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= -0.493 K(o=-0.49,f=-1.2) 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=-5.5!) 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 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 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 0.680 -3.862 -5.790 1.00 0.00 N ATOM 2 CA GLN A 1 0.899 -3.572 -4.378 1.00 0.00 C ATOM 3 C GLN A 1 1.182 -2.086 -4.174 1.00 0.00 C ATOM 4 O GLN A 1 2.321 -1.637 -4.314 1.00 0.00 O ATOM 5 CB GLN A 1 2.074 -4.397 -3.852 1.00 0.00 C ATOM 6 CG GLN A 1 1.548 -5.682 -3.209 1.00 0.00 C ATOM 7 CD GLN A 1 0.870 -5.363 -1.881 1.00 0.00 C ATOM 8 OE1 GLN A 1 -0.325 -5.068 -1.846 1.00 0.00 O ATOM 9 NE2 GLN A 1 1.567 -5.404 -0.777 1.00 0.00 N ATOM 0 H1 GLN A 1 0.489 -4.877 -5.910 1.00 0.00 H new ATOM 0 H2 GLN A 1 -0.133 -3.313 -6.135 1.00 0.00 H new ATOM 0 H3 GLN A 1 1.528 -3.603 -6.333 1.00 0.00 H new ATOM 0 HA GLN A 1 -0.004 -3.836 -3.827 1.00 0.00 H new ATOM 0 HB2 GLN A 1 2.756 -4.638 -4.667 1.00 0.00 H new ATOM 0 HB3 GLN A 1 2.641 -3.818 -3.123 1.00 0.00 H new ATOM 0 HG2 GLN A 1 0.841 -6.170 -3.879 1.00 0.00 H new ATOM 0 HG3 GLN A 1 2.369 -6.380 -3.049 1.00 0.00 H new ATOM 0 HE21 GLN A 1 2.557 -5.649 -0.808 1.00 0.00 H new ATOM 0 HE22 GLN A 1 1.121 -5.192 0.116 1.00 0.00 H new ATOM 18 N TRP A 2 0.140 -1.333 -3.845 1.00 0.00 N ATOM 19 CA TRP A 2 0.285 0.100 -3.625 1.00 0.00 C ATOM 20 C TRP A 2 1.111 0.374 -2.372 1.00 0.00 C ATOM 21 O TRP A 2 0.829 -0.167 -1.302 1.00 0.00 O ATOM 22 CB TRP A 2 -1.095 0.745 -3.479 1.00 0.00 C ATOM 23 CG TRP A 2 -0.943 2.213 -3.238 1.00 0.00 C ATOM 24 CD1 TRP A 2 -0.827 3.152 -4.205 1.00 0.00 C ATOM 25 CD2 TRP A 2 -0.899 2.923 -1.968 1.00 0.00 C ATOM 26 NE1 TRP A 2 -0.709 4.394 -3.607 1.00 0.00 N ATOM 27 CE2 TRP A 2 -0.748 4.305 -2.229 1.00 0.00 C ATOM 28 CE3 TRP A 2 -0.971 2.506 -0.627 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -0.673 5.241 -1.197 1.00 0.00 C ATOM 30 CZ3 TRP A 2 -0.896 3.445 0.415 1.00 0.00 C ATOM 31 CH2 TRP A 2 -0.748 4.810 0.130 1.00 0.00 C ATOM 0 H TRP A 2 -0.809 -1.688 -3.725 1.00 0.00 H new ATOM 0 HA TRP A 2 0.801 0.529 -4.484 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.684 0.574 -4.380 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.636 0.285 -2.652 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.827 2.963 -5.268 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.606 5.269 -4.121 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.085 1.457 -0.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.558 6.291 -1.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.953 3.114 1.441 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.692 5.527 0.935 1.00 0.00 H new ATOM 42 N CYS A 3 2.129 1.219 -2.517 1.00 0.00 N ATOM 43 CA CYS A 3 2.997 1.570 -1.397 1.00 0.00 C ATOM 44 C CYS A 3 2.974 3.077 -1.158 1.00 0.00 C ATOM 45 O CYS A 3 3.169 3.871 -2.077 1.00 0.00 O ATOM 46 CB CYS A 3 4.424 1.078 -1.681 1.00 0.00 C ATOM 47 SG CYS A 3 4.384 -0.733 -1.764 1.00 0.00 S ATOM 0 H CYS A 3 2.372 1.672 -3.398 1.00 0.00 H new ATOM 0 HA CYS A 3 2.633 1.084 -0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.792 1.495 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.105 1.409 -0.897 1.00 0.00 H new ATOM 52 N GLN A 4 2.720 3.455 0.091 1.00 0.00 N ATOM 53 CA GLN A 4 2.655 4.860 0.470 1.00 0.00 C ATOM 54 C GLN A 4 3.926 5.587 0.045 1.00 0.00 C ATOM 55 O GLN A 4 4.980 4.972 -0.082 1.00 0.00 O ATOM 56 CB GLN A 4 2.482 4.972 1.993 1.00 0.00 C ATOM 57 CG GLN A 4 3.398 3.970 2.700 1.00 0.00 C ATOM 58 CD GLN A 4 2.743 2.593 2.761 1.00 0.00 C ATOM 59 OE1 GLN A 4 1.516 2.488 2.805 1.00 0.00 O ATOM 60 NE2 GLN A 4 3.491 1.524 2.765 1.00 0.00 N ATOM 0 H GLN A 4 2.556 2.805 0.859 1.00 0.00 H new ATOM 0 HA GLN A 4 1.804 5.321 -0.032 1.00 0.00 H new ATOM 0 HB2 GLN A 4 2.716 5.985 2.320 1.00 0.00 H new ATOM 0 HB3 GLN A 4 1.444 4.782 2.264 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.349 3.903 2.172 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.618 4.319 3.709 1.00 0.00 H new ATOM 0 HE21 GLN A 4 4.507 1.612 2.729 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.060 0.600 2.805 1.00 0.00 H new ATOM 69 N PRO A 5 3.861 6.876 -0.174 1.00 0.00 N ATOM 70 CA PRO A 5 5.060 7.658 -0.585 1.00 0.00 C ATOM 71 C PRO A 5 6.113 7.656 0.517 1.00 0.00 C ATOM 72 O PRO A 5 5.784 7.599 1.703 1.00 0.00 O ATOM 73 CB PRO A 5 4.517 9.068 -0.847 1.00 0.00 C ATOM 74 CG PRO A 5 3.226 9.144 -0.102 1.00 0.00 C ATOM 75 CD PRO A 5 2.661 7.726 -0.072 1.00 0.00 C ATOM 0 HA PRO A 5 5.556 7.242 -1.462 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.216 9.828 -0.499 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.365 9.238 -1.913 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.383 9.521 0.909 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.534 9.828 -0.594 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.109 7.533 0.848 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.973 7.550 -0.899 1.00 0.00 H new ATOM 83 N GLY A 6 7.377 7.686 0.120 1.00 0.00 N ATOM 84 CA GLY A 6 8.467 7.652 1.085 1.00 0.00 C ATOM 85 C GLY A 6 8.910 6.211 1.320 1.00 0.00 C ATOM 86 O GLY A 6 9.914 5.958 1.986 1.00 0.00 O ATOM 0 H GLY A 6 7.672 7.733 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.306 8.244 0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.146 8.100 2.025 1.00 0.00 H new ATOM 90 N TYR A 7 8.154 5.271 0.752 1.00 0.00 N ATOM 91 CA TYR A 7 8.467 3.852 0.879 1.00 0.00 C ATOM 92 C TYR A 7 8.891 3.297 -0.476 1.00 0.00 C ATOM 93 O TYR A 7 8.396 3.737 -1.513 1.00 0.00 O ATOM 94 CB TYR A 7 7.245 3.087 1.387 1.00 0.00 C ATOM 95 CG TYR A 7 7.034 3.382 2.853 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.569 4.639 3.257 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.303 2.395 3.809 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.377 4.910 4.616 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.108 2.667 5.169 1.00 0.00 C ATOM 100 CZ TYR A 7 6.647 3.925 5.572 1.00 0.00 C ATOM 101 OH TYR A 7 6.458 4.193 6.913 1.00 0.00 O ATOM 0 H TYR A 7 7.320 5.470 0.199 1.00 0.00 H new ATOM 0 HA TYR A 7 9.282 3.732 1.592 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.361 3.374 0.817 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.386 2.016 1.238 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.358 5.400 2.520 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.661 1.425 3.498 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.020 5.881 4.927 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.314 1.906 5.907 1.00 0.00 H new ATOM 0 HH TYR A 7 6.691 3.401 7.441 1.00 0.00 H new ATOM 111 N ALA A 8 9.816 2.343 -0.460 1.00 0.00 N ATOM 112 CA ALA A 8 10.310 1.749 -1.700 1.00 0.00 C ATOM 113 C ALA A 8 10.137 0.233 -1.691 1.00 0.00 C ATOM 114 O ALA A 8 10.423 -0.433 -0.697 1.00 0.00 O ATOM 115 CB ALA A 8 11.788 2.087 -1.887 1.00 0.00 C ATOM 0 H ALA A 8 10.237 1.966 0.389 1.00 0.00 H new ATOM 0 HA ALA A 8 9.729 2.161 -2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.149 1.641 -2.814 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.911 3.169 -1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.360 1.693 -1.047 1.00 0.00 H new ATOM 121 N TYR A 9 9.665 -0.298 -2.813 1.00 0.00 N ATOM 122 CA TYR A 9 9.452 -1.735 -2.945 1.00 0.00 C ATOM 123 C TYR A 9 10.752 -2.503 -2.760 1.00 0.00 C ATOM 124 O TYR A 9 11.770 -2.182 -3.372 1.00 0.00 O ATOM 125 CB TYR A 9 8.881 -2.060 -4.324 1.00 0.00 C ATOM 126 CG TYR A 9 8.675 -3.552 -4.436 1.00 0.00 C ATOM 127 CD1 TYR A 9 7.552 -4.147 -3.846 1.00 0.00 C ATOM 128 CD2 TYR A 9 9.603 -4.345 -5.127 1.00 0.00 C ATOM 129 CE1 TYR A 9 7.354 -5.527 -3.947 1.00 0.00 C ATOM 130 CE2 TYR A 9 9.403 -5.728 -5.228 1.00 0.00 C ATOM 131 CZ TYR A 9 8.279 -6.318 -4.639 1.00 0.00 C ATOM 132 OH TYR A 9 8.083 -7.681 -4.738 1.00 0.00 O ATOM 0 H TYR A 9 9.423 0.243 -3.643 1.00 0.00 H new ATOM 0 HA TYR A 9 8.748 -2.036 -2.169 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.936 -1.538 -4.472 1.00 0.00 H new ATOM 0 HB3 TYR A 9 9.561 -1.715 -5.103 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.838 -3.538 -3.312 1.00 0.00 H new ATOM 0 HD2 TYR A 9 10.471 -3.890 -5.581 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.488 -5.983 -3.491 1.00 0.00 H new ATOM 0 HE2 TYR A 9 10.117 -6.339 -5.761 1.00 0.00 H new ATOM 0 HH TYR A 9 8.816 -8.080 -5.251 1.00 0.00 H new ATOM 142 N ASN A 10 10.695 -3.534 -1.923 1.00 0.00 N ATOM 143 CA ASN A 10 11.857 -4.373 -1.670 1.00 0.00 C ATOM 144 C ASN A 10 11.598 -5.786 -2.206 1.00 0.00 C ATOM 145 O ASN A 10 10.711 -6.475 -1.701 1.00 0.00 O ATOM 146 CB ASN A 10 12.135 -4.458 -0.172 1.00 0.00 C ATOM 147 CG ASN A 10 13.447 -3.760 0.146 1.00 0.00 C ATOM 148 OD1 ASN A 10 13.561 -2.544 -0.006 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.456 -4.468 0.568 1.00 0.00 N ATOM 0 H ASN A 10 9.857 -3.807 -1.410 1.00 0.00 H new ATOM 0 HA ASN A 10 12.718 -3.933 -2.173 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.321 -3.995 0.386 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.182 -5.501 0.140 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.346 -4.015 0.774 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.356 -5.475 0.692 1.00 0.00 H new ATOM 156 N PRO A 11 12.318 -6.242 -3.208 1.00 0.00 N ATOM 157 CA PRO A 11 12.090 -7.601 -3.766 1.00 0.00 C ATOM 158 C PRO A 11 12.573 -8.689 -2.815 1.00 0.00 C ATOM 159 O PRO A 11 12.010 -9.782 -2.770 1.00 0.00 O ATOM 160 CB PRO A 11 12.867 -7.597 -5.086 1.00 0.00 C ATOM 161 CG PRO A 11 13.911 -6.540 -4.944 1.00 0.00 C ATOM 162 CD PRO A 11 13.417 -5.542 -3.898 1.00 0.00 C ATOM 0 HA PRO A 11 11.033 -7.820 -3.915 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.320 -8.570 -5.275 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.207 -7.384 -5.927 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.861 -6.978 -4.637 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.084 -6.041 -5.898 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.212 -5.269 -3.203 1.00 0.00 H new ATOM 0 HD3 PRO A 11 13.070 -4.619 -4.363 1.00 0.00 H new ATOM 170 N VAL A 12 13.608 -8.374 -2.043 1.00 0.00 N ATOM 171 CA VAL A 12 14.143 -9.326 -1.079 1.00 0.00 C ATOM 172 C VAL A 12 13.103 -9.633 -0.007 1.00 0.00 C ATOM 173 O VAL A 12 12.888 -10.791 0.352 1.00 0.00 O ATOM 174 CB VAL A 12 15.403 -8.756 -0.425 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.828 -9.659 0.736 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.529 -8.693 -1.460 1.00 0.00 C ATOM 0 H VAL A 12 14.089 -7.475 -2.066 1.00 0.00 H new ATOM 0 HA VAL A 12 14.395 -10.248 -1.603 1.00 0.00 H new ATOM 0 HB VAL A 12 15.197 -7.754 -0.049 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.726 -9.254 1.203 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.026 -9.706 1.473 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.035 -10.661 0.361 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.428 -8.287 -0.996 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.735 -9.696 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 12 16.227 -8.051 -2.288 1.00 0.00 H new ATOM 186 N LEU A 13 12.460 -8.584 0.503 1.00 0.00 N ATOM 187 CA LEU A 13 11.444 -8.747 1.539 1.00 0.00 C ATOM 188 C LEU A 13 10.090 -9.068 0.911 1.00 0.00 C ATOM 189 O LEU A 13 9.226 -9.668 1.549 1.00 0.00 O ATOM 190 CB LEU A 13 11.326 -7.462 2.365 1.00 0.00 C ATOM 191 CG LEU A 13 12.681 -7.114 2.990 1.00 0.00 C ATOM 192 CD1 LEU A 13 12.554 -5.812 3.786 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.127 -8.240 3.928 1.00 0.00 C ATOM 0 H LEU A 13 12.624 -7.619 0.218 1.00 0.00 H new ATOM 0 HA LEU A 13 11.743 -9.571 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.987 -6.642 1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.578 -7.590 3.147 1.00 0.00 H new ATOM 0 HG LEU A 13 13.420 -6.992 2.198 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.517 -5.563 4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.243 -5.007 3.120 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.811 -5.938 4.574 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.091 -7.986 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.389 -8.368 4.719 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.219 -9.168 3.364 1.00 0.00 H new ATOM 205 N GLY A 14 9.913 -8.659 -0.341 1.00 0.00 N ATOM 206 CA GLY A 14 8.660 -8.901 -1.048 1.00 0.00 C ATOM 207 C GLY A 14 7.616 -7.847 -0.685 1.00 0.00 C ATOM 208 O GLY A 14 6.487 -7.886 -1.173 1.00 0.00 O ATOM 0 H GLY A 14 10.617 -8.161 -0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.837 -8.888 -2.124 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.283 -9.893 -0.799 1.00 0.00 H new ATOM 212 N ILE A 15 8.005 -6.907 0.170 1.00 0.00 N ATOM 213 CA ILE A 15 7.101 -5.842 0.592 1.00 0.00 C ATOM 214 C ILE A 15 7.815 -4.494 0.564 1.00 0.00 C ATOM 215 O ILE A 15 9.027 -4.431 0.357 1.00 0.00 O ATOM 216 CB ILE A 15 6.564 -6.121 2.004 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.718 -6.460 2.959 1.00 0.00 C ATOM 218 CG2 ILE A 15 5.600 -7.309 1.945 1.00 0.00 C ATOM 219 CD1 ILE A 15 8.571 -5.215 3.244 1.00 0.00 C ATOM 0 H ILE A 15 8.936 -6.860 0.583 1.00 0.00 H new ATOM 0 HA ILE A 15 6.262 -5.810 -0.103 1.00 0.00 H new ATOM 0 HB ILE A 15 6.050 -5.232 2.370 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.319 -6.855 3.893 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.340 -7.241 2.522 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.214 -7.514 2.943 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.772 -7.073 1.277 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.127 -8.187 1.572 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.383 -5.478 3.923 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.987 -4.837 2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.950 -4.445 3.702 1.00 0.00 H new ATOM 231 N CYS A 16 7.061 -3.417 0.761 1.00 0.00 N ATOM 232 CA CYS A 16 7.648 -2.082 0.749 1.00 0.00 C ATOM 233 C CYS A 16 8.130 -1.686 2.138 1.00 0.00 C ATOM 234 O CYS A 16 7.477 -1.970 3.142 1.00 0.00 O ATOM 235 CB CYS A 16 6.631 -1.050 0.251 1.00 0.00 C ATOM 236 SG CYS A 16 6.296 -1.323 -1.507 1.00 0.00 S ATOM 0 H CYS A 16 6.055 -3.441 0.929 1.00 0.00 H new ATOM 0 HA CYS A 16 8.501 -2.103 0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.707 -1.130 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.016 -0.042 0.406 1.00 0.00 H new ATOM 241 N THR A 17 9.279 -1.015 2.179 1.00 0.00 N ATOM 242 CA THR A 17 9.853 -0.564 3.438 1.00 0.00 C ATOM 243 C THR A 17 10.181 0.921 3.354 1.00 0.00 C ATOM 244 O THR A 17 10.371 1.463 2.264 1.00 0.00 O ATOM 245 CB THR A 17 11.127 -1.353 3.747 1.00 0.00 C ATOM 246 OG1 THR A 17 12.083 -1.128 2.720 1.00 0.00 O ATOM 247 CG2 THR A 17 10.797 -2.845 3.823 1.00 0.00 C ATOM 0 H THR A 17 9.828 -0.773 1.354 1.00 0.00 H new ATOM 0 HA THR A 17 9.128 -0.730 4.235 1.00 0.00 H new ATOM 0 HB THR A 17 11.537 -1.024 4.702 1.00 0.00 H new ATOM 0 HG1 THR A 17 12.900 -1.632 2.918 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.704 -3.408 4.043 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.064 -3.016 4.611 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.387 -3.176 2.869 1.00 0.00 H new ATOM 255 N ILE A 18 10.235 1.579 4.505 1.00 0.00 N ATOM 256 CA ILE A 18 10.528 3.004 4.539 1.00 0.00 C ATOM 257 C ILE A 18 11.964 3.255 4.096 1.00 0.00 C ATOM 258 O ILE A 18 12.863 2.470 4.402 1.00 0.00 O ATOM 259 CB ILE A 18 10.327 3.547 5.955 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.103 5.063 5.908 1.00 0.00 C ATOM 261 CG2 ILE A 18 11.570 3.248 6.794 1.00 0.00 C ATOM 262 CD1 ILE A 18 9.718 5.565 7.301 1.00 0.00 C ATOM 0 H ILE A 18 10.081 1.153 5.419 1.00 0.00 H new ATOM 0 HA ILE A 18 9.849 3.516 3.858 1.00 0.00 H new ATOM 0 HB ILE A 18 9.455 3.068 6.400 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.008 5.565 5.566 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.316 5.303 5.193 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.429 3.634 7.804 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.730 2.171 6.837 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.438 3.726 6.341 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.559 6.643 7.268 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.801 5.072 7.625 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.520 5.338 8.004 1.00 0.00 H new ATOM 274 N THR A 19 12.176 4.349 3.377 1.00 0.00 N ATOM 275 CA THR A 19 13.510 4.686 2.905 1.00 0.00 C ATOM 276 C THR A 19 13.715 6.198 2.909 1.00 0.00 C ATOM 277 O THR A 19 12.777 6.961 2.680 1.00 0.00 O ATOM 278 CB THR A 19 13.717 4.139 1.489 1.00 0.00 C ATOM 279 OG1 THR A 19 15.038 4.437 1.057 1.00 0.00 O ATOM 280 CG2 THR A 19 12.706 4.777 0.538 1.00 0.00 C ATOM 0 H THR A 19 11.448 5.012 3.110 1.00 0.00 H new ATOM 0 HA THR A 19 14.239 4.233 3.577 1.00 0.00 H new ATOM 0 HB THR A 19 13.572 3.059 1.491 1.00 0.00 H new ATOM 0 HG1 THR A 19 15.173 4.086 0.152 1.00 0.00 H new ATOM 0 HG21 THR A 19 12.856 4.386 -0.468 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.695 4.543 0.871 1.00 0.00 H new ATOM 0 HG23 THR A 19 12.845 5.858 0.531 1.00 0.00 H new ATOM 288 N LEU A 20 14.946 6.620 3.179 1.00 0.00 N ATOM 289 CA LEU A 20 15.268 8.042 3.219 1.00 0.00 C ATOM 290 C LEU A 20 16.534 8.325 2.413 1.00 0.00 C ATOM 291 O LEU A 20 17.338 9.180 2.784 1.00 0.00 O ATOM 292 CB LEU A 20 15.468 8.499 4.669 1.00 0.00 C ATOM 293 CG LEU A 20 16.332 7.480 5.428 1.00 0.00 C ATOM 294 CD1 LEU A 20 16.813 8.105 6.738 1.00 0.00 C ATOM 295 CD2 LEU A 20 15.529 6.207 5.742 1.00 0.00 C ATOM 0 H LEU A 20 15.733 6.001 3.372 1.00 0.00 H new ATOM 0 HA LEU A 20 14.437 8.595 2.780 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.946 9.478 4.687 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.502 8.607 5.161 1.00 0.00 H new ATOM 0 HG LEU A 20 17.182 7.211 4.802 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.427 7.386 7.281 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.403 8.995 6.521 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.952 8.380 7.347 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.162 5.501 6.279 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.667 6.463 6.358 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.188 5.753 4.812 1.00 0.00 H new ATOM 307 N SER A 21 16.703 7.606 1.310 1.00 0.00 N ATOM 308 CA SER A 21 17.874 7.791 0.462 1.00 0.00 C ATOM 309 C SER A 21 17.888 9.198 -0.127 1.00 0.00 C ATOM 310 O SER A 21 16.850 9.725 -0.527 1.00 0.00 O ATOM 311 CB SER A 21 17.869 6.763 -0.670 1.00 0.00 C ATOM 312 OG SER A 21 18.978 7.001 -1.526 1.00 0.00 O ATOM 0 H SER A 21 16.049 6.894 0.983 1.00 0.00 H new ATOM 0 HA SER A 21 18.767 7.653 1.072 1.00 0.00 H new ATOM 0 HB2 SER A 21 17.921 5.754 -0.261 1.00 0.00 H new ATOM 0 HB3 SER A 21 16.939 6.831 -1.234 1.00 0.00 H new ATOM 0 HG SER A 21 18.978 6.342 -2.252 1.00 0.00 H new ATOM 318 N ARG A 22 19.071 9.802 -0.179 1.00 0.00 N ATOM 319 CA ARG A 22 19.207 11.148 -0.721 1.00 0.00 C ATOM 320 C ARG A 22 18.961 11.146 -2.226 1.00 0.00 C ATOM 321 O ARG A 22 19.759 10.558 -2.937 1.00 0.00 O ATOM 322 CB ARG A 22 20.610 11.691 -0.430 1.00 0.00 C ATOM 323 CG ARG A 22 20.735 13.114 -0.981 1.00 0.00 C ATOM 324 CD ARG A 22 22.072 13.715 -0.544 1.00 0.00 C ATOM 325 NE ARG A 22 22.089 13.917 0.900 1.00 0.00 N ATOM 326 CZ ARG A 22 23.174 14.370 1.518 1.00 0.00 C ATOM 327 NH1 ARG A 22 23.165 14.543 2.811 1.00 0.00 N ATOM 328 NH2 ARG A 22 24.251 14.642 0.830 1.00 0.00 N ATOM 329 OXT ARG A 22 17.976 11.731 -2.647 1.00 0.00 O ATOM 0 H ARG A 22 19.943 9.384 0.145 1.00 0.00 H new ATOM 0 HA ARG A 22 18.465 11.788 -0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 22 20.796 11.689 0.644 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.362 11.047 -0.885 1.00 0.00 H new ATOM 0 HG2 ARG A 22 20.668 13.101 -2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 22 19.912 13.729 -0.618 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.888 13.054 -0.835 1.00 0.00 H new ATOM 0 HD3 ARG A 22 22.235 14.665 -1.053 1.00 0.00 H new ATOM 0 HE ARG A 22 21.253 13.707 1.445 1.00 0.00 H new ATOM 0 HH11 ARG A 22 22.324 14.330 3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 22 23.999 14.891 3.285 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.258 14.506 -0.181 1.00 0.00 H new ATOM 0 HH22 ARG A 22 25.085 14.990 1.304 1.00 0.00 H new TER 343 ARG A 22