USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 13 CYS SG : rot -160:sc= -0.221 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -0.902 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -4.52! C(o=-8.8!,f=-10!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -3.16! F(o=-10,f=-8.8!) USER MOD Set 2.1: A 14 ASN : amide:sc= -0.11 X(o=-0.13,f=0.024) USER MOD Set 2.2: A 30 LYS NZ :NH3+ 143:sc= -0.0244 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -116:sc= -0.842! (180deg=-2.78!) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00672 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.113 USER MOD Single : A 25 GLN : amide:sc= -0.0191 X(o=-0.019,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.096 -0.280 -5.405 1.00 0.00 N ATOM 82 CA LYS A 9 -10.463 0.955 -4.956 1.00 0.00 C ATOM 83 C LYS A 9 -9.896 1.736 -6.137 1.00 0.00 C ATOM 84 O LYS A 9 -8.980 1.287 -6.826 1.00 0.00 O ATOM 85 CB LYS A 9 -9.350 0.646 -3.953 1.00 0.00 C ATOM 86 CG LYS A 9 -9.842 0.499 -2.524 1.00 0.00 C ATOM 87 CD LYS A 9 -8.975 -0.466 -1.732 1.00 0.00 C ATOM 88 CE LYS A 9 -9.640 -0.869 -0.425 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.641 -1.252 0.611 1.00 0.00 N ATOM 0 HA LYS A 9 -11.222 1.567 -4.469 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.848 -0.274 -4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.606 1.442 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.842 1.474 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.873 0.144 -2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.778 -1.355 -2.331 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.011 -0.003 -1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.247 -0.042 -0.056 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.316 -1.705 -0.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.134 -1.520 1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.079 -2.058 0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.012 -0.446 0.801 1.00 0.00 H new ATOM 103 N PRO A 10 -10.451 2.933 -6.378 1.00 0.00 N ATOM 104 CA PRO A 10 -10.015 3.802 -7.474 1.00 0.00 C ATOM 105 C PRO A 10 -8.626 4.385 -7.234 1.00 0.00 C ATOM 106 O PRO A 10 -8.142 5.202 -8.017 1.00 0.00 O ATOM 107 CB PRO A 10 -11.067 4.914 -7.486 1.00 0.00 C ATOM 108 CG PRO A 10 -11.597 4.948 -6.094 1.00 0.00 C ATOM 109 CD PRO A 10 -11.548 3.530 -5.597 1.00 0.00 C ATOM 0 HA PRO A 10 -9.937 3.261 -8.417 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.628 5.872 -7.766 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.858 4.703 -8.206 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.996 5.603 -5.464 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.616 5.333 -6.074 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.349 3.486 -4.526 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.491 3.011 -5.768 1.00 0.00 H new ATOM 117 N TYR A 11 -7.991 3.959 -6.148 1.00 0.00 N ATOM 118 CA TYR A 11 -6.658 4.441 -5.804 1.00 0.00 C ATOM 119 C TYR A 11 -5.733 3.279 -5.455 1.00 0.00 C ATOM 120 O TYR A 11 -5.881 2.646 -4.410 1.00 0.00 O ATOM 121 CB TYR A 11 -6.734 5.418 -4.630 1.00 0.00 C ATOM 122 CG TYR A 11 -7.652 6.593 -4.879 1.00 0.00 C ATOM 123 CD1 TYR A 11 -9.014 6.502 -4.621 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.158 7.795 -5.371 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.857 7.573 -4.847 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.993 8.872 -5.598 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.342 8.755 -5.335 1.00 0.00 C ATOM 128 OH TYR A 11 -10.178 9.825 -5.561 1.00 0.00 O ATOM 0 H TYR A 11 -8.377 3.281 -5.491 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.250 4.958 -6.672 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.075 4.882 -3.744 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.733 5.790 -4.412 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.421 5.578 -4.237 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.103 7.889 -5.580 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.914 7.485 -4.642 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.592 9.800 -5.979 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.657 10.581 -5.904 1.00 0.00 H new ATOM 138 N SER A 12 -4.777 3.007 -6.338 1.00 0.00 N ATOM 139 CA SER A 12 -3.828 1.920 -6.126 1.00 0.00 C ATOM 140 C SER A 12 -2.399 2.388 -6.386 1.00 0.00 C ATOM 141 O SER A 12 -2.162 3.260 -7.222 1.00 0.00 O ATOM 142 CB SER A 12 -4.163 0.737 -7.036 1.00 0.00 C ATOM 143 OG SER A 12 -5.565 0.575 -7.166 1.00 0.00 O ATOM 0 H SER A 12 -4.639 3.524 -7.206 1.00 0.00 H new ATOM 0 HA SER A 12 -3.904 1.602 -5.086 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.719 0.893 -8.019 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.725 -0.174 -6.629 1.00 0.00 H new ATOM 0 HG SER A 12 -5.753 -0.186 -7.754 1.00 0.00 H new ATOM 149 N CYS A 13 -1.451 1.801 -5.664 1.00 0.00 N ATOM 150 CA CYS A 13 -0.045 2.157 -5.815 1.00 0.00 C ATOM 151 C CYS A 13 0.558 1.483 -7.044 1.00 0.00 C ATOM 152 O CYS A 13 0.006 0.516 -7.567 1.00 0.00 O ATOM 153 CB CYS A 13 0.741 1.757 -4.564 1.00 0.00 C ATOM 154 SG CYS A 13 2.546 1.938 -4.730 1.00 0.00 S ATOM 0 H CYS A 13 -1.630 1.077 -4.969 1.00 0.00 H new ATOM 0 HA CYS A 13 0.018 3.237 -5.947 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.401 2.364 -3.725 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.512 0.720 -4.320 1.00 0.00 H new ATOM 0 HG CYS A 13 3.140 1.208 -3.833 1.00 0.00 H new ATOM 159 N ASN A 14 1.694 2.001 -7.499 1.00 0.00 N ATOM 160 CA ASN A 14 2.372 1.450 -8.666 1.00 0.00 C ATOM 161 C ASN A 14 3.804 1.049 -8.325 1.00 0.00 C ATOM 162 O ASN A 14 4.360 0.128 -8.923 1.00 0.00 O ATOM 163 CB ASN A 14 2.374 2.467 -9.809 1.00 0.00 C ATOM 164 CG ASN A 14 1.025 3.137 -9.988 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.189 2.675 -10.766 1.00 0.00 O ATOM 166 ND2 ASN A 14 0.807 4.231 -9.268 1.00 0.00 N ATOM 0 H ASN A 14 2.164 2.802 -7.077 1.00 0.00 H new ATOM 0 HA ASN A 14 1.830 0.559 -8.982 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.131 3.227 -9.615 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.654 1.967 -10.736 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.082 4.725 -9.347 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.529 4.578 -8.636 1.00 0.00 H new ATOM 173 N GLU A 15 4.395 1.748 -7.360 1.00 0.00 N ATOM 174 CA GLU A 15 5.762 1.465 -6.940 1.00 0.00 C ATOM 175 C GLU A 15 5.861 0.080 -6.305 1.00 0.00 C ATOM 176 O GLU A 15 6.421 -0.846 -6.892 1.00 0.00 O ATOM 177 CB GLU A 15 6.245 2.527 -5.951 1.00 0.00 C ATOM 178 CG GLU A 15 5.919 3.949 -6.377 1.00 0.00 C ATOM 179 CD GLU A 15 7.064 4.612 -7.118 1.00 0.00 C ATOM 180 OE1 GLU A 15 8.158 4.738 -6.529 1.00 0.00 O ATOM 181 OE2 GLU A 15 6.865 5.006 -8.287 1.00 0.00 O ATOM 0 H GLU A 15 3.948 2.514 -6.855 1.00 0.00 H new ATOM 0 HA GLU A 15 6.398 1.486 -7.825 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.794 2.336 -4.977 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.324 2.432 -5.827 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.035 3.940 -7.015 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.670 4.540 -5.496 1.00 0.00 H new ATOM 188 N CYS A 16 5.312 -0.053 -5.102 1.00 0.00 N ATOM 189 CA CYS A 16 5.339 -1.322 -4.385 1.00 0.00 C ATOM 190 C CYS A 16 4.028 -2.081 -4.575 1.00 0.00 C ATOM 191 O CYS A 16 3.943 -3.274 -4.289 1.00 0.00 O ATOM 192 CB CYS A 16 5.592 -1.085 -2.895 1.00 0.00 C ATOM 193 SG CYS A 16 4.170 -0.378 -2.002 1.00 0.00 S ATOM 0 H CYS A 16 4.843 0.703 -4.603 1.00 0.00 H new ATOM 0 HA CYS A 16 6.151 -1.924 -4.793 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.866 -2.032 -2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.446 -0.416 -2.784 1.00 0.00 H new ATOM 0 HG CYS A 16 4.481 -0.215 -0.750 1.00 0.00 H new ATOM 198 N GLY A 17 3.009 -1.378 -5.061 1.00 0.00 N ATOM 199 CA GLY A 17 1.717 -2.002 -5.281 1.00 0.00 C ATOM 200 C GLY A 17 0.842 -1.974 -4.044 1.00 0.00 C ATOM 201 O GLY A 17 1.238 -2.456 -2.982 1.00 0.00 O ATOM 0 H GLY A 17 3.055 -0.389 -5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.205 -1.492 -6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.865 -3.035 -5.595 1.00 0.00 H new ATOM 205 N LYS A 18 -0.353 -1.408 -4.178 1.00 0.00 N ATOM 206 CA LYS A 18 -1.287 -1.318 -3.063 1.00 0.00 C ATOM 207 C LYS A 18 -2.622 -0.735 -3.517 1.00 0.00 C ATOM 208 O LYS A 18 -2.761 -0.293 -4.657 1.00 0.00 O ATOM 209 CB LYS A 18 -0.697 -0.458 -1.943 1.00 0.00 C ATOM 210 CG LYS A 18 -1.484 -0.525 -0.646 1.00 0.00 C ATOM 211 CD LYS A 18 -0.583 -0.335 0.563 1.00 0.00 C ATOM 212 CE LYS A 18 -1.330 -0.596 1.862 1.00 0.00 C ATOM 213 NZ LYS A 18 -2.268 0.511 2.195 1.00 0.00 N ATOM 0 H LYS A 18 -0.697 -1.004 -5.049 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.460 -2.326 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.328 -0.777 -1.753 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.652 0.578 -2.278 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.258 0.243 -0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.990 -1.488 -0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.271 -1.009 0.491 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.188 0.681 0.567 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.886 -1.530 1.780 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.614 -0.721 2.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.966 0.968 3.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.266 1.211 1.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.228 0.129 2.313 1.00 0.00 H new ATOM 227 N ALA A 19 -3.599 -0.735 -2.617 1.00 0.00 N ATOM 228 CA ALA A 19 -4.921 -0.202 -2.924 1.00 0.00 C ATOM 229 C ALA A 19 -5.389 0.764 -1.841 1.00 0.00 C ATOM 230 O ALA A 19 -4.924 0.708 -0.702 1.00 0.00 O ATOM 231 CB ALA A 19 -5.921 -1.336 -3.091 1.00 0.00 C ATOM 0 H ALA A 19 -3.500 -1.098 -1.669 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.854 0.350 -3.862 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.904 -0.924 -3.320 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.601 -1.986 -3.906 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.975 -1.912 -2.167 1.00 0.00 H new ATOM 237 N PHE A 20 -6.311 1.650 -2.202 1.00 0.00 N ATOM 238 CA PHE A 20 -6.841 2.629 -1.261 1.00 0.00 C ATOM 239 C PHE A 20 -8.204 3.140 -1.718 1.00 0.00 C ATOM 240 O PHE A 20 -8.433 3.358 -2.908 1.00 0.00 O ATOM 241 CB PHE A 20 -5.869 3.801 -1.111 1.00 0.00 C ATOM 242 CG PHE A 20 -4.543 3.409 -0.524 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.349 3.417 0.848 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.491 3.033 -1.343 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.130 3.057 1.391 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.270 2.672 -0.806 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.090 2.683 0.563 1.00 0.00 C ATOM 0 H PHE A 20 -6.707 1.710 -3.140 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.961 2.139 -0.295 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.705 4.254 -2.089 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.326 4.563 -0.480 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.159 3.708 1.500 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.627 3.022 -2.414 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.991 3.068 2.462 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.458 2.382 -1.456 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.137 2.400 0.986 1.00 0.00 H new ATOM 257 N THR A 21 -9.109 3.330 -0.762 1.00 0.00 N ATOM 258 CA THR A 21 -10.450 3.813 -1.064 1.00 0.00 C ATOM 259 C THR A 21 -10.440 5.305 -1.374 1.00 0.00 C ATOM 260 O THR A 21 -11.248 5.790 -2.167 1.00 0.00 O ATOM 261 CB THR A 21 -11.419 3.549 0.104 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.440 2.152 0.417 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.824 4.017 -0.242 1.00 0.00 C ATOM 0 H THR A 21 -8.937 3.156 0.228 1.00 0.00 H new ATOM 0 HA THR A 21 -10.793 3.265 -1.941 1.00 0.00 H new ATOM 0 HB THR A 21 -11.069 4.110 0.971 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.057 1.993 1.162 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.490 3.820 0.598 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.810 5.087 -0.451 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.180 3.480 -1.121 1.00 0.00 H new ATOM 271 N PHE A 22 -9.521 6.029 -0.744 1.00 0.00 N ATOM 272 CA PHE A 22 -9.406 7.468 -0.953 1.00 0.00 C ATOM 273 C PHE A 22 -8.000 7.840 -1.414 1.00 0.00 C ATOM 274 O PHE A 22 -7.057 7.064 -1.259 1.00 0.00 O ATOM 275 CB PHE A 22 -9.749 8.220 0.334 1.00 0.00 C ATOM 276 CG PHE A 22 -11.213 8.527 0.478 1.00 0.00 C ATOM 277 CD1 PHE A 22 -12.073 7.606 1.054 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.727 9.736 0.038 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.421 7.886 1.186 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.074 10.021 0.168 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.921 9.095 0.744 1.00 0.00 C ATOM 0 H PHE A 22 -8.845 5.643 -0.085 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.112 7.755 -1.732 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.425 7.627 1.189 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.186 9.153 0.361 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.687 6.660 1.403 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.068 10.464 -0.412 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.082 7.159 1.635 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.463 10.966 -0.180 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.973 9.316 0.849 1.00 0.00 H new ATOM 291 N LYS A 23 -7.867 9.035 -1.981 1.00 0.00 N ATOM 292 CA LYS A 23 -6.577 9.513 -2.464 1.00 0.00 C ATOM 293 C LYS A 23 -5.610 9.736 -1.306 1.00 0.00 C ATOM 294 O LYS A 23 -4.527 9.152 -1.268 1.00 0.00 O ATOM 295 CB LYS A 23 -6.754 10.813 -3.252 1.00 0.00 C ATOM 296 CG LYS A 23 -5.442 11.476 -3.634 1.00 0.00 C ATOM 297 CD LYS A 23 -5.570 12.260 -4.929 1.00 0.00 C ATOM 298 CE LYS A 23 -5.248 11.395 -6.138 1.00 0.00 C ATOM 299 NZ LYS A 23 -5.798 11.973 -7.395 1.00 0.00 N ATOM 0 H LYS A 23 -8.637 9.690 -2.117 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.159 8.751 -3.121 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.323 10.604 -4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.345 11.511 -2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.124 12.144 -2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.668 10.717 -3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.583 12.652 -5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.898 13.118 -4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.167 11.287 -6.230 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.656 10.395 -5.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.557 11.355 -8.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.832 12.052 -7.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.389 12.916 -7.551 1.00 0.00 H new ATOM 313 N SER A 24 -6.010 10.582 -0.362 1.00 0.00 N ATOM 314 CA SER A 24 -5.177 10.884 0.797 1.00 0.00 C ATOM 315 C SER A 24 -4.490 9.624 1.315 1.00 0.00 C ATOM 316 O SER A 24 -3.266 9.577 1.434 1.00 0.00 O ATOM 317 CB SER A 24 -6.021 11.511 1.908 1.00 0.00 C ATOM 318 OG SER A 24 -7.112 10.676 2.254 1.00 0.00 O ATOM 0 H SER A 24 -6.905 11.070 -0.377 1.00 0.00 H new ATOM 0 HA SER A 24 -4.410 11.594 0.488 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.400 11.685 2.786 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.392 12.483 1.582 1.00 0.00 H new ATOM 0 HG SER A 24 -7.634 11.099 2.967 1.00 0.00 H new ATOM 324 N GLN A 25 -5.288 8.605 1.620 1.00 0.00 N ATOM 325 CA GLN A 25 -4.757 7.345 2.126 1.00 0.00 C ATOM 326 C GLN A 25 -3.625 6.837 1.240 1.00 0.00 C ATOM 327 O GLN A 25 -2.661 6.243 1.726 1.00 0.00 O ATOM 328 CB GLN A 25 -5.867 6.296 2.207 1.00 0.00 C ATOM 329 CG GLN A 25 -7.012 6.691 3.127 1.00 0.00 C ATOM 330 CD GLN A 25 -7.856 5.505 3.550 1.00 0.00 C ATOM 331 OE1 GLN A 25 -8.147 5.327 4.733 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.255 4.687 2.584 1.00 0.00 N ATOM 0 H GLN A 25 -6.303 8.628 1.525 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.360 7.522 3.126 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.261 6.118 1.206 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.441 5.355 2.554 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.609 7.180 4.014 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.645 7.420 2.621 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.990 4.873 1.617 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.826 3.872 2.809 1.00 0.00 H new ATOM 341 N LEU A 26 -3.747 7.072 -0.062 1.00 0.00 N ATOM 342 CA LEU A 26 -2.734 6.638 -1.016 1.00 0.00 C ATOM 343 C LEU A 26 -1.516 7.555 -0.973 1.00 0.00 C ATOM 344 O LEU A 26 -0.380 7.102 -1.113 1.00 0.00 O ATOM 345 CB LEU A 26 -3.316 6.611 -2.431 1.00 0.00 C ATOM 346 CG LEU A 26 -2.313 6.395 -3.565 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.663 5.026 -3.450 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.995 6.552 -4.917 1.00 0.00 C ATOM 0 H LEU A 26 -4.538 7.561 -0.481 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.418 5.632 -0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.065 5.820 -2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.835 7.553 -2.607 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.533 7.152 -3.483 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.953 4.891 -4.266 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.140 4.951 -2.497 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.430 4.253 -3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.266 6.395 -5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.796 5.818 -5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.412 7.556 -5.000 1.00 0.00 H new ATOM 360 N ILE A 27 -1.761 8.846 -0.777 1.00 0.00 N ATOM 361 CA ILE A 27 -0.684 9.827 -0.712 1.00 0.00 C ATOM 362 C ILE A 27 0.262 9.527 0.446 1.00 0.00 C ATOM 363 O ILE A 27 1.482 9.627 0.307 1.00 0.00 O ATOM 364 CB ILE A 27 -1.233 11.257 -0.554 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.388 11.493 -1.530 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.127 12.277 -0.778 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.105 11.001 -2.932 1.00 0.00 C ATOM 0 H ILE A 27 -2.696 9.237 -0.660 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.138 9.759 -1.653 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.610 11.376 0.462 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.280 10.994 -1.152 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.610 12.559 -1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.531 13.283 -0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.667 12.119 -0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.277 12.161 -1.784 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.967 11.201 -3.569 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.232 11.518 -3.330 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.912 9.928 -2.909 1.00 0.00 H new ATOM 379 N VAL A 28 -0.308 9.158 1.589 1.00 0.00 N ATOM 380 CA VAL A 28 0.485 8.841 2.771 1.00 0.00 C ATOM 381 C VAL A 28 1.338 7.598 2.543 1.00 0.00 C ATOM 382 O VAL A 28 2.507 7.555 2.929 1.00 0.00 O ATOM 383 CB VAL A 28 -0.411 8.617 4.004 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.437 8.390 5.246 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.353 9.795 4.199 1.00 0.00 C ATOM 0 H VAL A 28 -1.316 9.071 1.721 1.00 0.00 H new ATOM 0 HA VAL A 28 1.136 9.696 2.955 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.013 7.724 3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.213 8.234 6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.066 7.511 5.102 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.067 9.262 5.421 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.978 9.620 5.074 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.772 10.705 4.345 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.985 9.905 3.318 1.00 0.00 H new ATOM 395 N HIS A 29 0.746 6.588 1.914 1.00 0.00 N ATOM 396 CA HIS A 29 1.453 5.343 1.633 1.00 0.00 C ATOM 397 C HIS A 29 2.502 5.548 0.544 1.00 0.00 C ATOM 398 O HIS A 29 3.536 4.880 0.530 1.00 0.00 O ATOM 399 CB HIS A 29 0.465 4.256 1.208 1.00 0.00 C ATOM 400 CG HIS A 29 1.083 3.179 0.371 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.622 2.028 0.905 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.245 3.083 -0.969 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.090 1.270 -0.071 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.873 1.887 -1.219 1.00 0.00 N ATOM 0 H HIS A 29 -0.221 6.607 1.589 1.00 0.00 H new ATOM 0 HA HIS A 29 1.959 5.027 2.545 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.027 3.806 2.099 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.350 4.716 0.650 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.938 3.811 -1.705 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.569 0.309 0.049 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.130 1.533 -2.141 1.00 0.00 H new ATOM 412 N LYS A 30 2.228 6.474 -0.368 1.00 0.00 N ATOM 413 CA LYS A 30 3.147 6.768 -1.461 1.00 0.00 C ATOM 414 C LYS A 30 4.402 7.464 -0.945 1.00 0.00 C ATOM 415 O LYS A 30 5.462 7.396 -1.566 1.00 0.00 O ATOM 416 CB LYS A 30 2.461 7.644 -2.511 1.00 0.00 C ATOM 417 CG LYS A 30 1.590 6.863 -3.481 1.00 0.00 C ATOM 418 CD LYS A 30 1.359 7.635 -4.768 1.00 0.00 C ATOM 419 CE LYS A 30 0.686 6.770 -5.824 1.00 0.00 C ATOM 420 NZ LYS A 30 1.657 5.868 -6.503 1.00 0.00 N ATOM 0 H LYS A 30 1.376 7.035 -0.372 1.00 0.00 H new ATOM 0 HA LYS A 30 3.439 5.823 -1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.848 8.390 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.222 8.185 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.063 5.908 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.631 6.640 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.740 8.509 -4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.312 8.002 -5.150 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.099 6.174 -5.359 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.205 7.409 -6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.203 4.953 -6.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.964 6.299 -7.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.483 5.721 -5.888 1.00 0.00 H new ATOM 434 N GLY A 31 4.275 8.132 0.198 1.00 0.00 N ATOM 435 CA GLY A 31 5.407 8.830 0.779 1.00 0.00 C ATOM 436 C GLY A 31 6.573 7.904 1.067 1.00 0.00 C ATOM 437 O GLY A 31 7.733 8.294 0.930 1.00 0.00 O ATOM 0 H GLY A 31 3.409 8.202 0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.732 9.618 0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.095 9.315 1.704 1.00 0.00 H new ATOM 441 N VAL A 32 6.265 6.675 1.469 1.00 0.00 N ATOM 442 CA VAL A 32 7.296 5.692 1.778 1.00 0.00 C ATOM 443 C VAL A 32 8.276 5.540 0.620 1.00 0.00 C ATOM 444 O VAL A 32 9.434 5.171 0.817 1.00 0.00 O ATOM 445 CB VAL A 32 6.682 4.317 2.100 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.485 4.470 3.027 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.286 3.598 0.819 1.00 0.00 C ATOM 0 H VAL A 32 5.310 6.337 1.588 1.00 0.00 H new ATOM 0 HA VAL A 32 7.829 6.058 2.655 1.00 0.00 H new ATOM 0 HB VAL A 32 7.432 3.714 2.612 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.064 3.488 3.243 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.803 4.941 3.957 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.729 5.090 2.546 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.854 2.628 1.065 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.552 4.196 0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.168 3.455 0.195 1.00 0.00 H new ATOM 457 N HIS A 33 7.804 5.827 -0.589 1.00 0.00 N ATOM 458 CA HIS A 33 8.639 5.724 -1.780 1.00 0.00 C ATOM 459 C HIS A 33 9.265 7.072 -2.123 1.00 0.00 C ATOM 460 O HIS A 33 10.471 7.167 -2.357 1.00 0.00 O ATOM 461 CB HIS A 33 7.815 5.215 -2.964 1.00 0.00 C ATOM 462 CG HIS A 33 6.864 4.116 -2.603 1.00 0.00 C ATOM 463 ND1 HIS A 33 5.513 4.058 -2.664 1.00 0.00 N flip ATOM 464 CD2 HIS A 33 7.276 2.895 -2.111 1.00 0.00 C flip ATOM 465 CE1 HIS A 33 5.137 2.816 -2.213 1.00 0.00 C flip ATOM 466 NE2 HIS A 33 6.220 2.134 -1.886 1.00 0.00 N flip ATOM 0 H HIS A 33 6.848 6.133 -0.770 1.00 0.00 H new ATOM 0 HA HIS A 33 9.439 5.014 -1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.252 6.046 -3.389 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.492 4.858 -3.741 1.00 0.00 H new ATOM 0 HD2 HIS A 33 8.302 2.606 -1.937 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.122 2.456 -2.138 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.238 1.181 -1.522 1.00 0.00 H new