1.00 0.00 N ATOM 328 NH2 ARG A 22 23.601 3.621 -2.342 1.00 0.00 N ATOM 329 OXT ARG A 22 16.249 5.350 -2.097 1.00 0.00 O ATOM 0 H ARG A 22 17.858 6.852 0.814 1.00 0.00 H new ATOM 0 HA ARG A 22 17.478 7.555 -1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 22 19.002 5.891 -2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 22 19.915 7.122 -2.088 1.00 0.00 H new ATOM 0 HG2 ARG A 22 20.060 5.594 -0.080 1.00 0.00 H new ATOM 0 HG3 ARG A 22 19.201 4.358 -0.978 1.00 0.00 H new ATOM 0 HD2 ARG A 22 20.998 4.378 -2.728 1.00 0.00 H new ATOM 0 HD3 ARG A 22 21.856 5.617 -1.834 1.00 0.00 H new ATOM 0 HE ARG A 22 21.364 3.410 -0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 22 23.080 1.977 0.335 1.00 0.00 H new ATOM 0 HH12 ARG A 22 24.450 1.895 -0.776 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.171 4.339 -2.925 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.501 3.221 -2.607 1.00 0.00 H new TER 343 ARG A 22