USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 15 CYS SG : rot 0:sc= -0.659 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.802 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.17 K(o=-9.8,f=-14!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -2.14 K(o=-9.8,f=-10!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -4.99! C(o=-9.8!,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ -122:sc= 0.0134 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= -0.139 (180deg=-0.648) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.82! C(o=-1.8!,f=-2.2!) USER MOD Single : A 33 LYS NZ :NH3+ -156:sc= -0.0537 (180deg=-0.373) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.475 11.953 -4.049 1.00 0.00 N ATOM 139 CA PHE A 13 4.122 10.653 -4.179 1.00 0.00 C ATOM 140 C PHE A 13 3.478 9.629 -3.249 1.00 0.00 C ATOM 141 O PHE A 13 3.279 9.889 -2.063 1.00 0.00 O ATOM 142 CB PHE A 13 5.616 10.770 -3.871 1.00 0.00 C ATOM 143 CG PHE A 13 6.361 11.648 -4.836 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.718 11.176 -6.089 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.702 12.946 -4.491 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.404 11.981 -6.978 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.387 13.756 -5.377 1.00 0.00 C ATOM 148 CZ PHE A 13 7.738 13.273 -6.622 1.00 0.00 C ATOM 0 HA PHE A 13 3.996 10.314 -5.207 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.741 11.164 -2.863 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.060 9.774 -3.881 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.457 10.167 -6.374 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.429 13.329 -3.519 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.679 11.600 -7.951 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.647 14.766 -5.096 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.273 13.904 -7.316 1.00 0.00 H new ATOM 158 N LYS A 14 3.154 8.463 -3.797 1.00 0.00 N ATOM 159 CA LYS A 14 2.533 7.398 -3.019 1.00 0.00 C ATOM 160 C LYS A 14 3.072 6.033 -3.437 1.00 0.00 C ATOM 161 O LYS A 14 3.340 5.794 -4.614 1.00 0.00 O ATOM 162 CB LYS A 14 1.012 7.432 -3.192 1.00 0.00 C ATOM 163 CG LYS A 14 0.358 8.658 -2.580 1.00 0.00 C ATOM 164 CD LYS A 14 -1.150 8.634 -2.761 1.00 0.00 C ATOM 165 CE LYS A 14 -1.820 7.731 -1.737 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.014 8.421 -0.431 1.00 0.00 N ATOM 0 H LYS A 14 3.311 8.231 -4.778 1.00 0.00 H new ATOM 0 HA LYS A 14 2.777 7.560 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.775 7.397 -4.255 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.583 6.538 -2.740 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.597 8.707 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.766 9.558 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.545 9.646 -2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.391 8.288 -3.766 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.786 7.401 -2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.214 6.837 -1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.533 7.885 0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.615 9.380 -0.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.030 8.480 -0.217 1.00 0.00 H new ATOM 180 N CYS A 15 3.228 5.141 -2.464 1.00 0.00 N ATOM 181 CA CYS A 15 3.734 3.800 -2.731 1.00 0.00 C ATOM 182 C CYS A 15 2.694 2.963 -3.471 1.00 0.00 C ATOM 183 O CYS A 15 1.503 3.020 -3.165 1.00 0.00 O ATOM 184 CB CYS A 15 4.122 3.109 -1.422 1.00 0.00 C ATOM 185 SG CYS A 15 4.993 1.525 -1.647 1.00 0.00 S ATOM 0 H CYS A 15 3.011 5.323 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 15 4.618 3.891 -3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.756 3.781 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.221 2.935 -0.834 1.00 0.00 H new ATOM 0 HG CYS A 15 5.121 1.276 -2.917 1.00 0.00 H new ATOM 190 N VAL A 16 3.154 2.186 -4.446 1.00 0.00 N ATOM 191 CA VAL A 16 2.265 1.336 -5.230 1.00 0.00 C ATOM 192 C VAL A 16 2.066 -0.018 -4.558 1.00 0.00 C ATOM 193 O VAL A 16 1.469 -0.926 -5.135 1.00 0.00 O ATOM 194 CB VAL A 16 2.810 1.116 -6.653 1.00 0.00 C ATOM 195 CG1 VAL A 16 4.016 0.190 -6.626 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.722 0.560 -7.560 1.00 0.00 C ATOM 0 H VAL A 16 4.137 2.127 -4.712 1.00 0.00 H new ATOM 0 HA VAL A 16 1.307 1.852 -5.292 1.00 0.00 H new ATOM 0 HB VAL A 16 3.129 2.078 -7.053 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.387 0.046 -7.641 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.800 0.632 -6.012 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.726 -0.773 -6.206 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.125 0.411 -8.562 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.370 -0.393 -7.164 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.891 1.263 -7.604 1.00 0.00 H new ATOM 206 N GLU A 17 2.570 -0.146 -3.335 1.00 0.00 N ATOM 207 CA GLU A 17 2.448 -1.390 -2.585 1.00 0.00 C ATOM 208 C GLU A 17 1.516 -1.216 -1.389 1.00 0.00 C ATOM 209 O GLU A 17 0.797 -2.140 -1.008 1.00 0.00 O ATOM 210 CB GLU A 17 3.824 -1.861 -2.108 1.00 0.00 C ATOM 211 CG GLU A 17 4.836 -2.018 -3.230 1.00 0.00 C ATOM 212 CD GLU A 17 4.641 -3.299 -4.018 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.052 -4.251 -3.464 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.077 -3.349 -5.187 1.00 0.00 O ATOM 0 H GLU A 17 3.067 0.597 -2.843 1.00 0.00 H new ATOM 0 HA GLU A 17 2.023 -2.143 -3.248 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.210 -1.148 -1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.714 -2.815 -1.593 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.759 -1.166 -3.905 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.842 -2.003 -2.811 1.00 0.00 H new ATOM 221 N CYS A 18 1.533 -0.024 -0.803 1.00 0.00 N ATOM 222 CA CYS A 18 0.690 0.274 0.350 1.00 0.00 C ATOM 223 C CYS A 18 -0.088 1.569 0.135 1.00 0.00 C ATOM 224 O CYS A 18 -1.209 1.720 0.618 1.00 0.00 O ATOM 225 CB CYS A 18 1.542 0.382 1.616 1.00 0.00 C ATOM 226 SG CYS A 18 2.893 1.599 1.501 1.00 0.00 S ATOM 0 H CYS A 18 2.121 0.752 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.023 -0.542 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.897 0.649 2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.967 -0.597 1.840 1.00 0.00 H new ATOM 0 HG CYS A 18 3.609 1.354 0.444 1.00 0.00 H new ATOM 231 N GLY A 19 0.516 2.502 -0.595 1.00 0.00 N ATOM 232 CA GLY A 19 -0.134 3.772 -0.862 1.00 0.00 C ATOM 233 C GLY A 19 0.341 4.873 0.066 1.00 0.00 C ATOM 234 O GLY A 19 -0.347 5.876 0.255 1.00 0.00 O ATOM 0 H GLY A 19 1.444 2.401 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.057 4.064 -1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.213 3.654 -0.758 1.00 0.00 H new ATOM 238 N LYS A 20 1.521 4.685 0.648 1.00 0.00 N ATOM 239 CA LYS A 20 2.089 5.670 1.561 1.00 0.00 C ATOM 240 C LYS A 20 2.066 7.063 0.942 1.00 0.00 C ATOM 241 O LYS A 20 1.568 7.253 -0.167 1.00 0.00 O ATOM 242 CB LYS A 20 3.524 5.287 1.929 1.00 0.00 C ATOM 243 CG LYS A 20 3.912 5.670 3.346 1.00 0.00 C ATOM 244 CD LYS A 20 5.057 4.815 3.862 1.00 0.00 C ATOM 245 CE LYS A 20 4.551 3.517 4.474 1.00 0.00 C ATOM 246 NZ LYS A 20 3.720 3.762 5.685 1.00 0.00 N ATOM 0 H LYS A 20 2.102 3.859 0.504 1.00 0.00 H new ATOM 0 HA LYS A 20 1.480 5.684 2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.647 4.211 1.806 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.210 5.768 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.200 6.721 3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.049 5.559 4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.742 4.590 3.044 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.623 5.374 4.607 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.964 2.972 3.735 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.399 2.885 4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.760 2.930 6.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.084 4.593 6.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.735 3.935 5.401 1.00 0.00 H new ATOM 260 N GLY A 21 2.612 8.037 1.665 1.00 0.00 N ATOM 261 CA GLY A 21 2.645 9.400 1.169 1.00 0.00 C ATOM 262 C GLY A 21 3.991 10.063 1.386 1.00 0.00 C ATOM 263 O GLY A 21 4.414 10.268 2.524 1.00 0.00 O ATOM 0 H GLY A 21 3.032 7.906 2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.410 9.402 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.871 9.984 1.668 1.00 0.00 H new ATOM 267 N PHE A 22 4.666 10.399 0.291 1.00 0.00 N ATOM 268 CA PHE A 22 5.973 11.040 0.366 1.00 0.00 C ATOM 269 C PHE A 22 5.915 12.460 -0.189 1.00 0.00 C ATOM 270 O PHE A 22 4.845 12.959 -0.537 1.00 0.00 O ATOM 271 CB PHE A 22 7.012 10.221 -0.403 1.00 0.00 C ATOM 272 CG PHE A 22 7.187 8.826 0.126 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.296 7.823 -0.220 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.242 8.519 0.969 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.455 6.538 0.264 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.406 7.236 1.456 1.00 0.00 C ATOM 277 CZ PHE A 22 7.511 6.245 1.105 1.00 0.00 C ATOM 0 H PHE A 22 4.329 10.238 -0.658 1.00 0.00 H new ATOM 0 HA PHE A 22 6.265 11.091 1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.719 10.169 -1.451 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.971 10.738 -0.366 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.468 8.048 -0.875 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.944 9.290 1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.755 5.764 -0.015 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.234 7.009 2.111 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.636 5.243 1.487 1.00 0.00 H new ATOM 287 N SER A 23 7.074 13.106 -0.269 1.00 0.00 N ATOM 288 CA SER A 23 7.156 14.470 -0.778 1.00 0.00 C ATOM 289 C SER A 23 8.076 14.542 -1.993 1.00 0.00 C ATOM 290 O SER A 23 7.888 15.376 -2.879 1.00 0.00 O ATOM 291 CB SER A 23 7.660 15.415 0.315 1.00 0.00 C ATOM 292 OG SER A 23 8.998 15.115 0.671 1.00 0.00 O ATOM 0 H SER A 23 7.969 12.707 0.012 1.00 0.00 H new ATOM 0 HA SER A 23 6.156 14.779 -1.083 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.595 16.446 -0.033 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.020 15.334 1.193 1.00 0.00 H new ATOM 0 HG SER A 23 9.297 15.734 1.370 1.00 0.00 H new ATOM 298 N ARG A 24 9.072 13.662 -2.026 1.00 0.00 N ATOM 299 CA ARG A 24 10.023 13.626 -3.131 1.00 0.00 C ATOM 300 C ARG A 24 9.924 12.306 -3.890 1.00 0.00 C ATOM 301 O ARG A 24 9.320 11.347 -3.411 1.00 0.00 O ATOM 302 CB ARG A 24 11.448 13.823 -2.611 1.00 0.00 C ATOM 303 CG ARG A 24 11.694 13.186 -1.253 1.00 0.00 C ATOM 304 CD ARG A 24 13.014 13.647 -0.653 1.00 0.00 C ATOM 305 NE ARG A 24 14.065 13.756 -1.662 1.00 0.00 N ATOM 306 CZ ARG A 24 15.168 14.478 -1.499 1.00 0.00 C ATOM 307 NH1 ARG A 24 15.363 15.150 -0.373 1.00 0.00 N ATOM 308 NH2 ARG A 24 16.078 14.528 -2.462 1.00 0.00 N ATOM 0 H ARG A 24 9.241 12.965 -1.301 1.00 0.00 H new ATOM 0 HA ARG A 24 9.778 14.438 -3.816 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.150 13.404 -3.332 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.658 14.891 -2.545 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.877 13.440 -0.577 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.698 12.101 -1.354 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.874 14.614 -0.169 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.325 12.945 0.121 1.00 0.00 H new ATOM 0 HE ARG A 24 13.945 13.250 -2.540 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.665 15.113 0.370 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.211 15.704 -0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 24 15.932 14.012 -3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.924 15.083 -2.335 1.00 0.00 H new ATOM 322 N ARG A 25 10.521 12.266 -5.077 1.00 0.00 N ATOM 323 CA ARG A 25 10.500 11.065 -5.903 1.00 0.00 C ATOM 324 C ARG A 25 11.674 10.152 -5.565 1.00 0.00 C ATOM 325 O ARG A 25 12.052 9.291 -6.360 1.00 0.00 O ATOM 326 CB ARG A 25 10.541 11.440 -7.386 1.00 0.00 C ATOM 327 CG ARG A 25 10.107 10.314 -8.310 1.00 0.00 C ATOM 328 CD ARG A 25 10.419 10.636 -9.764 1.00 0.00 C ATOM 329 NE ARG A 25 10.685 9.431 -10.546 1.00 0.00 N ATOM 330 CZ ARG A 25 11.277 9.443 -11.734 1.00 0.00 C ATOM 331 NH1 ARG A 25 11.664 10.590 -12.275 1.00 0.00 N ATOM 332 NH2 ARG A 25 11.485 8.305 -12.385 1.00 0.00 N ATOM 0 H ARG A 25 11.025 13.052 -5.488 1.00 0.00 H new ATOM 0 HA ARG A 25 9.574 10.528 -5.696 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.897 12.304 -7.552 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.555 11.743 -7.648 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.612 9.392 -8.024 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.037 10.140 -8.196 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.580 11.176 -10.204 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.284 11.297 -9.811 1.00 0.00 H new ATOM 0 HE ARG A 25 10.400 8.532 -10.158 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.507 11.467 -11.778 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.119 10.595 -13.188 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.190 7.420 -11.972 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.940 8.315 -13.298 1.00 0.00 H new ATOM 346 N SER A 26 12.247 10.346 -4.382 1.00 0.00 N ATOM 347 CA SER A 26 13.381 9.543 -3.941 1.00 0.00 C ATOM 348 C SER A 26 13.028 8.746 -2.688 1.00 0.00 C ATOM 349 O SER A 26 13.165 7.523 -2.658 1.00 0.00 O ATOM 350 CB SER A 26 14.591 10.438 -3.665 1.00 0.00 C ATOM 351 OG SER A 26 15.803 9.717 -3.812 1.00 0.00 O ATOM 0 H SER A 26 11.944 11.053 -3.711 1.00 0.00 H new ATOM 0 HA SER A 26 13.630 8.843 -4.738 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.584 11.286 -4.349 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.525 10.843 -2.655 1.00 0.00 H new ATOM 0 HG SER A 26 16.561 10.311 -3.632 1.00 0.00 H new ATOM 357 N ALA A 27 12.574 9.449 -1.656 1.00 0.00 N ATOM 358 CA ALA A 27 12.199 8.809 -0.401 1.00 0.00 C ATOM 359 C ALA A 27 11.200 7.681 -0.638 1.00 0.00 C ATOM 360 O ALA A 27 11.197 6.680 0.081 1.00 0.00 O ATOM 361 CB ALA A 27 11.622 9.834 0.563 1.00 0.00 C ATOM 0 H ALA A 27 12.457 10.462 -1.664 1.00 0.00 H new ATOM 0 HA ALA A 27 13.097 8.377 0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.346 9.342 1.496 1.00 0.00 H new ATOM 0 HB2 ALA A 27 12.367 10.603 0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.738 10.293 0.120 1.00 0.00 H new ATOM 367 N LEU A 28 10.354 7.848 -1.648 1.00 0.00 N ATOM 368 CA LEU A 28 9.349 6.844 -1.979 1.00 0.00 C ATOM 369 C LEU A 28 9.981 5.659 -2.703 1.00 0.00 C ATOM 370 O LEU A 28 9.550 4.519 -2.542 1.00 0.00 O ATOM 371 CB LEU A 28 8.250 7.460 -2.846 1.00 0.00 C ATOM 372 CG LEU A 28 7.444 6.482 -3.702 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.726 5.470 -2.823 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.450 7.233 -4.576 1.00 0.00 C ATOM 0 H LEU A 28 10.344 8.670 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 28 8.910 6.485 -1.048 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.560 7.997 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.706 8.198 -3.505 1.00 0.00 H new ATOM 0 HG LEU A 28 8.134 5.943 -4.352 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.158 4.782 -3.449 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.458 4.910 -2.241 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.047 5.991 -2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.885 6.522 -5.178 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.765 7.798 -3.944 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.987 7.918 -5.232 1.00 0.00 H new ATOM 386 N ASN A 29 11.007 5.939 -3.500 1.00 0.00 N ATOM 387 CA ASN A 29 11.700 4.896 -4.248 1.00 0.00 C ATOM 388 C ASN A 29 12.490 3.987 -3.311 1.00 0.00 C ATOM 389 O ASN A 29 12.624 2.789 -3.558 1.00 0.00 O ATOM 390 CB ASN A 29 12.639 5.520 -5.283 1.00 0.00 C ATOM 391 CG ASN A 29 11.920 5.890 -6.566 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.953 5.238 -6.960 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.392 6.942 -7.225 1.00 0.00 N ATOM 0 H ASN A 29 11.377 6.879 -3.645 1.00 0.00 H new ATOM 0 HA ASN A 29 10.951 4.294 -4.762 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.102 6.411 -4.859 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.443 4.820 -5.509 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.950 7.239 -8.095 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.196 7.453 -6.861 1.00 0.00 H new ATOM 400 N VAL A 30 13.010 4.567 -2.234 1.00 0.00 N ATOM 401 CA VAL A 30 13.785 3.810 -1.258 1.00 0.00 C ATOM 402 C VAL A 30 12.882 2.928 -0.403 1.00 0.00 C ATOM 403 O VAL A 30 13.216 1.780 -0.108 1.00 0.00 O ATOM 404 CB VAL A 30 14.593 4.743 -0.337 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.680 5.768 0.318 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.342 3.937 0.713 1.00 0.00 C ATOM 0 H VAL A 30 12.909 5.558 -2.015 1.00 0.00 H new ATOM 0 HA VAL A 30 14.474 3.181 -1.821 1.00 0.00 H new ATOM 0 HB VAL A 30 15.325 5.278 -0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.268 6.418 0.965 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.193 6.366 -0.452 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.923 5.255 0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.908 4.612 1.355 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.630 3.374 1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.026 3.246 0.221 1.00 0.00 H new ATOM 416 N HIS A 31 11.734 3.471 -0.009 1.00 0.00 N ATOM 417 CA HIS A 31 10.781 2.733 0.812 1.00 0.00 C ATOM 418 C HIS A 31 10.242 1.520 0.060 1.00 0.00 C ATOM 419 O HIS A 31 9.791 0.549 0.669 1.00 0.00 O ATOM 420 CB HIS A 31 9.626 3.643 1.231 1.00 0.00 C ATOM 421 CG HIS A 31 8.362 2.901 1.543 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.173 2.196 2.713 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.220 2.759 0.831 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.970 1.651 2.706 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.371 1.977 1.576 1.00 0.00 N ATOM 0 H HIS A 31 11.442 4.419 -0.245 1.00 0.00 H new ATOM 0 HA HIS A 31 11.301 2.384 1.704 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.926 4.217 2.107 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.430 4.359 0.433 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.014 3.182 -0.141 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.548 1.042 3.492 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.430 1.694 1.301 1.00 0.00 H new ATOM 433 N HIS A 32 10.290 1.583 -1.267 1.00 0.00 N ATOM 434 CA HIS A 32 9.807 0.489 -2.102 1.00 0.00 C ATOM 435 C HIS A 32 10.640 -0.770 -1.885 1.00 0.00 C ATOM 436 O HIS A 32 10.100 -1.868 -1.745 1.00 0.00 O ATOM 437 CB HIS A 32 9.844 0.891 -3.577 1.00 0.00 C ATOM 438 CG HIS A 32 8.565 1.499 -4.065 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.162 1.448 -5.382 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.597 2.174 -3.402 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.001 2.066 -5.510 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.636 2.516 -4.322 1.00 0.00 N ATOM 0 H HIS A 32 10.658 2.380 -1.787 1.00 0.00 H new ATOM 0 HA HIS A 32 8.777 0.275 -1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.656 1.601 -3.731 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.071 0.011 -4.179 1.00 0.00 H new ATOM 0 HD1 HIS A 32 8.679 1.003 -6.140 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.583 2.401 -2.346 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.445 2.183 -6.429 1.00 0.00 H new ATOM 450 N LYS A 33 11.958 -0.605 -1.858 1.00 0.00 N ATOM 451 CA LYS A 33 12.867 -1.727 -1.657 1.00 0.00 C ATOM 452 C LYS A 33 12.401 -2.603 -0.498 1.00 0.00 C ATOM 453 O LYS A 33 12.562 -3.824 -0.526 1.00 0.00 O ATOM 454 CB LYS A 33 14.285 -1.219 -1.389 1.00 0.00 C ATOM 455 CG LYS A 33 15.029 -0.799 -2.645 1.00 0.00 C ATOM 456 CD LYS A 33 14.812 0.673 -2.954 1.00 0.00 C ATOM 457 CE LYS A 33 15.975 1.253 -3.745 1.00 0.00 C ATOM 458 NZ LYS A 33 17.222 1.315 -2.932 1.00 0.00 N ATOM 0 H LYS A 33 12.421 0.297 -1.973 1.00 0.00 H new ATOM 0 HA LYS A 33 12.869 -2.329 -2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.235 -0.371 -0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.853 -2.001 -0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.094 -0.993 -2.520 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.692 -1.402 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.889 0.795 -3.520 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.691 1.227 -2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.150 0.645 -4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.716 2.254 -4.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.851 2.049 -3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.983 1.546 -1.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.704 0.394 -2.965 1.00 0.00 H new ATOM 472 N LEU A 34 11.823 -1.973 0.519 1.00 0.00 N ATOM 473 CA LEU A 34 11.332 -2.696 1.687 1.00 0.00 C ATOM 474 C LEU A 34 10.274 -3.719 1.289 1.00 0.00 C ATOM 475 O LEU A 34 10.214 -4.816 1.847 1.00 0.00 O ATOM 476 CB LEU A 34 10.753 -1.718 2.710 1.00 0.00 C ATOM 477 CG LEU A 34 11.683 -0.592 3.164 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.907 0.463 3.937 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.820 -1.148 4.010 1.00 0.00 C ATOM 0 H LEU A 34 11.683 -0.963 0.558 1.00 0.00 H new ATOM 0 HA LEU A 34 12.172 -3.226 2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.854 -1.271 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.444 -2.284 3.589 1.00 0.00 H new ATOM 0 HG LEU A 34 12.112 -0.122 2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.585 1.256 4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.129 0.883 3.299 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.449 0.007 4.815 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.472 -0.333 4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.410 -1.645 4.889 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.393 -1.865 3.423 1.00 0.00 H new ATOM 491 N HIS A 35 9.440 -3.355 0.320 1.00 0.00 N ATOM 492 CA HIS A 35 8.385 -4.243 -0.155 1.00 0.00 C ATOM 493 C HIS A 35 8.974 -5.431 -0.909 1.00 0.00 C ATOM 494 O HIS A 35 8.802 -6.583 -0.507 1.00 0.00 O ATOM 495 CB HIS A 35 7.416 -3.480 -1.058 1.00 0.00 C ATOM 496 CG HIS A 35 6.390 -2.691 -0.305 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.273 -3.262 0.268 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.317 -1.368 -0.030 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.557 -2.323 0.861 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.169 -1.165 0.695 1.00 0.00 N ATOM 0 H HIS A 35 9.474 -2.451 -0.152 1.00 0.00 H new ATOM 0 HA HIS A 35 7.842 -4.619 0.712 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.984 -2.805 -1.698 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.909 -4.188 -1.713 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.029 -0.612 -0.326 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.629 -2.477 1.391 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.842 -0.266 1.048 1.00 0.00 H new