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 140:sc= 0.465 USER MOD Set 1.2: A 16 CYS SG : rot -41:sc= 0.436 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -5.39! C(o=-9.2!,f=-9.2!) USER MOD Set 1.4: A 30 THR OG1 : rot -90:sc= -0.793 USER MOD Set 1.5: A 34 HIS : no HD1:sc= -3.89! C(o=-9.2!,f=-12!) USER MOD Single : A 14 ASN : amide:sc= -0.486 K(o=-0.49,f=-3.8!) USER MOD Single : A 18 CYS SG : rot 180:sc= 0.00957 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.3) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.521 -10.945 -0.229 1.00 0.00 N ATOM 98 CA PHE A 11 -2.932 -9.622 -0.060 1.00 0.00 C ATOM 99 C PHE A 11 -1.944 -9.611 1.103 1.00 0.00 C ATOM 100 O PHE A 11 -2.239 -10.113 2.188 1.00 0.00 O ATOM 101 CB PHE A 11 -4.027 -8.579 0.177 1.00 0.00 C ATOM 102 CG PHE A 11 -4.910 -8.356 -1.016 1.00 0.00 C ATOM 103 CD1 PHE A 11 -4.388 -7.852 -2.197 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.263 -8.650 -0.959 1.00 0.00 C ATOM 105 CE1 PHE A 11 -5.199 -7.644 -3.296 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.079 -8.445 -2.055 1.00 0.00 C ATOM 107 CZ PHE A 11 -6.546 -7.942 -3.226 1.00 0.00 C ATOM 0 HA PHE A 11 -2.393 -9.372 -0.974 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.642 -8.894 1.020 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.563 -7.634 0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.335 -7.619 -2.259 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.685 -9.044 -0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.780 -7.249 -4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.132 -8.678 -1.996 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.181 -7.782 -4.085 1.00 0.00 H new ATOM 117 N PHE A 12 -0.769 -9.037 0.867 1.00 0.00 N ATOM 118 CA PHE A 12 0.265 -8.962 1.893 1.00 0.00 C ATOM 119 C PHE A 12 0.819 -7.545 2.005 1.00 0.00 C ATOM 120 O PHE A 12 0.842 -6.796 1.027 1.00 0.00 O ATOM 121 CB PHE A 12 1.398 -9.941 1.579 1.00 0.00 C ATOM 122 CG PHE A 12 2.417 -9.391 0.623 1.00 0.00 C ATOM 123 CD1 PHE A 12 2.082 -9.139 -0.698 1.00 0.00 C ATOM 124 CD2 PHE A 12 3.710 -9.127 1.044 1.00 0.00 C ATOM 125 CE1 PHE A 12 3.019 -8.633 -1.580 1.00 0.00 C ATOM 126 CE2 PHE A 12 4.651 -8.621 0.167 1.00 0.00 C ATOM 127 CZ PHE A 12 4.304 -8.373 -1.147 1.00 0.00 C ATOM 0 H PHE A 12 -0.509 -8.617 -0.025 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.186 -9.233 2.847 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.896 -10.218 2.508 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.974 -10.853 1.160 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.078 -9.340 -1.042 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.986 -9.319 2.070 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.746 -8.441 -2.607 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.656 -8.420 0.508 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.037 -7.976 -1.834 1.00 0.00 H new ATOM 137 N CYS A 13 1.264 -7.182 3.203 1.00 0.00 N ATOM 138 CA CYS A 13 1.817 -5.855 3.445 1.00 0.00 C ATOM 139 C CYS A 13 3.240 -5.752 2.903 1.00 0.00 C ATOM 140 O CYS A 13 4.058 -6.649 3.104 1.00 0.00 O ATOM 141 CB CYS A 13 1.806 -5.540 4.942 1.00 0.00 C ATOM 142 SG CYS A 13 2.497 -3.908 5.364 1.00 0.00 S ATOM 0 H CYS A 13 1.252 -7.789 4.022 1.00 0.00 H new ATOM 0 HA CYS A 13 1.194 -5.128 2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.780 -5.593 5.306 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.371 -6.309 5.468 1.00 0.00 H new ATOM 0 HG CYS A 13 1.783 -3.364 6.305 1.00 0.00 H new ATOM 147 N ASN A 14 3.527 -4.652 2.216 1.00 0.00 N ATOM 148 CA ASN A 14 4.851 -4.431 1.645 1.00 0.00 C ATOM 149 C ASN A 14 5.863 -4.089 2.734 1.00 0.00 C ATOM 150 O ASN A 14 6.957 -4.651 2.776 1.00 0.00 O ATOM 151 CB ASN A 14 4.801 -3.306 0.608 1.00 0.00 C ATOM 152 CG ASN A 14 3.808 -3.588 -0.503 1.00 0.00 C ATOM 153 OD1 ASN A 14 2.667 -3.974 -0.248 1.00 0.00 O ATOM 154 ND2 ASN A 14 4.239 -3.395 -1.744 1.00 0.00 N ATOM 0 H ASN A 14 2.861 -3.899 2.041 1.00 0.00 H new ATOM 0 HA ASN A 14 5.167 -5.353 1.157 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.534 -2.372 1.102 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.793 -3.167 0.178 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.616 -3.568 -2.533 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.193 -3.074 -1.908 1.00 0.00 H new ATOM 161 N GLU A 15 5.489 -3.164 3.613 1.00 0.00 N ATOM 162 CA GLU A 15 6.365 -2.748 4.702 1.00 0.00 C ATOM 163 C GLU A 15 6.767 -3.942 5.563 1.00 0.00 C ATOM 164 O GLU A 15 7.930 -4.345 5.582 1.00 0.00 O ATOM 165 CB GLU A 15 5.675 -1.691 5.566 1.00 0.00 C ATOM 166 CG GLU A 15 5.220 -0.469 4.785 1.00 0.00 C ATOM 167 CD GLU A 15 5.155 0.780 5.643 1.00 0.00 C ATOM 168 OE1 GLU A 15 5.988 0.912 6.564 1.00 0.00 O ATOM 169 OE2 GLU A 15 4.270 1.625 5.393 1.00 0.00 O ATOM 0 H GLU A 15 4.586 -2.689 3.592 1.00 0.00 H new ATOM 0 HA GLU A 15 7.266 -2.317 4.265 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.811 -2.141 6.056 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.359 -1.375 6.354 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.903 -0.299 3.953 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.237 -0.662 4.356 1.00 0.00 H new ATOM 176 N CYS A 16 5.796 -4.503 6.277 1.00 0.00 N ATOM 177 CA CYS A 16 6.046 -5.649 7.142 1.00 0.00 C ATOM 178 C CYS A 16 5.464 -6.924 6.538 1.00 0.00 C ATOM 179 O CYS A 16 4.907 -6.905 5.440 1.00 0.00 O ATOM 180 CB CYS A 16 5.447 -5.409 8.529 1.00 0.00 C ATOM 181 SG CYS A 16 3.642 -5.637 8.608 1.00 0.00 S ATOM 0 H CYS A 16 4.828 -4.182 6.273 1.00 0.00 H new ATOM 0 HA CYS A 16 7.125 -5.772 7.236 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.920 -6.087 9.240 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.689 -4.395 8.847 1.00 0.00 H new ATOM 0 HG CYS A 16 3.092 -5.115 7.552 1.00 0.00 H new ATOM 186 N ASP A 17 5.596 -8.029 7.263 1.00 0.00 N ATOM 187 CA ASP A 17 5.081 -9.313 6.800 1.00 0.00 C ATOM 188 C ASP A 17 3.825 -9.705 7.572 1.00 0.00 C ATOM 189 O ASP A 17 3.874 -9.935 8.781 1.00 0.00 O ATOM 190 CB ASP A 17 6.148 -10.399 6.952 1.00 0.00 C ATOM 191 CG ASP A 17 5.840 -11.632 6.127 1.00 0.00 C ATOM 192 OD1 ASP A 17 6.067 -11.597 4.899 1.00 0.00 O ATOM 193 OD2 ASP A 17 5.372 -12.633 6.708 1.00 0.00 O ATOM 0 H ASP A 17 6.055 -8.062 8.173 1.00 0.00 H new ATOM 0 HA ASP A 17 4.822 -9.214 5.746 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.116 -9.998 6.653 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.230 -10.679 8.002 1.00 0.00 H new ATOM 198 N CYS A 18 2.702 -9.777 6.866 1.00 0.00 N ATOM 199 CA CYS A 18 1.432 -10.140 7.485 1.00 0.00 C ATOM 200 C CYS A 18 0.443 -10.647 6.440 1.00 0.00 C ATOM 201 O CYS A 18 0.693 -10.556 5.238 1.00 0.00 O ATOM 202 CB CYS A 18 0.840 -8.938 8.224 1.00 0.00 C ATOM 203 SG CYS A 18 -0.325 -9.379 9.534 1.00 0.00 S ATOM 0 H CYS A 18 2.645 -9.589 5.865 1.00 0.00 H new ATOM 0 HA CYS A 18 1.620 -10.941 8.200 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.653 -8.354 8.656 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.334 -8.295 7.504 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.770 -8.297 10.102 1.00 0.00 H new ATOM 209 N ARG A 19 -0.680 -11.183 6.907 1.00 0.00 N ATOM 210 CA ARG A 19 -1.705 -11.708 6.013 1.00 0.00 C ATOM 211 C ARG A 19 -2.999 -10.910 6.142 1.00 0.00 C ATOM 212 O ARG A 19 -3.219 -10.221 7.139 1.00 0.00 O ATOM 213 CB ARG A 19 -1.971 -13.183 6.318 1.00 0.00 C ATOM 214 CG ARG A 19 -2.610 -13.419 7.677 1.00 0.00 C ATOM 215 CD ARG A 19 -2.630 -14.897 8.034 1.00 0.00 C ATOM 216 NE ARG A 19 -1.304 -15.393 8.391 1.00 0.00 N ATOM 217 CZ ARG A 19 -0.702 -15.117 9.543 1.00 0.00 C ATOM 218 NH1 ARG A 19 -1.305 -14.354 10.444 1.00 0.00 N ATOM 219 NH2 ARG A 19 0.506 -15.605 9.795 1.00 0.00 N ATOM 0 H ARG A 19 -0.903 -11.265 7.899 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.341 -11.615 4.990 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.620 -13.594 5.545 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.030 -13.731 6.268 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.061 -12.867 8.439 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.628 -13.031 7.674 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.314 -15.059 8.867 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.015 -15.468 7.190 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.813 -15.983 7.720 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.234 -13.977 10.254 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.840 -14.144 11.327 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.973 -16.192 9.104 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.967 -15.393 10.680 1.00 0.00 H new ATOM 233 N PHE A 20 -3.852 -11.007 5.128 1.00 0.00 N ATOM 234 CA PHE A 20 -5.123 -10.293 5.127 1.00 0.00 C ATOM 235 C PHE A 20 -6.157 -11.024 4.275 1.00 0.00 C ATOM 236 O PHE A 20 -5.829 -11.968 3.555 1.00 0.00 O ATOM 237 CB PHE A 20 -4.932 -8.868 4.604 1.00 0.00 C ATOM 238 CG PHE A 20 -3.811 -8.128 5.277 1.00 0.00 C ATOM 239 CD1 PHE A 20 -2.495 -8.354 4.908 1.00 0.00 C ATOM 240 CD2 PHE A 20 -4.074 -7.208 6.279 1.00 0.00 C ATOM 241 CE1 PHE A 20 -1.461 -7.674 5.525 1.00 0.00 C ATOM 242 CE2 PHE A 20 -3.044 -6.526 6.899 1.00 0.00 C ATOM 243 CZ PHE A 20 -1.736 -6.760 6.522 1.00 0.00 C ATOM 0 H PHE A 20 -3.686 -11.573 4.296 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.487 -10.250 6.153 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.740 -8.906 3.532 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.859 -8.311 4.742 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.274 -9.069 4.130 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.095 -7.022 6.579 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.439 -7.858 5.227 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.262 -5.810 7.678 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.930 -6.229 7.006 1.00 0.00 H new ATOM 253 N SER A 21 -7.407 -10.583 4.363 1.00 0.00 N ATOM 254 CA SER A 21 -8.491 -11.197 3.605 1.00 0.00 C ATOM 255 C SER A 21 -9.039 -10.230 2.561 1.00 0.00 C ATOM 256 O SER A 21 -9.246 -10.600 1.405 1.00 0.00 O ATOM 257 CB SER A 21 -9.613 -11.640 4.546 1.00 0.00 C ATOM 258 OG SER A 21 -9.120 -12.498 5.559 1.00 0.00 O ATOM 0 H SER A 21 -7.695 -9.802 4.952 1.00 0.00 H new ATOM 0 HA SER A 21 -8.092 -12.071 3.091 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.077 -10.765 5.001 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.388 -12.153 3.977 1.00 0.00 H new ATOM 0 HG SER A 21 -9.856 -12.765 6.148 1.00 0.00 H new ATOM 264 N GLU A 22 -9.273 -8.989 2.977 1.00 0.00 N ATOM 265 CA GLU A 22 -9.799 -7.968 2.078 1.00 0.00 C ATOM 266 C GLU A 22 -8.818 -6.808 1.939 1.00 0.00 C ATOM 267 O GLU A 22 -8.279 -6.316 2.930 1.00 0.00 O ATOM 268 CB GLU A 22 -11.146 -7.453 2.587 1.00 0.00 C ATOM 269 CG GLU A 22 -12.075 -6.980 1.481 1.00 0.00 C ATOM 270 CD GLU A 22 -12.447 -8.091 0.518 1.00 0.00 C ATOM 271 OE1 GLU A 22 -11.690 -8.314 -0.450 1.00 0.00 O ATOM 272 OE2 GLU A 22 -13.495 -8.736 0.731 1.00 0.00 O ATOM 0 H GLU A 22 -9.107 -8.667 3.930 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.939 -8.422 1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.639 -8.246 3.150 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.972 -6.630 3.280 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.982 -6.569 1.924 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.595 -6.171 0.929 1.00 0.00 H new ATOM 279 N GLU A 23 -8.591 -6.376 0.702 1.00 0.00 N ATOM 280 CA GLU A 23 -7.674 -5.275 0.434 1.00 0.00 C ATOM 281 C GLU A 23 -7.786 -4.199 1.511 1.00 0.00 C ATOM 282 O GLU A 23 -6.779 -3.691 2.003 1.00 0.00 O ATOM 283 CB GLU A 23 -7.960 -4.667 -0.941 1.00 0.00 C ATOM 284 CG GLU A 23 -7.237 -3.354 -1.188 1.00 0.00 C ATOM 285 CD GLU A 23 -7.370 -2.875 -2.620 1.00 0.00 C ATOM 286 OE1 GLU A 23 -7.657 -3.712 -3.502 1.00 0.00 O ATOM 287 OE2 GLU A 23 -7.186 -1.664 -2.860 1.00 0.00 O ATOM 0 H GLU A 23 -9.030 -6.772 -0.130 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.659 -5.671 0.444 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.672 -5.382 -1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.033 -4.506 -1.041 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.634 -2.593 -0.516 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.181 -3.474 -0.946 1.00 0.00 H new ATOM 294 N ALA A 24 -9.019 -3.857 1.871 1.00 0.00 N ATOM 295 CA ALA A 24 -9.264 -2.843 2.889 1.00 0.00 C ATOM 296 C ALA A 24 -8.530 -3.176 4.183 1.00 0.00 C ATOM 297 O ALA A 24 -7.760 -2.365 4.698 1.00 0.00 O ATOM 298 CB ALA A 24 -10.757 -2.705 3.148 1.00 0.00 C ATOM 0 H ALA A 24 -9.864 -4.267 1.473 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.881 -1.892 2.519 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.925 -1.944 3.910 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.261 -2.413 2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.156 -3.659 3.493 1.00 0.00 H new ATOM 304 N SER A 25 -8.773 -4.375 4.704 1.00 0.00 N ATOM 305 CA SER A 25 -8.138 -4.813 5.942 1.00 0.00 C ATOM 306 C SER A 25 -6.660 -4.435 5.957 1.00 0.00 C ATOM 307 O SER A 25 -6.146 -3.932 6.958 1.00 0.00 O ATOM 308 CB SER A 25 -8.290 -6.326 6.109 1.00 0.00 C ATOM 309 OG SER A 25 -9.480 -6.645 6.810 1.00 0.00 O ATOM 0 H SER A 25 -9.404 -5.060 4.288 1.00 0.00 H new ATOM 0 HA SER A 25 -8.633 -4.311 6.773 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.302 -6.804 5.129 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.430 -6.724 6.647 1.00 0.00 H new ATOM 0 HG SER A 25 -9.555 -7.618 6.902 1.00 0.00 H new ATOM 315 N LEU A 26 -5.981 -4.680 4.842 1.00 0.00 N ATOM 316 CA LEU A 26 -4.561 -4.365 4.726 1.00 0.00 C ATOM 317 C LEU A 26 -4.307 -2.886 5.001 1.00 0.00 C ATOM 318 O LEU A 26 -3.364 -2.528 5.707 1.00 0.00 O ATOM 319 CB LEU A 26 -4.050 -4.731 3.331 1.00 0.00 C ATOM 320 CG LEU A 26 -2.707 -4.122 2.927 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.561 -5.025 3.356 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.663 -3.877 1.426 1.00 0.00 C ATOM 0 H LEU A 26 -6.390 -5.096 4.005 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.022 -4.952 5.470 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.967 -5.816 3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.799 -4.426 2.600 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.596 -3.164 3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.613 -4.575 3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.581 -5.149 4.439 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.666 -5.999 2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.700 -3.443 1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.796 -4.822 0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.462 -3.190 1.146 1.00 0.00 H new ATOM 334 N LYS A 27 -5.155 -2.031 4.440 1.00 0.00 N ATOM 335 CA LYS A 27 -5.026 -0.591 4.627 1.00 0.00 C ATOM 336 C LYS A 27 -5.126 -0.222 6.104 1.00 0.00 C ATOM 337 O LYS A 27 -4.222 0.401 6.660 1.00 0.00 O ATOM 338 CB LYS A 27 -6.107 0.146 3.832 1.00 0.00 C ATOM 339 CG LYS A 27 -5.685 0.503 2.417 1.00 0.00 C ATOM 340 CD LYS A 27 -5.976 -0.630 1.447 1.00 0.00 C ATOM 341 CE LYS A 27 -6.013 -0.136 0.009 1.00 0.00 C ATOM 342 NZ LYS A 27 -4.648 0.144 -0.516 1.00 0.00 N ATOM 0 H LYS A 27 -5.940 -2.311 3.852 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.045 -0.289 4.261 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.002 -0.475 3.789 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.378 1.059 4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.210 1.403 2.096 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.620 0.733 2.401 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.213 -1.402 1.548 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.931 -1.090 1.699 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.498 -0.883 -0.619 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.617 0.769 -0.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.716 0.478 -1.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.195 0.875 0.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.079 -0.726 -0.485 1.00 0.00 H new ATOM 356 N ARG A 28 -6.229 -0.614 6.733 1.00 0.00 N ATOM 357 CA ARG A 28 -6.446 -0.325 8.146 1.00 0.00 C ATOM 358 C ARG A 28 -5.204 -0.661 8.966 1.00 0.00 C ATOM 359 O ARG A 28 -4.905 0.003 9.959 1.00 0.00 O ATOM 360 CB ARG A 28 -7.647 -1.114 8.671 1.00 0.00 C ATOM 361 CG ARG A 28 -8.223 -0.558 9.963 1.00 0.00 C ATOM 362 CD ARG A 28 -9.671 -0.982 10.155 1.00 0.00 C ATOM 363 NE ARG A 28 -10.560 -0.347 9.186 1.00 0.00 N ATOM 364 CZ ARG A 28 -11.882 -0.315 9.313 1.00 0.00 C ATOM 365 NH1 ARG A 28 -12.465 -0.879 10.362 1.00 0.00 N ATOM 366 NH2 ARG A 28 -12.624 0.282 8.389 1.00 0.00 N ATOM 0 H ARG A 28 -6.986 -1.132 6.287 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.649 0.741 8.247 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.427 -1.122 7.909 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.348 -2.150 8.832 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.626 -0.904 10.807 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.160 0.530 9.952 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.747 -2.065 10.061 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.993 -0.726 11.164 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.143 0.096 8.367 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.898 -1.339 11.074 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.480 -0.853 10.457 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.179 0.717 7.580 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.639 0.306 8.487 1.00 0.00 H new ATOM 380 N HIS A 29 -4.485 -1.696 8.545 1.00 0.00 N ATOM 381 CA HIS A 29 -3.275 -2.120 9.241 1.00 0.00 C ATOM 382 C HIS A 29 -2.147 -1.116 9.030 1.00 0.00 C ATOM 383 O HIS A 29 -1.714 -0.445 9.969 1.00 0.00 O ATOM 384 CB HIS A 29 -2.840 -3.503 8.755 1.00 0.00 C ATOM 385 CG HIS A 29 -1.369 -3.749 8.888 1.00 0.00 C ATOM 386 ND1 HIS A 29 -0.818 -4.475 9.923 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.333 -3.363 8.107 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.494 -4.522 9.774 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.814 -3.855 8.680 1.00 0.00 N ATOM 0 H HIS A 29 -4.719 -2.257 7.726 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.498 -2.171 10.307 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.380 -4.264 9.319 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.126 -3.618 7.710 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.397 -2.777 7.202 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.187 -5.021 10.435 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.759 -3.726 8.319 1.00 0.00 H new ATOM 397 N THR A 30 -1.672 -1.016 7.792 1.00 0.00 N ATOM 398 CA THR A 30 -0.593 -0.095 7.459 1.00 0.00 C ATOM 399 C THR A 30 -0.860 1.294 8.027 1.00 0.00 C ATOM 400 O THR A 30 0.021 1.911 8.627 1.00 0.00 O ATOM 401 CB THR A 30 -0.399 0.014 5.935 1.00 0.00 C ATOM 402 OG1 THR A 30 0.957 0.366 5.638 1.00 0.00 O ATOM 403 CG2 THR A 30 -1.339 1.054 5.343 1.00 0.00 C ATOM 0 H THR A 30 -2.018 -1.562 7.003 1.00 0.00 H new ATOM 0 HA THR A 30 0.316 -0.498 7.906 1.00 0.00 H new ATOM 0 HB THR A 30 -0.628 -0.955 5.491 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.042 1.342 5.604 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.184 1.113 4.266 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.371 0.769 5.546 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.136 2.026 5.793 1.00 0.00 H new ATOM 411 N LEU A 31 -2.081 1.781 7.836 1.00 0.00 N ATOM 412 CA LEU A 31 -2.465 3.099 8.330 1.00 0.00 C ATOM 413 C LEU A 31 -2.277 3.189 9.841 1.00 0.00 C ATOM 414 O LEU A 31 -1.879 4.229 10.365 1.00 0.00 O ATOM 415 CB LEU A 31 -3.921 3.397 7.967 1.00 0.00 C ATOM 416 CG LEU A 31 -4.574 4.561 8.713 1.00 0.00 C ATOM 417 CD1 LEU A 31 -4.000 5.888 8.239 1.00 0.00 C ATOM 418 CD2 LEU A 31 -6.084 4.535 8.527 1.00 0.00 C ATOM 0 H LEU A 31 -2.822 1.283 7.343 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.820 3.840 7.857 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.973 3.602 6.898 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.511 2.499 8.149 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.357 4.453 9.776 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.477 6.705 8.781 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.926 5.907 8.425 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.186 6.004 7.171 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.531 5.371 9.065 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.321 4.617 7.466 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.482 3.598 8.916 1.00 0.00 H new ATOM 430 N GLN A 32 -2.564 2.092 10.535 1.00 0.00 N ATOM 431 CA GLN A 32 -2.425 2.048 11.986 1.00 0.00 C ATOM 432 C GLN A 32 -0.965 1.863 12.387 1.00 0.00 C ATOM 433 O GLN A 32 -0.357 2.751 12.986 1.00 0.00 O ATOM 434 CB GLN A 32 -3.273 0.915 12.566 1.00 0.00 C ATOM 435 CG GLN A 32 -3.650 1.123 14.024 1.00 0.00 C ATOM 436 CD GLN A 32 -4.432 2.403 14.248 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.000 3.286 14.989 1.00 0.00 O ATOM 438 NE2 GLN A 32 -5.590 2.509 13.607 1.00 0.00 N ATOM 0 H GLN A 32 -2.894 1.222 10.116 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.776 2.998 12.389 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.183 0.814 11.975 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.726 -0.023 12.471 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.243 0.275 14.367 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.744 1.144 14.630 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.909 1.752 13.002 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.160 3.347 13.719 1.00 0.00 H new ATOM 447 N THR A 33 -0.407 0.703 12.054 1.00 0.00 N ATOM 448 CA THR A 33 0.980 0.401 12.381 1.00 0.00 C ATOM 449 C THR A 33 1.938 1.266 11.569 1.00 0.00 C ATOM 450 O THR A 33 2.837 1.900 12.120 1.00 0.00 O ATOM 451 CB THR A 33 1.307 -1.083 12.128 1.00 0.00 C ATOM 452 OG1 THR A 33 2.585 -1.406 12.687 1.00 0.00 O ATOM 453 CG2 THR A 33 1.307 -1.391 10.638 1.00 0.00 C ATOM 0 H THR A 33 -0.895 -0.043 11.558 1.00 0.00 H new ATOM 0 HA THR A 33 1.109 0.618 13.441 1.00 0.00 H new ATOM 0 HB THR A 33 0.538 -1.688 12.608 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.784 -2.351 12.523 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.540 -2.445 10.484 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.324 -1.173 10.221 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.057 -0.777 10.139 1.00 0.00 H new ATOM 461 N HIS A 34 1.738 1.287 10.255 1.00 0.00 N ATOM 462 CA HIS A 34 2.584 2.076 9.366 1.00 0.00 C ATOM 463 C HIS A 34 1.984 3.459 9.130 1.00 0.00 C ATOM 464 O HIS A 34 1.518 3.765 8.033 1.00 0.00 O ATOM 465 CB HIS A 34 2.770 1.354 8.031 1.00 0.00 C ATOM 466 CG HIS A 34 3.272 -0.050 8.174 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.341 -0.389 8.977 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.845 -1.205 7.612 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.550 -1.691 8.902 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.655 -2.210 8.080 1.00 0.00 N ATOM 0 H HIS A 34 0.998 0.767 9.783 1.00 0.00 H new ATOM 0 HA HIS A 34 3.556 2.198 9.844 1.00 0.00 H new ATOM 0 HB2 HIS A 34 1.818 1.338 7.500 1.00 0.00 H new ATOM 0 HB3 HIS A 34 3.469 1.920 7.415 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.020 -1.315 6.923 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.321 -2.238 9.424 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.578 -3.197 7.833 1.00 0.00 H new