USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 27 HIS : no HD1:sc= -0.0344 K(o=-3.2,f=-4.2) USER MOD Set 1.2: A 30 GLN : amide:sc= -3.19! C(o=-3.2!,f=-3.5!) USER MOD Set 2.1: A 15 CYS SG : rot 173:sc= -0.0649 USER MOD Set 2.2: A 18 CYS SG : rot -110:sc= -0.269 USER MOD Set 2.3: A 31 HIS : no HE2:sc= 0.126 K(o=-0.81,f=-4.4) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.599 K(o=-0.81,f=-2.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0775 K(o=-0.077,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.190 -11.134 2.898 1.00 0.00 N ATOM 103 CA LYS A 11 -10.849 -9.834 2.917 1.00 0.00 C ATOM 104 C LYS A 11 -10.667 -9.112 1.585 1.00 0.00 C ATOM 105 O LYS A 11 -9.623 -9.204 0.939 1.00 0.00 O ATOM 106 CB LYS A 11 -10.294 -8.974 4.054 1.00 0.00 C ATOM 107 CG LYS A 11 -10.945 -9.250 5.399 1.00 0.00 C ATOM 108 CD LYS A 11 -10.208 -10.338 6.162 1.00 0.00 C ATOM 109 CE LYS A 11 -10.648 -10.394 7.617 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.881 -11.410 8.390 1.00 0.00 N ATOM 0 HA LYS A 11 -11.914 -9.998 3.080 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.221 -9.145 4.137 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.430 -7.922 3.803 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.960 -8.335 5.992 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.982 -9.549 5.248 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.390 -11.303 5.688 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.135 -10.156 6.112 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.515 -9.414 8.074 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.712 -10.627 7.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.211 -11.417 9.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.028 -12.350 7.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.869 -11.174 8.365 1.00 0.00 H new ATOM 124 N PRO A 12 -11.706 -8.376 1.163 1.00 0.00 N ATOM 125 CA PRO A 12 -11.684 -7.623 -0.094 1.00 0.00 C ATOM 126 C PRO A 12 -10.735 -6.431 -0.039 1.00 0.00 C ATOM 127 O PRO A 12 -10.554 -5.723 -1.030 1.00 0.00 O ATOM 128 CB PRO A 12 -13.131 -7.148 -0.249 1.00 0.00 C ATOM 129 CG PRO A 12 -13.666 -7.106 1.141 1.00 0.00 C ATOM 130 CD PRO A 12 -12.982 -8.221 1.882 1.00 0.00 C ATOM 0 HA PRO A 12 -11.329 -8.230 -0.927 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.177 -6.167 -0.721 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.707 -7.830 -0.875 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.461 -6.143 1.609 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.748 -7.240 1.147 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.824 -7.969 2.931 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.570 -9.139 1.859 1.00 0.00 H new ATOM 138 N TYR A 13 -10.131 -6.214 1.124 1.00 0.00 N ATOM 139 CA TYR A 13 -9.202 -5.106 1.309 1.00 0.00 C ATOM 140 C TYR A 13 -7.913 -5.581 1.972 1.00 0.00 C ATOM 141 O TYR A 13 -7.941 -6.200 3.035 1.00 0.00 O ATOM 142 CB TYR A 13 -9.848 -4.006 2.153 1.00 0.00 C ATOM 143 CG TYR A 13 -11.304 -3.767 1.824 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.677 -3.150 0.636 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.308 -4.160 2.701 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.006 -2.929 0.332 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.640 -3.944 2.405 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.984 -3.328 1.220 1.00 0.00 C ATOM 149 OH TYR A 13 -15.310 -3.112 0.920 1.00 0.00 O ATOM 0 H TYR A 13 -10.268 -6.792 1.953 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.957 -4.703 0.326 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.761 -4.270 3.207 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.295 -3.078 2.010 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.914 -2.838 -0.062 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.042 -4.643 3.630 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.278 -2.447 -0.595 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.408 -4.256 3.098 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.870 -3.453 1.649 1.00 0.00 H new ATOM 159 N GLU A 14 -6.784 -5.284 1.336 1.00 0.00 N ATOM 160 CA GLU A 14 -5.484 -5.681 1.864 1.00 0.00 C ATOM 161 C GLU A 14 -4.398 -4.702 1.428 1.00 0.00 C ATOM 162 O GLU A 14 -4.440 -4.162 0.322 1.00 0.00 O ATOM 163 CB GLU A 14 -5.129 -7.094 1.398 1.00 0.00 C ATOM 164 CG GLU A 14 -4.180 -7.824 2.335 1.00 0.00 C ATOM 165 CD GLU A 14 -3.433 -8.950 1.648 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.062 -9.987 1.351 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.217 -8.793 1.406 1.00 0.00 O ATOM 0 H GLU A 14 -6.743 -4.771 0.456 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.544 -5.670 2.952 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.046 -7.675 1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.677 -7.038 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.462 -7.114 2.745 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.744 -8.227 3.176 1.00 0.00 H new ATOM 174 N CYS A 15 -3.425 -4.477 2.305 1.00 0.00 N ATOM 175 CA CYS A 15 -2.327 -3.563 2.012 1.00 0.00 C ATOM 176 C CYS A 15 -1.288 -4.230 1.116 1.00 0.00 C ATOM 177 O CYS A 15 -0.611 -5.174 1.525 1.00 0.00 O ATOM 178 CB CYS A 15 -1.669 -3.092 3.311 1.00 0.00 C ATOM 179 SG CYS A 15 -0.274 -1.947 3.064 1.00 0.00 S ATOM 0 H CYS A 15 -3.375 -4.915 3.225 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.735 -2.701 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.421 -2.603 3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.317 -3.963 3.864 1.00 0.00 H new ATOM 0 HG CYS A 15 0.120 -1.489 4.215 1.00 0.00 H new ATOM 184 N LYS A 16 -1.166 -3.733 -0.110 1.00 0.00 N ATOM 185 CA LYS A 16 -0.209 -4.277 -1.066 1.00 0.00 C ATOM 186 C LYS A 16 1.179 -3.685 -0.844 1.00 0.00 C ATOM 187 O LYS A 16 1.916 -3.435 -1.797 1.00 0.00 O ATOM 188 CB LYS A 16 -0.672 -3.998 -2.498 1.00 0.00 C ATOM 189 CG LYS A 16 0.093 -4.785 -3.548 1.00 0.00 C ATOM 190 CD LYS A 16 -0.638 -4.792 -4.881 1.00 0.00 C ATOM 191 CE LYS A 16 -0.198 -5.959 -5.751 1.00 0.00 C ATOM 192 NZ LYS A 16 -0.823 -5.910 -7.102 1.00 0.00 N ATOM 0 H LYS A 16 -1.719 -2.953 -0.465 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.153 -5.355 -0.913 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.733 -4.234 -2.580 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.565 -2.933 -2.705 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.085 -4.352 -3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.235 -5.810 -3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.713 -4.851 -4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.450 -3.855 -5.405 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.887 -5.948 -5.852 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.463 -6.897 -5.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.498 -6.722 -7.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.858 -5.946 -7.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.550 -5.027 -7.579 1.00 0.00 H new ATOM 206 N GLU A 17 1.528 -3.465 0.420 1.00 0.00 N ATOM 207 CA GLU A 17 2.829 -2.903 0.765 1.00 0.00 C ATOM 208 C GLU A 17 3.549 -3.783 1.782 1.00 0.00 C ATOM 209 O GLU A 17 4.760 -3.987 1.696 1.00 0.00 O ATOM 210 CB GLU A 17 2.665 -1.488 1.324 1.00 0.00 C ATOM 211 CG GLU A 17 1.637 -0.654 0.578 1.00 0.00 C ATOM 212 CD GLU A 17 2.241 0.119 -0.578 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.157 0.933 -0.333 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.798 -0.088 -1.727 1.00 0.00 O ATOM 0 H GLU A 17 0.929 -3.667 1.221 1.00 0.00 H new ATOM 0 HA GLU A 17 3.431 -2.860 -0.143 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.376 -1.552 2.373 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.628 -0.979 1.289 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.849 -1.307 0.202 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.168 0.044 1.272 1.00 0.00 H new ATOM 221 N CYS A 18 2.796 -4.301 2.746 1.00 0.00 N ATOM 222 CA CYS A 18 3.360 -5.158 3.782 1.00 0.00 C ATOM 223 C CYS A 18 2.546 -6.440 3.930 1.00 0.00 C ATOM 224 O CYS A 18 3.101 -7.521 4.126 1.00 0.00 O ATOM 225 CB CYS A 18 3.409 -4.415 5.118 1.00 0.00 C ATOM 226 SG CYS A 18 1.772 -3.972 5.783 1.00 0.00 S ATOM 0 H CYS A 18 1.792 -4.142 2.832 1.00 0.00 H new ATOM 0 HA CYS A 18 4.374 -5.424 3.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.930 -5.035 5.847 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.997 -3.506 4.995 1.00 0.00 H new ATOM 0 HG CYS A 18 1.612 -2.683 5.719 1.00 0.00 H new ATOM 231 N GLY A 19 1.226 -6.311 3.834 1.00 0.00 N ATOM 232 CA GLY A 19 0.357 -7.467 3.959 1.00 0.00 C ATOM 233 C GLY A 19 -0.550 -7.381 5.171 1.00 0.00 C ATOM 234 O GLY A 19 -0.342 -8.080 6.163 1.00 0.00 O ATOM 0 H GLY A 19 0.743 -5.427 3.672 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.251 -7.560 3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.965 -8.369 4.027 1.00 0.00 H new ATOM 238 N LYS A 20 -1.559 -6.520 5.093 1.00 0.00 N ATOM 239 CA LYS A 20 -2.502 -6.344 6.191 1.00 0.00 C ATOM 240 C LYS A 20 -3.918 -6.138 5.664 1.00 0.00 C ATOM 241 O LYS A 20 -4.149 -5.309 4.785 1.00 0.00 O ATOM 242 CB LYS A 20 -2.090 -5.151 7.057 1.00 0.00 C ATOM 243 CG LYS A 20 -2.646 -5.205 8.470 1.00 0.00 C ATOM 244 CD LYS A 20 -1.842 -4.332 9.419 1.00 0.00 C ATOM 245 CE LYS A 20 -2.259 -4.550 10.865 1.00 0.00 C ATOM 246 NZ LYS A 20 -2.072 -3.323 11.688 1.00 0.00 N ATOM 0 H LYS A 20 -1.745 -5.933 4.280 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.488 -7.249 6.799 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.002 -5.106 7.105 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.426 -4.231 6.578 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.686 -4.878 8.466 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.638 -6.235 8.826 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.781 -4.554 9.308 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.978 -3.283 9.154 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.305 -4.854 10.899 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.676 -5.366 11.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.368 -3.513 12.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.069 -3.047 11.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.648 -2.551 11.296 1.00 0.00 H new ATOM 260 N ALA A 21 -4.863 -6.897 6.209 1.00 0.00 N ATOM 261 CA ALA A 21 -6.257 -6.795 5.796 1.00 0.00 C ATOM 262 C ALA A 21 -7.054 -5.925 6.762 1.00 0.00 C ATOM 263 O ALA A 21 -6.812 -5.939 7.969 1.00 0.00 O ATOM 264 CB ALA A 21 -6.880 -8.180 5.693 1.00 0.00 C ATOM 0 H ALA A 21 -4.688 -7.589 6.938 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.285 -6.322 4.814 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.921 -8.089 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.334 -8.771 4.958 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.832 -8.674 6.664 1.00 0.00 H new ATOM 270 N PHE A 22 -8.005 -5.169 6.224 1.00 0.00 N ATOM 271 CA PHE A 22 -8.836 -4.291 7.039 1.00 0.00 C ATOM 272 C PHE A 22 -10.311 -4.454 6.684 1.00 0.00 C ATOM 273 O PHE A 22 -10.690 -4.382 5.515 1.00 0.00 O ATOM 274 CB PHE A 22 -8.413 -2.833 6.851 1.00 0.00 C ATOM 275 CG PHE A 22 -6.974 -2.577 7.197 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.969 -2.838 6.279 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.625 -2.075 8.441 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.644 -2.603 6.594 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.302 -1.838 8.762 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.310 -2.104 7.838 1.00 0.00 C ATOM 0 H PHE A 22 -8.219 -5.147 5.227 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.699 -4.570 8.084 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.586 -2.544 5.815 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.046 -2.197 7.470 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.224 -3.230 5.306 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.396 -1.867 9.168 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.871 -2.809 5.869 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.044 -1.445 9.734 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.275 -1.922 8.088 1.00 0.00 H new ATOM 290 N SER A 23 -11.138 -4.674 7.701 1.00 0.00 N ATOM 291 CA SER A 23 -12.571 -4.852 7.496 1.00 0.00 C ATOM 292 C SER A 23 -13.168 -3.654 6.764 1.00 0.00 C ATOM 293 O SER A 23 -14.046 -3.808 5.916 1.00 0.00 O ATOM 294 CB SER A 23 -13.278 -5.049 8.838 1.00 0.00 C ATOM 295 OG SER A 23 -14.656 -5.322 8.653 1.00 0.00 O ATOM 0 H SER A 23 -10.841 -4.733 8.675 1.00 0.00 H new ATOM 0 HA SER A 23 -12.718 -5.740 6.882 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.811 -5.870 9.381 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.160 -4.154 9.450 1.00 0.00 H new ATOM 0 HG SER A 23 -15.085 -5.445 9.525 1.00 0.00 H new ATOM 301 N GLN A 24 -12.685 -2.463 7.100 1.00 0.00 N ATOM 302 CA GLN A 24 -13.171 -1.238 6.476 1.00 0.00 C ATOM 303 C GLN A 24 -12.097 -0.615 5.591 1.00 0.00 C ATOM 304 O GLN A 24 -10.903 -0.737 5.865 1.00 0.00 O ATOM 305 CB GLN A 24 -13.612 -0.236 7.545 1.00 0.00 C ATOM 306 CG GLN A 24 -14.883 -0.643 8.272 1.00 0.00 C ATOM 307 CD GLN A 24 -15.363 0.415 9.246 1.00 0.00 C ATOM 308 OE1 GLN A 24 -14.958 0.435 10.408 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.231 1.303 8.775 1.00 0.00 N ATOM 0 H GLN A 24 -11.958 -2.320 7.801 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.027 -1.493 5.852 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.809 -0.117 8.273 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.766 0.737 7.078 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.667 -0.841 7.541 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.707 -1.574 8.811 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.540 1.249 7.804 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.589 2.039 9.384 1.00 0.00 H new ATOM 318 N THR A 25 -12.529 0.054 4.526 1.00 0.00 N ATOM 319 CA THR A 25 -11.605 0.695 3.599 1.00 0.00 C ATOM 320 C THR A 25 -10.771 1.759 4.302 1.00 0.00 C ATOM 321 O THR A 25 -9.543 1.769 4.199 1.00 0.00 O ATOM 322 CB THR A 25 -12.353 1.342 2.418 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.205 0.378 1.790 1.00 0.00 O ATOM 324 CG2 THR A 25 -11.373 1.901 1.398 1.00 0.00 C ATOM 0 H THR A 25 -13.514 0.166 4.284 1.00 0.00 H new ATOM 0 HA THR A 25 -10.946 -0.086 3.218 1.00 0.00 H new ATOM 0 HB THR A 25 -12.957 2.162 2.805 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.678 0.798 1.041 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.924 2.353 0.573 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.746 2.656 1.872 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.746 1.095 1.017 1.00 0.00 H new ATOM 332 N THR A 26 -11.443 2.654 5.019 1.00 0.00 N ATOM 333 CA THR A 26 -10.764 3.723 5.740 1.00 0.00 C ATOM 334 C THR A 26 -9.666 3.167 6.640 1.00 0.00 C ATOM 335 O THR A 26 -8.562 3.712 6.698 1.00 0.00 O ATOM 336 CB THR A 26 -11.750 4.538 6.597 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.055 5.590 7.276 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.450 3.648 7.612 1.00 0.00 C ATOM 0 H THR A 26 -12.458 2.659 5.116 1.00 0.00 H new ATOM 0 HA THR A 26 -10.320 4.377 4.990 1.00 0.00 H new ATOM 0 HB THR A 26 -12.502 4.968 5.935 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.689 6.105 7.818 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.141 4.247 8.205 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.002 2.866 7.091 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.709 3.192 8.269 1.00 0.00 H new ATOM 346 N HIS A 27 -9.974 2.080 7.340 1.00 0.00 N ATOM 347 CA HIS A 27 -9.012 1.450 8.237 1.00 0.00 C ATOM 348 C HIS A 27 -7.750 1.043 7.481 1.00 0.00 C ATOM 349 O HIS A 27 -6.662 0.984 8.055 1.00 0.00 O ATOM 350 CB HIS A 27 -9.635 0.227 8.909 1.00 0.00 C ATOM 351 CG HIS A 27 -10.321 0.539 10.203 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.428 1.356 10.290 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.053 0.136 11.467 1.00 0.00 C ATOM 354 CE1 HIS A 27 -11.810 1.445 11.551 1.00 0.00 C ATOM 355 NE2 HIS A 27 -10.992 0.713 12.286 1.00 0.00 N ATOM 0 H HIS A 27 -10.882 1.617 7.303 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.737 2.175 9.003 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.354 -0.226 8.226 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.856 -0.514 9.090 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.250 -0.518 11.774 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.648 2.018 11.919 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.049 0.596 13.298 1.00 0.00 H new ATOM 363 N LEU A 28 -7.904 0.763 6.192 1.00 0.00 N ATOM 364 CA LEU A 28 -6.777 0.360 5.357 1.00 0.00 C ATOM 365 C LEU A 28 -5.949 1.571 4.939 1.00 0.00 C ATOM 366 O LEU A 28 -4.722 1.499 4.860 1.00 0.00 O ATOM 367 CB LEU A 28 -7.276 -0.383 4.117 1.00 0.00 C ATOM 368 CG LEU A 28 -6.260 -0.561 2.987 1.00 0.00 C ATOM 369 CD1 LEU A 28 -5.024 -1.289 3.491 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.886 -1.313 1.822 1.00 0.00 C ATOM 0 H LEU A 28 -8.797 0.807 5.702 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.143 -0.306 5.942 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.624 -1.369 4.424 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.140 0.151 3.721 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.958 0.426 2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.312 -1.407 2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.563 -0.712 4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.309 -2.271 3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.150 -1.431 1.027 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.217 -2.296 2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.741 -0.752 1.444 1.00 0.00 H new ATOM 382 N ILE A 29 -6.627 2.683 4.676 1.00 0.00 N ATOM 383 CA ILE A 29 -5.953 3.910 4.270 1.00 0.00 C ATOM 384 C ILE A 29 -5.129 4.489 5.414 1.00 0.00 C ATOM 385 O ILE A 29 -4.005 4.948 5.212 1.00 0.00 O ATOM 386 CB ILE A 29 -6.960 4.972 3.789 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.839 4.405 2.672 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.228 6.218 3.313 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.071 5.235 2.393 1.00 0.00 C ATOM 0 H ILE A 29 -7.642 2.760 4.737 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.291 3.648 3.445 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.602 5.248 4.626 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.248 4.328 1.759 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.145 3.394 2.940 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.953 6.959 2.976 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.641 6.631 4.133 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.565 5.958 2.488 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.646 4.774 1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.684 5.291 3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.773 6.240 2.094 1.00 0.00 H new ATOM 401 N GLN A 30 -5.694 4.461 6.617 1.00 0.00 N ATOM 402 CA GLN A 30 -5.010 4.982 7.794 1.00 0.00 C ATOM 403 C GLN A 30 -3.668 4.288 7.996 1.00 0.00 C ATOM 404 O GLN A 30 -2.649 4.939 8.229 1.00 0.00 O ATOM 405 CB GLN A 30 -5.883 4.803 9.038 1.00 0.00 C ATOM 406 CG GLN A 30 -6.408 3.387 9.214 1.00 0.00 C ATOM 407 CD GLN A 30 -7.252 3.229 10.463 1.00 0.00 C ATOM 408 OE1 GLN A 30 -7.704 4.212 11.050 1.00 0.00 O ATOM 409 NE2 GLN A 30 -7.470 1.986 10.877 1.00 0.00 N ATOM 0 H GLN A 30 -6.623 4.083 6.802 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.828 6.045 7.636 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.305 5.080 9.920 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.727 5.490 8.981 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.001 3.113 8.342 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.567 2.695 9.258 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.076 1.200 10.360 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.031 1.818 11.712 1.00 0.00 H new ATOM 418 N HIS A 31 -3.673 2.962 7.905 1.00 0.00 N ATOM 419 CA HIS A 31 -2.455 2.178 8.077 1.00 0.00 C ATOM 420 C HIS A 31 -1.397 2.587 7.057 1.00 0.00 C ATOM 421 O HIS A 31 -0.209 2.650 7.373 1.00 0.00 O ATOM 422 CB HIS A 31 -2.760 0.686 7.943 1.00 0.00 C ATOM 423 CG HIS A 31 -1.592 -0.124 7.471 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.558 -0.508 8.299 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.298 -0.624 6.248 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.322 -1.208 7.606 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.104 -1.293 6.359 1.00 0.00 N ATOM 0 H HIS A 31 -4.507 2.408 7.713 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.065 2.373 9.076 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.091 0.303 8.908 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.588 0.554 7.247 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.484 -0.286 9.292 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.892 -0.517 5.352 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.234 -1.637 7.993 1.00 0.00 H new ATOM 435 N GLN A 32 -1.838 2.864 5.834 1.00 0.00 N ATOM 436 CA GLN A 32 -0.928 3.265 4.767 1.00 0.00 C ATOM 437 C GLN A 32 -0.017 4.399 5.227 1.00 0.00 C ATOM 438 O GLN A 32 1.070 4.595 4.683 1.00 0.00 O ATOM 439 CB GLN A 32 -1.717 3.698 3.531 1.00 0.00 C ATOM 440 CG GLN A 32 -2.558 2.585 2.925 1.00 0.00 C ATOM 441 CD GLN A 32 -1.790 1.760 1.911 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.614 2.012 1.651 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.455 0.767 1.331 1.00 0.00 N ATOM 0 H GLN A 32 -2.819 2.818 5.557 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.308 2.406 4.510 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.369 4.530 3.799 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.022 4.068 2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.918 1.933 3.720 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.436 3.018 2.446 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.430 0.594 1.577 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.991 0.178 0.640 1.00 0.00 H new ATOM 452 N ARG A 33 -0.469 5.144 6.231 1.00 0.00 N ATOM 453 CA ARG A 33 0.304 6.260 6.762 1.00 0.00 C ATOM 454 C ARG A 33 1.686 5.797 7.215 1.00 0.00 C ATOM 455 O ARG A 33 2.650 6.562 7.184 1.00 0.00 O ATOM 456 CB ARG A 33 -0.436 6.911 7.931 1.00 0.00 C ATOM 457 CG ARG A 33 -1.794 7.479 7.552 1.00 0.00 C ATOM 458 CD ARG A 33 -1.656 8.731 6.701 1.00 0.00 C ATOM 459 NE ARG A 33 -1.614 8.422 5.274 1.00 0.00 N ATOM 460 CZ ARG A 33 -2.699 8.258 4.525 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.904 8.375 5.065 1.00 0.00 N ATOM 462 NH2 ARG A 33 -2.579 7.978 3.234 1.00 0.00 N ATOM 0 H ARG A 33 -1.366 4.995 6.693 1.00 0.00 H new ATOM 0 HA ARG A 33 0.428 6.994 5.966 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.568 6.173 8.722 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.181 7.711 8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.364 6.728 7.006 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.357 7.712 8.456 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.493 9.400 6.902 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.747 9.263 6.983 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.702 8.327 4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.999 8.591 6.057 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.736 8.249 4.488 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.653 7.888 2.815 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.413 7.852 2.660 1.00 0.00 H new ATOM 476 N VAL A 34 1.774 4.540 7.637 1.00 0.00 N ATOM 477 CA VAL A 34 3.037 3.974 8.096 1.00 0.00 C ATOM 478 C VAL A 34 3.991 3.741 6.930 1.00 0.00 C ATOM 479 O VAL A 34 5.164 3.420 7.128 1.00 0.00 O ATOM 480 CB VAL A 34 2.819 2.644 8.841 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.932 2.853 10.059 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.219 1.603 7.907 1.00 0.00 C ATOM 0 H VAL A 34 0.985 3.894 7.671 1.00 0.00 H new ATOM 0 HA VAL A 34 3.477 4.698 8.782 1.00 0.00 H new ATOM 0 HB VAL A 34 3.786 2.277 9.184 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.789 1.902 10.573 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.406 3.564 10.736 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.965 3.243 9.742 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.072 0.669 8.450 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.260 1.960 7.532 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.895 1.433 7.069 1.00 0.00 H new ATOM 492 N HIS A 35 3.481 3.905 5.713 1.00 0.00 N ATOM 493 CA HIS A 35 4.289 3.714 4.514 1.00 0.00 C ATOM 494 C HIS A 35 4.561 5.047 3.823 1.00 0.00 C ATOM 495 O HIS A 35 5.481 5.163 3.014 1.00 0.00 O ATOM 496 CB HIS A 35 3.586 2.759 3.548 1.00 0.00 C ATOM 497 CG HIS A 35 3.448 1.365 4.078 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.480 0.687 4.691 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.389 0.522 4.085 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.063 -0.513 5.051 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.797 -0.639 4.695 1.00 0.00 N ATOM 0 H HIS A 35 2.513 4.170 5.532 1.00 0.00 H new ATOM 0 HA HIS A 35 5.243 3.280 4.814 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.595 3.151 3.319 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.142 2.729 2.611 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.419 1.055 4.843 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.406 0.725 3.685 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.656 -1.264 5.552 1.00 0.00 H new