USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ -140:sc= -1.01 (180deg=-3.29!) USER MOD Single : A 5 HIS : no HD1:sc= -1.01 K(o=-1,f=-0.12) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 1.18 K(o=1.2,f=-0.079) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0358 (180deg=-0.283) USER MOD Single : A 22 SER OG : rot 175:sc= -1.57! USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 11.193 -9.074 1.533 1.00 0.00 N ATOM 2 CA LEU A 1 11.028 -7.882 2.395 1.00 0.00 C ATOM 3 C LEU A 1 11.974 -6.776 1.947 1.00 0.00 C ATOM 4 O LEU A 1 13.190 -6.896 2.090 1.00 0.00 O ATOM 5 CB LEU A 1 11.307 -8.215 3.871 1.00 0.00 C ATOM 6 CG LEU A 1 10.269 -9.088 4.589 1.00 0.00 C ATOM 7 CD1 LEU A 1 10.352 -10.539 4.142 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.456 -8.991 6.094 1.00 0.00 C ATOM 0 H1 LEU A 1 10.261 -9.492 1.336 1.00 0.00 H new ATOM 0 H2 LEU A 1 11.643 -8.795 0.638 1.00 0.00 H new ATOM 0 H3 LEU A 1 11.791 -9.773 2.018 1.00 0.00 H new ATOM 0 HA LEU A 1 9.995 -7.548 2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 1 12.273 -8.717 3.930 1.00 0.00 H new ATOM 0 HB3 LEU A 1 11.401 -7.278 4.419 1.00 0.00 H new ATOM 0 HG LEU A 1 9.279 -8.715 4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.602 -11.126 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 1 10.169 -10.600 3.069 1.00 0.00 H new ATOM 0 HD13 LEU A 1 11.344 -10.932 4.364 1.00 0.00 H new ATOM 0 HD21 LEU A 1 9.714 -9.614 6.594 1.00 0.00 H new ATOM 0 HD22 LEU A 1 11.456 -9.334 6.359 1.00 0.00 H new ATOM 0 HD23 LEU A 1 10.332 -7.955 6.410 1.00 0.00 H new ATOM 22 N ARG A 2 11.414 -5.707 1.401 1.00 0.00 N ATOM 23 CA ARG A 2 12.207 -4.568 0.962 1.00 0.00 C ATOM 24 C ARG A 2 11.724 -3.310 1.680 1.00 0.00 C ATOM 25 O ARG A 2 10.759 -3.371 2.439 1.00 0.00 O ATOM 26 CB ARG A 2 12.076 -4.392 -0.553 1.00 0.00 C ATOM 27 CG ARG A 2 13.285 -3.755 -1.229 1.00 0.00 C ATOM 28 CD ARG A 2 14.471 -4.707 -1.304 1.00 0.00 C ATOM 29 NE ARG A 2 15.083 -4.950 0.000 1.00 0.00 N ATOM 30 CZ ARG A 2 15.718 -6.072 0.326 1.00 0.00 C ATOM 31 NH1 ARG A 2 15.779 -7.082 -0.535 1.00 0.00 N ATOM 32 NH2 ARG A 2 16.279 -6.188 1.521 1.00 0.00 N ATOM 0 H ARG A 2 10.410 -5.604 1.251 1.00 0.00 H new ATOM 0 HA ARG A 2 13.256 -4.741 1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.897 -5.368 -1.004 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.198 -3.780 -0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.011 -3.439 -2.236 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.575 -2.859 -0.681 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.144 -5.656 -1.729 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.220 -4.295 -1.981 1.00 0.00 H new ATOM 0 HE ARG A 2 15.019 -4.214 0.703 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.338 -6.999 -1.451 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.267 -7.941 -0.280 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.223 -5.418 2.188 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.767 -7.047 1.774 1.00 0.00 H new ATOM 46 N LEU A 3 12.375 -2.179 1.453 1.00 0.00 N ATOM 47 CA LEU A 3 11.936 -0.933 2.065 1.00 0.00 C ATOM 48 C LEU A 3 10.852 -0.263 1.236 1.00 0.00 C ATOM 49 O LEU A 3 9.696 -0.188 1.647 1.00 0.00 O ATOM 50 CB LEU A 3 13.111 0.028 2.255 1.00 0.00 C ATOM 51 CG LEU A 3 12.731 1.425 2.755 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.968 1.340 4.067 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.972 2.288 2.912 1.00 0.00 C ATOM 0 H LEU A 3 13.199 -2.097 0.857 1.00 0.00 H new ATOM 0 HA LEU A 3 11.522 -1.181 3.042 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.813 -0.416 2.961 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.636 0.129 1.305 1.00 0.00 H new ATOM 0 HG LEU A 3 12.079 1.888 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.709 2.344 4.403 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.057 0.760 3.921 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.590 0.855 4.819 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.685 3.277 3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.648 1.826 3.631 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.475 2.381 1.949 1.00 0.00 H new ATOM 65 N ILE A 4 11.231 0.204 0.062 1.00 0.00 N ATOM 66 CA ILE A 4 10.338 0.976 -0.793 1.00 0.00 C ATOM 67 C ILE A 4 9.106 0.169 -1.206 1.00 0.00 C ATOM 68 O ILE A 4 8.018 0.716 -1.372 1.00 0.00 O ATOM 69 CB ILE A 4 11.095 1.486 -2.032 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.148 2.514 -1.606 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.144 2.081 -3.060 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.569 3.753 -0.949 1.00 0.00 C ATOM 0 H ILE A 4 12.162 0.062 -0.329 1.00 0.00 H new ATOM 0 HA ILE A 4 9.985 1.832 -0.217 1.00 0.00 H new ATOM 0 HB ILE A 4 11.593 0.639 -2.504 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.845 2.040 -0.914 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.723 2.815 -2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.712 2.431 -3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.432 1.320 -3.380 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.606 2.918 -2.616 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.377 4.432 -0.676 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.895 4.252 -1.645 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.018 3.466 -0.053 1.00 0.00 H new ATOM 84 N HIS A 5 9.268 -1.141 -1.320 1.00 0.00 N ATOM 85 CA HIS A 5 8.168 -2.007 -1.741 1.00 0.00 C ATOM 86 C HIS A 5 7.223 -2.255 -0.575 1.00 0.00 C ATOM 87 O HIS A 5 6.067 -2.641 -0.759 1.00 0.00 O ATOM 88 CB HIS A 5 8.699 -3.326 -2.307 1.00 0.00 C ATOM 89 CG HIS A 5 9.637 -3.124 -3.454 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.335 -3.445 -4.758 1.00 0.00 N ATOM 91 CD2 HIS A 5 10.877 -2.590 -3.480 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.351 -3.113 -5.533 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.301 -2.592 -4.783 1.00 0.00 N ATOM 0 H HIS A 5 10.143 -1.629 -1.129 1.00 0.00 H new ATOM 0 HA HIS A 5 7.614 -1.506 -2.534 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.210 -3.876 -1.517 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.860 -3.941 -2.633 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.433 -2.227 -2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.396 -3.246 -6.604 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.201 -2.248 -5.117 1.00 0.00 H new ATOM 102 N ALA A 6 7.726 -2.004 0.623 1.00 0.00 N ATOM 103 CA ALA A 6 6.930 -2.088 1.825 1.00 0.00 C ATOM 104 C ALA A 6 6.211 -0.771 2.010 1.00 0.00 C ATOM 105 O ALA A 6 5.044 -0.721 2.386 1.00 0.00 O ATOM 106 CB ALA A 6 7.823 -2.378 3.018 1.00 0.00 C ATOM 0 H ALA A 6 8.697 -1.737 0.784 1.00 0.00 H new ATOM 0 HA ALA A 6 6.203 -2.896 1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.215 -2.440 3.921 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.341 -3.325 2.863 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.555 -1.578 3.128 1.00 0.00 H new ATOM 112 N VAL A 7 6.942 0.292 1.714 1.00 0.00 N ATOM 113 CA VAL A 7 6.414 1.639 1.732 1.00 0.00 C ATOM 114 C VAL A 7 5.256 1.784 0.760 1.00 0.00 C ATOM 115 O VAL A 7 4.151 2.150 1.144 1.00 0.00 O ATOM 116 CB VAL A 7 7.515 2.657 1.373 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.928 4.015 1.009 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.490 2.784 2.526 1.00 0.00 C ATOM 0 H VAL A 7 7.927 0.239 1.453 1.00 0.00 H new ATOM 0 HA VAL A 7 6.053 1.839 2.741 1.00 0.00 H new ATOM 0 HB VAL A 7 8.046 2.290 0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.734 4.706 0.762 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.267 3.907 0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.362 4.405 1.855 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.266 3.504 2.268 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.960 3.125 3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.946 1.814 2.725 1.00 0.00 H new ATOM 128 N ARG A 8 5.510 1.478 -0.497 1.00 0.00 N ATOM 129 CA ARG A 8 4.509 1.643 -1.534 1.00 0.00 C ATOM 130 C ARG A 8 3.377 0.641 -1.368 1.00 0.00 C ATOM 131 O ARG A 8 2.237 0.912 -1.735 1.00 0.00 O ATOM 132 CB ARG A 8 5.155 1.528 -2.906 1.00 0.00 C ATOM 133 CG ARG A 8 6.136 2.652 -3.186 1.00 0.00 C ATOM 134 CD ARG A 8 6.706 2.556 -4.590 1.00 0.00 C ATOM 135 NE ARG A 8 7.684 3.609 -4.850 1.00 0.00 N ATOM 136 CZ ARG A 8 8.379 3.722 -5.980 1.00 0.00 C ATOM 137 NH1 ARG A 8 8.168 2.878 -6.983 1.00 0.00 N ATOM 138 NH2 ARG A 8 9.280 4.687 -6.107 1.00 0.00 N ATOM 0 H ARG A 8 6.404 1.113 -0.826 1.00 0.00 H new ATOM 0 HA ARG A 8 4.074 2.638 -1.442 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.673 0.572 -2.980 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.378 1.530 -3.671 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.636 3.612 -3.060 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.948 2.617 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.176 1.582 -4.726 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.896 2.624 -5.317 1.00 0.00 H new ATOM 0 HE ARG A 8 7.845 4.302 -4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.471 2.139 -6.890 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.703 2.969 -7.847 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.439 5.340 -5.340 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.814 4.776 -6.972 1.00 0.00 H new ATOM 152 N GLY A 9 3.684 -0.509 -0.789 1.00 0.00 N ATOM 153 CA GLY A 9 2.644 -1.465 -0.471 1.00 0.00 C ATOM 154 C GLY A 9 1.890 -1.062 0.775 1.00 0.00 C ATOM 155 O GLY A 9 0.865 -1.650 1.117 1.00 0.00 O ATOM 0 H GLY A 9 4.629 -0.797 -0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.951 -1.544 -1.309 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.085 -2.452 -0.329 1.00 0.00 H new ATOM 159 N TYR A 10 2.411 -0.052 1.452 1.00 0.00 N ATOM 160 CA TYR A 10 1.745 0.538 2.593 1.00 0.00 C ATOM 161 C TYR A 10 0.741 1.591 2.127 1.00 0.00 C ATOM 162 O TYR A 10 -0.463 1.438 2.332 1.00 0.00 O ATOM 163 CB TYR A 10 2.787 1.141 3.555 1.00 0.00 C ATOM 164 CG TYR A 10 2.326 2.379 4.296 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.350 2.320 5.283 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.875 3.613 3.988 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.934 3.463 5.940 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.469 4.755 4.638 1.00 0.00 C ATOM 169 CZ TYR A 10 1.498 4.679 5.612 1.00 0.00 C ATOM 170 OH TYR A 10 1.091 5.826 6.257 1.00 0.00 O ATOM 0 H TYR A 10 3.307 0.379 1.223 1.00 0.00 H new ATOM 0 HA TYR A 10 1.195 -0.234 3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.069 0.382 4.285 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.685 1.387 2.988 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.910 1.368 5.541 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.635 3.679 3.224 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.173 3.405 6.704 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.910 5.708 4.386 1.00 0.00 H new ATOM 0 HH TYR A 10 1.590 6.593 5.906 1.00 0.00 H new ATOM 180 N TRP A 11 1.219 2.642 1.463 1.00 0.00 N ATOM 181 CA TRP A 11 0.350 3.765 1.149 1.00 0.00 C ATOM 182 C TRP A 11 -0.525 3.509 -0.075 1.00 0.00 C ATOM 183 O TRP A 11 -1.701 3.842 -0.047 1.00 0.00 O ATOM 184 CB TRP A 11 1.125 5.091 1.027 1.00 0.00 C ATOM 185 CG TRP A 11 2.169 5.157 -0.052 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.429 4.645 -0.010 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.054 5.830 -1.311 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.098 4.936 -1.174 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.276 5.664 -1.987 1.00 0.00 C ATOM 190 CE3 TRP A 11 1.033 6.548 -1.934 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.503 6.193 -3.256 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.259 7.075 -3.191 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.486 6.894 -3.841 1.00 0.00 C ATOM 0 H TRP A 11 2.182 2.736 1.140 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.324 3.866 2.000 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.406 5.893 0.857 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.608 5.294 1.983 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.843 4.090 0.819 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.053 4.654 -1.395 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.082 6.690 -1.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.448 6.054 -3.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.476 7.636 -3.680 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.632 7.317 -4.824 1.00 0.00 H new ATOM 204 N LEU A 12 0.002 2.866 -1.117 1.00 0.00 N ATOM 205 CA LEU A 12 -0.775 2.666 -2.347 1.00 0.00 C ATOM 206 C LEU A 12 -1.949 1.747 -2.086 1.00 0.00 C ATOM 207 O LEU A 12 -2.999 1.845 -2.721 1.00 0.00 O ATOM 208 CB LEU A 12 0.098 2.078 -3.457 1.00 0.00 C ATOM 209 CG LEU A 12 1.140 3.031 -4.024 1.00 0.00 C ATOM 210 CD1 LEU A 12 2.036 2.317 -5.021 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.455 4.213 -4.680 1.00 0.00 C ATOM 0 H LEU A 12 0.946 2.480 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.144 3.639 -2.671 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.607 1.195 -3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.548 1.744 -4.269 1.00 0.00 H new ATOM 0 HG LEU A 12 1.764 3.392 -3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.773 3.017 -5.414 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.547 1.492 -4.525 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.431 1.929 -5.841 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.207 4.891 -5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.186 3.860 -5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.149 4.739 -3.941 1.00 0.00 H new ATOM 223 N THR A 13 -1.755 0.871 -1.126 1.00 0.00 N ATOM 224 CA THR A 13 -2.749 -0.104 -0.752 1.00 0.00 C ATOM 225 C THR A 13 -3.762 0.480 0.247 1.00 0.00 C ATOM 226 O THR A 13 -4.853 -0.066 0.439 1.00 0.00 O ATOM 227 CB THR A 13 -2.032 -1.358 -0.195 1.00 0.00 C ATOM 228 OG1 THR A 13 -2.043 -2.403 -1.175 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.633 -1.853 1.109 1.00 0.00 C ATOM 0 H THR A 13 -0.895 0.817 -0.580 1.00 0.00 H new ATOM 0 HA THR A 13 -3.327 -0.392 -1.630 1.00 0.00 H new ATOM 0 HB THR A 13 -1.005 -1.067 0.025 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.586 -3.192 -0.817 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.088 -2.734 1.450 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.563 -1.069 1.863 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.680 -2.112 0.952 1.00 0.00 H new ATOM 237 N ASN A 14 -3.407 1.598 0.874 1.00 0.00 N ATOM 238 CA ASN A 14 -4.302 2.245 1.831 1.00 0.00 C ATOM 239 C ASN A 14 -4.994 3.488 1.262 1.00 0.00 C ATOM 240 O ASN A 14 -6.171 3.720 1.538 1.00 0.00 O ATOM 241 CB ASN A 14 -3.563 2.605 3.110 1.00 0.00 C ATOM 242 CG ASN A 14 -3.494 1.449 4.094 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.403 1.256 4.903 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.415 0.683 4.052 1.00 0.00 N ATOM 0 H ASN A 14 -2.514 2.072 0.739 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.081 1.516 2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.551 2.926 2.862 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.059 3.452 3.585 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.317 -0.096 4.703 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.682 0.872 3.369 1.00 0.00 H new ATOM 251 N LYS A 15 -4.261 4.302 0.498 1.00 0.00 N ATOM 252 CA LYS A 15 -4.808 5.555 -0.041 1.00 0.00 C ATOM 253 C LYS A 15 -5.921 5.278 -1.033 1.00 0.00 C ATOM 254 O LYS A 15 -6.784 6.120 -1.270 1.00 0.00 O ATOM 255 CB LYS A 15 -3.698 6.414 -0.677 1.00 0.00 C ATOM 256 CG LYS A 15 -2.947 5.758 -1.831 1.00 0.00 C ATOM 257 CD LYS A 15 -3.696 5.868 -3.146 1.00 0.00 C ATOM 258 CE LYS A 15 -3.633 7.276 -3.712 1.00 0.00 C ATOM 259 NZ LYS A 15 -4.271 7.363 -5.051 1.00 0.00 N ATOM 0 H LYS A 15 -3.292 4.119 0.238 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.233 6.121 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.141 7.343 -1.035 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.979 6.681 0.098 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.967 6.224 -1.934 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.778 4.706 -1.599 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.273 5.167 -3.866 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.737 5.582 -2.997 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.129 7.965 -3.028 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.592 7.592 -3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.207 8.340 -5.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.782 6.725 -5.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.271 7.086 -4.978 1.00 0.00 H new ATOM 273 N VAL A 16 -5.877 4.093 -1.607 1.00 0.00 N ATOM 274 CA VAL A 16 -6.912 3.621 -2.500 1.00 0.00 C ATOM 275 C VAL A 16 -8.268 3.596 -1.792 1.00 0.00 C ATOM 276 O VAL A 16 -8.457 2.887 -0.800 1.00 0.00 O ATOM 277 CB VAL A 16 -6.571 2.213 -3.034 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.233 1.269 -1.890 1.00 0.00 C ATOM 279 CG2 VAL A 16 -7.717 1.659 -3.868 1.00 0.00 C ATOM 0 H VAL A 16 -5.117 3.427 -1.465 1.00 0.00 H new ATOM 0 HA VAL A 16 -6.970 4.311 -3.342 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.694 2.298 -3.676 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.996 0.283 -2.290 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.373 1.655 -1.342 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.087 1.192 -1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.454 0.666 -4.234 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.615 1.594 -3.254 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.903 2.320 -4.715 1.00 0.00 H new ATOM 289 N PRO A 17 -9.212 4.414 -2.258 1.00 0.00 N ATOM 290 CA PRO A 17 -10.569 4.403 -1.733 1.00 0.00 C ATOM 291 C PRO A 17 -11.295 3.118 -2.111 1.00 0.00 C ATOM 292 O PRO A 17 -11.518 2.833 -3.290 1.00 0.00 O ATOM 293 CB PRO A 17 -11.224 5.621 -2.391 1.00 0.00 C ATOM 294 CG PRO A 17 -10.414 5.881 -3.613 1.00 0.00 C ATOM 295 CD PRO A 17 -9.017 5.427 -3.299 1.00 0.00 C ATOM 0 HA PRO A 17 -10.599 4.446 -0.644 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.265 5.421 -2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.217 6.482 -1.723 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.816 5.338 -4.468 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.430 6.940 -3.872 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.524 5.010 -4.177 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.397 6.251 -2.946 1.00 0.00 H new ATOM 303 N ILE A 18 -11.654 2.350 -1.098 1.00 0.00 N ATOM 304 CA ILE A 18 -12.316 1.066 -1.288 1.00 0.00 C ATOM 305 C ILE A 18 -13.357 0.838 -0.209 1.00 0.00 C ATOM 306 O ILE A 18 -13.496 -0.264 0.330 1.00 0.00 O ATOM 307 CB ILE A 18 -11.303 -0.099 -1.274 1.00 0.00 C ATOM 308 CG1 ILE A 18 -10.233 0.142 -0.204 1.00 0.00 C ATOM 309 CG2 ILE A 18 -10.675 -0.282 -2.647 1.00 0.00 C ATOM 310 CD1 ILE A 18 -9.198 -0.954 -0.112 1.00 0.00 C ATOM 0 H ILE A 18 -11.496 2.596 -0.121 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.802 1.093 -2.263 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.832 -1.019 -1.026 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -9.730 1.086 -0.414 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.721 0.249 0.765 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.964 -1.108 -2.615 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -11.454 -0.502 -3.377 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -10.156 0.632 -2.934 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.477 -0.709 0.668 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.688 -1.897 0.130 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.682 -1.048 -1.067 1.00 0.00 H new ATOM 322 N LYS A 19 -14.087 1.892 0.102 1.00 0.00 N ATOM 323 CA LYS A 19 -15.114 1.837 1.129 1.00 0.00 C ATOM 324 C LYS A 19 -16.479 1.634 0.491 1.00 0.00 C ATOM 325 O LYS A 19 -17.450 1.284 1.163 1.00 0.00 O ATOM 326 CB LYS A 19 -15.098 3.119 1.960 1.00 0.00 C ATOM 327 CG LYS A 19 -13.741 3.411 2.584 1.00 0.00 C ATOM 328 CD LYS A 19 -13.784 4.624 3.500 1.00 0.00 C ATOM 329 CE LYS A 19 -14.645 4.373 4.730 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.137 3.238 5.549 1.00 0.00 N ATOM 0 H LYS A 19 -13.988 2.804 -0.345 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.909 0.994 1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.388 3.958 1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.845 3.042 2.750 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.408 2.541 3.150 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.008 3.578 1.795 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.771 4.881 3.811 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.175 5.480 2.951 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.675 5.275 5.341 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.669 4.165 4.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.572 3.269 6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.380 2.339 5.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.104 3.312 5.641 1.00 0.00 H new ATOM 344 N ARG A 20 -16.536 1.864 -0.816 1.00 0.00 N ATOM 345 CA ARG A 20 -17.752 1.664 -1.593 1.00 0.00 C ATOM 346 C ARG A 20 -18.268 0.227 -1.456 1.00 0.00 C ATOM 347 O ARG A 20 -17.483 -0.721 -1.373 1.00 0.00 O ATOM 348 CB ARG A 20 -17.512 2.039 -3.070 1.00 0.00 C ATOM 349 CG ARG A 20 -16.213 1.509 -3.680 1.00 0.00 C ATOM 350 CD ARG A 20 -16.256 0.007 -3.896 1.00 0.00 C ATOM 351 NE ARG A 20 -14.968 -0.540 -4.305 1.00 0.00 N ATOM 352 CZ ARG A 20 -14.370 -1.569 -3.701 1.00 0.00 C ATOM 353 NH1 ARG A 20 -14.906 -2.114 -2.609 1.00 0.00 N ATOM 354 NH2 ARG A 20 -13.226 -2.044 -4.181 1.00 0.00 N ATOM 0 H ARG A 20 -15.742 2.194 -1.365 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.525 2.323 -1.197 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -18.349 1.668 -3.662 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -17.517 3.126 -3.157 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -16.030 2.007 -4.632 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.378 1.757 -3.025 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -16.577 -0.479 -2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -17.002 -0.225 -4.656 1.00 0.00 H new ATOM 0 HE ARG A 20 -14.496 -0.111 -5.100 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.778 -1.745 -2.230 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.444 -2.900 -2.152 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.806 -1.622 -5.010 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.767 -2.830 -3.721 1.00 0.00 H new ATOM 368 N PRO A 21 -19.596 0.049 -1.423 1.00 0.00 N ATOM 369 CA PRO A 21 -20.218 -1.261 -1.246 1.00 0.00 C ATOM 370 C PRO A 21 -20.449 -1.990 -2.568 1.00 0.00 C ATOM 371 O PRO A 21 -21.458 -2.674 -2.744 1.00 0.00 O ATOM 372 CB PRO A 21 -21.546 -0.898 -0.594 1.00 0.00 C ATOM 373 CG PRO A 21 -21.908 0.426 -1.187 1.00 0.00 C ATOM 374 CD PRO A 21 -20.610 1.116 -1.537 1.00 0.00 C ATOM 0 HA PRO A 21 -19.598 -1.944 -0.666 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -22.309 -1.648 -0.804 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -21.451 -0.834 0.490 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -22.528 0.296 -2.074 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -22.484 1.022 -0.479 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -20.639 1.533 -2.543 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -20.400 1.941 -0.856 1.00 0.00 H new ATOM 382 N SER A 22 -19.512 -1.844 -3.489 1.00 0.00 N ATOM 383 CA SER A 22 -19.619 -2.467 -4.797 1.00 0.00 C ATOM 384 C SER A 22 -19.362 -3.966 -4.697 1.00 0.00 C ATOM 385 O SER A 22 -20.335 -4.745 -4.774 1.00 0.00 O ATOM 386 CB SER A 22 -18.633 -1.818 -5.765 1.00 0.00 C ATOM 387 OG SER A 22 -18.779 -0.406 -5.757 1.00 0.00 O ATOM 388 OXT SER A 22 -18.195 -4.360 -4.512 1.00 0.00 O ATOM 0 H SER A 22 -18.663 -1.295 -3.353 1.00 0.00 H new ATOM 0 HA SER A 22 -20.631 -2.319 -5.175 1.00 0.00 H new ATOM 0 HB2 SER A 22 -17.613 -2.085 -5.487 1.00 0.00 H new ATOM 0 HB3 SER A 22 -18.799 -2.200 -6.772 1.00 0.00 H new ATOM 0 HG SER A 22 -18.086 -0.002 -6.320 1.00 0.00 H new TER 394 SER A 22