USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 242 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 HIS : no HD1:sc= -0.0193 X(o=-0.019,f=0) USER MOD Single : A 1 HIS N :NH3+ 170:sc= 0 (180deg=-0.106) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0323 F(o=-0.64,f=-0.032) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.179) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= -1.73! F(o=-2.6,f=-1.7!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -1.72! C(o=-2.5!,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -0.981 19.338 -1.586 1.00 0.00 N ATOM 2 CA HIS A 1 -2.143 19.652 -2.410 1.00 0.00 C ATOM 3 C HIS A 1 -1.796 19.566 -3.893 1.00 0.00 C ATOM 4 O HIS A 1 -2.221 20.404 -4.689 1.00 0.00 O ATOM 5 CB HIS A 1 -2.668 21.049 -2.077 1.00 0.00 C ATOM 6 CG HIS A 1 -3.626 21.070 -0.925 1.00 0.00 C ATOM 7 ND1 HIS A 1 -4.560 22.067 -0.741 1.00 0.00 N ATOM 8 CD2 HIS A 1 -3.791 20.206 0.105 1.00 0.00 C ATOM 9 CE1 HIS A 1 -5.257 21.818 0.353 1.00 0.00 C ATOM 10 NE2 HIS A 1 -4.811 20.694 0.885 1.00 0.00 N ATOM 0 H1 HIS A 1 -1.188 19.565 -0.593 1.00 0.00 H new ATOM 0 H2 HIS A 1 -0.759 18.326 -1.671 1.00 0.00 H new ATOM 0 H3 HIS A 1 -0.166 19.899 -1.907 1.00 0.00 H new ATOM 0 HA HIS A 1 -2.920 18.919 -2.194 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -1.824 21.701 -1.849 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -3.161 21.462 -2.957 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -3.226 19.302 0.280 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -6.056 22.429 0.746 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -5.166 20.259 1.737 1.00 0.00 H new ATOM 19 N SER A 2 -1.022 18.549 -4.257 1.00 0.00 N ATOM 20 CA SER A 2 -0.615 18.356 -5.644 1.00 0.00 C ATOM 21 C SER A 2 -1.777 18.630 -6.594 1.00 0.00 C ATOM 22 O SER A 2 -1.701 19.515 -7.446 1.00 0.00 O ATOM 23 CB SER A 2 -0.095 16.933 -5.852 1.00 0.00 C ATOM 24 OG SER A 2 0.711 16.849 -7.014 1.00 0.00 O ATOM 0 H SER A 2 -0.664 17.846 -3.611 1.00 0.00 H new ATOM 0 HA SER A 2 0.185 19.063 -5.864 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.483 16.623 -4.982 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.936 16.244 -5.938 1.00 0.00 H new ATOM 0 HG SER A 2 1.032 15.930 -7.123 1.00 0.00 H new ATOM 30 N ASP A 3 -2.851 17.863 -6.441 1.00 0.00 N ATOM 31 CA ASP A 3 -4.030 18.022 -7.284 1.00 0.00 C ATOM 32 C ASP A 3 -5.205 17.221 -6.731 1.00 0.00 C ATOM 33 O ASP A 3 -5.089 16.565 -5.697 1.00 0.00 O ATOM 34 CB ASP A 3 -3.723 17.578 -8.716 1.00 0.00 C ATOM 35 CG ASP A 3 -4.585 18.289 -9.740 1.00 0.00 C ATOM 36 OD1 ASP A 3 -4.194 19.389 -10.184 1.00 0.00 O ATOM 37 OD2 ASP A 3 -5.651 17.746 -10.098 1.00 0.00 O ATOM 0 H ASP A 3 -2.929 17.125 -5.741 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.303 19.077 -7.290 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.672 17.768 -8.935 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.876 16.502 -8.800 1.00 0.00 H new ATOM 42 N ALA A 4 -6.336 17.283 -7.427 1.00 0.00 N ATOM 43 CA ALA A 4 -7.531 16.563 -7.006 1.00 0.00 C ATOM 44 C ALA A 4 -7.565 15.159 -7.600 1.00 0.00 C ATOM 45 O ALA A 4 -7.895 14.192 -6.914 1.00 0.00 O ATOM 46 CB ALA A 4 -8.780 17.337 -7.404 1.00 0.00 C ATOM 0 H ALA A 4 -6.449 17.824 -8.284 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.505 16.469 -5.920 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.666 16.788 -7.084 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.768 18.317 -6.927 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.802 17.461 -8.487 1.00 0.00 H new ATOM 52 N VAL A 5 -7.222 15.055 -8.880 1.00 0.00 N ATOM 53 CA VAL A 5 -7.212 13.768 -9.567 1.00 0.00 C ATOM 54 C VAL A 5 -6.239 12.799 -8.905 1.00 0.00 C ATOM 55 O VAL A 5 -6.489 11.595 -8.846 1.00 0.00 O ATOM 56 CB VAL A 5 -6.832 13.927 -11.051 1.00 0.00 C ATOM 57 CG1 VAL A 5 -5.506 14.661 -11.187 1.00 0.00 C ATOM 58 CG2 VAL A 5 -6.771 12.569 -11.733 1.00 0.00 C ATOM 0 H VAL A 5 -6.947 15.846 -9.462 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.223 13.365 -9.500 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.601 14.522 -11.544 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.254 14.764 -12.242 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.589 15.650 -10.736 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.724 14.096 -10.680 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.501 12.700 -12.781 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.023 11.948 -11.241 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.745 12.085 -11.667 1.00 0.00 H new ATOM 68 N PHE A 6 -5.129 13.333 -8.407 1.00 0.00 N ATOM 69 CA PHE A 6 -4.116 12.515 -7.749 1.00 0.00 C ATOM 70 C PHE A 6 -4.728 11.705 -6.609 1.00 0.00 C ATOM 71 O PHE A 6 -4.190 10.674 -6.205 1.00 0.00 O ATOM 72 CB PHE A 6 -2.986 13.397 -7.213 1.00 0.00 C ATOM 73 CG PHE A 6 -1.980 12.647 -6.388 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.766 11.294 -6.594 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.248 13.296 -5.406 1.00 0.00 C ATOM 76 CE1 PHE A 6 -0.840 10.601 -5.837 1.00 0.00 C ATOM 77 CE2 PHE A 6 -0.321 12.608 -4.646 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.118 11.259 -4.861 1.00 0.00 C ATOM 0 H PHE A 6 -4.908 14.328 -8.446 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.709 11.823 -8.486 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.476 13.870 -8.052 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.415 14.197 -6.609 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.329 10.774 -7.355 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.404 14.351 -5.233 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.681 9.547 -6.009 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.244 13.125 -3.885 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.604 10.719 -4.267 1.00 0.00 H new ATOM 88 N THR A 7 -5.857 12.181 -6.093 1.00 0.00 N ATOM 89 CA THR A 7 -6.542 11.504 -4.999 1.00 0.00 C ATOM 90 C THR A 7 -6.827 10.047 -5.346 1.00 0.00 C ATOM 91 O THR A 7 -6.702 9.161 -4.500 1.00 0.00 O ATOM 92 CB THR A 7 -7.868 12.204 -4.647 1.00 0.00 C ATOM 93 OG1 THR A 7 -7.610 13.382 -3.875 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.783 11.271 -3.868 1.00 0.00 C ATOM 0 H THR A 7 -6.316 13.033 -6.415 1.00 0.00 H new ATOM 0 HA THR A 7 -5.877 11.546 -4.136 1.00 0.00 H new ATOM 0 HB THR A 7 -8.365 12.481 -5.577 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.458 13.822 -3.657 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.713 11.788 -3.631 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.001 10.389 -4.470 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.291 10.967 -2.944 1.00 0.00 H new ATOM 102 N ASP A 8 -7.208 9.805 -6.595 1.00 0.00 N ATOM 103 CA ASP A 8 -7.508 8.454 -7.055 1.00 0.00 C ATOM 104 C ASP A 8 -6.246 7.598 -7.088 1.00 0.00 C ATOM 105 O ASP A 8 -6.251 6.451 -6.643 1.00 0.00 O ATOM 106 CB ASP A 8 -8.148 8.496 -8.444 1.00 0.00 C ATOM 107 CG ASP A 8 -8.948 9.762 -8.676 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.822 10.073 -7.840 1.00 0.00 O ATOM 109 OD2 ASP A 8 -8.699 10.443 -9.692 1.00 0.00 O ATOM 0 H ASP A 8 -7.317 10.527 -7.307 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.211 8.005 -6.353 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.369 8.418 -9.202 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.799 7.631 -8.567 1.00 0.00 H new ATOM 114 N ASN A 9 -5.167 8.163 -7.619 1.00 0.00 N ATOM 115 CA ASN A 9 -3.898 7.451 -7.711 1.00 0.00 C ATOM 116 C ASN A 9 -3.304 7.216 -6.326 1.00 0.00 C ATOM 117 O ASN A 9 -2.741 6.156 -6.052 1.00 0.00 O ATOM 118 CB ASN A 9 -2.910 8.236 -8.576 1.00 0.00 C ATOM 119 CG ASN A 9 -2.970 7.830 -10.036 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.948 7.521 -10.648 1.00 0.00 O ATOM 121 ND2 ASN A 9 -4.172 7.830 -10.601 1.00 0.00 N ATOM 0 H ASN A 9 -5.146 9.112 -7.992 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.086 6.483 -8.175 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.122 9.302 -8.489 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.899 8.081 -8.200 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.275 7.566 -11.581 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.992 8.094 -10.055 1.00 0.00 H new ATOM 128 N TYR A 10 -3.434 8.212 -5.456 1.00 0.00 N ATOM 129 CA TYR A 10 -2.908 8.116 -4.100 1.00 0.00 C ATOM 130 C TYR A 10 -3.688 7.088 -3.285 1.00 0.00 C ATOM 131 O TYR A 10 -3.104 6.244 -2.605 1.00 0.00 O ATOM 132 CB TYR A 10 -2.966 9.480 -3.410 1.00 0.00 C ATOM 133 CG TYR A 10 -3.253 9.397 -1.928 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.419 8.682 -1.078 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.359 10.033 -1.377 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.677 8.602 0.277 1.00 0.00 C ATOM 137 CE2 TYR A 10 -4.624 9.960 -0.024 1.00 0.00 C ATOM 138 CZ TYR A 10 -3.781 9.244 0.799 1.00 0.00 C ATOM 139 OH TYR A 10 -4.042 9.168 2.148 1.00 0.00 O ATOM 0 H TYR A 10 -3.899 9.095 -5.666 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.869 7.792 -4.163 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.017 9.994 -3.559 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.736 10.087 -3.887 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.553 8.180 -1.484 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.023 10.594 -2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.019 8.041 0.923 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.487 10.461 0.388 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.855 9.675 2.353 1.00 0.00 H new ATOM 149 N THR A 11 -5.013 7.165 -3.360 1.00 0.00 N ATOM 150 CA THR A 11 -5.874 6.243 -2.631 1.00 0.00 C ATOM 151 C THR A 11 -5.682 4.810 -3.115 1.00 0.00 C ATOM 152 O THR A 11 -5.585 3.881 -2.313 1.00 0.00 O ATOM 153 CB THR A 11 -7.359 6.627 -2.776 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.073 6.285 -1.583 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.986 5.920 -3.969 1.00 0.00 C ATOM 0 H THR A 11 -5.513 7.857 -3.919 1.00 0.00 H new ATOM 0 HA THR A 11 -5.590 6.310 -1.581 1.00 0.00 H new ATOM 0 HB THR A 11 -7.419 7.703 -2.938 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.016 6.534 -1.683 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.034 6.206 -4.052 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.459 6.206 -4.879 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.914 4.841 -3.832 1.00 0.00 H new ATOM 163 N ARG A 12 -5.626 4.638 -4.432 1.00 0.00 N ATOM 164 CA ARG A 12 -5.445 3.318 -5.023 1.00 0.00 C ATOM 165 C ARG A 12 -4.014 2.825 -4.826 1.00 0.00 C ATOM 166 O ARG A 12 -3.783 1.643 -4.569 1.00 0.00 O ATOM 167 CB ARG A 12 -5.783 3.353 -6.515 1.00 0.00 C ATOM 168 CG ARG A 12 -4.875 4.265 -7.324 1.00 0.00 C ATOM 169 CD ARG A 12 -3.660 3.517 -7.850 1.00 0.00 C ATOM 170 NE ARG A 12 -3.994 2.661 -8.986 1.00 0.00 N ATOM 171 CZ ARG A 12 -4.224 3.122 -10.210 1.00 0.00 C ATOM 172 NH1 ARG A 12 -4.157 4.423 -10.456 1.00 0.00 N ATOM 173 NH2 ARG A 12 -4.521 2.281 -11.192 1.00 0.00 N ATOM 0 H ARG A 12 -5.703 5.396 -5.110 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.121 2.627 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.720 2.342 -6.917 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.815 3.681 -6.637 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.433 4.688 -8.159 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.549 5.100 -6.703 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.894 4.233 -8.148 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.234 2.910 -7.051 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.054 1.655 -8.830 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.928 5.073 -9.704 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.334 4.774 -11.397 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.573 1.279 -11.007 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.697 2.636 -12.132 1.00 0.00 H new ATOM 187 N LEU A 13 -3.058 3.739 -4.950 1.00 0.00 N ATOM 188 CA LEU A 13 -1.649 3.398 -4.785 1.00 0.00 C ATOM 189 C LEU A 13 -1.375 2.878 -3.378 1.00 0.00 C ATOM 190 O LEU A 13 -0.509 2.026 -3.178 1.00 0.00 O ATOM 191 CB LEU A 13 -0.772 4.618 -5.070 1.00 0.00 C ATOM 192 CG LEU A 13 0.730 4.432 -4.852 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.079 4.589 -3.380 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.178 3.071 -5.367 1.00 0.00 C ATOM 0 H LEU A 13 -3.232 4.721 -5.164 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.406 2.609 -5.497 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.934 4.923 -6.104 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.111 5.439 -4.439 1.00 0.00 H new ATOM 0 HG LEU A 13 1.258 5.203 -5.413 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.152 4.453 -3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.794 5.585 -3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.542 3.841 -2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.249 2.955 -5.204 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.643 2.286 -4.833 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.963 2.997 -6.433 1.00 0.00 H new ATOM 206 N ARG A 14 -2.119 3.395 -2.406 1.00 0.00 N ATOM 207 CA ARG A 14 -1.957 2.982 -1.017 1.00 0.00 C ATOM 208 C ARG A 14 -2.151 1.475 -0.872 1.00 0.00 C ATOM 209 O ARG A 14 -1.649 0.862 0.070 1.00 0.00 O ATOM 210 CB ARG A 14 -2.952 3.724 -0.123 1.00 0.00 C ATOM 211 CG ARG A 14 -4.280 3.002 0.040 1.00 0.00 C ATOM 212 CD ARG A 14 -5.386 3.957 0.459 1.00 0.00 C ATOM 213 NE ARG A 14 -6.687 3.296 0.521 1.00 0.00 N ATOM 214 CZ ARG A 14 -7.736 3.796 1.164 1.00 0.00 C ATOM 215 NH1 ARG A 14 -7.638 4.957 1.797 1.00 0.00 N ATOM 216 NH2 ARG A 14 -8.886 3.135 1.174 1.00 0.00 N ATOM 0 H ARG A 14 -2.840 4.101 -2.555 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.943 3.232 -0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.505 3.871 0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.135 4.714 -0.541 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.551 2.520 -0.899 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.177 2.213 0.785 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.148 4.381 1.435 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.434 4.787 -0.246 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.796 2.401 0.044 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.755 5.468 1.791 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.445 5.339 2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.965 2.242 0.688 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.691 3.520 1.668 1.00 0.00 H new ATOM 230 N LYS A 15 -2.883 0.885 -1.811 1.00 0.00 N ATOM 231 CA LYS A 15 -3.143 -0.550 -1.789 1.00 0.00 C ATOM 232 C LYS A 15 -1.874 -1.338 -2.098 1.00 0.00 C ATOM 233 O LYS A 15 -1.637 -2.399 -1.522 1.00 0.00 O ATOM 234 CB LYS A 15 -4.236 -0.906 -2.800 1.00 0.00 C ATOM 235 CG LYS A 15 -3.720 -1.081 -4.217 1.00 0.00 C ATOM 236 CD LYS A 15 -4.817 -0.849 -5.243 1.00 0.00 C ATOM 237 CE LYS A 15 -5.556 -2.137 -5.570 1.00 0.00 C ATOM 238 NZ LYS A 15 -6.778 -1.885 -6.382 1.00 0.00 N ATOM 0 H LYS A 15 -3.307 1.378 -2.597 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.481 -0.818 -0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.725 -1.827 -2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.995 -0.124 -2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.901 -0.385 -4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.316 -2.086 -4.336 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.522 -0.110 -4.862 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.383 -0.436 -6.154 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.891 -2.809 -6.113 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.833 -2.642 -4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.253 -2.788 -6.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.424 -1.264 -5.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.512 -1.426 -7.277 1.00 0.00 H new ATOM 252 N GLN A 16 -1.063 -0.811 -3.009 1.00 0.00 N ATOM 253 CA GLN A 16 0.182 -1.466 -3.393 1.00 0.00 C ATOM 254 C GLN A 16 1.192 -1.428 -2.250 1.00 0.00 C ATOM 255 O GLN A 16 2.057 -2.297 -2.145 1.00 0.00 O ATOM 256 CB GLN A 16 0.774 -0.796 -4.634 1.00 0.00 C ATOM 257 CG GLN A 16 -0.061 -0.996 -5.889 1.00 0.00 C ATOM 258 CD GLN A 16 0.136 -2.365 -6.509 1.00 0.00 C ATOM 259 OE1 GLN A 16 -0.508 -3.374 -5.932 1.00 0.00 O flip ATOM 260 NE2 GLN A 16 0.858 -2.516 -7.495 1.00 0.00 N flip ATOM 0 H GLN A 16 -1.245 0.067 -3.495 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.041 -2.508 -3.623 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.880 0.272 -4.444 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.775 -1.190 -4.807 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.115 -0.860 -5.645 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.199 -0.230 -6.619 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.334 -1.713 -7.906 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.980 -3.444 -7.900 1.00 0.00 H new ATOM 269 N MET A 17 1.075 -0.415 -1.397 1.00 0.00 N ATOM 270 CA MET A 17 1.978 -0.265 -0.262 1.00 0.00 C ATOM 271 C MET A 17 1.874 -1.463 0.677 1.00 0.00 C ATOM 272 O MET A 17 2.755 -1.692 1.505 1.00 0.00 O ATOM 273 CB MET A 17 1.663 1.024 0.500 1.00 0.00 C ATOM 274 CG MET A 17 1.862 2.283 -0.327 1.00 0.00 C ATOM 275 SD MET A 17 1.462 3.785 0.587 1.00 0.00 S ATOM 276 CE MET A 17 3.101 4.371 1.010 1.00 0.00 C ATOM 0 H MET A 17 0.365 0.313 -1.470 1.00 0.00 H new ATOM 0 HA MET A 17 2.997 -0.213 -0.644 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.631 0.987 0.848 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.296 1.077 1.385 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.898 2.332 -0.663 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.239 2.229 -1.220 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.021 5.297 1.580 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.613 3.619 1.610 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.669 4.554 0.098 1.00 0.00 H new ATOM 286 N ALA A 18 0.793 -2.223 0.542 1.00 0.00 N ATOM 287 CA ALA A 18 0.576 -3.398 1.376 1.00 0.00 C ATOM 288 C ALA A 18 1.647 -4.454 1.127 1.00 0.00 C ATOM 289 O ALA A 18 2.075 -5.150 2.048 1.00 0.00 O ATOM 290 CB ALA A 18 -0.808 -3.977 1.124 1.00 0.00 C ATOM 0 H ALA A 18 0.053 -2.046 -0.138 1.00 0.00 H new ATOM 0 HA ALA A 18 0.644 -3.089 2.419 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.956 -4.854 1.754 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.564 -3.229 1.361 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.897 -4.264 0.076 1.00 0.00 H new ATOM 296 N VAL A 19 2.077 -4.571 -0.126 1.00 0.00 N ATOM 297 CA VAL A 19 3.098 -5.542 -0.497 1.00 0.00 C ATOM 298 C VAL A 19 4.458 -5.154 0.072 1.00 0.00 C ATOM 299 O VAL A 19 5.142 -5.972 0.688 1.00 0.00 O ATOM 300 CB VAL A 19 3.214 -5.679 -2.027 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.643 -6.015 -2.426 1.00 0.00 C ATOM 302 CG2 VAL A 19 2.246 -6.732 -2.542 1.00 0.00 C ATOM 0 H VAL A 19 1.733 -4.004 -0.901 1.00 0.00 H new ATOM 0 HA VAL A 19 2.791 -6.500 -0.077 1.00 0.00 H new ATOM 0 HB VAL A 19 2.951 -4.724 -2.481 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.706 -6.108 -3.510 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.311 -5.221 -2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.938 -6.957 -1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.341 -6.816 -3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.476 -7.693 -2.082 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.226 -6.443 -2.289 1.00 0.00 H new ATOM 312 N LYS A 20 4.845 -3.901 -0.137 1.00 0.00 N ATOM 313 CA LYS A 20 6.123 -3.401 0.357 1.00 0.00 C ATOM 314 C LYS A 20 6.251 -3.627 1.860 1.00 0.00 C ATOM 315 O LYS A 20 7.352 -3.820 2.377 1.00 0.00 O ATOM 316 CB LYS A 20 6.268 -1.911 0.039 1.00 0.00 C ATOM 317 CG LYS A 20 5.440 -1.013 0.942 1.00 0.00 C ATOM 318 CD LYS A 20 6.108 0.335 1.152 1.00 0.00 C ATOM 319 CE LYS A 20 5.827 1.282 -0.004 1.00 0.00 C ATOM 320 NZ LYS A 20 6.801 1.104 -1.117 1.00 0.00 N ATOM 0 H LYS A 20 4.291 -3.212 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 20 6.919 -3.952 -0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.318 -1.630 0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.976 -1.739 -0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.453 -0.866 0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.292 -1.501 1.905 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.751 0.778 2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.184 0.197 1.257 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.816 1.112 -0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.867 2.311 0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.098 2.036 -1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.633 0.584 -0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.354 0.567 -1.887 1.00 0.00 H new ATOM 334 N LYS A 21 5.120 -3.602 2.556 1.00 0.00 N ATOM 335 CA LYS A 21 5.105 -3.806 3.999 1.00 0.00 C ATOM 336 C LYS A 21 5.554 -5.220 4.353 1.00 0.00 C ATOM 337 O LYS A 21 6.460 -5.409 5.165 1.00 0.00 O ATOM 338 CB LYS A 21 3.702 -3.551 4.556 1.00 0.00 C ATOM 339 CG LYS A 21 3.458 -2.105 4.949 1.00 0.00 C ATOM 340 CD LYS A 21 4.409 -1.656 6.046 1.00 0.00 C ATOM 341 CE LYS A 21 3.800 -0.552 6.896 1.00 0.00 C ATOM 342 NZ LYS A 21 4.844 0.285 7.549 1.00 0.00 N ATOM 0 H LYS A 21 4.201 -3.442 2.143 1.00 0.00 H new ATOM 0 HA LYS A 21 5.802 -3.099 4.448 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.965 -3.845 3.809 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.545 -4.187 5.427 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.580 -1.464 4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.429 -1.988 5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.662 -2.506 6.679 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.339 -1.302 5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.166 0.079 6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.158 -0.993 7.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.388 1.026 8.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.433 -0.312 8.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.441 0.727 6.821 1.00 0.00 H new ATOM 356 N TYR A 22 4.917 -6.210 3.738 1.00 0.00 N ATOM 357 CA TYR A 22 5.251 -7.607 3.990 1.00 0.00 C ATOM 358 C TYR A 22 6.586 -7.972 3.348 1.00 0.00 C ATOM 359 O TYR A 22 7.462 -8.550 3.994 1.00 0.00 O ATOM 360 CB TYR A 22 4.148 -8.521 3.453 1.00 0.00 C ATOM 361 CG TYR A 22 4.397 -9.008 2.044 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.472 -9.841 1.755 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.560 -8.634 1.000 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.704 -10.288 0.469 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.784 -9.077 -0.289 1.00 0.00 C ATOM 366 CZ TYR A 22 4.857 -9.903 -0.550 1.00 0.00 C ATOM 367 OH TYR A 22 5.084 -10.346 -1.833 1.00 0.00 O ATOM 0 H TYR A 22 4.166 -6.071 3.061 1.00 0.00 H new ATOM 0 HA TYR A 22 5.337 -7.745 5.068 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.048 -9.382 4.114 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.199 -7.986 3.481 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.137 -10.144 2.550 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.720 -7.986 1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.544 -10.935 0.262 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.122 -8.778 -1.088 1.00 0.00 H new ATOM 0 HH TYR A 22 4.396 -9.985 -2.430 1.00 0.00 H new ATOM 377 N LEU A 23 6.736 -7.629 2.073 1.00 0.00 N ATOM 378 CA LEU A 23 7.964 -7.919 1.342 1.00 0.00 C ATOM 379 C LEU A 23 9.181 -7.377 2.086 1.00 0.00 C ATOM 380 O LEU A 23 10.258 -7.970 2.048 1.00 0.00 O ATOM 381 CB LEU A 23 7.900 -7.315 -0.062 1.00 0.00 C ATOM 382 CG LEU A 23 9.101 -6.467 -0.483 1.00 0.00 C ATOM 383 CD1 LEU A 23 9.040 -6.157 -1.971 1.00 0.00 C ATOM 384 CD2 LEU A 23 9.158 -5.182 0.330 1.00 0.00 C ATOM 0 H LEU A 23 6.022 -7.150 1.524 1.00 0.00 H new ATOM 0 HA LEU A 23 8.063 -9.002 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.784 -8.127 -0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.004 -6.699 -0.130 1.00 0.00 H new ATOM 0 HG LEU A 23 10.010 -7.036 -0.289 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.902 -5.553 -2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.049 -7.088 -2.537 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.125 -5.607 -2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.019 -4.591 0.017 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.246 -4.608 0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.250 -5.425 1.389 1.00 0.00 H new ATOM 396 N ASN A 24 9.000 -6.248 2.764 1.00 0.00 N ATOM 397 CA ASN A 24 10.082 -5.627 3.518 1.00 0.00 C ATOM 398 C ASN A 24 10.437 -6.460 4.746 1.00 0.00 C ATOM 399 O ASN A 24 11.595 -6.512 5.161 1.00 0.00 O ATOM 400 CB ASN A 24 9.689 -4.212 3.944 1.00 0.00 C ATOM 401 CG ASN A 24 10.041 -3.174 2.896 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.272 -3.229 2.400 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 9.217 -2.332 2.538 1.00 0.00 N flip ATOM 0 H ASN A 24 8.114 -5.745 2.806 1.00 0.00 H new ATOM 0 HA ASN A 24 10.958 -5.574 2.871 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.617 -4.179 4.139 1.00 0.00 H new ATOM 0 HB3 ASN A 24 10.191 -3.965 4.879 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.282 -2.327 2.946 1.00 0.00 H new ATOM 0 HD22 ASN A 24 9.469 -1.639 1.833 1.00 0.00 H new ATOM 410 N SER A 25 9.431 -7.111 5.324 1.00 0.00 N ATOM 411 CA SER A 25 9.636 -7.939 6.507 1.00 0.00 C ATOM 412 C SER A 25 10.267 -9.276 6.131 1.00 0.00 C ATOM 413 O SER A 25 11.067 -9.830 6.885 1.00 0.00 O ATOM 414 CB SER A 25 8.306 -8.174 7.226 1.00 0.00 C ATOM 415 OG SER A 25 8.513 -8.464 8.598 1.00 0.00 O ATOM 0 H SER A 25 8.467 -7.081 4.992 1.00 0.00 H new ATOM 0 HA SER A 25 10.316 -7.412 7.177 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.675 -7.290 7.129 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.774 -8.999 6.753 1.00 0.00 H new ATOM 0 HG SER A 25 7.648 -8.609 9.036 1.00 0.00 H new ATOM 421 N ILE A 26 9.901 -9.788 4.961 1.00 0.00 N ATOM 422 CA ILE A 26 10.432 -11.059 4.484 1.00 0.00 C ATOM 423 C ILE A 26 11.543 -10.842 3.462 1.00 0.00 C ATOM 424 O ILE A 26 12.655 -11.348 3.620 1.00 0.00 O ATOM 425 CB ILE A 26 9.329 -11.927 3.851 1.00 0.00 C ATOM 426 CG1 ILE A 26 9.919 -12.825 2.762 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.225 -11.049 3.281 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.862 -12.215 1.379 1.00 0.00 C ATOM 0 H ILE A 26 9.239 -9.342 4.326 1.00 0.00 H new ATOM 0 HA ILE A 26 10.838 -11.578 5.353 1.00 0.00 H new ATOM 0 HB ILE A 26 8.898 -12.562 4.625 1.00 0.00 H new ATOM 0 HG12 ILE A 26 10.957 -13.048 3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.382 -13.774 2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.453 -11.677 2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.789 -10.448 4.079 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.641 -10.391 2.518 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.297 -12.907 0.658 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.824 -12.017 1.111 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.423 -11.281 1.370 1.00 0.00 H new ATOM 440 N LEU A 27 11.235 -10.086 2.414 1.00 0.00 N ATOM 441 CA LEU A 27 12.207 -9.800 1.365 1.00 0.00 C ATOM 442 C LEU A 27 13.373 -8.981 1.912 1.00 0.00 C ATOM 443 O LEU A 27 14.489 -9.054 1.400 1.00 0.00 O ATOM 444 CB LEU A 27 11.538 -9.049 0.212 1.00 0.00 C ATOM 445 CG LEU A 27 12.063 -9.364 -1.189 1.00 0.00 C ATOM 446 CD1 LEU A 27 12.264 -10.862 -1.359 1.00 0.00 C ATOM 447 CD2 LEU A 27 11.112 -8.827 -2.248 1.00 0.00 C ATOM 0 H LEU A 27 10.320 -9.660 2.268 1.00 0.00 H new ATOM 0 HA LEU A 27 12.595 -10.749 0.995 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.470 -9.266 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.650 -7.979 0.388 1.00 0.00 H new ATOM 0 HG LEU A 27 13.028 -8.873 -1.314 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.638 -11.067 -2.362 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.985 -11.218 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.313 -11.375 -1.214 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.502 -9.060 -3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.132 -9.289 -2.125 1.00 0.00 H new ATOM 0 HD23 LEU A 27 11.020 -7.746 -2.140 1.00 0.00 H new ATOM 459 N ASN A 28 13.105 -8.204 2.956 1.00 0.00 N ATOM 460 CA ASN A 28 14.131 -7.373 3.574 1.00 0.00 C ATOM 461 C ASN A 28 14.216 -7.638 5.074 1.00 0.00 C ATOM 462 O ASN A 28 14.903 -6.924 5.803 1.00 0.00 O ATOM 463 CB ASN A 28 13.839 -5.893 3.321 1.00 0.00 C ATOM 464 CG ASN A 28 14.686 -4.980 4.187 1.00 0.00 C ATOM 465 OD1 ASN A 28 14.171 -4.632 5.360 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.790 -4.592 3.804 1.00 0.00 N flip ATOM 0 H ASN A 28 12.186 -8.133 3.392 1.00 0.00 H new ATOM 0 HA ASN A 28 15.090 -7.629 3.124 1.00 0.00 H new ATOM 0 HB2 ASN A 28 14.020 -5.664 2.271 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.784 -5.696 3.513 1.00 0.00 H new ATOM 0 HD21 ASN A 28 16.146 -4.885 2.894 1.00 0.00 H new ATOM 0 HD22 ASN A 28 16.348 -3.978 4.396 1.00 0.00 H new ATOM 473 N GLY A 29 13.511 -8.670 5.528 1.00 0.00 N ATOM 474 CA GLY A 29 13.520 -9.011 6.938 1.00 0.00 C ATOM 475 C GLY A 29 14.865 -8.755 7.588 1.00 0.00 C ATOM 476 O GLY A 29 15.813 -9.514 7.388 1.00 0.00 O ATOM 0 H GLY A 29 12.934 -9.276 4.944 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.755 -8.431 7.454 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.257 -10.062 7.056 1.00 0.00 H new TER 480 GLY A 29