USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 496 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 25 HIS : no HD1:sc= -0.83 K(o=-1.3,f=-5) USER MOD Set 1.2: A 48 GLN : amide:sc= -0.42 K(o=-1.3,f=-3.1) USER MOD Set 2.1: A 31 THR OG1 : rot 122:sc= 0.326 USER MOD Set 2.2: A 37 GLN :FLIP amide:sc= -0.464 F(o=-1.8,f=-0.14) USER MOD Set 3.1: A 16 SER OG : rot 72:sc= 0.0435 USER MOD Set 3.2: A 17 HIS : no HD1:sc= 0.0423 X(o=0.086,f=0.0049) USER MOD Single : A 22 ASN : amide:sc= -3.1! C(o=-3.1!,f=-7.1!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc=-0.00117 (180deg=-0.057) USER MOD Single : A 30 ASN : amide:sc= -0.0872 X(o=-0.087,f=-0.016) USER MOD Single : A 33 ASN : amide:sc= -1.4 K(o=-1.4,f=-2.6!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0499 X(o=-0.05,f=0) USER MOD Single : A 45 ASN : amide:sc= -1.4 X(o=-1.4,f=-1.1) USER MOD Single : A 46 ASN : amide:sc= -0.318 X(o=-0.32,f=-0.17) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 1.45 K(o=1.4,f=-0.16) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 166:sc= -0.0204 (180deg=-0.189) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 12.066 -6.631 2.564 1.00 25.43 N ATOM 140 CA CYS A 9 11.254 -5.584 2.033 1.00 62.22 C ATOM 141 C CYS A 9 9.957 -5.518 2.836 1.00 1.52 C ATOM 142 O CYS A 9 9.438 -6.555 3.269 1.00 33.52 O ATOM 143 CB CYS A 9 10.955 -5.867 0.558 1.00 55.12 C ATOM 144 SG CYS A 9 12.442 -6.201 -0.458 1.00 50.12 S ATOM 0 HA CYS A 9 11.774 -4.628 2.104 1.00 62.22 H new ATOM 0 HB2 CYS A 9 10.284 -6.723 0.493 1.00 55.12 H new ATOM 0 HB3 CYS A 9 10.424 -5.013 0.136 1.00 55.12 H new ATOM 149 N PRO A 10 9.431 -4.297 3.070 1.00 63.33 N ATOM 150 CA PRO A 10 8.196 -4.068 3.870 1.00 13.33 C ATOM 151 C PRO A 10 6.959 -4.798 3.336 1.00 41.30 C ATOM 152 O PRO A 10 5.997 -5.032 4.071 1.00 51.31 O ATOM 153 CB PRO A 10 7.983 -2.557 3.750 1.00 63.03 C ATOM 154 CG PRO A 10 9.332 -2.008 3.470 1.00 70.03 C ATOM 155 CD PRO A 10 10.019 -3.023 2.619 1.00 4.42 C ATOM 0 HA PRO A 10 8.319 -4.444 4.886 1.00 13.33 H new ATOM 0 HB2 PRO A 10 7.284 -2.318 2.949 1.00 63.03 H new ATOM 0 HB3 PRO A 10 7.569 -2.141 4.669 1.00 63.03 H new ATOM 0 HG2 PRO A 10 9.264 -1.049 2.956 1.00 70.03 H new ATOM 0 HG3 PRO A 10 9.883 -1.836 4.395 1.00 70.03 H new ATOM 0 HD2 PRO A 10 9.837 -2.849 1.559 1.00 4.42 H new ATOM 0 HD3 PRO A 10 11.099 -3.005 2.764 1.00 4.42 H new ATOM 163 N CYS A 11 6.990 -5.147 2.084 1.00 53.40 N ATOM 164 CA CYS A 11 5.876 -5.796 1.438 1.00 53.10 C ATOM 165 C CYS A 11 6.265 -7.107 0.798 1.00 65.02 C ATOM 166 O CYS A 11 7.408 -7.289 0.358 1.00 3.14 O ATOM 167 CB CYS A 11 5.256 -4.865 0.409 1.00 23.43 C ATOM 168 SG CYS A 11 4.435 -3.424 1.140 1.00 4.04 S ATOM 0 H CYS A 11 7.792 -4.991 1.474 1.00 53.40 H new ATOM 0 HA CYS A 11 5.141 -6.026 2.209 1.00 53.10 H new ATOM 0 HB2 CYS A 11 6.033 -4.523 -0.274 1.00 23.43 H new ATOM 0 HB3 CYS A 11 4.532 -5.423 -0.185 1.00 23.43 H new ATOM 173 N ARG A 12 5.316 -8.022 0.766 1.00 74.13 N ATOM 174 CA ARG A 12 5.493 -9.303 0.123 1.00 20.32 C ATOM 175 C ARG A 12 5.140 -9.117 -1.333 1.00 13.24 C ATOM 176 O ARG A 12 5.943 -9.365 -2.228 1.00 34.01 O ATOM 177 CB ARG A 12 4.528 -10.340 0.720 1.00 44.15 C ATOM 178 CG ARG A 12 4.591 -10.490 2.228 1.00 64.14 C ATOM 179 CD ARG A 12 3.614 -11.555 2.710 1.00 50.42 C ATOM 180 NE ARG A 12 3.939 -12.900 2.183 1.00 20.32 N ATOM 181 CZ ARG A 12 3.113 -13.956 2.221 1.00 63.53 C ATOM 182 NH1 ARG A 12 1.891 -13.838 2.731 1.00 62.14 N ATOM 183 NH2 ARG A 12 3.516 -15.125 1.742 1.00 21.20 N ATOM 0 H ARG A 12 4.397 -7.894 1.189 1.00 74.13 H new ATOM 0 HA ARG A 12 6.517 -9.652 0.259 1.00 20.32 H new ATOM 0 HB2 ARG A 12 3.510 -10.068 0.440 1.00 44.15 H new ATOM 0 HB3 ARG A 12 4.735 -11.309 0.266 1.00 44.15 H new ATOM 0 HG2 ARG A 12 5.604 -10.757 2.529 1.00 64.14 H new ATOM 0 HG3 ARG A 12 4.359 -9.536 2.702 1.00 64.14 H new ATOM 0 HD2 ARG A 12 3.621 -11.584 3.800 1.00 50.42 H new ATOM 0 HD3 ARG A 12 2.604 -11.282 2.404 1.00 50.42 H new ATOM 0 HE ARG A 12 4.858 -13.033 1.760 1.00 20.32 H new ATOM 0 HH11 ARG A 12 1.576 -12.940 3.097 1.00 62.14 H new ATOM 0 HH12 ARG A 12 1.269 -14.646 2.756 1.00 62.14 H new ATOM 0 HH21 ARG A 12 4.451 -15.219 1.346 1.00 21.20 H new ATOM 0 HH22 ARG A 12 2.891 -15.930 1.769 1.00 21.20 H new ATOM 197 N PHE A 13 3.927 -8.651 -1.545 1.00 4.13 N ATOM 198 CA PHE A 13 3.383 -8.393 -2.852 1.00 13.30 C ATOM 199 C PHE A 13 2.602 -7.102 -2.788 1.00 64.34 C ATOM 200 O PHE A 13 2.487 -6.501 -1.719 1.00 42.54 O ATOM 201 CB PHE A 13 2.453 -9.540 -3.304 1.00 12.42 C ATOM 202 CG PHE A 13 3.123 -10.880 -3.399 1.00 35.02 C ATOM 203 CD1 PHE A 13 3.848 -11.227 -4.528 1.00 0.32 C ATOM 204 CD2 PHE A 13 3.037 -11.787 -2.358 1.00 2.25 C ATOM 205 CE1 PHE A 13 4.471 -12.456 -4.614 1.00 32.43 C ATOM 206 CE2 PHE A 13 3.658 -13.013 -2.438 1.00 24.25 C ATOM 207 CZ PHE A 13 4.377 -13.351 -3.567 1.00 23.24 C ATOM 0 H PHE A 13 3.278 -8.437 -0.788 1.00 4.13 H new ATOM 0 HA PHE A 13 4.196 -8.319 -3.574 1.00 13.30 H new ATOM 0 HB2 PHE A 13 1.620 -9.613 -2.605 1.00 12.42 H new ATOM 0 HB3 PHE A 13 2.032 -9.288 -4.277 1.00 12.42 H new ATOM 0 HD1 PHE A 13 3.926 -10.529 -5.349 1.00 0.32 H new ATOM 0 HD2 PHE A 13 2.476 -11.530 -1.472 1.00 2.25 H new ATOM 0 HE1 PHE A 13 5.031 -12.717 -5.500 1.00 32.43 H new ATOM 0 HE2 PHE A 13 3.583 -13.711 -1.617 1.00 24.25 H new ATOM 0 HZ PHE A 13 4.864 -14.313 -3.631 1.00 23.24 H new ATOM 217 N PHE A 14 2.076 -6.681 -3.901 1.00 64.13 N ATOM 218 CA PHE A 14 1.306 -5.461 -3.975 1.00 33.43 C ATOM 219 C PHE A 14 0.003 -5.766 -4.645 1.00 54.10 C ATOM 220 O PHE A 14 -0.069 -6.666 -5.489 1.00 53.51 O ATOM 221 CB PHE A 14 2.045 -4.423 -4.805 1.00 21.52 C ATOM 222 CG PHE A 14 3.436 -4.127 -4.347 1.00 64.54 C ATOM 223 CD1 PHE A 14 3.662 -3.324 -3.262 1.00 51.40 C ATOM 224 CD2 PHE A 14 4.516 -4.654 -5.016 1.00 43.22 C ATOM 225 CE1 PHE A 14 4.932 -3.047 -2.842 1.00 41.01 C ATOM 226 CE2 PHE A 14 5.795 -4.384 -4.607 1.00 74.44 C ATOM 227 CZ PHE A 14 6.008 -3.577 -3.513 1.00 12.10 C ATOM 0 H PHE A 14 2.166 -7.172 -4.790 1.00 64.13 H new ATOM 0 HA PHE A 14 1.148 -5.071 -2.970 1.00 33.43 H new ATOM 0 HB2 PHE A 14 2.084 -4.766 -5.839 1.00 21.52 H new ATOM 0 HB3 PHE A 14 1.471 -3.497 -4.798 1.00 21.52 H new ATOM 0 HD1 PHE A 14 2.823 -2.902 -2.729 1.00 51.40 H new ATOM 0 HD2 PHE A 14 4.354 -5.289 -5.875 1.00 43.22 H new ATOM 0 HE1 PHE A 14 5.090 -2.412 -1.983 1.00 41.01 H new ATOM 0 HE2 PHE A 14 6.634 -4.803 -5.142 1.00 74.44 H new ATOM 0 HZ PHE A 14 7.014 -3.362 -3.184 1.00 12.10 H new ATOM 237 N GLU A 15 -1.010 -5.057 -4.282 1.00 4.24 N ATOM 238 CA GLU A 15 -2.276 -5.225 -4.841 1.00 42.33 C ATOM 239 C GLU A 15 -2.314 -4.586 -6.229 1.00 2.24 C ATOM 240 O GLU A 15 -1.921 -3.424 -6.408 1.00 3.15 O ATOM 241 CB GLU A 15 -3.276 -4.601 -3.908 1.00 44.14 C ATOM 242 CG GLU A 15 -4.677 -4.690 -4.361 1.00 53.33 C ATOM 243 CD GLU A 15 -5.133 -6.096 -4.580 1.00 23.54 C ATOM 244 OE1 GLU A 15 -5.591 -6.727 -3.617 1.00 20.54 O ATOM 245 OE2 GLU A 15 -5.047 -6.585 -5.723 1.00 3.31 O ATOM 0 H GLU A 15 -0.963 -4.330 -3.568 1.00 4.24 H new ATOM 0 HA GLU A 15 -2.517 -6.280 -4.967 1.00 42.33 H new ATOM 0 HB2 GLU A 15 -3.192 -5.081 -2.933 1.00 44.14 H new ATOM 0 HB3 GLU A 15 -3.019 -3.551 -3.770 1.00 44.14 H new ATOM 0 HG2 GLU A 15 -5.323 -4.216 -3.622 1.00 53.33 H new ATOM 0 HG3 GLU A 15 -4.789 -4.129 -5.289 1.00 53.33 H new ATOM 252 N SER A 16 -2.775 -5.348 -7.186 1.00 74.10 N ATOM 253 CA SER A 16 -2.829 -4.921 -8.550 1.00 63.35 C ATOM 254 C SER A 16 -4.164 -4.258 -8.869 1.00 31.13 C ATOM 255 O SER A 16 -4.337 -3.675 -9.939 1.00 0.14 O ATOM 256 CB SER A 16 -2.583 -6.120 -9.462 1.00 20.35 C ATOM 257 OG SER A 16 -3.498 -7.178 -9.171 1.00 44.33 O ATOM 0 H SER A 16 -3.127 -6.293 -7.033 1.00 74.10 H new ATOM 0 HA SER A 16 -2.052 -4.176 -8.719 1.00 63.35 H new ATOM 0 HB2 SER A 16 -2.690 -5.818 -10.504 1.00 20.35 H new ATOM 0 HB3 SER A 16 -1.560 -6.474 -9.336 1.00 20.35 H new ATOM 0 HG SER A 16 -4.393 -6.933 -9.487 1.00 44.33 H new ATOM 263 N HIS A 17 -5.111 -4.364 -7.955 1.00 5.40 N ATOM 264 CA HIS A 17 -6.414 -3.751 -8.140 1.00 72.11 C ATOM 265 C HIS A 17 -6.884 -3.084 -6.865 1.00 75.23 C ATOM 266 O HIS A 17 -7.311 -3.759 -5.927 1.00 10.41 O ATOM 267 CB HIS A 17 -7.462 -4.773 -8.611 1.00 43.25 C ATOM 268 CG HIS A 17 -7.191 -5.332 -9.962 1.00 34.23 C ATOM 269 ND1 HIS A 17 -6.711 -6.599 -10.170 1.00 11.34 N ATOM 270 CD2 HIS A 17 -7.338 -4.783 -11.190 1.00 4.11 C ATOM 271 CE1 HIS A 17 -6.572 -6.803 -11.456 1.00 0.51 C ATOM 272 NE2 HIS A 17 -6.944 -5.722 -12.099 1.00 11.45 N ATOM 0 H HIS A 17 -5.002 -4.870 -7.076 1.00 5.40 H new ATOM 0 HA HIS A 17 -6.303 -2.994 -8.917 1.00 72.11 H new ATOM 0 HB2 HIS A 17 -7.507 -5.591 -7.892 1.00 43.25 H new ATOM 0 HB3 HIS A 17 -8.443 -4.298 -8.615 1.00 43.25 H new ATOM 0 HD2 HIS A 17 -7.699 -3.789 -11.410 1.00 4.11 H new ATOM 0 HE1 HIS A 17 -6.210 -7.712 -11.912 1.00 0.51 H new ATOM 0 HE2 HIS A 17 -6.940 -5.603 -13.112 1.00 11.45 H new ATOM 281 N VAL A 18 -6.790 -1.775 -6.810 1.00 54.04 N ATOM 282 CA VAL A 18 -7.220 -1.033 -5.630 1.00 62.42 C ATOM 283 C VAL A 18 -8.180 0.052 -6.053 1.00 55.21 C ATOM 284 O VAL A 18 -7.925 0.753 -7.038 1.00 31.25 O ATOM 285 CB VAL A 18 -6.032 -0.345 -4.888 1.00 52.34 C ATOM 286 CG1 VAL A 18 -6.503 0.319 -3.592 1.00 71.51 C ATOM 287 CG2 VAL A 18 -4.914 -1.318 -4.605 1.00 53.44 C ATOM 0 H VAL A 18 -6.421 -1.196 -7.564 1.00 54.04 H new ATOM 0 HA VAL A 18 -7.683 -1.751 -4.953 1.00 62.42 H new ATOM 0 HB VAL A 18 -5.643 0.428 -5.551 1.00 52.34 H new ATOM 0 HG11 VAL A 18 -5.655 0.790 -3.096 1.00 71.51 H new ATOM 0 HG12 VAL A 18 -7.254 1.074 -3.822 1.00 71.51 H new ATOM 0 HG13 VAL A 18 -6.936 -0.434 -2.934 1.00 71.51 H new ATOM 0 HG21 VAL A 18 -4.105 -0.802 -4.088 1.00 53.44 H new ATOM 0 HG22 VAL A 18 -5.287 -2.128 -3.979 1.00 53.44 H new ATOM 0 HG23 VAL A 18 -4.541 -1.727 -5.544 1.00 53.44 H new ATOM 297 N ALA A 19 -9.266 0.193 -5.333 1.00 73.33 N ATOM 298 CA ALA A 19 -10.205 1.238 -5.607 1.00 23.51 C ATOM 299 C ALA A 19 -9.876 2.412 -4.710 1.00 64.42 C ATOM 300 O ALA A 19 -9.678 2.237 -3.506 1.00 11.00 O ATOM 301 CB ALA A 19 -11.626 0.753 -5.354 1.00 54.15 C ATOM 0 H ALA A 19 -9.517 -0.410 -4.549 1.00 73.33 H new ATOM 0 HA ALA A 19 -10.139 1.538 -6.653 1.00 23.51 H new ATOM 0 HB1 ALA A 19 -12.329 1.559 -5.567 1.00 54.15 H new ATOM 0 HB2 ALA A 19 -11.841 -0.097 -6.002 1.00 54.15 H new ATOM 0 HB3 ALA A 19 -11.727 0.449 -4.312 1.00 54.15 H new ATOM 307 N ARG A 20 -9.816 3.600 -5.274 1.00 45.31 N ATOM 308 CA ARG A 20 -9.478 4.795 -4.507 1.00 10.03 C ATOM 309 C ARG A 20 -10.613 5.152 -3.539 1.00 62.13 C ATOM 310 O ARG A 20 -10.441 5.906 -2.588 1.00 74.02 O ATOM 311 CB ARG A 20 -9.130 5.947 -5.448 1.00 72.42 C ATOM 312 CG ARG A 20 -8.630 7.217 -4.764 1.00 52.40 C ATOM 313 CD ARG A 20 -8.107 8.193 -5.795 1.00 74.13 C ATOM 314 NE ARG A 20 -7.618 9.445 -5.212 1.00 70.34 N ATOM 315 CZ ARG A 20 -7.301 10.546 -5.920 1.00 62.13 C ATOM 316 NH1 ARG A 20 -7.408 10.555 -7.251 1.00 75.05 N ATOM 317 NH2 ARG A 20 -6.876 11.631 -5.291 1.00 0.14 N ATOM 0 H ARG A 20 -9.996 3.771 -6.263 1.00 45.31 H new ATOM 0 HA ARG A 20 -8.594 4.595 -3.901 1.00 10.03 H new ATOM 0 HB2 ARG A 20 -8.367 5.606 -6.147 1.00 72.42 H new ATOM 0 HB3 ARG A 20 -10.014 6.194 -6.036 1.00 72.42 H new ATOM 0 HG2 ARG A 20 -9.439 7.676 -4.196 1.00 52.40 H new ATOM 0 HG3 ARG A 20 -7.841 6.970 -4.053 1.00 52.40 H new ATOM 0 HD2 ARG A 20 -7.300 7.721 -6.355 1.00 74.13 H new ATOM 0 HD3 ARG A 20 -8.900 8.418 -6.508 1.00 74.13 H new ATOM 0 HE ARG A 20 -7.510 9.486 -4.199 1.00 70.34 H new ATOM 0 HH11 ARG A 20 -7.733 9.722 -7.742 1.00 75.05 H new ATOM 0 HH12 ARG A 20 -7.165 11.395 -7.777 1.00 75.05 H new ATOM 0 HH21 ARG A 20 -6.790 11.630 -4.275 1.00 0.14 H new ATOM 0 HH22 ARG A 20 -6.635 12.467 -5.823 1.00 0.14 H new ATOM 331 N ALA A 21 -11.759 4.579 -3.778 1.00 44.11 N ATOM 332 CA ALA A 21 -12.883 4.738 -2.892 1.00 45.13 C ATOM 333 C ALA A 21 -12.729 3.825 -1.673 1.00 61.24 C ATOM 334 O ALA A 21 -13.412 3.998 -0.670 1.00 54.33 O ATOM 335 CB ALA A 21 -14.180 4.427 -3.618 1.00 11.11 C ATOM 0 H ALA A 21 -11.943 3.989 -4.590 1.00 44.11 H new ATOM 0 HA ALA A 21 -12.914 5.774 -2.554 1.00 45.13 H new ATOM 0 HB1 ALA A 21 -15.019 4.552 -2.934 1.00 11.11 H new ATOM 0 HB2 ALA A 21 -14.296 5.106 -4.463 1.00 11.11 H new ATOM 0 HB3 ALA A 21 -14.157 3.399 -3.980 1.00 11.11 H new ATOM 341 N ASN A 22 -11.819 2.861 -1.760 1.00 15.41 N ATOM 342 CA ASN A 22 -11.628 1.908 -0.681 1.00 21.23 C ATOM 343 C ASN A 22 -10.288 2.145 0.026 1.00 12.10 C ATOM 344 O ASN A 22 -9.928 1.425 0.949 1.00 75.23 O ATOM 345 CB ASN A 22 -11.653 0.487 -1.229 1.00 42.52 C ATOM 346 CG ASN A 22 -11.734 -0.565 -0.134 1.00 22.22 C ATOM 347 OD1 ASN A 22 -12.392 -0.373 0.908 1.00 72.43 O ATOM 348 ND2 ASN A 22 -11.021 -1.623 -0.308 1.00 43.10 N ATOM 0 H ASN A 22 -11.206 2.722 -2.564 1.00 15.41 H new ATOM 0 HA ASN A 22 -12.438 2.044 0.035 1.00 21.23 H new ATOM 0 HB2 ASN A 22 -12.506 0.375 -1.898 1.00 42.52 H new ATOM 0 HB3 ASN A 22 -10.756 0.316 -1.825 1.00 42.52 H new ATOM 0 HD21 ASN A 22 -10.982 -2.337 0.419 1.00 43.10 H new ATOM 0 HD22 ASN A 22 -10.495 -1.747 -1.173 1.00 43.10 H new ATOM 355 N VAL A 23 -9.554 3.153 -0.394 1.00 60.12 N ATOM 356 CA VAL A 23 -8.267 3.424 0.221 1.00 45.43 C ATOM 357 C VAL A 23 -8.416 4.332 1.449 1.00 44.42 C ATOM 358 O VAL A 23 -8.847 5.485 1.358 1.00 61.23 O ATOM 359 CB VAL A 23 -7.204 3.980 -0.787 1.00 20.02 C ATOM 360 CG1 VAL A 23 -7.607 5.316 -1.393 1.00 40.13 C ATOM 361 CG2 VAL A 23 -5.848 4.077 -0.125 1.00 10.15 C ATOM 0 H VAL A 23 -9.818 3.790 -1.146 1.00 60.12 H new ATOM 0 HA VAL A 23 -7.881 2.462 0.558 1.00 45.43 H new ATOM 0 HB VAL A 23 -7.148 3.270 -1.612 1.00 20.02 H new ATOM 0 HG11 VAL A 23 -6.832 5.651 -2.083 1.00 40.13 H new ATOM 0 HG12 VAL A 23 -8.548 5.202 -1.931 1.00 40.13 H new ATOM 0 HG13 VAL A 23 -7.730 6.053 -0.600 1.00 40.13 H new ATOM 0 HG21 VAL A 23 -5.121 4.465 -0.839 1.00 10.15 H new ATOM 0 HG22 VAL A 23 -5.909 4.748 0.732 1.00 10.15 H new ATOM 0 HG23 VAL A 23 -5.535 3.088 0.210 1.00 10.15 H new ATOM 371 N LYS A 24 -8.103 3.783 2.587 1.00 34.02 N ATOM 372 CA LYS A 24 -8.176 4.487 3.834 1.00 34.51 C ATOM 373 C LYS A 24 -6.965 5.407 4.008 1.00 2.43 C ATOM 374 O LYS A 24 -7.092 6.632 3.921 1.00 64.52 O ATOM 375 CB LYS A 24 -8.311 3.481 4.997 1.00 14.41 C ATOM 376 CG LYS A 24 -8.349 4.084 6.388 1.00 30.14 C ATOM 377 CD LYS A 24 -9.477 5.075 6.540 1.00 44.14 C ATOM 378 CE LYS A 24 -9.499 5.678 7.934 1.00 12.14 C ATOM 379 NZ LYS A 24 -10.584 6.656 8.094 1.00 54.31 N ATOM 0 H LYS A 24 -7.785 2.818 2.676 1.00 34.02 H new ATOM 0 HA LYS A 24 -9.061 5.123 3.837 1.00 34.51 H new ATOM 0 HB2 LYS A 24 -9.222 2.901 4.847 1.00 14.41 H new ATOM 0 HB3 LYS A 24 -7.476 2.782 4.947 1.00 14.41 H new ATOM 0 HG2 LYS A 24 -8.462 3.289 7.125 1.00 30.14 H new ATOM 0 HG3 LYS A 24 -7.400 4.579 6.595 1.00 30.14 H new ATOM 0 HD2 LYS A 24 -9.369 5.868 5.800 1.00 44.14 H new ATOM 0 HD3 LYS A 24 -10.428 4.580 6.341 1.00 44.14 H new ATOM 0 HE2 LYS A 24 -9.616 4.883 8.671 1.00 12.14 H new ATOM 0 HE3 LYS A 24 -8.543 6.161 8.135 1.00 12.14 H new ATOM 0 HZ1 LYS A 24 -10.563 7.043 9.059 1.00 54.31 H new ATOM 0 HZ2 LYS A 24 -10.459 7.428 7.409 1.00 54.31 H new ATOM 0 HZ3 LYS A 24 -11.499 6.190 7.928 1.00 54.31 H new ATOM 393 N HIS A 25 -5.794 4.836 4.217 1.00 34.35 N ATOM 394 CA HIS A 25 -4.625 5.671 4.412 1.00 60.13 C ATOM 395 C HIS A 25 -3.520 5.323 3.450 1.00 13.32 C ATOM 396 O HIS A 25 -3.292 4.146 3.161 1.00 73.14 O ATOM 397 CB HIS A 25 -4.120 5.704 5.890 1.00 21.33 C ATOM 398 CG HIS A 25 -3.504 4.469 6.487 1.00 22.42 C ATOM 399 ND1 HIS A 25 -2.688 4.521 7.591 1.00 61.12 N ATOM 400 CD2 HIS A 25 -3.588 3.176 6.163 1.00 72.14 C ATOM 401 CE1 HIS A 25 -2.303 3.321 7.915 1.00 53.11 C ATOM 402 NE2 HIS A 25 -2.829 2.478 7.070 1.00 74.21 N ATOM 0 H HIS A 25 -5.628 3.830 4.256 1.00 34.35 H new ATOM 0 HA HIS A 25 -4.949 6.687 4.189 1.00 60.13 H new ATOM 0 HB2 HIS A 25 -3.386 6.506 5.967 1.00 21.33 H new ATOM 0 HB3 HIS A 25 -4.965 5.984 6.518 1.00 21.33 H new ATOM 0 HD2 HIS A 25 -4.149 2.757 5.340 1.00 72.14 H new ATOM 0 HE1 HIS A 25 -1.658 3.066 8.743 1.00 53.11 H new ATOM 0 HE2 HIS A 25 -2.698 1.466 7.081 1.00 74.21 H new ATOM 411 N LEU A 26 -2.867 6.348 2.951 1.00 1.30 N ATOM 412 CA LEU A 26 -1.761 6.215 2.027 1.00 0.00 C ATOM 413 C LEU A 26 -0.457 6.331 2.774 1.00 40.40 C ATOM 414 O LEU A 26 -0.260 7.257 3.565 1.00 21.42 O ATOM 415 CB LEU A 26 -1.799 7.283 0.900 1.00 70.20 C ATOM 416 CG LEU A 26 -2.910 7.195 -0.176 1.00 4.10 C ATOM 417 CD1 LEU A 26 -2.849 5.874 -0.922 1.00 44.10 C ATOM 418 CD2 LEU A 26 -4.300 7.446 0.399 1.00 22.34 C ATOM 0 H LEU A 26 -3.093 7.316 3.180 1.00 1.30 H new ATOM 0 HA LEU A 26 -1.849 5.234 1.559 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.877 8.261 1.375 1.00 70.20 H new ATOM 0 HB3 LEU A 26 -0.839 7.254 0.385 1.00 70.20 H new ATOM 0 HG LEU A 26 -2.720 7.995 -0.892 1.00 4.10 H new ATOM 0 HD11 LEU A 26 -3.641 5.842 -1.670 1.00 44.10 H new ATOM 0 HD12 LEU A 26 -1.881 5.778 -1.414 1.00 44.10 H new ATOM 0 HD13 LEU A 26 -2.981 5.052 -0.218 1.00 44.10 H new ATOM 0 HD21 LEU A 26 -5.042 7.373 -0.397 1.00 22.34 H new ATOM 0 HD22 LEU A 26 -4.516 6.702 1.166 1.00 22.34 H new ATOM 0 HD23 LEU A 26 -4.337 8.443 0.839 1.00 22.34 H new ATOM 430 N LYS A 27 0.400 5.400 2.541 1.00 12.22 N ATOM 431 CA LYS A 27 1.697 5.353 3.147 1.00 2.21 C ATOM 432 C LYS A 27 2.660 4.828 2.102 1.00 64.21 C ATOM 433 O LYS A 27 2.420 3.799 1.534 1.00 61.14 O ATOM 434 CB LYS A 27 1.622 4.395 4.349 1.00 14.23 C ATOM 435 CG LYS A 27 2.933 4.156 5.080 1.00 13.22 C ATOM 436 CD LYS A 27 2.772 3.119 6.195 1.00 74.42 C ATOM 437 CE LYS A 27 1.723 3.527 7.229 1.00 74.02 C ATOM 438 NZ LYS A 27 2.059 4.806 7.886 1.00 64.34 N ATOM 0 H LYS A 27 0.219 4.623 1.905 1.00 12.22 H new ATOM 0 HA LYS A 27 2.030 6.331 3.494 1.00 2.21 H new ATOM 0 HB2 LYS A 27 0.896 4.789 5.060 1.00 14.23 H new ATOM 0 HB3 LYS A 27 1.239 3.435 4.003 1.00 14.23 H new ATOM 0 HG2 LYS A 27 3.689 3.816 4.372 1.00 13.22 H new ATOM 0 HG3 LYS A 27 3.291 5.094 5.503 1.00 13.22 H new ATOM 0 HD2 LYS A 27 2.492 2.161 5.757 1.00 74.42 H new ATOM 0 HD3 LYS A 27 3.731 2.974 6.693 1.00 74.42 H new ATOM 0 HE2 LYS A 27 0.751 3.614 6.744 1.00 74.02 H new ATOM 0 HE3 LYS A 27 1.634 2.745 7.983 1.00 74.02 H new ATOM 0 HZ1 LYS A 27 1.378 4.994 8.649 1.00 64.34 H new ATOM 0 HZ2 LYS A 27 3.018 4.750 8.284 1.00 64.34 H new ATOM 0 HZ3 LYS A 27 2.018 5.576 7.188 1.00 64.34 H new ATOM 452 N ILE A 28 3.716 5.532 1.813 1.00 50.13 N ATOM 453 CA ILE A 28 4.645 5.054 0.800 1.00 72.02 C ATOM 454 C ILE A 28 6.054 5.010 1.354 1.00 10.54 C ATOM 455 O ILE A 28 6.623 6.037 1.724 1.00 64.11 O ATOM 456 CB ILE A 28 4.602 5.892 -0.516 1.00 41.04 C ATOM 457 CG1 ILE A 28 3.174 5.919 -1.087 1.00 35.11 C ATOM 458 CG2 ILE A 28 5.559 5.294 -1.544 1.00 50.43 C ATOM 459 CD1 ILE A 28 3.026 6.670 -2.400 1.00 54.50 C ATOM 0 H ILE A 28 3.963 6.422 2.247 1.00 50.13 H new ATOM 0 HA ILE A 28 4.326 4.046 0.536 1.00 72.02 H new ATOM 0 HB ILE A 28 4.909 6.913 -0.290 1.00 41.04 H new ATOM 0 HG12 ILE A 28 2.836 4.893 -1.232 1.00 35.11 H new ATOM 0 HG13 ILE A 28 2.511 6.372 -0.349 1.00 35.11 H new ATOM 0 HG21 ILE A 28 5.524 5.884 -2.460 1.00 50.43 H new ATOM 0 HG22 ILE A 28 6.573 5.303 -1.145 1.00 50.43 H new ATOM 0 HG23 ILE A 28 5.264 4.268 -1.762 1.00 50.43 H new ATOM 0 HD11 ILE A 28 1.986 6.635 -2.724 1.00 54.50 H new ATOM 0 HD12 ILE A 28 3.328 7.708 -2.261 1.00 54.50 H new ATOM 0 HD13 ILE A 28 3.658 6.206 -3.158 1.00 54.50 H new ATOM 471 N LEU A 29 6.612 3.831 1.386 1.00 2.14 N ATOM 472 CA LEU A 29 7.909 3.601 1.955 1.00 32.30 C ATOM 473 C LEU A 29 8.920 3.185 0.888 1.00 35.24 C ATOM 474 O LEU A 29 8.834 2.095 0.297 1.00 73.21 O ATOM 475 CB LEU A 29 7.816 2.545 3.072 1.00 5.33 C ATOM 476 CG LEU A 29 9.128 2.142 3.764 1.00 60.10 C ATOM 477 CD1 LEU A 29 9.848 3.358 4.329 1.00 42.41 C ATOM 478 CD2 LEU A 29 8.843 1.155 4.878 1.00 41.32 C ATOM 0 H LEU A 29 6.171 2.991 1.011 1.00 2.14 H new ATOM 0 HA LEU A 29 8.264 4.536 2.388 1.00 32.30 H new ATOM 0 HB2 LEU A 29 7.132 2.918 3.834 1.00 5.33 H new ATOM 0 HB3 LEU A 29 7.365 1.646 2.651 1.00 5.33 H new ATOM 0 HG LEU A 29 9.773 1.677 3.019 1.00 60.10 H new ATOM 0 HD11 LEU A 29 10.772 3.042 4.812 1.00 42.41 H new ATOM 0 HD12 LEU A 29 10.080 4.051 3.521 1.00 42.41 H new ATOM 0 HD13 LEU A 29 9.208 3.853 5.059 1.00 42.41 H new ATOM 0 HD21 LEU A 29 9.778 0.874 5.363 1.00 41.32 H new ATOM 0 HD22 LEU A 29 8.178 1.614 5.609 1.00 41.32 H new ATOM 0 HD23 LEU A 29 8.368 0.266 4.464 1.00 41.32 H new ATOM 490 N ASN A 30 9.873 4.046 0.651 1.00 31.14 N ATOM 491 CA ASN A 30 10.930 3.768 -0.298 1.00 3.12 C ATOM 492 C ASN A 30 12.031 3.036 0.415 1.00 1.33 C ATOM 493 O ASN A 30 12.394 3.378 1.537 1.00 63.12 O ATOM 494 CB ASN A 30 11.464 5.059 -0.968 1.00 15.32 C ATOM 495 CG ASN A 30 12.024 6.079 0.007 1.00 73.41 C ATOM 496 OD1 ASN A 30 13.211 6.069 0.335 1.00 41.20 O ATOM 497 ND2 ASN A 30 11.183 6.981 0.457 1.00 64.30 N ATOM 0 H ASN A 30 9.943 4.957 1.105 1.00 31.14 H new ATOM 0 HA ASN A 30 10.530 3.149 -1.101 1.00 3.12 H new ATOM 0 HB2 ASN A 30 12.242 4.789 -1.682 1.00 15.32 H new ATOM 0 HB3 ASN A 30 10.657 5.521 -1.536 1.00 15.32 H new ATOM 0 HD21 ASN A 30 11.506 7.704 1.100 1.00 64.30 H new ATOM 0 HD22 ASN A 30 10.206 6.959 0.164 1.00 64.30 H new ATOM 504 N THR A 31 12.503 1.990 -0.182 1.00 0.50 N ATOM 505 CA THR A 31 13.519 1.195 0.412 1.00 41.13 C ATOM 506 C THR A 31 14.751 1.186 -0.531 1.00 31.44 C ATOM 507 O THR A 31 14.587 1.121 -1.735 1.00 72.34 O ATOM 508 CB THR A 31 12.920 -0.201 0.628 1.00 52.22 C ATOM 509 OG1 THR A 31 11.693 -0.048 1.376 1.00 11.05 O ATOM 510 CG2 THR A 31 13.835 -1.103 1.403 1.00 51.52 C ATOM 0 H THR A 31 12.192 1.665 -1.097 1.00 0.50 H new ATOM 0 HA THR A 31 13.857 1.581 1.373 1.00 41.13 H new ATOM 0 HB THR A 31 12.755 -0.655 -0.349 1.00 52.22 H new ATOM 0 HG1 THR A 31 10.949 -0.432 0.866 1.00 11.05 H new ATOM 0 HG21 THR A 31 13.364 -2.078 1.528 1.00 51.52 H new ATOM 0 HG22 THR A 31 14.774 -1.220 0.862 1.00 51.52 H new ATOM 0 HG23 THR A 31 14.032 -0.667 2.382 1.00 51.52 H new ATOM 518 N PRO A 32 15.992 1.277 0.005 1.00 0.33 N ATOM 519 CA PRO A 32 17.219 1.416 -0.823 1.00 0.45 C ATOM 520 C PRO A 32 17.610 0.133 -1.553 1.00 41.35 C ATOM 521 O PRO A 32 18.257 0.156 -2.600 1.00 24.43 O ATOM 522 CB PRO A 32 18.291 1.737 0.235 1.00 31.54 C ATOM 523 CG PRO A 32 17.804 1.077 1.469 1.00 63.23 C ATOM 524 CD PRO A 32 16.322 1.249 1.457 1.00 21.24 C ATOM 0 HA PRO A 32 17.089 2.160 -1.609 1.00 0.45 H new ATOM 0 HB2 PRO A 32 19.268 1.354 -0.061 1.00 31.54 H new ATOM 0 HB3 PRO A 32 18.400 2.812 0.376 1.00 31.54 H new ATOM 0 HG2 PRO A 32 18.076 0.022 1.483 1.00 63.23 H new ATOM 0 HG3 PRO A 32 18.244 1.531 2.357 1.00 63.23 H new ATOM 0 HD2 PRO A 32 15.818 0.429 1.968 1.00 21.24 H new ATOM 0 HD3 PRO A 32 16.020 2.170 1.956 1.00 21.24 H new ATOM 532 N ASN A 33 17.202 -0.955 -1.008 1.00 71.55 N ATOM 533 CA ASN A 33 17.613 -2.272 -1.449 1.00 32.14 C ATOM 534 C ASN A 33 16.418 -3.135 -1.814 1.00 24.44 C ATOM 535 O ASN A 33 16.533 -4.336 -2.043 1.00 3.02 O ATOM 536 CB ASN A 33 18.477 -2.863 -0.331 1.00 64.13 C ATOM 537 CG ASN A 33 17.817 -2.711 1.036 1.00 73.53 C ATOM 538 OD1 ASN A 33 16.613 -2.898 1.189 1.00 63.00 O ATOM 539 ND2 ASN A 33 18.562 -2.220 1.989 1.00 3.24 N ATOM 0 H ASN A 33 16.555 -0.973 -0.220 1.00 71.55 H new ATOM 0 HA ASN A 33 18.199 -2.220 -2.367 1.00 32.14 H new ATOM 0 HB2 ASN A 33 18.658 -3.919 -0.532 1.00 64.13 H new ATOM 0 HB3 ASN A 33 19.448 -2.369 -0.323 1.00 64.13 H new ATOM 0 HD21 ASN A 33 18.146 -1.981 2.889 1.00 3.24 H new ATOM 0 HD22 ASN A 33 19.560 -2.075 1.833 1.00 3.24 H new ATOM 546 N CYS A 34 15.289 -2.484 -1.899 1.00 24.22 N ATOM 547 CA CYS A 34 14.052 -3.057 -2.282 1.00 61.11 C ATOM 548 C CYS A 34 13.355 -2.089 -3.195 1.00 51.05 C ATOM 549 O CYS A 34 13.872 -0.992 -3.451 1.00 2.32 O ATOM 550 CB CYS A 34 13.178 -3.353 -1.079 1.00 33.12 C ATOM 551 SG CYS A 34 13.738 -4.701 -0.008 1.00 61.24 S ATOM 0 H CYS A 34 15.217 -1.488 -1.689 1.00 24.22 H new ATOM 0 HA CYS A 34 14.237 -4.004 -2.788 1.00 61.11 H new ATOM 0 HB2 CYS A 34 13.100 -2.446 -0.479 1.00 33.12 H new ATOM 0 HB3 CYS A 34 12.174 -3.589 -1.433 1.00 33.12 H new ATOM 556 N ALA A 35 12.236 -2.484 -3.709 1.00 42.44 N ATOM 557 CA ALA A 35 11.450 -1.656 -4.583 1.00 60.25 C ATOM 558 C ALA A 35 10.738 -0.568 -3.772 1.00 41.51 C ATOM 559 O ALA A 35 11.035 -0.353 -2.577 1.00 22.13 O ATOM 560 CB ALA A 35 10.430 -2.523 -5.308 1.00 52.24 C ATOM 0 H ALA A 35 11.831 -3.404 -3.535 1.00 42.44 H new ATOM 0 HA ALA A 35 12.100 -1.175 -5.314 1.00 60.25 H new ATOM 0 HB1 ALA A 35 9.831 -1.901 -5.973 1.00 52.24 H new ATOM 0 HB2 ALA A 35 10.948 -3.283 -5.892 1.00 52.24 H new ATOM 0 HB3 ALA A 35 9.780 -3.006 -4.579 1.00 52.24 H new ATOM 566 N LEU A 36 9.840 0.121 -4.410 1.00 51.41 N ATOM 567 CA LEU A 36 9.056 1.127 -3.758 1.00 22.31 C ATOM 568 C LEU A 36 7.798 0.489 -3.199 1.00 33.52 C ATOM 569 O LEU A 36 6.957 -0.019 -3.954 1.00 30.11 O ATOM 570 CB LEU A 36 8.685 2.230 -4.749 1.00 64.31 C ATOM 571 CG LEU A 36 7.860 3.387 -4.188 1.00 24.42 C ATOM 572 CD1 LEU A 36 8.642 4.151 -3.137 1.00 24.21 C ATOM 573 CD2 LEU A 36 7.412 4.304 -5.295 1.00 65.51 C ATOM 0 H LEU A 36 9.630 0.001 -5.401 1.00 51.41 H new ATOM 0 HA LEU A 36 9.635 1.570 -2.947 1.00 22.31 H new ATOM 0 HB2 LEU A 36 9.605 2.637 -5.170 1.00 64.31 H new ATOM 0 HB3 LEU A 36 8.130 1.780 -5.572 1.00 64.31 H new ATOM 0 HG LEU A 36 6.973 2.971 -3.709 1.00 24.42 H new ATOM 0 HD11 LEU A 36 8.033 4.969 -2.753 1.00 24.21 H new ATOM 0 HD12 LEU A 36 8.904 3.480 -2.319 1.00 24.21 H new ATOM 0 HD13 LEU A 36 9.552 4.554 -3.582 1.00 24.21 H new ATOM 0 HD21 LEU A 36 6.826 5.122 -4.875 1.00 65.51 H new ATOM 0 HD22 LEU A 36 8.285 4.709 -5.808 1.00 65.51 H new ATOM 0 HD23 LEU A 36 6.801 3.746 -6.004 1.00 65.51 H new ATOM 585 N GLN A 37 7.675 0.486 -1.897 1.00 62.52 N ATOM 586 CA GLN A 37 6.500 -0.077 -1.273 1.00 52.54 C ATOM 587 C GLN A 37 5.467 0.971 -0.962 1.00 30.13 C ATOM 588 O GLN A 37 5.749 1.958 -0.303 1.00 35.15 O ATOM 589 CB GLN A 37 6.804 -0.887 0.008 1.00 12.31 C ATOM 590 CG GLN A 37 7.422 -2.271 -0.202 1.00 51.15 C ATOM 591 CD GLN A 37 8.809 -2.286 -0.769 1.00 33.11 C ATOM 592 OE1 GLN A 37 9.584 -1.323 -0.434 1.00 52.01 O flip ATOM 593 NE2 GLN A 37 9.188 -3.205 -1.476 1.00 3.34 N flip ATOM 0 H GLN A 37 8.367 0.864 -1.250 1.00 62.52 H new ATOM 0 HA GLN A 37 6.102 -0.769 -2.015 1.00 52.54 H new ATOM 0 HB2 GLN A 37 7.478 -0.301 0.632 1.00 12.31 H new ATOM 0 HB3 GLN A 37 5.876 -1.007 0.567 1.00 12.31 H new ATOM 0 HG2 GLN A 37 7.436 -2.791 0.756 1.00 51.15 H new ATOM 0 HG3 GLN A 37 6.772 -2.842 -0.866 1.00 51.15 H new ATOM 0 HE21 GLN A 37 8.545 -3.957 -1.724 1.00 3.34 H new ATOM 0 HE22 GLN A 37 10.148 -3.222 -1.819 1.00 3.34 H new ATOM 602 N ILE A 38 4.284 0.755 -1.438 1.00 10.31 N ATOM 603 CA ILE A 38 3.165 1.593 -1.114 1.00 4.32 C ATOM 604 C ILE A 38 2.286 0.787 -0.193 1.00 50.31 C ATOM 605 O ILE A 38 2.011 -0.358 -0.477 1.00 71.13 O ATOM 606 CB ILE A 38 2.355 1.979 -2.380 1.00 52.24 C ATOM 607 CG1 ILE A 38 3.245 2.710 -3.396 1.00 44.34 C ATOM 608 CG2 ILE A 38 1.127 2.826 -2.013 1.00 41.32 C ATOM 609 CD1 ILE A 38 2.541 3.056 -4.689 1.00 15.14 C ATOM 0 H ILE A 38 4.060 -0.014 -2.069 1.00 10.31 H new ATOM 0 HA ILE A 38 3.512 2.519 -0.656 1.00 4.32 H new ATOM 0 HB ILE A 38 1.998 1.060 -2.844 1.00 52.24 H new ATOM 0 HG12 ILE A 38 3.621 3.627 -2.942 1.00 44.34 H new ATOM 0 HG13 ILE A 38 4.111 2.087 -3.620 1.00 44.34 H new ATOM 0 HG21 ILE A 38 0.578 3.082 -2.919 1.00 41.32 H new ATOM 0 HG22 ILE A 38 0.480 2.258 -1.345 1.00 41.32 H new ATOM 0 HG23 ILE A 38 1.451 3.740 -1.514 1.00 41.32 H new ATOM 0 HD11 ILE A 38 3.234 3.570 -5.355 1.00 15.14 H new ATOM 0 HD12 ILE A 38 2.189 2.142 -5.167 1.00 15.14 H new ATOM 0 HD13 ILE A 38 1.692 3.706 -4.478 1.00 15.14 H new ATOM 621 N VAL A 39 1.890 1.350 0.890 1.00 13.41 N ATOM 622 CA VAL A 39 1.048 0.679 1.843 1.00 12.51 C ATOM 623 C VAL A 39 -0.275 1.438 1.959 1.00 43.10 C ATOM 624 O VAL A 39 -0.294 2.668 2.034 1.00 23.45 O ATOM 625 CB VAL A 39 1.737 0.578 3.241 1.00 4.04 C ATOM 626 CG1 VAL A 39 0.868 -0.175 4.230 1.00 4.23 C ATOM 627 CG2 VAL A 39 3.106 -0.088 3.127 1.00 14.44 C ATOM 0 H VAL A 39 2.139 2.303 1.154 1.00 13.41 H new ATOM 0 HA VAL A 39 0.865 -0.337 1.494 1.00 12.51 H new ATOM 0 HB VAL A 39 1.874 1.593 3.613 1.00 4.04 H new ATOM 0 HG11 VAL A 39 1.375 -0.228 5.193 1.00 4.23 H new ATOM 0 HG12 VAL A 39 -0.083 0.345 4.349 1.00 4.23 H new ATOM 0 HG13 VAL A 39 0.686 -1.184 3.860 1.00 4.23 H new ATOM 0 HG21 VAL A 39 3.565 -0.147 4.114 1.00 14.44 H new ATOM 0 HG22 VAL A 39 2.989 -1.093 2.721 1.00 14.44 H new ATOM 0 HG23 VAL A 39 3.742 0.499 2.465 1.00 14.44 H new ATOM 637 N ALA A 40 -1.358 0.715 1.950 1.00 21.55 N ATOM 638 CA ALA A 40 -2.674 1.297 2.008 1.00 73.22 C ATOM 639 C ALA A 40 -3.566 0.430 2.814 1.00 60.43 C ATOM 640 O ALA A 40 -3.345 -0.766 2.910 1.00 23.24 O ATOM 641 CB ALA A 40 -3.237 1.412 0.629 1.00 4.40 C ATOM 0 H ALA A 40 -1.356 -0.304 1.902 1.00 21.55 H new ATOM 0 HA ALA A 40 -2.604 2.285 2.463 1.00 73.22 H new ATOM 0 HB1 ALA A 40 -4.233 1.853 0.678 1.00 4.40 H new ATOM 0 HB2 ALA A 40 -2.589 2.046 0.023 1.00 4.40 H new ATOM 0 HB3 ALA A 40 -3.301 0.422 0.178 1.00 4.40 H new ATOM 647 N ARG A 41 -4.563 1.001 3.404 1.00 41.21 N ATOM 648 CA ARG A 41 -5.483 0.204 4.147 1.00 23.45 C ATOM 649 C ARG A 41 -6.812 0.250 3.470 1.00 64.45 C ATOM 650 O ARG A 41 -7.231 1.303 3.030 1.00 71.55 O ATOM 651 CB ARG A 41 -5.588 0.635 5.619 1.00 13.15 C ATOM 652 CG ARG A 41 -6.303 -0.399 6.472 1.00 4.14 C ATOM 653 CD ARG A 41 -6.224 -0.103 7.953 1.00 43.31 C ATOM 654 NE ARG A 41 -7.035 1.041 8.373 1.00 33.32 N ATOM 655 CZ ARG A 41 -6.859 1.697 9.524 1.00 72.33 C ATOM 656 NH1 ARG A 41 -5.765 1.493 10.246 1.00 14.32 N ATOM 657 NH2 ARG A 41 -7.771 2.574 9.937 1.00 44.01 N ATOM 0 H ARG A 41 -4.761 2.002 3.388 1.00 41.21 H new ATOM 0 HA ARG A 41 -5.113 -0.821 4.167 1.00 23.45 H new ATOM 0 HB2 ARG A 41 -4.588 0.804 6.018 1.00 13.15 H new ATOM 0 HB3 ARG A 41 -6.120 1.584 5.680 1.00 13.15 H new ATOM 0 HG2 ARG A 41 -7.350 -0.447 6.172 1.00 4.14 H new ATOM 0 HG3 ARG A 41 -5.871 -1.381 6.280 1.00 4.14 H new ATOM 0 HD2 ARG A 41 -6.543 -0.985 8.507 1.00 43.31 H new ATOM 0 HD3 ARG A 41 -5.184 0.083 8.221 1.00 43.31 H new ATOM 0 HE ARG A 41 -7.779 1.356 7.750 1.00 33.32 H new ATOM 0 HH11 ARG A 41 -5.056 0.834 9.923 1.00 14.32 H new ATOM 0 HH12 ARG A 41 -5.633 1.995 11.124 1.00 14.32 H new ATOM 0 HH21 ARG A 41 -8.605 2.746 9.375 1.00 44.01 H new ATOM 0 HH22 ARG A 41 -7.636 3.074 10.816 1.00 44.01 H new ATOM 671 N LEU A 42 -7.442 -0.881 3.346 1.00 3.40 N ATOM 672 CA LEU A 42 -8.751 -0.948 2.745 1.00 32.22 C ATOM 673 C LEU A 42 -9.767 -0.436 3.751 1.00 63.15 C ATOM 674 O LEU A 42 -9.598 -0.631 4.941 1.00 42.42 O ATOM 675 CB LEU A 42 -9.076 -2.397 2.358 1.00 64.25 C ATOM 676 CG LEU A 42 -8.086 -3.092 1.418 1.00 74.12 C ATOM 677 CD1 LEU A 42 -8.519 -4.514 1.147 1.00 30.11 C ATOM 678 CD2 LEU A 42 -7.915 -2.323 0.117 1.00 35.54 C ATOM 0 H LEU A 42 -7.071 -1.779 3.655 1.00 3.40 H new ATOM 0 HA LEU A 42 -8.780 -0.337 1.843 1.00 32.22 H new ATOM 0 HB2 LEU A 42 -9.149 -2.986 3.272 1.00 64.25 H new ATOM 0 HB3 LEU A 42 -10.060 -2.412 1.889 1.00 64.25 H new ATOM 0 HG LEU A 42 -7.116 -3.113 1.916 1.00 74.12 H new ATOM 0 HD11 LEU A 42 -7.803 -4.991 0.477 1.00 30.11 H new ATOM 0 HD12 LEU A 42 -8.562 -5.066 2.086 1.00 30.11 H new ATOM 0 HD13 LEU A 42 -9.505 -4.512 0.682 1.00 30.11 H new ATOM 0 HD21 LEU A 42 -7.206 -2.846 -0.524 1.00 35.54 H new ATOM 0 HD22 LEU A 42 -8.877 -2.248 -0.391 1.00 35.54 H new ATOM 0 HD23 LEU A 42 -7.540 -1.322 0.332 1.00 35.54 H new ATOM 690 N LYS A 43 -10.779 0.228 3.295 1.00 45.14 N ATOM 691 CA LYS A 43 -11.788 0.748 4.184 1.00 14.21 C ATOM 692 C LYS A 43 -12.776 -0.342 4.602 1.00 34.23 C ATOM 693 O LYS A 43 -13.025 -0.536 5.792 1.00 72.45 O ATOM 694 CB LYS A 43 -12.520 1.907 3.525 1.00 43.32 C ATOM 695 CG LYS A 43 -11.605 3.055 3.122 1.00 52.53 C ATOM 696 CD LYS A 43 -12.361 4.185 2.449 1.00 74.24 C ATOM 697 CE LYS A 43 -13.353 4.809 3.393 1.00 62.24 C ATOM 698 NZ LYS A 43 -14.067 5.954 2.788 1.00 12.00 N ATOM 0 H LYS A 43 -10.937 0.428 2.307 1.00 45.14 H new ATOM 0 HA LYS A 43 -11.292 1.109 5.085 1.00 14.21 H new ATOM 0 HB2 LYS A 43 -13.041 1.541 2.640 1.00 43.32 H new ATOM 0 HB3 LYS A 43 -13.280 2.282 4.210 1.00 43.32 H new ATOM 0 HG2 LYS A 43 -11.095 3.438 4.006 1.00 52.53 H new ATOM 0 HG3 LYS A 43 -10.835 2.683 2.446 1.00 52.53 H new ATOM 0 HD2 LYS A 43 -11.657 4.942 2.103 1.00 74.24 H new ATOM 0 HD3 LYS A 43 -12.880 3.806 1.569 1.00 74.24 H new ATOM 0 HE2 LYS A 43 -14.077 4.056 3.704 1.00 62.24 H new ATOM 0 HE3 LYS A 43 -12.834 5.142 4.292 1.00 62.24 H new ATOM 0 HZ1 LYS A 43 -14.738 6.348 3.478 1.00 12.00 H new ATOM 0 HZ2 LYS A 43 -13.381 6.686 2.515 1.00 12.00 H new ATOM 0 HZ3 LYS A 43 -14.585 5.634 1.945 1.00 12.00 H new ATOM 712 N ASN A 44 -13.323 -1.061 3.630 1.00 63.14 N ATOM 713 CA ASN A 44 -14.347 -2.090 3.916 1.00 71.30 C ATOM 714 C ASN A 44 -13.745 -3.400 4.435 1.00 1.03 C ATOM 715 O ASN A 44 -14.305 -4.043 5.323 1.00 74.43 O ATOM 716 CB ASN A 44 -15.195 -2.363 2.660 1.00 74.13 C ATOM 717 CG ASN A 44 -16.215 -3.493 2.830 1.00 72.33 C ATOM 718 OD1 ASN A 44 -17.348 -3.265 3.238 1.00 62.35 O ATOM 719 ND2 ASN A 44 -15.828 -4.703 2.484 1.00 14.25 N ATOM 0 H ASN A 44 -13.086 -0.962 2.643 1.00 63.14 H new ATOM 0 HA ASN A 44 -14.979 -1.691 4.709 1.00 71.30 H new ATOM 0 HB2 ASN A 44 -15.723 -1.450 2.385 1.00 74.13 H new ATOM 0 HB3 ASN A 44 -14.530 -2.609 1.832 1.00 74.13 H new ATOM 0 HD21 ASN A 44 -16.479 -5.485 2.552 1.00 14.25 H new ATOM 0 HD22 ASN A 44 -14.877 -4.858 2.148 1.00 14.25 H new ATOM 726 N ASN A 45 -12.611 -3.794 3.898 1.00 43.13 N ATOM 727 CA ASN A 45 -11.981 -5.044 4.346 1.00 64.33 C ATOM 728 C ASN A 45 -10.978 -4.754 5.463 1.00 51.44 C ATOM 729 O ASN A 45 -10.570 -5.640 6.204 1.00 12.13 O ATOM 730 CB ASN A 45 -11.332 -5.786 3.159 1.00 11.44 C ATOM 731 CG ASN A 45 -10.821 -7.183 3.500 1.00 14.51 C ATOM 732 OD1 ASN A 45 -11.336 -7.849 4.386 1.00 61.15 O ATOM 733 ND2 ASN A 45 -9.828 -7.642 2.776 1.00 14.40 N ATOM 0 H ASN A 45 -12.107 -3.291 3.168 1.00 43.13 H new ATOM 0 HA ASN A 45 -12.747 -5.705 4.752 1.00 64.33 H new ATOM 0 HB2 ASN A 45 -12.060 -5.864 2.352 1.00 11.44 H new ATOM 0 HB3 ASN A 45 -10.501 -5.189 2.782 1.00 11.44 H new ATOM 0 HD21 ASN A 45 -9.464 -8.580 2.945 1.00 14.40 H new ATOM 0 HD22 ASN A 45 -9.420 -7.061 2.044 1.00 14.40 H new ATOM 740 N ASN A 46 -10.584 -3.486 5.552 1.00 15.44 N ATOM 741 CA ASN A 46 -9.698 -2.930 6.618 1.00 33.13 C ATOM 742 C ASN A 46 -8.279 -3.521 6.621 1.00 51.53 C ATOM 743 O ASN A 46 -7.442 -3.122 7.408 1.00 75.34 O ATOM 744 CB ASN A 46 -10.387 -3.005 8.011 1.00 33.30 C ATOM 745 CG ASN A 46 -9.660 -2.229 9.113 1.00 35.23 C ATOM 746 OD1 ASN A 46 -9.904 -1.035 9.291 1.00 0.01 O ATOM 747 ND2 ASN A 46 -8.808 -2.892 9.868 1.00 50.30 N ATOM 0 H ASN A 46 -10.871 -2.781 4.873 1.00 15.44 H new ATOM 0 HA ASN A 46 -9.550 -1.877 6.378 1.00 33.13 H new ATOM 0 HB2 ASN A 46 -11.404 -2.622 7.922 1.00 33.30 H new ATOM 0 HB3 ASN A 46 -10.465 -4.050 8.309 1.00 33.30 H new ATOM 0 HD21 ASN A 46 -8.325 -2.417 10.630 1.00 50.30 H new ATOM 0 HD22 ASN A 46 -8.631 -3.881 9.690 1.00 50.30 H new ATOM 754 N ARG A 47 -7.992 -4.435 5.723 1.00 14.54 N ATOM 755 CA ARG A 47 -6.694 -4.967 5.653 1.00 74.45 C ATOM 756 C ARG A 47 -5.737 -3.975 5.086 1.00 11.15 C ATOM 757 O ARG A 47 -6.043 -3.291 4.095 1.00 41.54 O ATOM 758 CB ARG A 47 -6.680 -6.208 4.844 1.00 11.44 C ATOM 759 CG ARG A 47 -7.421 -7.339 5.474 1.00 63.22 C ATOM 760 CD ARG A 47 -7.245 -8.546 4.638 1.00 73.43 C ATOM 761 NE ARG A 47 -7.646 -9.772 5.317 1.00 2.35 N ATOM 762 CZ ARG A 47 -7.351 -11.010 4.912 1.00 24.11 C ATOM 763 NH1 ARG A 47 -6.684 -11.204 3.773 1.00 20.23 N ATOM 764 NH2 ARG A 47 -7.717 -12.054 5.653 1.00 35.42 N ATOM 0 H ARG A 47 -8.653 -4.810 5.043 1.00 14.54 H new ATOM 0 HA ARG A 47 -6.378 -5.206 6.668 1.00 74.45 H new ATOM 0 HB2 ARG A 47 -7.114 -6.000 3.866 1.00 11.44 H new ATOM 0 HB3 ARG A 47 -5.646 -6.511 4.676 1.00 11.44 H new ATOM 0 HG2 ARG A 47 -7.048 -7.520 6.482 1.00 63.22 H new ATOM 0 HG3 ARG A 47 -8.479 -7.093 5.565 1.00 63.22 H new ATOM 0 HD2 ARG A 47 -7.828 -8.436 3.724 1.00 73.43 H new ATOM 0 HD3 ARG A 47 -6.199 -8.627 4.342 1.00 73.43 H new ATOM 0 HE ARG A 47 -8.196 -9.677 6.170 1.00 2.35 H new ATOM 0 HH11 ARG A 47 -6.397 -10.405 3.208 1.00 20.23 H new ATOM 0 HH12 ARG A 47 -6.461 -12.151 3.468 1.00 20.23 H new ATOM 0 HH21 ARG A 47 -8.221 -11.907 6.527 1.00 35.42 H new ATOM 0 HH22 ARG A 47 -7.493 -13.001 5.346 1.00 35.42 H new ATOM 778 N GLN A 48 -4.612 -3.854 5.717 1.00 3.03 N ATOM 779 CA GLN A 48 -3.608 -3.013 5.234 1.00 14.23 C ATOM 780 C GLN A 48 -2.757 -3.826 4.295 1.00 22.44 C ATOM 781 O GLN A 48 -2.153 -4.822 4.689 1.00 23.30 O ATOM 782 CB GLN A 48 -2.788 -2.437 6.375 1.00 71.21 C ATOM 783 CG GLN A 48 -1.921 -1.321 5.940 1.00 30.11 C ATOM 784 CD GLN A 48 -1.144 -0.659 7.056 1.00 10.42 C ATOM 785 OE1 GLN A 48 -0.874 0.538 6.996 1.00 73.15 O ATOM 786 NE2 GLN A 48 -0.750 -1.413 8.047 1.00 74.13 N ATOM 0 H GLN A 48 -4.381 -4.344 6.581 1.00 3.03 H new ATOM 0 HA GLN A 48 -4.038 -2.162 4.706 1.00 14.23 H new ATOM 0 HB2 GLN A 48 -3.458 -2.088 7.160 1.00 71.21 H new ATOM 0 HB3 GLN A 48 -2.172 -3.224 6.809 1.00 71.21 H new ATOM 0 HG2 GLN A 48 -1.217 -1.693 5.195 1.00 30.11 H new ATOM 0 HG3 GLN A 48 -2.538 -0.569 5.448 1.00 30.11 H new ATOM 0 HE21 GLN A 48 -0.994 -2.403 8.062 1.00 74.13 H new ATOM 0 HE22 GLN A 48 -0.199 -1.011 8.805 1.00 74.13 H new ATOM 795 N VAL A 49 -2.740 -3.420 3.074 1.00 50.31 N ATOM 796 CA VAL A 49 -2.058 -4.119 2.026 1.00 10.15 C ATOM 797 C VAL A 49 -1.059 -3.203 1.379 1.00 25.04 C ATOM 798 O VAL A 49 -0.875 -2.064 1.818 1.00 71.52 O ATOM 799 CB VAL A 49 -3.058 -4.646 0.949 1.00 24.35 C ATOM 800 CG1 VAL A 49 -3.986 -5.701 1.537 1.00 54.13 C ATOM 801 CG2 VAL A 49 -3.881 -3.497 0.355 1.00 30.32 C ATOM 0 H VAL A 49 -3.211 -2.571 2.762 1.00 50.31 H new ATOM 0 HA VAL A 49 -1.549 -4.977 2.465 1.00 10.15 H new ATOM 0 HB VAL A 49 -2.472 -5.103 0.151 1.00 24.35 H new ATOM 0 HG11 VAL A 49 -4.673 -6.052 0.767 1.00 54.13 H new ATOM 0 HG12 VAL A 49 -3.396 -6.540 1.906 1.00 54.13 H new ATOM 0 HG13 VAL A 49 -4.555 -5.268 2.360 1.00 54.13 H new ATOM 0 HG21 VAL A 49 -4.570 -3.891 -0.392 1.00 30.32 H new ATOM 0 HG22 VAL A 49 -4.447 -3.007 1.147 1.00 30.32 H new ATOM 0 HG23 VAL A 49 -3.212 -2.774 -0.113 1.00 30.32 H new ATOM 811 N CYS A 50 -0.415 -3.680 0.374 1.00 61.31 N ATOM 812 CA CYS A 50 0.520 -2.890 -0.339 1.00 33.22 C ATOM 813 C CYS A 50 -0.013 -2.591 -1.717 1.00 13.22 C ATOM 814 O CYS A 50 -0.821 -3.339 -2.246 1.00 44.14 O ATOM 815 CB CYS A 50 1.855 -3.592 -0.408 1.00 51.01 C ATOM 816 SG CYS A 50 2.512 -4.024 1.234 1.00 51.00 S ATOM 0 H CYS A 50 -0.523 -4.632 0.023 1.00 61.31 H new ATOM 0 HA CYS A 50 0.668 -1.945 0.184 1.00 33.22 H new ATOM 0 HB2 CYS A 50 1.753 -4.499 -1.003 1.00 51.01 H new ATOM 0 HB3 CYS A 50 2.571 -2.952 -0.923 1.00 51.01 H new ATOM 821 N ILE A 51 0.413 -1.504 -2.281 1.00 34.22 N ATOM 822 CA ILE A 51 -0.040 -1.085 -3.570 1.00 73.22 C ATOM 823 C ILE A 51 1.103 -1.012 -4.553 1.00 24.41 C ATOM 824 O ILE A 51 2.224 -0.639 -4.200 1.00 41.52 O ATOM 825 CB ILE A 51 -0.779 0.273 -3.510 1.00 74.13 C ATOM 826 CG1 ILE A 51 -1.995 0.156 -2.617 1.00 64.42 C ATOM 827 CG2 ILE A 51 -1.172 0.762 -4.891 1.00 22.15 C ATOM 828 CD1 ILE A 51 -2.917 1.370 -2.674 1.00 54.04 C ATOM 0 H ILE A 51 1.093 -0.875 -1.854 1.00 34.22 H new ATOM 0 HA ILE A 51 -0.749 -1.838 -3.914 1.00 73.22 H new ATOM 0 HB ILE A 51 -0.096 1.012 -3.091 1.00 74.13 H new ATOM 0 HG12 ILE A 51 -2.560 -0.732 -2.902 1.00 64.42 H new ATOM 0 HG13 ILE A 51 -1.666 0.008 -1.588 1.00 64.42 H new ATOM 0 HG21 ILE A 51 -1.688 1.718 -4.805 1.00 22.15 H new ATOM 0 HG22 ILE A 51 -0.277 0.886 -5.501 1.00 22.15 H new ATOM 0 HG23 ILE A 51 -1.833 0.034 -5.360 1.00 22.15 H new ATOM 0 HD11 ILE A 51 -3.766 1.214 -2.009 1.00 54.04 H new ATOM 0 HD12 ILE A 51 -2.369 2.258 -2.360 1.00 54.04 H new ATOM 0 HD13 ILE A 51 -3.276 1.507 -3.694 1.00 54.04 H new ATOM 840 N ASP A 52 0.808 -1.397 -5.764 1.00 75.34 N ATOM 841 CA ASP A 52 1.747 -1.383 -6.849 1.00 21.11 C ATOM 842 C ASP A 52 1.855 0.026 -7.441 1.00 1.23 C ATOM 843 O ASP A 52 0.837 0.649 -7.788 1.00 54.41 O ATOM 844 CB ASP A 52 1.278 -2.369 -7.890 1.00 40.45 C ATOM 845 CG ASP A 52 2.179 -2.461 -9.090 1.00 22.31 C ATOM 846 OD1 ASP A 52 3.140 -3.276 -9.074 1.00 34.53 O ATOM 847 OD2 ASP A 52 1.923 -1.761 -10.077 1.00 73.04 O ATOM 0 H ASP A 52 -0.116 -1.738 -6.029 1.00 75.34 H new ATOM 0 HA ASP A 52 2.738 -1.667 -6.494 1.00 21.11 H new ATOM 0 HB2 ASP A 52 1.197 -3.355 -7.432 1.00 40.45 H new ATOM 0 HB3 ASP A 52 0.278 -2.087 -8.219 1.00 40.45 H new ATOM 852 N PRO A 53 3.088 0.542 -7.579 1.00 70.25 N ATOM 853 CA PRO A 53 3.353 1.909 -8.066 1.00 0.32 C ATOM 854 C PRO A 53 3.124 2.087 -9.573 1.00 14.04 C ATOM 855 O PRO A 53 3.542 3.097 -10.160 1.00 3.10 O ATOM 856 CB PRO A 53 4.831 2.115 -7.729 1.00 72.51 C ATOM 857 CG PRO A 53 5.408 0.750 -7.781 1.00 63.11 C ATOM 858 CD PRO A 53 4.342 -0.167 -7.256 1.00 54.33 C ATOM 0 HA PRO A 53 2.675 2.628 -7.607 1.00 0.32 H new ATOM 0 HB2 PRO A 53 5.314 2.779 -8.445 1.00 72.51 H new ATOM 0 HB3 PRO A 53 4.956 2.563 -6.743 1.00 72.51 H new ATOM 0 HG2 PRO A 53 5.687 0.482 -8.800 1.00 63.11 H new ATOM 0 HG3 PRO A 53 6.312 0.685 -7.176 1.00 63.11 H new ATOM 0 HD2 PRO A 53 4.384 -1.146 -7.733 1.00 54.33 H new ATOM 0 HD3 PRO A 53 4.446 -0.331 -6.183 1.00 54.33 H new ATOM 866 N LYS A 54 2.480 1.131 -10.195 1.00 74.12 N ATOM 867 CA LYS A 54 2.163 1.220 -11.596 1.00 22.20 C ATOM 868 C LYS A 54 0.657 1.302 -11.822 1.00 33.34 C ATOM 869 O LYS A 54 0.193 1.252 -12.953 1.00 65.44 O ATOM 870 CB LYS A 54 2.795 0.067 -12.373 1.00 41.54 C ATOM 871 CG LYS A 54 4.318 0.089 -12.333 1.00 44.15 C ATOM 872 CD LYS A 54 4.939 -1.099 -13.047 1.00 53.01 C ATOM 873 CE LYS A 54 4.631 -2.410 -12.349 1.00 50.43 C ATOM 874 NZ LYS A 54 5.269 -3.558 -13.033 1.00 14.11 N ATOM 0 H LYS A 54 2.162 0.273 -9.745 1.00 74.12 H new ATOM 0 HA LYS A 54 2.592 2.146 -11.980 1.00 22.20 H new ATOM 0 HB2 LYS A 54 2.440 -0.878 -11.963 1.00 41.54 H new ATOM 0 HB3 LYS A 54 2.463 0.110 -13.410 1.00 41.54 H new ATOM 0 HG2 LYS A 54 4.676 1.011 -12.791 1.00 44.15 H new ATOM 0 HG3 LYS A 54 4.650 0.098 -11.295 1.00 44.15 H new ATOM 0 HD2 LYS A 54 4.569 -1.139 -14.072 1.00 53.01 H new ATOM 0 HD3 LYS A 54 6.019 -0.964 -13.103 1.00 53.01 H new ATOM 0 HE2 LYS A 54 4.978 -2.363 -11.317 1.00 50.43 H new ATOM 0 HE3 LYS A 54 3.552 -2.560 -12.316 1.00 50.43 H new ATOM 0 HZ1 LYS A 54 5.036 -4.436 -12.527 1.00 14.11 H new ATOM 0 HZ2 LYS A 54 4.919 -3.618 -14.011 1.00 14.11 H new ATOM 0 HZ3 LYS A 54 6.301 -3.427 -13.042 1.00 14.11 H new ATOM 888 N LEU A 55 -0.114 1.432 -10.737 1.00 42.43 N ATOM 889 CA LEU A 55 -1.534 1.632 -10.865 1.00 71.45 C ATOM 890 C LEU A 55 -1.823 2.987 -11.477 1.00 13.22 C ATOM 891 O LEU A 55 -1.155 3.980 -11.156 1.00 1.53 O ATOM 892 CB LEU A 55 -2.241 1.501 -9.534 1.00 33.55 C ATOM 893 CG LEU A 55 -2.385 0.111 -8.936 1.00 50.24 C ATOM 894 CD1 LEU A 55 -3.128 0.200 -7.631 1.00 54.23 C ATOM 895 CD2 LEU A 55 -3.151 -0.774 -9.870 1.00 33.12 C ATOM 0 H LEU A 55 0.230 1.401 -9.777 1.00 42.43 H new ATOM 0 HA LEU A 55 -1.917 0.852 -11.523 1.00 71.45 H new ATOM 0 HB2 LEU A 55 -1.711 2.122 -8.812 1.00 33.55 H new ATOM 0 HB3 LEU A 55 -3.240 1.922 -9.644 1.00 33.55 H new ATOM 0 HG LEU A 55 -1.391 -0.306 -8.773 1.00 50.24 H new ATOM 0 HD11 LEU A 55 -3.231 -0.797 -7.202 1.00 54.23 H new ATOM 0 HD12 LEU A 55 -2.575 0.837 -6.940 1.00 54.23 H new ATOM 0 HD13 LEU A 55 -4.117 0.625 -7.804 1.00 54.23 H new ATOM 0 HD21 LEU A 55 -3.248 -1.767 -9.432 1.00 33.12 H new ATOM 0 HD22 LEU A 55 -4.142 -0.353 -10.039 1.00 33.12 H new ATOM 0 HD23 LEU A 55 -2.621 -0.847 -10.820 1.00 33.12 H new ATOM 907 N LYS A 56 -2.827 3.021 -12.320 1.00 32.14 N ATOM 908 CA LYS A 56 -3.196 4.194 -13.106 1.00 42.14 C ATOM 909 C LYS A 56 -3.523 5.400 -12.230 1.00 63.33 C ATOM 910 O LYS A 56 -3.025 6.504 -12.473 1.00 33.42 O ATOM 911 CB LYS A 56 -4.373 3.846 -14.023 1.00 70.34 C ATOM 912 CG LYS A 56 -4.798 4.949 -14.969 1.00 73.51 C ATOM 913 CD LYS A 56 -5.943 4.486 -15.851 1.00 30.11 C ATOM 914 CE LYS A 56 -6.353 5.559 -16.833 1.00 52.12 C ATOM 915 NZ LYS A 56 -7.449 5.113 -17.715 1.00 53.13 N ATOM 0 H LYS A 56 -3.431 2.217 -12.489 1.00 32.14 H new ATOM 0 HA LYS A 56 -2.336 4.478 -13.712 1.00 42.14 H new ATOM 0 HB2 LYS A 56 -4.108 2.967 -14.610 1.00 70.34 H new ATOM 0 HB3 LYS A 56 -5.227 3.571 -13.404 1.00 70.34 H new ATOM 0 HG2 LYS A 56 -5.103 5.827 -14.399 1.00 73.51 H new ATOM 0 HG3 LYS A 56 -3.953 5.249 -15.589 1.00 73.51 H new ATOM 0 HD2 LYS A 56 -5.646 3.589 -16.394 1.00 30.11 H new ATOM 0 HD3 LYS A 56 -6.796 4.215 -15.229 1.00 30.11 H new ATOM 0 HE2 LYS A 56 -6.666 6.449 -16.287 1.00 52.12 H new ATOM 0 HE3 LYS A 56 -5.493 5.843 -17.439 1.00 52.12 H new ATOM 0 HZ1 LYS A 56 -7.699 5.879 -18.373 1.00 53.13 H new ATOM 0 HZ2 LYS A 56 -7.142 4.279 -18.255 1.00 53.13 H new ATOM 0 HZ3 LYS A 56 -8.279 4.866 -17.139 1.00 53.13 H new ATOM 929 N TRP A 57 -4.330 5.190 -11.203 1.00 44.52 N ATOM 930 CA TRP A 57 -4.707 6.290 -10.324 1.00 4.54 C ATOM 931 C TRP A 57 -3.557 6.632 -9.376 1.00 70.33 C ATOM 932 O TRP A 57 -3.433 7.759 -8.886 1.00 14.41 O ATOM 933 CB TRP A 57 -6.003 5.983 -9.556 1.00 4.34 C ATOM 934 CG TRP A 57 -5.920 4.874 -8.539 1.00 31.35 C ATOM 935 CD1 TRP A 57 -6.094 3.529 -8.742 1.00 3.10 C ATOM 936 CD2 TRP A 57 -5.664 5.035 -7.147 1.00 35.24 C ATOM 937 NE1 TRP A 57 -5.973 2.865 -7.553 1.00 1.42 N ATOM 938 CE2 TRP A 57 -5.708 3.763 -6.563 1.00 43.11 C ATOM 939 CE3 TRP A 57 -5.407 6.142 -6.340 1.00 41.22 C ATOM 940 CZ2 TRP A 57 -5.504 3.565 -5.206 1.00 5.05 C ATOM 941 CZ3 TRP A 57 -5.204 5.950 -4.998 1.00 34.33 C ATOM 942 CH2 TRP A 57 -5.254 4.676 -4.439 1.00 54.33 C ATOM 0 H TRP A 57 -4.732 4.285 -10.958 1.00 44.52 H new ATOM 0 HA TRP A 57 -4.908 7.165 -10.942 1.00 4.54 H new ATOM 0 HB2 TRP A 57 -6.325 6.892 -9.048 1.00 4.34 H new ATOM 0 HB3 TRP A 57 -6.779 5.730 -10.278 1.00 4.34 H new ATOM 0 HD1 TRP A 57 -6.296 3.065 -9.696 1.00 3.10 H new ATOM 0 HE1 TRP A 57 -6.066 1.857 -7.427 1.00 1.42 H new ATOM 0 HE3 TRP A 57 -5.368 7.134 -6.765 1.00 41.22 H new ATOM 0 HZ2 TRP A 57 -5.540 2.577 -4.770 1.00 5.05 H new ATOM 0 HZ3 TRP A 57 -5.002 6.801 -4.364 1.00 34.33 H new ATOM 0 HH2 TRP A 57 -5.092 4.559 -3.378 1.00 54.33 H new ATOM 953 N ILE A 58 -2.708 5.650 -9.141 1.00 4.44 N ATOM 954 CA ILE A 58 -1.523 5.834 -8.335 1.00 64.20 C ATOM 955 C ILE A 58 -0.561 6.765 -9.042 1.00 42.12 C ATOM 956 O ILE A 58 0.108 7.565 -8.410 1.00 72.14 O ATOM 957 CB ILE A 58 -0.855 4.463 -7.995 1.00 24.22 C ATOM 958 CG1 ILE A 58 -1.696 3.679 -6.987 1.00 63.24 C ATOM 959 CG2 ILE A 58 0.581 4.592 -7.523 1.00 0.13 C ATOM 960 CD1 ILE A 58 -1.862 4.371 -5.643 1.00 34.21 C ATOM 0 H ILE A 58 -2.823 4.704 -9.505 1.00 4.44 H new ATOM 0 HA ILE A 58 -1.808 6.292 -7.388 1.00 64.20 H new ATOM 0 HB ILE A 58 -0.817 3.904 -8.930 1.00 24.22 H new ATOM 0 HG12 ILE A 58 -2.682 3.499 -7.415 1.00 63.24 H new ATOM 0 HG13 ILE A 58 -1.236 2.704 -6.827 1.00 63.24 H new ATOM 0 HG21 ILE A 58 0.983 3.602 -7.305 1.00 0.13 H new ATOM 0 HG22 ILE A 58 1.180 5.062 -8.303 1.00 0.13 H new ATOM 0 HG23 ILE A 58 0.614 5.204 -6.622 1.00 0.13 H new ATOM 0 HD11 ILE A 58 -2.471 3.749 -4.986 1.00 34.21 H new ATOM 0 HD12 ILE A 58 -0.883 4.526 -5.190 1.00 34.21 H new ATOM 0 HD13 ILE A 58 -2.352 5.334 -5.788 1.00 34.21 H new ATOM 972 N GLN A 59 -0.543 6.695 -10.365 1.00 31.01 N ATOM 973 CA GLN A 59 0.312 7.566 -11.152 1.00 75.21 C ATOM 974 C GLN A 59 -0.092 9.009 -10.908 1.00 31.23 C ATOM 975 O GLN A 59 0.757 9.885 -10.773 1.00 21.42 O ATOM 976 CB GLN A 59 0.198 7.272 -12.639 1.00 53.50 C ATOM 977 CG GLN A 59 0.458 5.829 -13.054 1.00 34.22 C ATOM 978 CD GLN A 59 1.778 5.302 -12.562 1.00 13.24 C ATOM 979 OE1 GLN A 59 2.801 5.427 -13.224 1.00 42.01 O ATOM 980 NE2 GLN A 59 1.758 4.689 -11.412 1.00 60.14 N ATOM 0 H GLN A 59 -1.109 6.046 -10.913 1.00 31.01 H new ATOM 0 HA GLN A 59 1.344 7.392 -10.846 1.00 75.21 H new ATOM 0 HB2 GLN A 59 -0.803 7.550 -12.969 1.00 53.50 H new ATOM 0 HB3 GLN A 59 0.899 7.915 -13.172 1.00 53.50 H new ATOM 0 HG2 GLN A 59 -0.344 5.197 -12.672 1.00 34.22 H new ATOM 0 HG3 GLN A 59 0.428 5.759 -14.141 1.00 34.22 H new ATOM 0 HE21 GLN A 59 0.884 4.607 -10.893 1.00 60.14 H new ATOM 0 HE22 GLN A 59 2.617 4.291 -11.031 1.00 60.14 H new ATOM 989 N GLU A 60 -1.404 9.228 -10.824 1.00 62.42 N ATOM 990 CA GLU A 60 -1.960 10.539 -10.555 1.00 23.33 C ATOM 991 C GLU A 60 -1.586 10.979 -9.155 1.00 40.33 C ATOM 992 O GLU A 60 -1.186 12.122 -8.939 1.00 43.52 O ATOM 993 CB GLU A 60 -3.480 10.516 -10.677 1.00 70.10 C ATOM 994 CG GLU A 60 -4.005 10.083 -12.027 1.00 12.34 C ATOM 995 CD GLU A 60 -5.502 10.161 -12.091 1.00 43.34 C ATOM 996 OE1 GLU A 60 -6.033 11.248 -12.414 1.00 60.31 O ATOM 997 OE2 GLU A 60 -6.186 9.151 -11.822 1.00 22.11 O ATOM 0 H GLU A 60 -2.105 8.497 -10.942 1.00 62.42 H new ATOM 0 HA GLU A 60 -1.554 11.238 -11.286 1.00 23.33 H new ATOM 0 HB2 GLU A 60 -3.881 9.846 -9.916 1.00 70.10 H new ATOM 0 HB3 GLU A 60 -3.862 11.513 -10.458 1.00 70.10 H new ATOM 0 HG2 GLU A 60 -3.574 10.714 -12.804 1.00 12.34 H new ATOM 0 HG3 GLU A 60 -3.685 9.061 -12.232 1.00 12.34 H new ATOM 1004 N TYR A 61 -1.713 10.055 -8.201 1.00 14.24 N ATOM 1005 CA TYR A 61 -1.383 10.332 -6.815 1.00 31.34 C ATOM 1006 C TYR A 61 0.083 10.744 -6.677 1.00 52.54 C ATOM 1007 O TYR A 61 0.397 11.745 -6.015 1.00 11.11 O ATOM 1008 CB TYR A 61 -1.712 9.133 -5.902 1.00 24.23 C ATOM 1009 CG TYR A 61 -1.438 9.400 -4.431 1.00 3.02 C ATOM 1010 CD1 TYR A 61 -2.290 10.203 -3.685 1.00 55.21 C ATOM 1011 CD2 TYR A 61 -0.317 8.872 -3.798 1.00 13.05 C ATOM 1012 CE1 TYR A 61 -2.039 10.468 -2.356 1.00 71.43 C ATOM 1013 CE2 TYR A 61 -0.057 9.138 -2.467 1.00 30.41 C ATOM 1014 CZ TYR A 61 -0.922 9.934 -1.751 1.00 72.12 C ATOM 1015 OH TYR A 61 -0.662 10.213 -0.425 1.00 15.31 O ATOM 0 H TYR A 61 -2.044 9.105 -8.371 1.00 14.24 H new ATOM 0 HA TYR A 61 -2.003 11.167 -6.489 1.00 31.34 H new ATOM 0 HB2 TYR A 61 -2.762 8.869 -6.026 1.00 24.23 H new ATOM 0 HB3 TYR A 61 -1.127 8.271 -6.222 1.00 24.23 H new ATOM 0 HD1 TYR A 61 -3.165 10.628 -4.154 1.00 55.21 H new ATOM 0 HD2 TYR A 61 0.361 8.244 -4.356 1.00 13.05 H new ATOM 0 HE1 TYR A 61 -2.715 11.092 -1.791 1.00 71.43 H new ATOM 0 HE2 TYR A 61 0.820 8.724 -1.991 1.00 30.41 H new ATOM 0 HH TYR A 61 0.162 9.759 -0.151 1.00 15.31 H new ATOM 1025 N LEU A 62 0.967 9.996 -7.315 1.00 75.44 N ATOM 1026 CA LEU A 62 2.382 10.316 -7.282 1.00 22.51 C ATOM 1027 C LEU A 62 2.673 11.606 -7.992 1.00 31.13 C ATOM 1028 O LEU A 62 3.407 12.439 -7.469 1.00 42.01 O ATOM 1029 CB LEU A 62 3.274 9.179 -7.801 1.00 21.33 C ATOM 1030 CG LEU A 62 3.579 8.027 -6.818 1.00 63.32 C ATOM 1031 CD1 LEU A 62 2.333 7.336 -6.333 1.00 74.21 C ATOM 1032 CD2 LEU A 62 4.521 7.039 -7.452 1.00 63.24 C ATOM 0 H LEU A 62 0.731 9.167 -7.860 1.00 75.44 H new ATOM 0 HA LEU A 62 2.635 10.444 -6.230 1.00 22.51 H new ATOM 0 HB2 LEU A 62 2.801 8.754 -8.686 1.00 21.33 H new ATOM 0 HB3 LEU A 62 4.222 9.611 -8.122 1.00 21.33 H new ATOM 0 HG LEU A 62 4.055 8.468 -5.942 1.00 63.32 H new ATOM 0 HD11 LEU A 62 2.605 6.535 -5.645 1.00 74.21 H new ATOM 0 HD12 LEU A 62 1.695 8.055 -5.819 1.00 74.21 H new ATOM 0 HD13 LEU A 62 1.795 6.917 -7.183 1.00 74.21 H new ATOM 0 HD21 LEU A 62 4.728 6.232 -6.750 1.00 63.24 H new ATOM 0 HD22 LEU A 62 4.065 6.628 -8.353 1.00 63.24 H new ATOM 0 HD23 LEU A 62 5.453 7.541 -7.713 1.00 63.24 H new ATOM 1044 N GLU A 63 2.061 11.798 -9.159 1.00 62.53 N ATOM 1045 CA GLU A 63 2.247 12.994 -9.929 1.00 53.42 C ATOM 1046 C GLU A 63 1.857 14.214 -9.129 1.00 71.13 C ATOM 1047 O GLU A 63 2.594 15.187 -9.089 1.00 25.35 O ATOM 1048 CB GLU A 63 1.454 12.952 -11.230 1.00 75.42 C ATOM 1049 CG GLU A 63 1.564 14.232 -12.017 1.00 14.33 C ATOM 1050 CD GLU A 63 0.750 14.244 -13.276 1.00 0.12 C ATOM 1051 OE1 GLU A 63 -0.470 14.502 -13.203 1.00 34.44 O ATOM 1052 OE2 GLU A 63 1.319 14.048 -14.360 1.00 33.20 O ATOM 0 H GLU A 63 1.427 11.122 -9.584 1.00 62.53 H new ATOM 0 HA GLU A 63 3.306 13.056 -10.177 1.00 53.42 H new ATOM 0 HB2 GLU A 63 1.809 12.122 -11.841 1.00 75.42 H new ATOM 0 HB3 GLU A 63 0.405 12.757 -11.006 1.00 75.42 H new ATOM 0 HG2 GLU A 63 1.250 15.063 -11.385 1.00 14.33 H new ATOM 0 HG3 GLU A 63 2.610 14.402 -12.271 1.00 14.33 H new ATOM 1059 N LYS A 64 0.714 14.173 -8.477 1.00 75.01 N ATOM 1060 CA LYS A 64 0.321 15.313 -7.727 1.00 42.25 C ATOM 1061 C LYS A 64 1.237 15.523 -6.532 1.00 74.33 C ATOM 1062 O LYS A 64 1.634 16.649 -6.242 1.00 41.42 O ATOM 1063 CB LYS A 64 -1.159 15.311 -7.352 1.00 1.23 C ATOM 1064 CG LYS A 64 -1.595 14.265 -6.380 1.00 4.04 C ATOM 1065 CD LYS A 64 -3.085 14.317 -6.237 1.00 50.45 C ATOM 1066 CE LYS A 64 -3.578 13.374 -5.181 1.00 4.11 C ATOM 1067 NZ LYS A 64 -3.163 13.798 -3.826 1.00 23.23 N ATOM 0 H LYS A 64 0.069 13.383 -8.459 1.00 75.01 H new ATOM 0 HA LYS A 64 0.438 16.177 -8.381 1.00 42.25 H new ATOM 0 HB2 LYS A 64 -1.408 16.288 -6.937 1.00 1.23 H new ATOM 0 HB3 LYS A 64 -1.743 15.194 -8.265 1.00 1.23 H new ATOM 0 HG2 LYS A 64 -1.285 13.279 -6.725 1.00 4.04 H new ATOM 0 HG3 LYS A 64 -1.119 14.429 -5.413 1.00 4.04 H new ATOM 0 HD2 LYS A 64 -3.391 15.333 -5.988 1.00 50.45 H new ATOM 0 HD3 LYS A 64 -3.550 14.069 -7.191 1.00 50.45 H new ATOM 0 HE2 LYS A 64 -4.665 13.315 -5.226 1.00 4.11 H new ATOM 0 HE3 LYS A 64 -3.196 12.373 -5.381 1.00 4.11 H new ATOM 0 HZ1 LYS A 64 -3.709 13.271 -3.115 1.00 23.23 H new ATOM 0 HZ2 LYS A 64 -2.149 13.605 -3.697 1.00 23.23 H new ATOM 0 HZ3 LYS A 64 -3.339 14.817 -3.712 1.00 23.23 H new ATOM 1081 N ALA A 65 1.631 14.438 -5.890 1.00 0.03 N ATOM 1082 CA ALA A 65 2.510 14.520 -4.740 1.00 14.23 C ATOM 1083 C ALA A 65 3.870 15.139 -5.097 1.00 5.34 C ATOM 1084 O ALA A 65 4.359 16.018 -4.383 1.00 1.45 O ATOM 1085 CB ALA A 65 2.701 13.142 -4.114 1.00 11.23 C ATOM 0 H ALA A 65 1.356 13.490 -6.146 1.00 0.03 H new ATOM 0 HA ALA A 65 2.033 15.178 -4.013 1.00 14.23 H new ATOM 0 HB1 ALA A 65 3.364 13.223 -3.252 1.00 11.23 H new ATOM 0 HB2 ALA A 65 1.735 12.751 -3.794 1.00 11.23 H new ATOM 0 HB3 ALA A 65 3.141 12.467 -4.848 1.00 11.23 H new ATOM 1091 N LEU A 66 4.458 14.704 -6.206 1.00 24.03 N ATOM 1092 CA LEU A 66 5.782 15.177 -6.608 1.00 21.10 C ATOM 1093 C LEU A 66 5.785 16.395 -7.549 1.00 41.43 C ATOM 1094 O LEU A 66 6.786 17.099 -7.647 1.00 31.10 O ATOM 1095 CB LEU A 66 6.669 14.007 -7.150 1.00 22.24 C ATOM 1096 CG LEU A 66 6.151 13.147 -8.333 1.00 65.24 C ATOM 1097 CD1 LEU A 66 6.042 13.932 -9.628 1.00 25.13 C ATOM 1098 CD2 LEU A 66 7.029 11.925 -8.523 1.00 70.01 C ATOM 0 H LEU A 66 4.041 14.025 -6.843 1.00 24.03 H new ATOM 0 HA LEU A 66 6.235 15.553 -5.690 1.00 21.10 H new ATOM 0 HB2 LEU A 66 7.626 14.433 -7.449 1.00 22.24 H new ATOM 0 HB3 LEU A 66 6.867 13.333 -6.317 1.00 22.24 H new ATOM 0 HG LEU A 66 5.141 12.828 -8.074 1.00 65.24 H new ATOM 0 HD11 LEU A 66 5.675 13.279 -10.420 1.00 25.13 H new ATOM 0 HD12 LEU A 66 5.350 14.763 -9.493 1.00 25.13 H new ATOM 0 HD13 LEU A 66 7.023 14.319 -9.903 1.00 25.13 H new ATOM 0 HD21 LEU A 66 6.652 11.332 -9.357 1.00 70.01 H new ATOM 0 HD22 LEU A 66 8.051 12.240 -8.735 1.00 70.01 H new ATOM 0 HD23 LEU A 66 7.016 11.323 -7.615 1.00 70.01 H new