USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 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 157:sc= 1.2 USER MOD Set 1.2: A 16 CYS SG : rot -55:sc= 0.872 USER MOD Set 1.3: A 18 CYS SG : rot 33:sc= 0.51 USER MOD Set 1.4: A 29 HIS : no HE2:sc= -1.83! K(o=-0.045!,f=-2.4) USER MOD Set 1.5: A 33 THR OG1 : rot 84:sc= 0.0919 USER MOD Set 1.6: A 34 HIS : no HD1:sc= -0.883 X(o=-0.045,f=-0.25) USER MOD Single : A 14 ASN : amide:sc= -1.12! C(o=-1.1!,f=-2.2!) 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 30 THR OG1 : rot 180:sc= -0.0133 USER MOD Single : A 32 GLN : amide:sc= -0.0237 K(o=-0.024,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.160 -10.299 -0.377 1.00 0.00 N ATOM 98 CA PHE A 11 -2.717 -8.985 0.076 1.00 0.00 C ATOM 99 C PHE A 11 -1.765 -9.112 1.262 1.00 0.00 C ATOM 100 O PHE A 11 -2.168 -9.506 2.357 1.00 0.00 O ATOM 101 CB PHE A 11 -3.920 -8.123 0.463 1.00 0.00 C ATOM 102 CG PHE A 11 -5.021 -8.137 -0.559 1.00 0.00 C ATOM 103 CD1 PHE A 11 -4.964 -7.309 -1.669 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.111 -8.978 -0.410 1.00 0.00 C ATOM 105 CE1 PHE A 11 -5.977 -7.320 -2.609 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.126 -8.994 -1.348 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.058 -8.164 -2.450 1.00 0.00 C ATOM 0 HA PHE A 11 -2.185 -8.505 -0.745 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.316 -8.473 1.417 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.588 -7.096 0.613 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.120 -6.649 -1.801 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.169 -9.629 0.450 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.923 -6.668 -3.468 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.971 -9.654 -1.220 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.849 -8.175 -3.186 1.00 0.00 H new ATOM 117 N PHE A 12 -0.499 -8.775 1.036 1.00 0.00 N ATOM 118 CA PHE A 12 0.511 -8.852 2.085 1.00 0.00 C ATOM 119 C PHE A 12 1.207 -7.507 2.269 1.00 0.00 C ATOM 120 O PHE A 12 1.648 -6.885 1.302 1.00 0.00 O ATOM 121 CB PHE A 12 1.543 -9.931 1.749 1.00 0.00 C ATOM 122 CG PHE A 12 1.765 -10.111 0.275 1.00 0.00 C ATOM 123 CD1 PHE A 12 2.671 -9.313 -0.405 1.00 0.00 C ATOM 124 CD2 PHE A 12 1.068 -11.077 -0.432 1.00 0.00 C ATOM 125 CE1 PHE A 12 2.879 -9.476 -1.762 1.00 0.00 C ATOM 126 CE2 PHE A 12 1.271 -11.245 -1.788 1.00 0.00 C ATOM 127 CZ PHE A 12 2.177 -10.443 -2.454 1.00 0.00 C ATOM 0 H PHE A 12 -0.149 -8.446 0.136 1.00 0.00 H new ATOM 0 HA PHE A 12 0.012 -9.114 3.018 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.491 -9.675 2.222 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.218 -10.879 2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.221 -8.554 0.132 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.357 -11.706 0.083 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.589 -8.848 -2.280 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.722 -12.003 -2.327 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.336 -10.572 -3.514 1.00 0.00 H new ATOM 137 N CYS A 13 1.301 -7.063 3.518 1.00 0.00 N ATOM 138 CA CYS A 13 1.942 -5.792 3.832 1.00 0.00 C ATOM 139 C CYS A 13 3.340 -5.722 3.224 1.00 0.00 C ATOM 140 O CYS A 13 4.122 -6.666 3.331 1.00 0.00 O ATOM 141 CB CYS A 13 2.022 -5.597 5.347 1.00 0.00 C ATOM 142 SG CYS A 13 2.474 -3.908 5.857 1.00 0.00 S ATOM 0 H CYS A 13 0.941 -7.565 4.330 1.00 0.00 H new ATOM 0 HA CYS A 13 1.338 -4.993 3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.058 -5.852 5.787 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.753 -6.296 5.754 1.00 0.00 H new ATOM 0 HG CYS A 13 2.055 -3.694 7.069 1.00 0.00 H new ATOM 147 N ASN A 14 3.647 -4.598 2.587 1.00 0.00 N ATOM 148 CA ASN A 14 4.951 -4.405 1.961 1.00 0.00 C ATOM 149 C ASN A 14 6.007 -4.052 3.004 1.00 0.00 C ATOM 150 O ASN A 14 7.119 -4.578 2.978 1.00 0.00 O ATOM 151 CB ASN A 14 4.874 -3.302 0.903 1.00 0.00 C ATOM 152 CG ASN A 14 5.132 -1.925 1.483 1.00 0.00 C ATOM 153 OD1 ASN A 14 6.277 -1.550 1.734 1.00 0.00 O ATOM 154 ND2 ASN A 14 4.065 -1.165 1.699 1.00 0.00 N ATOM 0 H ASN A 14 3.011 -3.806 2.490 1.00 0.00 H new ATOM 0 HA ASN A 14 5.238 -5.340 1.480 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.602 -3.504 0.117 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.889 -3.318 0.437 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.176 -0.229 2.088 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.134 -1.517 1.476 1.00 0.00 H new ATOM 161 N GLU A 15 5.650 -3.158 3.921 1.00 0.00 N ATOM 162 CA GLU A 15 6.568 -2.735 4.972 1.00 0.00 C ATOM 163 C GLU A 15 6.924 -3.904 5.886 1.00 0.00 C ATOM 164 O GLU A 15 8.099 -4.173 6.139 1.00 0.00 O ATOM 165 CB GLU A 15 5.950 -1.601 5.794 1.00 0.00 C ATOM 166 CG GLU A 15 5.572 -0.385 4.965 1.00 0.00 C ATOM 167 CD GLU A 15 5.253 0.827 5.819 1.00 0.00 C ATOM 168 OE1 GLU A 15 5.969 1.055 6.817 1.00 0.00 O ATOM 169 OE2 GLU A 15 4.287 1.547 5.489 1.00 0.00 O ATOM 0 H GLU A 15 4.733 -2.713 3.957 1.00 0.00 H new ATOM 0 HA GLU A 15 7.481 -2.375 4.498 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.061 -1.975 6.302 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.656 -1.298 6.568 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.391 -0.142 4.288 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.708 -0.626 4.346 1.00 0.00 H new ATOM 176 N CYS A 16 5.902 -4.595 6.379 1.00 0.00 N ATOM 177 CA CYS A 16 6.106 -5.735 7.265 1.00 0.00 C ATOM 178 C CYS A 16 5.538 -7.010 6.650 1.00 0.00 C ATOM 179 O CYS A 16 4.995 -6.991 5.545 1.00 0.00 O ATOM 180 CB CYS A 16 5.450 -5.474 8.623 1.00 0.00 C ATOM 181 SG CYS A 16 3.664 -5.831 8.667 1.00 0.00 S ATOM 0 H CYS A 16 4.924 -4.385 6.180 1.00 0.00 H new ATOM 0 HA CYS A 16 7.179 -5.868 7.406 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.950 -6.081 9.378 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.608 -4.431 8.896 1.00 0.00 H new ATOM 0 HG CYS A 16 3.065 -5.166 7.724 1.00 0.00 H new ATOM 186 N ASP A 17 5.667 -8.117 7.373 1.00 0.00 N ATOM 187 CA ASP A 17 5.166 -9.402 6.900 1.00 0.00 C ATOM 188 C ASP A 17 3.829 -9.739 7.554 1.00 0.00 C ATOM 189 O ASP A 17 3.755 -9.950 8.765 1.00 0.00 O ATOM 190 CB ASP A 17 6.182 -10.508 7.190 1.00 0.00 C ATOM 191 CG ASP A 17 6.679 -10.476 8.622 1.00 0.00 C ATOM 192 OD1 ASP A 17 5.927 -10.907 9.521 1.00 0.00 O ATOM 193 OD2 ASP A 17 7.821 -10.022 8.842 1.00 0.00 O ATOM 0 H ASP A 17 6.114 -8.150 8.289 1.00 0.00 H new ATOM 0 HA ASP A 17 5.015 -9.330 5.823 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.727 -11.478 6.988 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.029 -10.406 6.512 1.00 0.00 H new ATOM 198 N CYS A 18 2.776 -9.785 6.745 1.00 0.00 N ATOM 199 CA CYS A 18 1.441 -10.094 7.245 1.00 0.00 C ATOM 200 C CYS A 18 0.526 -10.544 6.111 1.00 0.00 C ATOM 201 O CYS A 18 0.945 -10.621 4.956 1.00 0.00 O ATOM 202 CB CYS A 18 0.842 -8.873 7.946 1.00 0.00 C ATOM 203 SG CYS A 18 1.234 -8.767 9.708 1.00 0.00 S ATOM 0 H CYS A 18 2.821 -9.612 5.741 1.00 0.00 H new ATOM 0 HA CYS A 18 1.528 -10.910 7.962 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.200 -7.971 7.450 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.241 -8.894 7.826 1.00 0.00 H new ATOM 0 HG CYS A 18 2.414 -9.270 9.921 1.00 0.00 H new ATOM 209 N ARG A 19 -0.724 -10.844 6.450 1.00 0.00 N ATOM 210 CA ARG A 19 -1.697 -11.290 5.460 1.00 0.00 C ATOM 211 C ARG A 19 -3.100 -10.812 5.823 1.00 0.00 C ATOM 212 O ARG A 19 -3.436 -10.676 7.000 1.00 0.00 O ATOM 213 CB ARG A 19 -1.680 -12.816 5.349 1.00 0.00 C ATOM 214 CG ARG A 19 -0.490 -13.357 4.574 1.00 0.00 C ATOM 215 CD ARG A 19 -0.725 -13.289 3.073 1.00 0.00 C ATOM 216 NE ARG A 19 -1.383 -14.490 2.567 1.00 0.00 N ATOM 217 CZ ARG A 19 -0.759 -15.649 2.384 1.00 0.00 C ATOM 218 NH1 ARG A 19 0.532 -15.762 2.665 1.00 0.00 N ATOM 219 NH2 ARG A 19 -1.427 -16.697 1.920 1.00 0.00 N ATOM 0 H ARG A 19 -1.086 -10.786 7.402 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.422 -10.859 4.497 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.675 -13.245 6.351 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.599 -13.147 4.865 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.402 -12.786 4.830 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.302 -14.390 4.868 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.335 -12.416 2.841 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.229 -13.156 2.562 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.376 -14.437 2.342 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.048 -14.958 3.022 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.009 -16.653 2.524 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.420 -16.614 1.703 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.947 -17.586 1.780 1.00 0.00 H new ATOM 233 N PHE A 20 -3.914 -10.556 4.804 1.00 0.00 N ATOM 234 CA PHE A 20 -5.280 -10.091 5.015 1.00 0.00 C ATOM 235 C PHE A 20 -6.222 -10.677 3.968 1.00 0.00 C ATOM 236 O PHE A 20 -5.897 -10.724 2.782 1.00 0.00 O ATOM 237 CB PHE A 20 -5.334 -8.563 4.968 1.00 0.00 C ATOM 238 CG PHE A 20 -4.502 -7.900 6.029 1.00 0.00 C ATOM 239 CD1 PHE A 20 -3.137 -7.738 5.856 1.00 0.00 C ATOM 240 CD2 PHE A 20 -5.085 -7.441 7.199 1.00 0.00 C ATOM 241 CE1 PHE A 20 -2.368 -7.128 6.831 1.00 0.00 C ATOM 242 CE2 PHE A 20 -4.322 -6.830 8.176 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.962 -6.675 7.992 1.00 0.00 C ATOM 0 H PHE A 20 -3.651 -10.663 3.824 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.604 -10.429 5.999 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.995 -8.226 3.988 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.370 -8.241 5.076 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.668 -8.092 4.950 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -6.148 -7.562 7.349 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.305 -7.006 6.684 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.789 -6.474 9.083 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.364 -6.200 8.756 1.00 0.00 H new ATOM 253 N SER A 21 -7.391 -11.123 4.416 1.00 0.00 N ATOM 254 CA SER A 21 -8.379 -11.711 3.519 1.00 0.00 C ATOM 255 C SER A 21 -8.972 -10.652 2.595 1.00 0.00 C ATOM 256 O SER A 21 -9.142 -10.882 1.398 1.00 0.00 O ATOM 257 CB SER A 21 -9.494 -12.383 4.324 1.00 0.00 C ATOM 258 OG SER A 21 -10.619 -12.655 3.507 1.00 0.00 O ATOM 0 H SER A 21 -7.677 -11.088 5.394 1.00 0.00 H new ATOM 0 HA SER A 21 -7.878 -12.462 2.908 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.124 -13.311 4.760 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.789 -11.738 5.152 1.00 0.00 H new ATOM 0 HG SER A 21 -11.317 -13.086 4.044 1.00 0.00 H new ATOM 264 N GLU A 22 -9.284 -9.489 3.160 1.00 0.00 N ATOM 265 CA GLU A 22 -9.858 -8.394 2.387 1.00 0.00 C ATOM 266 C GLU A 22 -8.828 -7.293 2.156 1.00 0.00 C ATOM 267 O GLU A 22 -7.809 -7.229 2.843 1.00 0.00 O ATOM 268 CB GLU A 22 -11.082 -7.821 3.105 1.00 0.00 C ATOM 269 CG GLU A 22 -12.166 -8.851 3.377 1.00 0.00 C ATOM 270 CD GLU A 22 -13.137 -8.405 4.453 1.00 0.00 C ATOM 271 OE1 GLU A 22 -13.693 -7.294 4.326 1.00 0.00 O ATOM 272 OE2 GLU A 22 -13.340 -9.166 5.422 1.00 0.00 O ATOM 0 H GLU A 22 -9.149 -9.282 4.149 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.165 -8.788 1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.765 -7.381 4.051 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.501 -7.015 2.503 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.715 -9.047 2.456 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.702 -9.790 3.678 1.00 0.00 H new ATOM 279 N GLU A 23 -9.102 -6.428 1.184 1.00 0.00 N ATOM 280 CA GLU A 23 -8.198 -5.330 0.862 1.00 0.00 C ATOM 281 C GLU A 23 -8.322 -4.205 1.885 1.00 0.00 C ATOM 282 O GLU A 23 -7.324 -3.619 2.303 1.00 0.00 O ATOM 283 CB GLU A 23 -8.493 -4.794 -0.541 1.00 0.00 C ATOM 284 CG GLU A 23 -7.522 -3.717 -0.996 1.00 0.00 C ATOM 285 CD GLU A 23 -6.099 -4.226 -1.113 1.00 0.00 C ATOM 286 OE1 GLU A 23 -5.444 -4.405 -0.065 1.00 0.00 O ATOM 287 OE2 GLU A 23 -5.640 -4.445 -2.254 1.00 0.00 O ATOM 0 H GLU A 23 -9.942 -6.466 0.607 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.178 -5.712 0.891 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -8.464 -5.621 -1.251 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.506 -4.391 -0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.845 -3.327 -1.961 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.550 -2.886 -0.291 1.00 0.00 H new ATOM 294 N ALA A 24 -9.555 -3.909 2.284 1.00 0.00 N ATOM 295 CA ALA A 24 -9.810 -2.856 3.259 1.00 0.00 C ATOM 296 C ALA A 24 -9.111 -3.151 4.581 1.00 0.00 C ATOM 297 O ALA A 24 -8.601 -2.245 5.241 1.00 0.00 O ATOM 298 CB ALA A 24 -11.307 -2.690 3.476 1.00 0.00 C ATOM 0 H ALA A 24 -10.393 -4.384 1.947 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.405 -1.924 2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.483 -1.900 4.206 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.784 -2.425 2.533 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.727 -3.626 3.845 1.00 0.00 H new ATOM 304 N SER A 25 -9.092 -4.424 4.964 1.00 0.00 N ATOM 305 CA SER A 25 -8.459 -4.838 6.211 1.00 0.00 C ATOM 306 C SER A 25 -6.975 -4.484 6.210 1.00 0.00 C ATOM 307 O SER A 25 -6.459 -3.921 7.177 1.00 0.00 O ATOM 308 CB SER A 25 -8.636 -6.343 6.422 1.00 0.00 C ATOM 309 OG SER A 25 -8.352 -6.706 7.762 1.00 0.00 O ATOM 0 H SER A 25 -9.508 -5.186 4.429 1.00 0.00 H new ATOM 0 HA SER A 25 -8.942 -4.304 7.030 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.657 -6.631 6.172 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.977 -6.888 5.746 1.00 0.00 H new ATOM 0 HG SER A 25 -8.474 -7.672 7.872 1.00 0.00 H new ATOM 315 N LEU A 26 -6.294 -4.817 5.120 1.00 0.00 N ATOM 316 CA LEU A 26 -4.869 -4.534 4.992 1.00 0.00 C ATOM 317 C LEU A 26 -4.603 -3.034 5.052 1.00 0.00 C ATOM 318 O LEU A 26 -3.919 -2.549 5.954 1.00 0.00 O ATOM 319 CB LEU A 26 -4.331 -5.106 3.678 1.00 0.00 C ATOM 320 CG LEU A 26 -2.811 -5.234 3.574 1.00 0.00 C ATOM 321 CD1 LEU A 26 -2.434 -6.369 2.635 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.197 -3.923 3.103 1.00 0.00 C ATOM 0 H LEU A 26 -6.705 -5.283 4.312 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.354 -5.009 5.827 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.770 -6.092 3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.679 -4.475 2.861 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.416 -5.463 4.564 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.348 -6.445 2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.842 -7.306 3.014 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.841 -6.171 1.643 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.115 -4.032 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.598 -3.665 2.123 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.438 -3.132 3.814 1.00 0.00 H new ATOM 334 N LYS A 27 -5.150 -2.302 4.088 1.00 0.00 N ATOM 335 CA LYS A 27 -4.976 -0.855 4.032 1.00 0.00 C ATOM 336 C LYS A 27 -4.926 -0.259 5.435 1.00 0.00 C ATOM 337 O LYS A 27 -4.000 0.478 5.774 1.00 0.00 O ATOM 338 CB LYS A 27 -6.115 -0.214 3.235 1.00 0.00 C ATOM 339 CG LYS A 27 -5.924 -0.296 1.730 1.00 0.00 C ATOM 340 CD LYS A 27 -7.035 0.429 0.988 1.00 0.00 C ATOM 341 CE LYS A 27 -6.555 0.955 -0.357 1.00 0.00 C ATOM 342 NZ LYS A 27 -7.675 1.505 -1.169 1.00 0.00 N ATOM 0 H LYS A 27 -5.718 -2.687 3.334 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.029 -0.647 3.533 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.053 -0.701 3.501 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.206 0.833 3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.961 0.138 1.460 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.900 -1.341 1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.875 -0.249 0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.399 1.258 1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.807 1.731 -0.197 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.067 0.151 -0.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.307 1.853 -2.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.377 0.758 -1.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.125 2.289 -0.654 1.00 0.00 H new ATOM 356 N ARG A 28 -5.926 -0.584 6.248 1.00 0.00 N ATOM 357 CA ARG A 28 -5.995 -0.080 7.614 1.00 0.00 C ATOM 358 C ARG A 28 -4.707 -0.388 8.372 1.00 0.00 C ATOM 359 O ARG A 28 -4.041 0.516 8.879 1.00 0.00 O ATOM 360 CB ARG A 28 -7.190 -0.694 8.347 1.00 0.00 C ATOM 361 CG ARG A 28 -7.255 -0.327 9.820 1.00 0.00 C ATOM 362 CD ARG A 28 -7.636 1.133 10.015 1.00 0.00 C ATOM 363 NE ARG A 28 -9.077 1.341 9.904 1.00 0.00 N ATOM 364 CZ ARG A 28 -9.703 2.414 10.375 1.00 0.00 C ATOM 365 NH1 ARG A 28 -9.017 3.370 10.986 1.00 0.00 N ATOM 366 NH2 ARG A 28 -11.017 2.531 10.236 1.00 0.00 N ATOM 0 H ARG A 28 -6.700 -1.194 5.984 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.121 1.002 7.570 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.110 -0.370 7.860 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.144 -1.779 8.253 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.982 -0.964 10.323 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.288 -0.517 10.286 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.295 1.469 10.994 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.123 1.744 9.272 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.633 0.623 9.439 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.007 3.283 11.095 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.500 4.193 11.347 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.548 1.797 9.767 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.497 3.355 10.598 1.00 0.00 H new ATOM 380 N HIS A 29 -4.362 -1.669 8.447 1.00 0.00 N ATOM 381 CA HIS A 29 -3.154 -2.096 9.144 1.00 0.00 C ATOM 382 C HIS A 29 -1.958 -1.243 8.731 1.00 0.00 C ATOM 383 O HIS A 29 -1.219 -0.740 9.577 1.00 0.00 O ATOM 384 CB HIS A 29 -2.867 -3.570 8.855 1.00 0.00 C ATOM 385 CG HIS A 29 -1.428 -3.946 9.030 1.00 0.00 C ATOM 386 ND1 HIS A 29 -0.962 -4.656 10.116 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.349 -3.708 8.248 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.341 -4.837 9.996 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.737 -4.271 8.870 1.00 0.00 N ATOM 0 H HIS A 29 -4.902 -2.430 8.034 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.317 -1.968 10.214 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.478 -4.187 9.514 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.172 -3.797 7.833 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.534 -4.990 10.892 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.344 -3.174 7.309 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.974 -5.359 10.698 1.00 0.00 H new ATOM 397 N THR A 30 -1.774 -1.084 7.424 1.00 0.00 N ATOM 398 CA THR A 30 -0.668 -0.293 6.899 1.00 0.00 C ATOM 399 C THR A 30 -0.627 1.089 7.540 1.00 0.00 C ATOM 400 O THR A 30 0.439 1.582 7.909 1.00 0.00 O ATOM 401 CB THR A 30 -0.766 -0.135 5.370 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.822 -1.424 4.747 1.00 0.00 O ATOM 403 CG2 THR A 30 0.422 0.644 4.829 1.00 0.00 C ATOM 0 H THR A 30 -2.377 -1.493 6.710 1.00 0.00 H new ATOM 0 HA THR A 30 0.248 -0.831 7.143 1.00 0.00 H new ATOM 0 HB THR A 30 -1.677 0.418 5.142 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.886 -1.315 3.775 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.330 0.743 3.747 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.445 1.635 5.283 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.344 0.114 5.068 1.00 0.00 H new ATOM 411 N LEU A 31 -1.794 1.710 7.670 1.00 0.00 N ATOM 412 CA LEU A 31 -1.892 3.037 8.267 1.00 0.00 C ATOM 413 C LEU A 31 -1.688 2.971 9.777 1.00 0.00 C ATOM 414 O LEU A 31 -0.733 3.536 10.309 1.00 0.00 O ATOM 415 CB LEU A 31 -3.253 3.661 7.952 1.00 0.00 C ATOM 416 CG LEU A 31 -3.340 4.458 6.650 1.00 0.00 C ATOM 417 CD1 LEU A 31 -4.778 4.520 6.158 1.00 0.00 C ATOM 418 CD2 LEU A 31 -2.780 5.859 6.844 1.00 0.00 C ATOM 0 H LEU A 31 -2.686 1.316 7.370 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.106 3.659 7.839 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.996 2.865 7.918 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.528 4.319 8.776 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.740 3.950 5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.821 5.091 5.231 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.145 3.509 5.979 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.400 5.004 6.911 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.850 6.412 5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.352 6.376 7.614 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.736 5.794 7.150 1.00 0.00 H new ATOM 430 N GLN A 32 -2.592 2.275 10.461 1.00 0.00 N ATOM 431 CA GLN A 32 -2.509 2.134 11.910 1.00 0.00 C ATOM 432 C GLN A 32 -1.122 1.662 12.333 1.00 0.00 C ATOM 433 O GLN A 32 -0.430 2.337 13.096 1.00 0.00 O ATOM 434 CB GLN A 32 -3.570 1.151 12.409 1.00 0.00 C ATOM 435 CG GLN A 32 -3.573 0.974 13.919 1.00 0.00 C ATOM 436 CD GLN A 32 -4.450 1.990 14.623 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.909 2.959 14.016 1.00 0.00 O ATOM 438 NE2 GLN A 32 -4.689 1.775 15.912 1.00 0.00 N ATOM 0 H GLN A 32 -3.389 1.801 10.035 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.691 3.112 12.356 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.553 1.498 12.090 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.406 0.182 11.938 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.919 -0.030 14.163 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.553 1.059 14.293 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.289 0.959 16.376 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.273 2.425 16.438 1.00 0.00 H new ATOM 447 N THR A 33 -0.721 0.497 11.833 1.00 0.00 N ATOM 448 CA THR A 33 0.583 -0.066 12.160 1.00 0.00 C ATOM 449 C THR A 33 1.710 0.837 11.673 1.00 0.00 C ATOM 450 O THR A 33 2.600 1.205 12.441 1.00 0.00 O ATOM 451 CB THR A 33 0.760 -1.467 11.544 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.339 -2.307 11.913 1.00 0.00 O ATOM 453 CG2 THR A 33 2.065 -2.099 12.004 1.00 0.00 C ATOM 0 H THR A 33 -1.281 -0.075 11.200 1.00 0.00 H new ATOM 0 HA THR A 33 0.629 -0.146 13.246 1.00 0.00 H new ATOM 0 HB THR A 33 0.788 -1.362 10.459 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.086 -2.159 11.296 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.168 -3.087 11.556 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.902 -1.472 11.696 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.062 -2.191 13.090 1.00 0.00 H new ATOM 461 N HIS A 34 1.667 1.191 10.393 1.00 0.00 N ATOM 462 CA HIS A 34 2.685 2.054 9.804 1.00 0.00 C ATOM 463 C HIS A 34 2.087 3.394 9.388 1.00 0.00 C ATOM 464 O HIS A 34 1.811 3.623 8.210 1.00 0.00 O ATOM 465 CB HIS A 34 3.325 1.371 8.595 1.00 0.00 C ATOM 466 CG HIS A 34 3.605 -0.085 8.808 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.837 -0.564 9.203 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.804 -1.169 8.682 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.782 -1.880 9.308 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.559 -2.272 8.998 1.00 0.00 N ATOM 0 H HIS A 34 0.939 0.894 9.744 1.00 0.00 H new ATOM 0 HA HIS A 34 3.451 2.236 10.557 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.667 1.484 7.734 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.258 1.880 8.352 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.765 -1.167 8.388 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.598 -2.525 9.598 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.229 -3.237 8.994 1.00 0.00 H new