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 120:sc= -0.0463! USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.44 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.96 K(o=-9.7,f=-14!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -5.23 X(o=-9.7,f=-9.3!) USER MOD Set 2.1: A 14 ASN : amide:sc= -0.356 X(o=-0.36,f=0.056) USER MOD Set 2.2: A 30 LYS NZ :NH3+ -178:sc= 0 (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+ -112:sc= 1.77 (180deg=-0.241) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.584) USER MOD Single : A 24 SER OG : rot 180:sc= -0.131 USER MOD Single : A 25 GLN : amide:sc= -0.0273 X(o=-0.027,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.009 -0.511 -5.326 1.00 0.00 N ATOM 82 CA LYS A 9 -10.407 0.754 -4.920 1.00 0.00 C ATOM 83 C LYS A 9 -9.879 1.518 -6.130 1.00 0.00 C ATOM 84 O LYS A 9 -8.963 1.073 -6.823 1.00 0.00 O ATOM 85 CB LYS A 9 -9.272 0.506 -3.924 1.00 0.00 C ATOM 86 CG LYS A 9 -9.736 0.431 -2.480 1.00 0.00 C ATOM 87 CD LYS A 9 -8.791 -0.406 -1.633 1.00 0.00 C ATOM 88 CE LYS A 9 -9.338 -0.617 -0.230 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.310 -1.181 0.687 1.00 0.00 N ATOM 0 HA LYS A 9 -11.178 1.357 -4.440 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.769 -0.425 -4.184 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.535 1.304 -4.019 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.803 1.437 -2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.738 0.003 -2.441 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.631 -1.372 -2.111 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.820 0.086 -1.576 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.696 0.333 0.167 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.195 -1.289 -0.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.722 -1.310 1.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.986 -2.099 0.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.503 -0.528 0.747 1.00 0.00 H new ATOM 103 N PRO A 10 -10.466 2.695 -6.390 1.00 0.00 N ATOM 104 CA PRO A 10 -10.068 3.546 -7.515 1.00 0.00 C ATOM 105 C PRO A 10 -8.690 4.167 -7.314 1.00 0.00 C ATOM 106 O PRO A 10 -8.238 4.975 -8.126 1.00 0.00 O ATOM 107 CB PRO A 10 -11.146 4.633 -7.536 1.00 0.00 C ATOM 108 CG PRO A 10 -11.653 4.691 -6.137 1.00 0.00 C ATOM 109 CD PRO A 10 -11.563 3.287 -5.606 1.00 0.00 C ATOM 0 HA PRO A 10 -9.993 2.983 -8.445 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.734 5.593 -7.848 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.944 4.386 -8.236 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.057 5.375 -5.534 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.680 5.054 -6.109 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.346 3.275 -4.538 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.497 2.743 -5.748 1.00 0.00 H new ATOM 117 N TYR A 11 -8.027 3.784 -6.229 1.00 0.00 N ATOM 118 CA TYR A 11 -6.700 4.305 -5.920 1.00 0.00 C ATOM 119 C TYR A 11 -5.748 3.177 -5.534 1.00 0.00 C ATOM 120 O TYR A 11 -5.863 2.595 -4.455 1.00 0.00 O ATOM 121 CB TYR A 11 -6.782 5.329 -4.787 1.00 0.00 C ATOM 122 CG TYR A 11 -7.750 6.458 -5.060 1.00 0.00 C ATOM 123 CD1 TYR A 11 -9.094 6.343 -4.728 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.319 7.641 -5.649 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.981 7.372 -4.976 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.199 8.675 -5.900 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.529 8.536 -5.562 1.00 0.00 C ATOM 128 OH TYR A 11 -10.410 9.564 -5.810 1.00 0.00 O ATOM 0 H TYR A 11 -8.386 3.115 -5.548 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.312 4.793 -6.814 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.079 4.821 -3.870 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.790 5.746 -4.613 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.451 5.433 -4.268 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.278 7.753 -5.915 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -11.023 7.266 -4.713 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.848 9.588 -6.358 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.932 10.312 -6.225 1.00 0.00 H new ATOM 138 N SER A 12 -4.808 2.874 -6.423 1.00 0.00 N ATOM 139 CA SER A 12 -3.838 1.813 -6.178 1.00 0.00 C ATOM 140 C SER A 12 -2.414 2.322 -6.386 1.00 0.00 C ATOM 141 O SER A 12 -2.170 3.197 -7.217 1.00 0.00 O ATOM 142 CB SER A 12 -4.106 0.624 -7.101 1.00 0.00 C ATOM 143 OG SER A 12 -5.483 0.529 -7.423 1.00 0.00 O ATOM 0 H SER A 12 -4.697 3.348 -7.319 1.00 0.00 H new ATOM 0 HA SER A 12 -3.943 1.490 -5.142 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.522 0.730 -8.015 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.778 -0.296 -6.618 1.00 0.00 H new ATOM 0 HG SER A 12 -5.628 -0.238 -8.016 1.00 0.00 H new ATOM 149 N CYS A 13 -1.477 1.766 -5.625 1.00 0.00 N ATOM 150 CA CYS A 13 -0.078 2.162 -5.724 1.00 0.00 C ATOM 151 C CYS A 13 0.583 1.526 -6.944 1.00 0.00 C ATOM 152 O CYS A 13 0.073 0.556 -7.503 1.00 0.00 O ATOM 153 CB CYS A 13 0.678 1.761 -4.455 1.00 0.00 C ATOM 154 SG CYS A 13 2.486 1.944 -4.577 1.00 0.00 S ATOM 0 H CYS A 13 -1.662 1.040 -4.933 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.040 3.246 -5.835 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.318 2.367 -3.624 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.444 0.723 -4.218 1.00 0.00 H new ATOM 0 HG CYS A 13 2.899 2.781 -3.672 1.00 0.00 H new ATOM 159 N ASN A 14 1.720 2.080 -7.350 1.00 0.00 N ATOM 160 CA ASN A 14 2.450 1.568 -8.504 1.00 0.00 C ATOM 161 C ASN A 14 3.866 1.155 -8.112 1.00 0.00 C ATOM 162 O ASN A 14 4.421 0.207 -8.665 1.00 0.00 O ATOM 163 CB ASN A 14 2.503 2.623 -9.611 1.00 0.00 C ATOM 164 CG ASN A 14 1.173 3.327 -9.801 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.408 2.997 -10.707 1.00 0.00 O ATOM 166 ND2 ASN A 14 0.892 4.303 -8.946 1.00 0.00 N ATOM 0 H ASN A 14 2.156 2.883 -6.897 1.00 0.00 H new ATOM 0 HA ASN A 14 1.923 0.689 -8.875 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.270 3.359 -9.371 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.798 2.149 -10.547 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.012 4.813 -9.025 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.556 4.543 -8.210 1.00 0.00 H new ATOM 173 N GLU A 15 4.443 1.875 -7.155 1.00 0.00 N ATOM 174 CA GLU A 15 5.794 1.583 -6.690 1.00 0.00 C ATOM 175 C GLU A 15 5.892 0.154 -6.165 1.00 0.00 C ATOM 176 O GLU A 15 6.482 -0.716 -6.807 1.00 0.00 O ATOM 177 CB GLU A 15 6.204 2.569 -5.594 1.00 0.00 C ATOM 178 CG GLU A 15 5.934 4.022 -5.950 1.00 0.00 C ATOM 179 CD GLU A 15 7.146 4.710 -6.548 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.688 4.194 -7.548 1.00 0.00 O ATOM 181 OE2 GLU A 15 7.553 5.764 -6.016 1.00 0.00 O ATOM 0 H GLU A 15 3.997 2.664 -6.687 1.00 0.00 H new ATOM 0 HA GLU A 15 6.472 1.688 -7.537 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.669 2.323 -4.677 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.267 2.446 -5.386 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.107 4.071 -6.658 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.620 4.559 -5.055 1.00 0.00 H new ATOM 188 N CYS A 16 5.310 -0.082 -4.994 1.00 0.00 N ATOM 189 CA CYS A 16 5.331 -1.405 -4.382 1.00 0.00 C ATOM 190 C CYS A 16 4.019 -2.141 -4.632 1.00 0.00 C ATOM 191 O CYS A 16 3.945 -3.362 -4.499 1.00 0.00 O ATOM 192 CB CYS A 16 5.585 -1.289 -2.877 1.00 0.00 C ATOM 193 SG CYS A 16 4.251 -0.451 -1.961 1.00 0.00 S ATOM 0 H CYS A 16 4.818 0.626 -4.450 1.00 0.00 H new ATOM 0 HA CYS A 16 6.140 -1.976 -4.838 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.723 -2.288 -2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.517 -0.747 -2.717 1.00 0.00 H new ATOM 0 HG CYS A 16 4.556 -0.402 -0.698 1.00 0.00 H new ATOM 198 N GLY A 17 2.984 -1.389 -4.996 1.00 0.00 N ATOM 199 CA GLY A 17 1.688 -1.988 -5.259 1.00 0.00 C ATOM 200 C GLY A 17 0.795 -1.999 -4.035 1.00 0.00 C ATOM 201 O GLY A 17 1.178 -2.511 -2.982 1.00 0.00 O ATOM 0 H GLY A 17 3.020 -0.376 -5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.194 -1.439 -6.061 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.828 -3.010 -5.612 1.00 0.00 H new ATOM 205 N LYS A 18 -0.398 -1.432 -4.170 1.00 0.00 N ATOM 206 CA LYS A 18 -1.350 -1.377 -3.066 1.00 0.00 C ATOM 207 C LYS A 18 -2.678 -0.783 -3.522 1.00 0.00 C ATOM 208 O LYS A 18 -2.805 -0.318 -4.654 1.00 0.00 O ATOM 209 CB LYS A 18 -0.778 -0.550 -1.913 1.00 0.00 C ATOM 210 CG LYS A 18 -1.575 -0.668 -0.625 1.00 0.00 C ATOM 211 CD LYS A 18 -0.684 -0.523 0.597 1.00 0.00 C ATOM 212 CE LYS A 18 -1.424 -0.896 1.873 1.00 0.00 C ATOM 213 NZ LYS A 18 -2.252 0.231 2.384 1.00 0.00 N ATOM 0 H LYS A 18 -0.730 -1.003 -5.034 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.527 -2.396 -2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.248 -0.865 -1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.740 0.497 -2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.350 0.098 -0.604 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.080 -1.633 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.195 -1.158 0.486 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.327 0.504 0.669 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.063 -1.759 1.683 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.705 -1.193 2.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.851 0.578 3.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.259 1.001 1.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.225 -0.099 2.546 1.00 0.00 H new ATOM 227 N ALA A 19 -3.665 -0.800 -2.632 1.00 0.00 N ATOM 228 CA ALA A 19 -4.983 -0.260 -2.942 1.00 0.00 C ATOM 229 C ALA A 19 -5.429 0.742 -1.882 1.00 0.00 C ATOM 230 O ALA A 19 -4.956 0.710 -0.746 1.00 0.00 O ATOM 231 CB ALA A 19 -5.999 -1.385 -3.068 1.00 0.00 C ATOM 0 H ALA A 19 -3.577 -1.182 -1.690 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.918 0.264 -3.896 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.978 -0.966 -3.300 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.695 -2.062 -3.867 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.052 -1.934 -2.128 1.00 0.00 H new ATOM 237 N PHE A 20 -6.342 1.630 -2.261 1.00 0.00 N ATOM 238 CA PHE A 20 -6.851 2.642 -1.342 1.00 0.00 C ATOM 239 C PHE A 20 -8.212 3.158 -1.802 1.00 0.00 C ATOM 240 O PHE A 20 -8.467 3.293 -2.999 1.00 0.00 O ATOM 241 CB PHE A 20 -5.863 3.805 -1.233 1.00 0.00 C ATOM 242 CG PHE A 20 -4.520 3.401 -0.692 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.282 3.393 0.672 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.497 3.030 -1.550 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.048 3.023 1.172 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.261 2.658 -1.056 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.036 2.654 0.307 1.00 0.00 C ATOM 0 H PHE A 20 -6.744 1.670 -3.197 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.969 2.181 -0.361 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.730 4.252 -2.218 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.289 4.574 -0.589 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.070 3.679 1.353 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.667 3.032 -2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.875 3.022 2.238 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.472 2.371 -1.735 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.071 2.363 0.695 1.00 0.00 H new ATOM 257 N THR A 21 -9.084 3.446 -0.840 1.00 0.00 N ATOM 258 CA THR A 21 -10.419 3.945 -1.144 1.00 0.00 C ATOM 259 C THR A 21 -10.393 5.442 -1.434 1.00 0.00 C ATOM 260 O THR A 21 -11.147 5.935 -2.274 1.00 0.00 O ATOM 261 CB THR A 21 -11.397 3.675 0.014 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.372 2.287 0.363 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.813 4.081 -0.367 1.00 0.00 C ATOM 0 H THR A 21 -8.889 3.342 0.156 1.00 0.00 H new ATOM 0 HA THR A 21 -10.762 3.411 -2.031 1.00 0.00 H new ATOM 0 HB THR A 21 -11.083 4.271 0.871 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.995 2.124 1.101 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.486 3.881 0.467 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.835 5.145 -0.604 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.134 3.509 -1.237 1.00 0.00 H new ATOM 271 N PHE A 22 -9.521 6.160 -0.735 1.00 0.00 N ATOM 272 CA PHE A 22 -9.398 7.602 -0.917 1.00 0.00 C ATOM 273 C PHE A 22 -7.968 7.982 -1.293 1.00 0.00 C ATOM 274 O PHE A 22 -7.012 7.312 -0.902 1.00 0.00 O ATOM 275 CB PHE A 22 -9.814 8.336 0.359 1.00 0.00 C ATOM 276 CG PHE A 22 -11.288 8.619 0.434 1.00 0.00 C ATOM 277 CD1 PHE A 22 -11.880 9.513 -0.443 1.00 0.00 C ATOM 278 CD2 PHE A 22 -12.080 7.991 1.381 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.236 9.776 -0.377 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.436 8.249 1.452 1.00 0.00 C ATOM 281 CZ PHE A 22 -14.014 9.143 0.573 1.00 0.00 C ATOM 0 H PHE A 22 -8.889 5.767 -0.037 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.060 7.899 -1.730 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.522 7.740 1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.268 9.277 0.422 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.275 10.010 -1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.633 7.292 2.072 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.686 10.475 -1.067 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -14.043 7.752 2.194 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.073 9.347 0.628 1.00 0.00 H new ATOM 291 N LYS A 23 -7.830 9.062 -2.054 1.00 0.00 N ATOM 292 CA LYS A 23 -6.519 9.534 -2.483 1.00 0.00 C ATOM 293 C LYS A 23 -5.584 9.700 -1.290 1.00 0.00 C ATOM 294 O LYS A 23 -4.544 9.046 -1.209 1.00 0.00 O ATOM 295 CB LYS A 23 -6.652 10.863 -3.230 1.00 0.00 C ATOM 296 CG LYS A 23 -5.374 11.301 -3.925 1.00 0.00 C ATOM 297 CD LYS A 23 -5.317 10.795 -5.356 1.00 0.00 C ATOM 298 CE LYS A 23 -4.540 11.747 -6.253 1.00 0.00 C ATOM 299 NZ LYS A 23 -3.080 11.451 -6.243 1.00 0.00 N ATOM 0 H LYS A 23 -8.611 9.628 -2.387 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.093 8.788 -3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.447 10.776 -3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.956 11.637 -2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.310 12.389 -3.920 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.512 10.929 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.849 9.811 -5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.330 10.675 -5.741 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.918 11.675 -7.273 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.705 12.773 -5.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.663 11.731 -7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.623 11.983 -5.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.933 10.432 -6.093 1.00 0.00 H new ATOM 313 N SER A 24 -5.960 10.579 -0.366 1.00 0.00 N ATOM 314 CA SER A 24 -5.153 10.832 0.821 1.00 0.00 C ATOM 315 C SER A 24 -4.453 9.558 1.284 1.00 0.00 C ATOM 316 O SER A 24 -3.225 9.500 1.346 1.00 0.00 O ATOM 317 CB SER A 24 -6.027 11.386 1.949 1.00 0.00 C ATOM 318 OG SER A 24 -7.109 10.516 2.230 1.00 0.00 O ATOM 0 H SER A 24 -6.818 11.128 -0.417 1.00 0.00 H new ATOM 0 HA SER A 24 -4.393 11.570 0.563 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.424 11.523 2.847 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.409 12.368 1.669 1.00 0.00 H new ATOM 0 HG SER A 24 -7.651 10.892 2.955 1.00 0.00 H new ATOM 324 N GLN A 25 -5.244 8.540 1.608 1.00 0.00 N ATOM 325 CA GLN A 25 -4.700 7.267 2.067 1.00 0.00 C ATOM 326 C GLN A 25 -3.565 6.802 1.161 1.00 0.00 C ATOM 327 O GLN A 25 -2.553 6.282 1.633 1.00 0.00 O ATOM 328 CB GLN A 25 -5.800 6.205 2.111 1.00 0.00 C ATOM 329 CG GLN A 25 -6.985 6.593 2.981 1.00 0.00 C ATOM 330 CD GLN A 25 -7.852 5.405 3.349 1.00 0.00 C ATOM 331 OE1 GLN A 25 -8.165 5.189 4.521 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.245 4.626 2.348 1.00 0.00 N ATOM 0 H GLN A 25 -6.262 8.572 1.561 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.303 7.411 3.072 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.151 6.015 1.097 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.378 5.271 2.482 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.622 7.069 3.892 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.591 7.331 2.455 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.962 4.842 1.392 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.830 3.811 2.535 1.00 0.00 H new ATOM 341 N LEU A 26 -3.739 6.992 -0.142 1.00 0.00 N ATOM 342 CA LEU A 26 -2.728 6.592 -1.116 1.00 0.00 C ATOM 343 C LEU A 26 -1.517 7.517 -1.055 1.00 0.00 C ATOM 344 O LEU A 26 -0.398 7.113 -1.373 1.00 0.00 O ATOM 345 CB LEU A 26 -3.320 6.599 -2.526 1.00 0.00 C ATOM 346 CG LEU A 26 -2.327 6.399 -3.672 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.567 5.093 -3.497 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.046 6.424 -5.012 1.00 0.00 C ATOM 0 H LEU A 26 -4.570 7.420 -0.549 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.402 5.581 -0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.075 5.815 -2.585 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.833 7.548 -2.678 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.609 7.219 -3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.865 4.967 -4.321 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.020 5.114 -2.555 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.271 4.261 -3.490 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.323 6.280 -5.815 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.786 5.625 -5.043 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.544 7.385 -5.140 1.00 0.00 H new ATOM 360 N ILE A 27 -1.748 8.759 -0.643 1.00 0.00 N ATOM 361 CA ILE A 27 -0.675 9.740 -0.537 1.00 0.00 C ATOM 362 C ILE A 27 0.270 9.399 0.609 1.00 0.00 C ATOM 363 O ILE A 27 1.491 9.447 0.457 1.00 0.00 O ATOM 364 CB ILE A 27 -1.230 11.161 -0.325 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.373 11.437 -1.305 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.124 12.192 -0.489 1.00 0.00 C ATOM 367 CD1 ILE A 27 -1.998 11.205 -2.751 1.00 0.00 C ATOM 0 H ILE A 27 -2.668 9.110 -0.377 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.126 9.710 -1.478 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.621 11.235 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.220 10.800 -1.051 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.703 12.469 -1.185 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.532 13.191 -0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.660 12.004 0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.294 12.121 -1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.856 11.420 -3.388 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.171 11.861 -3.022 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.697 10.166 -2.887 1.00 0.00 H new ATOM 379 N VAL A 28 -0.302 9.054 1.758 1.00 0.00 N ATOM 380 CA VAL A 28 0.489 8.702 2.931 1.00 0.00 C ATOM 381 C VAL A 28 1.353 7.474 2.663 1.00 0.00 C ATOM 382 O VAL A 28 2.498 7.397 3.110 1.00 0.00 O ATOM 383 CB VAL A 28 -0.408 8.428 4.152 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.438 8.136 5.382 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.339 9.605 4.403 1.00 0.00 C ATOM 0 H VAL A 28 -1.311 9.011 1.902 1.00 0.00 H new ATOM 0 HA VAL A 28 1.132 9.555 3.146 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.018 7.549 3.943 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.214 7.945 6.235 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.059 7.260 5.197 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.075 8.994 5.597 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.966 9.395 5.269 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.749 10.502 4.591 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.970 9.763 3.528 1.00 0.00 H new ATOM 395 N HIS A 29 0.796 6.514 1.931 1.00 0.00 N ATOM 396 CA HIS A 29 1.516 5.289 1.602 1.00 0.00 C ATOM 397 C HIS A 29 2.542 5.541 0.501 1.00 0.00 C ATOM 398 O HIS A 29 3.619 4.945 0.494 1.00 0.00 O ATOM 399 CB HIS A 29 0.536 4.200 1.163 1.00 0.00 C ATOM 400 CG HIS A 29 1.162 3.140 0.310 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.606 1.934 0.812 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.417 3.109 -1.019 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.107 1.209 -0.172 1.00 0.00 C ATOM 404 NE2 HIS A 29 2.004 1.898 -1.293 1.00 0.00 N ATOM 0 H HIS A 29 -0.151 6.561 1.555 1.00 0.00 H new ATOM 0 HA HIS A 29 2.043 4.955 2.495 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.103 3.734 2.048 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.284 4.661 0.612 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.199 3.891 -1.731 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.529 0.220 -0.076 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.311 1.582 -2.213 1.00 0.00 H new ATOM 412 N LYS A 30 2.200 6.427 -0.429 1.00 0.00 N ATOM 413 CA LYS A 30 3.091 6.758 -1.534 1.00 0.00 C ATOM 414 C LYS A 30 4.325 7.502 -1.034 1.00 0.00 C ATOM 415 O LYS A 30 5.359 7.527 -1.700 1.00 0.00 O ATOM 416 CB LYS A 30 2.355 7.609 -2.572 1.00 0.00 C ATOM 417 CG LYS A 30 1.614 6.790 -3.614 1.00 0.00 C ATOM 418 CD LYS A 30 1.415 7.573 -4.901 1.00 0.00 C ATOM 419 CE LYS A 30 0.675 6.752 -5.945 1.00 0.00 C ATOM 420 NZ LYS A 30 1.002 7.190 -7.330 1.00 0.00 N ATOM 0 H LYS A 30 1.312 6.928 -0.439 1.00 0.00 H new ATOM 0 HA LYS A 30 3.414 5.827 -1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.645 8.258 -2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.074 8.256 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.172 5.878 -3.825 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.645 6.487 -3.218 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.856 8.485 -4.690 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.384 7.878 -5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.931 5.699 -5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.399 6.839 -5.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.452 6.628 -8.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.766 8.197 -7.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.017 7.051 -7.507 1.00 0.00 H new ATOM 434 N GLY A 31 4.209 8.108 0.144 1.00 0.00 N ATOM 435 CA GLY A 31 5.323 8.843 0.713 1.00 0.00 C ATOM 436 C GLY A 31 6.533 7.964 0.959 1.00 0.00 C ATOM 437 O GLY A 31 7.671 8.396 0.777 1.00 0.00 O ATOM 0 H GLY A 31 3.363 8.103 0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.599 9.656 0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.011 9.298 1.653 1.00 0.00 H new ATOM 441 N VAL A 32 6.288 6.725 1.375 1.00 0.00 N ATOM 442 CA VAL A 32 7.367 5.783 1.647 1.00 0.00 C ATOM 443 C VAL A 32 8.316 5.677 0.459 1.00 0.00 C ATOM 444 O VAL A 32 9.507 5.409 0.624 1.00 0.00 O ATOM 445 CB VAL A 32 6.818 4.382 1.978 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.654 4.481 2.952 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.399 3.660 0.706 1.00 0.00 C ATOM 0 H VAL A 32 5.352 6.351 1.531 1.00 0.00 H new ATOM 0 HA VAL A 32 7.912 6.165 2.510 1.00 0.00 H new ATOM 0 HB VAL A 32 7.610 3.803 2.453 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.279 3.482 3.174 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.990 4.956 3.874 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.857 5.077 2.507 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.014 2.672 0.958 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.622 4.234 0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.260 3.556 0.046 1.00 0.00 H new ATOM 457 N HIS A 33 7.782 5.890 -0.740 1.00 0.00 N ATOM 458 CA HIS A 33 8.583 5.820 -1.957 1.00 0.00 C ATOM 459 C HIS A 33 9.122 7.197 -2.333 1.00 0.00 C ATOM 460 O HIS A 33 10.334 7.403 -2.405 1.00 0.00 O ATOM 461 CB HIS A 33 7.751 5.253 -3.108 1.00 0.00 C ATOM 462 CG HIS A 33 6.886 4.098 -2.708 1.00 0.00 C ATOM 463 ND1 HIS A 33 7.393 2.888 -2.284 1.00 0.00 N ATOM 464 CD2 HIS A 33 5.538 3.973 -2.669 1.00 0.00 C ATOM 465 CE1 HIS A 33 6.396 2.069 -2.003 1.00 0.00 C ATOM 466 NE2 HIS A 33 5.260 2.703 -2.228 1.00 0.00 N ATOM 0 H HIS A 33 6.799 6.112 -0.895 1.00 0.00 H new ATOM 0 HA HIS A 33 9.428 5.158 -1.769 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.121 6.044 -3.515 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.420 4.936 -3.908 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.816 4.731 -2.935 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.493 1.053 -1.649 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.327 2.313 -2.096 1.00 0.00 H new