USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 258 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 ARG N :NH3+ -175:sc= -0.166 (180deg=-0.202) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 96:sc= 0.271 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -4.94! C(o=-4.9!,f=-5.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 167:sc=-0.00611 (180deg=-0.213) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.319 10.355 6.570 1.00 0.00 N ATOM 2 CA ARG A 1 -12.785 9.145 7.298 1.00 0.00 C ATOM 3 C ARG A 1 -13.220 8.052 6.327 1.00 0.00 C ATOM 4 O ARG A 1 -13.109 6.862 6.624 1.00 0.00 O ATOM 5 CB ARG A 1 -13.950 9.539 8.207 1.00 0.00 C ATOM 6 CG ARG A 1 -15.173 10.033 7.454 1.00 0.00 C ATOM 7 CD ARG A 1 -16.390 10.119 8.362 1.00 0.00 C ATOM 8 NE ARG A 1 -17.382 11.066 7.858 1.00 0.00 N ATOM 9 CZ ARG A 1 -18.241 10.789 6.879 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.235 9.597 6.299 1.00 0.00 N ATOM 11 NH2 ARG A 1 -19.110 11.709 6.482 1.00 0.00 N ATOM 0 H1 ARG A 1 -11.950 11.049 7.251 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.566 10.090 5.903 1.00 0.00 H new ATOM 0 H3 ARG A 1 -13.114 10.773 6.046 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.963 8.748 7.894 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -14.232 8.679 8.815 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -13.617 10.319 8.892 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -14.967 11.014 7.027 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -15.385 9.361 6.622 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -16.844 9.132 8.454 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -16.076 10.420 9.362 1.00 0.00 H new ATOM 0 HE ARG A 1 -17.419 11.994 8.281 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -17.570 8.886 6.602 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -18.896 9.391 5.550 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -19.120 12.627 6.926 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -19.769 11.499 5.732 1.00 0.00 H new ATOM 27 N VAL A 2 -13.717 8.464 5.164 1.00 0.00 N ATOM 28 CA VAL A 2 -14.168 7.520 4.149 1.00 0.00 C ATOM 29 C VAL A 2 -13.026 6.619 3.689 1.00 0.00 C ATOM 30 O VAL A 2 -11.864 7.024 3.687 1.00 0.00 O ATOM 31 CB VAL A 2 -14.753 8.250 2.925 1.00 0.00 C ATOM 32 CG1 VAL A 2 -15.402 7.260 1.969 1.00 0.00 C ATOM 33 CG2 VAL A 2 -15.750 9.312 3.362 1.00 0.00 C ATOM 0 H VAL A 2 -13.817 9.445 4.902 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.947 6.911 4.608 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.937 8.745 2.398 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.809 7.796 1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.657 6.542 1.628 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -16.206 6.732 2.482 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.152 9.817 2.484 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -16.563 8.842 3.915 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.250 10.040 4.001 1.00 0.00 H new ATOM 43 N LYS A 3 -13.367 5.394 3.298 1.00 0.00 N ATOM 44 CA LYS A 3 -12.371 4.435 2.834 1.00 0.00 C ATOM 45 C LYS A 3 -12.418 4.299 1.316 1.00 0.00 C ATOM 46 O LYS A 3 -13.252 4.916 0.652 1.00 0.00 O ATOM 47 CB LYS A 3 -12.602 3.071 3.489 1.00 0.00 C ATOM 48 CG LYS A 3 -12.100 2.992 4.921 1.00 0.00 C ATOM 49 CD LYS A 3 -10.588 2.852 4.975 1.00 0.00 C ATOM 50 CE LYS A 3 -10.039 3.250 6.336 1.00 0.00 C ATOM 51 NZ LYS A 3 -9.683 2.064 7.161 1.00 0.00 N ATOM 0 H LYS A 3 -14.325 5.043 3.294 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.385 4.803 3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.668 2.846 3.474 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.105 2.303 2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.403 3.887 5.464 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.563 2.143 5.424 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.309 1.821 4.756 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.136 3.475 4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.157 3.877 6.202 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.780 3.850 6.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.313 2.379 8.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.529 1.479 7.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.957 1.504 6.669 1.00 0.00 H new ATOM 65 N ARG A 4 -11.517 3.488 0.770 1.00 0.00 N ATOM 66 CA ARG A 4 -11.458 3.274 -0.672 1.00 0.00 C ATOM 67 C ARG A 4 -12.211 2.006 -1.066 1.00 0.00 C ATOM 68 O ARG A 4 -13.300 2.071 -1.634 1.00 0.00 O ATOM 69 CB ARG A 4 -10.002 3.187 -1.137 1.00 0.00 C ATOM 70 CG ARG A 4 -9.679 4.110 -2.303 1.00 0.00 C ATOM 71 CD ARG A 4 -8.497 5.014 -1.990 1.00 0.00 C ATOM 72 NE ARG A 4 -7.260 4.257 -1.813 1.00 0.00 N ATOM 73 CZ ARG A 4 -6.529 3.787 -2.820 1.00 0.00 C ATOM 74 NH1 ARG A 4 -6.905 3.994 -4.075 1.00 0.00 N ATOM 75 NH2 ARG A 4 -5.417 3.110 -2.570 1.00 0.00 N ATOM 0 H ARG A 4 -10.819 2.969 1.303 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.936 4.123 -1.161 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.347 3.429 -0.300 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.782 2.159 -1.426 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.458 3.515 -3.189 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.552 4.719 -2.538 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.368 5.735 -2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.706 5.584 -1.084 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.938 4.078 -0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.759 4.516 -4.272 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.340 3.631 -4.843 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.123 2.950 -1.606 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.855 2.749 -3.341 1.00 0.00 H new ATOM 89 N VAL A 5 -11.623 0.854 -0.757 1.00 0.00 N ATOM 90 CA VAL A 5 -12.242 -0.428 -1.078 1.00 0.00 C ATOM 91 C VAL A 5 -11.806 -1.510 -0.094 1.00 0.00 C ATOM 92 O VAL A 5 -12.620 -2.032 0.669 1.00 0.00 O ATOM 93 CB VAL A 5 -11.894 -0.885 -2.510 1.00 0.00 C ATOM 94 CG1 VAL A 5 -12.810 -2.017 -2.947 1.00 0.00 C ATOM 95 CG2 VAL A 5 -11.980 0.282 -3.484 1.00 0.00 C ATOM 0 H VAL A 5 -10.721 0.782 -0.286 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.320 -0.282 -1.005 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.868 -1.254 -2.511 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.549 -2.326 -3.959 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.693 -2.862 -2.268 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.845 -1.676 -2.927 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.731 -0.063 -4.488 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.993 0.685 -3.480 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.278 1.060 -3.183 1.00 0.00 H new ATOM 105 N TRP A 6 -10.519 -1.840 -0.117 1.00 0.00 N ATOM 106 CA TRP A 6 -9.973 -2.859 0.775 1.00 0.00 C ATOM 107 C TRP A 6 -9.156 -2.214 1.895 1.00 0.00 C ATOM 108 O TRP A 6 -8.038 -1.750 1.669 1.00 0.00 O ATOM 109 CB TRP A 6 -9.098 -3.839 -0.008 1.00 0.00 C ATOM 110 CG TRP A 6 -9.611 -4.138 -1.385 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.911 -4.112 -1.798 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.832 -4.506 -2.528 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.989 -4.443 -3.130 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.726 -4.689 -3.600 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.465 -4.700 -2.750 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -9.297 -5.057 -4.873 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -7.040 -5.063 -4.015 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.953 -5.237 -5.062 1.00 0.00 C ATOM 0 H TRP A 6 -9.834 -1.417 -0.743 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.806 -3.404 1.219 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -8.091 -3.430 -0.086 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.021 -4.771 0.552 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.755 -3.867 -1.170 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.847 -4.497 -3.679 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.754 -4.569 -1.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.999 -5.195 -5.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.987 -5.215 -4.198 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.590 -5.519 -6.039 1.00 0.00 H new ATOM 129 N PRO A 7 -9.714 -2.153 3.119 1.00 0.00 N ATOM 130 CA PRO A 7 -9.042 -1.540 4.272 1.00 0.00 C ATOM 131 C PRO A 7 -7.858 -2.350 4.797 1.00 0.00 C ATOM 132 O PRO A 7 -6.847 -1.780 5.207 1.00 0.00 O ATOM 133 CB PRO A 7 -10.142 -1.473 5.345 1.00 0.00 C ATOM 134 CG PRO A 7 -11.419 -1.779 4.636 1.00 0.00 C ATOM 135 CD PRO A 7 -11.048 -2.653 3.477 1.00 0.00 C ATOM 0 HA PRO A 7 -8.617 -0.574 3.998 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.955 -2.192 6.142 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.178 -0.487 5.807 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.121 -2.286 5.298 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.905 -0.865 4.295 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.026 -3.707 3.754 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.754 -2.555 2.652 1.00 0.00 H new ATOM 143 N LEU A 8 -7.992 -3.673 4.812 1.00 0.00 N ATOM 144 CA LEU A 8 -6.927 -4.534 5.322 1.00 0.00 C ATOM 145 C LEU A 8 -6.074 -5.110 4.200 1.00 0.00 C ATOM 146 O LEU A 8 -4.858 -5.245 4.342 1.00 0.00 O ATOM 147 CB LEU A 8 -7.517 -5.667 6.164 1.00 0.00 C ATOM 148 CG LEU A 8 -8.648 -6.452 5.497 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.598 -7.914 5.910 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.997 -5.843 5.847 1.00 0.00 C ATOM 0 H LEU A 8 -8.819 -4.170 4.480 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.281 -3.917 5.946 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.717 -6.361 6.422 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.889 -5.248 7.099 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.516 -6.396 4.416 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.410 -8.457 5.426 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.643 -8.345 5.609 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.705 -7.990 6.992 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.790 -6.414 5.364 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.138 -5.868 6.928 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.031 -4.810 5.500 1.00 0.00 H new ATOM 162 N VAL A 9 -6.709 -5.458 3.091 1.00 0.00 N ATOM 163 CA VAL A 9 -5.999 -6.028 1.957 1.00 0.00 C ATOM 164 C VAL A 9 -4.848 -5.132 1.520 1.00 0.00 C ATOM 165 O VAL A 9 -3.684 -5.532 1.556 1.00 0.00 O ATOM 166 CB VAL A 9 -6.939 -6.262 0.763 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.225 -7.040 -0.328 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.200 -6.987 1.208 1.00 0.00 C ATOM 0 H VAL A 9 -7.714 -5.356 2.953 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.601 -6.988 2.286 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.231 -5.293 0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.904 -7.198 -1.166 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.355 -6.477 -0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.903 -8.005 0.064 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.852 -7.143 0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.932 -7.951 1.640 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.721 -6.387 1.954 1.00 0.00 H new ATOM 178 N ILE A 10 -5.183 -3.915 1.112 1.00 0.00 N ATOM 179 CA ILE A 10 -4.187 -2.953 0.669 1.00 0.00 C ATOM 180 C ILE A 10 -3.125 -2.732 1.742 1.00 0.00 C ATOM 181 O ILE A 10 -1.934 -2.644 1.444 1.00 0.00 O ATOM 182 CB ILE A 10 -4.834 -1.602 0.300 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.894 -1.802 -0.786 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.777 -0.608 -0.166 1.00 0.00 C ATOM 185 CD1 ILE A 10 -7.009 -0.783 -0.735 1.00 0.00 C ATOM 0 H ILE A 10 -6.143 -3.571 1.079 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.714 -3.368 -0.221 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.316 -1.196 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.414 -1.755 -1.764 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.320 -2.800 -0.687 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.255 0.338 -0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.053 -0.445 0.633 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.266 -1.005 -1.043 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.724 -0.985 -1.533 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.514 -0.844 0.229 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.594 0.217 -0.864 1.00 0.00 H new ATOM 197 N ARG A 11 -3.566 -2.647 2.991 1.00 0.00 N ATOM 198 CA ARG A 11 -2.660 -2.441 4.111 1.00 0.00 C ATOM 199 C ARG A 11 -1.629 -3.565 4.205 1.00 0.00 C ATOM 200 O ARG A 11 -0.597 -3.414 4.858 1.00 0.00 O ATOM 201 CB ARG A 11 -3.447 -2.342 5.420 1.00 0.00 C ATOM 202 CG ARG A 11 -2.634 -1.782 6.576 1.00 0.00 C ATOM 203 CD ARG A 11 -3.478 -0.888 7.469 1.00 0.00 C ATOM 204 NE ARG A 11 -2.657 -0.047 8.336 1.00 0.00 N ATOM 205 CZ ARG A 11 -2.000 1.032 7.916 1.00 0.00 C ATOM 206 NH1 ARG A 11 -2.065 1.404 6.643 1.00 0.00 N ATOM 207 NH2 ARG A 11 -1.276 1.741 8.771 1.00 0.00 N ATOM 0 H ARG A 11 -4.549 -2.718 3.253 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.128 -1.505 3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.321 -1.711 5.262 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.813 -3.332 5.690 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.224 -2.602 7.165 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.789 -1.215 6.187 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.116 -0.257 6.850 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.137 -1.505 8.081 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.583 -0.301 9.321 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.621 0.862 5.981 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.559 2.232 6.327 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.223 1.460 9.750 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.772 2.568 8.450 1.00 0.00 H new ATOM 221 N THR A 12 -1.908 -4.684 3.543 1.00 0.00 N ATOM 222 CA THR A 12 -0.997 -5.818 3.545 1.00 0.00 C ATOM 223 C THR A 12 0.076 -5.608 2.491 1.00 0.00 C ATOM 224 O THR A 12 1.271 -5.716 2.770 1.00 0.00 O ATOM 225 CB THR A 12 -1.754 -7.119 3.271 1.00 0.00 C ATOM 226 OG1 THR A 12 -3.115 -6.995 3.644 1.00 0.00 O ATOM 227 CG2 THR A 12 -1.183 -8.309 4.010 1.00 0.00 C ATOM 0 H THR A 12 -2.759 -4.827 2.999 1.00 0.00 H new ATOM 0 HA THR A 12 -0.531 -5.894 4.528 1.00 0.00 H new ATOM 0 HB THR A 12 -1.652 -7.293 2.200 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.650 -6.758 2.857 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.766 -9.199 3.772 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.147 -8.462 3.708 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.224 -8.125 5.084 1.00 0.00 H new ATOM 235 N VAL A 13 -0.366 -5.280 1.286 1.00 0.00 N ATOM 236 CA VAL A 13 0.539 -5.023 0.186 1.00 0.00 C ATOM 237 C VAL A 13 1.462 -3.864 0.532 1.00 0.00 C ATOM 238 O VAL A 13 2.631 -3.843 0.149 1.00 0.00 O ATOM 239 CB VAL A 13 -0.227 -4.683 -1.106 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.731 -4.540 -2.279 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.282 -5.741 -1.395 1.00 0.00 C ATOM 0 H VAL A 13 -1.354 -5.186 1.049 1.00 0.00 H new ATOM 0 HA VAL A 13 1.120 -5.930 0.019 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.731 -3.727 -0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.168 -4.300 -3.181 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.443 -3.741 -2.072 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.269 -5.477 -2.426 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.813 -5.484 -2.311 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.801 -6.712 -1.514 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.989 -5.786 -0.566 1.00 0.00 H new ATOM 251 N ILE A 14 0.922 -2.898 1.272 1.00 0.00 N ATOM 252 CA ILE A 14 1.683 -1.735 1.681 1.00 0.00 C ATOM 253 C ILE A 14 2.604 -2.070 2.849 1.00 0.00 C ATOM 254 O ILE A 14 3.732 -1.584 2.924 1.00 0.00 O ATOM 255 CB ILE A 14 0.757 -0.566 2.078 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.127 -0.166 0.896 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.571 0.627 2.560 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.095 0.953 1.216 1.00 0.00 C ATOM 0 H ILE A 14 -0.044 -2.904 1.598 1.00 0.00 H new ATOM 0 HA ILE A 14 2.285 -1.429 0.825 1.00 0.00 H new ATOM 0 HB ILE A 14 0.118 -0.896 2.897 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.508 0.141 0.065 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.690 -1.038 0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.898 1.439 2.835 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.163 0.337 3.428 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.236 0.960 1.763 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.689 1.184 0.332 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.755 0.643 2.026 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.539 1.839 1.521 1.00 0.00 H new ATOM 270 N ALA A 15 2.116 -2.909 3.754 1.00 0.00 N ATOM 271 CA ALA A 15 2.894 -3.315 4.917 1.00 0.00 C ATOM 272 C ALA A 15 3.777 -4.523 4.605 1.00 0.00 C ATOM 273 O ALA A 15 4.362 -5.120 5.506 1.00 0.00 O ATOM 274 CB ALA A 15 1.970 -3.623 6.086 1.00 0.00 C ATOM 0 H ALA A 15 1.184 -3.322 3.705 1.00 0.00 H new ATOM 0 HA ALA A 15 3.548 -2.486 5.189 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.563 -3.925 6.949 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.392 -2.734 6.337 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.292 -4.431 5.811 1.00 0.00 H new ATOM 280 N GLY A 16 3.863 -4.885 3.325 1.00 0.00 N ATOM 281 CA GLY A 16 4.674 -6.022 2.933 1.00 0.00 C ATOM 282 C GLY A 16 5.564 -5.741 1.732 1.00 0.00 C ATOM 283 O GLY A 16 6.456 -6.531 1.421 1.00 0.00 O ATOM 0 H GLY A 16 3.387 -4.412 2.557 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.297 -6.323 3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.020 -6.864 2.703 1.00 0.00 H new ATOM 287 N TYR A 17 5.327 -4.621 1.049 1.00 0.00 N ATOM 288 CA TYR A 17 6.124 -4.265 -0.123 1.00 0.00 C ATOM 289 C TYR A 17 6.657 -2.836 -0.023 1.00 0.00 C ATOM 290 O TYR A 17 7.694 -2.514 -0.601 1.00 0.00 O ATOM 291 CB TYR A 17 5.295 -4.421 -1.399 1.00 0.00 C ATOM 292 CG TYR A 17 5.058 -5.861 -1.797 1.00 0.00 C ATOM 293 CD1 TYR A 17 6.090 -6.790 -1.758 1.00 0.00 C ATOM 294 CD2 TYR A 17 3.802 -6.290 -2.210 1.00 0.00 C ATOM 295 CE1 TYR A 17 5.877 -8.106 -2.121 1.00 0.00 C ATOM 296 CE2 TYR A 17 3.584 -7.605 -2.574 1.00 0.00 C ATOM 297 CZ TYR A 17 4.623 -8.508 -2.528 1.00 0.00 C ATOM 298 OH TYR A 17 4.406 -9.819 -2.890 1.00 0.00 O ATOM 0 H TYR A 17 4.596 -3.950 1.285 1.00 0.00 H new ATOM 0 HA TYR A 17 6.975 -4.944 -0.161 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.333 -3.929 -1.259 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.801 -3.906 -2.216 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.074 -6.479 -1.439 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.985 -5.585 -2.247 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.690 -8.817 -2.086 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.603 -7.924 -2.893 1.00 0.00 H new ATOM 0 HH TYR A 17 3.468 -9.936 -3.150 1.00 0.00 H new ATOM 308 N ASN A 18 5.946 -1.984 0.710 1.00 0.00 N ATOM 309 CA ASN A 18 6.358 -0.594 0.875 1.00 0.00 C ATOM 310 C ASN A 18 7.293 -0.429 2.075 1.00 0.00 C ATOM 311 O ASN A 18 7.525 0.689 2.537 1.00 0.00 O ATOM 312 CB ASN A 18 5.130 0.305 1.040 1.00 0.00 C ATOM 313 CG ASN A 18 4.899 1.195 -0.165 1.00 0.00 C ATOM 314 OD1 ASN A 18 4.715 2.406 -0.030 1.00 0.00 O ATOM 315 ND2 ASN A 18 4.907 0.600 -1.351 1.00 0.00 N ATOM 0 H ASN A 18 5.085 -2.231 1.198 1.00 0.00 H new ATOM 0 HA ASN A 18 6.903 -0.298 -0.021 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.249 -0.315 1.205 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.254 0.925 1.928 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.757 1.148 -2.198 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.063 -0.406 -1.416 1.00 0.00 H new ATOM 322 N LEU A 19 7.829 -1.540 2.572 1.00 0.00 N ATOM 323 CA LEU A 19 8.740 -1.502 3.711 1.00 0.00 C ATOM 324 C LEU A 19 10.163 -1.208 3.250 1.00 0.00 C ATOM 325 O LEU A 19 10.948 -0.595 3.972 1.00 0.00 O ATOM 326 CB LEU A 19 8.708 -2.831 4.470 1.00 0.00 C ATOM 327 CG LEU A 19 7.328 -3.478 4.599 1.00 0.00 C ATOM 328 CD1 LEU A 19 7.461 -4.982 4.770 1.00 0.00 C ATOM 329 CD2 LEU A 19 6.565 -2.871 5.768 1.00 0.00 C ATOM 0 H LEU A 19 7.649 -2.475 2.205 1.00 0.00 H new ATOM 0 HA LEU A 19 8.413 -0.705 4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.374 -3.533 3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.110 -2.669 5.470 1.00 0.00 H new ATOM 0 HG LEU A 19 6.767 -3.285 3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.470 -5.427 4.860 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.970 -5.403 3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.038 -5.196 5.669 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.585 -3.342 5.847 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.122 -3.036 6.691 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.441 -1.800 5.605 1.00 0.00 H new ATOM 341 N TYR A 20 10.486 -1.647 2.038 1.00 0.00 N ATOM 342 CA TYR A 20 11.812 -1.430 1.473 1.00 0.00 C ATOM 343 C TYR A 20 11.723 -0.591 0.204 1.00 0.00 C ATOM 344 O TYR A 20 12.414 0.419 0.066 1.00 0.00 O ATOM 345 CB TYR A 20 12.485 -2.769 1.170 1.00 0.00 C ATOM 346 CG TYR A 20 13.079 -3.441 2.387 1.00 0.00 C ATOM 347 CD1 TYR A 20 14.335 -3.081 2.860 1.00 0.00 C ATOM 348 CD2 TYR A 20 12.384 -4.436 3.063 1.00 0.00 C ATOM 349 CE1 TYR A 20 14.879 -3.692 3.973 1.00 0.00 C ATOM 350 CE2 TYR A 20 12.923 -5.053 4.177 1.00 0.00 C ATOM 351 CZ TYR A 20 14.172 -4.678 4.627 1.00 0.00 C ATOM 352 OH TYR A 20 14.712 -5.289 5.735 1.00 0.00 O ATOM 0 H TYR A 20 9.846 -2.156 1.428 1.00 0.00 H new ATOM 0 HA TYR A 20 12.413 -0.890 2.205 1.00 0.00 H new ATOM 0 HB2 TYR A 20 11.754 -3.439 0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 20 13.272 -2.611 0.433 1.00 0.00 H new ATOM 0 HD1 TYR A 20 14.895 -2.311 2.349 1.00 0.00 H new ATOM 0 HD2 TYR A 20 11.406 -4.733 2.713 1.00 0.00 H new ATOM 0 HE1 TYR A 20 15.855 -3.398 4.330 1.00 0.00 H new ATOM 0 HE2 TYR A 20 12.369 -5.824 4.692 1.00 0.00 H new ATOM 0 HH TYR A 20 14.085 -5.960 6.077 1.00 0.00 H new ATOM 362 N ARG A 21 10.869 -1.018 -0.721 1.00 0.00 N ATOM 363 CA ARG A 21 10.687 -0.309 -1.979 1.00 0.00 C ATOM 364 C ARG A 21 10.317 1.150 -1.739 1.00 0.00 C ATOM 365 O ARG A 21 10.905 2.056 -2.330 1.00 0.00 O ATOM 366 CB ARG A 21 9.606 -0.993 -2.822 1.00 0.00 C ATOM 367 CG ARG A 21 10.164 -1.781 -3.999 1.00 0.00 C ATOM 368 CD ARG A 21 9.769 -3.249 -3.931 1.00 0.00 C ATOM 369 NE ARG A 21 10.781 -4.057 -3.250 1.00 0.00 N ATOM 370 CZ ARG A 21 10.704 -4.435 -1.975 1.00 0.00 C ATOM 371 NH1 ARG A 21 9.663 -4.087 -1.226 1.00 0.00 N ATOM 372 NH2 ARG A 21 11.674 -5.169 -1.444 1.00 0.00 N ATOM 0 H ARG A 21 10.292 -1.853 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 21 11.633 -0.336 -2.521 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.030 -1.665 -2.185 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.915 -0.237 -3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.800 -1.349 -4.931 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.251 -1.697 -4.011 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.817 -3.345 -3.409 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.619 -3.631 -4.941 1.00 0.00 H new ATOM 0 HE ARG A 21 11.598 -4.350 -3.786 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.912 -3.525 -1.626 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.615 -4.382 -0.251 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.476 -5.442 -2.012 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.618 -5.460 -0.468 1.00 0.00 H new ATOM 386 N ALA A 22 9.341 1.368 -0.869 1.00 0.00 N ATOM 387 CA ALA A 22 8.890 2.715 -0.548 1.00 0.00 C ATOM 388 C ALA A 22 9.941 3.462 0.266 1.00 0.00 C ATOM 389 O ALA A 22 10.356 4.562 -0.100 1.00 0.00 O ATOM 390 CB ALA A 22 7.568 2.667 0.205 1.00 0.00 C ATOM 0 H ALA A 22 8.845 0.628 -0.372 1.00 0.00 H new ATOM 0 HA ALA A 22 8.739 3.255 -1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.245 3.682 0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.815 2.179 -0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.697 2.106 1.131 1.00 0.00 H new ATOM 396 N ILE A 23 10.366 2.859 1.371 1.00 0.00 N ATOM 397 CA ILE A 23 11.368 3.469 2.235 1.00 0.00 C ATOM 398 C ILE A 23 12.616 3.849 1.445 1.00 0.00 C ATOM 399 O ILE A 23 13.158 4.942 1.608 1.00 0.00 O ATOM 400 CB ILE A 23 11.762 2.529 3.393 1.00 0.00 C ATOM 401 CG1 ILE A 23 10.519 2.090 4.168 1.00 0.00 C ATOM 402 CG2 ILE A 23 12.755 3.213 4.324 1.00 0.00 C ATOM 403 CD1 ILE A 23 9.703 3.244 4.710 1.00 0.00 C ATOM 0 H ILE A 23 10.032 1.949 1.689 1.00 0.00 H new ATOM 0 HA ILE A 23 10.921 4.371 2.652 1.00 0.00 H new ATOM 0 HB ILE A 23 12.240 1.644 2.972 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.889 1.486 3.515 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.825 1.451 4.997 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.021 2.534 5.134 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.652 3.481 3.766 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.303 4.114 4.739 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.838 2.857 5.248 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.317 3.836 5.389 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.366 3.871 3.884 1.00 0.00 H new ATOM 415 N LYS A 24 13.063 2.937 0.591 1.00 0.00 N ATOM 416 CA LYS A 24 14.243 3.167 -0.228 1.00 0.00 C ATOM 417 C LYS A 24 14.085 4.428 -1.073 1.00 0.00 C ATOM 418 O LYS A 24 15.050 5.156 -1.309 1.00 0.00 O ATOM 419 CB LYS A 24 14.507 1.963 -1.135 1.00 0.00 C ATOM 420 CG LYS A 24 15.282 0.846 -0.454 1.00 0.00 C ATOM 421 CD LYS A 24 16.745 0.848 -0.871 1.00 0.00 C ATOM 422 CE LYS A 24 17.513 -0.284 -0.208 1.00 0.00 C ATOM 423 NZ LYS A 24 16.999 -1.620 -0.620 1.00 0.00 N ATOM 0 H LYS A 24 12.623 2.028 0.448 1.00 0.00 H new ATOM 0 HA LYS A 24 15.093 3.303 0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.554 1.569 -1.489 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.061 2.295 -2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.211 0.959 0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.833 -0.115 -0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.816 0.752 -1.954 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.199 1.802 -0.605 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.569 -0.206 -0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.441 -0.186 0.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.674 -2.356 -0.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.080 -1.794 -0.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.884 -1.644 -1.653 1.00 0.00 H new ATOM 437 N LYS A 25 12.861 4.678 -1.527 1.00 0.00 N ATOM 438 CA LYS A 25 12.573 5.851 -2.346 1.00 0.00 C ATOM 439 C LYS A 25 12.101 7.017 -1.482 1.00 0.00 C ATOM 440 O LYS A 25 10.926 7.107 -1.130 1.00 0.00 O ATOM 441 CB LYS A 25 11.511 5.515 -3.396 1.00 0.00 C ATOM 442 CG LYS A 25 11.868 5.990 -4.795 1.00 0.00 C ATOM 443 CD LYS A 25 10.777 5.642 -5.795 1.00 0.00 C ATOM 444 CE LYS A 25 10.767 6.612 -6.966 1.00 0.00 C ATOM 445 NZ LYS A 25 9.867 7.772 -6.719 1.00 0.00 N ATOM 0 H LYS A 25 12.052 4.084 -1.342 1.00 0.00 H new ATOM 0 HA LYS A 25 13.493 6.147 -2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.360 4.436 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.563 5.965 -3.099 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.024 7.069 -4.786 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.808 5.534 -5.107 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.929 4.627 -6.163 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.807 5.659 -5.298 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.780 6.971 -7.149 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.447 6.090 -7.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.889 8.409 -7.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.895 7.432 -6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.187 8.286 -5.874 1.00 0.00 H new ATOM 459 N LYS A 26 13.028 7.906 -1.143 1.00 0.00 N ATOM 460 CA LYS A 26 12.708 9.068 -0.321 1.00 0.00 C ATOM 461 C LYS A 26 11.894 10.088 -1.110 1.00 0.00 C ATOM 462 O LYS A 26 11.021 10.743 -0.505 1.00 0.00 O ATOM 463 CB LYS A 26 13.990 9.718 0.202 1.00 0.00 C ATOM 464 CG LYS A 26 13.746 10.770 1.272 1.00 0.00 C ATOM 465 CD LYS A 26 14.773 11.888 1.197 1.00 0.00 C ATOM 466 CE LYS A 26 14.442 12.875 0.089 1.00 0.00 C ATOM 467 NZ LYS A 26 15.317 14.080 0.137 1.00 0.00 N ATOM 468 OXT LYS A 26 12.137 10.221 -2.329 1.00 0.00 O ATOM 0 H LYS A 26 14.007 7.845 -1.424 1.00 0.00 H new ATOM 0 HA LYS A 26 12.109 8.728 0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.641 8.943 0.608 1.00 0.00 H new ATOM 0 HB3 LYS A 26 14.521 10.176 -0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.745 11.185 1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 26 13.784 10.305 2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.813 12.412 2.152 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.762 11.464 1.024 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.552 12.385 -0.878 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.399 13.180 0.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.059 14.727 -0.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.193 14.563 1.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.311 13.792 0.030 1.00 0.00 H new TER 482 LYS A 26