USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 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 1 VAL N :NH3+ -173:sc= -0.652 (180deg=-0.928) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.0524 (180deg=-0.38) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.402 K(o=-0.4,f=-4!) USER MOD Single : A 25 GLN : amide:sc= -1.62 K(o=-1.6,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.098 -0.771 -0.702 1.00 0.00 N ATOM 2 CA VAL A 1 2.532 -0.434 -2.053 1.00 0.00 C ATOM 3 C VAL A 1 2.302 -1.597 -3.011 1.00 0.00 C ATOM 4 O VAL A 1 2.109 -1.398 -4.210 1.00 0.00 O ATOM 5 CB VAL A 1 4.023 -0.046 -2.082 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.276 1.168 -1.202 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.887 -1.220 -1.647 1.00 0.00 C ATOM 0 H1 VAL A 1 2.155 0.074 -0.098 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.116 -1.112 -0.728 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.713 -1.515 -0.315 1.00 0.00 H new ATOM 0 HA VAL A 1 1.935 0.420 -2.374 1.00 0.00 H new ATOM 0 HB VAL A 1 4.293 0.215 -3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.334 1.427 -1.235 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.685 2.009 -1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.990 0.939 -0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.937 -0.928 -1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.617 -1.514 -0.633 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.727 -2.060 -2.323 1.00 0.00 H new ATOM 17 N SER A 2 2.324 -2.813 -2.473 1.00 0.00 N ATOM 18 CA SER A 2 2.121 -4.009 -3.281 1.00 0.00 C ATOM 19 C SER A 2 0.636 -4.240 -3.547 1.00 0.00 C ATOM 20 O SER A 2 0.264 -4.955 -4.477 1.00 0.00 O ATOM 21 CB SER A 2 2.721 -5.230 -2.582 1.00 0.00 C ATOM 22 OG SER A 2 3.087 -6.227 -3.521 1.00 0.00 O ATOM 0 H SER A 2 2.480 -2.995 -1.482 1.00 0.00 H new ATOM 0 HA SER A 2 2.625 -3.862 -4.236 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.596 -4.930 -2.006 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.999 -5.639 -1.875 1.00 0.00 H new ATOM 0 HG SER A 2 3.469 -6.996 -3.049 1.00 0.00 H new ATOM 28 N VAL A 3 -0.208 -3.628 -2.722 1.00 0.00 N ATOM 29 CA VAL A 3 -1.652 -3.765 -2.867 1.00 0.00 C ATOM 30 C VAL A 3 -2.191 -2.811 -3.927 1.00 0.00 C ATOM 31 O VAL A 3 -3.288 -3.003 -4.451 1.00 0.00 O ATOM 32 CB VAL A 3 -2.378 -3.497 -1.535 1.00 0.00 C ATOM 33 CG1 VAL A 3 -3.866 -3.784 -1.671 1.00 0.00 C ATOM 34 CG2 VAL A 3 -1.766 -4.330 -0.419 1.00 0.00 C ATOM 0 H VAL A 3 0.084 -3.033 -1.947 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.843 -4.793 -3.176 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.257 -2.444 -1.280 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.362 -3.589 -0.720 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.292 -3.141 -2.441 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.011 -4.828 -1.949 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.291 -4.129 0.515 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.855 -5.388 -0.664 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.713 -4.071 -0.307 1.00 0.00 H new ATOM 44 N ASP A 4 -1.411 -1.782 -4.240 1.00 0.00 N ATOM 45 CA ASP A 4 -1.808 -0.797 -5.240 1.00 0.00 C ATOM 46 C ASP A 4 -1.954 -1.445 -6.613 1.00 0.00 C ATOM 47 O ASP A 4 -2.984 -1.324 -7.278 1.00 0.00 O ATOM 48 CB ASP A 4 -0.785 0.338 -5.304 1.00 0.00 C ATOM 49 CG ASP A 4 -1.413 1.698 -5.070 1.00 0.00 C ATOM 50 OD1 ASP A 4 -2.371 2.041 -5.794 1.00 0.00 O ATOM 51 OD2 ASP A 4 -0.947 2.419 -4.164 1.00 0.00 O ATOM 0 H ASP A 4 -0.500 -1.608 -3.816 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.775 -0.388 -4.947 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.009 0.166 -4.558 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.297 0.329 -6.279 1.00 0.00 H new ATOM 56 N PRO A 5 -0.900 -2.150 -7.050 1.00 0.00 N ATOM 57 CA PRO A 5 -0.887 -2.831 -8.348 1.00 0.00 C ATOM 58 C PRO A 5 -1.828 -4.031 -8.384 1.00 0.00 C ATOM 59 O PRO A 5 -2.030 -4.643 -9.432 1.00 0.00 O ATOM 60 CB PRO A 5 0.567 -3.288 -8.494 1.00 0.00 C ATOM 61 CG PRO A 5 1.069 -3.405 -7.096 1.00 0.00 C ATOM 62 CD PRO A 5 0.359 -2.338 -6.310 1.00 0.00 C ATOM 0 HA PRO A 5 -1.227 -2.179 -9.153 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.632 -4.241 -9.019 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.153 -2.568 -9.066 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.860 -4.394 -6.688 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.149 -3.265 -7.056 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.178 -2.650 -5.281 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.941 -1.417 -6.266 1.00 0.00 H new ATOM 70 N PHE A 6 -2.401 -4.361 -7.231 1.00 0.00 N ATOM 71 CA PHE A 6 -3.321 -5.488 -7.131 1.00 0.00 C ATOM 72 C PHE A 6 -4.765 -5.005 -7.029 1.00 0.00 C ATOM 73 O PHE A 6 -5.703 -5.798 -7.103 1.00 0.00 O ATOM 74 CB PHE A 6 -2.973 -6.351 -5.916 1.00 0.00 C ATOM 75 CG PHE A 6 -2.180 -7.579 -6.260 1.00 0.00 C ATOM 76 CD1 PHE A 6 -2.819 -8.749 -6.638 1.00 0.00 C ATOM 77 CD2 PHE A 6 -0.796 -7.563 -6.207 1.00 0.00 C ATOM 78 CE1 PHE A 6 -2.091 -9.881 -6.955 1.00 0.00 C ATOM 79 CE2 PHE A 6 -0.062 -8.692 -6.522 1.00 0.00 C ATOM 80 CZ PHE A 6 -0.711 -9.851 -6.898 1.00 0.00 C ATOM 0 H PHE A 6 -2.245 -3.865 -6.354 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.221 -6.088 -8.035 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.407 -5.750 -5.204 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.895 -6.651 -5.418 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.898 -8.777 -6.686 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.284 -6.658 -5.916 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.601 -10.787 -7.247 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.017 -8.667 -6.474 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.140 -10.733 -7.147 1.00 0.00 H new ATOM 90 N TYR A 7 -4.934 -3.698 -6.857 1.00 0.00 N ATOM 91 CA TYR A 7 -6.262 -3.108 -6.741 1.00 0.00 C ATOM 92 C TYR A 7 -7.094 -3.391 -7.988 1.00 0.00 C ATOM 93 O TYR A 7 -8.196 -3.932 -7.902 1.00 0.00 O ATOM 94 CB TYR A 7 -6.155 -1.599 -6.518 1.00 0.00 C ATOM 95 CG TYR A 7 -6.206 -1.197 -5.061 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.128 -1.769 -4.194 1.00 0.00 C ATOM 97 CD2 TYR A 7 -5.331 -0.245 -4.552 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.178 -1.404 -2.863 1.00 0.00 C ATOM 99 CE2 TYR A 7 -5.373 0.125 -3.222 1.00 0.00 C ATOM 100 CZ TYR A 7 -6.299 -0.457 -2.381 1.00 0.00 C ATOM 101 OH TYR A 7 -6.345 -0.092 -1.055 1.00 0.00 O ATOM 0 H TYR A 7 -4.168 -3.028 -6.795 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.759 -3.561 -5.883 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.222 -1.241 -6.952 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.966 -1.103 -7.052 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.818 -2.512 -4.567 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.606 0.213 -5.208 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.902 -1.858 -2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.685 0.866 -2.842 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.659 0.585 -0.878 1.00 0.00 H new ATOM 111 N GLU A 8 -6.558 -3.021 -9.147 1.00 0.00 N ATOM 112 CA GLU A 8 -7.251 -3.235 -10.412 1.00 0.00 C ATOM 113 C GLU A 8 -7.524 -4.720 -10.638 1.00 0.00 C ATOM 114 O GLU A 8 -8.404 -5.088 -11.416 1.00 0.00 O ATOM 115 CB GLU A 8 -6.426 -2.674 -11.572 1.00 0.00 C ATOM 116 CG GLU A 8 -5.121 -3.417 -11.806 1.00 0.00 C ATOM 117 CD GLU A 8 -4.023 -2.515 -12.334 1.00 0.00 C ATOM 118 OE1 GLU A 8 -4.015 -2.240 -13.552 1.00 0.00 O ATOM 119 OE2 GLU A 8 -3.171 -2.084 -11.529 1.00 0.00 O ATOM 0 H GLU A 8 -5.647 -2.572 -9.236 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.205 -2.710 -10.368 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.024 -2.711 -12.483 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.207 -1.624 -11.377 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.794 -3.872 -10.871 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.291 -4.229 -12.514 1.00 0.00 H new ATOM 126 N MET A 9 -6.762 -5.567 -9.954 1.00 0.00 N ATOM 127 CA MET A 9 -6.922 -7.011 -10.080 1.00 0.00 C ATOM 128 C MET A 9 -8.075 -7.507 -9.213 1.00 0.00 C ATOM 129 O MET A 9 -9.072 -8.020 -9.724 1.00 0.00 O ATOM 130 CB MET A 9 -5.628 -7.725 -9.685 1.00 0.00 C ATOM 131 CG MET A 9 -4.372 -7.022 -10.174 1.00 0.00 C ATOM 132 SD MET A 9 -4.333 -6.836 -11.967 1.00 0.00 S ATOM 133 CE MET A 9 -2.695 -7.458 -12.336 1.00 0.00 C ATOM 0 H MET A 9 -6.028 -5.279 -9.307 1.00 0.00 H new ATOM 0 HA MET A 9 -7.150 -7.237 -11.122 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.587 -7.811 -8.599 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.646 -8.739 -10.084 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.307 -6.038 -9.709 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.496 -7.585 -9.852 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.520 -7.408 -13.411 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.951 -6.852 -11.819 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.615 -8.493 -12.003 1.00 0.00 H new ATOM 143 N LEU A 10 -7.933 -7.352 -7.902 1.00 0.00 N ATOM 144 CA LEU A 10 -8.964 -7.786 -6.964 1.00 0.00 C ATOM 145 C LEU A 10 -10.272 -7.040 -7.210 1.00 0.00 C ATOM 146 O LEU A 10 -11.347 -7.639 -7.218 1.00 0.00 O ATOM 147 CB LEU A 10 -8.498 -7.561 -5.525 1.00 0.00 C ATOM 148 CG LEU A 10 -7.097 -8.071 -5.185 1.00 0.00 C ATOM 149 CD1 LEU A 10 -6.449 -7.189 -4.129 1.00 0.00 C ATOM 150 CD2 LEU A 10 -7.156 -9.516 -4.712 1.00 0.00 C ATOM 0 H LEU A 10 -7.115 -6.929 -7.463 1.00 0.00 H new ATOM 0 HA LEU A 10 -9.139 -8.850 -7.121 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.534 -6.492 -5.316 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -9.210 -8.042 -4.854 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.487 -8.029 -6.088 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.453 -7.568 -3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.372 -6.169 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.057 -7.198 -3.224 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.150 -9.862 -4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.782 -9.582 -3.822 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.578 -10.140 -5.500 1.00 0.00 H new ATOM 162 N ALA A 11 -10.171 -5.731 -7.412 1.00 0.00 N ATOM 163 CA ALA A 11 -11.346 -4.904 -7.662 1.00 0.00 C ATOM 164 C ALA A 11 -11.899 -5.147 -9.063 1.00 0.00 C ATOM 165 O ALA A 11 -12.955 -5.757 -9.226 1.00 0.00 O ATOM 166 CB ALA A 11 -11.006 -3.433 -7.474 1.00 0.00 C ATOM 0 H ALA A 11 -9.288 -5.220 -7.408 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.116 -5.182 -6.942 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.892 -2.828 -7.664 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.665 -3.266 -6.452 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.217 -3.150 -8.171 1.00 0.00 H new ATOM 172 N ALA A 12 -11.179 -4.664 -10.070 1.00 0.00 N ATOM 173 CA ALA A 12 -11.598 -4.829 -11.456 1.00 0.00 C ATOM 174 C ALA A 12 -11.378 -6.262 -11.929 1.00 0.00 C ATOM 175 O ALA A 12 -10.305 -6.832 -11.733 1.00 0.00 O ATOM 176 CB ALA A 12 -10.850 -3.855 -12.354 1.00 0.00 C ATOM 0 H ALA A 12 -10.303 -4.155 -9.952 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.665 -4.614 -11.515 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.173 -3.990 -13.386 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.061 -2.833 -12.038 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.779 -4.043 -12.282 1.00 0.00 H new ATOM 182 N ARG A 13 -12.401 -6.839 -12.550 1.00 0.00 N ATOM 183 CA ARG A 13 -12.320 -8.207 -13.049 1.00 0.00 C ATOM 184 C ARG A 13 -11.606 -8.252 -14.397 1.00 0.00 C ATOM 185 O ARG A 13 -11.468 -9.315 -15.003 1.00 0.00 O ATOM 186 CB ARG A 13 -13.720 -8.808 -13.181 1.00 0.00 C ATOM 187 CG ARG A 13 -14.651 -8.443 -12.036 1.00 0.00 C ATOM 188 CD ARG A 13 -14.066 -8.850 -10.692 1.00 0.00 C ATOM 189 NE ARG A 13 -14.965 -9.728 -9.948 1.00 0.00 N ATOM 190 CZ ARG A 13 -15.068 -11.034 -10.169 1.00 0.00 C ATOM 191 NH1 ARG A 13 -14.331 -11.610 -11.109 1.00 0.00 N ATOM 192 NH2 ARG A 13 -15.909 -11.766 -9.450 1.00 0.00 N ATOM 0 H ARG A 13 -13.296 -6.381 -12.720 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.746 -8.795 -12.333 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.163 -8.473 -14.119 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.636 -9.893 -13.238 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.835 -7.369 -12.044 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -15.614 -8.933 -12.178 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.113 -9.356 -10.849 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -13.859 -7.958 -10.101 1.00 0.00 H new ATOM 0 HE ARG A 13 -15.546 -9.316 -9.218 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.684 -11.050 -11.664 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.412 -12.613 -11.277 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -16.478 -11.326 -8.726 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.987 -12.769 -9.621 1.00 0.00 H new ATOM 206 N LYS A 14 -11.153 -7.092 -14.860 1.00 0.00 N ATOM 207 CA LYS A 14 -10.453 -6.999 -16.135 1.00 0.00 C ATOM 208 C LYS A 14 -9.190 -7.854 -16.127 1.00 0.00 C ATOM 209 O LYS A 14 -8.662 -8.211 -17.180 1.00 0.00 O ATOM 210 CB LYS A 14 -10.092 -5.542 -16.437 1.00 0.00 C ATOM 211 CG LYS A 14 -11.180 -4.788 -17.182 1.00 0.00 C ATOM 212 CD LYS A 14 -12.146 -4.112 -16.223 1.00 0.00 C ATOM 213 CE LYS A 14 -11.668 -2.721 -15.838 1.00 0.00 C ATOM 214 NZ LYS A 14 -12.775 -1.885 -15.296 1.00 0.00 N ATOM 0 H LYS A 14 -11.258 -6.203 -14.371 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.118 -7.372 -16.914 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.881 -5.027 -15.500 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.176 -5.518 -17.027 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.726 -4.039 -17.831 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.727 -5.478 -17.825 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.131 -4.044 -16.685 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.256 -4.721 -15.326 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.876 -2.802 -15.093 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.236 -2.231 -16.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.409 -0.944 -15.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.520 -1.786 -16.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.171 -2.340 -14.448 1.00 0.00 H new ATOM 228 N LYS A 15 -8.711 -8.182 -14.931 1.00 0.00 N ATOM 229 CA LYS A 15 -7.512 -8.998 -14.785 1.00 0.00 C ATOM 230 C LYS A 15 -7.700 -10.363 -15.440 1.00 0.00 C ATOM 231 O LYS A 15 -6.973 -10.722 -16.366 1.00 0.00 O ATOM 232 CB LYS A 15 -7.168 -9.175 -13.304 1.00 0.00 C ATOM 233 CG LYS A 15 -5.906 -9.984 -13.065 1.00 0.00 C ATOM 234 CD LYS A 15 -5.960 -10.724 -11.738 1.00 0.00 C ATOM 235 CE LYS A 15 -6.492 -12.138 -11.911 1.00 0.00 C ATOM 236 NZ LYS A 15 -5.454 -13.060 -12.451 1.00 0.00 N ATOM 0 H LYS A 15 -9.135 -7.895 -14.049 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.690 -8.485 -15.284 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.051 -8.192 -12.847 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.003 -9.663 -12.802 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.772 -10.700 -13.876 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.040 -9.322 -13.078 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.963 -10.760 -11.299 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.595 -10.178 -11.041 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.846 -12.513 -10.951 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.350 -12.123 -12.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.856 -14.013 -12.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.134 -12.717 -13.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.646 -13.094 -11.797 1.00 0.00 H new ATOM 250 N ARG A 16 -8.679 -11.118 -14.954 1.00 0.00 N ATOM 251 CA ARG A 16 -8.962 -12.443 -15.493 1.00 0.00 C ATOM 252 C ARG A 16 -9.340 -12.360 -16.969 1.00 0.00 C ATOM 253 O ARG A 16 -9.267 -13.352 -17.695 1.00 0.00 O ATOM 254 CB ARG A 16 -10.091 -13.108 -14.703 1.00 0.00 C ATOM 255 CG ARG A 16 -11.466 -12.534 -15.004 1.00 0.00 C ATOM 256 CD ARG A 16 -12.293 -12.378 -13.739 1.00 0.00 C ATOM 257 NE ARG A 16 -13.677 -12.803 -13.933 1.00 0.00 N ATOM 258 CZ ARG A 16 -14.037 -14.065 -14.136 1.00 0.00 C ATOM 259 NH1 ARG A 16 -13.119 -15.022 -14.169 1.00 0.00 N ATOM 260 NH2 ARG A 16 -15.316 -14.373 -14.305 1.00 0.00 N ATOM 0 H ARG A 16 -9.290 -10.835 -14.188 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.059 -13.046 -15.400 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.096 -14.176 -14.922 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.888 -13.003 -13.637 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.358 -11.565 -15.491 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -11.989 -13.186 -15.704 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.843 -12.964 -12.937 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.275 -11.336 -13.421 1.00 0.00 H new ATOM 0 HE ARG A 16 -14.407 -12.091 -13.911 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -12.135 -14.789 -14.038 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -13.398 -15.991 -14.325 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -16.025 -13.640 -14.279 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -15.591 -15.343 -14.461 1.00 0.00 H new ATOM 274 N ILE A 17 -9.745 -11.172 -17.405 1.00 0.00 N ATOM 275 CA ILE A 17 -10.134 -10.960 -18.793 1.00 0.00 C ATOM 276 C ILE A 17 -8.912 -10.747 -19.680 1.00 0.00 C ATOM 277 O ILE A 17 -8.825 -11.298 -20.778 1.00 0.00 O ATOM 278 CB ILE A 17 -11.075 -9.749 -18.936 1.00 0.00 C ATOM 279 CG1 ILE A 17 -12.327 -9.945 -18.078 1.00 0.00 C ATOM 280 CG2 ILE A 17 -11.453 -9.541 -20.395 1.00 0.00 C ATOM 281 CD1 ILE A 17 -13.172 -8.697 -17.949 1.00 0.00 C ATOM 0 H ILE A 17 -9.812 -10.342 -16.817 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.661 -11.859 -19.113 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.553 -8.858 -18.586 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.933 -10.741 -18.510 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.028 -10.276 -17.083 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.118 -8.682 -20.480 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.552 -9.362 -20.982 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.960 -10.430 -20.770 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.042 -8.909 -17.328 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -12.582 -7.904 -17.489 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.501 -8.377 -18.937 1.00 0.00 H new ATOM 293 N SER A 18 -7.969 -9.945 -19.196 1.00 0.00 N ATOM 294 CA SER A 18 -6.752 -9.658 -19.946 1.00 0.00 C ATOM 295 C SER A 18 -5.743 -10.793 -19.800 1.00 0.00 C ATOM 296 O SER A 18 -4.831 -10.938 -20.614 1.00 0.00 O ATOM 297 CB SER A 18 -6.131 -8.344 -19.467 1.00 0.00 C ATOM 298 OG SER A 18 -6.955 -7.240 -19.799 1.00 0.00 O ATOM 0 H SER A 18 -8.024 -9.483 -18.288 1.00 0.00 H new ATOM 0 HA SER A 18 -7.017 -9.564 -20.999 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.983 -8.380 -18.388 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.147 -8.217 -19.919 1.00 0.00 H new ATOM 0 HG SER A 18 -6.537 -6.413 -19.481 1.00 0.00 H new ATOM 304 N VAL A 19 -5.914 -11.597 -18.755 1.00 0.00 N ATOM 305 CA VAL A 19 -5.020 -12.721 -18.501 1.00 0.00 C ATOM 306 C VAL A 19 -5.025 -13.702 -19.668 1.00 0.00 C ATOM 307 O VAL A 19 -6.049 -13.901 -20.323 1.00 0.00 O ATOM 308 CB VAL A 19 -5.412 -13.470 -17.214 1.00 0.00 C ATOM 309 CG1 VAL A 19 -6.601 -14.384 -17.468 1.00 0.00 C ATOM 310 CG2 VAL A 19 -4.228 -14.260 -16.676 1.00 0.00 C ATOM 0 H VAL A 19 -6.663 -11.491 -18.071 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.018 -12.308 -18.382 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.703 -12.736 -16.462 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -6.863 -14.905 -16.547 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.451 -13.790 -17.804 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.342 -15.113 -18.236 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.523 -14.783 -15.766 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.905 -14.985 -17.423 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.407 -13.579 -16.453 1.00 0.00 H new ATOM 320 N LYS A 20 -3.874 -14.314 -19.924 1.00 0.00 N ATOM 321 CA LYS A 20 -3.744 -15.277 -21.012 1.00 0.00 C ATOM 322 C LYS A 20 -4.502 -16.561 -20.695 1.00 0.00 C ATOM 323 O LYS A 20 -4.825 -17.342 -21.591 1.00 0.00 O ATOM 324 CB LYS A 20 -2.268 -15.593 -21.267 1.00 0.00 C ATOM 325 CG LYS A 20 -1.394 -14.357 -21.389 1.00 0.00 C ATOM 326 CD LYS A 20 -1.750 -13.541 -22.621 1.00 0.00 C ATOM 327 CE LYS A 20 -1.175 -14.161 -23.885 1.00 0.00 C ATOM 328 NZ LYS A 20 0.313 -14.108 -23.902 1.00 0.00 N ATOM 0 H LYS A 20 -3.017 -14.160 -19.393 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.175 -14.834 -21.910 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.892 -16.215 -20.454 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.183 -16.179 -22.182 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.508 -13.740 -20.498 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.347 -14.654 -21.439 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.834 -13.469 -22.710 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.371 -12.525 -22.508 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.502 -15.198 -23.962 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.567 -13.637 -24.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.653 -14.215 -24.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.632 -13.194 -23.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.695 -14.878 -23.316 1.00 0.00 H new ATOM 342 N LYS A 21 -4.786 -16.775 -19.414 1.00 0.00 N ATOM 343 CA LYS A 21 -5.510 -17.963 -18.978 1.00 0.00 C ATOM 344 C LYS A 21 -6.887 -18.031 -19.630 1.00 0.00 C ATOM 345 O LYS A 21 -7.344 -19.102 -20.029 1.00 0.00 O ATOM 346 CB LYS A 21 -5.654 -17.967 -17.454 1.00 0.00 C ATOM 347 CG LYS A 21 -5.764 -19.359 -16.857 1.00 0.00 C ATOM 348 CD LYS A 21 -6.162 -19.308 -15.392 1.00 0.00 C ATOM 349 CE LYS A 21 -5.045 -18.739 -14.531 1.00 0.00 C ATOM 350 NZ LYS A 21 -5.294 -18.964 -13.080 1.00 0.00 N ATOM 0 H LYS A 21 -4.525 -16.140 -18.659 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.939 -18.839 -19.285 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.795 -17.459 -17.015 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.539 -17.392 -17.180 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.500 -19.938 -17.415 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.809 -19.875 -16.958 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.058 -18.697 -15.278 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.414 -20.311 -15.047 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.098 -19.200 -14.813 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.948 -17.670 -14.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.510 -18.562 -12.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.185 -18.503 -12.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.361 -19.985 -12.894 1.00 0.00 H new ATOM 364 N LYS A 22 -7.544 -16.881 -19.735 1.00 0.00 N ATOM 365 CA LYS A 22 -8.869 -16.809 -20.341 1.00 0.00 C ATOM 366 C LYS A 22 -8.815 -17.199 -21.814 1.00 0.00 C ATOM 367 O LYS A 22 -9.831 -17.560 -22.407 1.00 0.00 O ATOM 368 CB LYS A 22 -9.442 -15.397 -20.197 1.00 0.00 C ATOM 369 CG LYS A 22 -10.866 -15.264 -20.707 1.00 0.00 C ATOM 370 CD LYS A 22 -11.846 -16.027 -19.832 1.00 0.00 C ATOM 371 CE LYS A 22 -12.956 -16.658 -20.657 1.00 0.00 C ATOM 372 NZ LYS A 22 -14.120 -15.742 -20.814 1.00 0.00 N ATOM 0 H LYS A 22 -7.181 -15.986 -19.408 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.518 -17.513 -19.820 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.413 -15.107 -19.147 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.804 -14.698 -20.738 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.146 -14.211 -20.736 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.923 -15.637 -21.730 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.315 -16.803 -19.281 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.279 -15.351 -19.094 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.570 -16.926 -21.640 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.283 -17.582 -20.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.855 -16.209 -21.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -14.505 -15.506 -19.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.814 -14.871 -21.292 1.00 0.00 H new ATOM 386 N GLN A 23 -7.623 -17.126 -22.398 1.00 0.00 N ATOM 387 CA GLN A 23 -7.438 -17.473 -23.802 1.00 0.00 C ATOM 388 C GLN A 23 -7.384 -18.986 -23.987 1.00 0.00 C ATOM 389 O GLN A 23 -7.600 -19.494 -25.086 1.00 0.00 O ATOM 390 CB GLN A 23 -6.158 -16.835 -24.343 1.00 0.00 C ATOM 391 CG GLN A 23 -6.073 -15.337 -24.096 1.00 0.00 C ATOM 392 CD GLN A 23 -6.973 -14.541 -25.020 1.00 0.00 C ATOM 393 OE1 GLN A 23 -8.133 -14.895 -25.231 1.00 0.00 O ATOM 394 NE2 GLN A 23 -6.442 -13.459 -25.577 1.00 0.00 N ATOM 0 H GLN A 23 -6.772 -16.830 -21.921 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.291 -17.088 -24.360 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.297 -17.320 -23.882 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.094 -17.022 -25.415 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.344 -15.127 -23.061 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.042 -15.009 -24.228 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.476 -13.203 -25.374 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.000 -12.884 -26.208 1.00 0.00 H new ATOM 403 N GLU A 24 -7.092 -19.699 -22.903 1.00 0.00 N ATOM 404 CA GLU A 24 -7.008 -21.154 -22.948 1.00 0.00 C ATOM 405 C GLU A 24 -8.398 -21.782 -22.887 1.00 0.00 C ATOM 406 O GLU A 24 -8.540 -23.003 -22.928 1.00 0.00 O ATOM 407 CB GLU A 24 -6.152 -21.673 -21.791 1.00 0.00 C ATOM 408 CG GLU A 24 -4.698 -21.238 -21.867 1.00 0.00 C ATOM 409 CD GLU A 24 -3.952 -21.894 -23.013 1.00 0.00 C ATOM 410 OE1 GLU A 24 -3.908 -23.142 -23.054 1.00 0.00 O ATOM 411 OE2 GLU A 24 -3.414 -21.161 -23.868 1.00 0.00 O ATOM 0 H GLU A 24 -6.910 -19.293 -21.985 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.542 -21.436 -23.892 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.578 -21.325 -20.850 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.196 -22.762 -21.777 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.652 -20.155 -21.981 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.200 -21.481 -20.928 1.00 0.00 H new ATOM 418 N GLN A 25 -9.419 -20.936 -22.789 1.00 0.00 N ATOM 419 CA GLN A 25 -10.797 -21.407 -22.722 1.00 0.00 C ATOM 420 C GLN A 25 -11.315 -21.775 -24.109 1.00 0.00 C ATOM 421 O GLN A 25 -10.775 -21.353 -25.132 1.00 0.00 O ATOM 422 CB GLN A 25 -11.694 -20.338 -22.096 1.00 0.00 C ATOM 423 CG GLN A 25 -11.889 -20.508 -20.598 1.00 0.00 C ATOM 424 CD GLN A 25 -10.589 -20.777 -19.867 1.00 0.00 C ATOM 425 OE1 GLN A 25 -10.023 -21.866 -19.965 1.00 0.00 O ATOM 426 NE2 GLN A 25 -10.108 -19.784 -19.129 1.00 0.00 N ATOM 0 H GLN A 25 -9.318 -19.922 -22.754 1.00 0.00 H new ATOM 0 HA GLN A 25 -10.819 -22.300 -22.098 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -11.263 -19.356 -22.289 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.668 -20.360 -22.586 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -12.351 -19.608 -20.191 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.580 -21.331 -20.417 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -10.610 -18.898 -19.077 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.236 -19.907 -18.614 1.00 0.00 H new ATOM 435 N PRO A 26 -12.387 -22.581 -24.146 1.00 0.00 N ATOM 436 CA PRO A 26 -13.001 -23.023 -25.401 1.00 0.00 C ATOM 437 C PRO A 26 -13.708 -21.886 -26.132 1.00 0.00 C ATOM 438 O PRO A 26 -14.751 -21.405 -25.690 1.00 0.00 O ATOM 439 CB PRO A 26 -14.013 -24.078 -24.949 1.00 0.00 C ATOM 440 CG PRO A 26 -14.338 -23.712 -23.542 1.00 0.00 C ATOM 441 CD PRO A 26 -13.081 -23.122 -22.966 1.00 0.00 C ATOM 0 HA PRO A 26 -12.260 -23.398 -26.107 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -14.904 -24.067 -25.577 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -13.593 -25.082 -25.010 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -15.158 -22.995 -23.505 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.654 -24.587 -22.974 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.301 -22.343 -22.236 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -12.480 -23.875 -22.457 1.00 0.00 H new TER 449 PRO A 26