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 Single : A 1 ALA N :NH3+ -178:sc= 0 (180deg=-0.00417) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0559 K(o=-0.056,f=-1.5!) 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= -0.142 K(o=-0.14,f=-1.9) USER MOD Single : A 17 ASN : amide:sc= -0.205 K(o=-0.2,f=-1.5!) 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 62:sc= 0.241 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.494 -6.317 8.353 1.00 0.00 N ATOM 2 CA ALA A 1 -15.864 -7.476 7.558 1.00 0.00 C ATOM 3 C ALA A 1 -15.313 -7.315 6.141 1.00 0.00 C ATOM 4 O ALA A 1 -14.584 -8.176 5.652 1.00 0.00 O ATOM 5 CB ALA A 1 -17.385 -7.644 7.577 1.00 0.00 C ATOM 0 H1 ALA A 1 -15.838 -6.440 9.327 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.459 -6.218 8.362 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.920 -5.463 7.940 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.430 -8.383 7.978 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.663 -8.513 6.981 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.723 -7.785 8.604 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.855 -6.753 7.160 1.00 0.00 H new ATOM 11 N LYS A 2 -15.682 -6.204 5.519 1.00 0.00 N ATOM 12 CA LYS A 2 -15.233 -5.919 4.167 1.00 0.00 C ATOM 13 C LYS A 2 -14.868 -4.437 4.057 1.00 0.00 C ATOM 14 O LYS A 2 -14.641 -3.774 5.068 1.00 0.00 O ATOM 15 CB LYS A 2 -16.281 -6.371 3.148 1.00 0.00 C ATOM 16 CG LYS A 2 -16.967 -7.661 3.602 1.00 0.00 C ATOM 17 CD LYS A 2 -18.184 -7.355 4.478 1.00 0.00 C ATOM 18 CE LYS A 2 -19.364 -6.879 3.628 1.00 0.00 C ATOM 19 NZ LYS A 2 -20.605 -6.850 4.435 1.00 0.00 N ATOM 0 H LYS A 2 -16.287 -5.491 5.927 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.332 -6.488 3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.026 -5.586 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.807 -6.529 2.179 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.277 -8.238 2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.260 -8.277 4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.469 -8.247 5.036 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -17.927 -6.590 5.211 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.157 -5.885 3.232 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.495 -7.542 2.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -21.396 -6.525 3.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.809 -7.805 4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -20.482 -6.200 5.237 1.00 0.00 H new ATOM 33 N VAL A 3 -14.824 -3.961 2.822 1.00 0.00 N ATOM 34 CA VAL A 3 -14.491 -2.569 2.567 1.00 0.00 C ATOM 35 C VAL A 3 -13.193 -2.219 3.297 1.00 0.00 C ATOM 36 O VAL A 3 -12.935 -1.051 3.587 1.00 0.00 O ATOM 37 CB VAL A 3 -15.663 -1.669 2.965 1.00 0.00 C ATOM 38 CG1 VAL A 3 -16.972 -2.174 2.354 1.00 0.00 C ATOM 39 CG2 VAL A 3 -15.775 -1.556 4.486 1.00 0.00 C ATOM 0 H VAL A 3 -15.013 -4.514 1.986 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.320 -2.405 1.503 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.471 -0.672 2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -17.790 -1.517 2.652 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -16.888 -2.179 1.267 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -17.172 -3.186 2.707 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.616 -0.911 4.742 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.934 -2.546 4.914 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.856 -1.130 4.888 1.00 0.00 H new ATOM 49 N ASN A 4 -12.409 -3.250 3.575 1.00 0.00 N ATOM 50 CA ASN A 4 -11.145 -3.066 4.266 1.00 0.00 C ATOM 51 C ASN A 4 -9.998 -3.176 3.259 1.00 0.00 C ATOM 52 O ASN A 4 -9.262 -4.162 3.258 1.00 0.00 O ATOM 53 CB ASN A 4 -10.940 -4.140 5.336 1.00 0.00 C ATOM 54 CG ASN A 4 -9.937 -3.676 6.394 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.827 -2.503 6.711 1.00 0.00 O ATOM 56 ND2 ASN A 4 -9.211 -4.659 6.920 1.00 0.00 N ATOM 0 H ASN A 4 -12.626 -4.217 3.334 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.159 -2.084 4.740 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.893 -4.372 5.811 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.584 -5.059 4.870 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.512 -4.451 7.633 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.353 -5.620 6.610 1.00 0.00 H new ATOM 63 N ILE A 5 -9.882 -2.151 2.428 1.00 0.00 N ATOM 64 CA ILE A 5 -8.837 -2.120 1.419 1.00 0.00 C ATOM 65 C ILE A 5 -7.955 -0.891 1.642 1.00 0.00 C ATOM 66 O ILE A 5 -6.940 -0.720 0.969 1.00 0.00 O ATOM 67 CB ILE A 5 -9.444 -2.196 0.016 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.897 -3.399 -0.754 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.234 -0.885 -0.743 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.947 -3.957 -1.717 1.00 0.00 C ATOM 0 H ILE A 5 -10.495 -1.335 2.433 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.193 -2.995 1.510 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.520 -2.341 0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.007 -3.105 -1.311 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.592 -4.176 -0.053 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.674 -0.965 -1.737 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.711 -0.069 -0.199 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.167 -0.684 -0.834 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.533 -4.811 -2.252 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.826 -4.273 -1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.232 -3.185 -2.432 1.00 0.00 H new ATOM 82 N LYS A 6 -8.375 -0.065 2.589 1.00 0.00 N ATOM 83 CA LYS A 6 -7.635 1.145 2.909 1.00 0.00 C ATOM 84 C LYS A 6 -6.228 0.768 3.378 1.00 0.00 C ATOM 85 O LYS A 6 -5.251 1.412 2.999 1.00 0.00 O ATOM 86 CB LYS A 6 -8.411 1.997 3.916 1.00 0.00 C ATOM 87 CG LYS A 6 -7.690 3.319 4.185 1.00 0.00 C ATOM 88 CD LYS A 6 -8.400 4.117 5.281 1.00 0.00 C ATOM 89 CE LYS A 6 -8.255 3.430 6.640 1.00 0.00 C ATOM 90 NZ LYS A 6 -7.694 4.370 7.638 1.00 0.00 N ATOM 0 H LYS A 6 -9.218 -0.209 3.145 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.520 1.767 2.021 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.412 2.196 3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.529 1.446 4.849 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.660 3.122 4.483 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.650 3.908 3.269 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.983 5.123 5.332 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.456 4.222 5.033 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.227 3.069 6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.606 2.559 6.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.602 3.888 8.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.758 4.694 7.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.328 5.188 7.739 1.00 0.00 H new ATOM 104 N PRO A 7 -6.169 -0.301 4.217 1.00 0.00 N ATOM 105 CA PRO A 7 -4.898 -0.771 4.740 1.00 0.00 C ATOM 106 C PRO A 7 -4.107 -1.524 3.669 1.00 0.00 C ATOM 107 O PRO A 7 -2.885 -1.409 3.598 1.00 0.00 O ATOM 108 CB PRO A 7 -5.262 -1.642 5.932 1.00 0.00 C ATOM 109 CG PRO A 7 -6.727 -2.003 5.752 1.00 0.00 C ATOM 110 CD PRO A 7 -7.306 -1.087 4.686 1.00 0.00 C ATOM 0 HA PRO A 7 -4.241 0.044 5.044 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.641 -2.537 5.966 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.104 -1.108 6.869 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.829 -3.047 5.455 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.267 -1.885 6.691 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.755 -1.659 3.874 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.088 -0.447 5.095 1.00 0.00 H new ATOM 118 N LEU A 8 -4.837 -2.280 2.861 1.00 0.00 N ATOM 119 CA LEU A 8 -4.220 -3.051 1.797 1.00 0.00 C ATOM 120 C LEU A 8 -3.699 -2.099 0.719 1.00 0.00 C ATOM 121 O LEU A 8 -2.592 -2.274 0.213 1.00 0.00 O ATOM 122 CB LEU A 8 -5.193 -4.107 1.267 1.00 0.00 C ATOM 123 CG LEU A 8 -4.648 -5.534 1.173 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.480 -6.150 2.563 1.00 0.00 C ATOM 125 CD2 LEU A 8 -5.526 -6.398 0.265 1.00 0.00 C ATOM 0 H LEU A 8 -5.851 -2.374 2.923 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.361 -3.604 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.073 -4.117 1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.526 -3.800 0.275 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.658 -5.492 0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.091 -7.164 2.467 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.783 -5.548 3.146 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.446 -6.178 3.068 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.116 -7.407 0.216 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.538 -6.437 0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.550 -5.967 -0.736 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 0.421 -0.335 1.00 0.00 C ATOM 140 O GLU A 9 -2.007 0.707 -1.265 1.00 0.00 O ATOM 141 CB GLU A 9 -5.192 0.995 -0.678 1.00 0.00 C ATOM 142 CG GLU A 9 -6.056 0.876 -1.935 1.00 0.00 C ATOM 143 CD GLU A 9 -5.883 2.098 -2.837 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.925 2.677 -3.216 1.00 0.00 O ATOM 145 OE2 GLU A 9 -4.713 2.427 -3.130 1.00 0.00 O ATOM 0 H GLU A 9 -5.443 -0.971 0.817 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 -5.827 0.964 0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.683 1.959 -0.672 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.784 -0.026 -2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.104 0.774 -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 -1.159 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 0.816 0.698 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 0.367 1.446 3.404 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.781 2.579 3.078 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.974 0.620 4.120 1.00 0.00 O ATOM 0 H ASP A 10 -3.081 0.315 1.715 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 -1.761 1.686 3.320 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.224 0.020 3.227 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 0.552 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 2.088 -2.163 -1.503 1.00 0.00 O ATOM 170 CB LYS A 11 0.450 -3.468 0.909 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 2.724 -4.250 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 4.479 -5.787 -0.677 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 1.819 -1.873 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.649 -3.653 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.622 -3.596 0.760 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 0.893 -4.402 -0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.927 -3.183 0.235 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.114 -4.724 1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.720 -5.293 -1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.898 -3.999 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.956 -6.159 -1.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.176 -5.317 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.035 -6.571 -0.157 1.00 0.00 H new ATOM 188 N ILE A 12 0.035 -1.217 -1.563 1.00 0.00 N ATOM 189 CA ILE A 12 0.083 -0.938 -2.988 1.00 0.00 C ATOM 190 C ILE A 12 0.563 0.498 -3.206 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 -1.241 -3.639 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.122 -2.134 -2.739 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.082 -1.842 -5.034 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.364 -2.633 -3.481 1.00 0.00 C ATOM 0 H ILE A 12 -0.825 -0.924 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 12 0.802 -1.593 -3.481 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.804 -0.301 -3.763 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.532 -2.985 -2.398 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.423 -1.579 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.058 -2.048 -5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.541 -1.137 -5.665 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.515 -2.770 -4.958 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.954 -3.266 -2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.965 -1.781 -3.799 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 0.161 1.369 -2.292 1.00 0.00 N ATOM 208 CA LEU A 13 0.541 2.768 -2.371 1.00 0.00 C ATOM 209 C LEU A 13 2.006 2.919 -1.959 1.00 0.00 C ATOM 210 O LEU A 13 2.719 3.771 -2.487 1.00 0.00 O ATOM 211 CB LEU A 13 -0.420 3.633 -1.552 1.00 0.00 C ATOM 212 CG LEU A 13 0.189 4.361 -0.353 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.733 5.732 -0.762 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.817 4.463 0.795 1.00 0.00 C ATOM 0 H LEU A 13 -0.425 1.132 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 13 0.459 3.126 -3.397 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.864 4.375 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.232 3.000 -1.193 1.00 0.00 H new ATOM 0 HG LEU A 13 1.033 3.775 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.160 6.229 0.109 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.504 5.606 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.077 6.340 -1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.359 4.985 1.635 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.696 5.015 0.461 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.114 3.462 1.108 1.00 0.00 H new ATOM 226 N VAL A 14 2.413 2.078 -1.020 1.00 0.00 N ATOM 227 CA VAL A 14 3.781 2.106 -0.530 1.00 0.00 C ATOM 228 C VAL A 14 4.734 1.744 -1.670 1.00 0.00 C ATOM 229 O VAL A 14 5.629 2.518 -2.006 1.00 0.00 O ATOM 230 CB VAL A 14 3.922 1.185 0.683 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.367 1.156 1.185 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.961 1.597 1.800 1.00 0.00 C ATOM 0 H VAL A 14 1.819 1.372 -0.585 1.00 0.00 H new ATOM 0 HA VAL A 14 4.045 3.108 -0.192 1.00 0.00 H new ATOM 0 HB VAL A 14 3.657 0.176 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.439 0.494 2.048 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.020 0.792 0.392 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.672 2.162 1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.082 0.926 2.650 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.180 2.619 2.110 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.935 1.541 1.436 1.00 0.00 H new ATOM 242 N GLN A 15 4.509 0.567 -2.235 1.00 0.00 N ATOM 243 CA GLN A 15 5.336 0.093 -3.331 1.00 0.00 C ATOM 244 C GLN A 15 5.363 1.124 -4.460 1.00 0.00 C ATOM 245 O GLN A 15 6.384 1.294 -5.127 1.00 0.00 O ATOM 246 CB GLN A 15 4.846 -1.264 -3.840 1.00 0.00 C ATOM 247 CG GLN A 15 6.016 -2.231 -4.038 1.00 0.00 C ATOM 248 CD GLN A 15 6.408 -2.895 -2.716 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.896 -2.576 -1.656 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.341 -3.835 -2.839 1.00 0.00 N ATOM 0 H GLN A 15 3.766 -0.072 -1.954 1.00 0.00 H new ATOM 0 HA GLN A 15 6.353 -0.039 -2.962 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.136 -1.688 -3.130 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.315 -1.133 -4.783 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.742 -2.995 -4.766 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.872 -1.694 -4.447 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.728 -4.053 -3.757 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.670 -4.338 -2.015 1.00 0.00 H new ATOM 259 N ALA A 16 4.230 1.786 -4.643 1.00 0.00 N ATOM 260 CA ALA A 16 4.112 2.796 -5.680 1.00 0.00 C ATOM 261 C ALA A 16 5.173 3.876 -5.458 1.00 0.00 C ATOM 262 O ALA A 16 5.826 4.314 -6.405 1.00 0.00 O ATOM 263 CB ALA A 16 2.692 3.366 -5.678 1.00 0.00 C ATOM 0 H ALA A 16 3.385 1.642 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 16 4.287 2.359 -6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.603 4.124 -6.456 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.565 -5.869 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.482 3.816 -4.708 1.00 0.00 H new ATOM 269 N ASN A 17 5.313 4.274 -4.202 1.00 0.00 N ATOM 270 CA ASN A 17 6.284 5.294 -3.843 1.00 0.00 C ATOM 271 C ASN A 17 7.643 4.635 -3.600 1.00 0.00 C ATOM 272 O ASN A 17 8.644 5.029 -4.198 1.00 0.00 O ATOM 273 CB ASN A 17 5.873 6.019 -2.561 1.00 0.00 C ATOM 274 CG ASN A 17 6.227 7.505 -2.633 1.00 0.00 C ATOM 275 OD1 ASN A 17 6.205 8.125 -3.684 1.00 0.00 O ATOM 276 ND2 ASN A 17 6.555 8.042 -1.460 1.00 0.00 N ATOM 0 H ASN A 17 4.770 3.908 -3.420 1.00 0.00 H new ATOM 0 HA ASN A 17 6.337 6.012 -4.661 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.801 5.904 -2.402 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.372 5.564 -1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.808 9.029 -1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.553 7.467 -0.618 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 8.855 2.927 -2.391 1.00 0.00 C ATOM 285 C GLU A 18 9.524 2.404 -3.664 1.00 0.00 C ATOM 286 O GLU A 18 10.699 2.040 -3.647 1.00 0.00 O ATOM 287 CB GLU A 18 8.572 1.786 -1.412 1.00 0.00 C ATOM 288 CG GLU A 18 8.979 2.172 0.012 1.00 0.00 C ATOM 289 CD GLU A 18 10.085 1.253 0.534 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.794 0.501 1.490 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.197 1.323 -0.033 1.00 0.00 O ATOM 0 H GLU A 18 6.803 3.321 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 18 9.540 3.620 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.511 1.536 -1.436 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.117 0.894 -1.721 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.323 3.206 0.028 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.112 2.114 0.670 1.00 0.00 H new ATOM 299 N ALA A 19 8.747 2.382 -4.737 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.910 -6.015 1.00 0.00 C ATOM 301 C ALA A 19 10.334 2.866 -6.517 1.00 0.00 C ATOM 302 O ALA A 19 11.375 2.429 -7.005 1.00 0.00 O ATOM 303 CB ALA A 19 8.088 1.776 -7.002 1.00 0.00 C ATOM 0 H ALA A 19 7.773 2.684 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 19 9.704 0.925 -5.909 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.465 1.422 -7.962 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.360 1.064 -6.613 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.610 2.747 -7.136 1.00 0.00 H new ATOM 309 N GLU A 20 10.052 4.153 -6.379 1.00 0.00 N ATOM 310 CA GLU A 20 10.990 5.175 -6.813 1.00 0.00 C ATOM 311 C GLU A 20 12.119 5.327 -5.790 1.00 0.00 C ATOM 312 O GLU A 20 13.256 4.939 -6.054 1.00 0.00 O ATOM 313 CB GLU A 20 10.279 6.509 -7.046 1.00 0.00 C ATOM 314 CG GLU A 20 11.201 7.506 -7.751 1.00 0.00 C ATOM 315 CD GLU A 20 10.577 8.904 -7.780 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.096 9.333 -6.710 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.597 9.511 -8.872 1.00 0.00 O ATOM 0 H GLU A 20 9.188 4.512 -5.973 1.00 0.00 H new ATOM 0 HA GLU A 20 11.425 4.862 -7.762 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.384 6.348 -7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.952 6.922 -6.092 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.162 7.543 -7.238 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.396 7.170 -8.769 1.00 0.00 H new ATOM 325 N THR A 21 11.764 5.894 -4.646 1.00 0.00 N ATOM 326 CA THR A 21 12.733 6.102 -3.583 1.00 0.00 C ATOM 327 C THR A 21 13.725 4.937 -3.530 1.00 0.00 C ATOM 328 O THR A 21 13.398 3.820 -3.926 1.00 0.00 O ATOM 329 CB THR A 21 11.965 6.305 -2.276 1.00 0.00 C ATOM 330 OG1 THR A 21 12.250 7.653 -1.912 1.00 0.00 O ATOM 331 CG2 THR A 21 12.539 5.479 -1.123 1.00 0.00 C ATOM 0 H THR A 21 10.820 6.215 -4.432 1.00 0.00 H new ATOM 0 HA THR A 21 13.335 6.993 -3.765 1.00 0.00 H new ATOM 0 HB THR A 21 10.919 6.039 -2.426 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.789 7.870 -1.075 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.956 5.661 -0.220 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.494 4.420 -1.377 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.576 5.767 -0.950 1.00 0.00 H new ATOM 339 N THR A 22 14.918 5.240 -3.037 1.00 0.00 N ATOM 340 CA THR A 22 15.958 4.233 -2.926 1.00 0.00 C ATOM 341 C THR A 22 15.386 2.933 -2.358 1.00 0.00 C ATOM 342 O THR A 22 14.886 2.910 -1.235 1.00 0.00 O ATOM 343 CB THR A 22 17.093 4.817 -2.083 1.00 0.00 C ATOM 344 OG1 THR A 22 18.110 3.819 -2.129 1.00 0.00 O ATOM 345 CG2 THR A 22 16.731 4.912 -0.599 1.00 0.00 C ATOM 0 H THR A 22 15.186 6.168 -2.710 1.00 0.00 H new ATOM 0 HA THR A 22 16.361 3.972 -3.905 1.00 0.00 H new ATOM 0 HB THR A 22 17.351 5.807 -2.458 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.885 4.117 -1.608 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.571 5.333 -0.046 1.00 0.00 H new ATOM 0 HG22 THR A 22 15.858 5.554 -0.478 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.506 3.917 -0.215 1.00 0.00 H new ATOM 353 N THR A 23 15.479 1.882 -3.160 1.00 0.00 N ATOM 354 CA THR A 23 14.976 0.582 -2.751 1.00 0.00 C ATOM 355 C THR A 23 15.810 0.028 -1.594 1.00 0.00 C ATOM 356 O THR A 23 16.511 -0.970 -1.752 1.00 0.00 O ATOM 357 CB THR A 23 14.963 -0.327 -3.981 1.00 0.00 C ATOM 358 OG1 THR A 23 16.310 -0.302 -4.447 1.00 0.00 O ATOM 359 CG2 THR A 23 14.156 0.264 -5.139 1.00 0.00 C ATOM 0 H THR A 23 15.895 1.905 -4.091 1.00 0.00 H new ATOM 0 HA THR A 23 13.957 0.653 -2.371 1.00 0.00 H new ATOM 0 HB THR A 23 14.549 -1.298 -3.709 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.901 -0.672 -3.758 1.00 0.00 H new ATOM 0 HG21 THR A 23 14.180 -0.421 -5.986 1.00 0.00 H new ATOM 0 HG22 THR A 23 13.124 0.415 -4.823 1.00 0.00 H new ATOM 0 HG23 THR A 23 14.589 1.220 -5.434 1.00 0.00 H new ATOM 367 N ALA A 24 15.706 0.700 -0.457 1.00 0.00 N ATOM 368 CA ALA A 24 16.441 0.287 0.726 1.00 0.00 C ATOM 369 C ALA A 24 15.453 -0.150 1.809 1.00 0.00 C ATOM 370 O ALA A 24 15.348 -1.336 2.118 1.00 0.00 O ATOM 371 CB ALA A 24 17.346 1.431 1.189 1.00 0.00 C ATOM 0 H ALA A 24 15.124 1.528 -0.330 1.00 0.00 H new ATOM 0 HA ALA A 24 17.082 -0.566 0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 24 17.898 1.122 2.077 1.00 0.00 H new ATOM 0 HB2 ALA A 24 18.048 1.684 0.395 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.737 2.304 1.426 1.00 0.00 H new ATOM 377 N SER A 25 14.751 0.832 2.356 1.00 0.00 N ATOM 378 CA SER A 25 13.775 0.563 3.398 1.00 0.00 C ATOM 379 C SER A 25 12.957 -0.680 3.042 1.00 0.00 C ATOM 380 O SER A 25 12.521 -0.834 1.902 1.00 0.00 O ATOM 381 CB SER A 25 12.851 1.764 3.609 1.00 0.00 C ATOM 382 OG SER A 25 12.865 2.218 4.961 1.00 0.00 O ATOM 0 H SER A 25 14.839 1.815 2.097 1.00 0.00 H new ATOM 0 HA SER A 25 14.311 0.382 4.330 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.157 2.577 2.950 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.833 1.492 3.328 1.00 0.00 H new ATOM 0 HG SER A 25 12.264 2.987 5.054 1.00 0.00 H new TER 388 SER A 25