USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 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 Single : A 1 ALA N :NH3+ -170:sc= 0 (180deg=-0.0808) USER MOD Single : A 2 LYS NZ :NH3+ -170:sc= 0.236 (180deg=0.0985) USER MOD Single : A 4 ASN : amide:sc= -0.0457 K(o=-0.046,f=-1.7!) 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= -0.0721 K(o=-0.072,f=-2.7!) USER MOD Single : A 17 ASN : amide:sc= -0.212 K(o=-0.21,f=-2.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 61:sc= 1.1 USER MOD Single : A 25 SER OG : rot -47:sc= 0.224 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.604 -7.664 6.722 1.00 0.00 N ATOM 2 CA ALA A 1 -17.311 -7.202 7.196 1.00 0.00 C ATOM 3 C ALA A 1 -16.345 -7.102 6.013 1.00 0.00 C ATOM 4 O ALA A 1 -15.495 -7.970 5.826 1.00 0.00 O ATOM 5 CB ALA A 1 -16.800 -8.144 8.287 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.306 -7.572 7.484 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.900 -7.090 5.907 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.533 -8.661 6.435 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.397 -6.209 7.637 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.830 -7.797 8.642 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.507 -8.157 9.117 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.699 -9.150 7.881 1.00 0.00 H new ATOM 11 N LYS A 2 -16.509 -6.034 5.245 1.00 0.00 N ATOM 12 CA LYS A 2 -15.663 -5.809 4.086 1.00 0.00 C ATOM 13 C LYS A 2 -15.359 -4.314 3.965 1.00 0.00 C ATOM 14 O LYS A 2 -15.597 -3.551 4.899 1.00 0.00 O ATOM 15 CB LYS A 2 -16.300 -6.411 2.833 1.00 0.00 C ATOM 16 CG LYS A 2 -16.955 -7.758 3.143 1.00 0.00 C ATOM 17 CD LYS A 2 -15.900 -8.845 3.357 1.00 0.00 C ATOM 18 CE LYS A 2 -16.396 -9.904 4.343 1.00 0.00 C ATOM 19 NZ LYS A 2 -15.253 -10.609 4.964 1.00 0.00 N ATOM 0 H LYS A 2 -17.215 -5.315 5.403 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.708 -6.320 4.206 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.046 -5.723 2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.541 -6.541 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.575 -7.668 4.035 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.615 -8.043 2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.659 -9.315 2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.981 -8.396 3.732 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -17.004 -9.434 5.116 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.035 -10.620 3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.601 -11.431 5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.598 -10.929 4.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.756 -9.963 5.610 1.00 0.00 H new ATOM 33 N VAL A 3 -14.835 -3.942 2.806 1.00 0.00 N ATOM 34 CA VAL A 3 -14.496 -2.552 2.550 1.00 0.00 C ATOM 35 C VAL A 3 -13.200 -2.205 3.284 1.00 0.00 C ATOM 36 O VAL A 3 -12.940 -1.038 3.575 1.00 0.00 O ATOM 37 CB VAL A 3 -15.666 -1.647 2.942 1.00 0.00 C ATOM 38 CG1 VAL A 3 -15.560 -0.285 2.252 1.00 0.00 C ATOM 39 CG2 VAL A 3 -17.006 -2.317 2.630 1.00 0.00 C ATOM 0 H VAL A 3 -14.637 -4.579 2.034 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.321 -2.391 1.486 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.617 -1.482 4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -16.403 0.339 2.547 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.629 0.200 2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.572 -0.423 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.821 -1.653 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -17.068 -2.526 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.085 -3.250 3.187 1.00 0.00 H new ATOM 49 N ASN A 4 -12.420 -3.240 3.564 1.00 0.00 N ATOM 50 CA ASN A 4 -11.157 -3.058 4.259 1.00 0.00 C ATOM 51 C ASN A 4 -10.008 -3.172 3.256 1.00 0.00 C ATOM 52 O ASN A 4 -9.274 -4.160 3.257 1.00 0.00 O ATOM 53 CB ASN A 4 -10.959 -4.132 5.330 1.00 0.00 C ATOM 54 CG ASN A 4 -9.912 -3.696 6.356 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.751 -2.526 6.660 1.00 0.00 O ATOM 56 ND2 ASN A 4 -9.209 -4.701 6.872 1.00 0.00 N ATOM 0 H ASN A 4 -12.639 -4.206 3.322 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.170 -2.076 4.732 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.906 -4.329 5.833 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.647 -5.065 4.861 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.485 -4.514 7.566 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.394 -5.659 6.574 1.00 0.00 H new ATOM 63 N ILE A 5 -9.886 -2.147 2.425 1.00 0.00 N ATOM 64 CA ILE A 5 -8.837 -2.120 1.418 1.00 0.00 C ATOM 65 C ILE A 5 -7.955 -0.890 1.642 1.00 0.00 C ATOM 66 O ILE A 5 -6.940 -0.721 0.969 1.00 0.00 O ATOM 67 CB ILE A 5 -9.441 -2.198 0.015 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.892 -3.403 -0.752 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.227 -0.888 -0.747 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.665 -4.675 -0.399 1.00 0.00 C ATOM 0 H ILE A 5 -10.496 -1.329 2.428 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.194 -2.995 1.512 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.517 -2.342 0.113 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.959 -3.218 -1.824 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.836 -3.538 -0.517 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.666 -0.970 -1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.704 -0.070 -0.206 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.159 -0.690 -0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.255 -5.517 -0.957 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.575 -4.870 0.670 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.716 -4.546 -0.657 1.00 0.00 H new ATOM 82 N LYS A 6 -8.374 -0.064 2.589 1.00 0.00 N ATOM 83 CA LYS A 6 -7.634 1.145 2.909 1.00 0.00 C ATOM 84 C LYS A 6 -6.227 0.768 3.377 1.00 0.00 C ATOM 85 O LYS A 6 -5.250 1.411 3.000 1.00 0.00 O ATOM 86 CB LYS A 6 -8.410 1.997 3.916 1.00 0.00 C ATOM 87 CG LYS A 6 -7.685 3.317 4.191 1.00 0.00 C ATOM 88 CD LYS A 6 -8.443 4.153 5.223 1.00 0.00 C ATOM 89 CE LYS A 6 -8.531 3.421 6.564 1.00 0.00 C ATOM 90 NZ LYS A 6 -8.567 4.390 7.682 1.00 0.00 N ATOM 0 H LYS A 6 -9.217 -0.208 3.145 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.519 1.767 2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.410 2.200 3.532 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.533 1.444 4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.677 3.114 4.552 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.584 3.881 3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.941 5.111 5.360 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.446 4.368 4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.425 2.797 6.587 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.675 2.756 6.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.627 3.877 8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.702 4.968 7.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.397 5.008 7.579 1.00 0.00 H new ATOM 104 N PRO A 7 -6.168 -0.302 4.216 1.00 0.00 N ATOM 105 CA PRO A 7 -4.898 -0.772 4.741 1.00 0.00 C ATOM 106 C PRO A 7 -4.107 -1.525 3.668 1.00 0.00 C ATOM 107 O PRO A 7 -2.884 -1.410 3.597 1.00 0.00 O ATOM 108 CB PRO A 7 -5.262 -1.643 5.931 1.00 0.00 C ATOM 109 CG PRO A 7 -6.728 -2.004 5.751 1.00 0.00 C ATOM 110 CD PRO A 7 -7.306 -1.088 4.685 1.00 0.00 C ATOM 0 HA PRO A 7 -4.242 0.043 5.047 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.641 -2.538 5.964 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.103 -1.110 6.868 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.830 -3.048 5.454 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.268 -1.885 6.690 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.755 -1.659 3.872 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.088 -0.448 5.094 1.00 0.00 H new ATOM 118 N LEU A 8 -4.838 -2.280 2.860 1.00 0.00 N ATOM 119 CA LEU A 8 -4.221 -3.051 1.795 1.00 0.00 C ATOM 120 C LEU A 8 -3.700 -2.099 0.717 1.00 0.00 C ATOM 121 O LEU A 8 -2.591 -2.274 0.212 1.00 0.00 O ATOM 122 CB LEU A 8 -5.193 -4.106 1.266 1.00 0.00 C ATOM 123 CG LEU A 8 -4.648 -5.533 1.170 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.970 -6.328 2.438 1.00 0.00 C ATOM 125 CD2 LEU A 8 -5.160 -6.233 -0.090 1.00 0.00 C ATOM 0 H LEU A 8 -5.852 -2.374 2.922 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.362 -3.604 2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.072 -4.117 1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.528 -3.799 0.275 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.562 -5.479 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.572 -7.338 2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.517 -5.838 3.300 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.051 -6.375 2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.757 -7.245 -0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.249 -6.276 -0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.839 -5.677 -0.971 1.00 0.00 H new ATOM 137 N GLU A 9 -4.524 -1.112 0.397 1.00 0.00 N ATOM 138 CA GLU A 9 -4.159 -0.132 -0.612 1.00 0.00 C ATOM 139 C GLU A 9 -2.760 0.421 -0.335 1.00 0.00 C ATOM 140 O GLU A 9 -2.006 0.708 -1.264 1.00 0.00 O ATOM 141 CB GLU A 9 -5.191 0.996 -0.678 1.00 0.00 C ATOM 142 CG GLU A 9 -6.055 0.877 -1.935 1.00 0.00 C ATOM 143 CD GLU A 9 -5.881 2.100 -2.837 1.00 0.00 C ATOM 144 OE1 GLU A 9 -5.355 1.911 -3.956 1.00 0.00 O ATOM 145 OE2 GLU A 9 -6.278 3.198 -2.389 1.00 0.00 O ATOM 0 H GLU A 9 -5.442 -0.970 0.818 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.146 -0.627 -1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.825 0.965 0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.682 1.960 -0.672 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.784 -0.025 -2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.103 0.775 -1.652 1.00 0.00 H new ATOM 153 N ASP A 10 -2.455 0.554 0.948 1.00 0.00 N ATOM 154 CA ASP A 10 -1.159 1.067 1.358 1.00 0.00 C ATOM 155 C ASP A 10 -0.055 0.197 0.754 1.00 0.00 C ATOM 156 O ASP A 10 0.817 0.697 0.046 1.00 0.00 O ATOM 157 CB ASP A 10 -1.009 1.030 2.881 1.00 0.00 C ATOM 158 CG ASP A 10 -0.216 2.193 3.481 1.00 0.00 C ATOM 159 OD1 ASP A 10 1.024 2.055 3.555 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.867 3.193 3.852 1.00 0.00 O ATOM 0 H ASP A 10 -3.082 0.316 1.716 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.080 2.098 1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.003 1.018 3.329 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.522 0.096 3.161 1.00 0.00 H new ATOM 166 N LYS A 11 -0.129 -1.091 1.057 1.00 0.00 N ATOM 167 CA LYS A 11 0.853 -2.036 0.552 1.00 0.00 C ATOM 168 C LYS A 11 1.050 -1.808 -0.948 1.00 0.00 C ATOM 169 O LYS A 11 2.089 -2.164 -1.502 1.00 0.00 O ATOM 170 CB LYS A 11 0.451 -3.468 0.909 1.00 0.00 C ATOM 171 CG LYS A 11 1.214 -4.482 0.053 1.00 0.00 C ATOM 172 CD LYS A 11 2.724 -4.251 0.147 1.00 0.00 C ATOM 173 CE LYS A 11 3.441 -4.812 -1.083 1.00 0.00 C ATOM 174 NZ LYS A 11 4.504 -5.758 -0.677 1.00 0.00 N ATOM 0 H LYS A 11 -0.853 -1.502 1.646 1.00 0.00 H new ATOM 0 HA LYS A 11 1.819 -1.873 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.652 -3.653 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.621 -3.596 0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.976 -5.494 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.894 -4.401 -0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.928 -3.184 0.236 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.113 -4.726 1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.724 -5.317 -1.730 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.874 -3.996 -1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.980 -6.129 -1.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.197 -5.265 -0.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.083 -6.545 -0.144 1.00 0.00 H new ATOM 188 N ILE A 12 0.036 -1.217 -1.562 1.00 0.00 N ATOM 189 CA ILE A 12 0.084 -0.937 -2.988 1.00 0.00 C ATOM 190 C ILE A 12 0.564 0.499 -3.205 1.00 0.00 C ATOM 191 O ILE A 12 1.271 0.781 -4.172 1.00 0.00 O ATOM 192 CB ILE A 12 -1.267 -1.240 -3.639 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.123 -2.133 -2.738 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.080 -1.842 -5.033 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.364 -2.632 -3.481 1.00 0.00 C ATOM 0 H ILE A 12 -0.824 -0.924 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 12 0.803 -1.591 -3.481 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.805 -0.300 -3.763 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.533 -2.983 -2.396 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.425 -1.577 -1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.055 -2.048 -5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.538 -1.137 -5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.513 -2.770 -4.956 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.955 -3.264 -2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.964 -1.780 -3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.058 -3.208 -4.354 1.00 0.00 H new ATOM 207 N LEU A 13 0.161 1.369 -2.291 1.00 0.00 N ATOM 208 CA LEU A 13 0.542 2.768 -2.370 1.00 0.00 C ATOM 209 C LEU A 13 2.008 2.919 -1.958 1.00 0.00 C ATOM 210 O LEU A 13 2.721 3.771 -2.485 1.00 0.00 O ATOM 211 CB LEU A 13 -0.419 3.633 -1.551 1.00 0.00 C ATOM 212 CG LEU A 13 0.190 4.361 -0.352 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.734 5.731 -0.760 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.816 4.462 0.797 1.00 0.00 C ATOM 0 H LEU A 13 -0.426 1.132 -1.491 1.00 0.00 H new ATOM 0 HA LEU A 13 0.461 3.126 -3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.863 4.375 -2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.231 3.000 -1.192 1.00 0.00 H new ATOM 0 HG LEU A 13 1.035 3.775 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.161 6.227 0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.505 5.605 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.076 6.339 -1.163 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.358 4.984 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.695 5.013 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.113 3.461 1.110 1.00 0.00 H new ATOM 226 N VAL A 14 2.413 2.077 -1.018 1.00 0.00 N ATOM 227 CA VAL A 14 3.781 2.106 -0.528 1.00 0.00 C ATOM 228 C VAL A 14 4.735 1.744 -1.669 1.00 0.00 C ATOM 229 O VAL A 14 5.630 2.517 -2.005 1.00 0.00 O ATOM 230 CB VAL A 14 3.922 1.184 0.684 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.367 1.157 1.187 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.961 1.596 1.801 1.00 0.00 C ATOM 0 H VAL A 14 1.819 1.371 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 14 4.044 3.108 -0.190 1.00 0.00 H new ATOM 0 HB VAL A 14 3.657 0.174 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.440 0.494 2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.021 0.795 0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.670 2.163 1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.082 0.924 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.181 2.617 2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.935 1.540 1.437 1.00 0.00 H new ATOM 242 N GLN A 15 4.510 0.566 -2.234 1.00 0.00 N ATOM 243 CA GLN A 15 5.337 0.091 -3.330 1.00 0.00 C ATOM 244 C GLN A 15 5.365 1.123 -4.459 1.00 0.00 C ATOM 245 O GLN A 15 6.385 1.294 -5.125 1.00 0.00 O ATOM 246 CB GLN A 15 4.848 -1.265 -3.839 1.00 0.00 C ATOM 247 CG GLN A 15 6.019 -2.232 -4.035 1.00 0.00 C ATOM 248 CD GLN A 15 6.492 -2.228 -5.491 1.00 0.00 C ATOM 249 OE1 GLN A 15 6.182 -1.342 -6.270 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.261 -3.265 -5.812 1.00 0.00 N ATOM 0 H GLN A 15 3.767 -0.073 -1.953 1.00 0.00 H new ATOM 0 HA GLN A 15 6.354 -0.043 -2.960 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.137 -1.689 -3.130 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.318 -1.134 -4.782 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.843 -1.949 -3.380 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.716 -3.239 -3.750 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.482 -3.972 -5.111 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.629 -3.353 -6.759 1.00 0.00 H new ATOM 259 N ALA A 16 4.230 1.784 -4.641 1.00 0.00 N ATOM 260 CA ALA A 16 4.112 2.794 -5.680 1.00 0.00 C ATOM 261 C ALA A 16 5.172 3.874 -5.458 1.00 0.00 C ATOM 262 O ALA A 16 5.824 4.313 -6.404 1.00 0.00 O ATOM 263 CB ALA A 16 2.691 3.363 -5.678 1.00 0.00 C ATOM 0 H ALA A 16 3.385 1.640 -4.087 1.00 0.00 H new ATOM 0 HA ALA A 16 4.288 2.357 -6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.601 4.120 -6.457 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.561 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.481 3.813 -4.708 1.00 0.00 H new ATOM 269 N ASN A 17 5.312 4.273 -4.202 1.00 0.00 N ATOM 270 CA ASN A 17 6.282 5.294 -3.844 1.00 0.00 C ATOM 271 C ASN A 17 7.641 4.635 -3.600 1.00 0.00 C ATOM 272 O ASN A 17 8.642 5.029 -4.199 1.00 0.00 O ATOM 273 CB ASN A 17 5.871 6.018 -2.561 1.00 0.00 C ATOM 274 CG ASN A 17 6.224 7.505 -2.634 1.00 0.00 C ATOM 275 OD1 ASN A 17 6.347 8.089 -3.698 1.00 0.00 O ATOM 276 ND2 ASN A 17 6.380 8.083 -1.446 1.00 0.00 N ATOM 0 H ASN A 17 4.770 3.907 -3.419 1.00 0.00 H new ATOM 0 HA ASN A 17 6.334 6.012 -4.662 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.799 5.902 -2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.371 5.563 -1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.617 9.073 -1.388 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.263 7.536 -0.593 1.00 0.00 H new ATOM 283 N GLU A 18 7.635 3.644 -2.721 1.00 0.00 N ATOM 284 CA GLU A 18 8.854 2.928 -2.391 1.00 0.00 C ATOM 285 C GLU A 18 9.524 2.405 -3.664 1.00 0.00 C ATOM 286 O GLU A 18 10.700 2.042 -3.647 1.00 0.00 O ATOM 287 CB GLU A 18 8.573 1.787 -1.411 1.00 0.00 C ATOM 288 CG GLU A 18 8.978 2.175 0.012 1.00 0.00 C ATOM 289 CD GLU A 18 10.073 1.245 0.543 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.995 0.905 1.743 1.00 0.00 O ATOM 291 OE2 GLU A 18 10.961 0.897 -0.264 1.00 0.00 O ATOM 0 H GLU A 18 6.804 3.320 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 18 9.538 3.622 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.513 1.535 -1.435 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.120 0.896 -1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.333 3.205 0.025 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.108 2.130 0.667 1.00 0.00 H new ATOM 299 N ALA A 19 8.746 2.383 -4.737 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.910 -6.016 1.00 0.00 C ATOM 301 C ALA A 19 10.332 2.868 -6.518 1.00 0.00 C ATOM 302 O ALA A 19 11.373 2.430 -7.007 1.00 0.00 O ATOM 303 CB ALA A 19 8.088 1.774 -7.002 1.00 0.00 C ATOM 0 H ALA A 19 7.772 2.685 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 19 9.705 0.925 -5.910 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.465 1.419 -7.961 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.361 1.062 -6.612 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.609 2.744 -7.136 1.00 0.00 H new ATOM 309 N GLU A 20 10.050 4.155 -6.380 1.00 0.00 N ATOM 310 CA GLU A 20 10.988 5.176 -6.813 1.00 0.00 C ATOM 311 C GLU A 20 12.119 5.325 -5.794 1.00 0.00 C ATOM 312 O GLU A 20 13.257 4.941 -6.063 1.00 0.00 O ATOM 313 CB GLU A 20 10.277 6.512 -7.041 1.00 0.00 C ATOM 314 CG GLU A 20 11.196 7.509 -7.748 1.00 0.00 C ATOM 315 CD GLU A 20 10.689 8.942 -7.571 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.484 9.767 -7.071 1.00 0.00 O ATOM 317 OE2 GLU A 20 9.519 9.180 -7.940 1.00 0.00 O ATOM 0 H GLU A 20 9.186 4.514 -5.975 1.00 0.00 H new ATOM 0 HA GLU A 20 11.421 4.864 -7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.379 6.353 -7.638 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.955 6.924 -6.085 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.206 7.425 -7.348 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.252 7.268 -8.809 1.00 0.00 H new ATOM 325 N THR A 21 11.769 5.884 -4.646 1.00 0.00 N ATOM 326 CA THR A 21 12.741 6.090 -3.585 1.00 0.00 C ATOM 327 C THR A 21 13.735 4.927 -3.542 1.00 0.00 C ATOM 328 O THR A 21 13.432 3.866 -2.997 1.00 0.00 O ATOM 329 CB THR A 21 11.976 6.285 -2.274 1.00 0.00 C ATOM 330 OG1 THR A 21 12.260 7.631 -1.904 1.00 0.00 O ATOM 331 CG2 THR A 21 12.557 5.454 -1.128 1.00 0.00 C ATOM 0 H THR A 21 10.825 6.201 -4.426 1.00 0.00 H new ATOM 0 HA THR A 21 13.340 6.983 -3.764 1.00 0.00 H new ATOM 0 HB THR A 21 10.929 6.019 -2.421 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.802 7.843 -1.064 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.978 5.629 -0.221 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.514 4.396 -1.387 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.594 5.744 -0.958 1.00 0.00 H new ATOM 339 N THR A 22 14.902 5.167 -4.122 1.00 0.00 N ATOM 340 CA THR A 22 15.943 4.153 -4.156 1.00 0.00 C ATOM 341 C THR A 22 16.966 4.402 -3.046 1.00 0.00 C ATOM 342 O THR A 22 17.432 5.527 -2.867 1.00 0.00 O ATOM 343 CB THR A 22 16.554 4.151 -5.558 1.00 0.00 C ATOM 344 OG1 THR A 22 17.470 3.060 -5.536 1.00 0.00 O ATOM 345 CG2 THR A 22 17.439 5.373 -5.813 1.00 0.00 C ATOM 0 H THR A 22 15.150 6.048 -4.572 1.00 0.00 H new ATOM 0 HA THR A 22 15.536 3.160 -3.962 1.00 0.00 H new ATOM 0 HB THR A 22 15.757 4.118 -6.301 1.00 0.00 H new ATOM 0 HG1 THR A 22 17.910 2.985 -6.408 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.848 5.322 -6.822 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.845 6.281 -5.707 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.256 5.388 -5.091 1.00 0.00 H new ATOM 353 N THR A 23 17.287 3.335 -2.330 1.00 0.00 N ATOM 354 CA THR A 23 18.247 3.423 -1.243 1.00 0.00 C ATOM 355 C THR A 23 19.647 3.710 -1.790 1.00 0.00 C ATOM 356 O THR A 23 20.550 2.884 -1.656 1.00 0.00 O ATOM 357 CB THR A 23 18.164 2.129 -0.433 1.00 0.00 C ATOM 358 OG1 THR A 23 18.767 1.151 -1.275 1.00 0.00 O ATOM 359 CG2 THR A 23 16.726 1.637 -0.261 1.00 0.00 C ATOM 0 H THR A 23 16.899 2.404 -2.481 1.00 0.00 H new ATOM 0 HA THR A 23 18.016 4.255 -0.577 1.00 0.00 H new ATOM 0 HB THR A 23 18.614 2.286 0.547 1.00 0.00 H new ATOM 0 HG1 THR A 23 19.699 1.399 -1.450 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.724 0.716 0.321 1.00 0.00 H new ATOM 0 HG22 THR A 23 16.141 2.396 0.259 1.00 0.00 H new ATOM 0 HG23 THR A 23 16.286 1.448 -1.240 1.00 0.00 H new ATOM 367 N ALA A 24 19.783 4.881 -2.395 1.00 0.00 N ATOM 368 CA ALA A 24 21.058 5.285 -2.962 1.00 0.00 C ATOM 369 C ALA A 24 21.586 6.505 -2.203 1.00 0.00 C ATOM 370 O ALA A 24 22.624 6.431 -1.548 1.00 0.00 O ATOM 371 CB ALA A 24 20.887 5.559 -4.458 1.00 0.00 C ATOM 0 H ALA A 24 19.032 5.562 -2.505 1.00 0.00 H new ATOM 0 HA ALA A 24 21.794 4.488 -2.858 1.00 0.00 H new ATOM 0 HB1 ALA A 24 21.843 5.862 -4.884 1.00 0.00 H new ATOM 0 HB2 ALA A 24 20.538 4.654 -4.956 1.00 0.00 H new ATOM 0 HB3 ALA A 24 20.157 6.356 -4.601 1.00 0.00 H new ATOM 377 N SER A 25 20.845 7.598 -2.316 1.00 0.00 N ATOM 378 CA SER A 25 21.226 8.831 -1.649 1.00 0.00 C ATOM 379 C SER A 25 21.474 8.566 -0.162 1.00 0.00 C ATOM 380 O SER A 25 21.540 9.501 0.635 1.00 0.00 O ATOM 381 CB SER A 25 20.152 9.906 -1.825 1.00 0.00 C ATOM 382 OG SER A 25 20.637 11.205 -1.497 1.00 0.00 O ATOM 0 H SER A 25 19.983 7.655 -2.859 1.00 0.00 H new ATOM 0 HA SER A 25 22.146 9.197 -2.105 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.799 9.901 -2.856 1.00 0.00 H new ATOM 0 HB3 SER A 25 19.295 9.669 -1.194 1.00 0.00 H new ATOM 0 HG SER A 25 21.120 11.168 -0.645 1.00 0.00 H new TER 388 SER A 25