USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.253 K(o=-0.25,f=-3.5!) 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= -1.27 K(o=-1.3,f=-4!) USER MOD Single : A 17 ASN : amide:sc= -0.115 K(o=-0.12,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.87 USER MOD Single : A 23 THR OG1 : rot -70:sc= 1.05 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.550 -8.042 6.703 1.00 0.00 N ATOM 2 CA ALA A 1 -17.421 -7.201 7.061 1.00 0.00 C ATOM 3 C ALA A 1 -16.464 -7.106 5.871 1.00 0.00 C ATOM 4 O ALA A 1 -15.682 -8.022 5.623 1.00 0.00 O ATOM 5 CB ALA A 1 -16.741 -7.765 8.311 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.203 -8.109 7.510 1.00 0.00 H new ATOM 0 H2 ALA A 1 -19.047 -7.628 5.889 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.210 -8.993 6.454 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.755 -6.191 7.298 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.894 -7.134 8.580 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.454 -7.786 9.135 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.390 -8.777 8.109 1.00 0.00 H new ATOM 11 N LYS A 2 -16.558 -5.988 5.166 1.00 0.00 N ATOM 12 CA LYS A 2 -15.710 -5.760 4.008 1.00 0.00 C ATOM 13 C LYS A 2 -15.394 -4.267 3.898 1.00 0.00 C ATOM 14 O LYS A 2 -15.635 -3.507 4.835 1.00 0.00 O ATOM 15 CB LYS A 2 -16.355 -6.347 2.750 1.00 0.00 C ATOM 16 CG LYS A 2 -17.059 -7.669 3.059 1.00 0.00 C ATOM 17 CD LYS A 2 -17.586 -8.322 1.780 1.00 0.00 C ATOM 18 CE LYS A 2 -18.124 -9.726 2.063 1.00 0.00 C ATOM 19 NZ LYS A 2 -19.603 -9.713 2.121 1.00 0.00 N ATOM 0 H LYS A 2 -17.208 -5.230 5.374 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.758 -6.279 4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.073 -5.636 2.340 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.593 -6.507 1.987 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.366 -8.346 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.885 -7.493 3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.376 -7.705 1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.788 -8.377 1.040 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -17.791 -10.413 1.285 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.720 -10.093 3.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -19.951 -10.674 2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -19.915 -9.073 2.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -19.983 -9.383 1.211 1.00 0.00 H new ATOM 33 N VAL A 3 -14.860 -3.890 2.746 1.00 0.00 N ATOM 34 CA VAL A 3 -14.508 -2.502 2.502 1.00 0.00 C ATOM 35 C VAL A 3 -13.215 -2.169 3.248 1.00 0.00 C ATOM 36 O VAL A 3 -12.947 -1.006 3.544 1.00 0.00 O ATOM 37 CB VAL A 3 -15.674 -1.591 2.890 1.00 0.00 C ATOM 38 CG1 VAL A 3 -15.570 -0.237 2.187 1.00 0.00 C ATOM 39 CG2 VAL A 3 -17.017 -2.262 2.592 1.00 0.00 C ATOM 0 H VAL A 3 -14.662 -4.522 1.971 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.322 -2.336 1.441 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.618 -1.415 3.964 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -16.411 0.391 2.481 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.637 0.250 2.471 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.587 -0.385 1.107 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.829 -1.593 2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -17.085 -2.482 1.527 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.094 -3.189 3.160 1.00 0.00 H new ATOM 49 N ASN A 4 -12.448 -3.212 3.531 1.00 0.00 N ATOM 50 CA ASN A 4 -11.189 -3.045 4.237 1.00 0.00 C ATOM 51 C ASN A 4 -10.032 -3.167 3.244 1.00 0.00 C ATOM 52 O ASN A 4 -9.308 -4.161 3.248 1.00 0.00 O ATOM 53 CB ASN A 4 -11.010 -4.123 5.308 1.00 0.00 C ATOM 54 CG ASN A 4 -9.922 -3.729 6.308 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.596 -2.566 6.483 1.00 0.00 O ATOM 56 ND2 ASN A 4 -9.381 -4.758 6.953 1.00 0.00 N ATOM 0 H ASN A 4 -12.674 -4.175 3.284 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.197 -2.064 4.712 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.952 -4.278 5.833 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.749 -5.070 4.835 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.646 -4.599 7.642 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.701 -5.707 6.759 1.00 0.00 H new ATOM 63 N ILE A 5 -9.893 -2.141 2.417 1.00 0.00 N ATOM 64 CA ILE A 5 -8.837 -2.121 1.420 1.00 0.00 C ATOM 65 C ILE A 5 -7.954 -0.891 1.643 1.00 0.00 C ATOM 66 O ILE A 5 -6.939 -0.721 0.970 1.00 0.00 O ATOM 67 CB ILE A 5 -9.427 -2.207 0.012 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.894 -3.435 -0.732 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.179 -0.913 -0.766 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.848 -4.622 -0.582 1.00 0.00 C ATOM 0 H ILE A 5 -10.495 -1.317 2.417 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.197 -2.997 1.526 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.507 -2.328 0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.766 -3.198 -1.788 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.911 -3.702 -0.344 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.609 -1.000 -1.764 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.645 -0.078 -0.242 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.106 -0.737 -0.847 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.447 -5.481 -1.119 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.955 -4.872 0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.823 -4.360 -0.993 1.00 0.00 H new ATOM 82 N LYS A 6 -8.374 -0.065 2.591 1.00 0.00 N ATOM 83 CA LYS A 6 -7.634 1.143 2.911 1.00 0.00 C ATOM 84 C LYS A 6 -6.227 0.767 3.379 1.00 0.00 C ATOM 85 O LYS A 6 -5.250 1.410 3.000 1.00 0.00 O ATOM 86 CB LYS A 6 -8.409 1.994 3.918 1.00 0.00 C ATOM 87 CG LYS A 6 -7.690 3.318 4.186 1.00 0.00 C ATOM 88 CD LYS A 6 -8.398 4.114 5.285 1.00 0.00 C ATOM 89 CE LYS A 6 -8.229 3.440 6.647 1.00 0.00 C ATOM 90 NZ LYS A 6 -8.008 4.454 7.703 1.00 0.00 N ATOM 0 H LYS A 6 -9.217 -0.209 3.147 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.519 1.765 2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.411 2.191 3.538 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.525 1.444 4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.659 3.123 4.480 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.654 3.908 3.270 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.994 5.126 5.324 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.458 4.203 5.049 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.116 2.851 6.880 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.386 2.749 6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.895 3.980 8.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.149 4.999 7.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.825 5.097 7.743 1.00 0.00 H new ATOM 104 N PRO A 7 -6.167 -0.302 4.218 1.00 0.00 N ATOM 105 CA PRO A 7 -4.896 -0.772 4.741 1.00 0.00 C ATOM 106 C PRO A 7 -4.106 -1.526 3.668 1.00 0.00 C ATOM 107 O PRO A 7 -2.883 -1.411 3.598 1.00 0.00 O ATOM 108 CB PRO A 7 -5.259 -1.643 5.932 1.00 0.00 C ATOM 109 CG PRO A 7 -6.725 -2.005 5.753 1.00 0.00 C ATOM 110 CD PRO A 7 -7.304 -1.089 4.688 1.00 0.00 C ATOM 0 HA PRO A 7 -4.239 0.043 5.045 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.637 -2.538 5.965 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.100 -1.109 6.869 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.827 -3.049 5.455 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.265 -1.887 6.693 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.753 -1.660 3.876 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.086 -0.450 5.098 1.00 0.00 H new ATOM 118 N LEU A 8 -4.838 -2.280 2.861 1.00 0.00 N ATOM 119 CA LEU A 8 -4.220 -3.051 1.796 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 -4.107 1.266 1.00 0.00 C ATOM 123 CG LEU A 8 -4.648 -5.533 1.171 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.728 -6.242 2.525 1.00 0.00 C ATOM 125 CD2 LEU A 8 -5.361 -6.321 0.070 1.00 0.00 C ATOM 0 H LEU A 8 -5.852 -2.373 2.923 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.360 -3.603 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.073 -4.118 1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.527 -3.800 0.275 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.594 -5.478 0.897 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.334 -7.254 2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.140 -5.691 3.259 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.767 -6.286 2.852 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.954 -7.331 0.024 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.428 -6.369 0.289 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.210 -5.825 -0.889 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 -4.160 -0.132 -0.612 1.00 0.00 C ATOM 139 C GLU A 9 -2.761 0.422 -0.335 1.00 0.00 C ATOM 140 O GLU A 9 -2.007 0.708 -1.265 1.00 0.00 O ATOM 141 CB GLU A 9 -5.191 0.996 -0.677 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 -5.882 2.100 -2.838 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.457 3.153 -2.483 1.00 0.00 O ATOM 145 OE2 GLU A 9 -5.178 1.956 -3.860 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 -4.148 -0.627 -1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.826 0.965 0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.682 1.960 -0.671 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.783 -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 -2.454 0.554 0.947 1.00 0.00 N ATOM 154 CA ASP A 10 -1.158 1.068 1.357 1.00 0.00 C ATOM 155 C ASP A 10 -0.055 0.196 0.754 1.00 0.00 C ATOM 156 O ASP A 10 0.817 0.697 0.045 1.00 0.00 O ATOM 157 CB ASP A 10 -1.009 1.031 2.880 1.00 0.00 C ATOM 158 CG ASP A 10 0.335 1.533 3.410 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.580 2.751 3.276 1.00 0.00 O ATOM 160 OD2 ASP A 10 1.089 0.687 3.937 1.00 0.00 O ATOM 0 H ASP A 10 -3.080 0.314 1.715 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.078 2.098 1.011 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.804 1.631 3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.157 0.006 3.220 1.00 0.00 H new ATOM 166 N LYS A 11 -0.129 -1.091 1.056 1.00 0.00 N ATOM 167 CA LYS A 11 0.853 -2.036 0.551 1.00 0.00 C ATOM 168 C LYS A 11 1.049 -1.808 -0.949 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 0.450 -3.469 0.908 1.00 0.00 C ATOM 171 CG LYS A 11 1.214 -4.482 0.054 1.00 0.00 C ATOM 172 CD LYS A 11 2.725 -4.250 0.148 1.00 0.00 C ATOM 173 CE LYS A 11 3.442 -4.811 -1.081 1.00 0.00 C ATOM 174 NZ LYS A 11 4.480 -5.786 -0.675 1.00 0.00 N ATOM 0 H LYS A 11 -0.854 -1.502 1.644 1.00 0.00 H new ATOM 0 HA LYS A 11 1.820 -1.873 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.649 -3.654 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.622 -3.597 0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.977 -5.493 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.894 -4.402 -0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.928 -3.183 0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.114 -4.724 1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.721 -5.292 -1.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.899 -3.998 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.957 -6.157 -1.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.177 -5.316 -0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.036 -6.570 -0.156 1.00 0.00 H new ATOM 188 N ILE A 12 0.036 -1.217 -1.563 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 1.270 0.781 -4.172 1.00 0.00 O ATOM 192 CB ILE A 12 -1.267 -1.240 -3.640 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.123 -2.133 -2.739 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 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 12 0.803 -1.592 -3.481 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.805 -0.300 -3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.533 -2.983 -2.397 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.425 -1.577 -1.851 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 -1.138 -5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.514 -2.770 -4.955 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 -3.059 -3.208 -4.355 1.00 0.00 H new ATOM 207 N LEU A 13 0.162 1.369 -2.290 1.00 0.00 N ATOM 208 CA LEU A 13 0.542 2.768 -2.371 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 2.720 3.770 -2.486 1.00 0.00 O ATOM 211 CB LEU A 13 -0.419 3.633 -1.552 1.00 0.00 C ATOM 212 CG LEU A 13 0.191 4.361 -0.352 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.735 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 -0.423 1.131 -1.489 1.00 0.00 H new ATOM 0 HA LEU A 13 0.461 3.125 -3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.863 4.376 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.231 3.000 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 13 1.036 3.775 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.163 6.227 0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.506 5.605 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.075 6.339 -1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.358 4.983 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.695 5.014 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.113 3.461 1.109 1.00 0.00 H new ATOM 226 N VAL A 14 2.414 2.078 -1.018 1.00 0.00 N ATOM 227 CA VAL A 14 3.782 2.107 -0.529 1.00 0.00 C ATOM 228 C VAL A 14 4.735 1.744 -1.670 1.00 0.00 C ATOM 229 O VAL A 14 5.630 2.518 -2.005 1.00 0.00 O ATOM 230 CB VAL A 14 3.923 1.185 0.684 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.368 1.157 1.186 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.963 1.598 1.802 1.00 0.00 C ATOM 0 H VAL A 14 1.820 1.373 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 14 4.046 3.109 -0.192 1.00 0.00 H new ATOM 0 HB VAL A 14 3.657 0.176 0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.441 0.494 2.048 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.022 0.794 0.393 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.672 2.163 1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.084 0.926 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.184 2.619 2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.937 1.543 1.439 1.00 0.00 H new ATOM 242 N GLN A 15 4.509 0.567 -2.234 1.00 0.00 N ATOM 243 CA GLN A 15 5.337 0.092 -3.330 1.00 0.00 C ATOM 244 C GLN A 15 5.365 1.123 -4.460 1.00 0.00 C ATOM 245 O GLN A 15 6.385 1.293 -5.126 1.00 0.00 O ATOM 246 CB GLN A 15 4.848 -1.266 -3.838 1.00 0.00 C ATOM 247 CG GLN A 15 6.019 -2.232 -4.036 1.00 0.00 C ATOM 248 CD GLN A 15 6.571 -2.139 -5.459 1.00 0.00 C ATOM 249 OE1 GLN A 15 6.693 -1.072 -6.037 1.00 0.00 O ATOM 250 NE2 GLN A 15 6.897 -3.314 -5.990 1.00 0.00 N ATOM 0 H GLN A 15 3.765 -0.072 -1.953 1.00 0.00 H new ATOM 0 HA GLN A 15 6.354 -0.040 -2.960 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.138 -1.690 -3.128 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.316 -1.136 -4.780 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.809 -2.004 -3.320 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.692 -3.252 -3.835 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.769 -4.170 -5.451 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.275 -3.359 -6.936 1.00 0.00 H new ATOM 259 N ALA A 16 4.231 1.784 -4.642 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 5.173 3.874 -5.459 1.00 0.00 C ATOM 262 O ALA A 16 5.825 4.312 -6.404 1.00 0.00 O ATOM 263 CB ALA A 16 2.691 3.363 -5.679 1.00 0.00 C ATOM 0 H ALA A 16 3.387 1.640 -4.088 1.00 0.00 H new ATOM 0 HA ALA A 16 4.287 2.356 -6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.602 4.121 -6.458 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.561 -5.870 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.480 3.813 -4.709 1.00 0.00 H new ATOM 269 N ASN A 17 5.311 4.273 -4.202 1.00 0.00 N ATOM 270 CA ASN A 17 6.282 5.293 -3.845 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 5.870 6.019 -2.562 1.00 0.00 C ATOM 274 CG ASN A 17 6.224 7.506 -2.635 1.00 0.00 C ATOM 275 OD1 ASN A 17 6.995 7.946 -3.472 1.00 0.00 O ATOM 276 ND2 ASN A 17 5.620 8.252 -1.716 1.00 0.00 N ATOM 0 H ASN A 17 4.767 3.909 -3.420 1.00 0.00 H new ATOM 0 HA ASN A 17 6.335 6.010 -4.665 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.798 5.904 -2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.369 5.564 -1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.791 9.257 -1.682 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.986 7.820 -1.044 1.00 0.00 H new ATOM 283 N GLU A 18 7.634 3.645 -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 9.523 2.404 -3.663 1.00 0.00 C ATOM 286 O GLU A 18 10.698 2.041 -3.646 1.00 0.00 O ATOM 287 CB GLU A 18 8.572 1.789 -1.410 1.00 0.00 C ATOM 288 CG GLU A 18 8.979 2.176 0.013 1.00 0.00 C ATOM 289 CD GLU A 18 10.086 1.258 0.536 1.00 0.00 C ATOM 290 OE1 GLU A 18 11.002 0.963 -0.261 1.00 0.00 O ATOM 291 OE2 GLU A 18 9.990 0.872 1.722 1.00 0.00 O ATOM 0 H GLU A 18 6.802 3.322 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 18 9.539 3.622 -1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.511 1.539 -1.433 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.117 0.896 -1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.322 3.210 0.028 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.112 2.118 0.671 1.00 0.00 H new ATOM 299 N ALA A 19 8.747 2.383 -4.736 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.910 -6.014 1.00 0.00 C ATOM 301 C ALA A 19 10.333 2.866 -6.517 1.00 0.00 C ATOM 302 O ALA A 19 11.374 2.428 -7.004 1.00 0.00 O ATOM 303 CB ALA A 19 8.088 1.774 -7.001 1.00 0.00 C ATOM 0 H ALA A 19 7.773 2.686 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 19 9.704 0.925 -5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.465 1.419 -7.960 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.361 1.062 -6.611 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.610 2.744 -7.136 1.00 0.00 H new ATOM 309 N GLU A 20 10.052 4.154 -6.380 1.00 0.00 N ATOM 310 CA GLU A 20 10.989 5.175 -6.814 1.00 0.00 C ATOM 311 C GLU A 20 12.117 5.327 -5.793 1.00 0.00 C ATOM 312 O GLU A 20 13.255 4.941 -6.056 1.00 0.00 O ATOM 313 CB GLU A 20 10.277 6.509 -7.048 1.00 0.00 C ATOM 314 CG GLU A 20 11.199 7.506 -7.753 1.00 0.00 C ATOM 315 CD GLU A 20 10.545 8.886 -7.846 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.689 9.650 -6.868 1.00 0.00 O ATOM 317 OE2 GLU A 20 9.916 9.145 -8.895 1.00 0.00 O ATOM 0 H GLU A 20 9.188 4.513 -5.974 1.00 0.00 H new ATOM 0 HA GLU A 20 11.424 4.862 -7.763 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.382 6.347 -7.649 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.949 6.923 -6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.141 7.582 -7.210 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.436 7.144 -8.753 1.00 0.00 H new ATOM 325 N THR A 21 11.764 5.893 -4.648 1.00 0.00 N ATOM 326 CA THR A 21 12.733 6.102 -3.586 1.00 0.00 C ATOM 327 C THR A 21 13.727 4.939 -3.534 1.00 0.00 C ATOM 328 O THR A 21 13.374 3.802 -3.842 1.00 0.00 O ATOM 329 CB THR A 21 11.965 6.302 -2.278 1.00 0.00 C ATOM 330 OG1 THR A 21 12.250 7.650 -1.912 1.00 0.00 O ATOM 331 CG2 THR A 21 12.541 5.475 -1.127 1.00 0.00 C ATOM 0 H THR A 21 10.820 6.213 -4.433 1.00 0.00 H new ATOM 0 HA THR A 21 13.333 6.994 -3.768 1.00 0.00 H new ATOM 0 HB THR A 21 10.919 6.036 -2.428 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.790 7.866 -1.074 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.959 5.654 -0.223 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.498 4.416 -1.382 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.578 5.764 -0.954 1.00 0.00 H new ATOM 339 N THR A 22 14.950 5.264 -3.143 1.00 0.00 N ATOM 340 CA THR A 22 15.997 4.261 -3.046 1.00 0.00 C ATOM 341 C THR A 22 15.440 2.964 -2.459 1.00 0.00 C ATOM 342 O THR A 22 15.061 2.055 -3.197 1.00 0.00 O ATOM 343 CB THR A 22 17.146 4.854 -2.228 1.00 0.00 C ATOM 344 OG1 THR A 22 17.728 3.727 -1.579 1.00 0.00 O ATOM 345 CG2 THR A 22 16.653 5.734 -1.078 1.00 0.00 C ATOM 0 H THR A 22 15.240 6.209 -2.889 1.00 0.00 H new ATOM 0 HA THR A 22 16.383 3.996 -4.030 1.00 0.00 H new ATOM 0 HB THR A 22 17.792 5.440 -2.882 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.483 4.021 -1.028 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.508 6.129 -0.530 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.065 6.560 -1.478 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.034 5.140 -0.405 1.00 0.00 H new ATOM 353 N THR A 23 15.407 2.916 -1.135 1.00 0.00 N ATOM 354 CA THR A 23 14.903 1.745 -0.439 1.00 0.00 C ATOM 355 C THR A 23 14.963 1.956 1.074 1.00 0.00 C ATOM 356 O THR A 23 15.242 1.021 1.824 1.00 0.00 O ATOM 357 CB THR A 23 15.702 0.532 -0.917 1.00 0.00 C ATOM 358 OG1 THR A 23 15.333 -0.506 -0.011 1.00 0.00 O ATOM 359 CG2 THR A 23 17.207 0.699 -0.698 1.00 0.00 C ATOM 0 H THR A 23 15.722 3.671 -0.525 1.00 0.00 H new ATOM 0 HA THR A 23 13.852 1.570 -0.668 1.00 0.00 H new ATOM 0 HB THR A 23 15.506 0.362 -1.976 1.00 0.00 H new ATOM 0 HG1 THR A 23 15.712 -0.319 0.873 1.00 0.00 H new ATOM 0 HG21 THR A 23 17.727 -0.190 -1.054 1.00 0.00 H new ATOM 0 HG22 THR A 23 17.560 1.571 -1.248 1.00 0.00 H new ATOM 0 HG23 THR A 23 17.407 0.835 0.365 1.00 0.00 H new ATOM 367 N ALA A 24 14.699 3.189 1.479 1.00 0.00 N ATOM 368 CA ALA A 24 14.720 3.534 2.891 1.00 0.00 C ATOM 369 C ALA A 24 13.310 3.928 3.336 1.00 0.00 C ATOM 370 O ALA A 24 12.768 3.348 4.275 1.00 0.00 O ATOM 371 CB ALA A 24 15.739 4.650 3.128 1.00 0.00 C ATOM 0 H ALA A 24 14.469 3.962 0.854 1.00 0.00 H new ATOM 0 HA ALA A 24 15.028 2.678 3.491 1.00 0.00 H new ATOM 0 HB1 ALA A 24 15.755 4.909 4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 24 16.729 4.310 2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 24 15.460 5.527 2.544 1.00 0.00 H new ATOM 377 N SER A 25 12.758 4.912 2.641 1.00 0.00 N ATOM 378 CA SER A 25 11.422 5.390 2.954 1.00 0.00 C ATOM 379 C SER A 25 10.412 4.248 2.820 1.00 0.00 C ATOM 380 O SER A 25 9.443 4.181 3.574 1.00 0.00 O ATOM 381 CB SER A 25 11.027 6.555 2.044 1.00 0.00 C ATOM 382 OG SER A 25 9.917 6.231 1.212 1.00 0.00 O ATOM 0 H SER A 25 13.211 5.391 1.863 1.00 0.00 H new ATOM 0 HA SER A 25 11.420 5.750 3.983 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.781 7.424 2.654 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.877 6.833 1.421 1.00 0.00 H new ATOM 0 HG SER A 25 9.695 7.001 0.648 1.00 0.00 H new TER 388 SER A 25