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+ 161:sc= 0.00984 (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=-0.22) 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 90:sc= 0.774 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.122 X(o=0.12,f=0) USER MOD Single : A 15 ASN : amide:sc= 0.0641 X(o=0.064,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 -18.438 -4.818 -0.294 1.00 0.00 N ATOM 2 CA TYR A 1 -17.323 -4.739 -1.291 1.00 0.00 C ATOM 3 C TYR A 1 -16.446 -3.458 -1.128 1.00 0.00 C ATOM 4 O TYR A 1 -16.583 -2.491 -1.885 1.00 0.00 O ATOM 5 CB TYR A 1 -17.722 -5.013 -2.778 1.00 0.00 C ATOM 6 CG TYR A 1 -18.400 -6.369 -3.056 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.631 -7.532 -3.181 1.00 0.00 C ATOM 8 CD2 TYR A 1 -19.791 -6.452 -3.187 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.245 -8.758 -3.427 1.00 0.00 C ATOM 10 CE2 TYR A 1 -20.403 -7.679 -3.432 1.00 0.00 C ATOM 11 CZ TYR A 1 -19.630 -8.832 -3.553 1.00 0.00 C ATOM 12 OH TYR A 1 -20.234 -10.040 -3.795 1.00 0.00 O ATOM 0 H1 TYR A 1 -19.160 -5.486 -0.633 1.00 0.00 H new ATOM 0 H2 TYR A 1 -18.064 -5.146 0.619 1.00 0.00 H new ATOM 0 H3 TYR A 1 -18.865 -3.877 -0.175 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.694 -5.591 -1.031 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -18.394 -4.219 -3.105 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -16.825 -4.945 -3.393 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.556 -7.479 -3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -20.393 -5.560 -3.098 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.646 -9.652 -3.520 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -21.477 -7.737 -3.528 1.00 0.00 H new ATOM 0 HH TYR A 1 -21.204 -9.915 -3.854 1.00 0.00 H new ATOM 22 N ASP A 2 -15.532 -3.478 -0.137 1.00 0.00 N ATOM 23 CA ASP A 2 -14.615 -2.336 0.147 1.00 0.00 C ATOM 24 C ASP A 2 -13.280 -2.486 -0.644 1.00 0.00 C ATOM 25 O ASP A 2 -12.700 -3.574 -0.737 1.00 0.00 O ATOM 26 CB ASP A 2 -14.365 -2.207 1.679 1.00 0.00 C ATOM 27 CG ASP A 2 -13.687 -0.893 2.108 1.00 0.00 C ATOM 28 OD1 ASP A 2 -12.481 -0.795 2.335 1.00 0.00 O ATOM 29 OD2 ASP A 2 -14.577 0.147 2.197 1.00 0.00 O ATOM 0 H ASP A 2 -15.403 -4.274 0.488 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.090 -1.415 -0.191 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -15.319 -2.295 2.198 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.746 -3.043 2.005 1.00 0.00 H new ATOM 35 N ASN A 3 -12.817 -1.357 -1.208 1.00 0.00 N ATOM 36 CA ASN A 3 -11.542 -1.274 -1.959 1.00 0.00 C ATOM 37 C ASN A 3 -10.944 0.137 -1.672 1.00 0.00 C ATOM 38 O ASN A 3 -10.942 1.021 -2.534 1.00 0.00 O ATOM 39 CB ASN A 3 -11.766 -1.624 -3.460 1.00 0.00 C ATOM 40 CG ASN A 3 -10.498 -1.662 -4.336 1.00 0.00 C ATOM 41 OD1 ASN A 3 -10.264 -0.771 -5.151 1.00 0.00 O ATOM 42 ND2 ASN A 3 -9.668 -2.685 -4.197 1.00 0.00 N ATOM 0 H ASN A 3 -13.316 -0.469 -1.158 1.00 0.00 H new ATOM 0 HA ASN A 3 -10.808 -2.012 -1.636 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -12.254 -2.597 -3.518 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -12.456 -0.895 -3.885 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.825 -2.739 -4.769 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.872 -3.418 -3.518 1.00 0.00 H new ATOM 49 N ILE A 4 -10.444 0.318 -0.433 1.00 0.00 N ATOM 50 CA ILE A 4 -9.833 1.559 0.077 1.00 0.00 C ATOM 51 C ILE A 4 -8.563 1.100 0.871 1.00 0.00 C ATOM 52 O ILE A 4 -7.452 1.183 0.342 1.00 0.00 O ATOM 53 CB ILE A 4 -10.875 2.450 0.838 1.00 0.00 C ATOM 54 CG1 ILE A 4 -12.120 2.931 0.027 1.00 0.00 C ATOM 55 CG2 ILE A 4 -10.218 3.650 1.549 1.00 0.00 C ATOM 56 CD1 ILE A 4 -11.875 3.917 -1.130 1.00 0.00 C ATOM 0 H ILE A 4 -10.456 -0.425 0.265 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.508 2.245 -0.705 1.00 0.00 H new ATOM 0 HB ILE A 4 -11.272 1.750 1.573 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.617 2.051 -0.380 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -12.817 3.396 0.724 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.984 4.234 2.060 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.491 3.289 2.276 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.714 4.277 0.814 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.825 4.165 -1.604 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -11.415 4.826 -0.742 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -11.212 3.459 -1.864 1.00 0.00 H new ATOM 68 N LEU A 5 -8.743 0.603 2.116 1.00 0.00 N ATOM 69 CA LEU A 5 -7.645 0.127 2.999 1.00 0.00 C ATOM 70 C LEU A 5 -6.888 -1.157 2.541 1.00 0.00 C ATOM 71 O LEU A 5 -5.693 -1.263 2.830 1.00 0.00 O ATOM 72 CB LEU A 5 -8.154 -0.082 4.468 1.00 0.00 C ATOM 73 CG LEU A 5 -8.706 1.117 5.298 1.00 0.00 C ATOM 74 CD1 LEU A 5 -7.805 2.368 5.266 1.00 0.00 C ATOM 75 CD2 LEU A 5 -10.173 1.471 4.983 1.00 0.00 C ATOM 0 H LEU A 5 -9.665 0.519 2.544 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.914 0.933 2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.941 -0.835 4.431 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.328 -0.512 5.035 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.688 0.749 6.324 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.257 3.157 5.866 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.824 2.120 5.672 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.696 2.712 4.237 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.484 2.314 5.600 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.265 1.738 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.809 0.611 5.196 1.00 0.00 H new ATOM 87 N VAL A 6 -7.548 -2.118 1.853 1.00 0.00 N ATOM 88 CA VAL A 6 -6.894 -3.365 1.332 1.00 0.00 C ATOM 89 C VAL A 6 -5.772 -3.023 0.296 1.00 0.00 C ATOM 90 O VAL A 6 -4.644 -3.502 0.451 1.00 0.00 O ATOM 91 CB VAL A 6 -7.929 -4.440 0.825 1.00 0.00 C ATOM 92 CG1 VAL A 6 -7.261 -5.801 0.513 1.00 0.00 C ATOM 93 CG2 VAL A 6 -9.097 -4.689 1.800 1.00 0.00 C ATOM 0 H VAL A 6 -8.544 -2.062 1.639 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.398 -3.850 2.173 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.331 -4.004 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.017 -6.507 0.168 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.508 -5.667 -0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.788 -6.189 1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.766 -5.441 1.382 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.706 -5.042 2.754 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -9.646 -3.760 1.955 1.00 0.00 H new ATOM 103 N LYS A 7 -6.082 -2.198 -0.724 1.00 0.00 N ATOM 104 CA LYS A 7 -5.082 -1.757 -1.739 1.00 0.00 C ATOM 105 C LYS A 7 -4.012 -0.752 -1.196 1.00 0.00 C ATOM 106 O LYS A 7 -2.836 -0.899 -1.539 1.00 0.00 O ATOM 107 CB LYS A 7 -5.753 -1.274 -3.054 1.00 0.00 C ATOM 108 CG LYS A 7 -6.639 -0.008 -2.991 1.00 0.00 C ATOM 109 CD LYS A 7 -7.085 0.473 -4.385 1.00 0.00 C ATOM 110 CE LYS A 7 -7.913 1.768 -4.328 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.382 2.168 -5.666 1.00 0.00 N ATOM 0 H LYS A 7 -7.017 -1.819 -0.874 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.511 -2.653 -1.985 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.965 -1.095 -3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.364 -2.091 -3.438 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.520 -0.215 -2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.089 0.791 -2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.205 0.636 -5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.674 -0.309 -4.864 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.769 1.625 -3.669 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.310 2.568 -3.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.937 3.045 -5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.563 2.328 -6.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.977 1.414 -6.065 1.00 0.00 H new ATOM 124 N MET A 8 -4.395 0.230 -0.350 1.00 0.00 N ATOM 125 CA MET A 8 -3.453 1.207 0.256 1.00 0.00 C ATOM 126 C MET A 8 -2.466 0.649 1.331 1.00 0.00 C ATOM 127 O MET A 8 -1.445 1.302 1.570 1.00 0.00 O ATOM 128 CB MET A 8 -4.185 2.475 0.741 1.00 0.00 C ATOM 129 CG MET A 8 -4.949 3.305 -0.316 1.00 0.00 C ATOM 130 SD MET A 8 -4.113 3.340 -1.925 1.00 0.00 S ATOM 131 CE MET A 8 -2.762 4.501 -1.624 1.00 0.00 C ATOM 0 H MET A 8 -5.365 0.370 -0.066 1.00 0.00 H new ATOM 0 HA MET A 8 -2.792 1.474 -0.569 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.894 2.179 1.514 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.451 3.127 1.215 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.950 2.892 -0.441 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.069 4.325 0.048 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.170 4.614 -2.532 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.172 5.469 -1.335 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.128 4.122 -0.823 1.00 0.00 H new ATOM 141 N PHE A 9 -2.726 -0.519 1.969 1.00 0.00 N ATOM 142 CA PHE A 9 -1.801 -1.131 2.964 1.00 0.00 C ATOM 143 C PHE A 9 -0.491 -1.615 2.269 1.00 0.00 C ATOM 144 O PHE A 9 0.585 -1.130 2.621 1.00 0.00 O ATOM 145 CB PHE A 9 -2.542 -2.230 3.783 1.00 0.00 C ATOM 146 CG PHE A 9 -1.707 -2.877 4.907 1.00 0.00 C ATOM 147 CD1 PHE A 9 -1.552 -2.230 6.138 1.00 0.00 C ATOM 148 CD2 PHE A 9 -1.063 -4.102 4.691 1.00 0.00 C ATOM 149 CE1 PHE A 9 -0.765 -2.800 7.137 1.00 0.00 C ATOM 150 CE2 PHE A 9 -0.275 -4.668 5.690 1.00 0.00 C ATOM 151 CZ PHE A 9 -0.129 -4.018 6.913 1.00 0.00 C ATOM 0 H PHE A 9 -3.575 -1.062 1.812 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.484 -0.383 3.691 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.438 -1.792 4.222 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.871 -3.012 3.099 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.044 -1.285 6.315 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.178 -4.610 3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.648 -2.297 8.085 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.223 -5.611 5.516 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.479 -4.460 7.689 1.00 0.00 H new ATOM 161 N LYS A 10 -0.596 -2.530 1.283 1.00 0.00 N ATOM 162 CA LYS A 10 0.582 -3.035 0.509 1.00 0.00 C ATOM 163 C LYS A 10 1.278 -1.979 -0.405 1.00 0.00 C ATOM 164 O LYS A 10 2.501 -2.048 -0.551 1.00 0.00 O ATOM 165 CB LYS A 10 0.228 -4.307 -0.340 1.00 0.00 C ATOM 166 CG LYS A 10 -0.207 -5.555 0.469 1.00 0.00 C ATOM 167 CD LYS A 10 -0.689 -6.708 -0.433 1.00 0.00 C ATOM 168 CE LYS A 10 -1.113 -7.952 0.369 1.00 0.00 C ATOM 169 NZ LYS A 10 -1.571 -9.036 -0.518 1.00 0.00 N ATOM 0 H LYS A 10 -1.484 -2.942 0.995 1.00 0.00 H new ATOM 0 HA LYS A 10 1.303 -3.294 1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.573 -4.048 -1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.097 -4.572 -0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.630 -5.899 1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.006 -5.278 1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.530 -6.365 -1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.108 -6.981 -1.124 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.274 -8.302 0.970 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.911 -7.685 1.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.849 -9.859 0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.387 -8.709 -1.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.800 -9.307 -1.162 1.00 0.00 H new ATOM 182 N THR A 11 0.543 -1.017 -1.008 1.00 0.00 N ATOM 183 CA THR A 11 1.127 0.059 -1.855 1.00 0.00 C ATOM 184 C THR A 11 2.087 0.980 -1.030 1.00 0.00 C ATOM 185 O THR A 11 3.262 1.108 -1.377 1.00 0.00 O ATOM 186 CB THR A 11 -0.011 0.817 -2.608 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.782 -0.094 -3.387 1.00 0.00 O ATOM 188 CG2 THR A 11 0.481 1.908 -3.572 1.00 0.00 C ATOM 0 H THR A 11 -0.472 -0.961 -0.924 1.00 0.00 H new ATOM 0 HA THR A 11 1.763 -0.381 -2.623 1.00 0.00 H new ATOM 0 HB THR A 11 -0.592 1.291 -1.817 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.523 -0.440 -2.847 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.375 2.383 -4.052 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.047 2.656 -3.017 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.121 1.460 -4.332 1.00 0.00 H new ATOM 196 N ASN A 12 1.580 1.572 0.066 1.00 0.00 N ATOM 197 CA ASN A 12 2.360 2.434 0.984 1.00 0.00 C ATOM 198 C ASN A 12 3.482 1.700 1.794 1.00 0.00 C ATOM 199 O ASN A 12 4.558 2.281 1.965 1.00 0.00 O ATOM 200 CB ASN A 12 1.339 3.176 1.901 1.00 0.00 C ATOM 201 CG ASN A 12 1.918 4.384 2.665 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.161 5.446 2.092 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.149 4.251 3.963 1.00 0.00 N ATOM 0 H ASN A 12 0.605 1.466 0.346 1.00 0.00 H new ATOM 0 HA ASN A 12 2.933 3.143 0.386 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.503 3.517 1.290 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.937 2.465 2.623 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.531 5.032 4.496 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.945 3.367 4.429 1.00 0.00 H new ATOM 210 N GLU A 13 3.251 0.460 2.286 1.00 0.00 N ATOM 211 CA GLU A 13 4.247 -0.318 3.066 1.00 0.00 C ATOM 212 C GLU A 13 5.483 -0.786 2.240 1.00 0.00 C ATOM 213 O GLU A 13 6.616 -0.498 2.636 1.00 0.00 O ATOM 214 CB GLU A 13 3.501 -1.469 3.799 1.00 0.00 C ATOM 215 CG GLU A 13 4.326 -2.232 4.857 1.00 0.00 C ATOM 216 CD GLU A 13 3.484 -3.270 5.607 1.00 0.00 C ATOM 217 OE1 GLU A 13 3.288 -4.412 5.193 1.00 0.00 O ATOM 218 OE2 GLU A 13 2.978 -2.776 6.782 1.00 0.00 O ATOM 0 H GLU A 13 2.367 -0.032 2.154 1.00 0.00 H new ATOM 0 HA GLU A 13 4.701 0.339 3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.617 -1.054 4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.150 -2.183 3.054 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.166 -2.729 4.372 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.745 -1.522 5.570 1.00 0.00 H new ATOM 226 N ASN A 14 5.257 -1.479 1.108 1.00 0.00 N ATOM 227 CA ASN A 14 6.335 -1.990 0.219 1.00 0.00 C ATOM 228 C ASN A 14 7.169 -0.892 -0.504 1.00 0.00 C ATOM 229 O ASN A 14 8.402 -0.945 -0.462 1.00 0.00 O ATOM 230 CB ASN A 14 5.798 -3.055 -0.780 1.00 0.00 C ATOM 231 CG ASN A 14 5.422 -4.412 -0.146 1.00 0.00 C ATOM 232 OD1 ASN A 14 6.291 -5.212 0.200 1.00 0.00 O ATOM 233 ND2 ASN A 14 4.141 -4.704 0.020 1.00 0.00 N ATOM 0 H ASN A 14 4.319 -1.705 0.777 1.00 0.00 H new ATOM 0 HA ASN A 14 7.043 -2.473 0.893 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.920 -2.650 -1.283 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.554 -3.226 -1.547 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.871 -5.595 0.436 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.425 -4.038 -0.268 1.00 0.00 H new ATOM 240 N ASN A 15 6.508 0.088 -1.151 1.00 0.00 N ATOM 241 CA ASN A 15 7.177 1.218 -1.840 1.00 0.00 C ATOM 242 C ASN A 15 7.834 2.212 -0.858 1.00 0.00 C ATOM 243 O ASN A 15 9.045 2.413 -0.933 1.00 0.00 O ATOM 244 CB ASN A 15 6.228 1.941 -2.848 1.00 0.00 C ATOM 245 CG ASN A 15 5.890 1.128 -4.114 1.00 0.00 C ATOM 246 OD1 ASN A 15 6.726 0.957 -5.002 1.00 0.00 O ATOM 247 ND2 ASN A 15 4.674 0.618 -4.229 1.00 0.00 N ATOM 0 H ASN A 15 5.490 0.121 -1.213 1.00 0.00 H new ATOM 0 HA ASN A 15 7.986 0.777 -2.422 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.299 2.192 -2.335 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.689 2.881 -3.149 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.423 0.079 -5.058 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.988 0.764 -3.489 1.00 0.00 H new ATOM 254 N ASP A 16 7.067 2.819 0.066 1.00 0.00 N ATOM 255 CA ASP A 16 7.592 3.803 1.061 1.00 0.00 C ATOM 256 C ASP A 16 8.302 5.004 0.342 1.00 0.00 C ATOM 257 O ASP A 16 9.501 5.235 0.515 1.00 0.00 O ATOM 258 CB ASP A 16 8.402 3.082 2.175 1.00 0.00 C ATOM 259 CG ASP A 16 8.675 3.931 3.425 1.00 0.00 C ATOM 260 OD1 ASP A 16 7.864 4.062 4.342 1.00 0.00 O ATOM 261 OD2 ASP A 16 9.914 4.519 3.400 1.00 0.00 O ATOM 0 H ASP A 16 6.065 2.649 0.153 1.00 0.00 H new ATOM 0 HA ASP A 16 6.770 4.275 1.599 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.862 2.184 2.474 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.355 2.757 1.759 1.00 0.00 H new ATOM 267 N LYS A 17 7.509 5.714 -0.495 1.00 0.00 N ATOM 268 CA LYS A 17 7.901 6.887 -1.316 1.00 0.00 C ATOM 269 C LYS A 17 8.594 6.460 -2.652 1.00 0.00 C ATOM 270 O LYS A 17 8.133 6.867 -3.723 1.00 0.00 O ATOM 271 CB LYS A 17 8.586 8.003 -0.494 1.00 0.00 C ATOM 272 CG LYS A 17 8.860 9.340 -1.216 1.00 0.00 C ATOM 273 CD LYS A 17 7.574 10.054 -1.691 1.00 0.00 C ATOM 274 CE LYS A 17 7.786 11.466 -2.271 1.00 0.00 C ATOM 275 NZ LYS A 17 8.471 11.462 -3.578 1.00 0.00 N ATOM 0 H LYS A 17 6.526 5.472 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 17 6.992 7.386 -1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.966 8.210 0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.536 7.617 -0.125 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.408 10.002 -0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.503 9.155 -2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.092 9.436 -2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.884 10.123 -0.850 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.819 11.957 -2.377 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.368 12.058 -1.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.583 12.440 -3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.407 11.020 -3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.906 10.923 -4.265 1.00 0.00 H new ATOM 288 N SER A 18 9.680 5.668 -2.584 1.00 0.00 N ATOM 289 CA SER A 18 10.404 5.147 -3.769 1.00 0.00 C ATOM 290 C SER A 18 10.405 3.596 -3.615 1.00 0.00 C ATOM 291 O SER A 18 9.470 2.944 -4.092 1.00 0.00 O ATOM 292 CB SER A 18 11.785 5.861 -3.900 1.00 0.00 C ATOM 293 OG SER A 18 12.399 5.509 -5.133 1.00 0.00 O ATOM 0 H SER A 18 10.087 5.366 -1.699 1.00 0.00 H new ATOM 0 HA SER A 18 9.935 5.366 -4.728 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.652 6.941 -3.846 1.00 0.00 H new ATOM 0 HB3 SER A 18 12.431 5.578 -3.069 1.00 0.00 H new ATOM 0 HG SER A 18 13.265 5.962 -5.209 1.00 0.00 H new ATOM 299 N GLU A 19 11.417 3.010 -2.945 1.00 0.00 N ATOM 300 CA GLU A 19 11.521 1.560 -2.686 1.00 0.00 C ATOM 301 C GLU A 19 12.399 1.413 -1.406 1.00 0.00 C ATOM 302 O GLU A 19 13.626 1.305 -1.523 1.00 0.00 O ATOM 303 CB GLU A 19 12.094 0.856 -3.952 1.00 0.00 C ATOM 304 CG GLU A 19 12.251 -0.665 -3.798 1.00 0.00 C ATOM 305 CD GLU A 19 12.683 -1.361 -5.090 1.00 0.00 C ATOM 306 OE1 GLU A 19 11.890 -1.857 -5.890 1.00 0.00 O ATOM 307 OE2 GLU A 19 14.046 -1.367 -5.247 1.00 0.00 O ATOM 0 H GLU A 19 12.199 3.541 -2.562 1.00 0.00 H new ATOM 0 HA GLU A 19 10.563 1.075 -2.500 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.438 1.060 -4.798 1.00 0.00 H new ATOM 0 HB3 GLU A 19 13.065 1.290 -4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.985 -0.871 -3.019 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.304 -1.089 -3.464 1.00 0.00 H new ATOM 315 N LEU A 20 11.791 1.411 -0.192 1.00 0.00 N ATOM 316 CA LEU A 20 12.561 1.228 1.081 1.00 0.00 C ATOM 317 C LEU A 20 12.559 -0.279 1.482 1.00 0.00 C ATOM 318 O LEU A 20 13.598 -0.933 1.352 1.00 0.00 O ATOM 319 CB LEU A 20 12.101 2.229 2.201 1.00 0.00 C ATOM 320 CG LEU A 20 13.114 2.605 3.322 1.00 0.00 C ATOM 321 CD1 LEU A 20 13.556 1.425 4.208 1.00 0.00 C ATOM 322 CD2 LEU A 20 14.336 3.389 2.799 1.00 0.00 C ATOM 0 H LEU A 20 10.787 1.531 -0.061 1.00 0.00 H new ATOM 0 HA LEU A 20 13.606 1.496 0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.789 3.152 1.713 1.00 0.00 H new ATOM 0 HB3 LEU A 20 11.217 1.807 2.680 1.00 0.00 H new ATOM 0 HG LEU A 20 12.542 3.272 3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.261 1.779 4.960 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.685 0.994 4.701 1.00 0.00 H new ATOM 0 HD13 LEU A 20 14.036 0.666 3.590 1.00 0.00 H new ATOM 0 HD21 LEU A 20 15.003 3.620 3.630 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.868 2.785 2.064 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.001 4.316 2.334 1.00 0.00 H new ATOM 334 N ILE A 21 11.419 -0.818 1.957 1.00 0.00 N ATOM 335 CA ILE A 21 11.302 -2.247 2.371 1.00 0.00 C ATOM 336 C ILE A 21 9.843 -2.715 2.091 1.00 0.00 C ATOM 337 O ILE A 21 8.876 -2.226 2.675 1.00 0.00 O ATOM 338 CB ILE A 21 11.814 -2.493 3.842 1.00 0.00 C ATOM 339 CG1 ILE A 21 11.944 -3.997 4.227 1.00 0.00 C ATOM 340 CG2 ILE A 21 11.003 -1.762 4.943 1.00 0.00 C ATOM 341 CD1 ILE A 21 12.978 -4.801 3.423 1.00 0.00 C ATOM 0 H ILE A 21 10.555 -0.288 2.067 1.00 0.00 H new ATOM 0 HA ILE A 21 11.968 -2.873 1.777 1.00 0.00 H new ATOM 0 HB ILE A 21 12.810 -2.052 3.810 1.00 0.00 H new ATOM 0 HG12 ILE A 21 12.202 -4.062 5.284 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.969 -4.470 4.107 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.428 -1.991 5.920 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.044 -0.686 4.772 1.00 0.00 H new ATOM 0 HG23 ILE A 21 9.965 -2.095 4.912 1.00 0.00 H new ATOM 0 HD11 ILE A 21 12.987 -5.834 3.772 1.00 0.00 H new ATOM 0 HD12 ILE A 21 12.715 -4.777 2.365 1.00 0.00 H new ATOM 0 HD13 ILE A 21 13.967 -4.363 3.561 1.00 0.00 H new TER 353 ILE A 21