USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 233 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -4.63 K(o=-4.6,f=-9.4!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 6.932 -8.085 -4.291 1.00 0.00 N ATOM 2 CA PRO A 1 8.368 -8.033 -4.646 1.00 0.00 C ATOM 3 C PRO A 1 9.086 -7.020 -3.751 1.00 0.00 C ATOM 4 O PRO A 1 10.132 -7.297 -3.198 1.00 0.00 O ATOM 5 CB PRO A 1 8.484 -7.607 -6.106 1.00 0.00 C ATOM 6 CG PRO A 1 7.072 -7.426 -6.576 1.00 0.00 C ATOM 7 CD PRO A 1 6.165 -7.389 -5.334 1.00 0.00 C ATOM 0 H2 PRO A 1 6.776 -7.646 -3.384 1.00 0.00 H new ATOM 0 H3 PRO A 1 6.622 -9.053 -4.211 1.00 0.00 H new ATOM 0 HA PRO A 1 8.827 -9.011 -4.503 1.00 0.00 H new ATOM 0 HB2 PRO A 1 9.053 -6.682 -6.202 1.00 0.00 H new ATOM 0 HB3 PRO A 1 9.002 -8.363 -6.697 1.00 0.00 H new ATOM 0 HG2 PRO A 1 6.975 -6.503 -7.148 1.00 0.00 H new ATOM 0 HG3 PRO A 1 6.782 -8.243 -7.237 1.00 0.00 H new ATOM 0 HD2 PRO A 1 5.937 -6.364 -5.041 1.00 0.00 H new ATOM 0 HD3 PRO A 1 5.213 -7.886 -5.524 1.00 0.00 H new ATOM 17 N PHE A 2 8.531 -5.846 -3.598 1.00 0.00 N ATOM 18 CA PHE A 2 9.185 -4.822 -2.735 1.00 0.00 C ATOM 19 C PHE A 2 8.149 -4.238 -1.763 1.00 0.00 C ATOM 20 O PHE A 2 7.004 -4.052 -2.124 1.00 0.00 O ATOM 21 CB PHE A 2 9.745 -3.699 -3.616 1.00 0.00 C ATOM 22 CG PHE A 2 8.627 -2.767 -4.013 1.00 0.00 C ATOM 23 CD1 PHE A 2 7.772 -3.110 -5.066 1.00 0.00 C ATOM 24 CD2 PHE A 2 8.443 -1.561 -3.328 1.00 0.00 C ATOM 25 CE1 PHE A 2 6.732 -2.247 -5.435 1.00 0.00 C ATOM 26 CE2 PHE A 2 7.405 -0.697 -3.695 1.00 0.00 C ATOM 27 CZ PHE A 2 6.548 -1.041 -4.748 1.00 0.00 C ATOM 0 H PHE A 2 7.656 -5.554 -4.033 1.00 0.00 H new ATOM 0 HA PHE A 2 9.996 -5.283 -2.171 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.517 -3.150 -3.077 1.00 0.00 H new ATOM 0 HB3 PHE A 2 10.215 -4.120 -4.505 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.914 -4.041 -5.595 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.103 -1.296 -2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.073 -2.512 -6.249 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.265 0.234 -3.167 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.745 -0.376 -5.030 1.00 0.00 H new ATOM 37 N PRO A 3 8.538 -3.944 -0.543 1.00 0.00 N ATOM 38 CA PRO A 3 7.603 -3.369 0.463 1.00 0.00 C ATOM 39 C PRO A 3 7.122 -1.960 0.072 1.00 0.00 C ATOM 40 O PRO A 3 7.914 -1.114 -0.294 1.00 0.00 O ATOM 41 CB PRO A 3 8.408 -3.288 1.764 1.00 0.00 C ATOM 42 CG PRO A 3 9.784 -3.803 1.486 1.00 0.00 C ATOM 43 CD PRO A 3 9.891 -4.133 -0.001 1.00 0.00 C ATOM 0 HA PRO A 3 6.709 -3.987 0.549 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.451 -2.260 2.123 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.930 -3.879 2.546 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.530 -3.058 1.762 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.984 -4.691 2.086 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.608 -3.479 -0.498 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.235 -5.156 -0.152 1.00 0.00 H new ATOM 51 N PRO A 4 5.840 -1.706 0.159 1.00 0.00 N ATOM 52 CA PRO A 4 5.272 -0.372 -0.180 1.00 0.00 C ATOM 53 C PRO A 4 5.866 0.735 0.699 1.00 0.00 C ATOM 54 O PRO A 4 6.243 0.505 1.830 1.00 0.00 O ATOM 55 CB PRO A 4 3.766 -0.492 0.078 1.00 0.00 C ATOM 56 CG PRO A 4 3.497 -1.881 0.571 1.00 0.00 C ATOM 57 CD PRO A 4 4.812 -2.663 0.585 1.00 0.00 C ATOM 0 HA PRO A 4 5.499 -0.104 -1.212 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.444 0.244 0.815 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.205 -0.295 -0.835 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.066 -1.849 1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.770 -2.376 -0.073 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.027 -3.053 1.580 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.768 -3.518 -0.090 1.00 0.00 H new ATOM 65 N THR A 5 5.953 1.934 0.189 1.00 0.00 N ATOM 66 CA THR A 5 6.521 3.050 1.001 1.00 0.00 C ATOM 67 C THR A 5 5.498 4.189 1.085 1.00 0.00 C ATOM 68 O THR A 5 5.594 5.166 0.369 1.00 0.00 O ATOM 69 CB THR A 5 7.795 3.564 0.324 1.00 0.00 C ATOM 70 OG1 THR A 5 8.552 2.461 -0.157 1.00 0.00 O ATOM 71 CG2 THR A 5 8.627 4.357 1.334 1.00 0.00 C ATOM 0 H THR A 5 5.656 2.189 -0.753 1.00 0.00 H new ATOM 0 HA THR A 5 6.754 2.694 2.004 1.00 0.00 H new ATOM 0 HB THR A 5 7.528 4.212 -0.511 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.367 2.788 -0.592 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.534 4.722 0.852 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.045 5.202 1.701 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.896 3.712 2.170 1.00 0.00 H new ATOM 79 N PRO A 6 4.514 4.062 1.944 1.00 0.00 N ATOM 80 CA PRO A 6 3.457 5.100 2.093 1.00 0.00 C ATOM 81 C PRO A 6 4.038 6.481 2.445 1.00 0.00 C ATOM 82 O PRO A 6 5.075 6.571 3.070 1.00 0.00 O ATOM 83 CB PRO A 6 2.576 4.614 3.253 1.00 0.00 C ATOM 84 CG PRO A 6 3.151 3.327 3.752 1.00 0.00 C ATOM 85 CD PRO A 6 4.308 2.919 2.840 1.00 0.00 C ATOM 0 HA PRO A 6 2.913 5.223 1.157 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.550 5.356 4.051 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.549 4.470 2.919 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.501 3.443 4.778 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.386 2.550 3.762 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.207 2.704 3.417 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.067 2.017 2.278 1.00 0.00 H new ATOM 93 N PRO A 7 3.367 7.556 2.080 1.00 0.00 N ATOM 94 CA PRO A 7 3.841 8.927 2.412 1.00 0.00 C ATOM 95 C PRO A 7 3.643 9.242 3.900 1.00 0.00 C ATOM 96 O PRO A 7 3.715 8.368 4.742 1.00 0.00 O ATOM 97 CB PRO A 7 2.981 9.868 1.561 1.00 0.00 C ATOM 98 CG PRO A 7 2.036 9.017 0.775 1.00 0.00 C ATOM 99 CD PRO A 7 2.109 7.591 1.319 1.00 0.00 C ATOM 0 HA PRO A 7 4.907 9.035 2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.434 10.566 2.194 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.606 10.464 0.896 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.020 9.403 0.857 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.300 9.034 -0.283 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.253 7.364 1.955 1.00 0.00 H new ATOM 0 HD3 PRO A 7 2.111 6.857 0.513 1.00 0.00 H new ATOM 107 N GLY A 8 3.380 10.478 4.229 1.00 0.00 N ATOM 108 CA GLY A 8 3.162 10.836 5.660 1.00 0.00 C ATOM 109 C GLY A 8 1.705 10.551 6.032 1.00 0.00 C ATOM 110 O GLY A 8 0.906 10.180 5.198 1.00 0.00 O ATOM 0 H GLY A 8 3.307 11.254 3.571 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.832 10.260 6.298 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.393 11.889 5.823 1.00 0.00 H new ATOM 114 N GLU A 9 1.353 10.715 7.275 1.00 0.00 N ATOM 115 CA GLU A 9 -0.054 10.448 7.691 1.00 0.00 C ATOM 116 C GLU A 9 -0.996 11.473 7.050 1.00 0.00 C ATOM 117 O GLU A 9 -2.106 11.157 6.667 1.00 0.00 O ATOM 118 CB GLU A 9 -0.162 10.550 9.213 1.00 0.00 C ATOM 119 CG GLU A 9 -1.579 10.172 9.649 1.00 0.00 C ATOM 120 CD GLU A 9 -1.729 10.410 11.151 1.00 0.00 C ATOM 121 OE1 GLU A 9 -0.806 10.950 11.740 1.00 0.00 O ATOM 122 OE2 GLU A 9 -2.762 10.047 11.688 1.00 0.00 O ATOM 0 H GLU A 9 1.976 11.022 8.022 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.337 9.447 7.365 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.564 9.888 9.685 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.072 11.564 9.538 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.310 10.766 9.101 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.777 9.126 9.414 1.00 0.00 H new ATOM 129 N GLU A 10 -0.567 12.698 6.945 1.00 0.00 N ATOM 130 CA GLU A 10 -1.436 13.753 6.347 1.00 0.00 C ATOM 131 C GLU A 10 -1.652 13.488 4.854 1.00 0.00 C ATOM 132 O GLU A 10 -2.642 13.897 4.282 1.00 0.00 O ATOM 133 CB GLU A 10 -0.774 15.120 6.528 1.00 0.00 C ATOM 134 CG GLU A 10 -0.697 15.453 8.018 1.00 0.00 C ATOM 135 CD GLU A 10 -0.109 16.853 8.199 1.00 0.00 C ATOM 136 OE1 GLU A 10 0.404 17.389 7.230 1.00 0.00 O ATOM 137 OE2 GLU A 10 -0.182 17.368 9.303 1.00 0.00 O ATOM 0 H GLU A 10 0.353 13.018 7.249 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.403 13.738 6.851 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.226 15.113 6.094 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.345 15.885 6.002 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.690 15.404 8.464 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.079 14.718 8.534 1.00 0.00 H new ATOM 144 N ALA A 11 -0.730 12.826 4.213 1.00 0.00 N ATOM 145 CA ALA A 11 -0.886 12.562 2.753 1.00 0.00 C ATOM 146 C ALA A 11 -2.355 12.286 2.423 1.00 0.00 C ATOM 147 O ALA A 11 -3.104 11.789 3.241 1.00 0.00 O ATOM 148 CB ALA A 11 -0.039 11.352 2.360 1.00 0.00 C ATOM 0 H ALA A 11 0.123 12.457 4.634 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.554 13.438 2.196 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.153 11.159 1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.009 11.554 2.582 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.368 10.479 2.924 1.00 0.00 H new ATOM 154 N PRO A 12 -2.759 12.615 1.224 1.00 0.00 N ATOM 155 CA PRO A 12 -4.158 12.411 0.757 1.00 0.00 C ATOM 156 C PRO A 12 -4.648 10.983 1.023 1.00 0.00 C ATOM 157 O PRO A 12 -3.879 10.042 1.018 1.00 0.00 O ATOM 158 CB PRO A 12 -4.115 12.678 -0.761 1.00 0.00 C ATOM 159 CG PRO A 12 -2.693 13.026 -1.109 1.00 0.00 C ATOM 160 CD PRO A 12 -1.916 13.223 0.192 1.00 0.00 C ATOM 0 HA PRO A 12 -4.846 13.071 1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.443 11.799 -1.316 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.787 13.493 -1.028 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.242 12.232 -1.704 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.661 13.933 -1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.938 12.743 0.146 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.743 14.280 0.394 1.00 0.00 H new ATOM 168 N VAL A 13 -5.924 10.813 1.255 1.00 0.00 N ATOM 169 CA VAL A 13 -6.458 9.451 1.519 1.00 0.00 C ATOM 170 C VAL A 13 -6.302 8.591 0.265 1.00 0.00 C ATOM 171 O VAL A 13 -6.323 7.377 0.329 1.00 0.00 O ATOM 172 CB VAL A 13 -7.936 9.550 1.885 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.147 10.694 2.877 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.757 9.806 0.620 1.00 0.00 C ATOM 0 H VAL A 13 -6.617 11.561 1.272 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.907 8.997 2.342 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.259 8.616 2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.204 10.761 3.136 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.564 10.506 3.779 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.824 11.632 2.425 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.813 9.877 0.880 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.433 10.739 0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.610 8.985 -0.081 1.00 0.00 H new ATOM 184 N GLU A 14 -6.137 9.206 -0.874 1.00 0.00 N ATOM 185 CA GLU A 14 -5.970 8.416 -2.119 1.00 0.00 C ATOM 186 C GLU A 14 -4.692 7.601 -1.991 1.00 0.00 C ATOM 187 O GLU A 14 -4.619 6.461 -2.403 1.00 0.00 O ATOM 188 CB GLU A 14 -5.856 9.363 -3.316 1.00 0.00 C ATOM 189 CG GLU A 14 -7.159 10.147 -3.475 1.00 0.00 C ATOM 190 CD GLU A 14 -7.062 11.050 -4.707 1.00 0.00 C ATOM 191 OE1 GLU A 14 -5.977 11.157 -5.254 1.00 0.00 O ATOM 192 OE2 GLU A 14 -8.074 11.619 -5.081 1.00 0.00 O ATOM 0 H GLU A 14 -6.111 10.219 -0.993 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.827 7.759 -2.270 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.022 10.050 -3.171 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.648 8.796 -4.223 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.999 9.460 -3.579 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.346 10.747 -2.585 1.00 0.00 H new ATOM 199 N ASP A 15 -3.683 8.180 -1.401 1.00 0.00 N ATOM 200 CA ASP A 15 -2.410 7.443 -1.224 1.00 0.00 C ATOM 201 C ASP A 15 -2.637 6.272 -0.268 1.00 0.00 C ATOM 202 O ASP A 15 -2.102 5.195 -0.449 1.00 0.00 O ATOM 203 CB ASP A 15 -1.345 8.379 -0.648 1.00 0.00 C ATOM 204 CG ASP A 15 -0.988 9.443 -1.686 1.00 0.00 C ATOM 205 OD1 ASP A 15 -1.375 9.279 -2.831 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.331 10.403 -1.319 1.00 0.00 O ATOM 0 H ASP A 15 -3.689 9.132 -1.035 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.069 7.068 -2.189 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.715 8.852 0.262 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.456 7.811 -0.373 1.00 0.00 H new ATOM 211 N LEU A 16 -3.427 6.475 0.753 1.00 0.00 N ATOM 212 CA LEU A 16 -3.685 5.374 1.722 1.00 0.00 C ATOM 213 C LEU A 16 -4.342 4.202 0.993 1.00 0.00 C ATOM 214 O LEU A 16 -3.993 3.057 1.199 1.00 0.00 O ATOM 215 CB LEU A 16 -4.616 5.875 2.829 1.00 0.00 C ATOM 216 CG LEU A 16 -4.759 4.797 3.901 1.00 0.00 C ATOM 217 CD1 LEU A 16 -3.445 4.669 4.674 1.00 0.00 C ATOM 218 CD2 LEU A 16 -5.881 5.184 4.868 1.00 0.00 C ATOM 0 H LEU A 16 -3.903 7.354 0.956 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.743 5.047 2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.217 6.789 3.268 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.593 6.121 2.413 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.998 3.845 3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.547 3.900 5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.644 4.394 3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.207 5.622 5.147 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.983 4.415 5.633 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.641 6.136 5.341 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.818 5.277 4.319 1.00 0.00 H new ATOM 230 N ILE A 17 -5.281 4.482 0.132 1.00 0.00 N ATOM 231 CA ILE A 17 -5.948 3.384 -0.621 1.00 0.00 C ATOM 232 C ILE A 17 -4.907 2.622 -1.436 1.00 0.00 C ATOM 233 O ILE A 17 -4.838 1.410 -1.400 1.00 0.00 O ATOM 234 CB ILE A 17 -6.994 3.967 -1.568 1.00 0.00 C ATOM 235 CG1 ILE A 17 -8.186 4.489 -0.762 1.00 0.00 C ATOM 236 CG2 ILE A 17 -7.455 2.878 -2.536 1.00 0.00 C ATOM 237 CD1 ILE A 17 -9.132 5.254 -1.687 1.00 0.00 C ATOM 0 H ILE A 17 -5.615 5.422 -0.082 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.432 2.709 0.085 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.560 4.793 -2.131 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.713 3.658 -0.292 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.839 5.141 0.040 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.202 3.288 -3.215 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.602 2.517 -3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.890 2.052 -1.974 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.981 5.626 -1.113 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.602 6.094 -2.136 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.489 4.589 -2.473 1.00 0.00 H new ATOM 249 N ARG A 18 -4.091 3.328 -2.167 1.00 0.00 N ATOM 250 CA ARG A 18 -3.049 2.652 -2.980 1.00 0.00 C ATOM 251 C ARG A 18 -2.197 1.771 -2.066 1.00 0.00 C ATOM 252 O ARG A 18 -1.765 0.702 -2.448 1.00 0.00 O ATOM 253 CB ARG A 18 -2.170 3.703 -3.659 1.00 0.00 C ATOM 254 CG ARG A 18 -1.055 3.007 -4.442 1.00 0.00 C ATOM 255 CD ARG A 18 0.285 3.331 -3.787 1.00 0.00 C ATOM 256 NE ARG A 18 0.146 3.181 -2.311 1.00 0.00 N ATOM 257 CZ ARG A 18 1.207 3.170 -1.553 1.00 0.00 C ATOM 258 NH1 ARG A 18 1.732 4.296 -1.149 1.00 0.00 N ATOM 259 NH2 ARG A 18 1.747 2.035 -1.201 1.00 0.00 N ATOM 0 H ARG A 18 -4.103 4.346 -2.235 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.518 2.034 -3.745 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.771 4.317 -4.330 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.742 4.372 -2.912 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.218 1.929 -4.453 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.058 3.341 -5.480 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.060 2.663 -4.163 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.591 4.347 -4.036 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.780 3.087 -1.893 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.312 5.183 -1.426 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.562 4.288 -0.556 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.339 1.156 -1.519 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.577 2.027 -0.608 1.00 0.00 H new ATOM 273 N PHE A 19 -1.961 2.203 -0.857 1.00 0.00 N ATOM 274 CA PHE A 19 -1.146 1.372 0.072 1.00 0.00 C ATOM 275 C PHE A 19 -1.860 0.046 0.305 1.00 0.00 C ATOM 276 O PHE A 19 -1.291 -1.014 0.135 1.00 0.00 O ATOM 277 CB PHE A 19 -0.976 2.091 1.409 1.00 0.00 C ATOM 278 CG PHE A 19 -0.190 1.204 2.342 1.00 0.00 C ATOM 279 CD1 PHE A 19 1.198 1.098 2.205 1.00 0.00 C ATOM 280 CD2 PHE A 19 -0.854 0.478 3.339 1.00 0.00 C ATOM 281 CE1 PHE A 19 1.925 0.269 3.068 1.00 0.00 C ATOM 282 CE2 PHE A 19 -0.127 -0.352 4.202 1.00 0.00 C ATOM 283 CZ PHE A 19 1.263 -0.456 4.066 1.00 0.00 C ATOM 0 H PHE A 19 -2.294 3.088 -0.475 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.163 1.200 -0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.458 3.039 1.264 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.950 2.322 1.840 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.709 1.655 1.434 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.926 0.558 3.442 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.997 0.189 2.964 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.638 -0.911 4.972 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.824 -1.096 4.731 1.00 0.00 H new ATOM 293 N TYR A 20 -3.109 0.093 0.676 1.00 0.00 N ATOM 294 CA TYR A 20 -3.851 -1.172 0.895 1.00 0.00 C ATOM 295 C TYR A 20 -3.826 -1.968 -0.406 1.00 0.00 C ATOM 296 O TYR A 20 -3.671 -3.173 -0.409 1.00 0.00 O ATOM 297 CB TYR A 20 -5.298 -0.869 1.287 1.00 0.00 C ATOM 298 CG TYR A 20 -6.001 -2.164 1.615 1.00 0.00 C ATOM 299 CD1 TYR A 20 -5.888 -2.717 2.897 1.00 0.00 C ATOM 300 CD2 TYR A 20 -6.758 -2.820 0.636 1.00 0.00 C ATOM 301 CE1 TYR A 20 -6.530 -3.923 3.199 1.00 0.00 C ATOM 302 CE2 TYR A 20 -7.402 -4.026 0.939 1.00 0.00 C ATOM 303 CZ TYR A 20 -7.288 -4.578 2.221 1.00 0.00 C ATOM 304 OH TYR A 20 -7.919 -5.768 2.519 1.00 0.00 O ATOM 0 H TYR A 20 -3.642 0.948 0.835 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.387 -1.744 1.699 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.323 -0.199 2.147 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.810 -0.359 0.471 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.305 -2.212 3.653 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.845 -2.395 -0.353 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.441 -4.349 4.187 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.987 -4.530 0.184 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.403 -6.088 1.729 1.00 0.00 H new ATOM 314 N ASN A 21 -3.964 -1.296 -1.517 1.00 0.00 N ATOM 315 CA ASN A 21 -3.930 -2.008 -2.821 1.00 0.00 C ATOM 316 C ASN A 21 -2.570 -2.689 -2.966 1.00 0.00 C ATOM 317 O ASN A 21 -2.472 -3.838 -3.349 1.00 0.00 O ATOM 318 CB ASN A 21 -4.107 -0.996 -3.955 1.00 0.00 C ATOM 319 CG ASN A 21 -5.328 -0.118 -3.677 1.00 0.00 C ATOM 320 OD1 ASN A 21 -5.406 1.000 -4.147 1.00 0.00 O ATOM 321 ND2 ASN A 21 -6.292 -0.575 -2.929 1.00 0.00 N ATOM 0 H ASN A 21 -4.098 -0.287 -1.575 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.730 -2.747 -2.865 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.215 -0.377 -4.045 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.230 -1.517 -4.904 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.109 0.005 -2.739 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.229 -1.513 -2.533 1.00 0.00 H new ATOM 328 N ASP A 22 -1.519 -1.982 -2.650 1.00 0.00 N ATOM 329 CA ASP A 22 -0.159 -2.574 -2.758 1.00 0.00 C ATOM 330 C ASP A 22 0.022 -3.650 -1.686 1.00 0.00 C ATOM 331 O ASP A 22 0.616 -4.682 -1.925 1.00 0.00 O ATOM 332 CB ASP A 22 0.886 -1.478 -2.559 1.00 0.00 C ATOM 333 CG ASP A 22 0.782 -0.466 -3.699 1.00 0.00 C ATOM 334 OD1 ASP A 22 0.105 -0.761 -4.670 1.00 0.00 O ATOM 335 OD2 ASP A 22 1.380 0.588 -3.579 1.00 0.00 O ATOM 0 H ASP A 22 -1.546 -1.017 -2.321 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.037 -3.023 -3.743 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.730 -0.981 -1.601 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.885 -1.913 -2.534 1.00 0.00 H new ATOM 340 N LEU A 23 -0.482 -3.416 -0.502 1.00 0.00 N ATOM 341 CA LEU A 23 -0.328 -4.430 0.575 1.00 0.00 C ATOM 342 C LEU A 23 -0.953 -5.745 0.111 1.00 0.00 C ATOM 343 O LEU A 23 -0.387 -6.807 0.282 1.00 0.00 O ATOM 344 CB LEU A 23 -1.029 -3.942 1.843 1.00 0.00 C ATOM 345 CG LEU A 23 -0.702 -4.885 3.001 1.00 0.00 C ATOM 346 CD1 LEU A 23 0.761 -4.699 3.409 1.00 0.00 C ATOM 347 CD2 LEU A 23 -1.604 -4.560 4.194 1.00 0.00 C ATOM 0 H LEU A 23 -0.990 -2.572 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 23 0.729 -4.583 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.706 -2.929 2.083 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.107 -3.904 1.684 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.868 -5.916 2.688 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.997 -5.370 4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.407 -4.926 2.561 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.923 -3.668 3.722 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.371 -5.232 5.020 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.436 -3.529 4.507 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.648 -4.687 3.906 1.00 0.00 H new ATOM 359 N GLN A 24 -2.106 -5.681 -0.498 1.00 0.00 N ATOM 360 CA GLN A 24 -2.748 -6.929 -0.995 1.00 0.00 C ATOM 361 C GLN A 24 -1.821 -7.568 -2.023 1.00 0.00 C ATOM 362 O GLN A 24 -1.648 -8.768 -2.059 1.00 0.00 O ATOM 363 CB GLN A 24 -4.092 -6.593 -1.645 1.00 0.00 C ATOM 364 CG GLN A 24 -4.841 -7.887 -1.963 1.00 0.00 C ATOM 365 CD GLN A 24 -6.184 -7.556 -2.616 1.00 0.00 C ATOM 366 OE1 GLN A 24 -6.236 -6.830 -3.588 1.00 0.00 O ATOM 367 NE2 GLN A 24 -7.279 -8.067 -2.123 1.00 0.00 N ATOM 0 H GLN A 24 -2.628 -4.822 -0.672 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.922 -7.619 -0.169 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.686 -5.971 -0.976 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.933 -6.018 -2.557 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.245 -8.510 -2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.001 -8.460 -1.050 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.235 -8.677 -1.307 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.179 -7.857 -2.554 1.00 0.00 H new ATOM 376 N GLN A 25 -1.208 -6.767 -2.847 1.00 0.00 N ATOM 377 CA GLN A 25 -0.276 -7.316 -3.865 1.00 0.00 C ATOM 378 C GLN A 25 0.857 -8.067 -3.158 1.00 0.00 C ATOM 379 O GLN A 25 1.293 -9.110 -3.599 1.00 0.00 O ATOM 380 CB GLN A 25 0.310 -6.160 -4.679 1.00 0.00 C ATOM 381 CG GLN A 25 1.145 -6.712 -5.836 1.00 0.00 C ATOM 382 CD GLN A 25 1.928 -5.567 -6.482 1.00 0.00 C ATOM 383 OE1 GLN A 25 2.666 -4.871 -5.814 1.00 0.00 O ATOM 384 NE2 GLN A 25 1.796 -5.337 -7.760 1.00 0.00 N ATOM 0 H GLN A 25 -1.314 -5.753 -2.858 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.809 -7.999 -4.527 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.493 -5.531 -5.065 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.929 -5.530 -4.040 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.830 -7.478 -5.473 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.498 -7.187 -6.573 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.177 -5.921 -8.322 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.312 -4.573 -8.197 1.00 0.00 H new ATOM 393 N TYR A 26 1.339 -7.537 -2.067 1.00 0.00 N ATOM 394 CA TYR A 26 2.449 -8.209 -1.328 1.00 0.00 C ATOM 395 C TYR A 26 1.971 -9.538 -0.739 1.00 0.00 C ATOM 396 O TYR A 26 2.590 -10.568 -0.914 1.00 0.00 O ATOM 397 CB TYR A 26 2.909 -7.296 -0.194 1.00 0.00 C ATOM 398 CG TYR A 26 4.037 -7.955 0.560 1.00 0.00 C ATOM 399 CD1 TYR A 26 5.339 -7.891 0.058 1.00 0.00 C ATOM 400 CD2 TYR A 26 3.779 -8.630 1.760 1.00 0.00 C ATOM 401 CE1 TYR A 26 6.389 -8.499 0.753 1.00 0.00 C ATOM 402 CE2 TYR A 26 4.830 -9.239 2.458 1.00 0.00 C ATOM 403 CZ TYR A 26 6.135 -9.173 1.953 1.00 0.00 C ATOM 404 OH TYR A 26 7.170 -9.772 2.641 1.00 0.00 O ATOM 0 H TYR A 26 1.011 -6.664 -1.653 1.00 0.00 H new ATOM 0 HA TYR A 26 3.271 -8.405 -2.017 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.238 -6.338 -0.596 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.078 -7.091 0.481 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.535 -7.371 -0.868 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.772 -8.681 2.146 1.00 0.00 H new ATOM 0 HE1 TYR A 26 7.395 -8.449 0.364 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.634 -9.759 3.384 1.00 0.00 H new ATOM 0 HH TYR A 26 6.821 -10.195 3.453 1.00 0.00 H new ATOM 414 N LEU A 27 0.879 -9.518 -0.032 1.00 0.00 N ATOM 415 CA LEU A 27 0.358 -10.772 0.577 1.00 0.00 C ATOM 416 C LEU A 27 -0.284 -11.655 -0.496 1.00 0.00 C ATOM 417 O LEU A 27 -0.164 -12.863 -0.476 1.00 0.00 O ATOM 418 CB LEU A 27 -0.684 -10.411 1.633 1.00 0.00 C ATOM 419 CG LEU A 27 0.004 -9.761 2.833 1.00 0.00 C ATOM 420 CD1 LEU A 27 -1.039 -9.418 3.899 1.00 0.00 C ATOM 421 CD2 LEU A 27 1.023 -10.741 3.419 1.00 0.00 C ATOM 0 H LEU A 27 0.322 -8.684 0.152 1.00 0.00 H new ATOM 0 HA LEU A 27 1.181 -11.321 1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.422 -9.729 1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.220 -11.306 1.949 1.00 0.00 H new ATOM 0 HG LEU A 27 0.509 -8.849 2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.547 -8.955 4.754 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.771 -8.726 3.483 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.544 -10.329 4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.517 -10.283 4.276 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.512 -11.650 3.738 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.766 -10.989 2.661 1.00 0.00 H new ATOM 433 N ASN A 28 -0.980 -11.058 -1.423 1.00 0.00 N ATOM 434 CA ASN A 28 -1.653 -11.855 -2.490 1.00 0.00 C ATOM 435 C ASN A 28 -0.629 -12.657 -3.301 1.00 0.00 C ATOM 436 O ASN A 28 -0.844 -13.814 -3.604 1.00 0.00 O ATOM 437 CB ASN A 28 -2.411 -10.906 -3.412 1.00 0.00 C ATOM 438 CG ASN A 28 -3.249 -11.711 -4.400 1.00 0.00 C ATOM 439 OD1 ASN A 28 -4.261 -12.279 -4.041 1.00 0.00 O ATOM 440 ND2 ASN A 28 -2.859 -11.784 -5.638 1.00 0.00 N ATOM 0 H ASN A 28 -1.113 -10.049 -1.489 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.344 -12.558 -2.025 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.054 -10.249 -2.825 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.710 -10.268 -3.950 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.404 -12.320 -6.313 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.008 -11.305 -5.934 1.00 0.00 H new ATOM 447 N VAL A 29 0.480 -12.067 -3.653 1.00 0.00 N ATOM 448 CA VAL A 29 1.499 -12.817 -4.434 1.00 0.00 C ATOM 449 C VAL A 29 2.170 -13.831 -3.516 1.00 0.00 C ATOM 450 O VAL A 29 2.585 -14.890 -3.938 1.00 0.00 O ATOM 451 CB VAL A 29 2.539 -11.844 -4.985 1.00 0.00 C ATOM 452 CG1 VAL A 29 1.880 -10.926 -6.015 1.00 0.00 C ATOM 453 CG2 VAL A 29 3.108 -11.005 -3.839 1.00 0.00 C ATOM 0 H VAL A 29 0.723 -11.101 -3.434 1.00 0.00 H new ATOM 0 HA VAL A 29 1.025 -13.335 -5.268 1.00 0.00 H new ATOM 0 HB VAL A 29 3.346 -12.402 -5.460 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.621 -10.231 -6.409 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.475 -11.525 -6.830 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.074 -10.366 -5.541 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.851 -10.310 -4.231 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.303 -10.445 -3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.577 -11.661 -3.106 1.00 0.00 H new ATOM 463 N VAL A 30 2.263 -13.514 -2.255 1.00 0.00 N ATOM 464 CA VAL A 30 2.888 -14.459 -1.293 1.00 0.00 C ATOM 465 C VAL A 30 4.311 -14.795 -1.746 1.00 0.00 C ATOM 466 O VAL A 30 4.674 -14.397 -2.841 1.00 0.00 O ATOM 467 CB VAL A 30 2.048 -15.734 -1.244 1.00 0.00 C ATOM 468 CG1 VAL A 30 2.744 -16.779 -0.369 1.00 0.00 C ATOM 469 CG2 VAL A 30 0.671 -15.411 -0.658 1.00 0.00 C ATOM 470 OXT VAL A 30 5.013 -15.445 -0.989 1.00 0.00 O ATOM 0 H VAL A 30 1.932 -12.639 -1.850 1.00 0.00 H new ATOM 0 HA VAL A 30 2.932 -14.005 -0.303 1.00 0.00 H new ATOM 0 HB VAL A 30 1.933 -16.131 -2.253 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.141 -17.687 -0.337 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.724 -17.009 -0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.863 -16.387 0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.069 -16.319 -0.622 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.789 -15.013 0.350 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.174 -14.671 -1.284 1.00 0.00 H new TER 480 VAL A 30