USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 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 Set 1.1: A 17 ASN : amide:sc= 1.12 K(o=2.4,f=-7.9!) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -144:sc= 1.28 (180deg=0) 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) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N TYR A 4 -17.297 2.265 1.345 1.00 10.00 N ATOM 36 CA TYR A 4 -16.823 0.869 1.084 1.00 10.00 C ATOM 37 C TYR A 4 -15.474 0.899 0.353 1.00 10.00 C ATOM 38 O TYR A 4 -14.523 0.261 0.764 1.00 10.00 O ATOM 39 CB TYR A 4 -17.912 0.241 0.201 1.00 10.00 C ATOM 40 CG TYR A 4 -17.440 -1.092 -0.334 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.356 -2.201 0.517 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.087 -1.219 -1.683 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.921 -3.433 0.020 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.652 -2.451 -2.181 1.00 10.00 C ATOM 45 CZ TYR A 4 -16.567 -3.559 -1.329 1.00 10.00 C ATOM 46 OH TYR A 4 -16.138 -4.775 -1.819 1.00 10.00 O ATOM 0 HA TYR A 4 -16.670 0.301 2.001 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.827 0.107 0.778 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.152 0.910 -0.626 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.627 -2.104 1.558 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -17.151 -0.364 -2.340 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -16.858 -4.288 0.677 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.382 -2.548 -3.222 1.00 10.00 H new ATOM 0 HH TYR A 4 -15.934 -4.689 -2.774 1.00 10.00 H new ATOM 56 N VAL A 5 -15.384 1.643 -0.725 1.00 10.00 N ATOM 57 CA VAL A 5 -14.094 1.722 -1.480 1.00 10.00 C ATOM 58 C VAL A 5 -13.011 2.384 -0.613 1.00 10.00 C ATOM 59 O VAL A 5 -11.862 1.990 -0.652 1.00 10.00 O ATOM 60 CB VAL A 5 -14.401 2.557 -2.737 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.720 4.006 -2.355 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.188 2.534 -3.673 1.00 10.00 C ATOM 0 H VAL A 5 -16.147 2.197 -1.113 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.712 0.737 -1.750 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.267 2.127 -3.240 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.934 4.581 -3.256 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.588 4.026 -1.697 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -13.864 4.443 -1.840 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.404 3.125 -4.563 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -12.324 2.955 -3.159 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.972 1.506 -3.963 1.00 10.00 H new ATOM 72 N LEU A 6 -13.369 3.370 0.182 1.00 10.00 N ATOM 73 CA LEU A 6 -12.356 4.036 1.063 1.00 10.00 C ATOM 74 C LEU A 6 -11.713 2.993 1.982 1.00 10.00 C ATOM 75 O LEU A 6 -10.511 2.974 2.169 1.00 10.00 O ATOM 76 CB LEU A 6 -13.143 5.071 1.881 1.00 10.00 C ATOM 77 CG LEU A 6 -12.311 6.347 2.073 1.00 10.00 C ATOM 78 CD1 LEU A 6 -11.030 6.023 2.846 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.947 6.942 0.708 1.00 10.00 C ATOM 0 H LEU A 6 -14.317 3.740 0.257 1.00 10.00 H new ATOM 0 HA LEU A 6 -11.554 4.507 0.495 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -14.077 5.311 1.373 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.407 4.652 2.852 1.00 10.00 H new ATOM 0 HG LEU A 6 -12.899 7.070 2.637 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -10.445 6.933 2.978 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -11.288 5.612 3.822 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -10.444 5.293 2.289 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.357 7.847 0.851 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -11.366 6.217 0.138 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -12.859 7.186 0.163 1.00 10.00 H new ATOM 91 N ASP A 7 -12.508 2.110 2.536 1.00 10.00 N ATOM 92 CA ASP A 7 -11.947 1.047 3.419 1.00 10.00 C ATOM 93 C ASP A 7 -11.087 0.095 2.583 1.00 10.00 C ATOM 94 O ASP A 7 -10.057 -0.371 3.024 1.00 10.00 O ATOM 95 CB ASP A 7 -13.165 0.310 3.986 1.00 10.00 C ATOM 96 CG ASP A 7 -13.015 0.171 5.502 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.424 -0.806 5.932 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.490 1.045 6.207 1.00 10.00 O ATOM 0 H ASP A 7 -13.520 2.082 2.413 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.317 1.450 4.212 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -14.078 0.857 3.748 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.254 -0.674 3.527 1.00 10.00 H new ATOM 103 N LEU A 8 -11.507 -0.184 1.371 1.00 10.00 N ATOM 104 CA LEU A 8 -10.726 -1.100 0.481 1.00 10.00 C ATOM 105 C LEU A 8 -9.406 -0.451 0.048 1.00 10.00 C ATOM 106 O LEU A 8 -8.424 -1.137 -0.174 1.00 10.00 O ATOM 107 CB LEU A 8 -11.627 -1.351 -0.729 1.00 10.00 C ATOM 108 CG LEU A 8 -11.999 -2.833 -0.774 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.439 -3.014 -0.288 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.875 -3.349 -2.209 1.00 10.00 C ATOM 0 H LEU A 8 -12.363 0.187 0.958 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.460 -2.026 0.990 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.526 -0.739 -0.662 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.114 -1.064 -1.647 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.325 -3.395 -0.128 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.704 -4.071 -0.320 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.526 -2.649 0.735 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.114 -2.451 -0.933 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.140 -4.406 -2.240 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.547 -2.787 -2.857 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.849 -3.223 -2.554 1.00 10.00 H new ATOM 122 N ILE A 9 -9.366 0.861 -0.062 1.00 10.00 N ATOM 123 CA ILE A 9 -8.091 1.546 -0.462 1.00 10.00 C ATOM 124 C ILE A 9 -6.945 1.062 0.439 1.00 10.00 C ATOM 125 O ILE A 9 -5.801 1.013 0.028 1.00 10.00 O ATOM 126 CB ILE A 9 -8.347 3.049 -0.266 1.00 10.00 C ATOM 127 CG1 ILE A 9 -9.276 3.559 -1.373 1.00 10.00 C ATOM 128 CG2 ILE A 9 -7.022 3.817 -0.330 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.785 4.957 -1.012 1.00 10.00 C ATOM 0 H ILE A 9 -10.157 1.483 0.107 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.808 1.329 -1.492 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.811 3.206 0.708 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.743 3.589 -2.324 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -10.116 2.876 -1.500 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -7.211 4.881 -0.190 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.356 3.461 0.456 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.555 3.656 -1.302 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -10.446 5.318 -1.800 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -10.333 4.913 -0.071 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.939 5.636 -0.908 1.00 10.00 H new ATOM 141 N TYR A 10 -7.260 0.684 1.657 1.00 10.00 N ATOM 142 CA TYR A 10 -6.207 0.169 2.589 1.00 10.00 C ATOM 143 C TYR A 10 -5.451 -0.991 1.916 1.00 10.00 C ATOM 144 O TYR A 10 -4.241 -1.083 2.001 1.00 10.00 O ATOM 145 CB TYR A 10 -6.976 -0.291 3.850 1.00 10.00 C ATOM 146 CG TYR A 10 -6.998 -1.806 3.971 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.948 -2.469 4.618 1.00 10.00 C ATOM 148 CD2 TYR A 10 -8.069 -2.543 3.446 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.967 -3.863 4.739 1.00 10.00 C ATOM 150 CE2 TYR A 10 -8.086 -3.937 3.565 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.035 -4.597 4.212 1.00 10.00 C ATOM 152 OH TYR A 10 -7.054 -5.972 4.334 1.00 10.00 O ATOM 0 H TYR A 10 -8.203 0.710 2.045 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.457 0.917 2.847 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.511 0.139 4.737 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.998 0.086 3.811 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -5.122 -1.904 5.024 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -8.882 -2.034 2.949 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -5.157 -4.372 5.239 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -8.910 -4.504 3.158 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.866 -6.326 3.915 1.00 10.00 H new ATOM 162 N SER A 11 -6.162 -1.857 1.230 1.00 10.00 N ATOM 163 CA SER A 11 -5.500 -2.997 0.525 1.00 10.00 C ATOM 164 C SER A 11 -4.754 -2.461 -0.702 1.00 10.00 C ATOM 165 O SER A 11 -3.661 -2.894 -1.012 1.00 10.00 O ATOM 166 CB SER A 11 -6.638 -3.936 0.116 1.00 10.00 C ATOM 167 OG SER A 11 -6.110 -5.228 -0.168 1.00 10.00 O ATOM 0 H SER A 11 -7.176 -1.821 1.129 1.00 10.00 H new ATOM 0 HA SER A 11 -4.771 -3.517 1.146 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.375 -4.001 0.916 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.152 -3.541 -0.760 1.00 10.00 H new ATOM 0 HG SER A 11 -6.839 -5.829 -0.428 1.00 10.00 H new ATOM 173 N LEU A 12 -5.329 -1.495 -1.383 1.00 10.00 N ATOM 174 CA LEU A 12 -4.648 -0.894 -2.570 1.00 10.00 C ATOM 175 C LEU A 12 -3.328 -0.256 -2.127 1.00 10.00 C ATOM 176 O LEU A 12 -2.333 -0.308 -2.825 1.00 10.00 O ATOM 177 CB LEU A 12 -5.613 0.181 -3.092 1.00 10.00 C ATOM 178 CG LEU A 12 -6.132 -0.210 -4.478 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.157 0.824 -4.950 1.00 10.00 C ATOM 180 CD2 LEU A 12 -4.967 -0.259 -5.472 1.00 10.00 C ATOM 0 H LEU A 12 -6.243 -1.098 -1.165 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.419 -1.632 -3.338 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.448 0.298 -2.401 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.105 1.144 -3.143 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.601 -1.192 -4.422 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.527 0.546 -5.937 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.989 0.858 -4.247 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.686 1.806 -5.003 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.341 -0.538 -6.457 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.494 0.722 -5.527 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.236 -0.996 -5.140 1.00 10.00 H new ATOM 192 N HIS A 13 -3.322 0.335 -0.957 1.00 10.00 N ATOM 193 CA HIS A 13 -2.081 0.976 -0.429 1.00 10.00 C ATOM 194 C HIS A 13 -1.022 -0.088 -0.100 1.00 10.00 C ATOM 195 O HIS A 13 0.164 0.182 -0.142 1.00 10.00 O ATOM 196 CB HIS A 13 -2.521 1.714 0.840 1.00 10.00 C ATOM 197 CG HIS A 13 -1.557 2.831 1.128 1.00 10.00 C ATOM 198 ND1 HIS A 13 -1.815 4.143 0.763 1.00 10.00 N ATOM 199 CD2 HIS A 13 -0.327 2.846 1.737 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.763 4.886 1.154 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.172 4.145 1.753 1.00 10.00 N ATOM 0 H HIS A 13 -4.132 0.400 -0.341 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.628 1.651 -1.155 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.528 2.112 0.712 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.556 1.023 1.682 1.00 10.00 H new ATOM 0 HD2 HIS A 13 0.177 1.981 2.142 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.685 5.952 1.002 1.00 10.00 H new ATOM 0 HE2 HIS A 13 1.061 4.463 2.139 1.00 10.00 H new ATOM 209 N LYS A 14 -1.438 -1.295 0.216 1.00 10.00 N ATOM 210 CA LYS A 14 -0.446 -2.372 0.531 1.00 10.00 C ATOM 211 C LYS A 14 0.442 -2.631 -0.685 1.00 10.00 C ATOM 212 O LYS A 14 1.613 -2.927 -0.554 1.00 10.00 O ATOM 213 CB LYS A 14 -1.273 -3.620 0.868 1.00 10.00 C ATOM 214 CG LYS A 14 -2.094 -3.387 2.143 1.00 10.00 C ATOM 215 CD LYS A 14 -1.259 -2.617 3.172 1.00 10.00 C ATOM 216 CE LYS A 14 -2.000 -2.576 4.511 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.931 -2.654 5.548 1.00 10.00 N ATOM 0 H LYS A 14 -2.417 -1.578 0.269 1.00 10.00 H new ATOM 0 HA LYS A 14 0.207 -2.095 1.359 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.938 -3.859 0.038 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -0.613 -4.476 1.004 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -2.999 -2.828 1.905 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.410 -4.343 2.561 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.288 -3.095 3.297 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -1.072 -1.603 2.818 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.581 -1.660 4.612 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -2.698 -3.408 4.601 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -1.363 -2.631 6.494 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.398 -3.540 5.432 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -0.285 -1.846 5.443 1.00 10.00 H new ATOM 231 N GLN A 15 -0.107 -2.499 -1.865 1.00 10.00 N ATOM 232 CA GLN A 15 0.707 -2.712 -3.101 1.00 10.00 C ATOM 233 C GLN A 15 1.815 -1.657 -3.169 1.00 10.00 C ATOM 234 O GLN A 15 2.951 -1.954 -3.492 1.00 10.00 O ATOM 235 CB GLN A 15 -0.269 -2.548 -4.271 1.00 10.00 C ATOM 236 CG GLN A 15 -0.760 -3.924 -4.727 1.00 10.00 C ATOM 237 CD GLN A 15 -1.845 -3.753 -5.793 1.00 10.00 C ATOM 238 OE1 GLN A 15 -3.017 -3.894 -5.509 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.504 -3.454 -7.017 1.00 10.00 N ATOM 0 H GLN A 15 -1.084 -2.253 -2.027 1.00 10.00 H new ATOM 0 HA GLN A 15 1.185 -3.691 -3.121 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.115 -1.931 -3.968 1.00 10.00 H new ATOM 0 HB3 GLN A 15 0.221 -2.033 -5.097 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.071 -4.503 -5.129 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -1.155 -4.481 -3.877 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -0.520 -3.335 -7.258 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.222 -3.339 -7.733 1.00 10.00 H new ATOM 248 N ILE A 16 1.488 -0.431 -2.845 1.00 10.00 N ATOM 249 CA ILE A 16 2.511 0.661 -2.863 1.00 10.00 C ATOM 250 C ILE A 16 3.568 0.386 -1.788 1.00 10.00 C ATOM 251 O ILE A 16 4.752 0.555 -2.007 1.00 10.00 O ATOM 252 CB ILE A 16 1.737 1.950 -2.549 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.742 2.241 -3.680 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.711 3.126 -2.420 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.534 2.855 -3.098 1.00 10.00 C ATOM 0 H ILE A 16 0.551 -0.137 -2.567 1.00 10.00 H new ATOM 0 HA ILE A 16 3.029 0.734 -3.819 1.00 10.00 H new ATOM 0 HB ILE A 16 1.199 1.821 -1.610 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.188 2.923 -4.404 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.504 1.321 -4.214 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.155 4.036 -2.197 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.418 2.926 -1.615 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.254 3.253 -3.356 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.239 3.061 -3.903 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.984 2.158 -2.391 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.289 3.785 -2.584 1.00 10.00 H new ATOM 267 N ASN A 17 3.139 -0.051 -0.633 1.00 10.00 N ATOM 268 CA ASN A 17 4.099 -0.358 0.473 1.00 10.00 C ATOM 269 C ASN A 17 4.956 -1.574 0.104 1.00 10.00 C ATOM 270 O ASN A 17 6.143 -1.604 0.366 1.00 10.00 O ATOM 271 CB ASN A 17 3.226 -0.669 1.691 1.00 10.00 C ATOM 272 CG ASN A 17 3.761 0.088 2.910 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.934 0.009 3.221 1.00 10.00 O ATOM 274 ND2 ASN A 17 2.948 0.822 3.619 1.00 10.00 N ATOM 0 H ASN A 17 2.158 -0.210 -0.405 1.00 10.00 H new ATOM 0 HA ASN A 17 4.782 0.470 0.665 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.193 -0.380 1.495 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.225 -1.741 1.887 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.297 1.329 4.433 1.00 10.00 H new ATOM 0 HD22 ASN A 17 1.964 0.889 3.359 1.00 10.00 H new ATOM 281 N ARG A 18 4.363 -2.574 -0.509 1.00 10.00 N ATOM 282 CA ARG A 18 5.143 -3.788 -0.905 1.00 10.00 C ATOM 283 C ARG A 18 6.342 -3.375 -1.771 1.00 10.00 C ATOM 284 O ARG A 18 7.467 -3.753 -1.502 1.00 10.00 O ATOM 285 CB ARG A 18 4.163 -4.658 -1.705 1.00 10.00 C ATOM 286 CG ARG A 18 4.890 -5.881 -2.281 1.00 10.00 C ATOM 287 CD ARG A 18 5.676 -6.592 -1.172 1.00 10.00 C ATOM 288 NE ARG A 18 5.589 -8.042 -1.505 1.00 10.00 N ATOM 289 CZ ARG A 18 6.593 -8.642 -2.088 1.00 10.00 C ATOM 290 NH1 ARG A 18 7.647 -8.976 -1.392 1.00 10.00 N ATOM 291 NH2 ARG A 18 6.540 -8.904 -3.369 1.00 10.00 N ATOM 0 H ARG A 18 3.372 -2.600 -0.751 1.00 10.00 H new ATOM 0 HA ARG A 18 5.540 -4.327 -0.045 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.344 -4.982 -1.062 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.722 -4.074 -2.513 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.169 -6.567 -2.725 1.00 10.00 H new ATOM 0 HG3 ARG A 18 5.567 -5.571 -3.077 1.00 10.00 H new ATOM 0 HD2 ARG A 18 6.712 -6.255 -1.145 1.00 10.00 H new ATOM 0 HD3 ARG A 18 5.248 -6.386 -0.191 1.00 10.00 H new ATOM 0 HE ARG A 18 4.745 -8.567 -1.278 1.00 10.00 H new ATOM 0 HH11 ARG A 18 7.686 -8.768 -0.394 1.00 10.00 H new ATOM 0 HH12 ARG A 18 8.431 -9.444 -1.847 1.00 10.00 H new ATOM 0 HH21 ARG A 18 5.717 -8.640 -3.910 1.00 10.00 H new ATOM 0 HH22 ARG A 18 7.322 -9.372 -3.827 1.00 10.00 H new ATOM 305 N GLY A 19 6.109 -2.586 -2.792 1.00 10.00 N ATOM 306 CA GLY A 19 7.236 -2.128 -3.661 1.00 10.00 C ATOM 307 C GLY A 19 8.147 -1.204 -2.845 1.00 10.00 C ATOM 308 O GLY A 19 9.357 -1.279 -2.932 1.00 10.00 O ATOM 0 H GLY A 19 5.188 -2.240 -3.060 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.800 -2.985 -4.029 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.849 -1.602 -4.534 1.00 10.00 H new ATOM 312 N LEU A 20 7.565 -0.343 -2.043 1.00 10.00 N ATOM 313 CA LEU A 20 8.378 0.586 -1.198 1.00 10.00 C ATOM 314 C LEU A 20 9.326 -0.217 -0.297 1.00 10.00 C ATOM 315 O LEU A 20 10.470 0.148 -0.100 1.00 10.00 O ATOM 316 CB LEU A 20 7.347 1.361 -0.363 1.00 10.00 C ATOM 317 CG LEU A 20 8.045 2.148 0.753 1.00 10.00 C ATOM 318 CD1 LEU A 20 9.028 3.151 0.145 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.995 2.902 1.575 1.00 10.00 C ATOM 0 H LEU A 20 6.555 -0.245 -1.938 1.00 10.00 H new ATOM 0 HA LEU A 20 9.002 1.255 -1.790 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.790 2.044 -1.004 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.625 0.668 0.069 1.00 10.00 H new ATOM 0 HG LEU A 20 8.589 1.455 1.395 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.521 3.707 0.943 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.776 2.617 -0.441 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.488 3.844 -0.500 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.488 3.462 2.369 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.452 3.591 0.928 1.00 10.00 H new ATOM 0 HD23 LEU A 20 6.296 2.190 2.014 1.00 10.00 H new ATOM 331 N LYS A 21 8.851 -1.311 0.240 1.00 10.00 N ATOM 332 CA LYS A 21 9.708 -2.159 1.127 1.00 10.00 C ATOM 333 C LYS A 21 10.830 -2.815 0.317 1.00 10.00 C ATOM 334 O LYS A 21 11.953 -2.903 0.767 1.00 10.00 O ATOM 335 CB LYS A 21 8.769 -3.224 1.707 1.00 10.00 C ATOM 336 CG LYS A 21 8.490 -2.914 3.180 1.00 10.00 C ATOM 337 CD LYS A 21 7.637 -1.647 3.287 1.00 10.00 C ATOM 338 CE LYS A 21 8.102 -0.813 4.487 1.00 10.00 C ATOM 339 NZ LYS A 21 6.849 -0.342 5.146 1.00 10.00 N ATOM 0 H LYS A 21 7.901 -1.657 0.102 1.00 10.00 H new ATOM 0 HA LYS A 21 10.185 -1.572 1.912 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.835 -3.244 1.146 1.00 10.00 H new ATOM 0 HB3 LYS A 21 9.220 -4.212 1.612 1.00 10.00 H new ATOM 0 HG2 LYS A 21 7.973 -3.753 3.647 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.429 -2.779 3.717 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.720 -1.062 2.371 1.00 10.00 H new ATOM 0 HD3 LYS A 21 6.586 -1.913 3.401 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.706 -1.410 5.171 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.718 0.027 4.167 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.992 0.619 5.517 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 6.074 -0.333 4.452 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 6.606 -0.983 5.928 1.00 10.00 H new ATOM 353 N LYS A 22 10.530 -3.268 -0.873 1.00 10.00 N ATOM 354 CA LYS A 22 11.579 -3.918 -1.727 1.00 10.00 C ATOM 355 C LYS A 22 12.698 -2.920 -2.052 1.00 10.00 C ATOM 356 O LYS A 22 13.861 -3.274 -2.091 1.00 10.00 O ATOM 357 CB LYS A 22 10.846 -4.347 -3.005 1.00 10.00 C ATOM 358 CG LYS A 22 11.815 -5.078 -3.941 1.00 10.00 C ATOM 359 CD LYS A 22 12.074 -4.221 -5.184 1.00 10.00 C ATOM 360 CE LYS A 22 13.239 -4.813 -5.984 1.00 10.00 C ATOM 361 NZ LYS A 22 13.931 -3.641 -6.597 1.00 10.00 N ATOM 0 H LYS A 22 9.602 -3.217 -1.294 1.00 10.00 H new ATOM 0 HA LYS A 22 12.050 -4.764 -1.226 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.009 -4.998 -2.753 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.431 -3.473 -3.507 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.753 -5.280 -3.424 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.398 -6.042 -4.232 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.178 -4.181 -5.803 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.305 -3.197 -4.890 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.914 -5.375 -5.339 1.00 10.00 H new ATOM 0 HE3 LYS A 22 12.881 -5.503 -6.748 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 14.740 -3.971 -7.160 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 13.267 -3.129 -7.212 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 14.268 -3.005 -5.846 1.00 10.00 H new ATOM 375 N ILE A 23 12.352 -1.676 -2.272 1.00 10.00 N ATOM 376 CA ILE A 23 13.392 -0.642 -2.584 1.00 10.00 C ATOM 377 C ILE A 23 14.281 -0.413 -1.354 1.00 10.00 C ATOM 378 O ILE A 23 15.487 -0.287 -1.458 1.00 10.00 O ATOM 379 CB ILE A 23 12.605 0.629 -2.939 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.805 0.395 -4.226 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.572 1.797 -3.154 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.559 1.284 -4.224 1.00 10.00 C ATOM 0 H ILE A 23 11.393 -1.329 -2.249 1.00 10.00 H new ATOM 0 HA ILE A 23 14.049 -0.943 -3.400 1.00 10.00 H new ATOM 0 HB ILE A 23 11.925 0.866 -2.121 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.422 0.619 -5.096 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.516 -0.653 -4.301 1.00 10.00 H new ATOM 0 HG21 ILE A 23 13.008 2.695 -3.405 1.00 10.00 H new ATOM 0 HG22 ILE A 23 14.142 1.970 -2.241 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.256 1.558 -3.969 1.00 10.00 H new ATOM 0 HD11 ILE A 23 9.991 1.117 -5.139 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.938 1.039 -3.362 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.859 2.331 -4.169 1.00 10.00 H new ATOM 394 N VAL A 24 13.686 -0.379 -0.191 1.00 10.00 N ATOM 395 CA VAL A 24 14.479 -0.181 1.066 1.00 10.00 C ATOM 396 C VAL A 24 15.176 -1.494 1.446 1.00 10.00 C ATOM 397 O VAL A 24 16.262 -1.499 1.995 1.00 10.00 O ATOM 398 CB VAL A 24 13.446 0.225 2.129 1.00 10.00 C ATOM 399 CG1 VAL A 24 14.117 0.325 3.503 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.843 1.587 1.764 1.00 10.00 C ATOM 0 H VAL A 24 12.680 -0.480 -0.053 1.00 10.00 H new ATOM 0 HA VAL A 24 15.258 0.574 0.961 1.00 10.00 H new ATOM 0 HB VAL A 24 12.661 -0.530 2.165 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.377 0.613 4.249 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.545 -0.641 3.770 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.908 1.074 3.468 1.00 10.00 H new ATOM 0 HG21 VAL A 24 12.110 1.874 2.518 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.634 2.336 1.722 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.355 1.520 0.791 1.00 10.00 H new ATOM 410 N LEU A 25 14.555 -2.603 1.141 1.00 10.00 N ATOM 411 CA LEU A 25 15.156 -3.935 1.456 1.00 10.00 C ATOM 412 C LEU A 25 16.388 -4.183 0.572 1.00 10.00 C ATOM 413 O LEU A 25 17.350 -4.793 0.998 1.00 10.00 O ATOM 414 CB LEU A 25 14.041 -4.945 1.142 1.00 10.00 C ATOM 415 CG LEU A 25 14.593 -6.373 1.155 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.152 -6.701 2.541 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.467 -7.355 0.818 1.00 10.00 C ATOM 0 H LEU A 25 13.645 -2.644 0.681 1.00 10.00 H new ATOM 0 HA LEU A 25 15.496 -4.011 2.489 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.240 -4.852 1.876 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.607 -4.725 0.167 1.00 10.00 H new ATOM 0 HG LEU A 25 15.390 -6.457 0.416 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.543 -7.718 2.544 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.953 -6.003 2.785 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.358 -6.615 3.283 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.857 -8.373 0.826 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.672 -7.265 1.558 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.069 -7.127 -0.171 1.00 10.00 H new