USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 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 22 THR OG1 : rot 180:sc= -0.139 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 140:sc= 0.115 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= -0.0394 (180deg=-0.0394) USER MOD Single : A 4 ASN : amide:sc= -7.27! C(o=-7.3!,f=-12!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -4.38! C(o=-4.4!,f=-4.2!) USER MOD Single : A 17 ASN : amide:sc= -13.3! C(o=-13!,f=-17!) USER MOD Single : A 21 THR OG1 : rot -70:sc= 1.09 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.939 10.287 -1.160 1.00 0.00 N ATOM 2 CA ALA A 1 2.469 9.163 -0.368 1.00 0.00 C ATOM 3 C ALA A 1 2.077 8.014 -1.300 1.00 0.00 C ATOM 4 O ALA A 1 1.823 8.232 -2.484 1.00 0.00 O ATOM 5 CB ALA A 1 1.307 9.615 0.520 1.00 0.00 C ATOM 0 H1 ALA A 1 2.582 11.174 -0.750 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.979 10.300 -1.161 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.593 10.193 -2.136 1.00 0.00 H new ATOM 0 HA ALA A 1 3.260 8.799 0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.954 8.772 1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.645 10.411 1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.494 9.984 -0.105 1.00 0.00 H new ATOM 11 N LYS A 2 2.041 6.820 -0.732 1.00 0.00 N ATOM 12 CA LYS A 2 1.685 5.637 -1.498 1.00 0.00 C ATOM 13 C LYS A 2 2.766 5.367 -2.544 1.00 0.00 C ATOM 14 O LYS A 2 3.205 4.231 -2.712 1.00 0.00 O ATOM 15 CB LYS A 2 0.281 5.783 -2.087 1.00 0.00 C ATOM 16 CG LYS A 2 0.103 4.883 -3.311 1.00 0.00 C ATOM 17 CD LYS A 2 -0.466 5.671 -4.494 1.00 0.00 C ATOM 18 CE LYS A 2 0.295 6.983 -4.694 1.00 0.00 C ATOM 19 NZ LYS A 2 0.583 7.201 -6.130 1.00 0.00 N ATOM 0 H LYS A 2 2.252 6.644 0.250 1.00 0.00 H new ATOM 0 HA LYS A 2 1.644 4.762 -0.850 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.462 5.527 -1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.106 6.822 -2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.062 4.446 -3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.564 4.057 -3.065 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.404 5.069 -5.400 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.522 5.881 -4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.293 7.814 -4.305 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.227 6.959 -4.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.100 8.096 -6.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.162 6.416 -6.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.310 7.245 -6.661 1.00 0.00 H new ATOM 33 N VAL A 3 3.166 6.432 -3.225 1.00 0.00 N ATOM 34 CA VAL A 3 4.188 6.326 -4.251 1.00 0.00 C ATOM 35 C VAL A 3 5.552 6.122 -3.587 1.00 0.00 C ATOM 36 O VAL A 3 5.774 5.115 -2.914 1.00 0.00 O ATOM 37 CB VAL A 3 4.144 7.554 -5.162 1.00 0.00 C ATOM 38 CG1 VAL A 3 4.316 8.843 -4.354 1.00 0.00 C ATOM 39 CG2 VAL A 3 5.199 7.455 -6.267 1.00 0.00 C ATOM 0 H VAL A 3 2.799 7.373 -3.085 1.00 0.00 H new ATOM 0 HA VAL A 3 4.003 5.460 -4.886 1.00 0.00 H new ATOM 0 HB VAL A 3 3.163 7.584 -5.636 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.281 9.701 -5.026 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.513 8.923 -3.621 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.277 8.824 -3.839 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.146 8.340 -6.901 1.00 0.00 H new ATOM 0 HG22 VAL A 3 6.190 7.388 -5.819 1.00 0.00 H new ATOM 0 HG23 VAL A 3 5.012 6.566 -6.870 1.00 0.00 H new ATOM 49 N ASN A 4 6.429 7.092 -3.801 1.00 0.00 N ATOM 50 CA ASN A 4 7.765 7.031 -3.231 1.00 0.00 C ATOM 51 C ASN A 4 7.674 6.566 -1.777 1.00 0.00 C ATOM 52 O ASN A 4 8.420 5.684 -1.355 1.00 0.00 O ATOM 53 CB ASN A 4 8.432 8.406 -3.246 1.00 0.00 C ATOM 54 CG ASN A 4 7.457 9.495 -2.795 1.00 0.00 C ATOM 55 OD1 ASN A 4 7.301 9.776 -1.618 1.00 0.00 O ATOM 56 ND2 ASN A 4 6.811 10.091 -3.794 1.00 0.00 N ATOM 0 H ASN A 4 6.241 7.924 -4.361 1.00 0.00 H new ATOM 0 HA ASN A 4 8.355 6.337 -3.829 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.303 8.399 -2.590 1.00 0.00 H new ATOM 0 HB3 ASN A 4 8.791 8.629 -4.251 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.138 10.832 -3.596 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.989 9.807 -4.757 1.00 0.00 H new ATOM 63 N ILE A 5 6.752 7.179 -1.048 1.00 0.00 N ATOM 64 CA ILE A 5 6.555 6.838 0.350 1.00 0.00 C ATOM 65 C ILE A 5 5.633 5.621 0.448 1.00 0.00 C ATOM 66 O ILE A 5 4.496 5.658 -0.018 1.00 0.00 O ATOM 67 CB ILE A 5 6.052 8.055 1.132 1.00 0.00 C ATOM 68 CG1 ILE A 5 7.145 9.118 1.254 1.00 0.00 C ATOM 69 CG2 ILE A 5 5.500 7.639 2.496 1.00 0.00 C ATOM 70 CD1 ILE A 5 8.530 8.509 1.026 1.00 0.00 C ATOM 0 H ILE A 5 6.134 7.910 -1.400 1.00 0.00 H new ATOM 0 HA ILE A 5 7.502 6.559 0.812 1.00 0.00 H new ATOM 0 HB ILE A 5 5.229 8.504 0.576 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.969 9.911 0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.103 9.576 2.242 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.149 8.521 3.031 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.670 6.946 2.357 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.286 7.153 3.074 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.289 9.286 1.118 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.713 7.733 1.769 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.576 8.074 0.028 1.00 0.00 H new ATOM 82 N LYS A 6 6.160 4.569 1.058 1.00 0.00 N ATOM 83 CA LYS A 6 5.400 3.341 1.223 1.00 0.00 C ATOM 84 C LYS A 6 4.993 2.809 -0.152 1.00 0.00 C ATOM 85 O LYS A 6 3.818 2.540 -0.394 1.00 0.00 O ATOM 86 CB LYS A 6 4.219 3.567 2.170 1.00 0.00 C ATOM 87 CG LYS A 6 4.704 3.931 3.575 1.00 0.00 C ATOM 88 CD LYS A 6 5.316 2.716 4.275 1.00 0.00 C ATOM 89 CE LYS A 6 6.486 3.131 5.170 1.00 0.00 C ATOM 90 NZ LYS A 6 6.134 2.959 6.597 1.00 0.00 N ATOM 0 H LYS A 6 7.104 4.542 1.444 1.00 0.00 H new ATOM 0 HA LYS A 6 6.014 2.572 1.693 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.585 4.364 1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.607 2.666 2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.443 4.730 3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.870 4.313 4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.555 2.215 4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.660 1.998 3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.364 2.531 4.931 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.748 4.171 4.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.939 3.245 7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.309 3.550 6.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.906 1.961 6.781 1.00 0.00 H new ATOM 104 N PRO A 7 6.014 2.671 -1.039 1.00 0.00 N ATOM 105 CA PRO A 7 5.774 2.174 -2.384 1.00 0.00 C ATOM 106 C PRO A 7 5.529 0.664 -2.376 1.00 0.00 C ATOM 107 O PRO A 7 4.832 0.141 -3.244 1.00 0.00 O ATOM 108 CB PRO A 7 7.011 2.572 -3.176 1.00 0.00 C ATOM 109 CG PRO A 7 8.090 2.860 -2.146 1.00 0.00 C ATOM 110 CD PRO A 7 7.418 2.979 -0.787 1.00 0.00 C ATOM 0 HA PRO A 7 4.875 2.596 -2.834 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.318 1.772 -3.850 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.815 3.450 -3.792 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.832 2.061 -2.136 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.617 3.781 -2.393 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.853 2.284 -0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.536 3.981 -0.374 1.00 0.00 H new ATOM 118 N LEU A 8 6.115 0.008 -1.387 1.00 0.00 N ATOM 119 CA LEU A 8 5.968 -1.433 -1.254 1.00 0.00 C ATOM 120 C LEU A 8 4.848 -1.738 -0.257 1.00 0.00 C ATOM 121 O LEU A 8 4.187 -2.770 -0.357 1.00 0.00 O ATOM 122 CB LEU A 8 7.308 -2.077 -0.891 1.00 0.00 C ATOM 123 CG LEU A 8 8.136 -2.608 -2.062 1.00 0.00 C ATOM 124 CD1 LEU A 8 9.626 -2.331 -1.849 1.00 0.00 C ATOM 125 CD2 LEU A 8 7.858 -4.093 -2.302 1.00 0.00 C ATOM 0 H LEU A 8 6.693 0.446 -0.670 1.00 0.00 H new ATOM 0 HA LEU A 8 5.676 -1.876 -2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.907 -1.343 -0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.118 -2.901 -0.203 1.00 0.00 H new ATOM 0 HG LEU A 8 7.834 -2.075 -2.963 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.193 -2.718 -2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 8 9.788 -1.256 -1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.960 -2.821 -0.934 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.460 -4.445 -3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.115 -4.660 -1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.801 -4.233 -2.530 1.00 0.00 H new ATOM 137 N GLU A 9 4.671 -0.821 0.682 1.00 0.00 N ATOM 138 CA GLU A 9 3.642 -0.980 1.696 1.00 0.00 C ATOM 139 C GLU A 9 2.260 -1.051 1.045 1.00 0.00 C ATOM 140 O GLU A 9 1.305 -1.525 1.658 1.00 0.00 O ATOM 141 CB GLU A 9 3.705 0.154 2.722 1.00 0.00 C ATOM 142 CG GLU A 9 2.351 0.853 2.851 1.00 0.00 C ATOM 143 CD GLU A 9 2.349 1.833 4.026 1.00 0.00 C ATOM 144 OE1 GLU A 9 2.569 1.358 5.162 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.127 3.036 3.763 1.00 0.00 O ATOM 0 H GLU A 9 5.222 0.034 0.762 1.00 0.00 H new ATOM 0 HA GLU A 9 3.822 -1.917 2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.006 -0.244 3.691 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.464 0.877 2.424 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.124 1.386 1.928 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.566 0.110 2.991 1.00 0.00 H new ATOM 153 N ASP A 10 2.197 -0.576 -0.191 1.00 0.00 N ATOM 154 CA ASP A 10 0.948 -0.582 -0.932 1.00 0.00 C ATOM 155 C ASP A 10 0.912 -1.802 -1.852 1.00 0.00 C ATOM 156 O ASP A 10 -0.124 -2.110 -2.442 1.00 0.00 O ATOM 157 CB ASP A 10 0.819 0.671 -1.803 1.00 0.00 C ATOM 158 CG ASP A 10 -0.404 1.540 -1.507 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.214 2.577 -0.836 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.502 1.149 -1.958 1.00 0.00 O ATOM 0 H ASP A 10 2.991 -0.185 -0.697 1.00 0.00 H new ATOM 0 HA ASP A 10 0.129 -0.608 -0.213 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.716 1.277 -1.676 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.785 0.366 -2.849 1.00 0.00 H new ATOM 166 N LYS A 11 2.055 -2.466 -1.948 1.00 0.00 N ATOM 167 CA LYS A 11 2.167 -3.647 -2.786 1.00 0.00 C ATOM 168 C LYS A 11 2.122 -4.900 -1.908 1.00 0.00 C ATOM 169 O LYS A 11 1.737 -5.972 -2.369 1.00 0.00 O ATOM 170 CB LYS A 11 3.413 -3.561 -3.670 1.00 0.00 C ATOM 171 CG LYS A 11 3.812 -2.104 -3.914 1.00 0.00 C ATOM 172 CD LYS A 11 3.117 -1.546 -5.157 1.00 0.00 C ATOM 173 CE LYS A 11 3.072 -0.017 -5.120 1.00 0.00 C ATOM 174 NZ LYS A 11 2.155 0.500 -6.159 1.00 0.00 N ATOM 0 H LYS A 11 2.912 -2.208 -1.459 1.00 0.00 H new ATOM 0 HA LYS A 11 1.321 -3.708 -3.471 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.237 -4.093 -3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.222 -4.054 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.550 -1.501 -3.045 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.893 -2.035 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.644 -1.876 -6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.103 -1.942 -5.220 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.743 0.319 -4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.073 0.386 -5.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.136 1.539 -6.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.485 0.195 -7.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.197 0.130 -5.992 1.00 0.00 H new ATOM 188 N ILE A 12 2.519 -4.718 -0.657 1.00 0.00 N ATOM 189 CA ILE A 12 2.528 -5.819 0.292 1.00 0.00 C ATOM 190 C ILE A 12 1.211 -5.829 1.067 1.00 0.00 C ATOM 191 O ILE A 12 0.860 -6.830 1.690 1.00 0.00 O ATOM 192 CB ILE A 12 3.768 -5.746 1.185 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.785 -4.446 1.993 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.046 -5.928 0.365 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.817 -4.523 3.175 1.00 0.00 C ATOM 0 H ILE A 12 2.837 -3.826 -0.279 1.00 0.00 H new ATOM 0 HA ILE A 12 2.597 -6.773 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 12 3.724 -6.569 1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.794 -4.253 2.357 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.513 -3.610 1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.912 -5.872 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.027 -6.900 -0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.111 -5.142 -0.387 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.848 -3.587 3.733 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.805 -4.692 2.806 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.107 -5.345 3.830 1.00 0.00 H new ATOM 207 N LEU A 13 0.513 -4.703 1.004 1.00 0.00 N ATOM 208 CA LEU A 13 -0.758 -4.570 1.693 1.00 0.00 C ATOM 209 C LEU A 13 -1.892 -4.946 0.738 1.00 0.00 C ATOM 210 O LEU A 13 -2.694 -5.829 1.038 1.00 0.00 O ATOM 211 CB LEU A 13 -0.898 -3.170 2.295 1.00 0.00 C ATOM 212 CG LEU A 13 -0.025 -2.874 3.515 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.340 -1.493 4.093 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.159 -3.979 4.566 1.00 0.00 C ATOM 0 H LEU A 13 0.805 -3.875 0.486 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.809 -5.260 2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.666 -2.439 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.941 -3.019 2.574 1.00 0.00 H new ATOM 0 HG LEU A 13 1.017 -2.859 3.194 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.295 -1.308 4.960 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.153 -0.731 3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.387 -1.455 4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.472 -3.744 5.423 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.198 -4.050 4.889 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.153 -4.930 4.135 1.00 0.00 H new ATOM 226 N VAL A 14 -1.924 -4.255 -0.392 1.00 0.00 N ATOM 227 CA VAL A 14 -2.946 -4.504 -1.393 1.00 0.00 C ATOM 228 C VAL A 14 -3.211 -6.009 -1.483 1.00 0.00 C ATOM 229 O VAL A 14 -4.293 -6.430 -1.889 1.00 0.00 O ATOM 230 CB VAL A 14 -2.530 -3.890 -2.732 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.072 -4.711 -3.904 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.982 -2.431 -2.829 1.00 0.00 C ATOM 0 H VAL A 14 -1.258 -3.522 -0.636 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.883 -4.025 -1.108 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.441 -3.908 -2.786 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.762 -4.253 -4.843 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.680 -5.727 -3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.161 -4.739 -3.856 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.674 -2.018 -3.790 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.067 -2.380 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.527 -1.855 -2.024 1.00 0.00 H new ATOM 242 N GLN A 15 -2.203 -6.778 -1.096 1.00 0.00 N ATOM 243 CA GLN A 15 -2.312 -8.227 -1.129 1.00 0.00 C ATOM 244 C GLN A 15 -3.174 -8.719 0.037 1.00 0.00 C ATOM 245 O GLN A 15 -4.186 -9.387 -0.174 1.00 0.00 O ATOM 246 CB GLN A 15 -0.930 -8.882 -1.104 1.00 0.00 C ATOM 247 CG GLN A 15 0.176 -7.834 -1.252 1.00 0.00 C ATOM 248 CD GLN A 15 1.501 -8.489 -1.648 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.226 -9.029 -0.828 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.777 -8.410 -2.946 1.00 0.00 N ATOM 0 H GLN A 15 -1.308 -6.425 -0.758 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.796 -8.515 -2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.798 -9.426 -0.169 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.855 -9.612 -1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.111 -7.101 -2.006 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.299 -7.294 -0.313 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.126 -7.944 -3.578 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.639 -8.816 -3.310 1.00 0.00 H new ATOM 259 N ALA A 16 -2.741 -8.371 1.238 1.00 0.00 N ATOM 260 CA ALA A 16 -3.459 -8.770 2.437 1.00 0.00 C ATOM 261 C ALA A 16 -4.694 -7.883 2.604 1.00 0.00 C ATOM 262 O ALA A 16 -5.543 -8.148 3.454 1.00 0.00 O ATOM 263 CB ALA A 16 -2.522 -8.696 3.643 1.00 0.00 C ATOM 0 H ALA A 16 -1.902 -7.817 1.408 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.801 -9.802 2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.061 -8.995 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.676 -9.365 3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.160 -7.675 3.760 1.00 0.00 H new ATOM 269 N ASN A 17 -4.757 -6.849 1.778 1.00 0.00 N ATOM 270 CA ASN A 17 -5.875 -5.921 1.824 1.00 0.00 C ATOM 271 C ASN A 17 -6.910 -6.323 0.772 1.00 0.00 C ATOM 272 O ASN A 17 -8.107 -6.119 0.965 1.00 0.00 O ATOM 273 CB ASN A 17 -5.419 -4.493 1.517 1.00 0.00 C ATOM 274 CG ASN A 17 -4.529 -3.949 2.636 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.805 -2.928 3.243 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.447 -4.686 2.876 1.00 0.00 N ATOM 0 H ASN A 17 -4.052 -6.633 1.073 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.301 -5.956 2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.874 -4.477 0.573 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.289 -3.848 1.394 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.791 -4.406 3.605 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.274 -5.531 2.331 1.00 0.00 H new ATOM 283 N GLU A 18 -6.410 -6.888 -0.317 1.00 0.00 N ATOM 284 CA GLU A 18 -7.276 -7.321 -1.400 1.00 0.00 C ATOM 285 C GLU A 18 -7.389 -6.225 -2.461 1.00 0.00 C ATOM 286 O GLU A 18 -7.942 -6.450 -3.536 1.00 0.00 O ATOM 287 CB GLU A 18 -8.656 -7.719 -0.873 1.00 0.00 C ATOM 288 CG GLU A 18 -9.690 -6.628 -1.166 1.00 0.00 C ATOM 289 CD GLU A 18 -11.071 -7.029 -0.646 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.690 -6.183 0.034 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.478 -8.174 -0.941 1.00 0.00 O ATOM 0 H GLU A 18 -5.416 -7.056 -0.473 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.832 -8.202 -1.863 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.969 -8.656 -1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.602 -7.895 0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.379 -5.693 -0.700 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.740 -6.448 -2.240 1.00 0.00 H new ATOM 299 N ALA A 19 -6.857 -5.060 -2.120 1.00 0.00 N ATOM 300 CA ALA A 19 -6.891 -3.927 -3.030 1.00 0.00 C ATOM 301 C ALA A 19 -7.353 -2.682 -2.270 1.00 0.00 C ATOM 302 O ALA A 19 -7.439 -1.597 -2.843 1.00 0.00 O ATOM 303 CB ALA A 19 -7.796 -4.254 -4.218 1.00 0.00 C ATOM 0 H ALA A 19 -6.400 -4.876 -1.227 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.896 -3.722 -3.425 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.822 -3.405 -4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.408 -5.128 -4.741 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.804 -4.463 -3.861 1.00 0.00 H new ATOM 309 N GLU A 20 -7.638 -2.880 -0.992 1.00 0.00 N ATOM 310 CA GLU A 20 -8.089 -1.787 -0.147 1.00 0.00 C ATOM 311 C GLU A 20 -6.900 -0.933 0.295 1.00 0.00 C ATOM 312 O GLU A 20 -6.533 0.026 -0.382 1.00 0.00 O ATOM 313 CB GLU A 20 -8.868 -2.314 1.062 1.00 0.00 C ATOM 314 CG GLU A 20 -10.149 -3.024 0.623 1.00 0.00 C ATOM 315 CD GLU A 20 -11.302 -2.718 1.579 1.00 0.00 C ATOM 316 OE1 GLU A 20 -12.379 -2.343 1.068 1.00 0.00 O ATOM 317 OE2 GLU A 20 -11.081 -2.865 2.801 1.00 0.00 O ATOM 0 H GLU A 20 -7.565 -3.782 -0.520 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.765 -1.159 -0.727 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.243 -3.003 1.630 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.116 -1.487 1.727 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.416 -2.709 -0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.978 -4.100 0.587 1.00 0.00 H new ATOM 325 N THR A 21 -6.330 -1.311 1.430 1.00 0.00 N ATOM 326 CA THR A 21 -5.190 -0.592 1.972 1.00 0.00 C ATOM 327 C THR A 21 -5.373 0.915 1.783 1.00 0.00 C ATOM 328 O THR A 21 -4.996 1.466 0.749 1.00 0.00 O ATOM 329 CB THR A 21 -3.926 -1.138 1.305 1.00 0.00 C ATOM 330 OG1 THR A 21 -3.125 0.019 1.078 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.195 -1.686 -0.098 1.00 0.00 C ATOM 0 H THR A 21 -6.637 -2.107 1.989 1.00 0.00 H new ATOM 0 HA THR A 21 -5.100 -0.746 3.047 1.00 0.00 H new ATOM 0 HB THR A 21 -3.499 -1.925 1.927 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.534 0.568 0.376 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.266 -2.061 -0.527 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.920 -2.497 -0.039 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.591 -0.891 -0.730 1.00 0.00 H new ATOM 339 N THR A 22 -5.950 1.541 2.799 1.00 0.00 N ATOM 340 CA THR A 22 -6.187 2.974 2.759 1.00 0.00 C ATOM 341 C THR A 22 -5.083 3.720 3.512 1.00 0.00 C ATOM 342 O THR A 22 -3.934 3.278 3.532 1.00 0.00 O ATOM 343 CB THR A 22 -7.587 3.238 3.316 1.00 0.00 C ATOM 344 OG1 THR A 22 -7.440 3.059 4.722 1.00 0.00 O ATOM 345 CG2 THR A 22 -8.593 2.160 2.906 1.00 0.00 C ATOM 0 H THR A 22 -6.260 1.081 3.655 1.00 0.00 H new ATOM 0 HA THR A 22 -6.151 3.351 1.737 1.00 0.00 H new ATOM 0 HB THR A 22 -7.937 4.211 2.972 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.301 3.213 5.163 1.00 0.00 H new ATOM 0 HG21 THR A 22 -9.570 2.395 3.327 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.666 2.125 1.819 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.261 1.191 3.279 1.00 0.00 H new ATOM 353 N THR A 23 -5.468 4.835 4.113 1.00 0.00 N ATOM 354 CA THR A 23 -4.527 5.645 4.864 1.00 0.00 C ATOM 355 C THR A 23 -3.704 4.767 5.810 1.00 0.00 C ATOM 356 O THR A 23 -4.038 3.603 6.030 1.00 0.00 O ATOM 357 CB THR A 23 -5.314 6.741 5.584 1.00 0.00 C ATOM 358 OG1 THR A 23 -6.146 6.030 6.495 1.00 0.00 O ATOM 359 CG2 THR A 23 -6.301 7.457 4.659 1.00 0.00 C ATOM 0 H THR A 23 -6.421 5.197 4.095 1.00 0.00 H new ATOM 0 HA THR A 23 -3.804 6.125 4.204 1.00 0.00 H new ATOM 0 HB THR A 23 -4.620 7.468 6.007 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.690 6.665 7.005 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.834 8.225 5.220 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.757 7.920 3.835 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.016 6.736 4.262 1.00 0.00 H new ATOM 367 N ALA A 24 -2.646 5.358 6.344 1.00 0.00 N ATOM 368 CA ALA A 24 -1.773 4.644 7.261 1.00 0.00 C ATOM 369 C ALA A 24 -1.169 5.633 8.258 1.00 0.00 C ATOM 370 O ALA A 24 -1.210 5.405 9.466 1.00 0.00 O ATOM 371 CB ALA A 24 -0.704 3.891 6.467 1.00 0.00 C ATOM 0 H ALA A 24 -2.373 6.323 6.160 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.337 3.905 7.830 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.049 3.356 7.155 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.184 3.180 5.795 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.116 4.600 5.885 1.00 0.00 H new ATOM 377 N SER A 25 -0.623 6.712 7.716 1.00 0.00 N ATOM 378 CA SER A 25 -0.012 7.738 8.544 1.00 0.00 C ATOM 379 C SER A 25 -1.058 8.778 8.947 1.00 0.00 C ATOM 380 O SER A 25 -2.097 8.901 8.300 1.00 0.00 O ATOM 381 CB SER A 25 1.153 8.412 7.815 1.00 0.00 C ATOM 382 OG SER A 25 1.658 9.532 8.537 1.00 0.00 O ATOM 0 H SER A 25 -0.591 6.898 6.714 1.00 0.00 H new ATOM 0 HA SER A 25 0.382 7.262 9.442 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.953 7.688 7.663 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.824 8.736 6.827 1.00 0.00 H new ATOM 0 HG SER A 25 2.401 9.934 8.040 1.00 0.00 H new TER 388 SER A 25