USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 174 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 1 GLY N :NH3+ 157:sc= 0.715 (180deg=0.405) USER MOD Set 1.2: A 12 ASN : amide:sc= -0.597 X(o=0.12,f=0.37) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.158 USER MOD Single : A 8 ASN : amide:sc= -0.0211 X(o=-0.021,f=-0.032) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.943 -7.851 -2.481 1.00 0.00 N ATOM 2 CA GLY A 1 -1.583 -7.975 -2.979 1.00 0.00 C ATOM 3 C GLY A 1 -0.839 -6.642 -2.879 1.00 0.00 C ATOM 4 O GLY A 1 -0.476 -6.051 -3.895 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.534 -8.600 -2.895 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.943 -7.943 -1.445 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.326 -6.921 -2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.051 -8.736 -2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.601 -8.309 -4.017 1.00 0.00 H new ATOM 7 N ALA A 2 -0.633 -6.207 -1.644 1.00 0.00 N ATOM 8 CA ALA A 2 0.061 -4.955 -1.397 1.00 0.00 C ATOM 9 C ALA A 2 -0.732 -3.805 -2.022 1.00 0.00 C ATOM 10 O ALA A 2 -1.710 -4.035 -2.732 1.00 0.00 O ATOM 11 CB ALA A 2 1.487 -5.045 -1.945 1.00 0.00 C ATOM 0 H ALA A 2 -0.935 -6.700 -0.804 1.00 0.00 H new ATOM 0 HA ALA A 2 0.134 -4.762 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.008 -4.106 -1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.017 -5.858 -1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.453 -5.236 -3.018 1.00 0.00 H new ATOM 17 N TYR A 3 -0.281 -2.593 -1.735 1.00 0.00 N ATOM 18 CA TYR A 3 -0.936 -1.407 -2.260 1.00 0.00 C ATOM 19 C TYR A 3 -0.168 -0.841 -3.457 1.00 0.00 C ATOM 20 O TYR A 3 -0.603 0.130 -4.074 1.00 0.00 O ATOM 21 CB TYR A 3 -0.919 -0.380 -1.127 1.00 0.00 C ATOM 22 CG TYR A 3 0.312 -0.471 -0.222 1.00 0.00 C ATOM 23 CD1 TYR A 3 1.510 0.079 -0.631 1.00 0.00 C ATOM 24 CD2 TYR A 3 0.223 -1.102 1.002 1.00 0.00 C ATOM 25 CE1 TYR A 3 2.668 -0.007 0.221 1.00 0.00 C ATOM 26 CE2 TYR A 3 1.382 -1.187 1.853 1.00 0.00 C ATOM 27 CZ TYR A 3 2.547 -0.636 1.420 1.00 0.00 C ATOM 28 OH TYR A 3 3.641 -0.716 2.224 1.00 0.00 O ATOM 0 H TYR A 3 0.530 -2.407 -1.146 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.946 -1.643 -2.596 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.968 0.621 -1.557 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.814 -0.510 -0.519 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.579 0.573 -1.589 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.715 -1.532 1.322 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.612 0.419 -0.086 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.327 -1.677 2.814 1.00 0.00 H new ATOM 0 HH TYR A 3 3.407 -1.191 3.049 1.00 0.00 H new ATOM 38 N THR A 4 0.960 -1.472 -3.748 1.00 0.00 N ATOM 39 CA THR A 4 1.792 -1.044 -4.859 1.00 0.00 C ATOM 40 C THR A 4 2.526 -2.240 -5.468 1.00 0.00 C ATOM 41 O THR A 4 2.511 -2.429 -6.684 1.00 0.00 O ATOM 42 CB THR A 4 2.731 0.052 -4.352 1.00 0.00 C ATOM 43 OG1 THR A 4 1.895 1.199 -4.231 1.00 0.00 O ATOM 44 CG2 THR A 4 3.774 0.459 -5.395 1.00 0.00 C ATOM 0 H THR A 4 1.317 -2.277 -3.233 1.00 0.00 H new ATOM 0 HA THR A 4 1.190 -0.628 -5.666 1.00 0.00 H new ATOM 0 HB THR A 4 3.236 -0.293 -3.450 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.424 1.957 -3.906 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.414 1.239 -4.984 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.381 -0.407 -5.659 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.270 0.835 -6.286 1.00 0.00 H new ATOM 52 N GLY A 5 3.151 -3.017 -4.596 1.00 0.00 N ATOM 53 CA GLY A 5 3.889 -4.189 -5.032 1.00 0.00 C ATOM 54 C GLY A 5 5.351 -4.114 -4.588 1.00 0.00 C ATOM 55 O GLY A 5 6.098 -5.080 -4.732 1.00 0.00 O ATOM 0 H GLY A 5 3.161 -2.857 -3.589 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.427 -5.087 -4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.839 -4.271 -6.118 1.00 0.00 H new ATOM 59 N LEU A 6 5.715 -2.956 -4.056 1.00 0.00 N ATOM 60 CA LEU A 6 7.075 -2.742 -3.590 1.00 0.00 C ATOM 61 C LEU A 6 7.426 -3.806 -2.549 1.00 0.00 C ATOM 62 O LEU A 6 8.397 -4.542 -2.712 1.00 0.00 O ATOM 63 CB LEU A 6 7.248 -1.307 -3.086 1.00 0.00 C ATOM 64 CG LEU A 6 8.451 -1.058 -2.174 1.00 0.00 C ATOM 65 CD1 LEU A 6 9.765 -1.285 -2.925 1.00 0.00 C ATOM 66 CD2 LEU A 6 8.384 0.336 -1.546 1.00 0.00 C ATOM 0 H LEU A 6 5.092 -2.157 -3.937 1.00 0.00 H new ATOM 0 HA LEU A 6 7.782 -2.855 -4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.329 -0.647 -3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.344 -1.020 -2.549 1.00 0.00 H new ATOM 0 HG LEU A 6 8.417 -1.781 -1.359 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.604 -1.101 -2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.806 -2.313 -3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.822 -0.602 -3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.251 0.487 -0.903 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.381 1.090 -2.333 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.473 0.425 -0.954 1.00 0.00 H new ATOM 78 N PRO A 7 6.594 -3.854 -1.474 1.00 0.00 N ATOM 79 CA PRO A 7 6.807 -4.816 -0.406 1.00 0.00 C ATOM 80 C PRO A 7 6.384 -6.221 -0.840 1.00 0.00 C ATOM 81 O PRO A 7 7.072 -7.198 -0.552 1.00 0.00 O ATOM 82 CB PRO A 7 5.998 -4.288 0.767 1.00 0.00 C ATOM 83 CG PRO A 7 4.997 -3.309 0.175 1.00 0.00 C ATOM 84 CD PRO A 7 5.434 -2.998 -1.247 1.00 0.00 C ATOM 0 HA PRO A 7 7.858 -4.916 -0.135 1.00 0.00 H new ATOM 0 HB2 PRO A 7 5.490 -5.099 1.288 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.642 -3.796 1.496 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.995 -3.737 0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.957 -2.397 0.770 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.639 -3.211 -1.961 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.691 -1.945 -1.361 1.00 0.00 H new ATOM 92 N ASN A 8 5.252 -6.277 -1.527 1.00 0.00 N ATOM 93 CA ASN A 8 4.728 -7.545 -2.005 1.00 0.00 C ATOM 94 C ASN A 8 4.532 -8.490 -0.817 1.00 0.00 C ATOM 95 O ASN A 8 5.321 -9.412 -0.616 1.00 0.00 O ATOM 96 CB ASN A 8 5.700 -8.209 -2.982 1.00 0.00 C ATOM 97 CG ASN A 8 5.066 -9.441 -3.633 1.00 0.00 C ATOM 98 OD1 ASN A 8 5.361 -10.575 -3.295 1.00 0.00 O ATOM 99 ND2 ASN A 8 4.181 -9.155 -4.584 1.00 0.00 N ATOM 0 H ASN A 8 4.683 -5.464 -1.764 1.00 0.00 H new ATOM 0 HA ASN A 8 3.783 -7.351 -2.513 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.991 -7.495 -3.753 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.609 -8.499 -2.456 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.703 -9.908 -5.079 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.980 -8.183 -4.818 1.00 0.00 H new ATOM 106 N LYS A 9 3.475 -8.228 -0.062 1.00 0.00 N ATOM 107 CA LYS A 9 3.166 -9.044 1.100 1.00 0.00 C ATOM 108 C LYS A 9 1.848 -9.785 0.861 1.00 0.00 C ATOM 109 O LYS A 9 1.849 -10.952 0.474 1.00 0.00 O ATOM 110 CB LYS A 9 3.170 -8.191 2.370 1.00 0.00 C ATOM 111 CG LYS A 9 4.601 -7.887 2.820 1.00 0.00 C ATOM 112 CD LYS A 9 4.617 -6.791 3.888 1.00 0.00 C ATOM 113 CE LYS A 9 6.023 -6.607 4.462 1.00 0.00 C ATOM 114 NZ LYS A 9 6.044 -5.490 5.433 1.00 0.00 N ATOM 0 H LYS A 9 2.822 -7.463 -0.232 1.00 0.00 H new ATOM 0 HA LYS A 9 3.936 -9.801 1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.636 -7.258 2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.638 -8.713 3.165 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.062 -8.792 3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.197 -7.574 1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.271 -5.852 3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.924 -7.048 4.689 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.346 -7.527 4.950 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.729 -6.409 3.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.006 -5.379 5.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.756 -4.611 4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.386 -5.694 6.212 1.00 0.00 H new ATOM 127 N LYS A 10 0.755 -9.075 1.102 1.00 0.00 N ATOM 128 CA LYS A 10 -0.566 -9.650 0.918 1.00 0.00 C ATOM 129 C LYS A 10 -1.626 -8.600 1.255 1.00 0.00 C ATOM 130 O LYS A 10 -2.407 -8.201 0.392 1.00 0.00 O ATOM 131 CB LYS A 10 -0.704 -10.944 1.723 1.00 0.00 C ATOM 132 CG LYS A 10 -0.956 -12.139 0.801 1.00 0.00 C ATOM 133 CD LYS A 10 -1.052 -13.439 1.603 1.00 0.00 C ATOM 134 CE LYS A 10 -1.327 -14.630 0.684 1.00 0.00 C ATOM 135 NZ LYS A 10 -1.406 -15.883 1.469 1.00 0.00 N ATOM 0 H LYS A 10 0.758 -8.107 1.423 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.717 -9.932 -0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.202 -11.113 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.525 -10.849 2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.879 -11.983 0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.150 -12.216 0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.123 -13.603 2.149 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.847 -13.356 2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.261 -14.472 0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.537 -14.711 -0.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.593 -16.682 0.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.505 -16.040 1.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.175 -15.809 2.165 1.00 0.00 H new ATOM 148 N PRO A 11 -1.620 -8.170 2.546 1.00 0.00 N ATOM 149 CA PRO A 11 -2.571 -7.174 3.008 1.00 0.00 C ATOM 150 C PRO A 11 -2.192 -5.779 2.506 1.00 0.00 C ATOM 151 O PRO A 11 -1.082 -5.572 2.018 1.00 0.00 O ATOM 152 CB PRO A 11 -2.552 -7.285 4.524 1.00 0.00 C ATOM 153 CG PRO A 11 -1.261 -8.007 4.872 1.00 0.00 C ATOM 154 CD PRO A 11 -0.710 -8.620 3.595 1.00 0.00 C ATOM 0 HA PRO A 11 -3.576 -7.342 2.622 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.586 -6.299 4.988 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.419 -7.838 4.886 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.540 -7.313 5.304 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.445 -8.780 5.618 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.310 -8.287 3.404 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.684 -9.708 3.657 1.00 0.00 H new ATOM 162 N ASN A 12 -3.136 -4.859 2.642 1.00 0.00 N ATOM 163 CA ASN A 12 -2.914 -3.490 2.208 1.00 0.00 C ATOM 164 C ASN A 12 -3.969 -2.582 2.843 1.00 0.00 C ATOM 165 O ASN A 12 -5.042 -2.379 2.277 1.00 0.00 O ATOM 166 CB ASN A 12 -3.039 -3.368 0.688 1.00 0.00 C ATOM 167 CG ASN A 12 -4.205 -4.208 0.163 1.00 0.00 C ATOM 168 OD1 ASN A 12 -5.347 -3.781 0.134 1.00 0.00 O ATOM 169 ND2 ASN A 12 -3.854 -5.423 -0.249 1.00 0.00 N ATOM 0 H ASN A 12 -4.056 -5.035 3.046 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.909 -3.198 2.512 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.187 -2.323 0.415 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.111 -3.692 0.216 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.560 -6.060 -0.617 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.879 -5.717 -0.197 1.00 0.00 H new ATOM 176 N VAL A 13 -3.626 -2.059 4.012 1.00 0.00 N ATOM 177 CA VAL A 13 -4.530 -1.177 4.730 1.00 0.00 C ATOM 178 C VAL A 13 -4.766 0.088 3.903 1.00 0.00 C ATOM 179 O VAL A 13 -5.910 0.462 3.646 1.00 0.00 O ATOM 180 CB VAL A 13 -3.976 -0.884 6.126 1.00 0.00 C ATOM 181 CG1 VAL A 13 -4.579 0.401 6.696 1.00 0.00 C ATOM 182 CG2 VAL A 13 -4.211 -2.066 7.068 1.00 0.00 C ATOM 0 H VAL A 13 -2.735 -2.229 4.479 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.498 -1.657 4.873 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.900 -0.737 6.036 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.169 0.586 7.689 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.337 1.238 6.041 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.662 0.296 6.765 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.808 -1.832 8.053 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.281 -2.259 7.150 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.712 -2.951 6.673 1.00 0.00 H new ATOM 192 N PRO A 14 -3.637 0.729 3.498 1.00 0.00 N ATOM 193 CA PRO A 14 -3.710 1.945 2.705 1.00 0.00 C ATOM 194 C PRO A 14 -4.093 1.633 1.257 1.00 0.00 C ATOM 195 O PRO A 14 -3.931 0.503 0.799 1.00 0.00 O ATOM 196 CB PRO A 14 -2.335 2.580 2.832 1.00 0.00 C ATOM 197 CG PRO A 14 -1.406 1.473 3.304 1.00 0.00 C ATOM 198 CD PRO A 14 -2.266 0.316 3.784 1.00 0.00 C ATOM 0 HA PRO A 14 -4.484 2.629 3.054 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.003 2.987 1.877 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.351 3.406 3.543 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.752 1.152 2.493 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.764 1.831 4.109 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.014 -0.608 3.263 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.122 0.131 4.848 1.00 0.00 H new ATOM 206 N THR A 15 -4.593 2.654 0.578 1.00 0.00 N ATOM 207 CA THR A 15 -5.000 2.503 -0.809 1.00 0.00 C ATOM 208 C THR A 15 -3.808 2.726 -1.742 1.00 0.00 C ATOM 209 O THR A 15 -3.771 2.188 -2.847 1.00 0.00 O ATOM 210 CB THR A 15 -6.163 3.463 -1.068 1.00 0.00 C ATOM 211 OG1 THR A 15 -6.748 2.983 -2.275 1.00 0.00 O ATOM 212 CG2 THR A 15 -5.689 4.875 -1.419 1.00 0.00 C ATOM 0 H THR A 15 -4.726 3.590 0.962 1.00 0.00 H new ATOM 0 HA THR A 15 -5.346 1.489 -1.012 1.00 0.00 H new ATOM 0 HB THR A 15 -6.803 3.503 -0.187 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.512 3.548 -2.516 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.553 5.516 -1.593 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.100 5.276 -0.595 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.076 4.840 -2.320 1.00 0.00 H new ATOM 220 N ILE A 16 -2.863 3.521 -1.262 1.00 0.00 N ATOM 221 CA ILE A 16 -1.673 3.823 -2.040 1.00 0.00 C ATOM 222 C ILE A 16 -0.606 4.419 -1.120 1.00 0.00 C ATOM 223 O ILE A 16 -0.915 5.231 -0.250 1.00 0.00 O ATOM 224 CB ILE A 16 -2.024 4.714 -3.233 1.00 0.00 C ATOM 225 CG1 ILE A 16 -0.947 4.629 -4.316 1.00 0.00 C ATOM 226 CG2 ILE A 16 -2.276 6.155 -2.786 1.00 0.00 C ATOM 227 CD1 ILE A 16 -1.334 3.619 -5.398 1.00 0.00 C ATOM 0 H ILE A 16 -2.897 3.965 -0.344 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.255 2.911 -2.466 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.952 4.347 -3.672 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.801 5.611 -4.766 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.003 4.340 -3.867 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.523 6.767 -3.653 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.105 6.177 -2.078 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.380 6.550 -2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.551 3.579 -6.155 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.456 2.633 -4.949 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.272 3.924 -5.862 1.00 0.00 H new ATOM 239 N ARG A 17 0.628 3.992 -1.344 1.00 0.00 N ATOM 240 CA ARG A 17 1.743 4.474 -0.547 1.00 0.00 C ATOM 241 C ARG A 17 1.939 5.976 -0.761 1.00 0.00 C ATOM 242 O ARG A 17 2.537 6.653 0.074 1.00 0.00 O ATOM 243 CB ARG A 17 3.037 3.741 -0.908 1.00 0.00 C ATOM 244 CG ARG A 17 3.639 4.297 -2.200 1.00 0.00 C ATOM 245 CD ARG A 17 4.832 3.454 -2.656 1.00 0.00 C ATOM 246 NE ARG A 17 5.381 3.996 -3.919 1.00 0.00 N ATOM 247 CZ ARG A 17 6.343 3.390 -4.647 1.00 0.00 C ATOM 248 NH1 ARG A 17 6.870 2.215 -4.243 1.00 0.00 N ATOM 249 NH2 ARG A 17 6.760 3.964 -5.761 1.00 0.00 N ATOM 0 H ARG A 17 0.880 3.317 -2.066 1.00 0.00 H new ATOM 0 HA ARG A 17 1.509 4.280 0.500 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.756 3.842 -0.095 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.836 2.676 -1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.880 4.312 -2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.956 5.328 -2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.603 3.453 -1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.523 2.419 -2.799 1.00 0.00 H new ATOM 0 HE ARG A 17 5.010 4.882 -4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.542 1.778 -3.382 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.596 1.764 -4.799 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.356 4.852 -6.059 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.486 3.520 -6.323 1.00 0.00 H new ATOM 262 N THR A 18 1.425 6.453 -1.885 1.00 0.00 N ATOM 263 CA THR A 18 1.536 7.863 -2.220 1.00 0.00 C ATOM 264 C THR A 18 0.809 8.717 -1.179 1.00 0.00 C ATOM 265 O THR A 18 1.124 9.894 -1.006 1.00 0.00 O ATOM 266 CB THR A 18 1.005 8.055 -3.642 1.00 0.00 C ATOM 267 OG1 THR A 18 1.819 7.196 -4.435 1.00 0.00 O ATOM 268 CG2 THR A 18 1.293 9.454 -4.191 1.00 0.00 C ATOM 0 H THR A 18 0.930 5.888 -2.576 1.00 0.00 H new ATOM 0 HA THR A 18 2.574 8.194 -2.198 1.00 0.00 H new ATOM 0 HB THR A 18 -0.070 7.875 -3.656 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.542 7.257 -5.373 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.895 9.537 -5.202 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.819 10.200 -3.553 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.370 9.623 -4.209 1.00 0.00 H new ATOM 276 N ALA A 19 -0.151 8.092 -0.513 1.00 0.00 N ATOM 277 CA ALA A 19 -0.925 8.780 0.506 1.00 0.00 C ATOM 278 C ALA A 19 -0.022 9.097 1.699 1.00 0.00 C ATOM 279 O ALA A 19 -0.077 10.196 2.249 1.00 0.00 O ATOM 280 CB ALA A 19 -2.130 7.922 0.898 1.00 0.00 C ATOM 0 H ALA A 19 -0.410 7.116 -0.659 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.309 9.726 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.711 8.438 1.663 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.755 7.750 0.022 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.784 6.965 1.289 1.00 0.00 H new ATOM 286 N LYS A 20 0.788 8.115 2.065 1.00 0.00 N ATOM 287 CA LYS A 20 1.702 8.275 3.184 1.00 0.00 C ATOM 288 C LYS A 20 2.733 9.353 2.843 1.00 0.00 C ATOM 289 O LYS A 20 3.133 10.130 3.709 1.00 0.00 O ATOM 290 CB LYS A 20 2.322 6.930 3.566 1.00 0.00 C ATOM 291 CG LYS A 20 1.325 6.067 4.342 1.00 0.00 C ATOM 292 CD LYS A 20 1.896 4.673 4.606 1.00 0.00 C ATOM 293 CE LYS A 20 1.019 3.899 5.593 1.00 0.00 C ATOM 294 NZ LYS A 20 1.521 2.517 5.759 1.00 0.00 N ATOM 0 H LYS A 20 0.831 7.205 1.606 1.00 0.00 H new ATOM 0 HA LYS A 20 1.165 8.615 4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.641 6.404 2.666 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.213 7.095 4.171 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.081 6.549 5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.396 5.983 3.778 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.968 4.122 3.668 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.907 4.760 5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.011 4.407 6.557 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.010 3.878 5.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.915 2.006 6.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.506 2.030 4.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.495 2.543 6.122 1.00 0.00 H new ATOM 307 N VAL A 21 3.134 9.366 1.581 1.00 0.00 N ATOM 308 CA VAL A 21 4.110 10.336 1.115 1.00 0.00 C ATOM 309 C VAL A 21 3.490 11.734 1.147 1.00 0.00 C ATOM 310 O VAL A 21 4.144 12.699 1.538 1.00 0.00 O ATOM 311 CB VAL A 21 4.621 9.941 -0.272 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.403 11.087 -0.915 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.470 8.669 -0.201 1.00 0.00 C ATOM 0 H VAL A 21 2.801 8.720 0.866 1.00 0.00 H new ATOM 0 HA VAL A 21 4.978 10.350 1.775 1.00 0.00 H new ATOM 0 HB VAL A 21 3.756 9.732 -0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.755 10.780 -1.900 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.755 11.958 -1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.257 11.342 -0.288 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.821 8.410 -1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.326 8.839 0.452 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.868 7.851 0.196 1.00 0.00 H new ATOM 323 N GLN A 22 2.233 11.799 0.731 1.00 0.00 N ATOM 324 CA GLN A 22 1.517 13.063 0.707 1.00 0.00 C ATOM 325 C GLN A 22 1.271 13.561 2.133 1.00 0.00 C ATOM 326 O GLN A 22 1.357 14.758 2.399 1.00 0.00 O ATOM 327 CB GLN A 22 0.201 12.933 -0.062 1.00 0.00 C ATOM 328 CG GLN A 22 -0.470 14.297 -0.236 1.00 0.00 C ATOM 329 CD GLN A 22 -1.718 14.186 -1.113 1.00 0.00 C ATOM 330 OE1 GLN A 22 -2.843 14.199 -0.641 1.00 0.00 O ATOM 331 NE2 GLN A 22 -1.458 14.077 -2.413 1.00 0.00 N ATOM 0 H GLN A 22 1.693 10.997 0.408 1.00 0.00 H new ATOM 0 HA GLN A 22 2.133 13.797 0.187 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.389 12.489 -1.040 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.470 12.259 0.470 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.742 14.700 0.740 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.234 14.998 -0.686 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.492 14.073 -2.741 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.224 13.998 -3.081 1.00 0.00 H new TER 340 GLN A 22