USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 299 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 LYS N :NH3+ 147:sc= -0.0457 (180deg=-0.693) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0231 USER MOD Single : A 21 HIS : no HD1:sc= 0.338 K(o=0.34,f=-1.7!) USER MOD Single : A 23 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.44) USER MOD Single : A 30 ASN : amide:sc= -0.0174 X(o=-0.017,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -22.928 5.008 -8.051 1.00 0.00 N ATOM 2 CA LYS A 1 -22.063 6.208 -8.298 1.00 0.00 C ATOM 3 C LYS A 1 -20.704 6.071 -7.579 1.00 0.00 C ATOM 4 O LYS A 1 -20.240 6.999 -6.942 1.00 0.00 O ATOM 5 CB LYS A 1 -22.858 7.422 -7.776 1.00 0.00 C ATOM 6 CG LYS A 1 -23.241 7.241 -6.299 1.00 0.00 C ATOM 7 CD LYS A 1 -23.882 8.527 -5.771 1.00 0.00 C ATOM 8 CE LYS A 1 -24.939 8.183 -4.714 1.00 0.00 C ATOM 9 NZ LYS A 1 -25.428 9.492 -4.191 1.00 0.00 N ATOM 0 H1 LYS A 1 -23.926 5.299 -8.024 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.789 4.317 -8.816 1.00 0.00 H new ATOM 0 H3 LYS A 1 -22.669 4.575 -7.142 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.831 6.319 -9.357 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.262 8.327 -7.892 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -23.759 7.555 -8.375 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.935 6.407 -6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -22.356 6.996 -5.711 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -23.119 9.174 -5.339 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -24.341 9.079 -6.591 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -25.755 7.606 -5.149 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -24.511 7.577 -3.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -26.153 9.326 -3.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -24.634 10.018 -3.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.839 10.045 -4.970 1.00 0.00 H new ATOM 22 N LEU A 2 -20.071 4.916 -7.684 1.00 0.00 N ATOM 23 CA LEU A 2 -18.741 4.672 -7.024 1.00 0.00 C ATOM 24 C LEU A 2 -18.798 5.009 -5.521 1.00 0.00 C ATOM 25 O LEU A 2 -18.028 5.811 -5.021 1.00 0.00 O ATOM 26 CB LEU A 2 -17.731 5.561 -7.771 1.00 0.00 C ATOM 27 CG LEU A 2 -17.045 4.759 -8.881 1.00 0.00 C ATOM 28 CD1 LEU A 2 -16.238 5.705 -9.773 1.00 0.00 C ATOM 29 CD2 LEU A 2 -16.098 3.719 -8.269 1.00 0.00 C ATOM 0 H LEU A 2 -20.430 4.119 -8.210 1.00 0.00 H new ATOM 0 HA LEU A 2 -18.451 3.623 -7.080 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -18.241 6.425 -8.198 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.985 5.943 -7.074 1.00 0.00 H new ATOM 0 HG LEU A 2 -17.807 4.252 -9.473 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.750 5.133 -10.562 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -16.905 6.443 -10.219 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.483 6.214 -9.174 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.615 3.154 -9.066 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.340 4.225 -7.671 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.666 3.039 -7.634 1.00 0.00 H new ATOM 41 N PHE A 3 -19.709 4.392 -4.804 1.00 0.00 N ATOM 42 CA PHE A 3 -19.841 4.653 -3.334 1.00 0.00 C ATOM 43 C PHE A 3 -19.085 3.584 -2.531 1.00 0.00 C ATOM 44 O PHE A 3 -18.320 3.905 -1.639 1.00 0.00 O ATOM 45 CB PHE A 3 -21.345 4.599 -3.039 1.00 0.00 C ATOM 46 CG PHE A 3 -21.737 5.762 -2.159 1.00 0.00 C ATOM 47 CD1 PHE A 3 -21.925 7.034 -2.716 1.00 0.00 C ATOM 48 CD2 PHE A 3 -21.914 5.568 -0.783 1.00 0.00 C ATOM 49 CE1 PHE A 3 -22.289 8.110 -1.897 1.00 0.00 C ATOM 50 CE2 PHE A 3 -22.277 6.644 0.035 1.00 0.00 C ATOM 51 CZ PHE A 3 -22.464 7.915 -0.522 1.00 0.00 C ATOM 0 H PHE A 3 -20.372 3.713 -5.178 1.00 0.00 H new ATOM 0 HA PHE A 3 -19.415 5.616 -3.052 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -21.909 4.631 -3.971 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -21.595 3.659 -2.547 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -21.789 7.185 -3.777 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -21.770 4.588 -0.353 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -22.435 9.090 -2.326 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -22.413 6.494 1.096 1.00 0.00 H new ATOM 0 HZ PHE A 3 -22.743 8.745 0.110 1.00 0.00 H new ATOM 61 N LEU A 4 -19.291 2.326 -2.845 1.00 0.00 N ATOM 62 CA LEU A 4 -18.584 1.228 -2.110 1.00 0.00 C ATOM 63 C LEU A 4 -17.488 0.644 -3.011 1.00 0.00 C ATOM 64 O LEU A 4 -17.288 1.115 -4.116 1.00 0.00 O ATOM 65 CB LEU A 4 -19.644 0.166 -1.788 1.00 0.00 C ATOM 66 CG LEU A 4 -20.778 0.773 -0.950 1.00 0.00 C ATOM 67 CD1 LEU A 4 -21.994 -0.154 -0.983 1.00 0.00 C ATOM 68 CD2 LEU A 4 -20.313 0.942 0.500 1.00 0.00 C ATOM 0 H LEU A 4 -19.922 2.011 -3.582 1.00 0.00 H new ATOM 0 HA LEU A 4 -18.112 1.586 -1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -20.048 -0.245 -2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -19.186 -0.661 -1.245 1.00 0.00 H new ATOM 0 HG LEU A 4 -21.048 1.745 -1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -22.798 0.279 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -22.331 -0.276 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -21.722 -1.126 -0.573 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -21.120 1.373 1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -20.041 -0.030 0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -19.447 1.604 0.530 1.00 0.00 H new ATOM 80 N ALA A 5 -16.787 -0.371 -2.541 1.00 0.00 N ATOM 81 CA ALA A 5 -15.682 -1.030 -3.325 1.00 0.00 C ATOM 82 C ALA A 5 -14.520 -0.047 -3.562 1.00 0.00 C ATOM 83 O ALA A 5 -13.427 -0.256 -3.076 1.00 0.00 O ATOM 84 CB ALA A 5 -16.303 -1.506 -4.647 1.00 0.00 C ATOM 0 H ALA A 5 -16.941 -0.781 -1.620 1.00 0.00 H new ATOM 0 HA ALA A 5 -15.259 -1.874 -2.780 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -15.539 -1.993 -5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.105 -2.213 -4.438 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -16.706 -0.650 -5.189 1.00 0.00 H new ATOM 90 N ARG A 6 -14.749 1.022 -4.289 1.00 0.00 N ATOM 91 CA ARG A 6 -13.680 2.036 -4.559 1.00 0.00 C ATOM 92 C ARG A 6 -13.186 2.683 -3.249 1.00 0.00 C ATOM 93 O ARG A 6 -12.097 3.220 -3.198 1.00 0.00 O ATOM 94 CB ARG A 6 -14.351 3.071 -5.462 1.00 0.00 C ATOM 95 CG ARG A 6 -13.320 4.070 -5.983 1.00 0.00 C ATOM 96 CD ARG A 6 -13.970 5.452 -6.104 1.00 0.00 C ATOM 97 NE ARG A 6 -12.849 6.420 -5.970 1.00 0.00 N ATOM 98 CZ ARG A 6 -12.161 6.768 -7.025 1.00 0.00 C ATOM 99 NH1 ARG A 6 -11.134 6.046 -7.396 1.00 0.00 N ATOM 100 NH2 ARG A 6 -12.505 7.833 -7.704 1.00 0.00 N ATOM 0 H ARG A 6 -15.650 1.238 -4.715 1.00 0.00 H new ATOM 0 HA ARG A 6 -12.799 1.592 -5.023 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.838 2.571 -6.299 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.129 3.597 -4.908 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -12.466 4.115 -5.307 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.942 3.747 -6.953 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -14.477 5.567 -7.062 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -14.718 5.605 -5.326 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.618 6.811 -5.057 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.874 5.216 -6.862 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.593 6.313 -8.219 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.308 8.389 -7.409 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.970 8.107 -8.528 1.00 0.00 H new ATOM 114 N LEU A 7 -13.966 2.640 -2.193 1.00 0.00 N ATOM 115 CA LEU A 7 -13.517 3.250 -0.905 1.00 0.00 C ATOM 116 C LEU A 7 -12.862 2.192 0.004 1.00 0.00 C ATOM 117 O LEU A 7 -12.129 2.539 0.911 1.00 0.00 O ATOM 118 CB LEU A 7 -14.781 3.825 -0.255 1.00 0.00 C ATOM 119 CG LEU A 7 -14.415 5.010 0.647 1.00 0.00 C ATOM 120 CD1 LEU A 7 -15.279 6.221 0.288 1.00 0.00 C ATOM 121 CD2 LEU A 7 -14.657 4.633 2.113 1.00 0.00 C ATOM 0 H LEU A 7 -14.891 2.210 -2.170 1.00 0.00 H new ATOM 0 HA LEU A 7 -12.766 4.023 -1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.482 4.147 -1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.282 3.054 0.330 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.364 5.259 0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -15.015 7.060 0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -15.108 6.494 -0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -16.331 5.972 0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.397 5.476 2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -15.708 4.381 2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.039 3.774 2.375 1.00 0.00 H new ATOM 133 N ILE A 8 -13.114 0.919 -0.222 1.00 0.00 N ATOM 134 CA ILE A 8 -12.504 -0.147 0.636 1.00 0.00 C ATOM 135 C ILE A 8 -11.504 -0.967 -0.189 1.00 0.00 C ATOM 136 O ILE A 8 -10.335 -1.025 0.141 1.00 0.00 O ATOM 137 CB ILE A 8 -13.676 -1.021 1.117 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.738 -0.150 1.803 1.00 0.00 C ATOM 139 CG2 ILE A 8 -13.172 -2.068 2.115 1.00 0.00 C ATOM 140 CD1 ILE A 8 -16.021 -0.150 0.968 1.00 0.00 C ATOM 0 H ILE A 8 -13.719 0.575 -0.968 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.956 0.268 1.482 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.115 -1.518 0.252 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.944 -0.530 2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.368 0.869 1.919 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.007 -2.682 2.451 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.427 -2.701 1.633 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.723 -1.567 2.972 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.773 0.469 1.457 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.810 0.251 -0.023 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -16.395 -1.170 0.875 1.00 0.00 H new ATOM 152 N TRP A 9 -11.957 -1.591 -1.256 1.00 0.00 N ATOM 153 CA TRP A 9 -11.044 -2.411 -2.122 1.00 0.00 C ATOM 154 C TRP A 9 -9.948 -1.513 -2.719 1.00 0.00 C ATOM 155 O TRP A 9 -8.779 -1.842 -2.657 1.00 0.00 O ATOM 156 CB TRP A 9 -11.944 -3.011 -3.218 1.00 0.00 C ATOM 157 CG TRP A 9 -11.115 -3.664 -4.283 1.00 0.00 C ATOM 158 CD1 TRP A 9 -10.708 -4.954 -4.273 1.00 0.00 C ATOM 159 CD2 TRP A 9 -10.587 -3.077 -5.510 1.00 0.00 C ATOM 160 NE1 TRP A 9 -9.965 -5.197 -5.414 1.00 0.00 N ATOM 161 CE2 TRP A 9 -9.860 -4.072 -6.208 1.00 0.00 C ATOM 162 CE3 TRP A 9 -10.666 -1.794 -6.080 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -9.235 -3.801 -7.427 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -10.039 -1.518 -7.302 1.00 0.00 C ATOM 165 CH2 TRP A 9 -9.326 -2.518 -7.975 1.00 0.00 C ATOM 0 H TRP A 9 -12.929 -1.566 -1.566 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.534 -3.198 -1.566 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.623 -3.742 -2.779 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.561 -2.228 -3.659 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.927 -5.676 -3.500 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -9.545 -6.098 -5.642 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -11.215 -1.015 -5.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.686 -4.576 -7.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -10.106 -0.528 -7.728 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.846 -2.298 -8.917 1.00 0.00 H new ATOM 176 N TRP A 10 -10.324 -0.386 -3.286 1.00 0.00 N ATOM 177 CA TRP A 10 -9.314 0.551 -3.888 1.00 0.00 C ATOM 178 C TRP A 10 -8.308 0.990 -2.812 1.00 0.00 C ATOM 179 O TRP A 10 -7.115 1.024 -3.053 1.00 0.00 O ATOM 180 CB TRP A 10 -10.112 1.754 -4.401 1.00 0.00 C ATOM 181 CG TRP A 10 -9.750 2.046 -5.821 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.565 1.856 -6.884 1.00 0.00 C ATOM 183 CD2 TRP A 10 -8.502 2.577 -6.353 1.00 0.00 C ATOM 184 NE1 TRP A 10 -9.896 2.234 -8.034 1.00 0.00 N ATOM 185 CE2 TRP A 10 -8.622 2.685 -7.759 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.291 2.971 -5.759 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -7.575 3.168 -8.546 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -6.237 3.456 -6.546 1.00 0.00 C ATOM 189 CH2 TRP A 10 -6.378 3.555 -7.937 1.00 0.00 C ATOM 0 H TRP A 10 -11.292 -0.074 -3.358 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.749 0.081 -4.692 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.180 1.550 -4.325 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.909 2.626 -3.780 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.573 1.472 -6.842 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.296 2.185 -8.971 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.171 2.900 -4.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.689 3.242 -9.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.311 3.755 -6.078 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.562 3.930 -8.538 1.00 0.00 H new ATOM 200 N LEU A 11 -8.791 1.316 -1.631 1.00 0.00 N ATOM 201 CA LEU A 11 -7.875 1.746 -0.521 1.00 0.00 C ATOM 202 C LEU A 11 -6.911 0.603 -0.169 1.00 0.00 C ATOM 203 O LEU A 11 -5.735 0.829 0.049 1.00 0.00 O ATOM 204 CB LEU A 11 -8.782 2.076 0.677 1.00 0.00 C ATOM 205 CG LEU A 11 -8.348 3.389 1.346 1.00 0.00 C ATOM 206 CD1 LEU A 11 -6.900 3.285 1.832 1.00 0.00 C ATOM 207 CD2 LEU A 11 -8.470 4.549 0.350 1.00 0.00 C ATOM 0 H LEU A 11 -9.782 1.302 -1.389 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.271 2.608 -0.805 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.817 2.157 0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.744 1.263 1.402 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.998 3.574 2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.606 4.223 2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.816 2.473 2.555 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.245 3.085 0.984 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.160 5.476 0.832 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.831 4.357 -0.512 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.505 4.639 0.021 1.00 0.00 H new ATOM 219 N GLN A 12 -7.404 -0.615 -0.123 1.00 0.00 N ATOM 220 CA GLN A 12 -6.529 -1.790 0.204 1.00 0.00 C ATOM 221 C GLN A 12 -5.416 -1.923 -0.848 1.00 0.00 C ATOM 222 O GLN A 12 -4.269 -2.160 -0.516 1.00 0.00 O ATOM 223 CB GLN A 12 -7.452 -3.013 0.181 1.00 0.00 C ATOM 224 CG GLN A 12 -6.833 -4.144 1.007 1.00 0.00 C ATOM 225 CD GLN A 12 -6.890 -5.451 0.215 1.00 0.00 C ATOM 226 OE1 GLN A 12 -6.002 -5.740 -0.559 1.00 0.00 O ATOM 227 NE2 GLN A 12 -7.903 -6.259 0.371 1.00 0.00 N ATOM 0 H GLN A 12 -8.382 -0.847 -0.299 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.042 -1.682 1.173 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.430 -2.750 0.583 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.608 -3.343 -0.846 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.799 -3.903 1.255 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.369 -4.255 1.949 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.651 -6.019 1.021 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.946 -7.131 -0.157 1.00 0.00 H new ATOM 236 N TYR A 13 -5.760 -1.758 -2.109 1.00 0.00 N ATOM 237 CA TYR A 13 -4.747 -1.854 -3.212 1.00 0.00 C ATOM 238 C TYR A 13 -3.720 -0.722 -3.054 1.00 0.00 C ATOM 239 O TYR A 13 -2.536 -0.915 -3.275 1.00 0.00 O ATOM 240 CB TYR A 13 -5.540 -1.702 -4.520 1.00 0.00 C ATOM 241 CG TYR A 13 -5.894 -3.064 -5.085 1.00 0.00 C ATOM 242 CD1 TYR A 13 -6.513 -4.030 -4.279 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.600 -3.358 -6.423 1.00 0.00 C ATOM 244 CE1 TYR A 13 -6.836 -5.284 -4.811 1.00 0.00 C ATOM 245 CE2 TYR A 13 -5.923 -4.612 -6.954 1.00 0.00 C ATOM 246 CZ TYR A 13 -6.540 -5.575 -6.149 1.00 0.00 C ATOM 247 OH TYR A 13 -6.857 -6.811 -6.675 1.00 0.00 O ATOM 0 H TYR A 13 -6.710 -1.559 -2.422 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.200 -2.796 -3.198 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.449 -1.130 -4.337 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.952 -1.142 -5.246 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.741 -3.807 -3.247 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.123 -2.616 -7.046 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.314 -6.027 -4.190 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.696 -4.836 -7.986 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.585 -6.846 -7.616 1.00 0.00 H new ATOM 257 N PHE A 14 -4.173 0.452 -2.662 1.00 0.00 N ATOM 258 CA PHE A 14 -3.245 1.613 -2.466 1.00 0.00 C ATOM 259 C PHE A 14 -2.211 1.256 -1.386 1.00 0.00 C ATOM 260 O PHE A 14 -1.043 1.580 -1.508 1.00 0.00 O ATOM 261 CB PHE A 14 -4.135 2.778 -2.011 1.00 0.00 C ATOM 262 CG PHE A 14 -3.429 4.089 -2.273 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.564 4.623 -1.310 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.640 4.768 -3.479 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.910 5.835 -1.553 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.985 5.982 -3.721 1.00 0.00 C ATOM 267 CZ PHE A 14 -2.120 6.515 -2.759 1.00 0.00 C ATOM 0 H PHE A 14 -5.154 0.653 -2.469 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.696 1.871 -3.372 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -5.085 2.752 -2.544 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.362 2.682 -0.949 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.402 4.099 -0.380 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -4.307 4.356 -4.222 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.243 6.247 -0.810 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.148 6.507 -4.651 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.614 7.451 -2.947 1.00 0.00 H new ATOM 277 N ILE A 15 -2.643 0.582 -0.340 1.00 0.00 N ATOM 278 CA ILE A 15 -1.707 0.178 0.759 1.00 0.00 C ATOM 279 C ILE A 15 -0.705 -0.855 0.221 1.00 0.00 C ATOM 280 O ILE A 15 0.448 -0.836 0.594 1.00 0.00 O ATOM 281 CB ILE A 15 -2.577 -0.442 1.865 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.534 0.610 2.441 1.00 0.00 C ATOM 283 CG2 ILE A 15 -1.687 -0.973 2.997 1.00 0.00 C ATOM 284 CD1 ILE A 15 -4.763 -0.090 3.023 1.00 0.00 C ATOM 0 H ILE A 15 -3.612 0.294 -0.202 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.141 1.027 1.142 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.152 -1.260 1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.032 1.191 3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.835 1.310 1.662 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.311 -1.410 3.776 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.012 -1.733 2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.104 -0.153 3.417 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.445 0.654 3.433 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.268 -0.651 2.237 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.452 -0.773 3.814 1.00 0.00 H new ATOM 296 N THR A 16 -1.135 -1.745 -0.654 1.00 0.00 N ATOM 297 CA THR A 16 -0.205 -2.777 -1.222 1.00 0.00 C ATOM 298 C THR A 16 0.983 -2.082 -1.902 1.00 0.00 C ATOM 299 O THR A 16 2.122 -2.429 -1.660 1.00 0.00 O ATOM 300 CB THR A 16 -1.012 -3.591 -2.251 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.308 -3.916 -1.748 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.262 -4.881 -2.588 1.00 0.00 C ATOM 0 H THR A 16 -2.094 -1.798 -0.998 1.00 0.00 H new ATOM 0 HA THR A 16 0.189 -3.429 -0.442 1.00 0.00 H new ATOM 0 HB THR A 16 -1.131 -2.983 -3.148 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.800 -4.431 -2.421 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.835 -5.455 -3.316 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.714 -4.636 -3.006 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.130 -5.473 -1.682 1.00 0.00 H new ATOM 310 N ARG A 17 0.721 -1.098 -2.737 1.00 0.00 N ATOM 311 CA ARG A 17 1.837 -0.370 -3.421 1.00 0.00 C ATOM 312 C ARG A 17 2.620 0.444 -2.381 1.00 0.00 C ATOM 313 O ARG A 17 3.833 0.505 -2.433 1.00 0.00 O ATOM 314 CB ARG A 17 1.178 0.548 -4.459 1.00 0.00 C ATOM 315 CG ARG A 17 2.186 0.884 -5.563 1.00 0.00 C ATOM 316 CD ARG A 17 2.391 -0.337 -6.469 1.00 0.00 C ATOM 317 NE ARG A 17 2.453 0.207 -7.857 1.00 0.00 N ATOM 318 CZ ARG A 17 1.591 -0.189 -8.756 1.00 0.00 C ATOM 319 NH1 ARG A 17 0.448 0.435 -8.883 1.00 0.00 N ATOM 320 NH2 ARG A 17 1.878 -1.208 -9.524 1.00 0.00 N ATOM 0 H ARG A 17 -0.216 -0.771 -2.972 1.00 0.00 H new ATOM 0 HA ARG A 17 2.539 -1.049 -3.905 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.303 0.059 -4.888 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.829 1.463 -3.980 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.827 1.728 -6.151 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.136 1.184 -5.121 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.309 -0.867 -6.213 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.572 -1.048 -6.362 1.00 0.00 H new ATOM 0 HE ARG A 17 3.170 0.889 -8.105 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.231 1.229 -8.281 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.226 0.127 -9.584 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.771 -1.690 -9.420 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.209 -1.521 -10.227 1.00 0.00 H new ATOM 334 N ALA A 18 1.930 1.053 -1.438 1.00 0.00 N ATOM 335 CA ALA A 18 2.620 1.857 -0.377 1.00 0.00 C ATOM 336 C ALA A 18 3.520 0.932 0.456 1.00 0.00 C ATOM 337 O ALA A 18 4.652 1.265 0.753 1.00 0.00 O ATOM 338 CB ALA A 18 1.502 2.445 0.490 1.00 0.00 C ATOM 0 H ALA A 18 0.913 1.026 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 18 3.249 2.643 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.938 3.046 1.288 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.856 3.072 -0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.915 1.636 0.925 1.00 0.00 H new ATOM 344 N GLU A 19 3.018 -0.227 0.820 1.00 0.00 N ATOM 345 CA GLU A 19 3.820 -1.199 1.627 1.00 0.00 C ATOM 346 C GLU A 19 5.039 -1.683 0.829 1.00 0.00 C ATOM 347 O GLU A 19 6.097 -1.885 1.396 1.00 0.00 O ATOM 348 CB GLU A 19 2.877 -2.367 1.929 1.00 0.00 C ATOM 349 CG GLU A 19 1.930 -1.981 3.070 1.00 0.00 C ATOM 350 CD GLU A 19 1.765 -3.161 4.027 1.00 0.00 C ATOM 351 OE1 GLU A 19 2.680 -3.403 4.795 1.00 0.00 O ATOM 352 OE2 GLU A 19 0.726 -3.801 3.971 1.00 0.00 O ATOM 0 H GLU A 19 2.076 -0.542 0.588 1.00 0.00 H new ATOM 0 HA GLU A 19 4.200 -0.744 2.542 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.304 -2.624 1.038 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.453 -3.251 2.204 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.325 -1.118 3.607 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.960 -1.689 2.667 1.00 0.00 H new ATOM 359 N ALA A 20 4.904 -1.862 -0.470 1.00 0.00 N ATOM 360 CA ALA A 20 6.056 -2.330 -1.316 1.00 0.00 C ATOM 361 C ALA A 20 7.300 -1.457 -1.084 1.00 0.00 C ATOM 362 O ALA A 20 8.398 -1.967 -0.973 1.00 0.00 O ATOM 363 CB ALA A 20 5.584 -2.221 -2.768 1.00 0.00 C ATOM 0 H ALA A 20 4.037 -1.702 -0.983 1.00 0.00 H new ATOM 0 HA ALA A 20 6.341 -3.351 -1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.381 -2.549 -3.435 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.707 -2.851 -2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.327 -1.185 -2.990 1.00 0.00 H new ATOM 369 N HIS A 21 7.134 -0.156 -1.000 1.00 0.00 N ATOM 370 CA HIS A 21 8.313 0.740 -0.761 1.00 0.00 C ATOM 371 C HIS A 21 8.376 1.190 0.715 1.00 0.00 C ATOM 372 O HIS A 21 9.162 2.053 1.063 1.00 0.00 O ATOM 373 CB HIS A 21 8.117 1.939 -1.696 1.00 0.00 C ATOM 374 CG HIS A 21 9.390 2.185 -2.461 1.00 0.00 C ATOM 375 ND1 HIS A 21 10.487 2.813 -1.892 1.00 0.00 N ATOM 376 CD2 HIS A 21 9.756 1.889 -3.752 1.00 0.00 C ATOM 377 CE1 HIS A 21 11.450 2.874 -2.828 1.00 0.00 C ATOM 378 NE2 HIS A 21 11.057 2.325 -3.980 1.00 0.00 N ATOM 0 H HIS A 21 6.237 0.322 -1.086 1.00 0.00 H new ATOM 0 HA HIS A 21 9.254 0.227 -0.962 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.296 1.746 -2.386 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.848 2.824 -1.120 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.129 1.393 -4.479 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.423 3.314 -2.668 1.00 0.00 H new ATOM 0 HE2 HIS A 21 11.595 2.243 -4.842 1.00 0.00 H new ATOM 386 N LEU A 22 7.564 0.614 1.581 1.00 0.00 N ATOM 387 CA LEU A 22 7.568 0.992 3.033 1.00 0.00 C ATOM 388 C LEU A 22 8.338 -0.053 3.859 1.00 0.00 C ATOM 389 O LEU A 22 8.843 0.260 4.924 1.00 0.00 O ATOM 390 CB LEU A 22 6.087 1.036 3.438 1.00 0.00 C ATOM 391 CG LEU A 22 5.928 1.489 4.896 1.00 0.00 C ATOM 392 CD1 LEU A 22 6.308 2.966 5.038 1.00 0.00 C ATOM 393 CD2 LEU A 22 4.469 1.301 5.324 1.00 0.00 C ATOM 0 H LEU A 22 6.891 -0.112 1.336 1.00 0.00 H new ATOM 0 HA LEU A 22 8.062 1.947 3.210 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.547 1.718 2.781 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.642 0.049 3.309 1.00 0.00 H new ATOM 0 HG LEU A 22 6.585 0.891 5.528 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.190 3.274 6.077 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.345 3.106 4.733 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.659 3.571 4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.349 1.621 6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.822 1.899 4.682 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.197 0.249 5.236 1.00 0.00 H new ATOM 405 N GLN A 23 8.436 -1.281 3.388 1.00 0.00 N ATOM 406 CA GLN A 23 9.176 -2.335 4.155 1.00 0.00 C ATOM 407 C GLN A 23 10.661 -2.395 3.736 1.00 0.00 C ATOM 408 O GLN A 23 11.252 -3.458 3.727 1.00 0.00 O ATOM 409 CB GLN A 23 8.451 -3.650 3.823 1.00 0.00 C ATOM 410 CG GLN A 23 7.614 -4.106 5.026 1.00 0.00 C ATOM 411 CD GLN A 23 7.815 -5.607 5.268 1.00 0.00 C ATOM 412 OE1 GLN A 23 8.928 -6.097 5.244 1.00 0.00 O ATOM 413 NE2 GLN A 23 6.780 -6.366 5.507 1.00 0.00 N ATOM 0 H GLN A 23 8.034 -1.595 2.505 1.00 0.00 H new ATOM 0 HA GLN A 23 9.180 -2.131 5.226 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.808 -3.511 2.954 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.177 -4.420 3.562 1.00 0.00 H new ATOM 0 HG2 GLN A 23 7.903 -3.544 5.914 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.560 -3.897 4.846 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.844 -5.961 5.528 1.00 0.00 H new ATOM 0 HE22 GLN A 23 6.907 -7.364 5.672 1.00 0.00 H new ATOM 422 N VAL A 24 11.265 -1.267 3.400 1.00 0.00 N ATOM 423 CA VAL A 24 12.712 -1.226 2.983 1.00 0.00 C ATOM 424 C VAL A 24 12.997 -2.276 1.890 1.00 0.00 C ATOM 425 O VAL A 24 13.999 -2.965 1.934 1.00 0.00 O ATOM 426 CB VAL A 24 13.535 -1.496 4.261 1.00 0.00 C ATOM 427 CG1 VAL A 24 15.011 -1.161 4.014 1.00 0.00 C ATOM 428 CG2 VAL A 24 13.033 -0.626 5.421 1.00 0.00 C ATOM 0 H VAL A 24 10.804 -0.357 3.398 1.00 0.00 H new ATOM 0 HA VAL A 24 12.977 -0.261 2.550 1.00 0.00 H new ATOM 0 HB VAL A 24 13.423 -2.550 4.517 1.00 0.00 H new ATOM 0 HG11 VAL A 24 15.585 -1.354 4.921 1.00 0.00 H new ATOM 0 HG12 VAL A 24 15.394 -1.781 3.203 1.00 0.00 H new ATOM 0 HG13 VAL A 24 15.105 -0.110 3.742 1.00 0.00 H new ATOM 0 HG21 VAL A 24 13.626 -0.831 6.313 1.00 0.00 H new ATOM 0 HG22 VAL A 24 13.130 0.427 5.155 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.986 -0.855 5.621 1.00 0.00 H new ATOM 438 N TRP A 25 12.111 -2.386 0.914 1.00 0.00 N ATOM 439 CA TRP A 25 12.257 -3.365 -0.217 1.00 0.00 C ATOM 440 C TRP A 25 12.343 -4.816 0.299 1.00 0.00 C ATOM 441 O TRP A 25 11.355 -5.525 0.269 1.00 0.00 O ATOM 442 CB TRP A 25 13.517 -2.946 -0.996 1.00 0.00 C ATOM 443 CG TRP A 25 13.125 -2.198 -2.234 1.00 0.00 C ATOM 444 CD1 TRP A 25 12.686 -0.917 -2.266 1.00 0.00 C ATOM 445 CD2 TRP A 25 13.128 -2.662 -3.617 1.00 0.00 C ATOM 446 NE1 TRP A 25 12.420 -0.566 -3.578 1.00 0.00 N ATOM 447 CE2 TRP A 25 12.677 -1.607 -4.447 1.00 0.00 C ATOM 448 CE3 TRP A 25 13.474 -3.882 -4.225 1.00 0.00 C ATOM 449 CZ2 TRP A 25 12.574 -1.759 -5.832 1.00 0.00 C ATOM 450 CZ3 TRP A 25 13.372 -4.038 -5.616 1.00 0.00 C ATOM 451 CH2 TRP A 25 12.923 -2.979 -6.417 1.00 0.00 C ATOM 0 H TRP A 25 11.267 -1.816 0.858 1.00 0.00 H new ATOM 0 HA TRP A 25 11.384 -3.346 -0.870 1.00 0.00 H new ATOM 0 HB2 TRP A 25 14.152 -2.321 -0.368 1.00 0.00 H new ATOM 0 HB3 TRP A 25 14.101 -3.827 -1.262 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.563 -0.274 -1.407 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.076 0.350 -3.867 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.821 -4.705 -3.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.228 -0.940 -6.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 13.641 -4.979 -6.072 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.847 -3.106 -7.487 1.00 0.00 H new ATOM 462 N ILE A 26 13.503 -5.248 0.768 1.00 0.00 N ATOM 463 CA ILE A 26 13.701 -6.642 1.299 1.00 0.00 C ATOM 464 C ILE A 26 13.625 -7.689 0.165 1.00 0.00 C ATOM 465 O ILE A 26 12.938 -7.490 -0.821 1.00 0.00 O ATOM 466 CB ILE A 26 12.627 -6.839 2.403 1.00 0.00 C ATOM 467 CG1 ILE A 26 13.317 -6.902 3.772 1.00 0.00 C ATOM 468 CG2 ILE A 26 11.822 -8.129 2.201 1.00 0.00 C ATOM 469 CD1 ILE A 26 13.674 -5.491 4.244 1.00 0.00 C ATOM 0 H ILE A 26 14.343 -4.670 0.803 1.00 0.00 H new ATOM 0 HA ILE A 26 14.694 -6.781 1.727 1.00 0.00 H new ATOM 0 HB ILE A 26 11.939 -5.996 2.348 1.00 0.00 H new ATOM 0 HG12 ILE A 26 12.660 -7.382 4.498 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.218 -7.511 3.706 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.083 -8.225 2.996 1.00 0.00 H new ATOM 0 HG22 ILE A 26 11.315 -8.094 1.237 1.00 0.00 H new ATOM 0 HG23 ILE A 26 12.495 -8.986 2.226 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.163 -5.546 5.216 1.00 0.00 H new ATOM 0 HD12 ILE A 26 14.348 -5.026 3.524 1.00 0.00 H new ATOM 0 HD13 ILE A 26 12.765 -4.895 4.328 1.00 0.00 H new ATOM 481 N PRO A 27 14.344 -8.781 0.343 1.00 0.00 N ATOM 482 CA PRO A 27 14.359 -9.868 -0.677 1.00 0.00 C ATOM 483 C PRO A 27 13.042 -10.669 -0.651 1.00 0.00 C ATOM 484 O PRO A 27 12.447 -10.835 0.401 1.00 0.00 O ATOM 485 CB PRO A 27 15.538 -10.743 -0.256 1.00 0.00 C ATOM 486 CG PRO A 27 15.702 -10.500 1.209 1.00 0.00 C ATOM 487 CD PRO A 27 15.204 -9.109 1.493 1.00 0.00 C ATOM 0 HA PRO A 27 14.455 -9.490 -1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 27 15.341 -11.795 -0.461 1.00 0.00 H new ATOM 0 HB3 PRO A 27 16.442 -10.476 -0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 27 15.139 -11.234 1.785 1.00 0.00 H new ATOM 0 HG3 PRO A 27 16.748 -10.600 1.500 1.00 0.00 H new ATOM 0 HD2 PRO A 27 14.646 -9.071 2.429 1.00 0.00 H new ATOM 0 HD3 PRO A 27 16.030 -8.403 1.585 1.00 0.00 H new ATOM 495 N PRO A 28 12.629 -11.142 -1.809 1.00 0.00 N ATOM 496 CA PRO A 28 11.370 -11.935 -1.909 1.00 0.00 C ATOM 497 C PRO A 28 11.550 -13.340 -1.305 1.00 0.00 C ATOM 498 O PRO A 28 12.617 -13.694 -0.835 1.00 0.00 O ATOM 499 CB PRO A 28 11.109 -12.001 -3.413 1.00 0.00 C ATOM 500 CG PRO A 28 12.449 -11.827 -4.052 1.00 0.00 C ATOM 501 CD PRO A 28 13.280 -10.990 -3.120 1.00 0.00 C ATOM 0 HA PRO A 28 10.541 -11.490 -1.358 1.00 0.00 H new ATOM 0 HB2 PRO A 28 10.660 -12.954 -3.693 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.418 -11.219 -3.727 1.00 0.00 H new ATOM 0 HG2 PRO A 28 12.921 -12.794 -4.225 1.00 0.00 H new ATOM 0 HG3 PRO A 28 12.352 -11.341 -5.023 1.00 0.00 H new ATOM 0 HD2 PRO A 28 14.314 -11.334 -3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.300 -9.947 -3.435 1.00 0.00 H new ATOM 509 N LEU A 29 10.511 -14.142 -1.320 1.00 0.00 N ATOM 510 CA LEU A 29 10.607 -15.524 -0.753 1.00 0.00 C ATOM 511 C LEU A 29 10.714 -16.556 -1.887 1.00 0.00 C ATOM 512 O LEU A 29 10.025 -17.562 -1.892 1.00 0.00 O ATOM 513 CB LEU A 29 9.324 -15.710 0.072 1.00 0.00 C ATOM 514 CG LEU A 29 9.606 -15.404 1.548 1.00 0.00 C ATOM 515 CD1 LEU A 29 9.687 -13.891 1.766 1.00 0.00 C ATOM 516 CD2 LEU A 29 8.478 -15.979 2.409 1.00 0.00 C ATOM 0 H LEU A 29 9.598 -13.897 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 29 11.493 -15.664 -0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.541 -15.050 -0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 29 8.958 -16.731 -0.034 1.00 0.00 H new ATOM 0 HG LEU A 29 10.556 -15.857 1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.888 -13.685 2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 29 10.490 -13.478 1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.741 -13.431 1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.676 -15.763 3.459 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.531 -15.526 2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.424 -17.058 2.264 1.00 0.00 H new ATOM 528 N ASN A 30 11.584 -16.302 -2.846 1.00 0.00 N ATOM 529 CA ASN A 30 11.786 -17.230 -4.011 1.00 0.00 C ATOM 530 C ASN A 30 10.467 -17.477 -4.769 1.00 0.00 C ATOM 531 O ASN A 30 10.184 -18.585 -5.193 1.00 0.00 O ATOM 532 CB ASN A 30 12.348 -18.531 -3.413 1.00 0.00 C ATOM 533 CG ASN A 30 13.165 -19.284 -4.469 1.00 0.00 C ATOM 534 OD1 ASN A 30 14.055 -18.725 -5.079 1.00 0.00 O ATOM 535 ND2 ASN A 30 12.902 -20.540 -4.717 1.00 0.00 N ATOM 0 H ASN A 30 12.175 -15.471 -2.868 1.00 0.00 H new ATOM 0 HA ASN A 30 12.469 -16.805 -4.746 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.975 -18.303 -2.551 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.532 -19.159 -3.057 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.443 -21.045 -5.419 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.156 -21.015 -4.208 1.00 0.00 H new ATOM 542 N VAL A 31 9.663 -16.452 -4.947 1.00 0.00 N ATOM 543 CA VAL A 31 8.364 -16.615 -5.679 1.00 0.00 C ATOM 544 C VAL A 31 8.444 -15.894 -7.035 1.00 0.00 C ATOM 545 O VAL A 31 8.301 -14.685 -7.115 1.00 0.00 O ATOM 546 CB VAL A 31 7.290 -15.993 -4.769 1.00 0.00 C ATOM 547 CG1 VAL A 31 5.925 -16.030 -5.465 1.00 0.00 C ATOM 548 CG2 VAL A 31 7.203 -16.783 -3.457 1.00 0.00 C ATOM 0 H VAL A 31 9.852 -15.506 -4.615 1.00 0.00 H new ATOM 0 HA VAL A 31 8.130 -17.659 -5.889 1.00 0.00 H new ATOM 0 HB VAL A 31 7.564 -14.959 -4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.172 -15.588 -4.813 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.976 -15.465 -6.396 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.655 -17.064 -5.682 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.442 -16.340 -2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.938 -17.818 -3.672 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.167 -16.753 -2.950 1.00 0.00 H new ATOM 558 N ARG A 32 8.675 -16.631 -8.097 1.00 0.00 N ATOM 559 CA ARG A 32 8.770 -16.003 -9.454 1.00 0.00 C ATOM 560 C ARG A 32 7.900 -16.774 -10.462 1.00 0.00 C ATOM 561 O ARG A 32 8.393 -17.318 -11.433 1.00 0.00 O ATOM 562 CB ARG A 32 10.259 -16.069 -9.828 1.00 0.00 C ATOM 563 CG ARG A 32 11.018 -14.900 -9.186 1.00 0.00 C ATOM 564 CD ARG A 32 10.938 -13.661 -10.088 1.00 0.00 C ATOM 565 NE ARG A 32 9.756 -12.888 -9.603 1.00 0.00 N ATOM 566 CZ ARG A 32 9.902 -11.957 -8.696 1.00 0.00 C ATOM 567 NH1 ARG A 32 10.448 -10.811 -9.019 1.00 0.00 N ATOM 568 NH2 ARG A 32 9.499 -12.176 -7.469 1.00 0.00 N ATOM 0 H ARG A 32 8.802 -17.643 -8.082 1.00 0.00 H new ATOM 0 HA ARG A 32 8.407 -14.975 -9.462 1.00 0.00 H new ATOM 0 HB2 ARG A 32 10.684 -17.016 -9.494 1.00 0.00 H new ATOM 0 HB3 ARG A 32 10.371 -16.034 -10.912 1.00 0.00 H new ATOM 0 HG2 ARG A 32 10.594 -14.675 -8.207 1.00 0.00 H new ATOM 0 HG3 ARG A 32 12.060 -15.177 -9.026 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.850 -13.067 -10.020 1.00 0.00 H new ATOM 0 HD3 ARG A 32 10.819 -13.944 -11.134 1.00 0.00 H new ATOM 0 HE ARG A 32 8.830 -13.087 -9.981 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.758 -10.646 -9.976 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.563 -10.084 -8.313 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.073 -13.070 -7.224 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.611 -11.453 -6.759 1.00 0.00 H new ATOM 582 N GLY A 33 6.608 -16.817 -10.228 1.00 0.00 N ATOM 583 CA GLY A 33 5.683 -17.544 -11.151 1.00 0.00 C ATOM 584 C GLY A 33 5.245 -18.855 -10.496 1.00 0.00 C ATOM 585 O GLY A 33 4.199 -18.859 -9.867 1.00 0.00 O ATOM 586 OXT GLY A 33 5.963 -19.832 -10.633 1.00 0.00 O ATOM 0 H GLY A 33 6.153 -16.375 -9.429 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.813 -16.926 -11.373 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.181 -17.746 -12.099 1.00 0.00 H new TER 590 GLY A 33