USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 Set 1.1: A 24 ASN : amide:sc= -4.22! C(o=-11!,f=-11!) USER MOD Set 1.2: A 28 ASN : amide:sc= -6.89! C(o=-11!,f=-17!) USER MOD Set 2.1: A 21 LYS NZ :NH3+ -114:sc= 0.601 (180deg=-0.309) USER MOD Set 2.2: A 25 SER OG : rot 169:sc= 0.568 USER MOD Set 3.1: A 17 MET CE :methyl -161:sc= -0.0701 (180deg=0) USER MOD Set 3.2: A 20 LYS NZ :NH3+ 173:sc= -1.14 (180deg=-1.19) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0722 K(o=-0.072,f=-1.2) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0961 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 : amide:sc= -0.701 X(o=-0.7,f=-0.29) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ALA A 4 -16.069 4.067 -1.138 1.00 0.00 N ATOM 43 CA ALA A 4 -15.015 4.984 -0.722 1.00 0.00 C ATOM 44 C ALA A 4 -14.268 4.447 0.494 1.00 0.00 C ATOM 45 O ALA A 4 -13.038 4.446 0.529 1.00 0.00 O ATOM 46 CB ALA A 4 -15.599 6.357 -0.421 1.00 0.00 C ATOM 0 HA ALA A 4 -14.303 5.075 -1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.801 7.032 -0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -16.081 6.751 -1.315 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -16.334 6.272 0.380 1.00 0.00 H new ATOM 52 N VAL A 5 -15.020 3.992 1.491 1.00 0.00 N ATOM 53 CA VAL A 5 -14.429 3.451 2.710 1.00 0.00 C ATOM 54 C VAL A 5 -13.632 2.185 2.419 1.00 0.00 C ATOM 55 O VAL A 5 -12.569 1.961 2.999 1.00 0.00 O ATOM 56 CB VAL A 5 -15.507 3.136 3.764 1.00 0.00 C ATOM 57 CG1 VAL A 5 -16.735 2.527 3.107 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.949 2.209 4.834 1.00 0.00 C ATOM 0 H VAL A 5 -16.040 3.987 1.479 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.759 4.215 3.104 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.807 4.068 4.243 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -17.485 2.311 3.868 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -17.145 3.229 2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -16.456 1.603 2.600 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.723 1.996 5.571 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.621 1.277 4.373 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -14.102 2.688 5.325 1.00 0.00 H new ATOM 68 N PHE A 6 -14.152 1.359 1.517 1.00 0.00 N ATOM 69 CA PHE A 6 -13.489 0.114 1.149 1.00 0.00 C ATOM 70 C PHE A 6 -12.176 0.391 0.422 1.00 0.00 C ATOM 71 O PHE A 6 -11.118 -0.099 0.818 1.00 0.00 O ATOM 72 CB PHE A 6 -14.405 -0.735 0.264 1.00 0.00 C ATOM 73 CG PHE A 6 -15.522 -1.396 1.020 1.00 0.00 C ATOM 74 CD1 PHE A 6 -15.338 -2.635 1.612 1.00 0.00 C ATOM 75 CD2 PHE A 6 -16.757 -0.779 1.138 1.00 0.00 C ATOM 76 CE1 PHE A 6 -16.364 -3.246 2.306 1.00 0.00 C ATOM 77 CE2 PHE A 6 -17.788 -1.385 1.832 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.590 -2.620 2.418 1.00 0.00 C ATOM 0 H PHE A 6 -15.031 1.530 1.028 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.269 -0.435 2.065 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.829 -0.104 -0.517 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.810 -1.501 -0.233 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -14.381 -3.129 1.530 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -16.916 0.187 0.682 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -16.208 -4.213 2.761 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -18.746 -0.894 1.916 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.392 -3.095 2.963 1.00 0.00 H new ATOM 88 N THR A 7 -12.252 1.179 -0.646 1.00 0.00 N ATOM 89 CA THR A 7 -11.072 1.520 -1.430 1.00 0.00 C ATOM 90 C THR A 7 -10.100 2.370 -0.619 1.00 0.00 C ATOM 91 O THR A 7 -8.884 2.204 -0.718 1.00 0.00 O ATOM 92 CB THR A 7 -11.452 2.280 -2.715 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.287 2.494 -3.520 1.00 0.00 O ATOM 94 CG2 THR A 7 -12.098 3.617 -2.382 1.00 0.00 C ATOM 0 H THR A 7 -13.119 1.593 -0.988 1.00 0.00 H new ATOM 0 HA THR A 7 -10.590 0.581 -1.701 1.00 0.00 H new ATOM 0 HB THR A 7 -12.170 1.676 -3.270 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.537 2.976 -4.336 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.358 4.136 -3.305 1.00 0.00 H new ATOM 0 HG22 THR A 7 -13.000 3.449 -1.794 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.399 4.226 -1.808 1.00 0.00 H new ATOM 102 N ASP A 8 -10.644 3.279 0.183 1.00 0.00 N ATOM 103 CA ASP A 8 -9.824 4.154 1.013 1.00 0.00 C ATOM 104 C ASP A 8 -8.907 3.340 1.920 1.00 0.00 C ATOM 105 O ASP A 8 -7.741 3.683 2.109 1.00 0.00 O ATOM 106 CB ASP A 8 -10.711 5.072 1.855 1.00 0.00 C ATOM 107 CG ASP A 8 -9.996 5.602 3.082 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.183 6.539 2.936 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.250 5.081 4.188 1.00 0.00 O ATOM 0 H ASP A 8 -11.649 3.429 0.276 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.206 4.764 0.354 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.046 5.910 1.243 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.603 4.527 2.165 1.00 0.00 H new ATOM 114 N ASN A 9 -9.443 2.260 2.479 1.00 0.00 N ATOM 115 CA ASN A 9 -8.673 1.398 3.368 1.00 0.00 C ATOM 116 C ASN A 9 -7.646 0.587 2.584 1.00 0.00 C ATOM 117 O ASN A 9 -6.603 0.205 3.117 1.00 0.00 O ATOM 118 CB ASN A 9 -9.606 0.457 4.134 1.00 0.00 C ATOM 119 CG ASN A 9 -8.924 -0.190 5.325 1.00 0.00 C ATOM 120 OD1 ASN A 9 -7.745 0.050 5.585 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.666 -1.014 6.055 1.00 0.00 N ATOM 0 H ASN A 9 -10.407 1.961 2.332 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.143 2.032 4.079 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.478 1.014 4.476 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.968 -0.319 3.460 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.263 -1.478 6.869 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.640 -1.183 5.802 1.00 0.00 H new ATOM 128 N TYR A 10 -7.948 0.327 1.317 1.00 0.00 N ATOM 129 CA TYR A 10 -7.052 -0.440 0.460 1.00 0.00 C ATOM 130 C TYR A 10 -5.701 0.255 0.323 1.00 0.00 C ATOM 131 O TYR A 10 -4.656 -0.395 0.277 1.00 0.00 O ATOM 132 CB TYR A 10 -7.679 -0.638 -0.921 1.00 0.00 C ATOM 133 CG TYR A 10 -8.977 -1.412 -0.891 1.00 0.00 C ATOM 134 CD1 TYR A 10 -9.446 -1.975 0.289 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.735 -1.582 -2.044 1.00 0.00 C ATOM 136 CE1 TYR A 10 -10.631 -2.684 0.321 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.922 -2.288 -2.021 1.00 0.00 C ATOM 138 CZ TYR A 10 -11.366 -2.837 -0.836 1.00 0.00 C ATOM 139 OH TYR A 10 -12.547 -3.542 -0.809 1.00 0.00 O ATOM 0 H TYR A 10 -8.806 0.636 0.861 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.893 -1.414 0.923 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.858 0.338 -1.373 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.969 -1.161 -1.562 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.874 -1.856 1.197 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.390 -1.155 -2.974 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.980 -3.116 1.247 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.499 -2.409 -2.926 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.941 -3.555 -1.706 1.00 0.00 H new ATOM 149 N THR A 11 -5.730 1.583 0.258 1.00 0.00 N ATOM 150 CA THR A 11 -4.509 2.368 0.125 1.00 0.00 C ATOM 151 C THR A 11 -3.549 2.090 1.276 1.00 0.00 C ATOM 152 O THR A 11 -2.338 1.991 1.077 1.00 0.00 O ATOM 153 CB THR A 11 -4.815 3.877 0.079 1.00 0.00 C ATOM 154 OG1 THR A 11 -3.791 4.562 -0.652 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.913 4.453 1.484 1.00 0.00 C ATOM 0 H THR A 11 -6.586 2.137 0.295 1.00 0.00 H new ATOM 0 HA THR A 11 -4.042 2.071 -0.814 1.00 0.00 H new ATOM 0 HB THR A 11 -5.774 4.016 -0.421 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.993 5.521 -0.678 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.130 5.520 1.426 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.712 3.950 2.029 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.968 4.303 2.006 1.00 0.00 H new ATOM 163 N ARG A 12 -4.097 1.965 2.481 1.00 0.00 N ATOM 164 CA ARG A 12 -3.288 1.699 3.664 1.00 0.00 C ATOM 165 C ARG A 12 -2.527 0.384 3.518 1.00 0.00 C ATOM 166 O ARG A 12 -1.357 0.287 3.891 1.00 0.00 O ATOM 167 CB ARG A 12 -4.171 1.653 4.912 1.00 0.00 C ATOM 168 CG ARG A 12 -5.162 2.802 4.999 1.00 0.00 C ATOM 169 CD ARG A 12 -4.462 4.150 4.910 1.00 0.00 C ATOM 170 NE ARG A 12 -3.492 4.335 5.986 1.00 0.00 N ATOM 171 CZ ARG A 12 -3.095 5.525 6.421 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.584 6.631 5.876 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.209 5.612 7.404 1.00 0.00 N ATOM 0 H ARG A 12 -5.098 2.044 2.663 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.565 2.508 3.768 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.718 0.710 4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.535 1.665 5.797 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.892 2.716 4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.713 2.738 5.937 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.956 4.233 3.948 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.204 4.947 4.950 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.098 3.504 6.428 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.267 6.569 5.121 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.277 7.544 6.212 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.832 4.764 7.827 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.905 6.527 7.737 1.00 0.00 H new ATOM 187 N LEU A 13 -3.198 -0.625 2.974 1.00 0.00 N ATOM 188 CA LEU A 13 -2.586 -1.934 2.779 1.00 0.00 C ATOM 189 C LEU A 13 -1.506 -1.875 1.703 1.00 0.00 C ATOM 190 O LEU A 13 -0.453 -2.501 1.832 1.00 0.00 O ATOM 191 CB LEU A 13 -3.650 -2.964 2.394 1.00 0.00 C ATOM 192 CG LEU A 13 -3.139 -4.370 2.078 1.00 0.00 C ATOM 193 CD1 LEU A 13 -2.963 -5.174 3.356 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.089 -5.081 1.125 1.00 0.00 C ATOM 0 H LEU A 13 -4.166 -0.562 2.660 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.121 -2.234 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.370 -3.035 3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.190 -2.591 1.524 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.167 -4.282 1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.599 -6.172 3.111 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.243 -4.674 4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.921 -5.254 3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.710 -6.080 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.075 -5.158 1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.164 -4.515 0.197 1.00 0.00 H new ATOM 206 N ARG A 14 -1.773 -1.118 0.644 1.00 0.00 N ATOM 207 CA ARG A 14 -0.824 -0.976 -0.453 1.00 0.00 C ATOM 208 C ARG A 14 0.493 -0.385 0.041 1.00 0.00 C ATOM 209 O ARG A 14 1.569 -0.762 -0.425 1.00 0.00 O ATOM 210 CB ARG A 14 -1.412 -0.092 -1.554 1.00 0.00 C ATOM 211 CG ARG A 14 -0.909 -0.436 -2.946 1.00 0.00 C ATOM 212 CD ARG A 14 -1.176 0.692 -3.930 1.00 0.00 C ATOM 213 NE ARG A 14 -1.110 0.236 -5.316 1.00 0.00 N ATOM 214 CZ ARG A 14 -1.979 -0.613 -5.853 1.00 0.00 C ATOM 215 NH1 ARG A 14 -2.975 -1.097 -5.124 1.00 0.00 N ATOM 216 NH2 ARG A 14 -1.852 -0.980 -7.122 1.00 0.00 N ATOM 0 H ARG A 14 -2.639 -0.593 0.523 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.627 -1.968 -0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.498 -0.180 -1.538 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.174 0.949 -1.338 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.161 -0.640 -2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.395 -1.347 -3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.160 1.118 -3.735 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.448 1.488 -3.775 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.355 0.589 -5.904 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.075 -0.818 -4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.641 -1.749 -5.539 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.087 -0.610 -7.686 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.520 -1.632 -7.534 1.00 0.00 H new ATOM 230 N LYS A 15 0.401 0.545 0.986 1.00 0.00 N ATOM 231 CA LYS A 15 1.584 1.189 1.544 1.00 0.00 C ATOM 232 C LYS A 15 2.521 0.159 2.167 1.00 0.00 C ATOM 233 O LYS A 15 3.741 0.257 2.034 1.00 0.00 O ATOM 234 CB LYS A 15 1.178 2.226 2.594 1.00 0.00 C ATOM 235 CG LYS A 15 2.349 3.008 3.162 1.00 0.00 C ATOM 236 CD LYS A 15 2.635 4.257 2.345 1.00 0.00 C ATOM 237 CE LYS A 15 4.087 4.690 2.477 1.00 0.00 C ATOM 238 NZ LYS A 15 4.320 5.477 3.719 1.00 0.00 N ATOM 0 H LYS A 15 -0.481 0.870 1.381 1.00 0.00 H new ATOM 0 HA LYS A 15 2.111 1.690 0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.469 2.923 2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.660 1.721 3.409 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.134 3.288 4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.236 2.374 3.182 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.405 4.068 1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.982 5.065 2.674 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.730 3.810 2.479 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.368 5.288 1.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.321 5.753 3.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.726 6.330 3.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.076 4.898 4.548 1.00 0.00 H new ATOM 252 N GLN A 16 1.943 -0.826 2.846 1.00 0.00 N ATOM 253 CA GLN A 16 2.728 -1.874 3.489 1.00 0.00 C ATOM 254 C GLN A 16 3.477 -2.705 2.453 1.00 0.00 C ATOM 255 O GLN A 16 4.665 -2.985 2.609 1.00 0.00 O ATOM 256 CB GLN A 16 1.822 -2.777 4.327 1.00 0.00 C ATOM 257 CG GLN A 16 1.543 -2.235 5.720 1.00 0.00 C ATOM 258 CD GLN A 16 2.793 -2.149 6.573 1.00 0.00 C ATOM 259 OE1 GLN A 16 3.179 -3.116 7.229 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.434 -0.985 6.568 1.00 0.00 N ATOM 0 H GLN A 16 0.934 -0.921 2.965 1.00 0.00 H new ATOM 0 HA GLN A 16 3.458 -1.397 4.143 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.876 -2.915 3.804 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.284 -3.760 4.415 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.095 -1.245 5.638 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.813 -2.875 6.215 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.078 -0.209 6.009 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.282 -0.867 7.123 1.00 0.00 H new ATOM 269 N MET A 17 2.774 -3.098 1.396 1.00 0.00 N ATOM 270 CA MET A 17 3.374 -3.898 0.334 1.00 0.00 C ATOM 271 C MET A 17 4.380 -3.074 -0.464 1.00 0.00 C ATOM 272 O MET A 17 5.416 -3.585 -0.889 1.00 0.00 O ATOM 273 CB MET A 17 2.290 -4.443 -0.598 1.00 0.00 C ATOM 274 CG MET A 17 1.260 -5.308 0.109 1.00 0.00 C ATOM 275 SD MET A 17 1.755 -7.040 0.204 1.00 0.00 S ATOM 276 CE MET A 17 1.262 -7.441 1.878 1.00 0.00 C ATOM 0 H MET A 17 1.789 -2.876 1.252 1.00 0.00 H new ATOM 0 HA MET A 17 3.900 -4.734 0.795 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.782 -3.607 -1.079 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.762 -5.027 -1.388 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.099 -4.924 1.116 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.308 -5.235 -0.416 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.787 -8.338 2.207 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.512 -6.612 2.540 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.187 -7.618 1.908 1.00 0.00 H new ATOM 286 N ALA A 18 4.067 -1.798 -0.665 1.00 0.00 N ATOM 287 CA ALA A 18 4.945 -0.905 -1.410 1.00 0.00 C ATOM 288 C ALA A 18 6.181 -0.542 -0.593 1.00 0.00 C ATOM 289 O ALA A 18 7.248 -0.278 -1.148 1.00 0.00 O ATOM 290 CB ALA A 18 4.193 0.353 -1.820 1.00 0.00 C ATOM 0 H ALA A 18 3.212 -1.360 -0.322 1.00 0.00 H new ATOM 0 HA ALA A 18 5.276 -1.427 -2.308 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.861 1.011 -2.376 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.345 0.081 -2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.834 0.869 -0.929 1.00 0.00 H new ATOM 296 N VAL A 19 6.030 -0.531 0.727 1.00 0.00 N ATOM 297 CA VAL A 19 7.134 -0.201 1.620 1.00 0.00 C ATOM 298 C VAL A 19 8.275 -1.201 1.476 1.00 0.00 C ATOM 299 O VAL A 19 9.448 -0.826 1.480 1.00 0.00 O ATOM 300 CB VAL A 19 6.676 -0.170 3.091 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.819 -0.562 4.014 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.136 1.206 3.451 1.00 0.00 C ATOM 0 H VAL A 19 5.154 -0.747 1.202 1.00 0.00 H new ATOM 0 HA VAL A 19 7.486 0.791 1.335 1.00 0.00 H new ATOM 0 HB VAL A 19 5.873 -0.895 3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.477 -0.534 5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.155 -1.570 3.770 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.646 0.137 3.886 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.817 1.210 4.493 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.917 1.952 3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.286 1.442 2.810 1.00 0.00 H new ATOM 312 N LYS A 20 7.924 -2.476 1.348 1.00 0.00 N ATOM 313 CA LYS A 20 8.919 -3.532 1.200 1.00 0.00 C ATOM 314 C LYS A 20 9.677 -3.385 -0.115 1.00 0.00 C ATOM 315 O LYS A 20 10.898 -3.539 -0.161 1.00 0.00 O ATOM 316 CB LYS A 20 8.247 -4.906 1.262 1.00 0.00 C ATOM 317 CG LYS A 20 8.014 -5.406 2.677 1.00 0.00 C ATOM 318 CD LYS A 20 6.795 -6.309 2.757 1.00 0.00 C ATOM 319 CE LYS A 20 5.504 -5.514 2.640 1.00 0.00 C ATOM 320 NZ LYS A 20 4.331 -6.396 2.386 1.00 0.00 N ATOM 0 H LYS A 20 6.958 -2.803 1.344 1.00 0.00 H new ATOM 0 HA LYS A 20 9.630 -3.444 2.021 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.291 -4.857 0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.865 -5.628 0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.894 -5.950 3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.883 -4.556 3.347 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.839 -7.053 1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.805 -6.852 3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.341 -4.948 3.557 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.596 -4.789 1.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.457 -5.833 2.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.418 -6.826 1.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.297 -7.145 3.107 1.00 0.00 H new ATOM 334 N LYS A 21 8.947 -3.084 -1.184 1.00 0.00 N ATOM 335 CA LYS A 21 9.551 -2.913 -2.500 1.00 0.00 C ATOM 336 C LYS A 21 10.484 -1.706 -2.518 1.00 0.00 C ATOM 337 O LYS A 21 11.532 -1.730 -3.164 1.00 0.00 O ATOM 338 CB LYS A 21 8.464 -2.746 -3.565 1.00 0.00 C ATOM 339 CG LYS A 21 8.936 -3.067 -4.972 1.00 0.00 C ATOM 340 CD LYS A 21 9.499 -1.838 -5.665 1.00 0.00 C ATOM 341 CE LYS A 21 10.495 -2.217 -6.750 1.00 0.00 C ATOM 342 NZ LYS A 21 11.744 -2.794 -6.180 1.00 0.00 N ATOM 0 H LYS A 21 7.936 -2.953 -1.164 1.00 0.00 H new ATOM 0 HA LYS A 21 10.136 -3.806 -2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.622 -3.392 -3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.097 -1.720 -3.539 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.699 -3.845 -4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.105 -3.465 -5.554 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.685 -1.261 -6.103 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.986 -1.196 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.038 -2.939 -7.427 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.740 -1.335 -7.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.541 -2.154 -6.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.634 -2.912 -5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.930 -3.719 -6.617 1.00 0.00 H new ATOM 356 N TYR A 22 10.097 -0.655 -1.804 1.00 0.00 N ATOM 357 CA TYR A 22 10.899 0.561 -1.739 1.00 0.00 C ATOM 358 C TYR A 22 12.185 0.324 -0.953 1.00 0.00 C ATOM 359 O TYR A 22 13.283 0.597 -1.439 1.00 0.00 O ATOM 360 CB TYR A 22 10.096 1.693 -1.096 1.00 0.00 C ATOM 361 CG TYR A 22 9.195 2.423 -2.066 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.370 1.725 -2.939 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.169 3.812 -2.110 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.546 2.388 -3.828 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.347 4.483 -2.994 1.00 0.00 C ATOM 366 CZ TYR A 22 7.538 3.767 -3.851 1.00 0.00 C ATOM 367 OH TYR A 22 6.719 4.432 -4.734 1.00 0.00 O ATOM 0 H TYR A 22 9.233 -0.620 -1.262 1.00 0.00 H new ATOM 0 HA TYR A 22 11.164 0.846 -2.757 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.490 1.284 -0.288 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.786 2.407 -0.647 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.373 0.645 -2.922 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.802 4.376 -1.441 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.912 1.830 -4.501 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.338 5.563 -3.014 1.00 0.00 H new ATOM 0 HH TYR A 22 6.833 5.399 -4.621 1.00 0.00 H new ATOM 377 N LEU A 23 12.040 -0.186 0.265 1.00 0.00 N ATOM 378 CA LEU A 23 13.189 -0.462 1.120 1.00 0.00 C ATOM 379 C LEU A 23 14.142 -1.447 0.452 1.00 0.00 C ATOM 380 O LEU A 23 15.357 -1.364 0.623 1.00 0.00 O ATOM 381 CB LEU A 23 12.725 -1.018 2.468 1.00 0.00 C ATOM 382 CG LEU A 23 11.845 -2.267 2.411 1.00 0.00 C ATOM 383 CD1 LEU A 23 12.698 -3.513 2.224 1.00 0.00 C ATOM 384 CD2 LEU A 23 11.000 -2.381 3.671 1.00 0.00 C ATOM 0 H LEU A 23 11.138 -0.417 0.683 1.00 0.00 H new ATOM 0 HA LEU A 23 13.721 0.475 1.284 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.606 -1.246 3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.177 -0.235 2.992 1.00 0.00 H new ATOM 0 HG LEU A 23 11.176 -2.178 1.555 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.055 -4.392 2.186 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.259 -3.433 1.293 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.392 -3.608 3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.380 -3.276 3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.652 -2.447 4.542 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.362 -1.502 3.762 1.00 0.00 H new ATOM 396 N ASN A 24 13.581 -2.379 -0.312 1.00 0.00 N ATOM 397 CA ASN A 24 14.381 -3.380 -1.009 1.00 0.00 C ATOM 398 C ASN A 24 15.319 -2.722 -2.016 1.00 0.00 C ATOM 399 O ASN A 24 16.507 -3.041 -2.075 1.00 0.00 O ATOM 400 CB ASN A 24 13.473 -4.384 -1.721 1.00 0.00 C ATOM 401 CG ASN A 24 14.254 -5.378 -2.558 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.911 -6.274 -2.027 1.00 0.00 O ATOM 403 ND2 ASN A 24 14.187 -5.224 -3.875 1.00 0.00 N ATOM 0 H ASN A 24 12.576 -2.462 -0.464 1.00 0.00 H new ATOM 0 HA ASN A 24 14.983 -3.907 -0.269 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.881 -4.922 -0.981 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.772 -3.846 -2.360 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.692 -5.862 -4.489 1.00 0.00 H new ATOM 0 HD22 ASN A 24 13.630 -4.467 -4.272 1.00 0.00 H new ATOM 410 N SER A 25 14.777 -1.802 -2.808 1.00 0.00 N ATOM 411 CA SER A 25 15.564 -1.101 -3.815 1.00 0.00 C ATOM 412 C SER A 25 16.653 -0.255 -3.163 1.00 0.00 C ATOM 413 O SER A 25 17.828 -0.357 -3.516 1.00 0.00 O ATOM 414 CB SER A 25 14.659 -0.214 -4.673 1.00 0.00 C ATOM 415 OG SER A 25 13.920 -0.987 -5.602 1.00 0.00 O ATOM 0 H SER A 25 13.796 -1.525 -2.771 1.00 0.00 H new ATOM 0 HA SER A 25 16.040 -1.847 -4.451 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.975 0.341 -4.031 1.00 0.00 H new ATOM 0 HB3 SER A 25 15.263 0.520 -5.206 1.00 0.00 H new ATOM 0 HG SER A 25 13.226 -0.430 -6.013 1.00 0.00 H new ATOM 421 N ILE A 26 16.254 0.579 -2.209 1.00 0.00 N ATOM 422 CA ILE A 26 17.195 1.442 -1.506 1.00 0.00 C ATOM 423 C ILE A 26 18.284 0.624 -0.821 1.00 0.00 C ATOM 424 O ILE A 26 19.458 0.996 -0.836 1.00 0.00 O ATOM 425 CB ILE A 26 16.483 2.312 -0.453 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.709 3.443 -1.133 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.491 2.874 0.539 1.00 0.00 C ATOM 428 CD1 ILE A 26 15.124 3.054 -2.473 1.00 0.00 C ATOM 0 H ILE A 26 15.285 0.675 -1.905 1.00 0.00 H new ATOM 0 HA ILE A 26 17.648 2.091 -2.255 1.00 0.00 H new ATOM 0 HB ILE A 26 15.774 1.689 0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 26 14.904 3.768 -0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.373 4.296 -1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.973 3.487 1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.002 2.054 1.043 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.221 3.485 0.009 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.589 3.904 -2.897 1.00 0.00 H new ATOM 0 HD12 ILE A 26 15.927 2.757 -3.148 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.434 2.221 -2.341 1.00 0.00 H new ATOM 440 N LEU A 27 17.888 -0.494 -0.221 1.00 0.00 N ATOM 441 CA LEU A 27 18.831 -1.368 0.468 1.00 0.00 C ATOM 442 C LEU A 27 19.600 -2.232 -0.526 1.00 0.00 C ATOM 443 O LEU A 27 20.729 -2.643 -0.262 1.00 0.00 O ATOM 444 CB LEU A 27 18.093 -2.257 1.470 1.00 0.00 C ATOM 445 CG LEU A 27 17.301 -1.530 2.557 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.228 -2.440 3.135 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.231 -1.036 3.655 1.00 0.00 C ATOM 0 H LEU A 27 16.920 -0.816 -0.198 1.00 0.00 H new ATOM 0 HA LEU A 27 19.544 -0.742 1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.408 -2.900 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.822 -2.908 1.953 1.00 0.00 H new ATOM 0 HG LEU A 27 16.812 -0.666 2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.675 -1.905 3.907 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.544 -2.744 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.696 -3.323 3.570 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.650 -0.521 4.420 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.749 -1.885 4.102 1.00 0.00 H new ATOM 0 HD23 LEU A 27 18.962 -0.348 3.230 1.00 0.00 H new ATOM 459 N ASN A 28 18.981 -2.501 -1.671 1.00 0.00 N ATOM 460 CA ASN A 28 19.608 -3.315 -2.706 1.00 0.00 C ATOM 461 C ASN A 28 20.771 -2.569 -3.353 1.00 0.00 C ATOM 462 O ASN A 28 21.693 -3.182 -3.891 1.00 0.00 O ATOM 463 CB ASN A 28 18.581 -3.703 -3.771 1.00 0.00 C ATOM 464 CG ASN A 28 17.882 -5.011 -3.450 1.00 0.00 C ATOM 465 OD1 ASN A 28 16.656 -5.065 -3.356 1.00 0.00 O ATOM 466 ND2 ASN A 28 18.662 -6.072 -3.281 1.00 0.00 N ATOM 0 H ASN A 28 18.046 -2.167 -1.905 1.00 0.00 H new ATOM 0 HA ASN A 28 19.995 -4.220 -2.238 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.839 -2.910 -3.862 1.00 0.00 H new ATOM 0 HB3 ASN A 28 19.078 -3.787 -4.738 1.00 0.00 H new ATOM 0 HD21 ASN A 28 18.249 -6.979 -3.064 1.00 0.00 H new ATOM 0 HD22 ASN A 28 19.674 -5.980 -3.369 1.00 0.00 H new