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= -0.0169 X(o=-0.017,f=-0.066) 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= -0.0191 X(o=-0.019,f=-0.028) USER MOD Single : A 17 ASN : amide:sc=-0.00204 X(o=-0.002,f=-0.059) 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 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.577 -7.545 6.790 1.00 0.00 N ATOM 2 CA ALA A 1 -17.210 -7.307 7.223 1.00 0.00 C ATOM 3 C ALA A 1 -16.303 -7.201 5.995 1.00 0.00 C ATOM 4 O ALA A 1 -15.545 -8.124 5.697 1.00 0.00 O ATOM 5 CB ALA A 1 -16.775 -8.422 8.176 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.197 -7.618 7.622 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.893 -6.757 6.190 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.620 -8.431 6.248 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.138 -6.366 7.769 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.750 -8.244 8.501 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.434 -8.436 9.044 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.831 -9.382 7.663 1.00 0.00 H new ATOM 11 N LYS A 2 -16.410 -6.070 5.316 1.00 0.00 N ATOM 12 CA LYS A 2 -15.608 -5.831 4.127 1.00 0.00 C ATOM 13 C LYS A 2 -15.305 -4.336 4.012 1.00 0.00 C ATOM 14 O LYS A 2 -15.512 -3.583 4.963 1.00 0.00 O ATOM 15 CB LYS A 2 -16.295 -6.415 2.891 1.00 0.00 C ATOM 16 CG LYS A 2 -16.984 -7.741 3.222 1.00 0.00 C ATOM 17 CD LYS A 2 -17.626 -8.352 1.975 1.00 0.00 C ATOM 18 CE LYS A 2 -16.560 -8.883 1.015 1.00 0.00 C ATOM 19 NZ LYS A 2 -16.922 -8.570 -0.385 1.00 0.00 N ATOM 0 H LYS A 2 -17.040 -5.308 5.566 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.650 -6.346 4.205 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.029 -5.705 2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.560 -6.570 2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.258 -8.438 3.640 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.745 -7.579 3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.295 -9.162 2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.234 -7.602 1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.593 -8.440 1.255 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.456 -9.961 1.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.188 -8.937 -1.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.834 -9.013 -0.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.998 -7.539 -0.502 1.00 0.00 H new ATOM 33 N VAL A 3 -14.819 -3.951 2.842 1.00 0.00 N ATOM 34 CA VAL A 3 -14.485 -2.560 2.591 1.00 0.00 C ATOM 35 C VAL A 3 -13.185 -2.213 3.318 1.00 0.00 C ATOM 36 O VAL A 3 -12.924 -1.046 3.609 1.00 0.00 O ATOM 37 CB VAL A 3 -15.655 -1.659 2.995 1.00 0.00 C ATOM 38 CG1 VAL A 3 -16.982 -2.417 2.918 1.00 0.00 C ATOM 39 CG2 VAL A 3 -15.438 -1.075 4.393 1.00 0.00 C ATOM 0 H VAL A 3 -14.648 -4.579 2.056 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.317 -2.394 1.527 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.701 -0.831 2.288 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -17.797 -1.755 3.210 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -17.144 -2.764 1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -16.952 -3.273 3.592 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.283 -0.439 4.657 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.354 -1.886 5.117 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.522 -0.484 4.402 1.00 0.00 H new ATOM 49 N ASN A 4 -12.402 -3.246 3.591 1.00 0.00 N ATOM 50 CA ASN A 4 -11.135 -3.065 4.278 1.00 0.00 C ATOM 51 C ASN A 4 -9.991 -3.175 3.267 1.00 0.00 C ATOM 52 O ASN A 4 -9.256 -4.161 3.261 1.00 0.00 O ATOM 53 CB ASN A 4 -10.928 -4.143 5.345 1.00 0.00 C ATOM 54 CG ASN A 4 -10.053 -3.622 6.487 1.00 0.00 C ATOM 55 OD1 ASN A 4 -10.363 -2.642 7.144 1.00 0.00 O ATOM 56 ND2 ASN A 4 -8.945 -4.331 6.685 1.00 0.00 N ATOM 0 H ASN A 4 -12.621 -4.212 3.348 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.146 -2.084 4.753 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.894 -4.461 5.738 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.462 -5.020 4.896 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.294 -4.064 7.424 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -8.746 -5.141 6.098 1.00 0.00 H new ATOM 63 N ILE A 5 -9.877 -2.148 2.438 1.00 0.00 N ATOM 64 CA ILE A 5 -8.835 -2.116 1.426 1.00 0.00 C ATOM 65 C ILE A 5 -7.950 -0.888 1.648 1.00 0.00 C ATOM 66 O ILE A 5 -6.937 -0.717 0.971 1.00 0.00 O ATOM 67 CB ILE A 5 -9.446 -2.189 0.025 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.906 -3.393 -0.749 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.235 -0.877 -0.734 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.656 -4.671 -0.370 1.00 0.00 C ATOM 0 H ILE A 5 -10.489 -1.332 2.446 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.192 -2.992 1.514 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.522 -2.332 0.129 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.003 -3.214 -1.820 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.843 -3.516 -0.541 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.679 -0.955 -1.727 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.709 -0.061 -0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.167 -0.679 -0.828 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.252 -5.511 -0.935 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.537 -4.860 0.697 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.715 -4.554 -0.602 1.00 0.00 H new ATOM 82 N LYS A 6 -8.365 -0.064 2.599 1.00 0.00 N ATOM 83 CA LYS A 6 -7.623 1.144 2.919 1.00 0.00 C ATOM 84 C LYS A 6 -6.215 0.765 3.381 1.00 0.00 C ATOM 85 O LYS A 6 -5.239 1.408 3.000 1.00 0.00 O ATOM 86 CB LYS A 6 -8.395 1.994 3.930 1.00 0.00 C ATOM 87 CG LYS A 6 -7.672 3.316 4.199 1.00 0.00 C ATOM 88 CD LYS A 6 -8.372 4.108 5.305 1.00 0.00 C ATOM 89 CE LYS A 6 -8.178 3.440 6.667 1.00 0.00 C ATOM 90 NZ LYS A 6 -7.882 4.453 7.704 1.00 0.00 N ATOM 0 H LYS A 6 -9.206 -0.209 3.158 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.510 1.769 2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.398 2.194 3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.510 1.442 4.863 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.639 3.118 4.486 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.640 3.910 3.286 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.977 5.124 5.335 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.436 4.186 5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.077 2.886 6.938 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.363 2.719 6.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.753 3.982 8.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.012 4.964 7.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.673 5.126 7.768 1.00 0.00 H new ATOM 104 N PRO A 7 -6.154 -0.307 4.217 1.00 0.00 N ATOM 105 CA PRO A 7 -4.882 -0.779 4.735 1.00 0.00 C ATOM 106 C PRO A 7 -4.095 -1.531 3.658 1.00 0.00 C ATOM 107 O PRO A 7 -2.873 -1.416 3.584 1.00 0.00 O ATOM 108 CB PRO A 7 -5.242 -1.652 5.926 1.00 0.00 C ATOM 109 CG PRO A 7 -6.708 -2.013 5.750 1.00 0.00 C ATOM 110 CD PRO A 7 -7.290 -1.093 4.689 1.00 0.00 C ATOM 0 HA PRO A 7 -4.224 0.035 5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.620 -2.547 5.956 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.081 -1.120 6.863 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.811 -3.056 5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.245 -1.898 6.691 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.743 -1.662 3.877 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.069 -0.453 5.104 1.00 0.00 H new ATOM 118 N LEU A 8 -4.830 -2.283 2.852 1.00 0.00 N ATOM 119 CA LEU A 8 -4.218 -3.052 1.783 1.00 0.00 C ATOM 120 C LEU A 8 -3.699 -2.099 0.705 1.00 0.00 C ATOM 121 O LEU A 8 -2.593 -2.273 0.196 1.00 0.00 O ATOM 122 CB LEU A 8 -5.194 -4.106 1.253 1.00 0.00 C ATOM 123 CG LEU A 8 -4.651 -5.532 1.153 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.340 -6.100 2.539 1.00 0.00 C ATOM 125 CD2 LEU A 8 -5.611 -6.430 0.369 1.00 0.00 C ATOM 0 H LEU A 8 -5.844 -2.376 2.918 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.358 -3.607 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.072 -4.117 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.530 -3.796 0.264 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.712 -5.501 0.600 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.956 -7.115 2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.593 -5.476 3.029 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.250 -6.115 3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.201 -7.439 0.312 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.577 -6.458 0.874 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.739 -6.034 -0.638 1.00 0.00 H new ATOM 137 N GLU A 9 -4.522 -1.110 0.389 1.00 0.00 N ATOM 138 CA GLU A 9 -4.160 -0.127 -0.617 1.00 0.00 C ATOM 139 C GLU A 9 -2.762 0.429 -0.340 1.00 0.00 C ATOM 140 O GLU A 9 -2.008 0.717 -1.267 1.00 0.00 O ATOM 141 CB GLU A 9 -5.195 0.998 -0.684 1.00 0.00 C ATOM 142 CG GLU A 9 -6.060 0.875 -1.940 1.00 0.00 C ATOM 143 CD GLU A 9 -5.891 2.097 -2.844 1.00 0.00 C ATOM 144 OE1 GLU A 9 -4.737 2.568 -2.952 1.00 0.00 O ATOM 145 OE2 GLU A 9 -6.917 2.534 -3.406 1.00 0.00 O ATOM 0 H GLU A 9 -5.439 -0.969 0.813 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.146 -0.621 -1.589 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.829 0.967 0.202 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.689 1.963 -0.680 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.787 -0.027 -2.487 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.107 0.770 -1.656 1.00 0.00 H new ATOM 153 N ASP A 10 -2.459 0.564 0.943 1.00 0.00 N ATOM 154 CA ASP A 10 -1.165 1.081 1.356 1.00 0.00 C ATOM 155 C ASP A 10 -0.058 0.210 0.758 1.00 0.00 C ATOM 156 O ASP A 10 0.821 0.711 0.060 1.00 0.00 O ATOM 157 CB ASP A 10 -1.020 1.051 2.880 1.00 0.00 C ATOM 158 CG ASP A 10 0.346 1.492 3.407 1.00 0.00 C ATOM 159 OD1 ASP A 10 1.023 0.635 4.016 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.683 2.676 3.191 1.00 0.00 O ATOM 0 H ASP A 10 -3.087 0.324 1.710 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.086 2.111 1.007 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.786 1.693 3.316 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.218 0.037 3.229 1.00 0.00 H new ATOM 166 N LYS A 11 -0.139 -1.079 1.053 1.00 0.00 N ATOM 167 CA LYS A 11 0.844 -2.024 0.554 1.00 0.00 C ATOM 168 C LYS A 11 1.049 -1.796 -0.945 1.00 0.00 C ATOM 169 O LYS A 11 2.097 -2.137 -1.492 1.00 0.00 O ATOM 170 CB LYS A 11 0.439 -3.457 0.908 1.00 0.00 C ATOM 171 CG LYS A 11 1.446 -4.464 0.350 1.00 0.00 C ATOM 172 CD LYS A 11 1.312 -4.589 -1.169 1.00 0.00 C ATOM 173 CE LYS A 11 1.083 -6.044 -1.582 1.00 0.00 C ATOM 174 NZ LYS A 11 2.314 -6.841 -1.377 1.00 0.00 N ATOM 0 H LYS A 11 -0.871 -1.491 1.632 1.00 0.00 H new ATOM 0 HA LYS A 11 1.808 -1.861 1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.374 -3.564 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.552 -3.668 0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.458 -4.151 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.287 -5.437 0.814 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.482 -3.974 -1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.213 -4.209 -1.650 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.266 -6.469 -0.999 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.784 -6.088 -2.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.141 -7.826 -1.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.084 -6.444 -1.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.582 -6.813 -0.373 1.00 0.00 H new ATOM 188 N ILE A 12 0.031 -1.221 -1.568 1.00 0.00 N ATOM 189 CA ILE A 12 0.086 -0.942 -2.993 1.00 0.00 C ATOM 190 C ILE A 12 0.565 0.493 -3.211 1.00 0.00 C ATOM 191 O ILE A 12 1.276 0.776 -4.174 1.00 0.00 O ATOM 192 CB ILE A 12 -1.263 -1.247 -3.651 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.120 -2.142 -2.754 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.069 -1.848 -5.045 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.352 -2.651 -3.505 1.00 0.00 C ATOM 0 H ILE A 12 -0.837 -0.941 -1.112 1.00 0.00 H new ATOM 0 HA ILE A 12 0.809 -1.596 -3.481 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.802 -0.308 -3.778 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.527 -2.988 -2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.432 -1.585 -1.870 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.042 -2.055 -5.490 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.525 -1.142 -5.673 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.501 -2.775 -4.966 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.944 -3.285 -2.845 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.955 -1.804 -3.832 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.036 -3.228 -4.374 1.00 0.00 H new ATOM 207 N LEU A 13 0.157 1.364 -2.299 1.00 0.00 N ATOM 208 CA LEU A 13 0.537 2.764 -2.378 1.00 0.00 C ATOM 209 C LEU A 13 2.001 2.916 -1.963 1.00 0.00 C ATOM 210 O LEU A 13 2.714 3.768 -2.491 1.00 0.00 O ATOM 211 CB LEU A 13 -0.427 3.628 -1.561 1.00 0.00 C ATOM 212 CG LEU A 13 0.182 4.362 -0.364 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.730 5.729 -0.779 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.826 4.473 0.781 1.00 0.00 C ATOM 0 H LEU A 13 -0.433 1.127 -1.502 1.00 0.00 H new ATOM 0 HA LEU A 13 0.458 3.122 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.874 4.367 -2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.236 2.993 -1.200 1.00 0.00 H new ATOM 0 HG LEU A 13 1.024 3.776 0.003 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.157 6.229 0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.502 5.597 -1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.078 6.336 -1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.368 4.999 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.703 5.025 0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.126 3.475 1.099 1.00 0.00 H new ATOM 226 N VAL A 14 2.407 2.076 -1.023 1.00 0.00 N ATOM 227 CA VAL A 14 3.774 2.106 -0.531 1.00 0.00 C ATOM 228 C VAL A 14 4.729 1.743 -1.671 1.00 0.00 C ATOM 229 O VAL A 14 5.624 2.517 -2.006 1.00 0.00 O ATOM 230 CB VAL A 14 3.914 1.185 0.682 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.358 1.160 1.188 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.951 1.597 1.797 1.00 0.00 C ATOM 0 H VAL A 14 1.813 1.370 -0.588 1.00 0.00 H new ATOM 0 HA VAL A 14 4.037 3.108 -0.193 1.00 0.00 H new ATOM 0 HB VAL A 14 3.651 0.175 0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.430 0.498 2.051 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.015 0.798 0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.660 2.167 1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.071 0.926 2.648 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.169 2.619 2.107 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.926 1.540 1.432 1.00 0.00 H new ATOM 242 N GLN A 15 4.506 0.565 -2.233 1.00 0.00 N ATOM 243 CA GLN A 15 5.335 0.089 -3.328 1.00 0.00 C ATOM 244 C GLN A 15 5.364 1.119 -4.459 1.00 0.00 C ATOM 245 O GLN A 15 6.386 1.290 -5.122 1.00 0.00 O ATOM 246 CB GLN A 15 4.847 -1.269 -3.836 1.00 0.00 C ATOM 247 CG GLN A 15 6.019 -2.235 -4.032 1.00 0.00 C ATOM 248 CD GLN A 15 6.094 -2.718 -5.482 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.155 -3.275 -6.026 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.260 -2.476 -6.072 1.00 0.00 N ATOM 0 H GLN A 15 3.763 -0.075 -1.951 1.00 0.00 H new ATOM 0 HA GLN A 15 6.351 -0.043 -2.957 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.137 -1.693 -3.126 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.316 -1.139 -4.779 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.952 -1.741 -3.761 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.906 -3.090 -3.365 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.004 -2.005 -5.557 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.411 -2.761 -7.040 1.00 0.00 H new ATOM 259 N ALA A 16 4.230 1.780 -4.643 1.00 0.00 N ATOM 260 CA ALA A 16 4.112 2.789 -5.682 1.00 0.00 C ATOM 261 C ALA A 16 5.173 3.870 -5.459 1.00 0.00 C ATOM 262 O ALA A 16 5.826 4.307 -6.405 1.00 0.00 O ATOM 263 CB ALA A 16 2.691 3.357 -5.684 1.00 0.00 C ATOM 0 H ALA A 16 3.385 1.636 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 16 4.288 2.351 -6.665 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.603 4.114 -6.463 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.979 2.554 -5.875 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.478 3.808 -4.715 1.00 0.00 H new ATOM 269 N ASN A 17 5.309 4.270 -4.203 1.00 0.00 N ATOM 270 CA ASN A 17 6.278 5.292 -3.845 1.00 0.00 C ATOM 271 C ASN A 17 7.638 4.634 -3.598 1.00 0.00 C ATOM 272 O ASN A 17 8.639 5.028 -4.195 1.00 0.00 O ATOM 273 CB ASN A 17 5.865 6.017 -2.564 1.00 0.00 C ATOM 274 CG ASN A 17 6.218 7.504 -2.638 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.773 8.232 -3.511 1.00 0.00 O ATOM 276 ND2 ASN A 17 7.039 7.913 -1.675 1.00 0.00 N ATOM 0 H ASN A 17 4.765 3.905 -3.421 1.00 0.00 H new ATOM 0 HA ASN A 17 6.331 6.009 -4.664 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.793 5.901 -2.406 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.364 5.563 -1.708 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.333 8.889 -1.636 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.374 7.251 -0.975 1.00 0.00 H new ATOM 283 N GLU A 18 7.629 3.644 -2.718 1.00 0.00 N ATOM 284 CA GLU A 18 8.850 2.928 -2.385 1.00 0.00 C ATOM 285 C GLU A 18 9.521 2.405 -3.656 1.00 0.00 C ATOM 286 O GLU A 18 10.697 2.042 -3.636 1.00 0.00 O ATOM 287 CB GLU A 18 8.566 1.789 -1.405 1.00 0.00 C ATOM 288 CG GLU A 18 8.970 2.178 0.020 1.00 0.00 C ATOM 289 CD GLU A 18 10.076 1.261 0.545 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.743 0.386 1.373 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.231 1.456 0.106 1.00 0.00 O ATOM 0 H GLU A 18 6.797 3.320 -2.225 1.00 0.00 H new ATOM 0 HA GLU A 18 9.534 3.621 -1.896 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.506 1.538 -1.431 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.112 0.897 -1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.313 3.213 0.035 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.102 2.120 0.677 1.00 0.00 H new ATOM 299 N ALA A 19 8.746 2.381 -4.730 1.00 0.00 N ATOM 300 CA ALA A 19 9.251 1.908 -6.007 1.00 0.00 C ATOM 301 C ALA A 19 10.335 2.864 -6.509 1.00 0.00 C ATOM 302 O ALA A 19 11.377 2.428 -6.995 1.00 0.00 O ATOM 303 CB ALA A 19 8.092 1.770 -6.996 1.00 0.00 C ATOM 0 H ALA A 19 7.771 2.682 -4.742 1.00 0.00 H new ATOM 0 HA ALA A 19 9.705 0.923 -5.898 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.472 1.415 -7.954 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.365 1.057 -6.607 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.613 2.739 -7.132 1.00 0.00 H new ATOM 309 N GLU A 20 10.052 4.151 -6.374 1.00 0.00 N ATOM 310 CA GLU A 20 10.989 5.173 -6.807 1.00 0.00 C ATOM 311 C GLU A 20 12.115 5.329 -5.783 1.00 0.00 C ATOM 312 O GLU A 20 13.253 4.943 -6.043 1.00 0.00 O ATOM 313 CB GLU A 20 10.275 6.506 -7.045 1.00 0.00 C ATOM 314 CG GLU A 20 11.197 7.503 -7.750 1.00 0.00 C ATOM 315 CD GLU A 20 10.564 8.896 -7.798 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.908 9.706 -6.911 1.00 0.00 O ATOM 317 OE2 GLU A 20 9.751 9.118 -8.721 1.00 0.00 O ATOM 0 H GLU A 20 9.186 4.510 -5.971 1.00 0.00 H new ATOM 0 HA GLU A 20 11.427 4.859 -7.754 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.382 6.342 -7.648 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.945 6.921 -6.093 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.153 7.552 -7.228 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.404 7.159 -8.763 1.00 0.00 H new ATOM 325 N THR A 21 11.758 5.897 -4.640 1.00 0.00 N ATOM 326 CA THR A 21 12.725 6.108 -3.575 1.00 0.00 C ATOM 327 C THR A 21 13.719 4.946 -3.519 1.00 0.00 C ATOM 328 O THR A 21 13.392 3.826 -3.911 1.00 0.00 O ATOM 329 CB THR A 21 11.954 6.312 -2.271 1.00 0.00 C ATOM 330 OG1 THR A 21 12.236 7.661 -1.908 1.00 0.00 O ATOM 331 CG2 THR A 21 12.527 5.488 -1.115 1.00 0.00 C ATOM 0 H THR A 21 10.813 6.217 -4.428 1.00 0.00 H new ATOM 0 HA THR A 21 13.326 6.999 -3.757 1.00 0.00 H new ATOM 0 HB THR A 21 10.908 6.045 -2.423 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.773 7.878 -1.072 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.942 5.670 -0.213 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.484 4.428 -1.367 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.563 5.778 -0.940 1.00 0.00 H new ATOM 339 N THR A 22 14.910 5.252 -3.027 1.00 0.00 N ATOM 340 CA THR A 22 15.954 4.246 -2.914 1.00 0.00 C ATOM 341 C THR A 22 15.377 2.938 -2.370 1.00 0.00 C ATOM 342 O THR A 22 14.970 2.869 -1.211 1.00 0.00 O ATOM 343 CB THR A 22 17.074 4.824 -2.048 1.00 0.00 C ATOM 344 OG1 THR A 22 18.094 3.830 -2.091 1.00 0.00 O ATOM 345 CG2 THR A 22 16.691 4.899 -0.569 1.00 0.00 C ATOM 0 H THR A 22 15.176 6.182 -2.702 1.00 0.00 H new ATOM 0 HA THR A 22 16.373 3.998 -3.889 1.00 0.00 H new ATOM 0 HB THR A 22 17.333 5.820 -2.407 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.860 4.124 -1.556 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.521 5.316 0.001 1.00 0.00 H new ATOM 0 HG22 THR A 22 15.814 5.536 -0.452 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.465 3.898 -0.201 1.00 0.00 H new ATOM 353 N THR A 23 15.359 1.932 -3.231 1.00 0.00 N ATOM 354 CA THR A 23 14.839 0.630 -2.851 1.00 0.00 C ATOM 355 C THR A 23 15.740 -0.018 -1.798 1.00 0.00 C ATOM 356 O THR A 23 16.391 -1.026 -2.068 1.00 0.00 O ATOM 357 CB THR A 23 14.689 -0.209 -4.121 1.00 0.00 C ATOM 358 OG1 THR A 23 14.133 -1.439 -3.663 1.00 0.00 O ATOM 359 CG2 THR A 23 16.038 -0.610 -4.721 1.00 0.00 C ATOM 0 H THR A 23 15.697 1.992 -4.192 1.00 0.00 H new ATOM 0 HA THR A 23 13.858 0.718 -2.384 1.00 0.00 H new ATOM 0 HB THR A 23 14.116 0.351 -4.859 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.002 -2.042 -4.424 1.00 0.00 H new ATOM 0 HG21 THR A 23 15.874 -1.204 -5.620 1.00 0.00 H new ATOM 0 HG22 THR A 23 16.604 0.286 -4.976 1.00 0.00 H new ATOM 0 HG23 THR A 23 16.599 -1.198 -3.995 1.00 0.00 H new ATOM 367 N ALA A 24 15.750 0.588 -0.620 1.00 0.00 N ATOM 368 CA ALA A 24 16.562 0.083 0.474 1.00 0.00 C ATOM 369 C ALA A 24 15.647 -0.386 1.607 1.00 0.00 C ATOM 370 O ALA A 24 15.577 -1.579 1.900 1.00 0.00 O ATOM 371 CB ALA A 24 17.541 1.167 0.927 1.00 0.00 C ATOM 0 H ALA A 24 15.209 1.424 -0.399 1.00 0.00 H new ATOM 0 HA ALA A 24 17.152 -0.774 0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 24 18.150 0.788 1.748 1.00 0.00 H new ATOM 0 HB2 ALA A 24 18.187 1.445 0.094 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.985 2.042 1.262 1.00 0.00 H new ATOM 377 N SER A 25 14.969 0.577 2.214 1.00 0.00 N ATOM 378 CA SER A 25 14.061 0.277 3.308 1.00 0.00 C ATOM 379 C SER A 25 13.272 -0.997 3.000 1.00 0.00 C ATOM 380 O SER A 25 12.206 -0.939 2.388 1.00 0.00 O ATOM 381 CB SER A 25 13.105 1.444 3.566 1.00 0.00 C ATOM 382 OG SER A 25 12.486 1.354 4.846 1.00 0.00 O ATOM 0 H SER A 25 15.030 1.565 1.969 1.00 0.00 H new ATOM 0 HA SER A 25 14.653 0.121 4.210 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.652 2.384 3.493 1.00 0.00 H new ATOM 0 HB3 SER A 25 12.337 1.462 2.792 1.00 0.00 H new ATOM 0 HG SER A 25 11.885 2.117 4.973 1.00 0.00 H new TER 388 SER A 25