USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 209 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.02 X(o=-0.02,f=-0.25) USER MOD Single : A 17 ASN : amide:sc= -0.114 K(o=-0.11,f=-1.1) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N TYR A 4 -17.867 1.889 0.627 1.00 10.00 N ATOM 36 CA TYR A 4 -16.706 1.148 1.248 1.00 10.00 C ATOM 37 C TYR A 4 -15.450 1.187 0.359 1.00 10.00 C ATOM 38 O TYR A 4 -14.792 0.186 0.148 1.00 10.00 O ATOM 39 CB TYR A 4 -17.181 -0.301 1.485 1.00 10.00 C ATOM 40 CG TYR A 4 -17.848 -0.884 0.254 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.072 -1.453 -0.766 1.00 10.00 C ATOM 42 CD2 TYR A 4 -19.243 -0.862 0.138 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.692 -1.995 -1.898 1.00 10.00 C ATOM 44 CE2 TYR A 4 -19.862 -1.403 -0.994 1.00 10.00 C ATOM 45 CZ TYR A 4 -19.086 -1.969 -2.013 1.00 10.00 C ATOM 46 OH TYR A 4 -19.697 -2.504 -3.129 1.00 10.00 O ATOM 0 HA TYR A 4 -16.414 1.623 2.185 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -16.330 -0.921 1.765 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.880 -0.322 2.321 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -15.996 -1.473 -0.678 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -19.842 -0.427 0.924 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -17.094 -2.433 -2.683 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -20.938 -1.384 -1.082 1.00 10.00 H new ATOM 0 HH TYR A 4 -20.669 -2.405 -3.049 1.00 10.00 H new ATOM 56 N VAL A 5 -15.109 2.345 -0.146 1.00 10.00 N ATOM 57 CA VAL A 5 -13.889 2.459 -1.009 1.00 10.00 C ATOM 58 C VAL A 5 -12.682 2.884 -0.161 1.00 10.00 C ATOM 59 O VAL A 5 -11.585 2.401 -0.360 1.00 10.00 O ATOM 60 CB VAL A 5 -14.211 3.517 -2.082 1.00 10.00 C ATOM 61 CG1 VAL A 5 -15.506 3.146 -2.811 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.372 4.901 -1.441 1.00 10.00 C ATOM 0 H VAL A 5 -15.620 3.216 -0.000 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.635 1.506 -1.473 1.00 10.00 H new ATOM 0 HB VAL A 5 -13.385 3.546 -2.793 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.726 3.899 -3.568 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.388 2.174 -3.290 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -16.326 3.101 -2.095 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.599 5.636 -2.214 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.185 4.874 -0.716 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.446 5.179 -0.937 1.00 10.00 H new ATOM 72 N LEU A 6 -12.875 3.774 0.790 1.00 10.00 N ATOM 73 CA LEU A 6 -11.733 4.215 1.655 1.00 10.00 C ATOM 74 C LEU A 6 -11.158 3.009 2.396 1.00 10.00 C ATOM 75 O LEU A 6 -9.958 2.826 2.460 1.00 10.00 O ATOM 76 CB LEU A 6 -12.330 5.227 2.638 1.00 10.00 C ATOM 77 CG LEU A 6 -11.215 6.113 3.201 1.00 10.00 C ATOM 78 CD1 LEU A 6 -10.933 7.264 2.234 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.652 6.682 4.553 1.00 10.00 C ATOM 0 H LEU A 6 -13.772 4.211 1.002 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.921 4.658 1.079 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.077 5.841 2.135 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.839 4.706 3.449 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.311 5.518 3.328 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -10.139 7.892 2.638 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -10.622 6.861 1.270 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -11.837 7.860 2.104 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.860 7.313 4.955 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -12.557 7.275 4.423 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -11.851 5.864 5.245 1.00 10.00 H new ATOM 91 N ASP A 7 -12.008 2.169 2.930 1.00 10.00 N ATOM 92 CA ASP A 7 -11.512 0.953 3.636 1.00 10.00 C ATOM 93 C ASP A 7 -10.752 0.081 2.634 1.00 10.00 C ATOM 94 O ASP A 7 -9.689 -0.423 2.921 1.00 10.00 O ATOM 95 CB ASP A 7 -12.769 0.233 4.134 1.00 10.00 C ATOM 96 CG ASP A 7 -12.447 -0.533 5.420 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.875 -1.606 5.321 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.775 -0.030 6.482 1.00 10.00 O ATOM 0 H ASP A 7 -13.022 2.274 2.907 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.838 1.183 4.461 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.565 0.955 4.318 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.133 -0.455 3.371 1.00 10.00 H new ATOM 103 N LEU A 8 -11.300 -0.077 1.451 1.00 10.00 N ATOM 104 CA LEU A 8 -10.631 -0.901 0.392 1.00 10.00 C ATOM 105 C LEU A 8 -9.265 -0.316 0.011 1.00 10.00 C ATOM 106 O LEU A 8 -8.351 -1.047 -0.324 1.00 10.00 O ATOM 107 CB LEU A 8 -11.581 -0.859 -0.807 1.00 10.00 C ATOM 108 CG LEU A 8 -11.971 -2.287 -1.194 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.441 -2.529 -0.844 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.768 -2.486 -2.698 1.00 10.00 C ATOM 0 H LEU A 8 -12.191 0.334 1.172 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.444 -1.918 0.737 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.471 -0.281 -0.560 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.101 -0.360 -1.649 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.345 -2.992 -0.647 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.718 -3.546 -1.120 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.587 -2.391 0.227 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.066 -1.822 -1.390 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.046 -3.504 -2.971 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.392 -1.780 -3.246 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.721 -2.316 -2.949 1.00 10.00 H new ATOM 122 N ILE A 9 -9.113 0.992 0.063 1.00 10.00 N ATOM 123 CA ILE A 9 -7.788 1.614 -0.291 1.00 10.00 C ATOM 124 C ILE A 9 -6.659 0.937 0.504 1.00 10.00 C ATOM 125 O ILE A 9 -5.528 0.883 0.061 1.00 10.00 O ATOM 126 CB ILE A 9 -7.909 3.099 0.084 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.830 3.808 -0.914 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.526 3.759 0.045 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.190 5.199 -0.385 1.00 10.00 C ATOM 0 H ILE A 9 -9.843 1.652 0.333 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.550 1.494 -1.348 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.323 3.179 1.089 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.336 3.893 -1.882 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.736 3.221 -1.068 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.618 4.812 0.312 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.865 3.261 0.755 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.110 3.674 -0.959 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.845 5.701 -1.097 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.701 5.103 0.573 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.280 5.785 -0.254 1.00 10.00 H new ATOM 141 N TYR A 10 -6.969 0.408 1.665 1.00 10.00 N ATOM 142 CA TYR A 10 -5.928 -0.289 2.487 1.00 10.00 C ATOM 143 C TYR A 10 -5.283 -1.414 1.658 1.00 10.00 C ATOM 144 O TYR A 10 -4.084 -1.612 1.695 1.00 10.00 O ATOM 145 CB TYR A 10 -6.684 -0.828 3.724 1.00 10.00 C ATOM 146 CG TYR A 10 -6.930 -2.327 3.635 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.052 -2.823 2.954 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.042 -3.218 4.250 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.282 -4.201 2.890 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.271 -4.597 4.183 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.391 -5.089 3.503 1.00 10.00 C ATOM 152 OH TYR A 10 -7.622 -6.450 3.442 1.00 10.00 O ATOM 0 H TYR A 10 -7.901 0.429 2.079 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.113 0.366 2.794 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.110 -0.608 4.624 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.638 -0.309 3.820 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.739 -2.139 2.478 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.178 -2.840 4.777 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.148 -4.580 2.367 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.583 -5.282 4.656 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.908 -6.925 3.917 1.00 10.00 H new ATOM 162 N SER A 11 -6.073 -2.125 0.888 1.00 10.00 N ATOM 163 CA SER A 11 -5.516 -3.213 0.028 1.00 10.00 C ATOM 164 C SER A 11 -4.780 -2.582 -1.159 1.00 10.00 C ATOM 165 O SER A 11 -3.755 -3.070 -1.598 1.00 10.00 O ATOM 166 CB SER A 11 -6.734 -4.017 -0.441 1.00 10.00 C ATOM 167 OG SER A 11 -6.303 -5.272 -0.955 1.00 10.00 O ATOM 0 H SER A 11 -7.083 -1.997 0.819 1.00 10.00 H new ATOM 0 HA SER A 11 -4.804 -3.851 0.552 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.424 -4.169 0.389 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.275 -3.464 -1.209 1.00 10.00 H new ATOM 0 HG SER A 11 -7.081 -5.788 -1.254 1.00 10.00 H new ATOM 173 N LEU A 12 -5.288 -1.479 -1.662 1.00 10.00 N ATOM 174 CA LEU A 12 -4.616 -0.781 -2.801 1.00 10.00 C ATOM 175 C LEU A 12 -3.242 -0.278 -2.348 1.00 10.00 C ATOM 176 O LEU A 12 -2.271 -0.345 -3.078 1.00 10.00 O ATOM 177 CB LEU A 12 -5.530 0.402 -3.149 1.00 10.00 C ATOM 178 CG LEU A 12 -6.088 0.231 -4.565 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.045 1.383 -4.879 1.00 10.00 C ATOM 180 CD2 LEU A 12 -4.938 0.238 -5.578 1.00 10.00 C ATOM 0 H LEU A 12 -6.143 -1.033 -1.329 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.463 -1.435 -3.660 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.348 0.464 -2.431 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.973 1.336 -3.079 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.622 -0.717 -4.629 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.442 1.262 -5.887 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.866 1.379 -4.162 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.509 2.330 -4.812 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.339 0.116 -6.584 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.402 1.185 -5.513 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.254 -0.582 -5.358 1.00 10.00 H new ATOM 192 N HIS A 13 -3.163 0.215 -1.138 1.00 10.00 N ATOM 193 CA HIS A 13 -1.861 0.720 -0.607 1.00 10.00 C ATOM 194 C HIS A 13 -0.888 -0.446 -0.388 1.00 10.00 C ATOM 195 O HIS A 13 0.312 -0.274 -0.465 1.00 10.00 O ATOM 196 CB HIS A 13 -2.200 1.398 0.725 1.00 10.00 C ATOM 197 CG HIS A 13 -1.180 2.469 1.006 1.00 10.00 C ATOM 198 ND1 HIS A 13 -1.516 3.812 1.077 1.00 10.00 N ATOM 199 CD2 HIS A 13 0.175 2.411 1.225 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.387 4.500 1.329 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.673 3.693 1.429 1.00 10.00 N ATOM 0 H HIS A 13 -3.949 0.290 -0.492 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.378 1.410 -1.298 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.199 1.832 0.683 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.206 0.663 1.530 1.00 10.00 H new ATOM 0 HD2 HIS A 13 0.764 1.506 1.237 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.343 5.574 1.437 1.00 10.00 H new ATOM 0 HE2 HIS A 13 1.640 3.960 1.615 1.00 10.00 H new ATOM 209 N LYS A 14 -1.393 -1.629 -0.126 1.00 10.00 N ATOM 210 CA LYS A 14 -0.490 -2.805 0.082 1.00 10.00 C ATOM 211 C LYS A 14 0.325 -3.067 -1.186 1.00 10.00 C ATOM 212 O LYS A 14 1.458 -3.497 -1.124 1.00 10.00 O ATOM 213 CB LYS A 14 -1.416 -3.988 0.388 1.00 10.00 C ATOM 214 CG LYS A 14 -1.320 -4.346 1.874 1.00 10.00 C ATOM 215 CD LYS A 14 -1.612 -3.105 2.725 1.00 10.00 C ATOM 216 CE LYS A 14 -2.737 -3.413 3.719 1.00 10.00 C ATOM 217 NZ LYS A 14 -2.063 -3.572 5.041 1.00 10.00 N ATOM 0 H LYS A 14 -2.390 -1.830 -0.047 1.00 10.00 H new ATOM 0 HA LYS A 14 0.221 -2.639 0.892 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.444 -3.734 0.131 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.138 -4.847 -0.222 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -2.029 -5.138 2.114 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.325 -4.729 2.102 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.713 -2.800 3.261 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -1.898 -2.272 2.084 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -3.470 -2.606 3.746 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -3.272 -4.320 3.439 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -2.774 -3.785 5.770 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.376 -4.351 4.989 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.568 -2.691 5.287 1.00 10.00 H new ATOM 231 N GLN A 15 -0.240 -2.784 -2.330 1.00 10.00 N ATOM 232 CA GLN A 15 0.508 -2.985 -3.610 1.00 10.00 C ATOM 233 C GLN A 15 1.627 -1.942 -3.712 1.00 10.00 C ATOM 234 O GLN A 15 2.694 -2.208 -4.233 1.00 10.00 O ATOM 235 CB GLN A 15 -0.524 -2.781 -4.725 1.00 10.00 C ATOM 236 CG GLN A 15 -1.268 -4.094 -4.988 1.00 10.00 C ATOM 237 CD GLN A 15 -0.627 -4.824 -6.173 1.00 10.00 C ATOM 238 OE1 GLN A 15 -0.474 -4.258 -7.238 1.00 10.00 O ATOM 239 NE2 GLN A 15 -0.243 -6.063 -6.035 1.00 10.00 N ATOM 0 H GLN A 15 -1.188 -2.422 -2.435 1.00 10.00 H new ATOM 0 HA GLN A 15 0.969 -3.971 -3.674 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.231 -2.002 -4.441 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.028 -2.444 -5.635 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.236 -4.725 -4.100 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -2.318 -3.892 -5.198 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -0.370 -6.540 -5.142 1.00 10.00 H new ATOM 0 HE22 GLN A 15 0.185 -6.555 -6.820 1.00 10.00 H new ATOM 248 N ILE A 16 1.387 -0.761 -3.198 1.00 10.00 N ATOM 249 CA ILE A 16 2.423 0.315 -3.236 1.00 10.00 C ATOM 250 C ILE A 16 3.446 0.089 -2.117 1.00 10.00 C ATOM 251 O ILE A 16 4.642 0.138 -2.337 1.00 10.00 O ATOM 252 CB ILE A 16 1.652 1.626 -3.005 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.642 1.848 -4.141 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.631 2.803 -2.953 1.00 10.00 C ATOM 255 CD1 ILE A 16 1.374 1.940 -5.484 1.00 10.00 C ATOM 0 H ILE A 16 0.510 -0.495 -2.750 1.00 10.00 H new ATOM 0 HA ILE A 16 2.971 0.331 -4.178 1.00 10.00 H new ATOM 0 HB ILE A 16 1.117 1.559 -2.057 1.00 10.00 H new ATOM 0 HG12 ILE A 16 -0.077 1.029 -4.165 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.077 2.763 -3.962 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.079 3.728 -2.789 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.338 2.653 -2.137 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.174 2.867 -3.896 1.00 10.00 H new ATOM 0 HD11 ILE A 16 0.650 2.097 -6.283 1.00 10.00 H new ATOM 0 HD12 ILE A 16 2.075 2.774 -5.460 1.00 10.00 H new ATOM 0 HD13 ILE A 16 1.919 1.014 -5.666 1.00 10.00 H new ATOM 267 N ASN A 17 2.972 -0.158 -0.923 1.00 10.00 N ATOM 268 CA ASN A 17 3.890 -0.391 0.237 1.00 10.00 C ATOM 269 C ASN A 17 4.747 -1.640 0.004 1.00 10.00 C ATOM 270 O ASN A 17 5.903 -1.676 0.379 1.00 10.00 O ATOM 271 CB ASN A 17 2.970 -0.591 1.447 1.00 10.00 C ATOM 272 CG ASN A 17 3.365 0.382 2.566 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.734 1.511 2.305 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.301 -0.008 3.812 1.00 10.00 N ATOM 0 H ASN A 17 1.978 -0.209 -0.698 1.00 10.00 H new ATOM 0 HA ASN A 17 4.579 0.441 0.382 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.932 -0.425 1.158 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.041 -1.618 1.804 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.560 0.634 4.561 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.992 -0.954 4.035 1.00 10.00 H new ATOM 281 N ARG A 18 4.194 -2.662 -0.610 1.00 10.00 N ATOM 282 CA ARG A 18 4.991 -3.907 -0.867 1.00 10.00 C ATOM 283 C ARG A 18 6.235 -3.571 -1.695 1.00 10.00 C ATOM 284 O ARG A 18 7.349 -3.849 -1.290 1.00 10.00 O ATOM 285 CB ARG A 18 4.063 -4.841 -1.652 1.00 10.00 C ATOM 286 CG ARG A 18 3.382 -5.816 -0.689 1.00 10.00 C ATOM 287 CD ARG A 18 4.362 -6.930 -0.304 1.00 10.00 C ATOM 288 NE ARG A 18 4.764 -6.624 1.099 1.00 10.00 N ATOM 289 CZ ARG A 18 4.152 -7.205 2.095 1.00 10.00 C ATOM 290 NH1 ARG A 18 2.989 -6.761 2.496 1.00 10.00 N ATOM 291 NH2 ARG A 18 4.702 -8.233 2.686 1.00 10.00 N ATOM 0 H ARG A 18 3.230 -2.688 -0.943 1.00 10.00 H new ATOM 0 HA ARG A 18 5.332 -4.369 0.059 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.313 -4.259 -2.187 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.633 -5.392 -2.400 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.048 -5.287 0.204 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.495 -6.244 -1.156 1.00 10.00 H new ATOM 0 HD2 ARG A 18 3.892 -7.911 -0.375 1.00 10.00 H new ATOM 0 HD3 ARG A 18 5.226 -6.942 -0.968 1.00 10.00 H new ATOM 0 HE ARG A 18 5.517 -5.961 1.280 1.00 10.00 H new ATOM 0 HH11 ARG A 18 2.560 -5.961 2.031 1.00 10.00 H new ATOM 0 HH12 ARG A 18 2.511 -7.215 3.274 1.00 10.00 H new ATOM 0 HH21 ARG A 18 5.607 -8.579 2.369 1.00 10.00 H new ATOM 0 HH22 ARG A 18 4.226 -8.689 3.464 1.00 10.00 H new ATOM 305 N GLY A 19 6.052 -2.959 -2.843 1.00 10.00 N ATOM 306 CA GLY A 19 7.220 -2.584 -3.695 1.00 10.00 C ATOM 307 C GLY A 19 8.045 -1.516 -2.971 1.00 10.00 C ATOM 308 O GLY A 19 9.261 -1.547 -2.984 1.00 10.00 O ATOM 0 H GLY A 19 5.141 -2.704 -3.224 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.835 -3.461 -3.898 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.877 -2.206 -4.658 1.00 10.00 H new ATOM 312 N LEU A 20 7.386 -0.579 -2.327 1.00 10.00 N ATOM 313 CA LEU A 20 8.119 0.490 -1.580 1.00 10.00 C ATOM 314 C LEU A 20 9.032 -0.144 -0.523 1.00 10.00 C ATOM 315 O LEU A 20 10.156 0.280 -0.325 1.00 10.00 O ATOM 316 CB LEU A 20 7.018 1.336 -0.923 1.00 10.00 C ATOM 317 CG LEU A 20 7.637 2.364 0.030 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.527 3.330 -0.756 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.520 3.151 0.721 1.00 10.00 C ATOM 0 H LEU A 20 6.369 -0.511 -2.288 1.00 10.00 H new ATOM 0 HA LEU A 20 8.758 1.093 -2.225 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.435 1.846 -1.690 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.331 0.690 -0.376 1.00 10.00 H new ATOM 0 HG LEU A 20 8.239 1.846 0.777 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.964 4.059 -0.074 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.323 2.772 -1.250 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.929 3.848 -1.505 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.957 3.883 1.400 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.919 3.665 -0.029 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.887 2.466 1.285 1.00 10.00 H new ATOM 331 N LYS A 21 8.556 -1.166 0.141 1.00 10.00 N ATOM 332 CA LYS A 21 9.383 -1.854 1.180 1.00 10.00 C ATOM 333 C LYS A 21 10.573 -2.560 0.524 1.00 10.00 C ATOM 334 O LYS A 21 11.689 -2.482 1.001 1.00 10.00 O ATOM 335 CB LYS A 21 8.441 -2.874 1.829 1.00 10.00 C ATOM 336 CG LYS A 21 9.154 -3.573 2.990 1.00 10.00 C ATOM 337 CD LYS A 21 8.323 -4.771 3.457 1.00 10.00 C ATOM 338 CE LYS A 21 8.117 -4.694 4.973 1.00 10.00 C ATOM 339 NZ LYS A 21 6.918 -3.827 5.161 1.00 10.00 N ATOM 0 H LYS A 21 7.623 -1.557 0.008 1.00 10.00 H new ATOM 0 HA LYS A 21 9.791 -1.157 1.912 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.542 -2.374 2.190 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.122 -3.609 1.090 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.144 -3.905 2.675 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.299 -2.875 3.814 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.359 -4.778 2.949 1.00 10.00 H new ATOM 0 HD3 LYS A 21 8.828 -5.701 3.195 1.00 10.00 H new ATOM 0 HE2 LYS A 21 7.958 -5.684 5.400 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.991 -4.270 5.468 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.716 -3.729 6.177 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.101 -2.888 4.752 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 6.100 -4.258 4.686 1.00 10.00 H new ATOM 353 N LYS A 22 10.339 -3.241 -0.569 1.00 10.00 N ATOM 354 CA LYS A 22 11.450 -3.955 -1.276 1.00 10.00 C ATOM 355 C LYS A 22 12.566 -2.969 -1.647 1.00 10.00 C ATOM 356 O LYS A 22 13.735 -3.302 -1.607 1.00 10.00 O ATOM 357 CB LYS A 22 10.806 -4.548 -2.535 1.00 10.00 C ATOM 358 CG LYS A 22 11.850 -5.337 -3.332 1.00 10.00 C ATOM 359 CD LYS A 22 12.152 -4.607 -4.644 1.00 10.00 C ATOM 360 CE LYS A 22 13.247 -5.357 -5.409 1.00 10.00 C ATOM 361 NZ LYS A 22 14.387 -4.399 -5.503 1.00 10.00 N ATOM 0 H LYS A 22 9.422 -3.335 -1.006 1.00 10.00 H new ATOM 0 HA LYS A 22 11.907 -4.725 -0.655 1.00 10.00 H new ATOM 0 HB2 LYS A 22 9.978 -5.200 -2.258 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.391 -3.751 -3.152 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.763 -5.447 -2.746 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.481 -6.342 -3.539 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.249 -4.542 -5.252 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.472 -3.586 -4.438 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.540 -6.267 -4.885 1.00 10.00 H new ATOM 0 HE3 LYS A 22 12.901 -5.656 -6.399 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 15.174 -4.845 -6.015 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 14.082 -3.545 -6.013 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 14.701 -4.138 -4.546 1.00 10.00 H new ATOM 375 N ILE A 23 12.209 -1.760 -1.992 1.00 10.00 N ATOM 376 CA ILE A 23 13.244 -0.742 -2.348 1.00 10.00 C ATOM 377 C ILE A 23 13.976 -0.295 -1.077 1.00 10.00 C ATOM 378 O ILE A 23 15.185 -0.198 -1.049 1.00 10.00 O ATOM 379 CB ILE A 23 12.472 0.426 -2.980 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.858 -0.023 -4.317 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.419 1.605 -3.226 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.956 -0.549 -5.250 1.00 10.00 C ATOM 0 H ILE A 23 11.245 -1.432 -2.043 1.00 10.00 H new ATOM 0 HA ILE A 23 13.996 -1.131 -3.035 1.00 10.00 H new ATOM 0 HB ILE A 23 11.679 0.737 -2.300 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.115 -0.801 -4.142 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.340 0.813 -4.787 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.865 2.430 -3.674 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.849 1.930 -2.279 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.218 1.296 -3.900 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.511 -0.864 -6.194 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.683 0.241 -5.438 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.455 -1.398 -4.782 1.00 10.00 H new ATOM 394 N VAL A 24 13.245 -0.045 -0.020 1.00 10.00 N ATOM 395 CA VAL A 24 13.893 0.375 1.263 1.00 10.00 C ATOM 396 C VAL A 24 14.787 -0.760 1.779 1.00 10.00 C ATOM 397 O VAL A 24 15.868 -0.531 2.289 1.00 10.00 O ATOM 398 CB VAL A 24 12.737 0.648 2.237 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.295 0.963 3.628 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.917 1.845 1.742 1.00 10.00 C ATOM 0 H VAL A 24 12.228 -0.113 0.011 1.00 10.00 H new ATOM 0 HA VAL A 24 14.523 1.256 1.144 1.00 10.00 H new ATOM 0 HB VAL A 24 12.101 -0.236 2.290 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.471 1.156 4.315 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.876 0.114 3.988 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.935 1.844 3.572 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.098 2.036 2.435 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.557 2.726 1.685 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.513 1.625 0.754 1.00 10.00 H new ATOM 410 N LEU A 25 14.339 -1.981 1.634 1.00 10.00 N ATOM 411 CA LEU A 25 15.149 -3.152 2.094 1.00 10.00 C ATOM 412 C LEU A 25 16.328 -3.379 1.141 1.00 10.00 C ATOM 413 O LEU A 25 17.452 -3.561 1.565 1.00 10.00 O ATOM 414 CB LEU A 25 14.193 -4.350 2.046 1.00 10.00 C ATOM 415 CG LEU A 25 13.129 -4.215 3.139 1.00 10.00 C ATOM 416 CD1 LEU A 25 12.202 -5.432 3.103 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.802 -4.132 4.512 1.00 10.00 C ATOM 0 H LEU A 25 13.441 -2.220 1.214 1.00 10.00 H new ATOM 0 HA LEU A 25 15.560 -3.000 3.092 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.716 -4.406 1.068 1.00 10.00 H new ATOM 0 HB3 LEU A 25 14.751 -5.277 2.182 1.00 10.00 H new ATOM 0 HG LEU A 25 12.551 -3.308 2.965 1.00 10.00 H new ATOM 0 HD11 LEU A 25 11.445 -5.336 3.881 1.00 10.00 H new ATOM 0 HD12 LEU A 25 11.716 -5.491 2.129 1.00 10.00 H new ATOM 0 HD13 LEU A 25 12.784 -6.338 3.273 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.040 -4.036 5.285 1.00 10.00 H new ATOM 0 HD22 LEU A 25 14.385 -5.036 4.687 1.00 10.00 H new ATOM 0 HD23 LEU A 25 14.461 -3.264 4.542 1.00 10.00 H new