USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0264 X(o=-0.026,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.12 K(o=-1.1,f=-3.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0233) USER MOD Single : A 22 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 2 0.412 -5.977 -1.648 1.00 0.00 N ATOM 8 CA ALA A 2 0.749 -4.732 -0.980 1.00 0.00 C ATOM 9 C ALA A 2 -0.037 -3.586 -1.620 1.00 0.00 C ATOM 10 O ALA A 2 -0.664 -3.765 -2.662 1.00 0.00 O ATOM 11 CB ALA A 2 2.261 -4.510 -1.045 1.00 0.00 C ATOM 0 HA ALA A 2 0.471 -4.774 0.073 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.513 -3.576 -0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.772 -5.336 -0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.577 -4.459 -2.087 1.00 0.00 H new ATOM 17 N TYR A 3 0.023 -2.433 -0.969 1.00 0.00 N ATOM 18 CA TYR A 3 -0.675 -1.258 -1.462 1.00 0.00 C ATOM 19 C TYR A 3 -0.120 -0.820 -2.818 1.00 0.00 C ATOM 20 O TYR A 3 -0.840 -0.238 -3.629 1.00 0.00 O ATOM 21 CB TYR A 3 -0.415 -0.153 -0.436 1.00 0.00 C ATOM 22 CG TYR A 3 0.752 -0.443 0.510 1.00 0.00 C ATOM 23 CD1 TYR A 3 2.047 -0.195 0.104 1.00 0.00 C ATOM 24 CD2 TYR A 3 0.509 -0.953 1.769 1.00 0.00 C ATOM 25 CE1 TYR A 3 3.145 -0.468 0.995 1.00 0.00 C ATOM 26 CE2 TYR A 3 1.607 -1.227 2.660 1.00 0.00 C ATOM 27 CZ TYR A 3 2.871 -0.970 2.229 1.00 0.00 C ATOM 28 OH TYR A 3 3.908 -1.229 3.070 1.00 0.00 O ATOM 0 H TYR A 3 0.544 -2.288 -0.104 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.737 -1.467 -1.591 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.218 0.780 -0.964 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.318 0.000 0.154 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.237 0.204 -0.882 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.505 -1.147 2.086 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.164 -0.278 0.690 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.431 -1.627 3.647 1.00 0.00 H new ATOM 0 HH TYR A 3 3.562 -1.583 3.916 1.00 0.00 H new ATOM 38 N THR A 4 1.155 -1.115 -3.024 1.00 0.00 N ATOM 39 CA THR A 4 1.815 -0.759 -4.269 1.00 0.00 C ATOM 40 C THR A 4 2.143 -2.016 -5.077 1.00 0.00 C ATOM 41 O THR A 4 1.765 -2.125 -6.242 1.00 0.00 O ATOM 42 CB THR A 4 3.046 0.083 -3.927 1.00 0.00 C ATOM 43 OG1 THR A 4 2.507 1.256 -3.323 1.00 0.00 O ATOM 44 CG2 THR A 4 3.764 0.602 -5.174 1.00 0.00 C ATOM 0 H THR A 4 1.749 -1.597 -2.349 1.00 0.00 H new ATOM 0 HA THR A 4 1.163 -0.163 -4.907 1.00 0.00 H new ATOM 0 HB THR A 4 3.738 -0.511 -3.330 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.237 1.858 -3.068 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.630 1.193 -4.876 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.092 -0.241 -5.782 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.082 1.224 -5.754 1.00 0.00 H new ATOM 52 N GLY A 5 2.844 -2.933 -4.426 1.00 0.00 N ATOM 53 CA GLY A 5 3.228 -4.178 -5.070 1.00 0.00 C ATOM 54 C GLY A 5 4.748 -4.346 -5.076 1.00 0.00 C ATOM 55 O GLY A 5 5.255 -5.435 -5.339 1.00 0.00 O ATOM 0 H GLY A 5 3.156 -2.839 -3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.768 -5.018 -4.549 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.853 -4.193 -6.093 1.00 0.00 H new ATOM 59 N LEU A 6 5.434 -3.250 -4.783 1.00 0.00 N ATOM 60 CA LEU A 6 6.886 -3.263 -4.751 1.00 0.00 C ATOM 61 C LEU A 6 7.363 -4.380 -3.821 1.00 0.00 C ATOM 62 O LEU A 6 8.092 -5.275 -4.243 1.00 0.00 O ATOM 63 CB LEU A 6 7.426 -1.880 -4.379 1.00 0.00 C ATOM 64 CG LEU A 6 8.880 -1.833 -3.906 1.00 0.00 C ATOM 65 CD1 LEU A 6 9.836 -2.235 -5.031 1.00 0.00 C ATOM 66 CD2 LEU A 6 9.224 -0.459 -3.326 1.00 0.00 C ATOM 0 H LEU A 6 5.011 -2.348 -4.566 1.00 0.00 H new ATOM 0 HA LEU A 6 7.286 -3.481 -5.741 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.326 -1.227 -5.246 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.795 -1.465 -3.593 1.00 0.00 H new ATOM 0 HG LEU A 6 9.002 -2.561 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.863 -2.193 -4.668 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.608 -3.250 -5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.719 -1.549 -5.870 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.263 -0.453 -2.997 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.080 0.305 -4.090 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.574 -0.249 -2.477 1.00 0.00 H new ATOM 78 N PRO A 7 6.919 -4.288 -2.539 1.00 0.00 N ATOM 79 CA PRO A 7 7.292 -5.280 -1.545 1.00 0.00 C ATOM 80 C PRO A 7 6.520 -6.584 -1.755 1.00 0.00 C ATOM 81 O PRO A 7 7.088 -7.670 -1.651 1.00 0.00 O ATOM 82 CB PRO A 7 6.997 -4.625 -0.205 1.00 0.00 C ATOM 83 CG PRO A 7 6.042 -3.480 -0.502 1.00 0.00 C ATOM 84 CD PRO A 7 6.053 -3.241 -2.003 1.00 0.00 C ATOM 0 HA PRO A 7 8.341 -5.567 -1.611 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.549 -5.337 0.488 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.912 -4.259 0.261 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.036 -3.724 -0.162 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.349 -2.579 0.030 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.049 -3.305 -2.422 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.436 -2.249 -2.243 1.00 0.00 H new ATOM 92 N ASN A 8 5.236 -6.434 -2.047 1.00 0.00 N ATOM 93 CA ASN A 8 4.380 -7.586 -2.273 1.00 0.00 C ATOM 94 C ASN A 8 4.272 -8.397 -0.980 1.00 0.00 C ATOM 95 O ASN A 8 5.199 -9.119 -0.616 1.00 0.00 O ATOM 96 CB ASN A 8 4.960 -8.499 -3.356 1.00 0.00 C ATOM 97 CG ASN A 8 3.876 -9.400 -3.951 1.00 0.00 C ATOM 98 OD1 ASN A 8 3.244 -9.082 -4.945 1.00 0.00 O ATOM 99 ND2 ASN A 8 3.697 -10.540 -3.289 1.00 0.00 N ATOM 0 H ASN A 8 4.768 -5.532 -2.132 1.00 0.00 H new ATOM 0 HA ASN A 8 3.403 -7.223 -2.592 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.409 -7.895 -4.144 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.755 -9.112 -2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.996 -11.210 -3.607 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.260 -10.744 -2.464 1.00 0.00 H new ATOM 106 N LYS A 9 3.131 -8.251 -0.322 1.00 0.00 N ATOM 107 CA LYS A 9 2.889 -8.961 0.923 1.00 0.00 C ATOM 108 C LYS A 9 1.520 -9.639 0.861 1.00 0.00 C ATOM 109 O LYS A 9 1.415 -10.798 0.463 1.00 0.00 O ATOM 110 CB LYS A 9 3.056 -8.019 2.118 1.00 0.00 C ATOM 111 CG LYS A 9 4.535 -7.783 2.428 1.00 0.00 C ATOM 112 CD LYS A 9 4.706 -6.690 3.485 1.00 0.00 C ATOM 113 CE LYS A 9 6.174 -6.545 3.891 1.00 0.00 C ATOM 114 NZ LYS A 9 6.335 -5.442 4.865 1.00 0.00 N ATOM 0 H LYS A 9 2.364 -7.652 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 9 3.629 -9.749 1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.569 -7.067 1.906 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.561 -8.443 2.992 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.989 -8.709 2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.060 -7.498 1.517 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.337 -5.741 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.104 -6.930 4.362 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.531 -7.478 4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.784 -6.351 3.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.337 -5.357 5.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.013 -4.551 4.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.768 -5.643 5.713 1.00 0.00 H new ATOM 127 N LYS A 10 0.504 -8.887 1.259 1.00 0.00 N ATOM 128 CA LYS A 10 -0.855 -9.402 1.253 1.00 0.00 C ATOM 129 C LYS A 10 -1.812 -8.309 1.734 1.00 0.00 C ATOM 130 O LYS A 10 -2.652 -7.834 0.971 1.00 0.00 O ATOM 131 CB LYS A 10 -0.942 -10.695 2.065 1.00 0.00 C ATOM 132 CG LYS A 10 -1.362 -11.871 1.181 1.00 0.00 C ATOM 133 CD LYS A 10 -1.407 -13.173 1.983 1.00 0.00 C ATOM 134 CE LYS A 10 -1.850 -14.344 1.105 1.00 0.00 C ATOM 135 NZ LYS A 10 -1.877 -15.599 1.888 1.00 0.00 N ATOM 0 H LYS A 10 0.595 -7.926 1.588 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.157 -9.668 0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.024 -10.907 2.523 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.659 -10.571 2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.342 -11.673 0.748 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.662 -11.975 0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.422 -13.380 2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.094 -13.063 2.822 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.839 -14.144 0.694 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.169 -14.450 0.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.180 -16.383 1.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.926 -15.797 2.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.544 -15.500 2.680 1.00 0.00 H new ATOM 148 N PRO A 11 -1.648 -7.931 3.030 1.00 0.00 N ATOM 149 CA PRO A 11 -2.487 -6.903 3.622 1.00 0.00 C ATOM 150 C PRO A 11 -2.079 -5.513 3.130 1.00 0.00 C ATOM 151 O PRO A 11 -0.910 -5.272 2.835 1.00 0.00 O ATOM 152 CB PRO A 11 -2.319 -7.074 5.123 1.00 0.00 C ATOM 153 CG PRO A 11 -1.044 -7.879 5.311 1.00 0.00 C ATOM 154 CD PRO A 11 -0.664 -8.471 3.964 1.00 0.00 C ATOM 0 HA PRO A 11 -3.535 -7.000 3.338 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.247 -6.107 5.621 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.175 -7.592 5.555 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.243 -7.243 5.688 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.196 -8.669 6.046 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.349 -8.188 3.679 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.696 -9.560 3.987 1.00 0.00 H new ATOM 162 N ASN A 12 -3.068 -4.633 3.055 1.00 0.00 N ATOM 163 CA ASN A 12 -2.827 -3.273 2.604 1.00 0.00 C ATOM 164 C ASN A 12 -4.078 -2.428 2.854 1.00 0.00 C ATOM 165 O ASN A 12 -4.985 -2.395 2.024 1.00 0.00 O ATOM 166 CB ASN A 12 -2.524 -3.236 1.105 1.00 0.00 C ATOM 167 CG ASN A 12 -3.603 -3.973 0.309 1.00 0.00 C ATOM 168 OD1 ASN A 12 -3.882 -5.141 0.525 1.00 0.00 O ATOM 169 ND2 ASN A 12 -4.192 -3.228 -0.622 1.00 0.00 N ATOM 0 H ASN A 12 -4.037 -4.836 3.299 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.972 -2.881 3.155 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.462 -2.201 0.768 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.552 -3.692 0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.925 -3.629 -1.207 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.911 -2.256 -0.751 1.00 0.00 H new ATOM 176 N VAL A 13 -4.086 -1.767 4.002 1.00 0.00 N ATOM 177 CA VAL A 13 -5.210 -0.924 4.372 1.00 0.00 C ATOM 178 C VAL A 13 -5.342 0.216 3.360 1.00 0.00 C ATOM 179 O VAL A 13 -6.423 0.449 2.820 1.00 0.00 O ATOM 180 CB VAL A 13 -5.043 -0.431 5.811 1.00 0.00 C ATOM 181 CG1 VAL A 13 -5.861 0.840 6.053 1.00 0.00 C ATOM 182 CG2 VAL A 13 -5.419 -1.524 6.813 1.00 0.00 C ATOM 0 H VAL A 13 -3.332 -1.798 4.688 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.140 -1.492 4.344 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.991 -0.187 5.961 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.725 1.170 7.083 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.525 1.624 5.374 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.916 0.633 5.875 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.291 -1.147 7.828 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.459 -1.814 6.662 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.775 -2.391 6.664 1.00 0.00 H new ATOM 192 N PRO A 14 -4.199 0.914 3.129 1.00 0.00 N ATOM 193 CA PRO A 14 -4.176 2.024 2.191 1.00 0.00 C ATOM 194 C PRO A 14 -4.204 1.522 0.746 1.00 0.00 C ATOM 195 O PRO A 14 -3.922 0.354 0.486 1.00 0.00 O ATOM 196 CB PRO A 14 -2.912 2.798 2.528 1.00 0.00 C ATOM 197 CG PRO A 14 -2.037 1.842 3.323 1.00 0.00 C ATOM 198 CD PRO A 14 -2.901 0.666 3.750 1.00 0.00 C ATOM 0 HA PRO A 14 -5.053 2.665 2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.405 3.130 1.622 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.144 3.690 3.109 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.198 1.499 2.718 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.617 2.344 4.195 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.476 -0.280 3.414 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.986 0.610 4.835 1.00 0.00 H new ATOM 206 N THR A 15 -4.545 2.431 -0.156 1.00 0.00 N ATOM 207 CA THR A 15 -4.613 2.095 -1.568 1.00 0.00 C ATOM 208 C THR A 15 -3.263 2.349 -2.242 1.00 0.00 C ATOM 209 O THR A 15 -2.963 1.760 -3.279 1.00 0.00 O ATOM 210 CB THR A 15 -5.762 2.893 -2.189 1.00 0.00 C ATOM 211 OG1 THR A 15 -6.067 2.186 -3.388 1.00 0.00 O ATOM 212 CG2 THR A 15 -5.320 4.275 -2.673 1.00 0.00 C ATOM 0 H THR A 15 -4.777 3.400 0.064 1.00 0.00 H new ATOM 0 HA THR A 15 -4.819 1.034 -1.713 1.00 0.00 H new ATOM 0 HB THR A 15 -6.564 3.004 -1.459 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.803 2.634 -3.854 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.173 4.799 -3.105 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.930 4.848 -1.832 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.542 4.164 -3.428 1.00 0.00 H new ATOM 220 N ILE A 16 -2.486 3.226 -1.625 1.00 0.00 N ATOM 221 CA ILE A 16 -1.175 3.565 -2.152 1.00 0.00 C ATOM 222 C ILE A 16 -0.340 4.220 -1.050 1.00 0.00 C ATOM 223 O ILE A 16 -0.845 5.051 -0.295 1.00 0.00 O ATOM 224 CB ILE A 16 -1.309 4.421 -3.413 1.00 0.00 C ATOM 225 CG1 ILE A 16 -0.036 4.356 -4.258 1.00 0.00 C ATOM 226 CG2 ILE A 16 -1.690 5.860 -3.060 1.00 0.00 C ATOM 227 CD1 ILE A 16 -0.159 3.295 -5.354 1.00 0.00 C ATOM 0 H ILE A 16 -2.739 3.712 -0.765 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.645 2.664 -2.461 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.118 4.013 -4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.155 5.330 -4.709 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.817 4.127 -3.620 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.779 6.447 -3.974 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.643 5.865 -2.531 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.920 6.294 -2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.760 3.269 -5.940 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.326 2.319 -4.898 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.998 3.540 -6.005 1.00 0.00 H new ATOM 239 N ARG A 17 0.922 3.822 -0.992 1.00 0.00 N ATOM 240 CA ARG A 17 1.831 4.361 0.006 1.00 0.00 C ATOM 241 C ARG A 17 2.074 5.850 -0.246 1.00 0.00 C ATOM 242 O ARG A 17 2.518 6.570 0.647 1.00 0.00 O ATOM 243 CB ARG A 17 3.171 3.623 -0.015 1.00 0.00 C ATOM 244 CG ARG A 17 4.075 4.157 -1.128 1.00 0.00 C ATOM 245 CD ARG A 17 5.391 3.379 -1.186 1.00 0.00 C ATOM 246 NE ARG A 17 6.250 3.919 -2.264 1.00 0.00 N ATOM 247 CZ ARG A 17 7.499 3.480 -2.527 1.00 0.00 C ATOM 248 NH1 ARG A 17 8.046 2.488 -1.792 1.00 0.00 N ATOM 249 NH2 ARG A 17 8.178 4.034 -3.514 1.00 0.00 N ATOM 0 H ARG A 17 1.337 3.133 -1.619 1.00 0.00 H new ATOM 0 HA ARG A 17 1.368 4.225 0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.668 3.737 0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.000 2.556 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.561 4.081 -2.086 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.280 5.214 -0.959 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.907 3.449 -0.229 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.191 2.322 -1.364 1.00 0.00 H new ATOM 0 HE ARG A 17 5.875 4.669 -2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.515 2.064 -1.031 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.990 2.162 -1.998 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.758 4.782 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.123 3.714 -3.726 1.00 0.00 H new ATOM 262 N THR A 18 1.771 6.269 -1.466 1.00 0.00 N ATOM 263 CA THR A 18 1.950 7.659 -1.847 1.00 0.00 C ATOM 264 C THR A 18 1.022 8.560 -1.029 1.00 0.00 C ATOM 265 O THR A 18 1.288 9.750 -0.871 1.00 0.00 O ATOM 266 CB THR A 18 1.729 7.769 -3.357 1.00 0.00 C ATOM 267 OG1 THR A 18 2.679 6.865 -3.914 1.00 0.00 O ATOM 268 CG2 THR A 18 2.143 9.133 -3.912 1.00 0.00 C ATOM 0 H THR A 18 1.402 5.669 -2.204 1.00 0.00 H new ATOM 0 HA THR A 18 2.961 8.002 -1.627 1.00 0.00 H new ATOM 0 HB THR A 18 0.678 7.589 -3.583 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.603 6.872 -4.891 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.966 9.157 -4.987 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.557 9.915 -3.430 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.202 9.300 -3.715 1.00 0.00 H new ATOM 276 N ALA A 19 -0.048 7.957 -0.532 1.00 0.00 N ATOM 277 CA ALA A 19 -1.017 8.689 0.265 1.00 0.00 C ATOM 278 C ALA A 19 -0.382 9.079 1.601 1.00 0.00 C ATOM 279 O ALA A 19 -0.604 10.181 2.101 1.00 0.00 O ATOM 280 CB ALA A 19 -2.277 7.840 0.444 1.00 0.00 C ATOM 0 H ALA A 19 -0.265 6.969 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.313 9.608 -0.240 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.004 8.389 1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.706 7.615 -0.532 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.020 6.909 0.950 1.00 0.00 H new ATOM 286 N LYS A 20 0.397 8.153 2.142 1.00 0.00 N ATOM 287 CA LYS A 20 1.066 8.386 3.411 1.00 0.00 C ATOM 288 C LYS A 20 2.167 9.431 3.218 1.00 0.00 C ATOM 289 O LYS A 20 2.416 10.246 4.104 1.00 0.00 O ATOM 290 CB LYS A 20 1.566 7.067 4.003 1.00 0.00 C ATOM 291 CG LYS A 20 0.421 6.289 4.654 1.00 0.00 C ATOM 292 CD LYS A 20 0.877 4.888 5.069 1.00 0.00 C ATOM 293 CE LYS A 20 -0.144 4.234 6.002 1.00 0.00 C ATOM 294 NZ LYS A 20 -0.012 4.773 7.374 1.00 0.00 N ATOM 0 H LYS A 20 0.580 7.240 1.725 1.00 0.00 H new ATOM 0 HA LYS A 20 0.366 8.791 4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.022 6.462 3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.341 7.267 4.743 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.058 6.831 5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.414 6.212 3.957 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.014 4.269 4.183 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.844 4.949 5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.153 4.413 5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.004 3.154 6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.615 4.226 8.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.979 4.702 7.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.307 5.770 7.385 1.00 0.00 H new ATOM 307 N VAL A 21 2.796 9.372 2.053 1.00 0.00 N ATOM 308 CA VAL A 21 3.865 10.303 1.733 1.00 0.00 C ATOM 309 C VAL A 21 3.292 11.719 1.642 1.00 0.00 C ATOM 310 O VAL A 21 3.695 12.604 2.396 1.00 0.00 O ATOM 311 CB VAL A 21 4.575 9.862 0.451 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.461 10.983 -0.098 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.387 8.587 0.684 1.00 0.00 C ATOM 0 H VAL A 21 2.586 8.695 1.320 1.00 0.00 H new ATOM 0 HA VAL A 21 4.618 10.307 2.521 1.00 0.00 H new ATOM 0 HB VAL A 21 3.812 9.641 -0.295 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.954 10.644 -1.009 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.847 11.856 -0.321 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.213 11.249 0.644 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.881 8.296 -0.243 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.137 8.769 1.453 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.722 7.786 1.008 1.00 0.00 H new ATOM 323 N GLN A 22 2.362 11.889 0.714 1.00 0.00 N ATOM 324 CA GLN A 22 1.730 13.182 0.516 1.00 0.00 C ATOM 325 C GLN A 22 0.797 13.501 1.685 1.00 0.00 C ATOM 326 O GLN A 22 0.688 14.654 2.101 1.00 0.00 O ATOM 327 CB GLN A 22 0.977 13.226 -0.815 1.00 0.00 C ATOM 328 CG GLN A 22 -0.360 12.487 -0.713 1.00 0.00 C ATOM 329 CD GLN A 22 -1.515 13.471 -0.516 1.00 0.00 C ATOM 330 OE1 GLN A 22 -2.040 13.643 0.572 1.00 0.00 O ATOM 331 NE2 GLN A 22 -1.882 14.104 -1.627 1.00 0.00 N ATOM 0 H GLN A 22 2.031 11.153 0.091 1.00 0.00 H new ATOM 0 HA GLN A 22 2.509 13.944 0.480 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.803 14.262 -1.104 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.587 12.775 -1.597 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.526 11.902 -1.617 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.329 11.785 0.120 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.400 13.913 -2.506 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.645 14.780 -1.600 1.00 0.00 H new