USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 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+ 153:sc=3.28e-05 (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 92:sc= 0.741 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN :FLIP amide:sc= 0.735 F(o=0,f=0.73) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0.36) 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 -20.013 -1.038 -1.111 1.00 0.00 N ATOM 2 CA TYR A 1 -18.850 -1.911 -1.432 1.00 0.00 C ATOM 3 C TYR A 1 -17.620 -1.342 -0.675 1.00 0.00 C ATOM 4 O TYR A 1 -17.084 -0.289 -1.042 1.00 0.00 O ATOM 5 CB TYR A 1 -18.579 -1.997 -2.965 1.00 0.00 C ATOM 6 CG TYR A 1 -19.641 -2.753 -3.786 1.00 0.00 C ATOM 7 CD1 TYR A 1 -19.638 -4.152 -3.829 1.00 0.00 C ATOM 8 CD2 TYR A 1 -20.627 -2.049 -4.487 1.00 0.00 C ATOM 9 CE1 TYR A 1 -20.609 -4.835 -4.559 1.00 0.00 C ATOM 10 CE2 TYR A 1 -21.598 -2.734 -5.215 1.00 0.00 C ATOM 11 CZ TYR A 1 -21.588 -4.127 -5.252 1.00 0.00 C ATOM 12 OH TYR A 1 -22.543 -4.801 -5.971 1.00 0.00 O ATOM 0 H1 TYR A 1 -20.699 -1.073 -1.892 1.00 0.00 H new ATOM 0 H2 TYR A 1 -20.466 -1.371 -0.236 1.00 0.00 H new ATOM 0 H3 TYR A 1 -19.687 -0.059 -0.981 1.00 0.00 H new ATOM 0 HA TYR A 1 -19.061 -2.932 -1.114 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -18.494 -0.984 -3.358 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -17.614 -2.480 -3.119 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -18.880 -4.705 -3.294 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -20.635 -0.969 -4.464 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -20.602 -5.915 -4.587 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -22.358 -2.185 -5.751 1.00 0.00 H new ATOM 0 HH TYR A 1 -23.150 -4.157 -6.393 1.00 0.00 H new ATOM 22 N ASP A 2 -17.181 -2.054 0.382 1.00 0.00 N ATOM 23 CA ASP A 2 -16.013 -1.642 1.212 1.00 0.00 C ATOM 24 C ASP A 2 -14.728 -2.321 0.658 1.00 0.00 C ATOM 25 O ASP A 2 -14.598 -3.550 0.693 1.00 0.00 O ATOM 26 CB ASP A 2 -16.271 -1.976 2.709 1.00 0.00 C ATOM 27 CG ASP A 2 -15.273 -1.323 3.677 1.00 0.00 C ATOM 28 OD1 ASP A 2 -14.263 -1.890 4.092 1.00 0.00 O ATOM 29 OD2 ASP A 2 -15.637 -0.044 4.015 1.00 0.00 O ATOM 0 H ASP A 2 -17.616 -2.924 0.689 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.870 -0.563 1.154 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.279 -1.657 2.973 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -16.234 -3.057 2.841 1.00 0.00 H new ATOM 35 N ASN A 3 -13.793 -1.501 0.143 1.00 0.00 N ATOM 36 CA ASN A 3 -12.506 -1.961 -0.411 1.00 0.00 C ATOM 37 C ASN A 3 -11.394 -1.097 0.261 1.00 0.00 C ATOM 38 O ASN A 3 -11.338 -0.984 1.490 1.00 0.00 O ATOM 39 CB ASN A 3 -12.602 -2.040 -1.975 1.00 0.00 C ATOM 40 CG ASN A 3 -13.541 -3.126 -2.544 1.00 0.00 C ATOM 41 OD1 ASN A 3 -13.281 -4.323 -2.422 1.00 0.00 O ATOM 42 ND2 ASN A 3 -14.642 -2.737 -3.167 1.00 0.00 N ATOM 0 H ASN A 3 -13.911 -0.489 0.099 1.00 0.00 H new ATOM 0 HA ASN A 3 -12.228 -2.987 -0.171 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -12.933 -1.071 -2.348 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -11.601 -2.209 -2.372 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -15.283 -3.431 -3.551 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.849 -1.743 -3.263 1.00 0.00 H new ATOM 49 N ILE A 4 -10.505 -0.561 -0.578 1.00 0.00 N ATOM 50 CA ILE A 4 -9.355 0.344 -0.264 1.00 0.00 C ATOM 51 C ILE A 4 -8.181 -0.193 0.628 1.00 0.00 C ATOM 52 O ILE A 4 -7.030 0.173 0.374 1.00 0.00 O ATOM 53 CB ILE A 4 -9.825 1.813 0.033 1.00 0.00 C ATOM 54 CG1 ILE A 4 -8.738 2.866 -0.345 1.00 0.00 C ATOM 55 CG2 ILE A 4 -10.330 2.044 1.477 1.00 0.00 C ATOM 56 CD1 ILE A 4 -9.238 4.309 -0.526 1.00 0.00 C ATOM 0 H ILE A 4 -10.559 -0.753 -1.578 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.806 0.364 -1.205 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.690 1.956 -0.615 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.971 2.862 0.429 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.258 2.549 -1.271 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.634 3.084 1.594 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.182 1.393 1.673 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.530 1.818 2.183 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.399 4.955 -0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.981 4.339 -1.323 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.689 4.657 0.403 1.00 0.00 H new ATOM 68 N LEU A 5 -8.447 -1.040 1.636 1.00 0.00 N ATOM 69 CA LEU A 5 -7.418 -1.610 2.546 1.00 0.00 C ATOM 70 C LEU A 5 -6.474 -2.670 1.912 1.00 0.00 C ATOM 71 O LEU A 5 -5.272 -2.632 2.187 1.00 0.00 O ATOM 72 CB LEU A 5 -8.082 -2.161 3.848 1.00 0.00 C ATOM 73 CG LEU A 5 -8.803 -1.136 4.772 1.00 0.00 C ATOM 74 CD1 LEU A 5 -9.585 -1.863 5.884 1.00 0.00 C ATOM 75 CD2 LEU A 5 -7.841 -0.104 5.397 1.00 0.00 C ATOM 0 H LEU A 5 -9.392 -1.357 1.851 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.763 -0.773 2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.806 -2.923 3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.311 -2.659 4.435 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.495 -0.585 4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.082 -1.129 6.519 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.331 -2.519 5.435 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.896 -2.456 6.485 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.404 0.582 6.030 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.093 -0.621 5.998 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.345 0.457 4.605 1.00 0.00 H new ATOM 87 N VAL A 6 -6.998 -3.600 1.085 1.00 0.00 N ATOM 88 CA VAL A 6 -6.180 -4.641 0.375 1.00 0.00 C ATOM 89 C VAL A 6 -5.136 -3.984 -0.596 1.00 0.00 C ATOM 90 O VAL A 6 -3.965 -4.373 -0.585 1.00 0.00 O ATOM 91 CB VAL A 6 -7.071 -5.733 -0.327 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.239 -6.925 -0.861 1.00 0.00 C ATOM 93 CG2 VAL A 6 -8.196 -6.295 0.565 1.00 0.00 C ATOM 0 H VAL A 6 -7.996 -3.661 0.883 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.609 -5.177 1.134 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.527 -5.194 -1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.902 -7.648 -1.335 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.514 -6.565 -1.591 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.714 -7.402 -0.033 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.763 -7.041 0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.761 -6.757 1.451 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.860 -5.485 0.867 1.00 0.00 H new ATOM 103 N LYS A 7 -5.571 -2.995 -1.403 1.00 0.00 N ATOM 104 CA LYS A 7 -4.690 -2.241 -2.338 1.00 0.00 C ATOM 105 C LYS A 7 -3.639 -1.337 -1.619 1.00 0.00 C ATOM 106 O LYS A 7 -2.469 -1.358 -2.010 1.00 0.00 O ATOM 107 CB LYS A 7 -5.529 -1.410 -3.356 1.00 0.00 C ATOM 108 CG LYS A 7 -6.585 -2.129 -4.236 1.00 0.00 C ATOM 109 CD LYS A 7 -6.030 -3.269 -5.116 1.00 0.00 C ATOM 110 CE LYS A 7 -7.105 -3.897 -6.020 1.00 0.00 C ATOM 111 NZ LYS A 7 -6.548 -4.979 -6.850 1.00 0.00 N ATOM 0 H LYS A 7 -6.544 -2.691 -1.430 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.121 -2.996 -2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.045 -0.631 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.830 -0.910 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.361 -2.535 -3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.062 -1.391 -4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.220 -2.883 -5.735 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.602 -4.041 -4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.915 -4.289 -5.405 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.535 -3.129 -6.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.299 -5.380 -7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.792 -4.599 -7.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.160 -5.723 -6.236 1.00 0.00 H new ATOM 124 N MET A 8 -4.035 -0.573 -0.577 1.00 0.00 N ATOM 125 CA MET A 8 -3.112 0.289 0.207 1.00 0.00 C ATOM 126 C MET A 8 -2.088 -0.439 1.139 1.00 0.00 C ATOM 127 O MET A 8 -1.105 0.198 1.529 1.00 0.00 O ATOM 128 CB MET A 8 -3.879 1.396 0.957 1.00 0.00 C ATOM 129 CG MET A 8 -4.691 2.400 0.107 1.00 0.00 C ATOM 130 SD MET A 8 -3.865 2.835 -1.448 1.00 0.00 S ATOM 131 CE MET A 8 -2.556 3.947 -0.888 1.00 0.00 C ATOM 0 H MET A 8 -5.001 -0.534 -0.253 1.00 0.00 H new ATOM 0 HA MET A 8 -2.475 0.738 -0.555 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.563 0.917 1.657 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.160 1.961 1.550 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.670 1.974 -0.114 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.862 3.306 0.688 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.975 4.286 -1.746 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.999 4.808 -0.387 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.903 3.419 -0.193 1.00 0.00 H new ATOM 141 N PHE A 9 -2.277 -1.733 1.492 1.00 0.00 N ATOM 142 CA PHE A 9 -1.322 -2.509 2.334 1.00 0.00 C ATOM 143 C PHE A 9 0.046 -2.719 1.607 1.00 0.00 C ATOM 144 O PHE A 9 1.079 -2.291 2.127 1.00 0.00 O ATOM 145 CB PHE A 9 -2.019 -3.820 2.805 1.00 0.00 C ATOM 146 CG PHE A 9 -1.213 -4.674 3.802 1.00 0.00 C ATOM 147 CD1 PHE A 9 -1.205 -4.354 5.165 1.00 0.00 C ATOM 148 CD2 PHE A 9 -0.472 -5.774 3.352 1.00 0.00 C ATOM 149 CE1 PHE A 9 -0.467 -5.123 6.063 1.00 0.00 C ATOM 150 CE2 PHE A 9 0.266 -6.539 4.251 1.00 0.00 C ATOM 151 CZ PHE A 9 0.268 -6.214 5.605 1.00 0.00 C ATOM 0 H PHE A 9 -3.094 -2.272 1.204 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.060 -1.947 3.231 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.973 -3.560 3.263 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.242 -4.428 1.928 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.773 -3.508 5.522 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.473 -6.030 2.303 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.465 -4.873 7.114 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.837 -7.385 3.898 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.840 -6.809 6.301 1.00 0.00 H new ATOM 161 N LYS A 10 0.029 -3.350 0.416 1.00 0.00 N ATOM 162 CA LYS A 10 1.258 -3.574 -0.410 1.00 0.00 C ATOM 163 C LYS A 10 1.846 -2.284 -1.064 1.00 0.00 C ATOM 164 O LYS A 10 3.070 -2.194 -1.184 1.00 0.00 O ATOM 165 CB LYS A 10 1.037 -4.665 -1.518 1.00 0.00 C ATOM 166 CG LYS A 10 0.715 -6.089 -1.002 1.00 0.00 C ATOM 167 CD LYS A 10 0.335 -7.062 -2.139 1.00 0.00 C ATOM 168 CE LYS A 10 -0.007 -8.495 -1.683 1.00 0.00 C ATOM 169 NZ LYS A 10 1.169 -9.256 -1.215 1.00 0.00 N ATOM 0 H LYS A 10 -0.822 -3.720 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 10 1.994 -3.928 0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.222 -4.340 -2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.934 -4.716 -2.136 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.580 -6.482 -0.467 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.105 -6.035 -0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.521 -6.653 -2.676 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.162 -7.110 -2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.743 -8.447 -0.880 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.472 -9.031 -2.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.872 -10.209 -0.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.863 -9.330 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.601 -8.765 -0.406 1.00 0.00 H new ATOM 182 N THR A 11 1.014 -1.299 -1.478 1.00 0.00 N ATOM 183 CA THR A 11 1.477 -0.012 -2.067 1.00 0.00 C ATOM 184 C THR A 11 2.347 0.817 -1.065 1.00 0.00 C ATOM 185 O THR A 11 3.476 1.186 -1.394 1.00 0.00 O ATOM 186 CB THR A 11 0.259 0.769 -2.651 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.441 -0.035 -3.598 1.00 0.00 O ATOM 188 CG2 THR A 11 0.626 2.074 -3.375 1.00 0.00 C ATOM 0 H THR A 11 -0.001 -1.371 -1.414 1.00 0.00 H new ATOM 0 HA THR A 11 2.150 -0.221 -2.899 1.00 0.00 H new ATOM 0 HB THR A 11 -0.347 1.016 -1.779 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.156 -0.528 -3.144 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.281 2.550 -3.748 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.129 2.746 -2.680 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.290 1.852 -4.211 1.00 0.00 H new ATOM 196 N ASN A 12 1.818 1.071 0.147 1.00 0.00 N ATOM 197 CA ASN A 12 2.519 1.797 1.232 1.00 0.00 C ATOM 198 C ASN A 12 3.772 1.054 1.806 1.00 0.00 C ATOM 199 O ASN A 12 4.776 1.721 2.072 1.00 0.00 O ATOM 200 CB ASN A 12 1.464 2.143 2.329 1.00 0.00 C ATOM 201 CG ASN A 12 1.921 3.205 3.349 1.00 0.00 C ATOM 202 OD1 ASN A 12 1.954 4.400 3.055 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.280 2.798 4.557 1.00 0.00 N ATOM 0 H ASN A 12 0.877 0.775 0.407 1.00 0.00 H new ATOM 0 HA ASN A 12 2.947 2.710 0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.555 2.495 1.841 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.205 1.230 2.866 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.587 3.477 5.253 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.249 1.806 4.791 1.00 0.00 H new ATOM 210 N GLU A 13 3.728 -0.287 1.995 1.00 0.00 N ATOM 211 CA GLU A 13 4.877 -1.086 2.491 1.00 0.00 C ATOM 212 C GLU A 13 6.087 -1.123 1.508 1.00 0.00 C ATOM 213 O GLU A 13 7.200 -0.764 1.903 1.00 0.00 O ATOM 214 CB GLU A 13 4.364 -2.496 2.913 1.00 0.00 C ATOM 215 CG GLU A 13 5.391 -3.452 3.565 1.00 0.00 C ATOM 216 CD GLU A 13 5.996 -2.947 4.880 1.00 0.00 C ATOM 217 OE1 GLU A 13 7.085 -2.378 4.949 1.00 0.00 O ATOM 218 OE2 GLU A 13 5.184 -3.200 5.956 1.00 0.00 O ATOM 0 H GLU A 13 2.895 -0.846 1.808 1.00 0.00 H new ATOM 0 HA GLU A 13 5.291 -0.592 3.370 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.537 -2.361 3.610 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.958 -2.987 2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.907 -4.411 3.749 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.199 -3.633 2.856 1.00 0.00 H new ATOM 226 N ASN A 14 5.853 -1.540 0.250 1.00 0.00 N ATOM 227 CA ASN A 14 6.901 -1.632 -0.803 1.00 0.00 C ATOM 228 C ASN A 14 7.551 -0.279 -1.215 1.00 0.00 C ATOM 229 O ASN A 14 8.781 -0.194 -1.274 1.00 0.00 O ATOM 230 CB ASN A 14 6.393 -2.422 -2.044 1.00 0.00 C ATOM 231 CG ASN A 14 6.132 -3.927 -1.810 1.00 0.00 C ATOM 232 OD1 ASN A 14 7.166 -4.754 -1.870 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 5.003 -4.354 -1.573 1.00 0.00 N flip ATOM 0 H ASN A 14 4.929 -1.826 -0.074 1.00 0.00 H new ATOM 0 HA ASN A 14 7.711 -2.191 -0.334 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.470 -1.961 -2.394 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.125 -2.318 -2.845 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.213 -3.710 -1.529 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.857 -5.352 -1.421 1.00 0.00 H new ATOM 240 N ASN A 15 6.734 0.759 -1.484 1.00 0.00 N ATOM 241 CA ASN A 15 7.210 2.113 -1.842 1.00 0.00 C ATOM 242 C ASN A 15 7.780 2.857 -0.614 1.00 0.00 C ATOM 243 O ASN A 15 8.979 3.126 -0.578 1.00 0.00 O ATOM 244 CB ASN A 15 6.117 2.945 -2.589 1.00 0.00 C ATOM 245 CG ASN A 15 5.719 2.416 -3.982 1.00 0.00 C ATOM 246 OD1 ASN A 15 4.763 1.655 -4.129 1.00 0.00 O ATOM 247 ND2 ASN A 15 6.439 2.805 -5.024 1.00 0.00 N ATOM 0 H ASN A 15 5.717 0.682 -1.459 1.00 0.00 H new ATOM 0 HA ASN A 15 8.032 1.989 -2.547 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.224 2.983 -1.965 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.475 3.969 -2.697 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.203 2.474 -5.959 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.229 3.436 -4.891 1.00 0.00 H new ATOM 254 N ASP A 16 6.950 3.170 0.398 1.00 0.00 N ATOM 255 CA ASP A 16 7.381 3.893 1.633 1.00 0.00 C ATOM 256 C ASP A 16 8.053 5.266 1.283 1.00 0.00 C ATOM 257 O ASP A 16 9.224 5.499 1.595 1.00 0.00 O ATOM 258 CB ASP A 16 8.185 2.948 2.569 1.00 0.00 C ATOM 259 CG ASP A 16 8.378 3.473 3.998 1.00 0.00 C ATOM 260 OD1 ASP A 16 9.337 4.161 4.344 1.00 0.00 O ATOM 261 OD2 ASP A 16 7.359 3.091 4.833 1.00 0.00 O ATOM 0 H ASP A 16 5.958 2.933 0.393 1.00 0.00 H new ATOM 0 HA ASP A 16 6.511 4.179 2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.675 1.986 2.616 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.165 2.769 2.127 1.00 0.00 H new ATOM 267 N LYS A 17 7.272 6.130 0.594 1.00 0.00 N ATOM 268 CA LYS A 17 7.651 7.487 0.123 1.00 0.00 C ATOM 269 C LYS A 17 8.496 7.445 -1.194 1.00 0.00 C ATOM 270 O LYS A 17 8.116 8.097 -2.170 1.00 0.00 O ATOM 271 CB LYS A 17 8.172 8.395 1.263 1.00 0.00 C ATOM 272 CG LYS A 17 8.415 9.882 0.926 1.00 0.00 C ATOM 273 CD LYS A 17 7.132 10.637 0.521 1.00 0.00 C ATOM 274 CE LYS A 17 7.364 12.144 0.313 1.00 0.00 C ATOM 275 NZ LYS A 17 6.120 12.832 -0.075 1.00 0.00 N ATOM 0 H LYS A 17 6.314 5.891 0.338 1.00 0.00 H new ATOM 0 HA LYS A 17 6.743 8.004 -0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.458 8.347 2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.109 7.974 1.629 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.860 10.375 1.791 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.139 9.949 0.114 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.737 10.205 -0.399 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.374 10.494 1.291 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.753 12.584 1.231 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.120 12.294 -0.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.311 13.846 -0.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.763 12.428 -0.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.407 12.709 0.672 1.00 0.00 H new ATOM 288 N SER A 18 9.619 6.702 -1.210 1.00 0.00 N ATOM 289 CA SER A 18 10.486 6.530 -2.401 1.00 0.00 C ATOM 290 C SER A 18 10.490 4.999 -2.701 1.00 0.00 C ATOM 291 O SER A 18 9.594 4.528 -3.409 1.00 0.00 O ATOM 292 CB SER A 18 11.861 7.223 -2.150 1.00 0.00 C ATOM 293 OG SER A 18 12.626 7.232 -3.348 1.00 0.00 O ATOM 0 H SER A 18 9.957 6.198 -0.390 1.00 0.00 H new ATOM 0 HA SER A 18 10.135 7.024 -3.307 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.705 8.244 -1.801 1.00 0.00 H new ATOM 0 HB3 SER A 18 12.405 6.697 -1.365 1.00 0.00 H new ATOM 0 HG SER A 18 13.487 7.670 -3.183 1.00 0.00 H new ATOM 299 N GLU A 19 11.455 4.226 -2.161 1.00 0.00 N ATOM 300 CA GLU A 19 11.542 2.761 -2.333 1.00 0.00 C ATOM 301 C GLU A 19 12.344 2.223 -1.108 1.00 0.00 C ATOM 302 O GLU A 19 13.577 2.158 -1.181 1.00 0.00 O ATOM 303 CB GLU A 19 12.186 2.445 -3.716 1.00 0.00 C ATOM 304 CG GLU A 19 12.334 0.942 -4.002 1.00 0.00 C ATOM 305 CD GLU A 19 12.833 0.642 -5.417 1.00 0.00 C ATOM 306 OE1 GLU A 19 12.083 0.405 -6.363 1.00 0.00 O ATOM 307 OE2 GLU A 19 14.202 0.668 -5.501 1.00 0.00 O ATOM 0 H GLU A 19 12.206 4.607 -1.585 1.00 0.00 H new ATOM 0 HA GLU A 19 10.571 2.265 -2.349 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.579 2.897 -4.501 1.00 0.00 H new ATOM 0 HB3 GLU A 19 13.169 2.913 -3.764 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.026 0.508 -3.280 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.371 0.454 -3.853 1.00 0.00 H new ATOM 315 N LEU A 20 11.670 1.833 0.006 1.00 0.00 N ATOM 316 CA LEU A 20 12.384 1.264 1.195 1.00 0.00 C ATOM 317 C LEU A 20 12.543 -0.281 1.008 1.00 0.00 C ATOM 318 O LEU A 20 13.532 -0.697 0.396 1.00 0.00 O ATOM 319 CB LEU A 20 11.741 1.743 2.549 1.00 0.00 C ATOM 320 CG LEU A 20 12.582 1.464 3.828 1.00 0.00 C ATOM 321 CD1 LEU A 20 13.856 2.332 3.918 1.00 0.00 C ATOM 322 CD2 LEU A 20 11.733 1.656 5.100 1.00 0.00 C ATOM 0 H LEU A 20 10.658 1.897 0.112 1.00 0.00 H new ATOM 0 HA LEU A 20 13.398 1.657 1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.557 2.815 2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.771 1.259 2.661 1.00 0.00 H new ATOM 0 HG LEU A 20 12.902 0.425 3.754 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.398 2.089 4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.493 2.134 3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.578 3.386 3.930 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.345 1.455 5.979 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.365 2.681 5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.888 0.968 5.081 1.00 0.00 H new ATOM 334 N ILE A 21 11.612 -1.115 1.516 1.00 0.00 N ATOM 335 CA ILE A 21 11.679 -2.603 1.389 1.00 0.00 C ATOM 336 C ILE A 21 10.267 -3.049 0.893 1.00 0.00 C ATOM 337 O ILE A 21 10.072 -3.270 -0.302 1.00 0.00 O ATOM 338 CB ILE A 21 12.230 -3.323 2.684 1.00 0.00 C ATOM 339 CG1 ILE A 21 13.649 -2.839 3.123 1.00 0.00 C ATOM 340 CG2 ILE A 21 12.248 -4.867 2.510 1.00 0.00 C ATOM 341 CD1 ILE A 21 14.103 -3.266 4.529 1.00 0.00 C ATOM 0 H ILE A 21 10.792 -0.787 2.026 1.00 0.00 H new ATOM 0 HA ILE A 21 12.425 -2.919 0.660 1.00 0.00 H new ATOM 0 HB ILE A 21 11.534 -3.045 3.476 1.00 0.00 H new ATOM 0 HG12 ILE A 21 14.377 -3.208 2.400 1.00 0.00 H new ATOM 0 HG13 ILE A 21 13.672 -1.751 3.071 1.00 0.00 H new ATOM 0 HG21 ILE A 21 12.632 -5.331 3.418 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.236 -5.224 2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 21 12.889 -5.131 1.669 1.00 0.00 H new ATOM 0 HD11 ILE A 21 15.101 -2.873 4.724 1.00 0.00 H new ATOM 0 HD12 ILE A 21 13.407 -2.874 5.271 1.00 0.00 H new ATOM 0 HD13 ILE A 21 14.123 -4.354 4.590 1.00 0.00 H new TER 353 ILE A 21