USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 176 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 TYR N :NH3+ 145:sc= 0.0013 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-2.6!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 92:sc= 0.844 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -18.757 -4.225 2.655 1.00 0.00 N ATOM 2 CA TYR A 1 -17.540 -3.373 2.525 1.00 0.00 C ATOM 3 C TYR A 1 -16.699 -3.943 1.351 1.00 0.00 C ATOM 4 O TYR A 1 -16.137 -5.040 1.452 1.00 0.00 O ATOM 5 CB TYR A 1 -16.710 -3.342 3.844 1.00 0.00 C ATOM 6 CG TYR A 1 -17.358 -2.578 5.015 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.251 -1.185 5.095 1.00 0.00 C ATOM 8 CD2 TYR A 1 -18.073 -3.268 6.000 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.856 -0.493 6.142 1.00 0.00 C ATOM 10 CE2 TYR A 1 -18.678 -2.574 7.046 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.569 -1.187 7.118 1.00 0.00 C ATOM 12 OH TYR A 1 -19.165 -0.504 8.148 1.00 0.00 O ATOM 0 H1 TYR A 1 -19.018 -4.307 3.658 1.00 0.00 H new ATOM 0 H2 TYR A 1 -19.542 -3.792 2.127 1.00 0.00 H new ATOM 0 H3 TYR A 1 -18.561 -5.171 2.270 1.00 0.00 H new ATOM 0 HA TYR A 1 -17.830 -2.341 2.326 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -16.524 -4.368 4.161 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -15.740 -2.893 3.632 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.697 -0.644 4.342 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -18.156 -4.344 5.949 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.772 0.582 6.197 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -19.232 -3.112 7.801 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.622 -1.138 8.739 1.00 0.00 H new ATOM 22 N ASP A 2 -16.625 -3.185 0.239 1.00 0.00 N ATOM 23 CA ASP A 2 -15.850 -3.583 -0.965 1.00 0.00 C ATOM 24 C ASP A 2 -15.248 -2.288 -1.582 1.00 0.00 C ATOM 25 O ASP A 2 -15.961 -1.497 -2.210 1.00 0.00 O ATOM 26 CB ASP A 2 -16.760 -4.376 -1.947 1.00 0.00 C ATOM 27 CG ASP A 2 -16.020 -4.996 -3.140 1.00 0.00 C ATOM 28 OD1 ASP A 2 -15.960 -4.466 -4.249 1.00 0.00 O ATOM 29 OD2 ASP A 2 -15.436 -6.196 -2.823 1.00 0.00 O ATOM 0 H ASP A 2 -17.095 -2.285 0.145 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.030 -4.257 -0.717 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.263 -5.170 -1.395 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -17.535 -3.709 -2.323 1.00 0.00 H new ATOM 35 N ASN A 3 -13.932 -2.083 -1.381 1.00 0.00 N ATOM 36 CA ASN A 3 -13.187 -0.934 -1.929 1.00 0.00 C ATOM 37 C ASN A 3 -11.702 -1.382 -1.905 1.00 0.00 C ATOM 38 O ASN A 3 -11.074 -1.439 -0.840 1.00 0.00 O ATOM 39 CB ASN A 3 -13.450 0.381 -1.136 1.00 0.00 C ATOM 40 CG ASN A 3 -12.768 1.637 -1.713 1.00 0.00 C ATOM 41 OD1 ASN A 3 -11.706 2.053 -1.255 1.00 0.00 O ATOM 42 ND2 ASN A 3 -13.358 2.262 -2.721 1.00 0.00 N ATOM 0 H ASN A 3 -13.352 -2.715 -0.829 1.00 0.00 H new ATOM 0 HA ASN A 3 -13.507 -0.682 -2.940 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -14.525 0.555 -1.097 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -13.112 0.242 -0.109 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -12.931 3.096 -3.124 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.239 1.909 -3.094 1.00 0.00 H new ATOM 49 N ILE A 4 -11.149 -1.682 -3.096 1.00 0.00 N ATOM 50 CA ILE A 4 -9.719 -2.088 -3.265 1.00 0.00 C ATOM 51 C ILE A 4 -8.627 -1.058 -2.779 1.00 0.00 C ATOM 52 O ILE A 4 -7.511 -1.468 -2.451 1.00 0.00 O ATOM 53 CB ILE A 4 -9.495 -2.616 -4.728 1.00 0.00 C ATOM 54 CG1 ILE A 4 -8.201 -3.476 -4.861 1.00 0.00 C ATOM 55 CG2 ILE A 4 -9.542 -1.494 -5.794 1.00 0.00 C ATOM 56 CD1 ILE A 4 -8.113 -4.353 -6.121 1.00 0.00 C ATOM 0 H ILE A 4 -11.670 -1.653 -3.973 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.551 -2.902 -2.559 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.342 -3.272 -4.931 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.339 -2.809 -4.844 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.123 -4.120 -3.985 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.380 -1.924 -6.782 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.516 -1.006 -5.766 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.763 -0.761 -5.585 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.175 -4.908 -6.113 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.949 -5.053 -6.136 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.153 -3.721 -7.008 1.00 0.00 H new ATOM 68 N LEU A 5 -8.960 0.249 -2.728 1.00 0.00 N ATOM 69 CA LEU A 5 -8.047 1.334 -2.297 1.00 0.00 C ATOM 70 C LEU A 5 -7.719 1.415 -0.774 1.00 0.00 C ATOM 71 O LEU A 5 -6.645 1.927 -0.450 1.00 0.00 O ATOM 72 CB LEU A 5 -8.595 2.687 -2.861 1.00 0.00 C ATOM 73 CG LEU A 5 -7.649 3.924 -2.810 1.00 0.00 C ATOM 74 CD1 LEU A 5 -6.356 3.746 -3.633 1.00 0.00 C ATOM 75 CD2 LEU A 5 -8.392 5.194 -3.271 1.00 0.00 C ATOM 0 H LEU A 5 -9.886 0.588 -2.989 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.070 1.096 -2.717 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.883 2.526 -3.900 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.504 2.936 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.347 4.027 -1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.746 4.646 -3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.796 2.892 -3.251 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.611 3.574 -4.679 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.715 6.047 -3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.742 5.059 -4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -9.245 5.374 -2.616 1.00 0.00 H new ATOM 87 N VAL A 6 -8.576 0.932 0.157 1.00 0.00 N ATOM 88 CA VAL A 6 -8.280 0.948 1.631 1.00 0.00 C ATOM 89 C VAL A 6 -7.004 0.101 1.965 1.00 0.00 C ATOM 90 O VAL A 6 -6.092 0.614 2.620 1.00 0.00 O ATOM 91 CB VAL A 6 -9.532 0.602 2.523 1.00 0.00 C ATOM 92 CG1 VAL A 6 -9.271 0.854 4.028 1.00 0.00 C ATOM 93 CG2 VAL A 6 -10.811 1.363 2.123 1.00 0.00 C ATOM 0 H VAL A 6 -9.481 0.524 -0.075 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.043 1.977 1.900 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.694 -0.461 2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.164 0.600 4.600 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.438 0.235 4.362 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.027 1.905 4.184 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -11.629 1.072 2.782 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -10.639 2.436 2.211 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -11.072 1.120 1.093 1.00 0.00 H new ATOM 103 N LYS A 7 -6.944 -1.160 1.496 1.00 0.00 N ATOM 104 CA LYS A 7 -5.766 -2.050 1.697 1.00 0.00 C ATOM 105 C LYS A 7 -4.553 -1.750 0.757 1.00 0.00 C ATOM 106 O LYS A 7 -3.420 -1.743 1.245 1.00 0.00 O ATOM 107 CB LYS A 7 -6.169 -3.552 1.705 1.00 0.00 C ATOM 108 CG LYS A 7 -6.821 -4.127 0.427 1.00 0.00 C ATOM 109 CD LYS A 7 -7.147 -5.629 0.535 1.00 0.00 C ATOM 110 CE LYS A 7 -7.837 -6.175 -0.728 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.137 -7.613 -0.600 1.00 0.00 N ATOM 0 H LYS A 7 -7.701 -1.596 0.970 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.393 -1.809 2.692 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.275 -4.138 1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.859 -3.710 2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.738 -3.577 0.216 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.152 -3.967 -0.418 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.226 -6.185 0.711 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.791 -5.796 1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.760 -5.624 -0.907 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.196 -6.012 -1.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.601 -7.949 -1.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.253 -8.140 -0.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.769 -7.765 0.212 1.00 0.00 H new ATOM 124 N MET A 8 -4.766 -1.486 -0.551 1.00 0.00 N ATOM 125 CA MET A 8 -3.676 -1.192 -1.519 1.00 0.00 C ATOM 126 C MET A 8 -2.963 0.190 -1.389 1.00 0.00 C ATOM 127 O MET A 8 -1.827 0.292 -1.863 1.00 0.00 O ATOM 128 CB MET A 8 -4.107 -1.482 -2.973 1.00 0.00 C ATOM 129 CG MET A 8 -4.556 -2.918 -3.317 1.00 0.00 C ATOM 130 SD MET A 8 -3.561 -4.163 -2.464 1.00 0.00 S ATOM 131 CE MET A 8 -4.237 -5.678 -3.171 1.00 0.00 C ATOM 0 H MET A 8 -5.696 -1.470 -0.969 1.00 0.00 H new ATOM 0 HA MET A 8 -2.896 -1.895 -1.227 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.926 -0.807 -3.221 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.273 -1.226 -3.627 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.604 -3.044 -3.046 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.484 -3.072 -4.394 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.724 -6.540 -2.743 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.302 -5.741 -2.946 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.094 -5.671 -4.252 1.00 0.00 H new ATOM 141 N PHE A 9 -3.570 1.235 -0.775 1.00 0.00 N ATOM 142 CA PHE A 9 -2.905 2.557 -0.583 1.00 0.00 C ATOM 143 C PHE A 9 -1.726 2.443 0.432 1.00 0.00 C ATOM 144 O PHE A 9 -0.592 2.750 0.063 1.00 0.00 O ATOM 145 CB PHE A 9 -3.952 3.651 -0.226 1.00 0.00 C ATOM 146 CG PHE A 9 -3.399 5.088 -0.155 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.252 5.848 -1.321 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.017 5.638 1.075 1.00 0.00 C ATOM 149 CE1 PHE A 9 -2.729 7.138 -1.257 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.495 6.927 1.136 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.353 7.677 -0.029 1.00 0.00 C ATOM 0 H PHE A 9 -4.519 1.193 -0.403 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.452 2.876 -1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.751 3.622 -0.967 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.400 3.403 0.736 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.545 5.433 -2.274 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.128 5.060 1.980 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.615 7.720 -2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.200 7.346 2.087 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.951 8.678 0.020 1.00 0.00 H new ATOM 161 N LYS A 10 -1.994 1.982 1.670 1.00 0.00 N ATOM 162 CA LYS A 10 -0.938 1.785 2.713 1.00 0.00 C ATOM 163 C LYS A 10 0.086 0.646 2.419 1.00 0.00 C ATOM 164 O LYS A 10 1.252 0.803 2.793 1.00 0.00 O ATOM 165 CB LYS A 10 -1.553 1.572 4.142 1.00 0.00 C ATOM 166 CG LYS A 10 -2.375 2.758 4.705 1.00 0.00 C ATOM 167 CD LYS A 10 -3.078 2.414 6.036 1.00 0.00 C ATOM 168 CE LYS A 10 -3.936 3.548 6.633 1.00 0.00 C ATOM 169 NZ LYS A 10 -3.136 4.671 7.160 1.00 0.00 N ATOM 0 H LYS A 10 -2.933 1.735 1.984 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.378 2.719 2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.194 0.691 4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.742 1.354 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.716 3.613 4.857 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.122 3.058 3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.713 1.542 5.879 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.321 2.129 6.766 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.614 3.923 5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.553 3.143 7.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.771 5.398 7.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.507 4.326 7.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.566 5.081 6.393 1.00 0.00 H new ATOM 182 N THR A 11 -0.309 -0.473 1.769 1.00 0.00 N ATOM 183 CA THR A 11 0.614 -1.584 1.405 1.00 0.00 C ATOM 184 C THR A 11 1.712 -1.113 0.395 1.00 0.00 C ATOM 185 O THR A 11 2.904 -1.257 0.677 1.00 0.00 O ATOM 186 CB THR A 11 -0.208 -2.827 0.942 1.00 0.00 C ATOM 187 OG1 THR A 11 -1.100 -3.236 1.976 1.00 0.00 O ATOM 188 CG2 THR A 11 0.640 -4.058 0.587 1.00 0.00 C ATOM 0 H THR A 11 -1.274 -0.635 1.481 1.00 0.00 H new ATOM 0 HA THR A 11 1.175 -1.900 2.285 1.00 0.00 H new ATOM 0 HB THR A 11 -0.724 -2.495 0.041 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.965 -2.791 1.857 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.014 -4.873 0.276 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.321 -3.808 -0.227 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.216 -4.367 1.459 1.00 0.00 H new ATOM 196 N ASN A 12 1.293 -0.535 -0.745 1.00 0.00 N ATOM 197 CA ASN A 12 2.199 0.009 -1.785 1.00 0.00 C ATOM 198 C ASN A 12 3.023 1.266 -1.337 1.00 0.00 C ATOM 199 O ASN A 12 4.215 1.327 -1.651 1.00 0.00 O ATOM 200 CB ASN A 12 1.342 0.273 -3.062 1.00 0.00 C ATOM 201 CG ASN A 12 2.162 0.488 -4.351 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.701 -0.455 -4.929 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.272 1.720 -4.824 1.00 0.00 N ATOM 0 H ASN A 12 0.305 -0.429 -0.977 1.00 0.00 H new ATOM 0 HA ASN A 12 2.975 -0.729 -1.991 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.668 -0.570 -3.212 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.720 1.152 -2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.807 1.894 -5.675 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.821 2.495 -4.338 1.00 0.00 H new ATOM 210 N GLU A 13 2.415 2.245 -0.623 1.00 0.00 N ATOM 211 CA GLU A 13 3.104 3.474 -0.152 1.00 0.00 C ATOM 212 C GLU A 13 4.233 3.216 0.892 1.00 0.00 C ATOM 213 O GLU A 13 5.358 3.676 0.686 1.00 0.00 O ATOM 214 CB GLU A 13 2.030 4.495 0.318 1.00 0.00 C ATOM 215 CG GLU A 13 2.546 5.922 0.599 1.00 0.00 C ATOM 216 CD GLU A 13 1.412 6.888 0.955 1.00 0.00 C ATOM 217 OE1 GLU A 13 0.947 7.002 2.088 1.00 0.00 O ATOM 218 OE2 GLU A 13 0.979 7.603 -0.133 1.00 0.00 O ATOM 0 H GLU A 13 1.431 2.205 -0.357 1.00 0.00 H new ATOM 0 HA GLU A 13 3.654 3.903 -0.989 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.251 4.552 -0.443 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.562 4.112 1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.265 5.892 1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.076 6.294 -0.278 1.00 0.00 H new ATOM 226 N ASN A 14 3.931 2.476 1.976 1.00 0.00 N ATOM 227 CA ASN A 14 4.915 2.109 3.033 1.00 0.00 C ATOM 228 C ASN A 14 6.100 1.218 2.544 1.00 0.00 C ATOM 229 O ASN A 14 7.254 1.517 2.865 1.00 0.00 O ATOM 230 CB ASN A 14 4.211 1.475 4.268 1.00 0.00 C ATOM 231 CG ASN A 14 3.231 2.377 5.057 1.00 0.00 C ATOM 232 OD1 ASN A 14 3.312 3.606 5.048 1.00 0.00 O ATOM 233 ND2 ASN A 14 2.296 1.776 5.776 1.00 0.00 N ATOM 0 H ASN A 14 2.995 2.110 2.151 1.00 0.00 H new ATOM 0 HA ASN A 14 5.371 3.054 3.329 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.665 0.594 3.931 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.982 1.128 4.956 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.639 2.331 6.325 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.232 0.758 5.781 1.00 0.00 H new ATOM 240 N ASN A 15 5.811 0.150 1.772 1.00 0.00 N ATOM 241 CA ASN A 15 6.833 -0.762 1.194 1.00 0.00 C ATOM 242 C ASN A 15 7.812 -0.089 0.176 1.00 0.00 C ATOM 243 O ASN A 15 9.002 -0.414 0.196 1.00 0.00 O ATOM 244 CB ASN A 15 6.106 -2.005 0.591 1.00 0.00 C ATOM 245 CG ASN A 15 7.025 -3.194 0.244 1.00 0.00 C ATOM 246 OD1 ASN A 15 7.491 -3.333 -0.887 1.00 0.00 O ATOM 247 ND2 ASN A 15 7.307 -4.067 1.201 1.00 0.00 N ATOM 0 H ASN A 15 4.856 -0.110 1.527 1.00 0.00 H new ATOM 0 HA ASN A 15 7.493 -1.071 2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.350 -2.344 1.300 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.580 -1.696 -0.312 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.915 -4.862 1.003 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.916 -3.944 2.135 1.00 0.00 H new ATOM 254 N ASP A 16 7.315 0.814 -0.700 1.00 0.00 N ATOM 255 CA ASP A 16 8.137 1.559 -1.682 1.00 0.00 C ATOM 256 C ASP A 16 8.558 2.968 -1.131 1.00 0.00 C ATOM 257 O ASP A 16 8.379 4.002 -1.782 1.00 0.00 O ATOM 258 CB ASP A 16 7.358 1.576 -3.029 1.00 0.00 C ATOM 259 CG ASP A 16 8.190 1.990 -4.252 1.00 0.00 C ATOM 260 OD1 ASP A 16 8.205 3.134 -4.707 1.00 0.00 O ATOM 261 OD2 ASP A 16 8.909 0.943 -4.769 1.00 0.00 O ATOM 0 H ASP A 16 6.323 1.048 -0.746 1.00 0.00 H new ATOM 0 HA ASP A 16 9.093 1.067 -1.862 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.947 0.582 -3.207 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.513 2.258 -2.935 1.00 0.00 H new ATOM 267 N LYS A 17 9.155 2.968 0.075 1.00 0.00 N ATOM 268 CA LYS A 17 9.676 4.159 0.776 1.00 0.00 C ATOM 269 C LYS A 17 10.933 3.733 1.586 1.00 0.00 C ATOM 270 O LYS A 17 12.045 4.145 1.241 1.00 0.00 O ATOM 271 CB LYS A 17 8.574 4.893 1.607 1.00 0.00 C ATOM 272 CG LYS A 17 8.565 6.429 1.465 1.00 0.00 C ATOM 273 CD LYS A 17 8.061 6.900 0.084 1.00 0.00 C ATOM 274 CE LYS A 17 7.941 8.431 -0.019 1.00 0.00 C ATOM 275 NZ LYS A 17 7.462 8.845 -1.349 1.00 0.00 N ATOM 0 H LYS A 17 9.293 2.109 0.608 1.00 0.00 H new ATOM 0 HA LYS A 17 9.986 4.918 0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.599 4.510 1.307 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.706 4.641 2.659 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.933 6.857 2.243 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.573 6.810 1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.742 6.541 -0.688 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.088 6.450 -0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.256 8.796 0.746 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.911 8.887 0.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.392 9.882 -1.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.130 8.517 -2.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.526 8.429 -1.526 1.00 0.00 H new ATOM 288 N SER A 18 10.756 2.905 2.640 1.00 0.00 N ATOM 289 CA SER A 18 11.881 2.379 3.470 1.00 0.00 C ATOM 290 C SER A 18 12.716 1.289 2.723 1.00 0.00 C ATOM 291 O SER A 18 13.940 1.428 2.633 1.00 0.00 O ATOM 292 CB SER A 18 11.365 1.884 4.856 1.00 0.00 C ATOM 293 OG SER A 18 12.463 1.620 5.721 1.00 0.00 O ATOM 0 H SER A 18 9.838 2.580 2.944 1.00 0.00 H new ATOM 0 HA SER A 18 12.567 3.206 3.651 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.715 2.637 5.301 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.767 0.982 4.729 1.00 0.00 H new ATOM 0 HG SER A 18 12.129 1.311 6.589 1.00 0.00 H new ATOM 299 N GLU A 19 12.065 0.229 2.203 1.00 0.00 N ATOM 300 CA GLU A 19 12.724 -0.851 1.429 1.00 0.00 C ATOM 301 C GLU A 19 12.425 -0.604 -0.084 1.00 0.00 C ATOM 302 O GLU A 19 11.611 -1.296 -0.704 1.00 0.00 O ATOM 303 CB GLU A 19 12.230 -2.217 1.991 1.00 0.00 C ATOM 304 CG GLU A 19 12.964 -3.451 1.448 1.00 0.00 C ATOM 305 CD GLU A 19 14.405 -3.617 1.944 1.00 0.00 C ATOM 306 OE1 GLU A 19 14.695 -4.122 3.028 1.00 0.00 O ATOM 307 OE2 GLU A 19 15.323 -3.140 1.044 1.00 0.00 O ATOM 0 H GLU A 19 11.059 0.094 2.307 1.00 0.00 H new ATOM 0 HA GLU A 19 13.810 -0.862 1.527 1.00 0.00 H new ATOM 0 HB2 GLU A 19 12.330 -2.203 3.076 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.168 -2.320 1.770 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.397 -4.341 1.720 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.974 -3.400 0.359 1.00 0.00 H new ATOM 315 N LEU A 20 13.114 0.402 -0.656 1.00 0.00 N ATOM 316 CA LEU A 20 12.971 0.796 -2.088 1.00 0.00 C ATOM 317 C LEU A 20 14.280 0.391 -2.858 1.00 0.00 C ATOM 318 O LEU A 20 15.015 1.265 -3.333 1.00 0.00 O ATOM 319 CB LEU A 20 12.632 2.333 -2.138 1.00 0.00 C ATOM 320 CG LEU A 20 11.818 2.826 -3.368 1.00 0.00 C ATOM 321 CD1 LEU A 20 11.503 4.330 -3.239 1.00 0.00 C ATOM 322 CD2 LEU A 20 12.463 2.556 -4.742 1.00 0.00 C ATOM 0 H LEU A 20 13.789 0.971 -0.145 1.00 0.00 H new ATOM 0 HA LEU A 20 12.155 0.276 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.076 2.589 -1.236 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.568 2.890 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 20 10.906 2.229 -3.347 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.933 4.658 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.919 4.503 -2.335 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.434 4.893 -3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.814 2.939 -5.530 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.431 3.055 -4.794 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.601 1.483 -4.875 1.00 0.00 H new ATOM 334 N ILE A 21 14.586 -0.925 -2.997 1.00 0.00 N ATOM 335 CA ILE A 21 15.781 -1.409 -3.748 1.00 0.00 C ATOM 336 C ILE A 21 15.471 -2.860 -4.226 1.00 0.00 C ATOM 337 O ILE A 21 15.249 -3.780 -3.437 1.00 0.00 O ATOM 338 CB ILE A 21 17.134 -1.240 -2.957 1.00 0.00 C ATOM 339 CG1 ILE A 21 18.367 -1.518 -3.866 1.00 0.00 C ATOM 340 CG2 ILE A 21 17.214 -2.039 -1.628 1.00 0.00 C ATOM 341 CD1 ILE A 21 19.717 -1.008 -3.335 1.00 0.00 C ATOM 0 H ILE A 21 14.021 -1.675 -2.598 1.00 0.00 H new ATOM 0 HA ILE A 21 15.958 -0.784 -4.623 1.00 0.00 H new ATOM 0 HB ILE A 21 17.153 -0.192 -2.656 1.00 0.00 H new ATOM 0 HG12 ILE A 21 18.443 -2.594 -4.024 1.00 0.00 H new ATOM 0 HG13 ILE A 21 18.186 -1.064 -4.840 1.00 0.00 H new ATOM 0 HG21 ILE A 21 18.179 -1.861 -1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 21 16.417 -1.714 -0.960 1.00 0.00 H new ATOM 0 HG23 ILE A 21 17.102 -3.103 -1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 21 20.505 -1.255 -4.047 1.00 0.00 H new ATOM 0 HD12 ILE A 21 19.672 0.073 -3.205 1.00 0.00 H new ATOM 0 HD13 ILE A 21 19.933 -1.480 -2.376 1.00 0.00 H new TER 353 ILE A 21