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+ 155:sc= 0.00594 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) 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 88:sc= 0.658 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.0307 X(o=0.031,f=0) 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 -19.045 -5.602 2.201 1.00 0.00 N ATOM 2 CA TYR A 1 -18.188 -4.400 2.438 1.00 0.00 C ATOM 3 C TYR A 1 -16.674 -4.736 2.284 1.00 0.00 C ATOM 4 O TYR A 1 -16.076 -5.356 3.170 1.00 0.00 O ATOM 5 CB TYR A 1 -18.458 -3.611 3.760 1.00 0.00 C ATOM 6 CG TYR A 1 -19.892 -3.078 3.942 1.00 0.00 C ATOM 7 CD1 TYR A 1 -20.304 -1.912 3.285 1.00 0.00 C ATOM 8 CD2 TYR A 1 -20.796 -3.751 4.772 1.00 0.00 C ATOM 9 CE1 TYR A 1 -21.601 -1.432 3.452 1.00 0.00 C ATOM 10 CE2 TYR A 1 -22.092 -3.269 4.938 1.00 0.00 C ATOM 11 CZ TYR A 1 -22.495 -2.110 4.278 1.00 0.00 C ATOM 12 OH TYR A 1 -23.772 -1.636 4.442 1.00 0.00 O ATOM 0 H1 TYR A 1 -19.951 -5.486 2.699 1.00 0.00 H new ATOM 0 H2 TYR A 1 -19.222 -5.707 1.181 1.00 0.00 H new ATOM 0 H3 TYR A 1 -18.560 -6.450 2.557 1.00 0.00 H new ATOM 0 HA TYR A 1 -18.490 -3.710 1.650 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -18.222 -4.260 4.603 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -17.769 -2.768 3.805 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -19.613 -1.382 2.646 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -20.487 -4.649 5.286 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -21.914 -0.534 2.941 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -22.785 -3.794 5.579 1.00 0.00 H new ATOM 0 HH TYR A 1 -24.265 -2.227 5.049 1.00 0.00 H new ATOM 22 N ASP A 2 -16.072 -4.320 1.153 1.00 0.00 N ATOM 23 CA ASP A 2 -14.628 -4.539 0.871 1.00 0.00 C ATOM 24 C ASP A 2 -14.103 -3.351 0.015 1.00 0.00 C ATOM 25 O ASP A 2 -14.694 -2.988 -1.010 1.00 0.00 O ATOM 26 CB ASP A 2 -14.409 -5.906 0.161 1.00 0.00 C ATOM 27 CG ASP A 2 -12.935 -6.319 0.001 1.00 0.00 C ATOM 28 OD1 ASP A 2 -12.307 -6.934 0.862 1.00 0.00 O ATOM 29 OD2 ASP A 2 -12.409 -5.917 -1.201 1.00 0.00 O ATOM 0 H ASP A 2 -16.564 -3.825 0.409 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.066 -4.576 1.804 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.930 -6.680 0.724 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -14.870 -5.865 -0.826 1.00 0.00 H new ATOM 35 N ASN A 3 -12.978 -2.761 0.458 1.00 0.00 N ATOM 36 CA ASN A 3 -12.301 -1.651 -0.248 1.00 0.00 C ATOM 37 C ASN A 3 -10.771 -1.894 -0.079 1.00 0.00 C ATOM 38 O ASN A 3 -10.080 -1.174 0.649 1.00 0.00 O ATOM 39 CB ASN A 3 -12.761 -0.244 0.241 1.00 0.00 C ATOM 40 CG ASN A 3 -14.194 0.163 -0.159 1.00 0.00 C ATOM 41 OD1 ASN A 3 -14.466 0.487 -1.315 1.00 0.00 O ATOM 42 ND2 ASN A 3 -15.132 0.151 0.776 1.00 0.00 N ATOM 0 H ASN A 3 -12.509 -3.040 1.319 1.00 0.00 H new ATOM 0 HA ASN A 3 -12.570 -1.647 -1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -12.683 -0.213 1.328 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -12.068 0.501 -0.149 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -16.090 0.412 0.541 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.897 -0.119 1.731 1.00 0.00 H new ATOM 49 N ILE A 4 -10.245 -2.928 -0.772 1.00 0.00 N ATOM 50 CA ILE A 4 -8.797 -3.278 -0.764 1.00 0.00 C ATOM 51 C ILE A 4 -7.877 -2.287 -1.564 1.00 0.00 C ATOM 52 O ILE A 4 -6.710 -2.128 -1.198 1.00 0.00 O ATOM 53 CB ILE A 4 -8.612 -4.795 -1.126 1.00 0.00 C ATOM 54 CG1 ILE A 4 -7.197 -5.325 -0.745 1.00 0.00 C ATOM 55 CG2 ILE A 4 -8.962 -5.124 -2.597 1.00 0.00 C ATOM 56 CD1 ILE A 4 -7.051 -6.854 -0.682 1.00 0.00 C ATOM 0 H ILE A 4 -10.808 -3.547 -1.355 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.430 -3.141 0.253 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.339 -5.328 -0.513 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.478 -4.940 -1.468 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.924 -4.912 0.226 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.812 -6.188 -2.777 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.004 -4.867 -2.789 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.318 -4.549 -3.262 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.028 -7.111 -0.409 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.737 -7.255 0.064 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.284 -7.282 -1.657 1.00 0.00 H new ATOM 68 N LEU A 5 -8.396 -1.630 -2.625 1.00 0.00 N ATOM 69 CA LEU A 5 -7.641 -0.667 -3.468 1.00 0.00 C ATOM 70 C LEU A 5 -7.168 0.627 -2.737 1.00 0.00 C ATOM 71 O LEU A 5 -6.009 1.016 -2.905 1.00 0.00 O ATOM 72 CB LEU A 5 -8.479 -0.393 -4.758 1.00 0.00 C ATOM 73 CG LEU A 5 -7.757 0.355 -5.912 1.00 0.00 C ATOM 74 CD1 LEU A 5 -6.589 -0.443 -6.527 1.00 0.00 C ATOM 75 CD2 LEU A 5 -8.753 0.764 -7.015 1.00 0.00 C ATOM 0 H LEU A 5 -9.363 -1.753 -2.926 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.690 -1.125 -3.738 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.835 -1.349 -5.142 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.359 0.185 -4.476 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.326 1.248 -5.460 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.131 0.140 -7.326 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.845 -0.651 -5.758 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.964 -1.383 -6.932 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.221 1.286 -7.810 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.231 -0.127 -7.422 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -9.512 1.423 -6.594 1.00 0.00 H new ATOM 87 N VAL A 6 -8.049 1.279 -1.946 1.00 0.00 N ATOM 88 CA VAL A 6 -7.707 2.501 -1.144 1.00 0.00 C ATOM 89 C VAL A 6 -6.534 2.264 -0.133 1.00 0.00 C ATOM 90 O VAL A 6 -5.595 3.062 -0.057 1.00 0.00 O ATOM 91 CB VAL A 6 -9.025 3.102 -0.528 1.00 0.00 C ATOM 92 CG1 VAL A 6 -9.546 2.460 0.771 1.00 0.00 C ATOM 93 CG2 VAL A 6 -8.888 4.620 -0.313 1.00 0.00 C ATOM 0 H VAL A 6 -9.019 0.983 -1.838 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.293 3.265 -1.802 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.774 2.863 -1.283 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.458 2.967 1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.760 1.406 0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.790 2.552 1.551 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.811 5.012 0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.061 4.818 0.369 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.695 5.107 -1.269 1.00 0.00 H new ATOM 103 N LYS A 7 -6.618 1.141 0.599 1.00 0.00 N ATOM 104 CA LYS A 7 -5.587 0.693 1.575 1.00 0.00 C ATOM 105 C LYS A 7 -4.218 0.354 0.897 1.00 0.00 C ATOM 106 O LYS A 7 -3.175 0.750 1.423 1.00 0.00 O ATOM 107 CB LYS A 7 -6.097 -0.516 2.418 1.00 0.00 C ATOM 108 CG LYS A 7 -7.445 -0.395 3.175 1.00 0.00 C ATOM 109 CD LYS A 7 -7.518 0.760 4.200 1.00 0.00 C ATOM 110 CE LYS A 7 -8.853 0.859 4.965 1.00 0.00 C ATOM 111 NZ LYS A 7 -9.049 -0.230 5.942 1.00 0.00 N ATOM 0 H LYS A 7 -7.412 0.503 0.535 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.411 1.536 2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.172 -1.374 1.750 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.328 -0.751 3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.244 -0.264 2.445 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.638 -1.334 3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.710 0.639 4.921 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.343 1.701 3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.896 1.816 5.485 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.675 0.848 4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.963 -0.106 6.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.039 -1.145 5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.283 -0.207 6.645 1.00 0.00 H new ATOM 124 N MET A 8 -4.226 -0.346 -0.261 1.00 0.00 N ATOM 125 CA MET A 8 -3.003 -0.688 -1.028 1.00 0.00 C ATOM 126 C MET A 8 -2.257 0.514 -1.700 1.00 0.00 C ATOM 127 O MET A 8 -1.069 0.353 -1.993 1.00 0.00 O ATOM 128 CB MET A 8 -3.259 -1.840 -2.021 1.00 0.00 C ATOM 129 CG MET A 8 -3.669 -3.210 -1.438 1.00 0.00 C ATOM 130 SD MET A 8 -2.726 -3.616 0.052 1.00 0.00 S ATOM 131 CE MET A 8 -3.383 -5.250 0.440 1.00 0.00 C ATOM 0 H MET A 8 -5.083 -0.691 -0.692 1.00 0.00 H new ATOM 0 HA MET A 8 -2.301 -1.031 -0.268 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.040 -1.521 -2.711 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.353 -1.983 -2.610 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.733 -3.201 -1.203 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.514 -3.985 -2.188 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.897 -5.634 1.337 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.457 -5.179 0.611 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.192 -5.926 -0.393 1.00 0.00 H new ATOM 141 N PHE A 9 -2.892 1.689 -1.948 1.00 0.00 N ATOM 142 CA PHE A 9 -2.204 2.878 -2.537 1.00 0.00 C ATOM 143 C PHE A 9 -1.123 3.454 -1.568 1.00 0.00 C ATOM 144 O PHE A 9 0.042 3.570 -1.958 1.00 0.00 O ATOM 145 CB PHE A 9 -3.204 3.992 -2.971 1.00 0.00 C ATOM 146 CG PHE A 9 -4.158 3.722 -4.153 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.687 3.219 -5.374 1.00 0.00 C ATOM 148 CD2 PHE A 9 -5.499 4.109 -4.049 1.00 0.00 C ATOM 149 CE1 PHE A 9 -4.547 3.091 -6.462 1.00 0.00 C ATOM 150 CE2 PHE A 9 -6.357 3.983 -5.139 1.00 0.00 C ATOM 151 CZ PHE A 9 -5.878 3.481 -6.346 1.00 0.00 C ATOM 0 H PHE A 9 -3.881 1.843 -1.750 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.702 2.525 -3.438 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.816 4.240 -2.104 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.621 4.880 -3.215 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.651 2.929 -5.471 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.871 4.508 -3.117 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.181 2.689 -7.395 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.393 4.274 -5.048 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.541 3.394 -7.194 1.00 0.00 H new ATOM 161 N LYS A 10 -1.516 3.785 -0.319 1.00 0.00 N ATOM 162 CA LYS A 10 -0.577 4.300 0.726 1.00 0.00 C ATOM 163 C LYS A 10 0.431 3.238 1.268 1.00 0.00 C ATOM 164 O LYS A 10 1.584 3.594 1.527 1.00 0.00 O ATOM 165 CB LYS A 10 -1.339 4.961 1.927 1.00 0.00 C ATOM 166 CG LYS A 10 -2.228 6.196 1.613 1.00 0.00 C ATOM 167 CD LYS A 10 -3.734 5.877 1.497 1.00 0.00 C ATOM 168 CE LYS A 10 -4.584 7.132 1.228 1.00 0.00 C ATOM 169 NZ LYS A 10 -6.013 6.797 1.104 1.00 0.00 N ATOM 0 H LYS A 10 -2.481 3.707 0.001 1.00 0.00 H new ATOM 0 HA LYS A 10 0.010 5.057 0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.969 4.200 2.387 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.601 5.257 2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.085 6.941 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.890 6.645 0.679 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.889 5.158 0.692 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.074 5.403 2.418 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.446 7.848 2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.242 7.616 0.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.558 7.664 0.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.147 6.133 0.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.344 6.357 1.986 1.00 0.00 H new ATOM 182 N THR A 11 0.023 1.959 1.435 1.00 0.00 N ATOM 183 CA THR A 11 0.908 0.855 1.898 1.00 0.00 C ATOM 184 C THR A 11 2.099 0.598 0.915 1.00 0.00 C ATOM 185 O THR A 11 3.255 0.591 1.344 1.00 0.00 O ATOM 186 CB THR A 11 0.052 -0.413 2.206 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.976 -0.105 3.145 1.00 0.00 O ATOM 188 CG2 THR A 11 0.846 -1.589 2.798 1.00 0.00 C ATOM 0 H THR A 11 -0.934 1.658 1.252 1.00 0.00 H new ATOM 0 HA THR A 11 1.389 1.151 2.831 1.00 0.00 H new ATOM 0 HB THR A 11 -0.342 -0.715 1.236 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.770 0.215 2.668 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.173 -2.427 2.981 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.623 -1.894 2.096 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.306 -1.281 3.737 1.00 0.00 H new ATOM 196 N ASN A 12 1.801 0.415 -0.385 1.00 0.00 N ATOM 197 CA ASN A 12 2.807 0.209 -1.453 1.00 0.00 C ATOM 198 C ASN A 12 3.725 1.447 -1.726 1.00 0.00 C ATOM 199 O ASN A 12 4.915 1.242 -1.973 1.00 0.00 O ATOM 200 CB ASN A 12 2.056 -0.280 -2.731 1.00 0.00 C ATOM 201 CG ASN A 12 2.964 -0.838 -3.847 1.00 0.00 C ATOM 202 OD1 ASN A 12 3.370 -0.118 -4.758 1.00 0.00 O ATOM 203 ND2 ASN A 12 3.299 -2.118 -3.797 1.00 0.00 N ATOM 0 H ASN A 12 0.842 0.405 -0.732 1.00 0.00 H new ATOM 0 HA ASN A 12 3.513 -0.550 -1.118 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.344 -1.053 -2.442 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.478 0.551 -3.135 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.900 -2.517 -4.519 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.956 -2.706 -3.037 1.00 0.00 H new ATOM 210 N GLU A 13 3.210 2.700 -1.683 1.00 0.00 N ATOM 211 CA GLU A 13 4.020 3.929 -1.886 1.00 0.00 C ATOM 212 C GLU A 13 5.088 4.173 -0.776 1.00 0.00 C ATOM 213 O GLU A 13 6.272 4.317 -1.092 1.00 0.00 O ATOM 214 CB GLU A 13 3.060 5.136 -2.110 1.00 0.00 C ATOM 215 CG GLU A 13 3.714 6.486 -2.490 1.00 0.00 C ATOM 216 CD GLU A 13 4.475 6.476 -3.821 1.00 0.00 C ATOM 217 OE1 GLU A 13 5.696 6.341 -3.901 1.00 0.00 O ATOM 218 OE2 GLU A 13 3.640 6.628 -4.899 1.00 0.00 O ATOM 0 H GLU A 13 2.223 2.888 -1.507 1.00 0.00 H new ATOM 0 HA GLU A 13 4.626 3.797 -2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.354 4.867 -2.896 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.481 5.284 -1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.938 7.250 -2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.401 6.778 -1.696 1.00 0.00 H new ATOM 226 N ASN A 14 4.662 4.203 0.500 1.00 0.00 N ATOM 227 CA ASN A 14 5.554 4.425 1.668 1.00 0.00 C ATOM 228 C ASN A 14 6.552 3.261 1.945 1.00 0.00 C ATOM 229 O ASN A 14 7.763 3.498 1.990 1.00 0.00 O ATOM 230 CB ASN A 14 4.730 4.803 2.934 1.00 0.00 C ATOM 231 CG ASN A 14 4.066 6.197 2.899 1.00 0.00 C ATOM 232 OD1 ASN A 14 4.742 7.225 2.938 1.00 0.00 O ATOM 233 ND2 ASN A 14 2.745 6.265 2.835 1.00 0.00 N ATOM 0 H ASN A 14 3.684 4.074 0.758 1.00 0.00 H new ATOM 0 HA ASN A 14 6.187 5.272 1.402 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.953 4.052 3.079 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.387 4.754 3.803 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.281 7.173 2.818 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.191 5.409 2.803 1.00 0.00 H new ATOM 240 N ASN A 15 6.044 2.026 2.118 1.00 0.00 N ATOM 241 CA ASN A 15 6.865 0.818 2.361 1.00 0.00 C ATOM 242 C ASN A 15 7.622 0.324 1.106 1.00 0.00 C ATOM 243 O ASN A 15 8.838 0.162 1.187 1.00 0.00 O ATOM 244 CB ASN A 15 5.996 -0.288 3.037 1.00 0.00 C ATOM 245 CG ASN A 15 6.810 -1.401 3.727 1.00 0.00 C ATOM 246 OD1 ASN A 15 7.377 -1.204 4.801 1.00 0.00 O ATOM 247 ND2 ASN A 15 6.879 -2.584 3.137 1.00 0.00 N ATOM 0 H ASN A 15 5.043 1.834 2.093 1.00 0.00 H new ATOM 0 HA ASN A 15 7.661 1.090 3.055 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.344 0.179 3.775 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.352 -0.740 2.282 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.405 -3.341 3.573 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.406 -2.738 2.247 1.00 0.00 H new ATOM 254 N ASP A 16 6.939 0.062 -0.026 1.00 0.00 N ATOM 255 CA ASP A 16 7.575 -0.423 -1.292 1.00 0.00 C ATOM 256 C ASP A 16 8.481 -1.682 -1.076 1.00 0.00 C ATOM 257 O ASP A 16 9.654 -1.687 -1.453 1.00 0.00 O ATOM 258 CB ASP A 16 8.263 0.774 -2.019 1.00 0.00 C ATOM 259 CG ASP A 16 8.664 0.575 -3.490 1.00 0.00 C ATOM 260 OD1 ASP A 16 8.465 -0.455 -4.134 1.00 0.00 O ATOM 261 OD2 ASP A 16 9.274 1.692 -4.000 1.00 0.00 O ATOM 0 H ASP A 16 5.928 0.177 -0.100 1.00 0.00 H new ATOM 0 HA ASP A 16 6.802 -0.796 -1.964 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.591 1.631 -1.966 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.160 1.037 -1.458 1.00 0.00 H new ATOM 267 N LYS A 17 7.904 -2.727 -0.440 1.00 0.00 N ATOM 268 CA LYS A 17 8.562 -4.022 -0.108 1.00 0.00 C ATOM 269 C LYS A 17 9.528 -3.947 1.127 1.00 0.00 C ATOM 270 O LYS A 17 9.460 -4.831 1.986 1.00 0.00 O ATOM 271 CB LYS A 17 9.115 -4.737 -1.368 1.00 0.00 C ATOM 272 CG LYS A 17 9.642 -6.178 -1.195 1.00 0.00 C ATOM 273 CD LYS A 17 8.555 -7.189 -0.776 1.00 0.00 C ATOM 274 CE LYS A 17 9.078 -8.635 -0.713 1.00 0.00 C ATOM 275 NZ LYS A 17 8.015 -9.575 -0.317 1.00 0.00 N ATOM 0 H LYS A 17 6.933 -2.696 -0.131 1.00 0.00 H new ATOM 0 HA LYS A 17 7.783 -4.691 0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.325 -4.755 -2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.924 -4.129 -1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.090 -6.507 -2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.434 -6.178 -0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.160 -6.907 0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.726 -7.138 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.476 -8.922 -1.686 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.902 -8.695 -0.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.400 -10.541 -0.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.653 -9.314 0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.240 -9.535 -1.010 1.00 0.00 H new ATOM 288 N SER A 18 10.405 -2.926 1.215 1.00 0.00 N ATOM 289 CA SER A 18 11.335 -2.716 2.353 1.00 0.00 C ATOM 290 C SER A 18 11.038 -1.302 2.938 1.00 0.00 C ATOM 291 O SER A 18 10.262 -1.198 3.892 1.00 0.00 O ATOM 292 CB SER A 18 12.799 -2.990 1.888 1.00 0.00 C ATOM 293 OG SER A 18 13.675 -2.995 3.006 1.00 0.00 O ATOM 0 H SER A 18 10.491 -2.213 0.491 1.00 0.00 H new ATOM 0 HA SER A 18 11.191 -3.419 3.174 1.00 0.00 H new ATOM 0 HB2 SER A 18 12.851 -3.948 1.371 1.00 0.00 H new ATOM 0 HB3 SER A 18 13.111 -2.227 1.175 1.00 0.00 H new ATOM 0 HG SER A 18 14.591 -3.169 2.703 1.00 0.00 H new ATOM 299 N GLU A 19 11.628 -0.228 2.375 1.00 0.00 N ATOM 300 CA GLU A 19 11.404 1.170 2.796 1.00 0.00 C ATOM 301 C GLU A 19 11.747 2.054 1.555 1.00 0.00 C ATOM 302 O GLU A 19 12.905 2.449 1.380 1.00 0.00 O ATOM 303 CB GLU A 19 12.259 1.472 4.061 1.00 0.00 C ATOM 304 CG GLU A 19 12.103 2.911 4.575 1.00 0.00 C ATOM 305 CD GLU A 19 12.836 3.164 5.894 1.00 0.00 C ATOM 306 OE1 GLU A 19 13.994 3.578 5.957 1.00 0.00 O ATOM 307 OE2 GLU A 19 12.055 2.878 6.985 1.00 0.00 O ATOM 0 H GLU A 19 12.286 -0.310 1.600 1.00 0.00 H new ATOM 0 HA GLU A 19 10.376 1.378 3.094 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.978 0.779 4.854 1.00 0.00 H new ATOM 0 HB3 GLU A 19 13.309 1.288 3.833 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.478 3.602 3.820 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.043 3.129 4.708 1.00 0.00 H new ATOM 315 N LEU A 20 10.735 2.356 0.700 1.00 0.00 N ATOM 316 CA LEU A 20 10.891 3.239 -0.524 1.00 0.00 C ATOM 317 C LEU A 20 12.099 2.844 -1.454 1.00 0.00 C ATOM 318 O LEU A 20 12.962 3.678 -1.751 1.00 0.00 O ATOM 319 CB LEU A 20 10.894 4.721 -0.008 1.00 0.00 C ATOM 320 CG LEU A 20 10.653 5.832 -1.071 1.00 0.00 C ATOM 321 CD1 LEU A 20 9.193 5.875 -1.569 1.00 0.00 C ATOM 322 CD2 LEU A 20 11.058 7.212 -0.517 1.00 0.00 C ATOM 0 H LEU A 20 9.786 2.004 0.824 1.00 0.00 H new ATOM 0 HA LEU A 20 10.054 3.099 -1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 20 10.128 4.815 0.762 1.00 0.00 H new ATOM 0 HB3 LEU A 20 11.854 4.912 0.472 1.00 0.00 H new ATOM 0 HG LEU A 20 11.281 5.583 -1.926 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.084 6.668 -2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.935 4.918 -2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.527 6.069 -0.728 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.882 7.975 -1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.464 7.437 0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.115 7.202 -0.252 1.00 0.00 H new ATOM 334 N ILE A 21 12.144 1.575 -1.920 1.00 0.00 N ATOM 335 CA ILE A 21 13.219 1.054 -2.801 1.00 0.00 C ATOM 336 C ILE A 21 12.677 0.946 -4.257 1.00 0.00 C ATOM 337 O ILE A 21 11.846 0.102 -4.595 1.00 0.00 O ATOM 338 CB ILE A 21 13.795 -0.290 -2.227 1.00 0.00 C ATOM 339 CG1 ILE A 21 12.760 -1.407 -1.877 1.00 0.00 C ATOM 340 CG2 ILE A 21 14.740 -0.027 -1.025 1.00 0.00 C ATOM 341 CD1 ILE A 21 13.320 -2.835 -1.781 1.00 0.00 C ATOM 0 H ILE A 21 11.433 0.879 -1.695 1.00 0.00 H new ATOM 0 HA ILE A 21 14.064 1.742 -2.830 1.00 0.00 H new ATOM 0 HB ILE A 21 14.353 -0.702 -3.068 1.00 0.00 H new ATOM 0 HG12 ILE A 21 12.292 -1.156 -0.925 1.00 0.00 H new ATOM 0 HG13 ILE A 21 11.973 -1.396 -2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 21 15.123 -0.976 -0.649 1.00 0.00 H new ATOM 0 HG22 ILE A 21 15.573 0.599 -1.347 1.00 0.00 H new ATOM 0 HG23 ILE A 21 14.189 0.481 -0.233 1.00 0.00 H new ATOM 0 HD11 ILE A 21 12.514 -3.526 -1.534 1.00 0.00 H new ATOM 0 HD12 ILE A 21 13.760 -3.118 -2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 21 14.084 -2.875 -1.004 1.00 0.00 H new TER 353 ILE A 21