USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 180 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= 0.497 USER MOD Set 1.2: A 16 CYS SG : rot -46:sc= 1.61 USER MOD Set 1.3: A 18 CYS SG : rot 102:sc= 0.432 USER MOD Set 1.4: A 29 HIS : no HD1:sc= 0.417 K(o=3.4,f=0.23) USER MOD Set 1.5: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.6: A 33 THR OG1 : rot 143:sc= 0.928 USER MOD Set 1.7: A 34 HIS : no HD1:sc= -0.528 K(o=3.4,f=2.2) USER MOD Single : A 14 ASN : amide:sc= -0.043 K(o=-0.043,f=-1.6!) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0169 USER MOD Single : A 25 SER OG : rot -106:sc= 0.0951 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.590 -10.050 -0.271 1.00 0.00 N ATOM 98 CA PHE A 11 -2.971 -8.759 0.005 1.00 0.00 C ATOM 99 C PHE A 11 -1.988 -8.863 1.167 1.00 0.00 C ATOM 100 O PHE A 11 -2.373 -8.761 2.332 1.00 0.00 O ATOM 101 CB PHE A 11 -4.043 -7.713 0.321 1.00 0.00 C ATOM 102 CG PHE A 11 -4.959 -7.426 -0.834 1.00 0.00 C ATOM 103 CD1 PHE A 11 -6.099 -8.187 -1.037 1.00 0.00 C ATOM 104 CD2 PHE A 11 -4.680 -6.395 -1.717 1.00 0.00 C ATOM 105 CE1 PHE A 11 -6.945 -7.925 -2.098 1.00 0.00 C ATOM 106 CE2 PHE A 11 -5.522 -6.128 -2.780 1.00 0.00 C ATOM 107 CZ PHE A 11 -6.655 -6.895 -2.971 1.00 0.00 C ATOM 0 HA PHE A 11 -2.422 -8.450 -0.885 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.636 -8.057 1.168 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.557 -6.787 0.627 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.329 -8.995 -0.358 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.795 -5.793 -1.573 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.831 -8.525 -2.244 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.294 -5.321 -3.460 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.313 -6.689 -3.802 1.00 0.00 H new ATOM 117 N PHE A 12 -0.716 -9.069 0.842 1.00 0.00 N ATOM 118 CA PHE A 12 0.323 -9.190 1.857 1.00 0.00 C ATOM 119 C PHE A 12 1.071 -7.871 2.030 1.00 0.00 C ATOM 120 O PHE A 12 1.597 -7.311 1.067 1.00 0.00 O ATOM 121 CB PHE A 12 1.306 -10.301 1.482 1.00 0.00 C ATOM 122 CG PHE A 12 2.461 -9.823 0.649 1.00 0.00 C ATOM 123 CD1 PHE A 12 2.368 -9.790 -0.733 1.00 0.00 C ATOM 124 CD2 PHE A 12 3.639 -9.407 1.248 1.00 0.00 C ATOM 125 CE1 PHE A 12 3.430 -9.352 -1.502 1.00 0.00 C ATOM 126 CE2 PHE A 12 4.704 -8.968 0.484 1.00 0.00 C ATOM 127 CZ PHE A 12 4.599 -8.939 -0.892 1.00 0.00 C ATOM 0 H PHE A 12 -0.380 -9.156 -0.117 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.156 -9.443 2.803 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.690 -10.758 2.394 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.772 -11.079 0.936 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.456 -10.110 -1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.726 -9.426 2.324 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.346 -9.333 -2.579 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.617 -8.648 0.963 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.429 -8.594 -1.491 1.00 0.00 H new ATOM 137 N CYS A 13 1.113 -7.378 3.263 1.00 0.00 N ATOM 138 CA CYS A 13 1.794 -6.125 3.564 1.00 0.00 C ATOM 139 C CYS A 13 3.199 -6.113 2.968 1.00 0.00 C ATOM 140 O CYS A 13 3.864 -7.146 2.900 1.00 0.00 O ATOM 141 CB CYS A 13 1.868 -5.911 5.077 1.00 0.00 C ATOM 142 SG CYS A 13 2.391 -4.236 5.566 1.00 0.00 S ATOM 0 H CYS A 13 0.683 -7.828 4.071 1.00 0.00 H new ATOM 0 HA CYS A 13 1.221 -5.313 3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.889 -6.115 5.510 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.562 -6.636 5.502 1.00 0.00 H new ATOM 0 HG CYS A 13 1.455 -3.679 6.276 1.00 0.00 H new ATOM 147 N ASN A 14 3.643 -4.936 2.539 1.00 0.00 N ATOM 148 CA ASN A 14 4.969 -4.789 1.948 1.00 0.00 C ATOM 149 C ASN A 14 5.999 -4.414 3.010 1.00 0.00 C ATOM 150 O ASN A 14 7.075 -5.005 3.080 1.00 0.00 O ATOM 151 CB ASN A 14 4.945 -3.727 0.847 1.00 0.00 C ATOM 152 CG ASN A 14 4.288 -4.228 -0.425 1.00 0.00 C ATOM 153 OD1 ASN A 14 4.240 -5.431 -0.680 1.00 0.00 O ATOM 154 ND2 ASN A 14 3.778 -3.304 -1.231 1.00 0.00 N ATOM 0 H ASN A 14 3.105 -4.071 2.589 1.00 0.00 H new ATOM 0 HA ASN A 14 5.254 -5.747 1.513 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.411 -2.847 1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.965 -3.413 0.626 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.324 -3.581 -2.101 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.840 -2.317 -0.980 1.00 0.00 H new ATOM 161 N GLU A 15 5.659 -3.428 3.834 1.00 0.00 N ATOM 162 CA GLU A 15 6.554 -2.974 4.891 1.00 0.00 C ATOM 163 C GLU A 15 6.930 -4.126 5.818 1.00 0.00 C ATOM 164 O GLU A 15 8.109 -4.426 6.009 1.00 0.00 O ATOM 165 CB GLU A 15 5.899 -1.850 5.697 1.00 0.00 C ATOM 166 CG GLU A 15 5.669 -0.580 4.894 1.00 0.00 C ATOM 167 CD GLU A 15 6.958 0.012 4.358 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.982 -0.053 5.070 1.00 0.00 O ATOM 169 OE2 GLU A 15 6.943 0.542 3.227 1.00 0.00 O ATOM 0 H GLU A 15 4.771 -2.929 3.790 1.00 0.00 H new ATOM 0 HA GLU A 15 7.463 -2.595 4.424 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.944 -2.202 6.086 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.527 -1.617 6.557 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.999 -0.797 4.062 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.168 0.157 5.522 1.00 0.00 H new ATOM 176 N CYS A 16 5.918 -4.769 6.392 1.00 0.00 N ATOM 177 CA CYS A 16 6.140 -5.888 7.300 1.00 0.00 C ATOM 178 C CYS A 16 5.591 -7.184 6.710 1.00 0.00 C ATOM 179 O CYS A 16 5.094 -7.204 5.584 1.00 0.00 O ATOM 180 CB CYS A 16 5.483 -5.612 8.654 1.00 0.00 C ATOM 181 SG CYS A 16 3.681 -5.881 8.674 1.00 0.00 S ATOM 0 H CYS A 16 4.936 -4.534 6.244 1.00 0.00 H new ATOM 0 HA CYS A 16 7.215 -6.001 7.442 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.944 -6.252 9.407 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.689 -4.581 8.943 1.00 0.00 H new ATOM 0 HG CYS A 16 3.149 -5.336 7.621 1.00 0.00 H new ATOM 186 N ASP A 17 5.684 -8.264 7.479 1.00 0.00 N ATOM 187 CA ASP A 17 5.196 -9.564 7.034 1.00 0.00 C ATOM 188 C ASP A 17 3.836 -9.874 7.653 1.00 0.00 C ATOM 189 O ASP A 17 3.742 -10.199 8.838 1.00 0.00 O ATOM 190 CB ASP A 17 6.198 -10.661 7.398 1.00 0.00 C ATOM 191 CG ASP A 17 6.824 -10.444 8.762 1.00 0.00 C ATOM 192 OD1 ASP A 17 6.121 -9.944 9.665 1.00 0.00 O ATOM 193 OD2 ASP A 17 8.017 -10.775 8.926 1.00 0.00 O ATOM 0 H ASP A 17 6.093 -8.264 8.413 1.00 0.00 H new ATOM 0 HA ASP A 17 5.083 -9.531 5.950 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.695 -11.628 7.382 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.983 -10.697 6.643 1.00 0.00 H new ATOM 198 N CYS A 18 2.787 -9.771 6.845 1.00 0.00 N ATOM 199 CA CYS A 18 1.432 -10.039 7.314 1.00 0.00 C ATOM 200 C CYS A 18 0.541 -10.501 6.166 1.00 0.00 C ATOM 201 O CYS A 18 0.885 -10.338 4.995 1.00 0.00 O ATOM 202 CB CYS A 18 0.838 -8.788 7.964 1.00 0.00 C ATOM 203 SG CYS A 18 1.503 -8.424 9.606 1.00 0.00 S ATOM 0 H CYS A 18 2.848 -9.504 5.862 1.00 0.00 H new ATOM 0 HA CYS A 18 1.482 -10.836 8.055 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.018 -7.933 7.313 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.243 -8.909 8.040 1.00 0.00 H new ATOM 0 HG CYS A 18 2.378 -7.467 9.517 1.00 0.00 H new ATOM 209 N ARG A 19 -0.605 -11.081 6.509 1.00 0.00 N ATOM 210 CA ARG A 19 -1.544 -11.570 5.507 1.00 0.00 C ATOM 211 C ARG A 19 -2.936 -10.990 5.738 1.00 0.00 C ATOM 212 O ARG A 19 -3.381 -10.850 6.877 1.00 0.00 O ATOM 213 CB ARG A 19 -1.605 -13.099 5.538 1.00 0.00 C ATOM 214 CG ARG A 19 -2.387 -13.653 6.717 1.00 0.00 C ATOM 215 CD ARG A 19 -2.135 -15.141 6.902 1.00 0.00 C ATOM 216 NE ARG A 19 -0.718 -15.437 7.097 1.00 0.00 N ATOM 217 CZ ARG A 19 -0.251 -16.650 7.372 1.00 0.00 C ATOM 218 NH1 ARG A 19 -1.085 -17.675 7.484 1.00 0.00 N ATOM 219 NH2 ARG A 19 1.052 -16.839 7.536 1.00 0.00 N ATOM 0 H ARG A 19 -0.905 -11.224 7.473 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.193 -11.247 4.527 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.058 -13.455 4.613 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.590 -13.494 5.568 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.105 -13.119 7.625 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.452 -13.480 6.563 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.702 -15.500 7.761 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.501 -15.682 6.029 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.050 -14.670 7.018 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.087 -17.533 7.359 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.724 -18.605 7.695 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.696 -16.053 7.451 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.410 -17.771 7.747 1.00 0.00 H new ATOM 233 N PHE A 20 -3.619 -10.653 4.648 1.00 0.00 N ATOM 234 CA PHE A 20 -4.960 -10.086 4.732 1.00 0.00 C ATOM 235 C PHE A 20 -5.782 -10.452 3.499 1.00 0.00 C ATOM 236 O PHE A 20 -5.420 -10.109 2.374 1.00 0.00 O ATOM 237 CB PHE A 20 -4.885 -8.565 4.876 1.00 0.00 C ATOM 238 CG PHE A 20 -4.128 -8.115 6.092 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.671 -8.266 7.358 1.00 0.00 C ATOM 240 CD2 PHE A 20 -2.873 -7.540 5.970 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.976 -7.852 8.479 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.173 -7.124 7.087 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.725 -7.281 8.343 1.00 0.00 C ATOM 0 H PHE A 20 -3.266 -10.763 3.697 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.450 -10.503 5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.412 -8.147 3.988 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.897 -8.162 4.918 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.648 -8.712 7.470 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.436 -7.415 4.990 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.410 -7.975 9.460 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.196 -6.677 6.978 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.180 -6.958 9.218 1.00 0.00 H new ATOM 253 N SER A 21 -6.891 -11.151 3.721 1.00 0.00 N ATOM 254 CA SER A 21 -7.763 -11.568 2.629 1.00 0.00 C ATOM 255 C SER A 21 -8.813 -10.500 2.335 1.00 0.00 C ATOM 256 O SER A 21 -9.953 -10.814 1.995 1.00 0.00 O ATOM 257 CB SER A 21 -8.448 -12.892 2.973 1.00 0.00 C ATOM 258 OG SER A 21 -9.479 -12.701 3.926 1.00 0.00 O ATOM 0 H SER A 21 -7.207 -11.440 4.647 1.00 0.00 H new ATOM 0 HA SER A 21 -7.150 -11.705 1.738 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.863 -13.336 2.068 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.712 -13.595 3.365 1.00 0.00 H new ATOM 0 HG SER A 21 -9.902 -13.562 4.127 1.00 0.00 H new ATOM 264 N GLU A 22 -8.418 -9.238 2.469 1.00 0.00 N ATOM 265 CA GLU A 22 -9.325 -8.124 2.218 1.00 0.00 C ATOM 266 C GLU A 22 -8.570 -6.797 2.219 1.00 0.00 C ATOM 267 O GLU A 22 -8.102 -6.339 3.260 1.00 0.00 O ATOM 268 CB GLU A 22 -10.434 -8.093 3.272 1.00 0.00 C ATOM 269 CG GLU A 22 -11.704 -7.407 2.799 1.00 0.00 C ATOM 270 CD GLU A 22 -12.639 -7.058 3.941 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.138 -6.753 5.044 1.00 0.00 O ATOM 272 OE2 GLU A 22 -13.869 -7.090 3.733 1.00 0.00 O ATOM 0 H GLU A 22 -7.477 -8.962 2.750 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.772 -8.267 1.234 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.672 -9.115 3.567 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.065 -7.582 4.161 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.441 -6.498 2.259 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -12.223 -8.057 2.095 1.00 0.00 H new ATOM 279 N GLU A 23 -8.458 -6.187 1.043 1.00 0.00 N ATOM 280 CA GLU A 23 -7.759 -4.914 0.908 1.00 0.00 C ATOM 281 C GLU A 23 -8.022 -4.018 2.116 1.00 0.00 C ATOM 282 O GLU A 23 -7.095 -3.456 2.698 1.00 0.00 O ATOM 283 CB GLU A 23 -8.194 -4.201 -0.374 1.00 0.00 C ATOM 284 CG GLU A 23 -7.537 -2.846 -0.570 1.00 0.00 C ATOM 285 CD GLU A 23 -6.023 -2.918 -0.516 1.00 0.00 C ATOM 286 OE1 GLU A 23 -5.469 -2.932 0.603 1.00 0.00 O ATOM 287 OE2 GLU A 23 -5.393 -2.962 -1.594 1.00 0.00 O ATOM 0 H GLU A 23 -8.842 -6.553 0.172 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.690 -5.120 0.856 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.961 -4.835 -1.229 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.276 -4.072 -0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.843 -2.434 -1.531 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.892 -2.160 0.199 1.00 0.00 H new ATOM 294 N ALA A 24 -9.292 -3.891 2.485 1.00 0.00 N ATOM 295 CA ALA A 24 -9.678 -3.065 3.622 1.00 0.00 C ATOM 296 C ALA A 24 -8.835 -3.395 4.850 1.00 0.00 C ATOM 297 O ALA A 24 -8.161 -2.526 5.404 1.00 0.00 O ATOM 298 CB ALA A 24 -11.157 -3.248 3.930 1.00 0.00 C ATOM 0 H ALA A 24 -10.071 -4.350 2.013 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.500 -2.022 3.360 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.431 -2.625 4.781 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.748 -2.957 3.062 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.352 -4.294 4.168 1.00 0.00 H new ATOM 304 N SER A 25 -8.879 -4.655 5.272 1.00 0.00 N ATOM 305 CA SER A 25 -8.123 -5.098 6.437 1.00 0.00 C ATOM 306 C SER A 25 -6.710 -4.523 6.419 1.00 0.00 C ATOM 307 O SER A 25 -6.233 -3.984 7.418 1.00 0.00 O ATOM 308 CB SER A 25 -8.064 -6.626 6.482 1.00 0.00 C ATOM 309 OG SER A 25 -7.950 -7.093 7.816 1.00 0.00 O ATOM 0 H SER A 25 -9.430 -5.387 4.824 1.00 0.00 H new ATOM 0 HA SER A 25 -8.632 -4.735 7.330 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.961 -7.041 6.023 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.215 -6.978 5.896 1.00 0.00 H new ATOM 0 HG SER A 25 -7.035 -7.405 7.976 1.00 0.00 H new ATOM 315 N LEU A 26 -6.045 -4.643 5.275 1.00 0.00 N ATOM 316 CA LEU A 26 -4.685 -4.135 5.124 1.00 0.00 C ATOM 317 C LEU A 26 -4.649 -2.619 5.282 1.00 0.00 C ATOM 318 O LEU A 26 -4.089 -2.096 6.245 1.00 0.00 O ATOM 319 CB LEU A 26 -4.121 -4.532 3.759 1.00 0.00 C ATOM 320 CG LEU A 26 -2.703 -4.046 3.452 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.690 -4.775 4.321 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.381 -4.239 1.977 1.00 0.00 C ATOM 0 H LEU A 26 -6.425 -5.087 4.439 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.069 -4.577 5.907 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.135 -5.619 3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.789 -4.151 2.987 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.646 -2.981 3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.687 -4.417 4.089 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.909 -4.586 5.372 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.747 -5.846 4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.369 -3.888 1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.455 -5.297 1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.088 -3.671 1.373 1.00 0.00 H new ATOM 334 N LYS A 27 -5.253 -1.916 4.329 1.00 0.00 N ATOM 335 CA LYS A 27 -5.294 -0.459 4.362 1.00 0.00 C ATOM 336 C LYS A 27 -5.408 0.050 5.796 1.00 0.00 C ATOM 337 O LYS A 27 -4.895 1.118 6.128 1.00 0.00 O ATOM 338 CB LYS A 27 -6.470 0.058 3.531 1.00 0.00 C ATOM 339 CG LYS A 27 -6.324 -0.204 2.042 1.00 0.00 C ATOM 340 CD LYS A 27 -7.298 0.634 1.230 1.00 0.00 C ATOM 341 CE LYS A 27 -6.758 2.034 0.984 1.00 0.00 C ATOM 342 NZ LYS A 27 -7.752 2.898 0.290 1.00 0.00 N ATOM 0 H LYS A 27 -5.721 -2.333 3.524 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.363 -0.085 3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.388 -0.410 3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.576 1.131 3.694 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.303 0.019 1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.495 -1.261 1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.492 0.145 0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.251 0.698 1.755 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.483 2.489 1.935 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.849 1.973 0.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.346 3.844 0.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.996 2.477 -0.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.610 2.978 0.873 1.00 0.00 H new ATOM 356 N ARG A 28 -6.084 -0.722 6.640 1.00 0.00 N ATOM 357 CA ARG A 28 -6.266 -0.349 8.038 1.00 0.00 C ATOM 358 C ARG A 28 -4.985 -0.582 8.833 1.00 0.00 C ATOM 359 O ARG A 28 -4.547 0.283 9.593 1.00 0.00 O ATOM 360 CB ARG A 28 -7.415 -1.148 8.656 1.00 0.00 C ATOM 361 CG ARG A 28 -7.533 -0.979 10.162 1.00 0.00 C ATOM 362 CD ARG A 28 -8.388 0.226 10.522 1.00 0.00 C ATOM 363 NE ARG A 28 -7.611 1.463 10.540 1.00 0.00 N ATOM 364 CZ ARG A 28 -8.099 2.632 10.938 1.00 0.00 C ATOM 365 NH1 ARG A 28 -9.357 2.724 11.349 1.00 0.00 N ATOM 366 NH2 ARG A 28 -7.330 3.713 10.927 1.00 0.00 N ATOM 0 H ARG A 28 -6.515 -1.609 6.381 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.510 0.713 8.076 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.351 -0.841 8.190 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.276 -2.205 8.427 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.968 -1.879 10.597 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.539 -0.864 10.595 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.203 0.320 9.804 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.842 0.069 11.500 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.640 1.427 10.230 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.952 1.896 11.360 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.729 3.623 11.654 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.362 3.647 10.612 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.707 4.610 11.233 1.00 0.00 H new ATOM 380 N HIS A 29 -4.388 -1.757 8.654 1.00 0.00 N ATOM 381 CA HIS A 29 -3.157 -2.104 9.355 1.00 0.00 C ATOM 382 C HIS A 29 -2.002 -1.220 8.894 1.00 0.00 C ATOM 383 O HIS A 29 -1.212 -0.737 9.706 1.00 0.00 O ATOM 384 CB HIS A 29 -2.812 -3.575 9.126 1.00 0.00 C ATOM 385 CG HIS A 29 -1.347 -3.871 9.231 1.00 0.00 C ATOM 386 ND1 HIS A 29 -0.757 -4.350 10.381 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.353 -3.754 8.320 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.537 -4.514 10.174 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.808 -4.159 8.930 1.00 0.00 N ATOM 0 H HIS A 29 -4.737 -2.484 8.030 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.315 -1.938 10.421 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.350 -4.183 9.853 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.164 -3.873 8.138 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.454 -3.407 7.302 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.252 -4.876 10.898 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.730 -4.182 8.494 1.00 0.00 H new ATOM 397 N THR A 30 -1.907 -1.013 7.584 1.00 0.00 N ATOM 398 CA THR A 30 -0.848 -0.190 7.014 1.00 0.00 C ATOM 399 C THR A 30 -0.996 1.267 7.437 1.00 0.00 C ATOM 400 O THR A 30 -0.012 1.935 7.754 1.00 0.00 O ATOM 401 CB THR A 30 -0.842 -0.268 5.476 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.872 -1.636 5.055 1.00 0.00 O ATOM 403 CG2 THR A 30 0.390 0.417 4.904 1.00 0.00 C ATOM 0 H THR A 30 -2.552 -1.405 6.897 1.00 0.00 H new ATOM 0 HA THR A 30 0.096 -0.582 7.394 1.00 0.00 H new ATOM 0 HB THR A 30 -1.729 0.246 5.105 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.870 -1.677 4.076 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.372 0.349 3.816 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.395 1.465 5.202 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.287 -0.072 5.283 1.00 0.00 H new ATOM 411 N LEU A 31 -2.232 1.754 7.441 1.00 0.00 N ATOM 412 CA LEU A 31 -2.510 3.133 7.827 1.00 0.00 C ATOM 413 C LEU A 31 -2.346 3.322 9.331 1.00 0.00 C ATOM 414 O LEU A 31 -1.894 4.371 9.789 1.00 0.00 O ATOM 415 CB LEU A 31 -3.926 3.527 7.403 1.00 0.00 C ATOM 416 CG LEU A 31 -4.455 4.844 7.972 1.00 0.00 C ATOM 417 CD1 LEU A 31 -3.841 6.027 7.239 1.00 0.00 C ATOM 418 CD2 LEU A 31 -5.974 4.890 7.885 1.00 0.00 C ATOM 0 H LEU A 31 -3.058 1.214 7.181 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.793 3.777 7.319 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.954 3.587 6.315 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.607 2.728 7.696 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.169 4.905 9.022 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.229 6.956 7.657 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.757 6.003 7.353 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.096 5.971 6.181 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.333 5.834 8.294 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.281 4.806 6.843 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.396 4.063 8.456 1.00 0.00 H new ATOM 430 N GLN A 32 -2.716 2.298 10.094 1.00 0.00 N ATOM 431 CA GLN A 32 -2.608 2.351 11.548 1.00 0.00 C ATOM 432 C GLN A 32 -1.201 1.980 12.003 1.00 0.00 C ATOM 433 O GLN A 32 -0.478 2.807 12.560 1.00 0.00 O ATOM 434 CB GLN A 32 -3.629 1.411 12.190 1.00 0.00 C ATOM 435 CG GLN A 32 -3.807 1.634 13.683 1.00 0.00 C ATOM 436 CD GLN A 32 -4.718 0.606 14.323 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.579 -0.595 14.089 1.00 0.00 O ATOM 438 NE2 GLN A 32 -5.658 1.072 15.137 1.00 0.00 N ATOM 0 H GLN A 32 -3.093 1.423 9.730 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.815 3.373 11.866 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.591 1.540 11.695 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.319 0.380 12.020 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.832 1.603 14.170 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.216 2.630 13.851 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.738 2.075 15.303 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.300 0.427 15.597 1.00 0.00 H new ATOM 447 N THR A 33 -0.817 0.730 11.764 1.00 0.00 N ATOM 448 CA THR A 33 0.504 0.248 12.151 1.00 0.00 C ATOM 449 C THR A 33 1.603 1.108 11.538 1.00 0.00 C ATOM 450 O THR A 33 2.487 1.598 12.242 1.00 0.00 O ATOM 451 CB THR A 33 0.715 -1.217 11.724 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.357 -2.029 12.216 1.00 0.00 O ATOM 453 CG2 THR A 33 2.041 -1.747 12.248 1.00 0.00 C ATOM 0 H THR A 33 -1.402 0.032 11.304 1.00 0.00 H new ATOM 0 HA THR A 33 0.559 0.313 13.238 1.00 0.00 H new ATOM 0 HB THR A 33 0.731 -1.257 10.635 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.577 -2.716 11.553 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.168 -2.783 11.934 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.857 -1.144 11.849 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.049 -1.694 13.337 1.00 0.00 H new ATOM 461 N HIS A 34 1.544 1.287 10.222 1.00 0.00 N ATOM 462 CA HIS A 34 2.535 2.090 9.515 1.00 0.00 C ATOM 463 C HIS A 34 1.990 3.481 9.209 1.00 0.00 C ATOM 464 O HIS A 34 1.565 3.759 8.088 1.00 0.00 O ATOM 465 CB HIS A 34 2.952 1.396 8.218 1.00 0.00 C ATOM 466 CG HIS A 34 3.280 -0.055 8.393 1.00 0.00 C ATOM 467 ND1 HIS A 34 3.971 -0.544 9.481 1.00 0.00 N ATOM 468 CD2 HIS A 34 3.006 -1.125 7.611 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.110 -1.852 9.360 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.532 -2.230 8.234 1.00 0.00 N ATOM 0 H HIS A 34 0.821 0.887 9.624 1.00 0.00 H new ATOM 0 HA HIS A 34 3.408 2.196 10.159 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.147 1.493 7.489 1.00 0.00 H new ATOM 0 HB3 HIS A 34 3.820 1.909 7.804 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.473 -1.112 6.672 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.611 -2.502 10.062 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.484 -3.187 7.884 1.00 0.00 H new