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 Set 1.1: A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (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 10 LYS NZ :NH3+ 146:sc= 0.00647 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 92:sc= 0.792 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) 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 -15.827 0.564 2.161 1.00 0.00 N ATOM 2 CA TYR A 1 -15.623 -0.086 0.836 1.00 0.00 C ATOM 3 C TYR A 1 -14.335 -0.949 0.923 1.00 0.00 C ATOM 4 O TYR A 1 -13.232 -0.418 1.099 1.00 0.00 O ATOM 5 CB TYR A 1 -15.513 0.948 -0.325 1.00 0.00 C ATOM 6 CG TYR A 1 -16.818 1.688 -0.675 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.787 1.070 -1.474 1.00 0.00 C ATOM 8 CD2 TYR A 1 -17.053 2.980 -0.189 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.975 1.732 -1.776 1.00 0.00 C ATOM 10 CE2 TYR A 1 -18.242 3.639 -0.491 1.00 0.00 C ATOM 11 CZ TYR A 1 -19.203 3.017 -1.285 1.00 0.00 C ATOM 12 OH TYR A 1 -20.373 3.667 -1.583 1.00 0.00 O ATOM 0 H1 TYR A 1 -16.686 1.150 2.132 1.00 0.00 H new ATOM 0 H2 TYR A 1 -15.932 -0.167 2.894 1.00 0.00 H new ATOM 0 H3 TYR A 1 -15.006 1.163 2.384 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.491 -0.705 0.608 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.756 1.686 -0.061 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -15.157 0.432 -1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -17.613 0.076 -1.858 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.309 3.468 0.423 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -19.720 1.249 -2.391 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.419 4.634 -0.109 1.00 0.00 H new ATOM 0 HH TYR A 1 -20.372 4.552 -1.162 1.00 0.00 H new ATOM 22 N ASP A 2 -14.497 -2.279 0.787 1.00 0.00 N ATOM 23 CA ASP A 2 -13.366 -3.247 0.801 1.00 0.00 C ATOM 24 C ASP A 2 -13.322 -3.927 -0.595 1.00 0.00 C ATOM 25 O ASP A 2 -13.987 -4.943 -0.824 1.00 0.00 O ATOM 26 CB ASP A 2 -13.541 -4.225 1.997 1.00 0.00 C ATOM 27 CG ASP A 2 -12.345 -5.156 2.247 1.00 0.00 C ATOM 28 OD1 ASP A 2 -11.419 -4.881 3.008 1.00 0.00 O ATOM 29 OD2 ASP A 2 -12.436 -6.322 1.530 1.00 0.00 O ATOM 0 H ASP A 2 -15.409 -2.719 0.664 1.00 0.00 H new ATOM 0 HA ASP A 2 -12.399 -2.770 0.960 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.726 -3.643 2.900 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -14.428 -4.834 1.823 1.00 0.00 H new ATOM 35 N ASN A 3 -12.542 -3.339 -1.526 1.00 0.00 N ATOM 36 CA ASN A 3 -12.386 -3.854 -2.906 1.00 0.00 C ATOM 37 C ASN A 3 -11.099 -3.246 -3.540 1.00 0.00 C ATOM 38 O ASN A 3 -11.144 -2.154 -4.110 1.00 0.00 O ATOM 39 CB ASN A 3 -13.664 -3.674 -3.786 1.00 0.00 C ATOM 40 CG ASN A 3 -14.270 -2.257 -3.934 1.00 0.00 C ATOM 41 OD1 ASN A 3 -14.849 -1.707 -2.998 1.00 0.00 O ATOM 42 ND2 ASN A 3 -14.166 -1.650 -5.107 1.00 0.00 N ATOM 0 H ASN A 3 -12.002 -2.493 -1.344 1.00 0.00 H new ATOM 0 HA ASN A 3 -12.262 -4.936 -2.857 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -13.431 -4.040 -4.786 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -14.439 -4.324 -3.381 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.567 -0.721 -5.238 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.685 -2.111 -5.879 1.00 0.00 H new ATOM 49 N ILE A 4 -9.972 -3.981 -3.406 1.00 0.00 N ATOM 50 CA ILE A 4 -8.610 -3.673 -3.947 1.00 0.00 C ATOM 51 C ILE A 4 -7.857 -2.382 -3.469 1.00 0.00 C ATOM 52 O ILE A 4 -6.650 -2.447 -3.223 1.00 0.00 O ATOM 53 CB ILE A 4 -8.500 -3.985 -5.486 1.00 0.00 C ATOM 54 CG1 ILE A 4 -7.042 -4.360 -5.903 1.00 0.00 C ATOM 55 CG2 ILE A 4 -9.063 -2.883 -6.413 1.00 0.00 C ATOM 56 CD1 ILE A 4 -6.898 -5.101 -7.242 1.00 0.00 C ATOM 0 H ILE A 4 -9.979 -4.860 -2.888 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.992 -4.393 -3.411 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.145 -4.852 -5.630 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.451 -3.445 -5.950 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.608 -4.979 -5.118 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.943 -3.186 -7.453 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.121 -2.732 -6.198 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.522 -1.952 -6.242 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.845 -5.311 -7.430 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.453 -6.038 -7.201 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.294 -4.480 -8.046 1.00 0.00 H new ATOM 68 N LEU A 5 -8.552 -1.244 -3.331 1.00 0.00 N ATOM 69 CA LEU A 5 -7.976 0.054 -2.900 1.00 0.00 C ATOM 70 C LEU A 5 -7.713 0.272 -1.386 1.00 0.00 C ATOM 71 O LEU A 5 -6.712 0.916 -1.061 1.00 0.00 O ATOM 72 CB LEU A 5 -8.836 1.231 -3.468 1.00 0.00 C ATOM 73 CG LEU A 5 -8.939 1.371 -5.016 1.00 0.00 C ATOM 74 CD1 LEU A 5 -9.968 2.455 -5.396 1.00 0.00 C ATOM 75 CD2 LEU A 5 -7.585 1.674 -5.690 1.00 0.00 C ATOM 0 H LEU A 5 -9.553 -1.191 -3.518 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.971 0.030 -3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.847 1.129 -3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.431 2.163 -3.073 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.270 0.401 -5.388 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.025 2.538 -6.481 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.946 2.182 -5.001 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.660 3.412 -4.975 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.726 1.759 -6.767 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.186 2.611 -5.301 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.885 0.866 -5.479 1.00 0.00 H new ATOM 87 N VAL A 6 -8.575 -0.221 -0.471 1.00 0.00 N ATOM 88 CA VAL A 6 -8.365 -0.088 1.010 1.00 0.00 C ATOM 89 C VAL A 6 -7.024 -0.713 1.519 1.00 0.00 C ATOM 90 O VAL A 6 -6.242 -0.054 2.210 1.00 0.00 O ATOM 91 CB VAL A 6 -9.672 -0.532 1.769 1.00 0.00 C ATOM 92 CG1 VAL A 6 -9.842 -2.035 2.055 1.00 0.00 C ATOM 93 CG2 VAL A 6 -9.820 0.238 3.095 1.00 0.00 C ATOM 0 H VAL A 6 -9.430 -0.719 -0.721 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.211 0.963 1.254 1.00 0.00 H new ATOM 0 HB VAL A 6 -10.459 -0.286 1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.782 -2.201 2.581 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.850 -2.586 1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.014 -2.384 2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -10.729 -0.084 3.603 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.958 0.036 3.731 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -9.878 1.307 2.890 1.00 0.00 H new ATOM 103 N LYS A 7 -6.787 -1.973 1.131 1.00 0.00 N ATOM 104 CA LYS A 7 -5.549 -2.732 1.461 1.00 0.00 C ATOM 105 C LYS A 7 -4.278 -2.233 0.701 1.00 0.00 C ATOM 106 O LYS A 7 -3.222 -2.126 1.329 1.00 0.00 O ATOM 107 CB LYS A 7 -5.767 -4.268 1.344 1.00 0.00 C ATOM 108 CG LYS A 7 -6.346 -4.803 0.013 1.00 0.00 C ATOM 109 CD LYS A 7 -6.434 -6.342 -0.052 1.00 0.00 C ATOM 110 CE LYS A 7 -7.122 -6.893 -1.318 1.00 0.00 C ATOM 111 NZ LYS A 7 -6.325 -6.709 -2.546 1.00 0.00 N ATOM 0 H LYS A 7 -7.450 -2.510 0.572 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.337 -2.520 2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.809 -4.759 1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.433 -4.577 2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.342 -4.385 -0.134 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.727 -4.448 -0.811 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.426 -6.753 0.006 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.975 -6.699 0.824 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.323 -7.955 -1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.086 -6.400 -1.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.843 -7.100 -3.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.154 -5.695 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.415 -7.202 -2.446 1.00 0.00 H new ATOM 124 N MET A 8 -4.371 -1.912 -0.608 1.00 0.00 N ATOM 125 CA MET A 8 -3.230 -1.385 -1.403 1.00 0.00 C ATOM 126 C MET A 8 -2.774 0.076 -1.078 1.00 0.00 C ATOM 127 O MET A 8 -1.638 0.416 -1.425 1.00 0.00 O ATOM 128 CB MET A 8 -3.438 -1.599 -2.914 1.00 0.00 C ATOM 129 CG MET A 8 -3.603 -3.049 -3.415 1.00 0.00 C ATOM 130 SD MET A 8 -2.477 -4.184 -2.566 1.00 0.00 S ATOM 131 CE MET A 8 -2.651 -5.663 -3.584 1.00 0.00 C ATOM 0 H MET A 8 -5.233 -2.009 -1.145 1.00 0.00 H new ATOM 0 HA MET A 8 -2.387 -1.993 -1.074 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.323 -1.037 -3.214 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.589 -1.158 -3.436 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.632 -3.373 -3.259 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.416 -3.086 -4.488 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.016 -6.455 -3.187 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.690 -5.992 -3.574 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.352 -5.437 -4.608 1.00 0.00 H new ATOM 141 N PHE A 9 -3.602 0.929 -0.428 1.00 0.00 N ATOM 142 CA PHE A 9 -3.213 2.314 -0.043 1.00 0.00 C ATOM 143 C PHE A 9 -2.103 2.296 1.053 1.00 0.00 C ATOM 144 O PHE A 9 -1.013 2.812 0.802 1.00 0.00 O ATOM 145 CB PHE A 9 -4.481 3.137 0.340 1.00 0.00 C ATOM 146 CG PHE A 9 -4.217 4.614 0.698 1.00 0.00 C ATOM 147 CD1 PHE A 9 -4.051 5.571 -0.310 1.00 0.00 C ATOM 148 CD2 PHE A 9 -4.095 5.004 2.038 1.00 0.00 C ATOM 149 CE1 PHE A 9 -3.765 6.895 0.018 1.00 0.00 C ATOM 150 CE2 PHE A 9 -3.806 6.327 2.363 1.00 0.00 C ATOM 151 CZ PHE A 9 -3.644 7.271 1.353 1.00 0.00 C ATOM 0 H PHE A 9 -4.553 0.682 -0.156 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.765 2.825 -0.895 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.184 3.101 -0.492 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.966 2.654 1.188 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.145 5.282 -1.346 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.226 4.274 2.824 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.637 7.629 -0.764 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.708 6.620 3.398 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.424 8.298 1.606 1.00 0.00 H new ATOM 161 N LYS A 10 -2.376 1.689 2.225 1.00 0.00 N ATOM 162 CA LYS A 10 -1.371 1.572 3.329 1.00 0.00 C ATOM 163 C LYS A 10 -0.170 0.617 3.057 1.00 0.00 C ATOM 164 O LYS A 10 0.918 0.890 3.573 1.00 0.00 O ATOM 165 CB LYS A 10 -2.020 1.272 4.715 1.00 0.00 C ATOM 166 CG LYS A 10 -2.916 2.414 5.244 1.00 0.00 C ATOM 167 CD LYS A 10 -2.251 3.793 5.457 1.00 0.00 C ATOM 168 CE LYS A 10 -3.196 4.808 6.127 1.00 0.00 C ATOM 169 NZ LYS A 10 -2.546 6.120 6.296 1.00 0.00 N ATOM 0 H LYS A 10 -3.280 1.269 2.443 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.936 2.571 3.361 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.615 0.362 4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.231 1.076 5.441 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.745 2.543 4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.344 2.095 6.194 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.359 3.671 6.072 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.923 4.187 4.495 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.097 4.922 5.524 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.510 4.428 7.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.253 6.875 6.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.122 6.178 7.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.803 6.235 5.577 1.00 0.00 H new ATOM 182 N THR A 11 -0.335 -0.473 2.270 1.00 0.00 N ATOM 183 CA THR A 11 0.767 -1.410 1.915 1.00 0.00 C ATOM 184 C THR A 11 1.864 -0.698 1.055 1.00 0.00 C ATOM 185 O THR A 11 3.038 -0.705 1.431 1.00 0.00 O ATOM 186 CB THR A 11 0.179 -2.705 1.275 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.746 -3.320 2.169 1.00 0.00 O ATOM 188 CG2 THR A 11 1.226 -3.775 0.927 1.00 0.00 C ATOM 0 H THR A 11 -1.234 -0.731 1.862 1.00 0.00 H new ATOM 0 HA THR A 11 1.288 -1.728 2.818 1.00 0.00 H new ATOM 0 HB THR A 11 -0.288 -2.366 0.350 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.650 -2.989 1.984 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.730 -4.640 0.487 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.941 -3.366 0.214 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.750 -4.079 1.833 1.00 0.00 H new ATOM 196 N ASN A 12 1.459 -0.076 -0.069 1.00 0.00 N ATOM 197 CA ASN A 12 2.356 0.688 -0.969 1.00 0.00 C ATOM 198 C ASN A 12 2.932 2.000 -0.329 1.00 0.00 C ATOM 199 O ASN A 12 4.108 2.298 -0.545 1.00 0.00 O ATOM 200 CB ASN A 12 1.590 0.946 -2.303 1.00 0.00 C ATOM 201 CG ASN A 12 2.484 1.404 -3.474 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.783 2.588 -3.625 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.928 0.484 -4.318 1.00 0.00 N ATOM 0 H ASN A 12 0.489 -0.088 -0.385 1.00 0.00 H new ATOM 0 HA ASN A 12 3.248 0.093 -1.164 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.073 0.032 -2.593 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.826 1.703 -2.128 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.523 0.755 -5.101 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.675 -0.495 -4.185 1.00 0.00 H new ATOM 210 N GLU A 13 2.136 2.774 0.445 1.00 0.00 N ATOM 211 CA GLU A 13 2.594 4.010 1.135 1.00 0.00 C ATOM 212 C GLU A 13 3.688 3.804 2.235 1.00 0.00 C ATOM 213 O GLU A 13 4.584 4.642 2.355 1.00 0.00 O ATOM 214 CB GLU A 13 1.331 4.745 1.666 1.00 0.00 C ATOM 215 CG GLU A 13 1.548 6.170 2.218 1.00 0.00 C ATOM 216 CD GLU A 13 0.233 6.835 2.639 1.00 0.00 C ATOM 217 OE1 GLU A 13 -0.376 7.638 1.934 1.00 0.00 O ATOM 218 OE2 GLU A 13 -0.179 6.432 3.884 1.00 0.00 O ATOM 0 H GLU A 13 1.153 2.560 0.611 1.00 0.00 H new ATOM 0 HA GLU A 13 3.123 4.625 0.406 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.602 4.799 0.858 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.888 4.137 2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.222 6.127 3.074 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.035 6.781 1.459 1.00 0.00 H new ATOM 226 N ASN A 14 3.602 2.716 3.024 1.00 0.00 N ATOM 227 CA ASN A 14 4.560 2.389 4.103 1.00 0.00 C ATOM 228 C ASN A 14 5.782 1.550 3.612 1.00 0.00 C ATOM 229 O ASN A 14 6.917 2.033 3.658 1.00 0.00 O ATOM 230 CB ASN A 14 3.770 1.750 5.285 1.00 0.00 C ATOM 231 CG ASN A 14 4.575 1.572 6.590 1.00 0.00 C ATOM 232 OD1 ASN A 14 4.830 2.531 7.318 1.00 0.00 O ATOM 233 ND2 ASN A 14 4.987 0.354 6.909 1.00 0.00 N ATOM 0 H ASN A 14 2.855 2.028 2.930 1.00 0.00 H new ATOM 0 HA ASN A 14 5.029 3.305 4.463 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.898 2.369 5.496 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.400 0.775 4.969 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.521 0.204 7.765 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.770 -0.434 6.299 1.00 0.00 H new ATOM 240 N ASN A 15 5.535 0.312 3.149 1.00 0.00 N ATOM 241 CA ASN A 15 6.575 -0.628 2.652 1.00 0.00 C ATOM 242 C ASN A 15 7.236 -0.310 1.278 1.00 0.00 C ATOM 243 O ASN A 15 8.408 -0.659 1.108 1.00 0.00 O ATOM 244 CB ASN A 15 6.016 -2.087 2.641 1.00 0.00 C ATOM 245 CG ASN A 15 5.635 -2.673 4.019 1.00 0.00 C ATOM 246 OD1 ASN A 15 4.484 -2.601 4.447 1.00 0.00 O ATOM 247 ND2 ASN A 15 6.586 -3.254 4.735 1.00 0.00 N ATOM 0 H ASN A 15 4.593 -0.077 3.106 1.00 0.00 H new ATOM 0 HA ASN A 15 7.389 -0.502 3.366 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.135 -2.113 2.000 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.762 -2.738 2.184 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.367 -3.647 5.650 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.537 -3.308 4.371 1.00 0.00 H new ATOM 254 N ASP A 16 6.511 0.300 0.315 1.00 0.00 N ATOM 255 CA ASP A 16 7.068 0.682 -1.006 1.00 0.00 C ATOM 256 C ASP A 16 7.254 2.231 -1.077 1.00 0.00 C ATOM 257 O ASP A 16 6.646 2.926 -1.898 1.00 0.00 O ATOM 258 CB ASP A 16 6.195 0.058 -2.130 1.00 0.00 C ATOM 259 CG ASP A 16 6.820 0.125 -3.532 1.00 0.00 C ATOM 260 OD1 ASP A 16 7.701 -0.642 -3.918 1.00 0.00 O ATOM 261 OD2 ASP A 16 6.283 1.131 -4.294 1.00 0.00 O ATOM 0 H ASP A 16 5.527 0.542 0.428 1.00 0.00 H new ATOM 0 HA ASP A 16 8.068 0.275 -1.155 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.998 -0.985 -1.883 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.232 0.568 -2.150 1.00 0.00 H new ATOM 267 N LYS A 17 8.147 2.740 -0.209 1.00 0.00 N ATOM 268 CA LYS A 17 8.519 4.167 -0.121 1.00 0.00 C ATOM 269 C LYS A 17 10.057 4.285 0.075 1.00 0.00 C ATOM 270 O LYS A 17 10.749 4.763 -0.829 1.00 0.00 O ATOM 271 CB LYS A 17 7.651 4.918 0.940 1.00 0.00 C ATOM 272 CG LYS A 17 7.099 6.286 0.491 1.00 0.00 C ATOM 273 CD LYS A 17 5.974 6.176 -0.565 1.00 0.00 C ATOM 274 CE LYS A 17 5.270 7.503 -0.911 1.00 0.00 C ATOM 275 NZ LYS A 17 6.126 8.438 -1.666 1.00 0.00 N ATOM 0 H LYS A 17 8.642 2.159 0.467 1.00 0.00 H new ATOM 0 HA LYS A 17 8.291 4.680 -1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.812 4.279 1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.251 5.064 1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.719 6.820 1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.915 6.882 0.082 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.395 5.757 -1.479 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.226 5.469 -0.205 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.374 7.290 -1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.943 7.984 0.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.595 9.309 -1.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.969 8.669 -1.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.418 7.996 -2.561 1.00 0.00 H new ATOM 288 N SER A 18 10.581 3.839 1.237 1.00 0.00 N ATOM 289 CA SER A 18 12.046 3.849 1.533 1.00 0.00 C ATOM 290 C SER A 18 12.842 2.725 0.793 1.00 0.00 C ATOM 291 O SER A 18 13.849 3.029 0.147 1.00 0.00 O ATOM 292 CB SER A 18 12.292 3.825 3.073 1.00 0.00 C ATOM 293 OG SER A 18 13.660 4.098 3.355 1.00 0.00 O ATOM 0 H SER A 18 10.013 3.463 1.996 1.00 0.00 H new ATOM 0 HA SER A 18 12.441 4.783 1.134 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.658 4.564 3.562 1.00 0.00 H new ATOM 0 HB3 SER A 18 12.017 2.851 3.478 1.00 0.00 H new ATOM 0 HG SER A 18 13.804 4.082 4.324 1.00 0.00 H new ATOM 299 N GLU A 19 12.407 1.453 0.905 1.00 0.00 N ATOM 300 CA GLU A 19 13.028 0.297 0.227 1.00 0.00 C ATOM 301 C GLU A 19 11.945 -0.246 -0.747 1.00 0.00 C ATOM 302 O GLU A 19 11.087 -1.056 -0.380 1.00 0.00 O ATOM 303 CB GLU A 19 13.510 -0.725 1.295 1.00 0.00 C ATOM 304 CG GLU A 19 14.185 -1.977 0.701 1.00 0.00 C ATOM 305 CD GLU A 19 14.738 -2.924 1.768 1.00 0.00 C ATOM 306 OE1 GLU A 19 14.097 -3.865 2.237 1.00 0.00 O ATOM 307 OE2 GLU A 19 16.019 -2.601 2.136 1.00 0.00 O ATOM 0 H GLU A 19 11.603 1.197 1.477 1.00 0.00 H new ATOM 0 HA GLU A 19 13.921 0.545 -0.347 1.00 0.00 H new ATOM 0 HB2 GLU A 19 14.211 -0.230 1.967 1.00 0.00 H new ATOM 0 HB3 GLU A 19 12.657 -1.036 1.898 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.463 -2.514 0.086 1.00 0.00 H new ATOM 0 HG3 GLU A 19 14.997 -1.667 0.043 1.00 0.00 H new ATOM 315 N LEU A 20 12.027 0.220 -2.004 1.00 0.00 N ATOM 316 CA LEU A 20 11.102 -0.160 -3.099 1.00 0.00 C ATOM 317 C LEU A 20 11.145 -1.673 -3.485 1.00 0.00 C ATOM 318 O LEU A 20 10.098 -2.325 -3.501 1.00 0.00 O ATOM 319 CB LEU A 20 11.343 0.760 -4.338 1.00 0.00 C ATOM 320 CG LEU A 20 11.149 2.305 -4.257 1.00 0.00 C ATOM 321 CD1 LEU A 20 9.763 2.720 -3.730 1.00 0.00 C ATOM 322 CD2 LEU A 20 12.269 3.059 -3.510 1.00 0.00 C ATOM 0 H LEU A 20 12.746 0.881 -2.298 1.00 0.00 H new ATOM 0 HA LEU A 20 10.092 -0.005 -2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.368 0.586 -4.667 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.688 0.400 -5.132 1.00 0.00 H new ATOM 0 HG LEU A 20 11.216 2.618 -5.299 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.696 3.808 -3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.990 2.327 -4.391 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.620 2.319 -2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.048 4.126 -3.505 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.330 2.696 -2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.221 2.888 -4.013 1.00 0.00 H new ATOM 334 N ILE A 21 12.344 -2.209 -3.788 1.00 0.00 N ATOM 335 CA ILE A 21 12.546 -3.643 -4.130 1.00 0.00 C ATOM 336 C ILE A 21 13.898 -4.079 -3.487 1.00 0.00 C ATOM 337 O ILE A 21 14.980 -3.616 -3.852 1.00 0.00 O ATOM 338 CB ILE A 21 12.395 -3.923 -5.671 1.00 0.00 C ATOM 339 CG1 ILE A 21 12.352 -5.451 -5.970 1.00 0.00 C ATOM 340 CG2 ILE A 21 13.433 -3.199 -6.572 1.00 0.00 C ATOM 341 CD1 ILE A 21 11.827 -5.845 -7.360 1.00 0.00 C ATOM 0 H ILE A 21 13.206 -1.663 -3.804 1.00 0.00 H new ATOM 0 HA ILE A 21 11.759 -4.270 -3.712 1.00 0.00 H new ATOM 0 HB ILE A 21 11.435 -3.484 -5.941 1.00 0.00 H new ATOM 0 HG12 ILE A 21 13.358 -5.853 -5.855 1.00 0.00 H new ATOM 0 HG13 ILE A 21 11.728 -5.932 -5.217 1.00 0.00 H new ATOM 0 HG21 ILE A 21 13.249 -3.453 -7.616 1.00 0.00 H new ATOM 0 HG22 ILE A 21 13.341 -2.121 -6.439 1.00 0.00 H new ATOM 0 HG23 ILE A 21 14.439 -3.514 -6.294 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.841 -6.930 -7.460 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.806 -5.482 -7.480 1.00 0.00 H new ATOM 0 HD13 ILE A 21 12.462 -5.402 -8.128 1.00 0.00 H new TER 353 ILE A 21