USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 178 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 LYS N :NH3+ 180:sc=-0.00353 (180deg=-0.00353) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0.12) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.891 -2.297 -2.801 1.00 0.00 N ATOM 2 CA LYS A 1 15.413 -2.318 -2.882 1.00 0.00 C ATOM 3 C LYS A 1 14.979 -2.187 -1.403 1.00 0.00 C ATOM 4 O LYS A 1 14.654 -3.172 -0.732 1.00 0.00 O ATOM 5 CB LYS A 1 14.847 -3.540 -3.668 1.00 0.00 C ATOM 6 CG LYS A 1 15.535 -4.933 -3.591 1.00 0.00 C ATOM 7 CD LYS A 1 15.414 -5.756 -2.293 1.00 0.00 C ATOM 8 CE LYS A 1 13.978 -6.189 -1.937 1.00 0.00 C ATOM 9 NZ LYS A 1 13.947 -6.988 -0.700 1.00 0.00 N ATOM 0 H1 LYS A 1 17.292 -2.381 -3.757 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.202 -1.402 -2.372 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.218 -3.093 -2.217 1.00 0.00 H new ATOM 0 HA LYS A 1 14.994 -1.509 -3.481 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.815 -3.676 -3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.818 -3.257 -4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.139 -5.541 -4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.597 -4.787 -3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.036 -6.647 -2.384 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.817 -5.169 -1.468 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.350 -5.306 -1.817 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.558 -6.770 -2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.967 -7.263 -0.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.527 -7.842 -0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.325 -6.424 0.087 1.00 0.00 H new ATOM 22 N MET A 2 15.000 -0.937 -0.892 1.00 0.00 N ATOM 23 CA MET A 2 14.631 -0.635 0.508 1.00 0.00 C ATOM 24 C MET A 2 13.964 0.771 0.642 1.00 0.00 C ATOM 25 O MET A 2 14.471 1.692 1.288 1.00 0.00 O ATOM 26 CB MET A 2 15.909 -0.898 1.369 1.00 0.00 C ATOM 27 CG MET A 2 17.083 0.094 1.240 1.00 0.00 C ATOM 28 SD MET A 2 18.493 -0.514 2.196 1.00 0.00 S ATOM 29 CE MET A 2 19.709 0.774 1.854 1.00 0.00 C ATOM 0 H MET A 2 15.271 -0.116 -1.433 1.00 0.00 H new ATOM 0 HA MET A 2 13.843 -1.285 0.890 1.00 0.00 H new ATOM 0 HB2 MET A 2 15.607 -0.924 2.416 1.00 0.00 H new ATOM 0 HB3 MET A 2 16.282 -1.891 1.119 1.00 0.00 H new ATOM 0 HG2 MET A 2 17.362 0.209 0.193 1.00 0.00 H new ATOM 0 HG3 MET A 2 16.783 1.078 1.600 1.00 0.00 H new ATOM 0 HE1 MET A 2 20.639 0.544 2.374 1.00 0.00 H new ATOM 0 HE2 MET A 2 19.896 0.822 0.781 1.00 0.00 H new ATOM 0 HE3 MET A 2 19.328 1.735 2.199 1.00 0.00 H new ATOM 39 N ASN A 3 12.781 0.890 0.019 1.00 0.00 N ATOM 40 CA ASN A 3 11.917 2.097 0.023 1.00 0.00 C ATOM 41 C ASN A 3 10.459 1.619 -0.182 1.00 0.00 C ATOM 42 O ASN A 3 9.610 1.967 0.647 1.00 0.00 O ATOM 43 CB ASN A 3 12.417 3.177 -0.978 1.00 0.00 C ATOM 44 CG ASN A 3 11.677 4.526 -0.906 1.00 0.00 C ATOM 45 OD1 ASN A 3 11.792 5.268 0.069 1.00 0.00 O ATOM 46 ND2 ASN A 3 10.916 4.873 -1.933 1.00 0.00 N ATOM 0 H ASN A 3 12.379 0.125 -0.523 1.00 0.00 H new ATOM 0 HA ASN A 3 11.964 2.621 0.978 1.00 0.00 H new ATOM 0 HB2 ASN A 3 13.478 3.352 -0.800 1.00 0.00 H new ATOM 0 HB3 ASN A 3 12.325 2.783 -1.990 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.418 5.763 -1.921 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.828 4.250 -2.736 1.00 0.00 H new ATOM 53 N MET A 4 10.152 0.840 -1.251 1.00 0.00 N ATOM 54 CA MET A 4 8.789 0.290 -1.473 1.00 0.00 C ATOM 55 C MET A 4 8.492 -0.960 -0.548 1.00 0.00 C ATOM 56 O MET A 4 7.703 -1.833 -0.901 1.00 0.00 O ATOM 57 CB MET A 4 8.581 -0.040 -2.981 1.00 0.00 C ATOM 58 CG MET A 4 9.035 1.022 -4.004 1.00 0.00 C ATOM 59 SD MET A 4 8.325 0.690 -5.639 1.00 0.00 S ATOM 60 CE MET A 4 9.473 -0.538 -6.299 1.00 0.00 C ATOM 0 H MET A 4 10.827 0.579 -1.970 1.00 0.00 H new ATOM 0 HA MET A 4 8.067 1.055 -1.189 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.110 -0.968 -3.200 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.520 -0.232 -3.142 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.731 2.012 -3.665 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.123 1.028 -4.070 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.156 -0.831 -7.300 1.00 0.00 H new ATOM 0 HE2 MET A 4 10.475 -0.111 -6.346 1.00 0.00 H new ATOM 0 HE3 MET A 4 9.482 -1.414 -5.650 1.00 0.00 H new ATOM 70 N LEU A 5 9.092 -1.032 0.661 1.00 0.00 N ATOM 71 CA LEU A 5 8.895 -2.101 1.663 1.00 0.00 C ATOM 72 C LEU A 5 7.592 -1.787 2.456 1.00 0.00 C ATOM 73 O LEU A 5 6.625 -2.551 2.406 1.00 0.00 O ATOM 74 CB LEU A 5 10.219 -2.410 2.403 1.00 0.00 C ATOM 75 CG LEU A 5 10.724 -1.361 3.412 1.00 0.00 C ATOM 76 CD1 LEU A 5 10.275 -1.644 4.855 1.00 0.00 C ATOM 77 CD2 LEU A 5 12.244 -1.286 3.339 1.00 0.00 C ATOM 0 H LEU A 5 9.751 -0.320 0.977 1.00 0.00 H new ATOM 0 HA LEU A 5 8.689 -3.085 1.243 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.098 -3.356 2.931 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.997 -2.560 1.655 1.00 0.00 H new ATOM 0 HG LEU A 5 10.281 -0.404 3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.664 -0.869 5.516 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.186 -1.649 4.903 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.657 -2.615 5.171 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.606 -0.545 4.051 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.668 -2.260 3.582 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.546 -0.999 2.332 1.00 0.00 H new ATOM 89 N LYS A 6 7.593 -0.627 3.139 1.00 0.00 N ATOM 90 CA LYS A 6 6.461 -0.084 3.908 1.00 0.00 C ATOM 91 C LYS A 6 5.505 0.700 2.959 1.00 0.00 C ATOM 92 O LYS A 6 4.292 0.616 3.149 1.00 0.00 O ATOM 93 CB LYS A 6 7.021 0.773 5.075 1.00 0.00 C ATOM 94 CG LYS A 6 5.973 1.158 6.141 1.00 0.00 C ATOM 95 CD LYS A 6 6.567 1.981 7.300 1.00 0.00 C ATOM 96 CE LYS A 6 5.515 2.356 8.360 1.00 0.00 C ATOM 97 NZ LYS A 6 6.109 3.141 9.457 1.00 0.00 N ATOM 0 H LYS A 6 8.413 -0.021 3.171 1.00 0.00 H new ATOM 0 HA LYS A 6 5.862 -0.881 4.349 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.829 0.224 5.558 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.456 1.684 4.665 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.175 1.730 5.668 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.520 0.251 6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.367 1.411 7.773 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.016 2.891 6.902 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.715 2.930 7.893 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.064 1.449 8.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.373 3.377 10.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.856 2.583 9.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.518 4.018 9.075 1.00 0.00 H new ATOM 110 N GLU A 7 6.031 1.459 1.963 1.00 0.00 N ATOM 111 CA GLU A 7 5.208 2.199 0.968 1.00 0.00 C ATOM 112 C GLU A 7 4.360 1.237 0.093 1.00 0.00 C ATOM 113 O GLU A 7 3.225 1.614 -0.205 1.00 0.00 O ATOM 114 CB GLU A 7 6.062 3.194 0.142 1.00 0.00 C ATOM 115 CG GLU A 7 6.583 4.404 0.950 1.00 0.00 C ATOM 116 CD GLU A 7 7.540 5.301 0.162 1.00 0.00 C ATOM 117 OE1 GLU A 7 8.739 5.392 0.417 1.00 0.00 O ATOM 118 OE2 GLU A 7 6.905 5.996 -0.836 1.00 0.00 O ATOM 0 H GLU A 7 7.035 1.576 1.826 1.00 0.00 H new ATOM 0 HA GLU A 7 4.491 2.809 1.518 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.913 2.661 -0.281 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.466 3.559 -0.695 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.734 4.999 1.285 1.00 0.00 H new ATOM 0 HG3 GLU A 7 7.091 4.042 1.844 1.00 0.00 H new ATOM 126 N ASN A 8 4.858 0.045 -0.336 1.00 0.00 N ATOM 127 CA ASN A 8 4.013 -0.915 -1.116 1.00 0.00 C ATOM 128 C ASN A 8 2.837 -1.448 -0.231 1.00 0.00 C ATOM 129 O ASN A 8 1.693 -1.485 -0.685 1.00 0.00 O ATOM 130 CB ASN A 8 4.838 -2.110 -1.651 1.00 0.00 C ATOM 131 CG ASN A 8 4.111 -3.070 -2.617 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.626 -4.129 -2.219 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.018 -2.723 -3.893 1.00 0.00 N ATOM 0 H ASN A 8 5.812 -0.272 -0.164 1.00 0.00 H new ATOM 0 HA ASN A 8 3.613 -0.370 -1.971 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.719 -1.717 -2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.194 -2.688 -0.798 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.541 -3.336 -4.555 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.423 -1.843 -4.213 1.00 0.00 H new ATOM 140 N VAL A 9 3.144 -1.852 1.019 1.00 0.00 N ATOM 141 CA VAL A 9 2.169 -2.331 2.023 1.00 0.00 C ATOM 142 C VAL A 9 1.108 -1.234 2.460 1.00 0.00 C ATOM 143 O VAL A 9 0.073 -1.575 3.030 1.00 0.00 O ATOM 144 CB VAL A 9 3.059 -3.047 3.110 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.094 -2.394 4.510 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.668 -4.526 3.236 1.00 0.00 C ATOM 0 H VAL A 9 4.102 -1.854 1.368 1.00 0.00 H new ATOM 0 HA VAL A 9 1.448 -3.059 1.652 1.00 0.00 H new ATOM 0 HB VAL A 9 4.074 -2.936 2.729 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.738 -2.977 5.168 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.483 -1.379 4.428 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.086 -2.364 4.923 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.292 -5.004 3.991 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.621 -4.602 3.530 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.812 -5.023 2.277 1.00 0.00 H new ATOM 156 N ASP A 10 1.402 0.064 2.213 1.00 0.00 N ATOM 157 CA ASP A 10 0.548 1.229 2.468 1.00 0.00 C ATOM 158 C ASP A 10 -0.322 1.466 1.180 1.00 0.00 C ATOM 159 O ASP A 10 -1.476 1.847 1.324 1.00 0.00 O ATOM 160 CB ASP A 10 1.418 2.454 2.821 1.00 0.00 C ATOM 161 CG ASP A 10 0.681 3.549 3.604 1.00 0.00 C ATOM 162 OD1 ASP A 10 0.652 3.598 4.833 1.00 0.00 O ATOM 163 OD2 ASP A 10 0.063 4.454 2.778 1.00 0.00 O ATOM 0 H ASP A 10 2.298 0.333 1.806 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.112 1.062 3.319 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.275 2.120 3.406 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.810 2.884 1.899 1.00 0.00 H new ATOM 169 N TYR A 11 0.240 1.268 -0.043 1.00 0.00 N ATOM 170 CA TYR A 11 -0.439 1.392 -1.355 1.00 0.00 C ATOM 171 C TYR A 11 -1.557 0.331 -1.610 1.00 0.00 C ATOM 172 O TYR A 11 -2.614 0.684 -2.137 1.00 0.00 O ATOM 173 CB TYR A 11 0.630 1.370 -2.474 1.00 0.00 C ATOM 174 CG TYR A 11 0.144 2.036 -3.771 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.198 3.427 -3.903 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.440 1.269 -4.786 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.277 4.040 -5.061 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.914 1.884 -5.943 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.827 3.268 -6.084 1.00 0.00 C ATOM 180 OH TYR A 11 -1.306 3.874 -7.218 1.00 0.00 O ATOM 0 H TYR A 11 1.221 1.006 -0.142 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.970 2.344 -1.353 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.528 1.879 -2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.910 0.338 -2.683 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.609 4.028 -3.105 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.523 0.198 -4.672 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.219 5.113 -5.166 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.349 1.288 -6.731 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.654 3.193 -7.831 1.00 0.00 H new ATOM 190 N ILE A 12 -1.295 -0.959 -1.293 1.00 0.00 N ATOM 191 CA ILE A 12 -2.271 -2.081 -1.422 1.00 0.00 C ATOM 192 C ILE A 12 -3.415 -1.813 -0.396 1.00 0.00 C ATOM 193 O ILE A 12 -4.586 -1.814 -0.789 1.00 0.00 O ATOM 194 CB ILE A 12 -1.573 -3.485 -1.425 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.962 -3.896 -2.803 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.480 -4.655 -0.961 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.203 -3.050 -3.337 1.00 0.00 C ATOM 0 H ILE A 12 -0.389 -1.260 -0.935 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.752 -2.118 -2.399 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.775 -3.333 -0.699 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.622 -4.929 -2.727 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.760 -3.877 -3.545 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.917 -5.587 -0.994 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.818 -4.471 0.059 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.344 -4.729 -1.621 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.529 -3.446 -4.299 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.124 -2.018 -3.461 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.032 -3.085 -2.630 1.00 0.00 H new ATOM 209 N GLN A 13 -3.065 -1.573 0.890 1.00 0.00 N ATOM 210 CA GLN A 13 -4.038 -1.229 1.949 1.00 0.00 C ATOM 211 C GLN A 13 -4.806 0.100 1.610 1.00 0.00 C ATOM 212 O GLN A 13 -5.969 0.218 2.004 1.00 0.00 O ATOM 213 CB GLN A 13 -3.396 -1.221 3.345 1.00 0.00 C ATOM 214 CG GLN A 13 -2.886 -2.588 3.865 1.00 0.00 C ATOM 215 CD GLN A 13 -2.310 -2.537 5.294 1.00 0.00 C ATOM 216 OE1 GLN A 13 -2.915 -1.991 6.217 1.00 0.00 O ATOM 217 NE2 GLN A 13 -1.147 -3.130 5.520 1.00 0.00 N ATOM 0 H GLN A 13 -2.101 -1.613 1.220 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.789 -2.019 1.979 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.559 -0.523 3.334 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.125 -0.833 4.056 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.707 -3.304 3.840 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.118 -2.960 3.187 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.647 -3.582 4.754 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.751 -3.135 6.460 1.00 0.00 H new ATOM 226 N LYS A 14 -4.187 1.073 0.880 1.00 0.00 N ATOM 227 CA LYS A 14 -4.863 2.330 0.465 1.00 0.00 C ATOM 228 C LYS A 14 -5.958 2.064 -0.624 1.00 0.00 C ATOM 229 O LYS A 14 -7.092 2.519 -0.455 1.00 0.00 O ATOM 230 CB LYS A 14 -3.815 3.394 0.037 1.00 0.00 C ATOM 231 CG LYS A 14 -4.381 4.773 -0.372 1.00 0.00 C ATOM 232 CD LYS A 14 -3.315 5.828 -0.737 1.00 0.00 C ATOM 233 CE LYS A 14 -2.555 5.546 -2.050 1.00 0.00 C ATOM 234 NZ LYS A 14 -1.597 6.622 -2.362 1.00 0.00 N ATOM 0 H LYS A 14 -3.218 1.006 0.568 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.397 2.740 1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.116 3.540 0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.242 2.995 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.046 4.639 -1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.988 5.159 0.447 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.798 6.802 -0.814 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.594 5.894 0.078 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.024 4.598 -1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.267 5.443 -2.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.104 6.401 -3.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.107 7.522 -2.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.903 6.703 -1.592 1.00 0.00 H new ATOM 247 N ASN A 15 -5.616 1.323 -1.703 1.00 0.00 N ATOM 248 CA ASN A 15 -6.542 0.939 -2.804 1.00 0.00 C ATOM 249 C ASN A 15 -7.898 0.316 -2.350 1.00 0.00 C ATOM 250 O ASN A 15 -8.981 0.822 -2.652 1.00 0.00 O ATOM 251 CB ASN A 15 -5.798 -0.037 -3.761 1.00 0.00 C ATOM 252 CG ASN A 15 -6.358 -0.149 -5.196 1.00 0.00 C ATOM 253 OD1 ASN A 15 -6.902 0.794 -5.772 1.00 0.00 O ATOM 254 ND2 ASN A 15 -6.200 -1.310 -5.808 1.00 0.00 N ATOM 0 H ASN A 15 -4.670 0.966 -1.839 1.00 0.00 H new ATOM 0 HA ASN A 15 -6.820 1.866 -3.305 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.755 0.274 -3.824 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.807 -1.030 -3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.530 -1.431 -6.766 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -5.748 -2.085 -5.323 1.00 0.00 H new ATOM 261 N GLN A 16 -7.757 -0.775 -1.587 1.00 0.00 N ATOM 262 CA GLN A 16 -8.849 -1.577 -1.021 1.00 0.00 C ATOM 263 C GLN A 16 -9.760 -0.871 0.033 1.00 0.00 C ATOM 264 O GLN A 16 -10.959 -1.162 0.078 1.00 0.00 O ATOM 265 CB GLN A 16 -8.169 -2.916 -0.614 1.00 0.00 C ATOM 266 CG GLN A 16 -7.477 -2.967 0.770 1.00 0.00 C ATOM 267 CD GLN A 16 -6.692 -4.264 1.017 1.00 0.00 C ATOM 268 OE1 GLN A 16 -5.545 -4.408 0.594 1.00 0.00 O ATOM 269 NE2 GLN A 16 -7.281 -5.230 1.705 1.00 0.00 N ATOM 0 H GLN A 16 -6.838 -1.139 -1.336 1.00 0.00 H new ATOM 0 HA GLN A 16 -9.639 -1.759 -1.750 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.925 -3.701 -0.643 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.426 -3.161 -1.372 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.798 -2.119 0.859 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.231 -2.855 1.549 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.232 -5.102 2.052 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.784 -6.102 1.888 1.00 0.00 H new ATOM 278 N ASN A 17 -9.199 0.049 0.851 1.00 0.00 N ATOM 279 CA ASN A 17 -9.953 0.832 1.861 1.00 0.00 C ATOM 280 C ASN A 17 -10.958 1.864 1.251 1.00 0.00 C ATOM 281 O ASN A 17 -12.046 2.031 1.808 1.00 0.00 O ATOM 282 CB ASN A 17 -8.954 1.436 2.890 1.00 0.00 C ATOM 283 CG ASN A 17 -9.601 2.074 4.137 1.00 0.00 C ATOM 284 OD1 ASN A 17 -10.117 1.382 5.014 1.00 0.00 O ATOM 285 ND2 ASN A 17 -9.587 3.395 4.241 1.00 0.00 N ATOM 0 H ASN A 17 -8.204 0.271 0.830 1.00 0.00 H new ATOM 0 HA ASN A 17 -10.616 0.152 2.396 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.273 0.650 3.216 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.351 2.192 2.386 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.006 3.847 5.053 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.157 3.960 3.509 1.00 0.00 H new ATOM 292 N LEU A 18 -10.620 2.517 0.118 1.00 0.00 N ATOM 293 CA LEU A 18 -11.495 3.486 -0.593 1.00 0.00 C ATOM 294 C LEU A 18 -12.858 2.884 -1.046 1.00 0.00 C ATOM 295 O LEU A 18 -13.914 3.349 -0.608 1.00 0.00 O ATOM 296 CB LEU A 18 -10.681 4.107 -1.765 1.00 0.00 C ATOM 297 CG LEU A 18 -9.360 4.807 -1.340 1.00 0.00 C ATOM 298 CD1 LEU A 18 -8.371 4.911 -2.507 1.00 0.00 C ATOM 299 CD2 LEU A 18 -9.600 6.148 -0.645 1.00 0.00 C ATOM 0 H LEU A 18 -9.718 2.386 -0.339 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.786 4.273 0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.445 3.321 -2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.310 4.832 -2.282 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.893 4.168 -0.590 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.461 5.406 -2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.128 3.912 -2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.820 5.489 -3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.643 6.592 -0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.130 6.819 -1.321 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.198 5.991 0.253 1.00 0.00 H new ATOM 311 N PHE A 19 -12.804 1.827 -1.874 1.00 0.00 N ATOM 312 CA PHE A 19 -13.983 1.089 -2.375 1.00 0.00 C ATOM 313 C PHE A 19 -14.474 -0.097 -1.468 1.00 0.00 C ATOM 314 O PHE A 19 -15.030 -1.075 -1.981 1.00 0.00 O ATOM 315 CB PHE A 19 -13.673 0.694 -3.854 1.00 0.00 C ATOM 316 CG PHE A 19 -12.380 -0.094 -4.203 1.00 0.00 C ATOM 317 CD1 PHE A 19 -12.198 -1.421 -3.793 1.00 0.00 C ATOM 318 CD2 PHE A 19 -11.391 0.518 -4.985 1.00 0.00 C ATOM 319 CE1 PHE A 19 -11.061 -2.127 -4.176 1.00 0.00 C ATOM 320 CE2 PHE A 19 -10.260 -0.195 -5.375 1.00 0.00 C ATOM 321 CZ PHE A 19 -10.094 -1.515 -4.968 1.00 0.00 C ATOM 0 H PHE A 19 -11.922 1.451 -2.223 1.00 0.00 H new ATOM 0 HA PHE A 19 -14.857 1.739 -2.335 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -14.516 0.105 -4.214 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -13.656 1.615 -4.437 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -12.944 -1.899 -3.176 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.507 1.548 -5.287 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -10.929 -3.151 -3.858 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -9.511 0.277 -5.994 1.00 0.00 H new ATOM 0 HZ PHE A 19 -9.214 -2.065 -5.267 1.00 0.00 H new ATOM 331 N LYS A 20 -14.349 0.007 -0.125 1.00 0.00 N ATOM 332 CA LYS A 20 -14.774 -1.044 0.832 1.00 0.00 C ATOM 333 C LYS A 20 -16.320 -1.094 1.031 1.00 0.00 C ATOM 334 O LYS A 20 -16.965 -2.067 0.640 1.00 0.00 O ATOM 335 CB LYS A 20 -13.941 -0.912 2.128 1.00 0.00 C ATOM 336 CG LYS A 20 -14.075 -2.083 3.127 1.00 0.00 C ATOM 337 CD LYS A 20 -13.217 -1.888 4.392 1.00 0.00 C ATOM 338 CE LYS A 20 -13.351 -3.057 5.385 1.00 0.00 C ATOM 339 NZ LYS A 20 -12.521 -2.846 6.584 1.00 0.00 N ATOM 0 H LYS A 20 -13.948 0.827 0.329 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.559 -2.029 0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.891 -0.808 1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.231 0.009 2.634 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -15.121 -2.191 3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.783 -3.010 2.634 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.171 -1.779 4.104 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.510 -0.961 4.886 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.395 -3.168 5.679 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.057 -3.986 4.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.635 -3.652 7.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.522 -2.765 6.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.819 -1.972 7.063 1.00 0.00 H new TER 352 LYS A 20