USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 53:sc= -0.0234 USER MOD Single : A 5 GLN : amide:sc= -1.19 X(o=-1.2,f=-1.3) USER MOD Single : A 13 MET CE :methyl 148:sc= -0.31 (180deg=-1.32!) USER MOD Single : A 14 SER OG : rot 180:sc= 0.462 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.623 X(o=-0.62,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.781 -7.846 -7.342 1.00 0.00 N ATOM 2 CA GLU A 1 -12.656 -6.724 -6.375 1.00 0.00 C ATOM 3 C GLU A 1 -12.846 -7.208 -4.942 1.00 0.00 C ATOM 4 O GLU A 1 -13.973 -7.406 -4.487 1.00 0.00 O ATOM 5 CB GLU A 1 -13.706 -5.666 -6.720 1.00 0.00 C ATOM 6 CG GLU A 1 -13.167 -4.531 -7.575 1.00 0.00 C ATOM 7 CD GLU A 1 -13.951 -3.246 -7.396 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.229 -2.876 -6.236 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.286 -2.608 -8.416 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.647 -7.487 -8.309 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.058 -8.564 -7.136 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.726 -8.273 -7.259 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.655 -6.298 -6.447 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.533 -6.144 -7.245 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.111 -5.253 -5.796 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.122 -4.354 -7.321 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.194 -4.826 -8.624 1.00 0.00 H new ATOM 18 N THR A 2 -11.738 -7.394 -4.233 1.00 0.00 N ATOM 19 CA THR A 2 -11.783 -7.853 -2.849 1.00 0.00 C ATOM 20 C THR A 2 -11.106 -6.851 -1.922 1.00 0.00 C ATOM 21 O THR A 2 -10.694 -5.773 -2.349 1.00 0.00 O ATOM 22 CB THR A 2 -11.108 -9.220 -2.721 1.00 0.00 C ATOM 23 OG1 THR A 2 -11.163 -9.684 -1.383 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.656 -9.213 -3.144 1.00 0.00 C ATOM 0 H THR A 2 -10.797 -7.234 -4.594 1.00 0.00 H new ATOM 0 HA THR A 2 -12.829 -7.943 -2.556 1.00 0.00 H new ATOM 0 HB THR A 2 -11.662 -9.878 -3.391 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.090 -9.658 -1.066 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.238 -10.213 -3.028 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.583 -8.908 -4.188 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.099 -8.513 -2.521 1.00 0.00 H new ATOM 32 N ARG A 3 -10.992 -7.214 -0.649 1.00 0.00 N ATOM 33 CA ARG A 3 -10.364 -6.347 0.341 1.00 0.00 C ATOM 34 C ARG A 3 -8.855 -6.566 0.376 1.00 0.00 C ATOM 35 O ARG A 3 -8.091 -5.649 0.676 1.00 0.00 O ATOM 36 CB ARG A 3 -10.961 -6.604 1.727 1.00 0.00 C ATOM 37 CG ARG A 3 -12.450 -6.310 1.811 1.00 0.00 C ATOM 38 CD ARG A 3 -12.725 -4.816 1.811 1.00 0.00 C ATOM 39 NE ARG A 3 -13.987 -4.491 1.149 1.00 0.00 N ATOM 40 CZ ARG A 3 -15.182 -4.646 1.715 1.00 0.00 C ATOM 41 NH1 ARG A 3 -15.283 -5.120 2.950 1.00 0.00 N ATOM 42 NH2 ARG A 3 -16.279 -4.325 1.043 1.00 0.00 N ATOM 0 H ARG A 3 -11.327 -8.103 -0.278 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.557 -5.313 0.056 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.788 -7.645 2.001 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.436 -5.991 2.459 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.962 -6.775 0.968 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -12.859 -6.756 2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.750 -4.452 2.838 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.908 -4.297 1.309 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.950 -4.124 0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.442 -5.368 3.471 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -16.201 -5.236 3.378 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.207 -3.960 0.093 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.195 -4.443 1.476 1.00 0.00 H new ATOM 56 N GLU A 4 -8.432 -7.788 0.068 1.00 0.00 N ATOM 57 CA GLU A 4 -7.014 -8.129 0.064 1.00 0.00 C ATOM 58 C GLU A 4 -6.266 -7.340 -1.006 1.00 0.00 C ATOM 59 O GLU A 4 -5.082 -7.039 -0.854 1.00 0.00 O ATOM 60 CB GLU A 4 -6.830 -9.629 -0.171 1.00 0.00 C ATOM 61 CG GLU A 4 -5.428 -10.127 0.142 1.00 0.00 C ATOM 62 CD GLU A 4 -5.105 -10.067 1.623 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.813 -8.961 2.121 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.146 -11.127 2.282 1.00 0.00 O ATOM 0 H GLU A 4 -9.051 -8.559 -0.182 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.601 -7.867 1.038 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.546 -10.175 0.443 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.064 -9.857 -1.211 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.325 -11.154 -0.207 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.702 -9.529 -0.409 1.00 0.00 H new ATOM 71 N GLN A 5 -6.963 -7.006 -2.087 1.00 0.00 N ATOM 72 CA GLN A 5 -6.360 -6.254 -3.181 1.00 0.00 C ATOM 73 C GLN A 5 -6.313 -4.764 -2.858 1.00 0.00 C ATOM 74 O GLN A 5 -5.384 -4.061 -3.256 1.00 0.00 O ATOM 75 CB GLN A 5 -7.137 -6.485 -4.479 1.00 0.00 C ATOM 76 CG GLN A 5 -8.550 -5.924 -4.455 1.00 0.00 C ATOM 77 CD GLN A 5 -9.166 -5.841 -5.838 1.00 0.00 C ATOM 78 OE1 GLN A 5 -9.634 -4.783 -6.260 1.00 0.00 O ATOM 79 NE2 GLN A 5 -9.170 -6.961 -6.552 1.00 0.00 N ATOM 0 H GLN A 5 -7.945 -7.244 -2.229 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.338 -6.610 -3.312 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.590 -6.031 -5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.184 -7.556 -4.678 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.175 -6.551 -3.819 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.535 -4.930 -4.007 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.771 -7.815 -6.163 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.572 -6.967 -7.490 1.00 0.00 H new ATOM 88 N ARG A 6 -7.319 -4.287 -2.133 1.00 0.00 N ATOM 89 CA ARG A 6 -7.389 -2.882 -1.754 1.00 0.00 C ATOM 90 C ARG A 6 -6.258 -2.527 -0.798 1.00 0.00 C ATOM 91 O ARG A 6 -5.649 -1.463 -0.904 1.00 0.00 O ATOM 92 CB ARG A 6 -8.738 -2.573 -1.106 1.00 0.00 C ATOM 93 CG ARG A 6 -9.247 -1.171 -1.398 1.00 0.00 C ATOM 94 CD ARG A 6 -9.859 -0.527 -0.163 1.00 0.00 C ATOM 95 NE ARG A 6 -9.358 0.828 0.052 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.715 1.876 -0.684 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.574 1.731 -1.686 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.212 3.074 -0.420 1.00 0.00 N ATOM 0 H ARG A 6 -8.097 -4.854 -1.796 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.284 -2.279 -2.656 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.474 -3.298 -1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.651 -2.702 -0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.425 -0.554 -1.761 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.991 -1.212 -2.194 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.944 -0.500 -0.268 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.638 -1.138 0.712 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.695 0.979 0.812 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.964 0.812 -1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.844 2.539 -2.247 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.551 3.192 0.348 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.486 3.878 -0.985 1.00 0.00 H new ATOM 112 N ALA A 7 -5.983 -3.430 0.135 1.00 0.00 N ATOM 113 CA ALA A 7 -4.923 -3.221 1.114 1.00 0.00 C ATOM 114 C ALA A 7 -3.581 -2.993 0.426 1.00 0.00 C ATOM 115 O ALA A 7 -2.718 -2.288 0.947 1.00 0.00 O ATOM 116 CB ALA A 7 -4.839 -4.408 2.061 1.00 0.00 C ATOM 0 H ALA A 7 -6.480 -4.315 0.235 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.163 -2.328 1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.044 -4.239 2.787 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.788 -4.524 2.584 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.625 -5.313 1.492 1.00 0.00 H new ATOM 122 N ILE A 8 -3.415 -3.595 -0.748 1.00 0.00 N ATOM 123 CA ILE A 8 -2.179 -3.457 -1.508 1.00 0.00 C ATOM 124 C ILE A 8 -2.017 -2.040 -2.046 1.00 0.00 C ATOM 125 O ILE A 8 -1.008 -1.380 -1.798 1.00 0.00 O ATOM 126 CB ILE A 8 -2.134 -4.450 -2.686 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.394 -5.873 -2.191 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.795 -4.367 -3.403 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.319 -6.397 -1.264 1.00 0.00 C ATOM 0 H ILE A 8 -4.121 -4.182 -1.193 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.360 -3.676 -0.823 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.917 -4.183 -3.395 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.353 -5.899 -1.674 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.477 -6.538 -3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.781 -5.075 -4.232 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.649 -3.357 -3.786 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.007 -4.609 -2.706 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.570 -7.411 -0.953 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.361 -6.403 -1.784 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.251 -5.755 -0.386 1.00 0.00 H new ATOM 141 N ARG A 9 -3.018 -1.583 -2.787 1.00 0.00 N ATOM 142 CA ARG A 9 -2.996 -0.244 -3.371 1.00 0.00 C ATOM 143 C ARG A 9 -2.741 0.820 -2.307 1.00 0.00 C ATOM 144 O ARG A 9 -2.092 1.832 -2.571 1.00 0.00 O ATOM 145 CB ARG A 9 -4.318 0.040 -4.090 1.00 0.00 C ATOM 146 CG ARG A 9 -4.216 -0.049 -5.604 1.00 0.00 C ATOM 147 CD ARG A 9 -5.534 0.306 -6.272 1.00 0.00 C ATOM 148 NE ARG A 9 -6.295 -0.883 -6.649 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.314 -0.870 -7.505 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.698 0.265 -8.074 1.00 0.00 N ATOM 151 NH2 ARG A 9 -7.952 -1.997 -7.792 1.00 0.00 N ATOM 0 H ARG A 9 -3.859 -2.120 -3.000 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.179 -0.205 -4.092 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.071 -0.667 -3.742 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.665 1.036 -3.815 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.435 0.624 -5.957 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.921 -1.058 -5.891 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.130 0.918 -5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.340 0.908 -7.159 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.030 -1.775 -6.232 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.212 1.135 -7.856 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.480 0.268 -8.729 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.662 -2.873 -7.357 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.733 -1.988 -8.448 1.00 0.00 H new ATOM 165 N LEU A 10 -3.255 0.585 -1.104 1.00 0.00 N ATOM 166 CA LEU A 10 -3.082 1.528 -0.004 1.00 0.00 C ATOM 167 C LEU A 10 -1.818 1.218 0.793 1.00 0.00 C ATOM 168 O LEU A 10 -1.255 2.096 1.446 1.00 0.00 O ATOM 169 CB LEU A 10 -4.303 1.500 0.920 1.00 0.00 C ATOM 170 CG LEU A 10 -4.589 0.150 1.580 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.847 0.034 2.903 1.00 0.00 C ATOM 172 CD2 LEU A 10 -6.085 -0.033 1.786 1.00 0.00 C ATOM 0 H LEU A 10 -3.793 -0.248 -0.866 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.981 2.526 -0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.164 2.247 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.180 1.799 0.346 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.233 -0.640 0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.063 -0.933 3.358 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.775 0.121 2.728 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.171 0.830 3.573 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.272 -0.998 2.256 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.464 0.763 2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.592 0.005 0.822 1.00 0.00 H new ATOM 184 N ALA A 11 -1.376 -0.035 0.737 1.00 0.00 N ATOM 185 CA ALA A 11 -0.178 -0.453 1.456 1.00 0.00 C ATOM 186 C ALA A 11 1.072 0.197 0.871 1.00 0.00 C ATOM 187 O ALA A 11 2.053 0.427 1.578 1.00 0.00 O ATOM 188 CB ALA A 11 -0.047 -1.969 1.429 1.00 0.00 C ATOM 0 H ALA A 11 -1.829 -0.777 0.202 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.275 -0.125 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.852 -2.266 1.969 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.920 -2.418 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.022 -2.310 0.396 1.00 0.00 H new ATOM 194 N ARG A 12 1.032 0.488 -0.426 1.00 0.00 N ATOM 195 CA ARG A 12 2.163 1.109 -1.105 1.00 0.00 C ATOM 196 C ARG A 12 1.978 2.620 -1.207 1.00 0.00 C ATOM 197 O ARG A 12 2.320 3.230 -2.221 1.00 0.00 O ATOM 198 CB ARG A 12 2.336 0.508 -2.501 1.00 0.00 C ATOM 199 CG ARG A 12 3.151 -0.775 -2.514 1.00 0.00 C ATOM 200 CD ARG A 12 2.498 -1.845 -3.375 1.00 0.00 C ATOM 201 NE ARG A 12 2.631 -1.555 -4.801 1.00 0.00 N ATOM 202 CZ ARG A 12 3.739 -1.785 -5.503 1.00 0.00 C ATOM 203 NH1 ARG A 12 4.809 -2.306 -4.917 1.00 0.00 N ATOM 204 NH2 ARG A 12 3.776 -1.493 -6.796 1.00 0.00 N ATOM 0 H ARG A 12 0.229 0.304 -1.027 1.00 0.00 H new ATOM 0 HA ARG A 12 3.060 0.913 -0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.352 0.308 -2.926 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.819 1.242 -3.146 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.153 -0.566 -2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.263 -1.146 -1.495 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.951 -2.812 -3.158 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.442 -1.923 -3.118 1.00 0.00 H new ATOM 0 HE ARG A 12 1.829 -1.153 -5.287 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.786 -2.533 -3.923 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.654 -2.480 -5.461 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.956 -1.093 -7.252 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.624 -1.669 -7.334 1.00 0.00 H new ATOM 218 N MET A 13 1.438 3.219 -0.151 1.00 0.00 N ATOM 219 CA MET A 13 1.209 4.658 -0.122 1.00 0.00 C ATOM 220 C MET A 13 2.187 5.345 0.827 1.00 0.00 C ATOM 221 O MET A 13 1.921 5.470 2.023 1.00 0.00 O ATOM 222 CB MET A 13 -0.229 4.959 0.301 1.00 0.00 C ATOM 223 CG MET A 13 -1.189 5.109 -0.868 1.00 0.00 C ATOM 224 SD MET A 13 -2.551 6.233 -0.508 1.00 0.00 S ATOM 225 CE MET A 13 -1.660 7.757 -0.204 1.00 0.00 C ATOM 0 H MET A 13 1.151 2.729 0.696 1.00 0.00 H new ATOM 0 HA MET A 13 1.372 5.047 -1.127 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.583 4.158 0.950 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.241 5.876 0.890 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.642 5.474 -1.738 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.590 4.130 -1.131 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.268 8.604 -0.522 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.443 7.845 0.861 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.726 7.750 -0.765 1.00 0.00 H new ATOM 235 N SER A 14 3.317 5.789 0.287 1.00 0.00 N ATOM 236 CA SER A 14 4.333 6.463 1.088 1.00 0.00 C ATOM 237 C SER A 14 5.171 7.402 0.226 1.00 0.00 C ATOM 238 O SER A 14 4.773 7.763 -0.881 1.00 0.00 O ATOM 239 CB SER A 14 5.232 5.436 1.780 1.00 0.00 C ATOM 240 OG SER A 14 6.018 6.044 2.790 1.00 0.00 O ATOM 0 H SER A 14 3.552 5.695 -0.701 1.00 0.00 H new ATOM 0 HA SER A 14 3.827 7.058 1.849 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.619 4.648 2.217 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.882 4.963 1.044 1.00 0.00 H new ATOM 0 HG SER A 14 6.582 5.366 3.218 1.00 0.00 H new ATOM 246 N ALA A 15 6.331 7.803 0.741 1.00 0.00 N ATOM 247 CA ALA A 15 7.212 8.708 0.013 1.00 0.00 C ATOM 248 C ALA A 15 6.501 10.029 -0.259 1.00 0.00 C ATOM 249 O ALA A 15 5.511 10.350 0.398 1.00 0.00 O ATOM 250 CB ALA A 15 7.671 8.065 -1.288 1.00 0.00 C ATOM 0 H ALA A 15 6.680 7.516 1.655 1.00 0.00 H new ATOM 0 HA ALA A 15 8.092 8.910 0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.328 8.752 -1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.211 7.144 -1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.803 7.838 -1.908 1.00 0.00 H new ATOM 256 N TYR A 16 7.004 10.795 -1.226 1.00 0.00 N ATOM 257 CA TYR A 16 6.394 12.082 -1.567 1.00 0.00 C ATOM 258 C TYR A 16 4.879 11.946 -1.677 1.00 0.00 C ATOM 259 O TYR A 16 4.372 11.010 -2.294 1.00 0.00 O ATOM 260 CB TYR A 16 6.958 12.658 -2.873 1.00 0.00 C ATOM 261 CG TYR A 16 7.852 11.715 -3.643 1.00 0.00 C ATOM 262 CD1 TYR A 16 7.360 10.516 -4.134 1.00 0.00 C ATOM 263 CD2 TYR A 16 9.184 12.026 -3.877 1.00 0.00 C ATOM 264 CE1 TYR A 16 8.172 9.647 -4.839 1.00 0.00 C ATOM 265 CE2 TYR A 16 10.003 11.165 -4.582 1.00 0.00 C ATOM 266 CZ TYR A 16 9.492 9.976 -5.062 1.00 0.00 C ATOM 267 OH TYR A 16 10.305 9.116 -5.764 1.00 0.00 O ATOM 0 H TYR A 16 7.823 10.552 -1.783 1.00 0.00 H new ATOM 0 HA TYR A 16 6.638 12.774 -0.761 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.127 12.953 -3.513 1.00 0.00 H new ATOM 0 HB3 TYR A 16 7.520 13.563 -2.643 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.326 10.256 -3.963 1.00 0.00 H new ATOM 0 HD2 TYR A 16 9.587 12.955 -3.502 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.774 8.715 -5.213 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.038 11.421 -4.757 1.00 0.00 H new ATOM 0 HH TYR A 16 11.204 9.499 -5.833 1.00 0.00 H new ATOM 277 N ALA A 17 4.164 12.880 -1.065 1.00 0.00 N ATOM 278 CA ALA A 17 2.706 12.858 -1.086 1.00 0.00 C ATOM 279 C ALA A 17 2.127 14.109 -0.433 1.00 0.00 C ATOM 280 O ALA A 17 1.094 14.052 0.233 1.00 0.00 O ATOM 281 CB ALA A 17 2.193 11.607 -0.385 1.00 0.00 C ATOM 0 H ALA A 17 4.568 13.661 -0.549 1.00 0.00 H new ATOM 0 HA ALA A 17 2.380 12.842 -2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.103 11.599 -0.406 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.572 10.722 -0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.536 11.603 0.650 1.00 0.00 H new ATOM 287 N ALA A 18 2.800 15.238 -0.631 1.00 0.00 N ATOM 288 CA ALA A 18 2.352 16.503 -0.062 1.00 0.00 C ATOM 289 C ALA A 18 1.387 17.216 -1.003 1.00 0.00 C ATOM 290 O ALA A 18 0.258 17.533 -0.627 1.00 0.00 O ATOM 291 CB ALA A 18 3.546 17.394 0.248 1.00 0.00 C ATOM 0 H ALA A 18 3.657 15.302 -1.181 1.00 0.00 H new ATOM 0 HA ALA A 18 1.822 16.289 0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.197 18.335 0.672 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.198 16.893 0.964 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.100 17.593 -0.670 1.00 0.00 H new ATOM 297 N ARG A 19 1.839 17.466 -2.227 1.00 0.00 N ATOM 298 CA ARG A 19 1.017 18.142 -3.223 1.00 0.00 C ATOM 299 C ARG A 19 1.331 17.629 -4.626 1.00 0.00 C ATOM 300 O ARG A 19 0.541 16.897 -5.221 1.00 0.00 O ATOM 301 CB ARG A 19 1.238 19.654 -3.154 1.00 0.00 C ATOM 302 CG ARG A 19 0.012 20.428 -2.692 1.00 0.00 C ATOM 303 CD ARG A 19 -0.306 21.591 -3.622 1.00 0.00 C ATOM 304 NE ARG A 19 -0.028 22.883 -2.998 1.00 0.00 N ATOM 305 CZ ARG A 19 1.188 23.419 -2.914 1.00 0.00 C ATOM 306 NH1 ARG A 19 2.241 22.778 -3.407 1.00 0.00 N ATOM 307 NH2 ARG A 19 1.351 24.600 -2.334 1.00 0.00 N ATOM 0 H ARG A 19 2.771 17.210 -2.553 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.029 17.926 -3.005 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.065 19.861 -2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.535 20.015 -4.139 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.845 19.756 -2.644 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.179 20.805 -1.683 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.281 21.496 -4.535 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.356 21.547 -3.912 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.811 23.404 -2.604 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.121 21.869 -3.854 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.170 23.195 -3.339 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.546 25.097 -1.953 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.282 25.012 -2.269 1.00 0.00 H new ATOM 321 N ARG A 20 2.490 18.020 -5.145 1.00 0.00 N ATOM 322 CA ARG A 20 2.911 17.600 -6.477 1.00 0.00 C ATOM 323 C ARG A 20 3.744 16.325 -6.406 1.00 0.00 C ATOM 324 O ARG A 20 3.868 15.709 -5.347 1.00 0.00 O ATOM 325 CB ARG A 20 3.712 18.715 -7.155 1.00 0.00 C ATOM 326 CG ARG A 20 2.921 19.480 -8.202 1.00 0.00 C ATOM 327 CD ARG A 20 3.662 20.727 -8.660 1.00 0.00 C ATOM 328 NE ARG A 20 3.469 21.846 -7.741 1.00 0.00 N ATOM 329 CZ ARG A 20 4.132 22.997 -7.827 1.00 0.00 C ATOM 330 NH1 ARG A 20 5.030 23.184 -8.786 1.00 0.00 N ATOM 331 NH2 ARG A 20 3.897 23.964 -6.950 1.00 0.00 N ATOM 0 H ARG A 20 3.154 18.627 -4.664 1.00 0.00 H new ATOM 0 HA ARG A 20 2.018 17.394 -7.068 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.063 19.413 -6.395 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.596 18.283 -7.623 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.730 18.834 -9.059 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.951 19.762 -7.792 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.726 20.506 -8.744 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.316 21.010 -9.654 1.00 0.00 H new ATOM 0 HE ARG A 20 2.787 21.739 -6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.215 22.443 -9.463 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.535 24.068 -8.847 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.209 23.825 -6.210 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.405 24.846 -7.015 1.00 0.00 H new ATOM 345 N LEU A 21 4.314 15.932 -7.541 1.00 0.00 N ATOM 346 CA LEU A 21 5.135 14.729 -7.608 1.00 0.00 C ATOM 347 C LEU A 21 6.214 14.865 -8.677 1.00 0.00 C ATOM 348 O LEU A 21 6.084 15.661 -9.607 1.00 0.00 O ATOM 349 CB LEU A 21 4.261 13.506 -7.898 1.00 0.00 C ATOM 350 CG LEU A 21 4.623 12.249 -7.107 1.00 0.00 C ATOM 351 CD1 LEU A 21 4.109 12.351 -5.679 1.00 0.00 C ATOM 352 CD2 LEU A 21 4.062 11.011 -7.790 1.00 0.00 C ATOM 0 H LEU A 21 4.222 16.430 -8.427 1.00 0.00 H new ATOM 0 HA LEU A 21 5.623 14.597 -6.642 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.223 13.763 -7.688 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.324 13.278 -8.962 1.00 0.00 H new ATOM 0 HG LEU A 21 5.709 12.162 -7.075 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.376 11.447 -5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.558 13.217 -5.192 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.025 12.462 -5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.329 10.125 -7.214 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.977 11.090 -7.852 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.478 10.930 -8.794 1.00 0.00 H new ATOM 364 N ALA A 22 7.279 14.082 -8.538 1.00 0.00 N ATOM 365 CA ALA A 22 8.382 14.115 -9.492 1.00 0.00 C ATOM 366 C ALA A 22 8.775 12.708 -9.925 1.00 0.00 C ATOM 367 O ALA A 22 8.164 11.725 -9.507 1.00 0.00 O ATOM 368 CB ALA A 22 9.579 14.837 -8.889 1.00 0.00 C ATOM 0 H ALA A 22 7.402 13.417 -7.774 1.00 0.00 H new ATOM 0 HA ALA A 22 8.050 14.659 -10.376 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.395 14.854 -9.611 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.297 15.859 -8.635 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.903 14.315 -7.988 1.00 0.00 H new ATOM 374 N ASN A 23 9.801 12.617 -10.766 1.00 0.00 N ATOM 375 CA ASN A 23 10.276 11.329 -11.256 1.00 0.00 C ATOM 376 C ASN A 23 11.728 11.423 -11.714 1.00 0.00 C ATOM 377 O ASN A 23 11.977 12.055 -12.761 1.00 0.00 O ATOM 378 CB ASN A 23 9.396 10.842 -12.409 1.00 0.00 C ATOM 379 CG ASN A 23 9.271 11.871 -13.515 1.00 0.00 C ATOM 380 OD1 ASN A 23 9.965 11.798 -14.530 1.00 0.00 O ATOM 381 ND2 ASN A 23 8.383 12.841 -13.323 1.00 0.00 N ATOM 382 OXT ASN A 23 12.603 10.864 -11.019 1.00 0.00 O ATOM 0 H ASN A 23 10.319 13.420 -11.122 1.00 0.00 H new ATOM 0 HA ASN A 23 10.218 10.613 -10.436 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.814 9.922 -12.818 1.00 0.00 H new ATOM 0 HB3 ASN A 23 8.404 10.600 -12.028 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.256 13.563 -14.032 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.829 12.863 -12.467 1.00 0.00 H new TER 389 ASN A 23