USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 11 LYS NZ :NH3+ 169:sc= 0.83 (180deg=0) USER MOD Set 1.2: A 23 ASN : amide:sc= 0.692 K(o=1.5,f=-3.3) USER MOD Set 2.1: A 15 CYS SG : rot -164:sc= -1.94 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= -0.74 USER MOD Set 2.3: A 22 TYR OH : rot -4:sc= 0.121 USER MOD Set 2.4: A 31 HIS : no HD1:sc= -1.68! C(o=-10!,f=-13!) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -6.18! C(o=-10!,f=-9.7!) USER MOD Single : A 14 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 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc=-0.00402 K(o=-0.004,f=-0.88) USER MOD Single : A 27 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.034) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.453 X(o=-0.45,f=0) USER MOD Single : A 32 GLN : amide:sc=-0.000885 K(o=-0.00088,f=-1) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.509 -9.052 0.955 1.00 0.00 N ATOM 103 CA LYS A 11 -3.506 -8.001 1.119 1.00 0.00 C ATOM 104 C LYS A 11 -4.196 -7.696 -0.207 1.00 0.00 C ATOM 105 O LYS A 11 -3.665 -7.957 -1.286 1.00 0.00 O ATOM 106 CB LYS A 11 -2.853 -6.732 1.670 1.00 0.00 C ATOM 107 CG LYS A 11 -2.587 -6.785 3.165 1.00 0.00 C ATOM 108 CD LYS A 11 -1.434 -7.719 3.493 1.00 0.00 C ATOM 109 CE LYS A 11 -0.962 -7.539 4.928 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.780 -8.334 5.885 1.00 0.00 N ATOM 0 HA LYS A 11 -4.256 -8.353 1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.912 -6.562 1.148 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.496 -5.879 1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.361 -5.784 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.486 -7.119 3.684 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.746 -8.752 3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.606 -7.530 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.083 -7.839 5.007 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.012 -6.484 5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.320 -8.335 6.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.727 -7.912 5.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.865 -9.311 5.540 1.00 0.00 H new ATOM 124 N PRO A 12 -5.409 -7.128 -0.126 1.00 0.00 N ATOM 125 CA PRO A 12 -6.197 -6.772 -1.310 1.00 0.00 C ATOM 126 C PRO A 12 -5.592 -5.603 -2.079 1.00 0.00 C ATOM 127 O PRO A 12 -6.070 -5.241 -3.155 1.00 0.00 O ATOM 128 CB PRO A 12 -7.557 -6.383 -0.727 1.00 0.00 C ATOM 129 CG PRO A 12 -7.261 -5.946 0.667 1.00 0.00 C ATOM 130 CD PRO A 12 -6.104 -6.788 1.127 1.00 0.00 C ATOM 0 HA PRO A 12 -6.245 -7.590 -2.029 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.020 -5.582 -1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.249 -7.225 -0.739 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.009 -4.886 0.699 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.128 -6.087 1.313 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.455 -6.240 1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.441 -7.680 1.654 1.00 0.00 H new ATOM 138 N PHE A 13 -4.539 -5.016 -1.522 1.00 0.00 N ATOM 139 CA PHE A 13 -3.869 -3.886 -2.156 1.00 0.00 C ATOM 140 C PHE A 13 -2.361 -4.110 -2.213 1.00 0.00 C ATOM 141 O PHE A 13 -1.769 -4.673 -1.291 1.00 0.00 O ATOM 142 CB PHE A 13 -4.175 -2.593 -1.397 1.00 0.00 C ATOM 143 CG PHE A 13 -5.634 -2.407 -1.094 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.531 -2.092 -2.102 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.110 -2.547 0.200 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.874 -1.921 -1.827 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.452 -2.378 0.482 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.335 -2.063 -0.533 1.00 0.00 C ATOM 0 H PHE A 13 -4.131 -5.304 -0.633 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.245 -3.799 -3.175 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.615 -2.589 -0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.823 -1.745 -1.984 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.176 -1.979 -3.116 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.424 -2.791 0.997 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.562 -1.677 -2.623 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.810 -2.492 1.494 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.384 -1.928 -0.315 1.00 0.00 H new ATOM 158 N LYS A 14 -1.743 -3.666 -3.302 1.00 0.00 N ATOM 159 CA LYS A 14 -0.304 -3.816 -3.482 1.00 0.00 C ATOM 160 C LYS A 14 0.252 -2.707 -4.368 1.00 0.00 C ATOM 161 O LYS A 14 -0.480 -2.091 -5.143 1.00 0.00 O ATOM 162 CB LYS A 14 0.014 -5.181 -4.095 1.00 0.00 C ATOM 163 CG LYS A 14 1.437 -5.647 -3.837 1.00 0.00 C ATOM 164 CD LYS A 14 1.751 -6.926 -4.595 1.00 0.00 C ATOM 165 CE LYS A 14 2.135 -6.639 -6.038 1.00 0.00 C ATOM 166 NZ LYS A 14 2.396 -7.890 -6.803 1.00 0.00 N ATOM 0 H LYS A 14 -2.217 -3.198 -4.075 1.00 0.00 H new ATOM 0 HA LYS A 14 0.169 -3.745 -2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.680 -5.920 -3.695 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.155 -5.135 -5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.136 -4.866 -4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.579 -5.812 -2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.566 -7.454 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.884 -7.586 -4.573 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.335 -6.078 -6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.024 -6.009 -6.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.655 -7.651 -7.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.176 -8.413 -6.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.540 -8.480 -6.806 1.00 0.00 H new ATOM 180 N CYS A 15 1.552 -2.457 -4.250 1.00 0.00 N ATOM 181 CA CYS A 15 2.208 -1.423 -5.041 1.00 0.00 C ATOM 182 C CYS A 15 3.088 -2.041 -6.123 1.00 0.00 C ATOM 183 O CYS A 15 4.052 -2.746 -5.826 1.00 0.00 O ATOM 184 CB CYS A 15 3.049 -0.517 -4.139 1.00 0.00 C ATOM 185 SG CYS A 15 4.071 0.690 -5.043 1.00 0.00 S ATOM 0 H CYS A 15 2.172 -2.957 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 15 1.435 -0.826 -5.524 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.385 0.020 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.699 -1.138 -3.523 1.00 0.00 H new ATOM 0 HG CYS A 15 4.986 1.164 -4.250 1.00 0.00 H new ATOM 190 N GLY A 16 2.750 -1.771 -7.380 1.00 0.00 N ATOM 191 CA GLY A 16 3.519 -2.309 -8.487 1.00 0.00 C ATOM 192 C GLY A 16 4.856 -1.613 -8.657 1.00 0.00 C ATOM 193 O GLY A 16 5.778 -2.164 -9.256 1.00 0.00 O ATOM 0 H GLY A 16 1.957 -1.189 -7.652 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.685 -3.374 -8.326 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.943 -2.212 -9.407 1.00 0.00 H new ATOM 197 N GLU A 17 4.959 -0.397 -8.128 1.00 0.00 N ATOM 198 CA GLU A 17 6.192 0.375 -8.226 1.00 0.00 C ATOM 199 C GLU A 17 7.354 -0.370 -7.576 1.00 0.00 C ATOM 200 O GLU A 17 8.339 -0.705 -8.235 1.00 0.00 O ATOM 201 CB GLU A 17 6.017 1.744 -7.566 1.00 0.00 C ATOM 202 CG GLU A 17 4.687 2.407 -7.884 1.00 0.00 C ATOM 203 CD GLU A 17 4.380 2.418 -9.369 1.00 0.00 C ATOM 204 OE1 GLU A 17 3.860 1.401 -9.875 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.661 3.442 -10.026 1.00 0.00 O ATOM 0 H GLU A 17 4.205 0.074 -7.628 1.00 0.00 H new ATOM 0 HA GLU A 17 6.419 0.515 -9.283 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.108 1.632 -6.486 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.826 2.399 -7.888 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.889 1.884 -7.356 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.698 3.431 -7.512 1.00 0.00 H new ATOM 212 N CYS A 18 7.233 -0.626 -6.278 1.00 0.00 N ATOM 213 CA CYS A 18 8.272 -1.330 -5.536 1.00 0.00 C ATOM 214 C CYS A 18 7.869 -2.779 -5.277 1.00 0.00 C ATOM 215 O CYS A 18 8.660 -3.699 -5.477 1.00 0.00 O ATOM 216 CB CYS A 18 8.548 -0.621 -4.208 1.00 0.00 C ATOM 217 SG CYS A 18 7.143 -0.639 -3.049 1.00 0.00 S ATOM 0 H CYS A 18 6.425 -0.356 -5.718 1.00 0.00 H new ATOM 0 HA CYS A 18 9.180 -1.326 -6.139 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.406 -1.092 -3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.824 0.414 -4.411 1.00 0.00 H new ATOM 0 HG CYS A 18 7.474 -0.017 -1.956 1.00 0.00 H new ATOM 222 N GLY A 19 6.631 -2.973 -4.832 1.00 0.00 N ATOM 223 CA GLY A 19 6.144 -4.311 -4.554 1.00 0.00 C ATOM 224 C GLY A 19 5.676 -4.472 -3.121 1.00 0.00 C ATOM 225 O GLY A 19 5.777 -5.555 -2.545 1.00 0.00 O ATOM 0 H GLY A 19 5.957 -2.227 -4.659 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.321 -4.542 -5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.936 -5.032 -4.758 1.00 0.00 H new ATOM 229 N LYS A 20 5.164 -3.391 -2.543 1.00 0.00 N ATOM 230 CA LYS A 20 4.680 -3.415 -1.168 1.00 0.00 C ATOM 231 C LYS A 20 3.194 -3.758 -1.121 1.00 0.00 C ATOM 232 O LYS A 20 2.555 -3.933 -2.158 1.00 0.00 O ATOM 233 CB LYS A 20 4.922 -2.061 -0.496 1.00 0.00 C ATOM 234 CG LYS A 20 6.270 -1.959 0.197 1.00 0.00 C ATOM 235 CD LYS A 20 6.278 -0.855 1.241 1.00 0.00 C ATOM 236 CE LYS A 20 7.678 -0.612 1.784 1.00 0.00 C ATOM 237 NZ LYS A 20 7.673 0.349 2.922 1.00 0.00 N ATOM 0 H LYS A 20 5.073 -2.487 -3.006 1.00 0.00 H new ATOM 0 HA LYS A 20 5.231 -4.185 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.848 -1.274 -1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.133 -1.881 0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.509 -2.911 0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.047 -1.767 -0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.892 0.065 0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.610 -1.122 2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.110 -1.558 2.110 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.315 -0.228 0.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.645 0.488 3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.284 1.260 2.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.086 -0.029 3.693 1.00 0.00 H new ATOM 251 N SER A 21 2.651 -3.852 0.089 1.00 0.00 N ATOM 252 CA SER A 21 1.241 -4.177 0.271 1.00 0.00 C ATOM 253 C SER A 21 0.721 -3.617 1.591 1.00 0.00 C ATOM 254 O SER A 21 1.451 -3.549 2.580 1.00 0.00 O ATOM 255 CB SER A 21 1.036 -5.692 0.230 1.00 0.00 C ATOM 256 OG SER A 21 1.819 -6.340 1.218 1.00 0.00 O ATOM 0 H SER A 21 3.166 -3.708 0.957 1.00 0.00 H new ATOM 0 HA SER A 21 0.680 -3.720 -0.544 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.017 -5.924 0.387 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.303 -6.072 -0.756 1.00 0.00 H new ATOM 0 HG SER A 21 1.669 -7.307 1.172 1.00 0.00 H new ATOM 262 N TYR A 22 -0.546 -3.218 1.599 1.00 0.00 N ATOM 263 CA TYR A 22 -1.165 -2.662 2.796 1.00 0.00 C ATOM 264 C TYR A 22 -2.586 -3.191 2.971 1.00 0.00 C ATOM 265 O TYR A 22 -3.396 -3.142 2.047 1.00 0.00 O ATOM 266 CB TYR A 22 -1.183 -1.134 2.724 1.00 0.00 C ATOM 267 CG TYR A 22 0.195 -0.513 2.709 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.894 -0.352 1.519 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.799 -0.086 3.886 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.154 0.215 1.501 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.058 0.483 3.877 1.00 0.00 C ATOM 272 CZ TYR A 22 2.731 0.631 2.683 1.00 0.00 C ATOM 273 OH TYR A 22 3.985 1.197 2.669 1.00 0.00 O ATOM 0 H TYR A 22 -1.165 -3.269 0.790 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.573 -2.972 3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.721 -0.827 1.827 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.739 -0.745 3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.445 -0.676 0.592 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.275 -0.201 4.823 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.684 0.332 0.567 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.512 0.810 4.800 1.00 0.00 H new ATOM 0 HH TYR A 22 4.346 1.170 1.758 1.00 0.00 H new ATOM 283 N ASN A 23 -2.880 -3.695 4.165 1.00 0.00 N ATOM 284 CA ASN A 23 -4.202 -4.233 4.463 1.00 0.00 C ATOM 285 C ASN A 23 -5.296 -3.317 3.922 1.00 0.00 C ATOM 286 O ASN A 23 -6.294 -3.784 3.375 1.00 0.00 O ATOM 287 CB ASN A 23 -4.373 -4.415 5.973 1.00 0.00 C ATOM 288 CG ASN A 23 -3.677 -5.659 6.488 1.00 0.00 C ATOM 289 OD1 ASN A 23 -4.172 -6.774 6.323 1.00 0.00 O ATOM 290 ND2 ASN A 23 -2.521 -5.474 7.115 1.00 0.00 N ATOM 0 H ASN A 23 -2.221 -3.742 4.942 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.291 -5.204 3.975 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.976 -3.540 6.489 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.435 -4.471 6.211 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.006 -6.274 7.482 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.148 -4.532 7.229 1.00 0.00 H new ATOM 297 N GLN A 24 -5.100 -2.012 4.081 1.00 0.00 N ATOM 298 CA GLN A 24 -6.070 -1.032 3.608 1.00 0.00 C ATOM 299 C GLN A 24 -5.552 -0.306 2.371 1.00 0.00 C ATOM 300 O GLN A 24 -4.348 -0.270 2.119 1.00 0.00 O ATOM 301 CB GLN A 24 -6.384 -0.021 4.713 1.00 0.00 C ATOM 302 CG GLN A 24 -6.982 -0.650 5.961 1.00 0.00 C ATOM 303 CD GLN A 24 -6.844 0.236 7.184 1.00 0.00 C ATOM 304 OE1 GLN A 24 -6.494 1.411 7.077 1.00 0.00 O ATOM 305 NE2 GLN A 24 -7.119 -0.326 8.355 1.00 0.00 N ATOM 0 H GLN A 24 -4.279 -1.609 4.533 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.983 -1.562 3.339 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.468 0.504 4.984 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.077 0.726 4.325 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.037 -0.861 5.787 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.493 -1.605 6.152 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.406 -1.304 8.397 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.044 0.220 9.213 1.00 0.00 H new ATOM 314 N ARG A 25 -6.470 0.271 1.602 1.00 0.00 N ATOM 315 CA ARG A 25 -6.106 0.994 0.390 1.00 0.00 C ATOM 316 C ARG A 25 -5.491 2.349 0.729 1.00 0.00 C ATOM 317 O ARG A 25 -4.501 2.761 0.125 1.00 0.00 O ATOM 318 CB ARG A 25 -7.334 1.189 -0.502 1.00 0.00 C ATOM 319 CG ARG A 25 -8.478 1.916 0.187 1.00 0.00 C ATOM 320 CD ARG A 25 -9.585 2.268 -0.794 1.00 0.00 C ATOM 321 NE ARG A 25 -10.888 2.353 -0.141 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.494 1.318 0.429 1.00 0.00 C ATOM 323 NH1 ARG A 25 -10.918 0.124 0.425 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.680 1.475 1.004 1.00 0.00 N ATOM 0 H ARG A 25 -7.471 0.252 1.797 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.365 0.402 -0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.042 1.749 -1.391 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.685 0.214 -0.840 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.881 1.290 0.983 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.103 2.826 0.656 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.356 3.220 -1.272 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.623 1.516 -1.583 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.359 3.258 -0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.007 -0.001 -0.017 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.386 -0.669 0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.127 2.392 1.008 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.144 0.679 1.441 1.00 0.00 H new ATOM 338 N VAL A 26 -6.085 3.037 1.699 1.00 0.00 N ATOM 339 CA VAL A 26 -5.596 4.344 2.119 1.00 0.00 C ATOM 340 C VAL A 26 -4.107 4.296 2.442 1.00 0.00 C ATOM 341 O VAL A 26 -3.379 5.263 2.213 1.00 0.00 O ATOM 342 CB VAL A 26 -6.361 4.860 3.352 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.257 3.866 4.499 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.837 6.226 3.770 1.00 0.00 C ATOM 0 H VAL A 26 -6.906 2.710 2.209 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.762 5.027 1.286 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.413 4.965 3.088 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.803 4.247 5.362 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.684 2.911 4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.209 3.727 4.766 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.389 6.576 4.643 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.778 6.150 4.017 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.969 6.933 2.950 1.00 0.00 H new ATOM 354 N HIS A 27 -3.659 3.163 2.975 1.00 0.00 N ATOM 355 CA HIS A 27 -2.255 2.988 3.328 1.00 0.00 C ATOM 356 C HIS A 27 -1.396 2.822 2.078 1.00 0.00 C ATOM 357 O HIS A 27 -0.248 3.267 2.037 1.00 0.00 O ATOM 358 CB HIS A 27 -2.085 1.774 4.242 1.00 0.00 C ATOM 359 CG HIS A 27 -2.410 2.055 5.677 1.00 0.00 C ATOM 360 ND1 HIS A 27 -2.795 1.074 6.567 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.404 3.214 6.376 1.00 0.00 C ATOM 362 CE1 HIS A 27 -3.014 1.619 7.751 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.784 2.916 7.662 1.00 0.00 N ATOM 0 H HIS A 27 -4.248 2.354 3.172 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.925 3.882 3.857 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.725 0.968 3.884 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.057 1.419 4.174 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.148 4.191 5.994 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.328 1.093 8.640 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.874 3.588 8.424 1.00 0.00 H new ATOM 371 N LEU A 28 -1.959 2.179 1.061 1.00 0.00 N ATOM 372 CA LEU A 28 -1.245 1.953 -0.191 1.00 0.00 C ATOM 373 C LEU A 28 -1.121 3.248 -0.988 1.00 0.00 C ATOM 374 O LEU A 28 -0.017 3.702 -1.290 1.00 0.00 O ATOM 375 CB LEU A 28 -1.963 0.893 -1.026 1.00 0.00 C ATOM 376 CG LEU A 28 -1.429 0.680 -2.443 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.128 -0.108 -2.411 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.464 -0.032 -3.302 1.00 0.00 C ATOM 0 H LEU A 28 -2.908 1.805 1.079 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.243 1.599 0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.912 -0.057 -0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.017 1.164 -1.093 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.228 1.656 -2.885 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.237 -0.250 -3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.615 0.440 -1.832 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.303 -1.080 -1.950 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.067 -0.175 -4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.697 -1.002 -2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.371 0.570 -3.353 1.00 0.00 H new ATOM 390 N THR A 29 -2.263 3.840 -1.325 1.00 0.00 N ATOM 391 CA THR A 29 -2.284 5.083 -2.087 1.00 0.00 C ATOM 392 C THR A 29 -1.341 6.115 -1.479 1.00 0.00 C ATOM 393 O THR A 29 -0.657 6.843 -2.198 1.00 0.00 O ATOM 394 CB THR A 29 -3.703 5.677 -2.154 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.787 6.625 -3.223 1.00 0.00 O ATOM 396 CG2 THR A 29 -4.069 6.352 -0.841 1.00 0.00 C ATOM 0 H THR A 29 -3.185 3.479 -1.082 1.00 0.00 H new ATOM 0 HA THR A 29 -1.952 4.841 -3.097 1.00 0.00 H new ATOM 0 HB THR A 29 -4.406 4.864 -2.335 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.693 6.997 -3.260 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.076 6.764 -0.912 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.032 5.621 -0.033 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.362 7.155 -0.635 1.00 0.00 H new ATOM 404 N GLN A 30 -1.310 6.173 -0.152 1.00 0.00 N ATOM 405 CA GLN A 30 -0.450 7.117 0.552 1.00 0.00 C ATOM 406 C GLN A 30 1.016 6.717 0.425 1.00 0.00 C ATOM 407 O GLN A 30 1.910 7.559 0.513 1.00 0.00 O ATOM 408 CB GLN A 30 -0.844 7.197 2.028 1.00 0.00 C ATOM 409 CG GLN A 30 -2.002 8.143 2.298 1.00 0.00 C ATOM 410 CD GLN A 30 -2.155 8.473 3.770 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.840 9.581 4.205 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.640 7.511 4.546 1.00 0.00 N ATOM 0 H GLN A 30 -1.870 5.577 0.458 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.581 8.098 0.096 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.111 6.200 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.020 7.519 2.609 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.851 9.065 1.737 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.926 7.694 1.932 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.888 6.607 4.143 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.764 7.676 5.545 1.00 0.00 H new ATOM 421 N HIS A 31 1.257 5.426 0.219 1.00 0.00 N ATOM 422 CA HIS A 31 2.615 4.914 0.080 1.00 0.00 C ATOM 423 C HIS A 31 3.139 5.139 -1.335 1.00 0.00 C ATOM 424 O HIS A 31 4.329 5.382 -1.535 1.00 0.00 O ATOM 425 CB HIS A 31 2.658 3.424 0.421 1.00 0.00 C ATOM 426 CG HIS A 31 3.768 2.685 -0.262 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.069 2.693 0.193 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.763 1.912 -1.373 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.818 1.957 -0.610 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.049 1.471 -1.568 1.00 0.00 N ATOM 0 H HIS A 31 0.529 4.715 0.145 1.00 0.00 H new ATOM 0 HA HIS A 31 3.254 5.457 0.776 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.766 3.309 1.500 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.706 2.969 0.146 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.907 1.684 -1.991 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.878 1.783 -0.501 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.360 0.867 -2.329 1.00 0.00 H new ATOM 438 N GLN A 32 2.242 5.056 -2.313 1.00 0.00 N ATOM 439 CA GLN A 32 2.615 5.250 -3.709 1.00 0.00 C ATOM 440 C GLN A 32 3.302 6.597 -3.907 1.00 0.00 C ATOM 441 O GLN A 32 4.024 6.799 -4.884 1.00 0.00 O ATOM 442 CB GLN A 32 1.380 5.156 -4.607 1.00 0.00 C ATOM 443 CG GLN A 32 0.830 3.746 -4.739 1.00 0.00 C ATOM 444 CD GLN A 32 -0.455 3.693 -5.542 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.183 4.682 -5.635 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.741 2.537 -6.128 1.00 0.00 N ATOM 0 H GLN A 32 1.253 4.856 -2.164 1.00 0.00 H new ATOM 0 HA GLN A 32 3.316 4.462 -3.984 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.601 5.805 -4.208 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.632 5.533 -5.598 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.578 3.112 -5.215 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.650 3.336 -3.745 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.109 1.743 -6.025 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.592 2.443 -6.682 1.00 0.00 H new ATOM 455 N ARG A 33 3.071 7.516 -2.975 1.00 0.00 N ATOM 456 CA ARG A 33 3.666 8.845 -3.049 1.00 0.00 C ATOM 457 C ARG A 33 5.189 8.758 -3.082 1.00 0.00 C ATOM 458 O ARG A 33 5.856 9.585 -3.703 1.00 0.00 O ATOM 459 CB ARG A 33 3.219 9.694 -1.857 1.00 0.00 C ATOM 460 CG ARG A 33 1.829 10.285 -2.018 1.00 0.00 C ATOM 461 CD ARG A 33 1.380 11.005 -0.756 1.00 0.00 C ATOM 462 NE ARG A 33 2.139 12.232 -0.526 1.00 0.00 N ATOM 463 CZ ARG A 33 1.814 13.137 0.390 1.00 0.00 C ATOM 464 NH1 ARG A 33 0.749 12.953 1.159 1.00 0.00 N ATOM 465 NH2 ARG A 33 2.554 14.227 0.539 1.00 0.00 N ATOM 0 H ARG A 33 2.476 7.365 -2.160 1.00 0.00 H new ATOM 0 HA ARG A 33 3.326 9.317 -3.971 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.242 9.081 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.934 10.503 -1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.823 10.981 -2.857 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.121 9.492 -2.257 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.319 11.244 -0.833 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.496 10.341 0.101 1.00 0.00 H new ATOM 0 HE ARG A 33 2.964 12.403 -1.101 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.178 12.115 1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.501 13.649 1.862 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.374 14.371 -0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.303 14.921 1.243 1.00 0.00 H new ATOM 479 N VAL A 34 5.734 7.749 -2.409 1.00 0.00 N ATOM 480 CA VAL A 34 7.178 7.553 -2.361 1.00 0.00 C ATOM 481 C VAL A 34 7.754 7.370 -3.761 1.00 0.00 C ATOM 482 O VAL A 34 8.963 7.482 -3.966 1.00 0.00 O ATOM 483 CB VAL A 34 7.550 6.331 -1.501 1.00 0.00 C ATOM 484 CG1 VAL A 34 6.933 6.444 -0.116 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.112 5.045 -2.186 1.00 0.00 C ATOM 0 H VAL A 34 5.197 7.055 -1.890 1.00 0.00 H new ATOM 0 HA VAL A 34 7.605 8.449 -1.910 1.00 0.00 H new ATOM 0 HB VAL A 34 8.634 6.305 -1.388 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.207 5.571 0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.301 7.346 0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.848 6.496 -0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.383 4.191 -1.565 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.032 5.060 -2.332 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.607 4.961 -3.153 1.00 0.00 H new ATOM 495 N HIS A 35 6.880 7.089 -4.722 1.00 0.00 N ATOM 496 CA HIS A 35 7.302 6.892 -6.105 1.00 0.00 C ATOM 497 C HIS A 35 6.856 8.059 -6.981 1.00 0.00 C ATOM 498 O HIS A 35 7.475 8.354 -8.003 1.00 0.00 O ATOM 499 CB HIS A 35 6.733 5.582 -6.652 1.00 0.00 C ATOM 500 CG HIS A 35 6.922 4.416 -5.730 1.00 0.00 C ATOM 501 ND1 HIS A 35 8.161 3.987 -5.304 1.00 0.00 N ATOM 502 CD2 HIS A 35 6.019 3.590 -5.152 1.00 0.00 C ATOM 503 CE1 HIS A 35 8.013 2.946 -4.505 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.722 2.685 -4.396 1.00 0.00 N ATOM 0 H HIS A 35 5.876 6.993 -4.569 1.00 0.00 H new ATOM 0 HA HIS A 35 8.391 6.843 -6.123 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.669 5.711 -6.848 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.208 5.360 -7.608 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.053 4.408 -5.565 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.946 3.635 -5.264 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.811 2.401 -4.023 1.00 0.00 H new