USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 438 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 10 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 12 GLN : amide:sc= -3.78! C(o=-3.8!,f=-8.1!) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.747 F(o=-2.1!,f=-0.75) USER MOD Single : A 16 ASN : amide:sc= -0.0328 K(o=-0.033,f=-0.7) USER MOD Single : A 22 SER OG : rot 180:sc= -0.0139 USER MOD Single : A 26 THR OG1 : rot -37:sc= 1.23 USER MOD Single : A 40 THR OG1 : rot 6:sc= 1.13 USER MOD Single : A 60 SER OG : rot 180:sc= 0.0307 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 ASN :FLIP amide:sc= -0.0566 F(o=-1.3!,f=-0.057) USER MOD Single : A 70 ASN : amide:sc= -1.8! C(o=-1.8!,f=-9.1!) USER MOD Single : A 72 SER OG : rot 180:sc= -2.06! USER MOD ----------------------------------------------------------------- ATOM 111 N SER A 10 -6.148 7.218 -2.178 1.00 0.38 N ATOM 112 CA SER A 10 -6.879 6.073 -2.693 1.00 0.39 C ATOM 113 C SER A 10 -6.885 4.954 -1.660 1.00 0.28 C ATOM 114 O SER A 10 -5.989 4.878 -0.825 1.00 0.29 O ATOM 115 CB SER A 10 -6.239 5.592 -3.999 1.00 0.52 C ATOM 116 OG SER A 10 -6.987 4.546 -4.591 1.00 0.96 O ATOM 0 HA SER A 10 -7.909 6.366 -2.895 1.00 0.39 H new ATOM 0 HB2 SER A 10 -6.163 6.426 -4.697 1.00 0.52 H new ATOM 0 HB3 SER A 10 -5.224 5.248 -3.802 1.00 0.52 H new ATOM 0 HG SER A 10 -6.553 4.263 -5.423 1.00 0.96 H new ATOM 122 N ILE A 11 -7.912 4.116 -1.685 1.00 0.32 N ATOM 123 CA ILE A 11 -7.975 2.993 -0.766 1.00 0.27 C ATOM 124 C ILE A 11 -7.749 1.678 -1.486 1.00 0.20 C ATOM 125 O ILE A 11 -8.346 1.397 -2.529 1.00 0.26 O ATOM 126 CB ILE A 11 -9.310 2.932 -0.004 1.00 0.39 C ATOM 127 CG1 ILE A 11 -9.506 4.219 0.773 1.00 0.50 C ATOM 128 CG2 ILE A 11 -9.345 1.736 0.937 1.00 0.40 C ATOM 129 CD1 ILE A 11 -10.710 4.199 1.684 1.00 0.96 C ATOM 0 H ILE A 11 -8.703 4.192 -2.324 1.00 0.32 H new ATOM 0 HA ILE A 11 -7.176 3.151 -0.042 1.00 0.27 H new ATOM 0 HB ILE A 11 -10.120 2.816 -0.724 1.00 0.39 H new ATOM 0 HG12 ILE A 11 -8.614 4.413 1.368 1.00 0.50 H new ATOM 0 HG13 ILE A 11 -9.607 5.046 0.070 1.00 0.50 H new ATOM 0 HG21 ILE A 11 -10.299 1.715 1.464 1.00 0.40 H new ATOM 0 HG22 ILE A 11 -9.228 0.817 0.362 1.00 0.40 H new ATOM 0 HG23 ILE A 11 -8.533 1.818 1.660 1.00 0.40 H new ATOM 0 HD11 ILE A 11 -10.786 5.152 2.207 1.00 0.96 H new ATOM 0 HD12 ILE A 11 -11.611 4.036 1.093 1.00 0.96 H new ATOM 0 HD13 ILE A 11 -10.603 3.394 2.411 1.00 0.96 H new ATOM 141 N GLN A 12 -6.894 0.875 -0.899 1.00 0.13 N ATOM 142 CA GLN A 12 -6.555 -0.429 -1.442 1.00 0.10 C ATOM 143 C GLN A 12 -6.425 -1.453 -0.326 1.00 0.11 C ATOM 144 O GLN A 12 -6.372 -1.104 0.855 1.00 0.17 O ATOM 145 CB GLN A 12 -5.266 -0.394 -2.283 1.00 0.12 C ATOM 146 CG GLN A 12 -4.215 0.608 -1.826 1.00 0.22 C ATOM 147 CD GLN A 12 -4.442 2.007 -2.368 1.00 0.39 C ATOM 148 OE1 GLN A 12 -4.173 2.992 -1.691 1.00 0.91 O ATOM 149 NE2 GLN A 12 -4.892 2.108 -3.613 1.00 0.35 N ATOM 0 H GLN A 12 -6.410 1.103 -0.030 1.00 0.13 H new ATOM 0 HA GLN A 12 -7.369 -0.720 -2.105 1.00 0.10 H new ATOM 0 HB2 GLN A 12 -4.821 -1.389 -2.277 1.00 0.12 H new ATOM 0 HB3 GLN A 12 -5.532 -0.170 -3.316 1.00 0.12 H new ATOM 0 HG2 GLN A 12 -4.208 0.645 -0.737 1.00 0.22 H new ATOM 0 HG3 GLN A 12 -3.231 0.260 -2.140 1.00 0.22 H new ATOM 0 HE21 GLN A 12 -5.106 1.266 -4.148 1.00 0.35 H new ATOM 0 HE22 GLN A 12 -5.024 3.027 -4.035 1.00 0.35 H new ATOM 158 N CYS A 13 -6.415 -2.714 -0.707 1.00 0.12 N ATOM 159 CA CYS A 13 -6.262 -3.805 0.232 1.00 0.16 C ATOM 160 C CYS A 13 -4.904 -4.466 0.025 1.00 0.13 C ATOM 161 O CYS A 13 -4.695 -5.197 -0.944 1.00 0.15 O ATOM 162 CB CYS A 13 -7.403 -4.816 0.059 1.00 0.25 C ATOM 163 SG CYS A 13 -7.239 -6.300 1.105 1.00 0.34 S ATOM 0 H CYS A 13 -6.513 -3.011 -1.678 1.00 0.12 H new ATOM 0 HA CYS A 13 -6.309 -3.420 1.251 1.00 0.16 H new ATOM 0 HB2 CYS A 13 -8.349 -4.325 0.288 1.00 0.25 H new ATOM 0 HB3 CYS A 13 -7.448 -5.123 -0.986 1.00 0.25 H new ATOM 168 N CYS A 14 -3.976 -4.182 0.927 1.00 0.12 N ATOM 169 CA CYS A 14 -2.603 -4.645 0.793 1.00 0.12 C ATOM 170 C CYS A 14 -2.400 -5.988 1.463 1.00 0.15 C ATOM 171 O CYS A 14 -2.775 -6.187 2.620 1.00 0.19 O ATOM 172 CB CYS A 14 -1.629 -3.640 1.397 1.00 0.14 C ATOM 173 SG CYS A 14 -1.423 -2.097 0.447 1.00 0.13 S ATOM 0 H CYS A 14 -4.151 -3.629 1.766 1.00 0.12 H new ATOM 0 HA CYS A 14 -2.407 -4.749 -0.274 1.00 0.12 H new ATOM 0 HB2 CYS A 14 -1.968 -3.387 2.402 1.00 0.14 H new ATOM 0 HB3 CYS A 14 -0.655 -4.118 1.500 1.00 0.14 H new ATOM 178 N GLN A 15 -1.793 -6.898 0.721 1.00 0.15 N ATOM 179 CA GLN A 15 -1.452 -8.208 1.233 1.00 0.16 C ATOM 180 C GLN A 15 -0.267 -8.102 2.194 1.00 0.18 C ATOM 181 O GLN A 15 -0.143 -8.887 3.131 1.00 0.23 O ATOM 182 CB GLN A 15 -1.173 -9.159 0.049 1.00 0.17 C ATOM 183 CG GLN A 15 0.222 -9.773 -0.006 1.00 0.23 C ATOM 184 CD GLN A 15 0.432 -10.895 1.002 1.00 0.31 C ATOM 185 OE1 GLN A 15 -0.626 -11.635 1.306 1.00 0.38 O flip ATOM 186 NE2 GLN A 15 1.541 -11.103 1.495 1.00 0.33 N flip ATOM 0 H GLN A 15 -1.524 -6.747 -0.251 1.00 0.15 H new ATOM 0 HA GLN A 15 -2.284 -8.622 1.802 1.00 0.16 H new ATOM 0 HB2 GLN A 15 -1.903 -9.968 0.080 1.00 0.17 H new ATOM 0 HB3 GLN A 15 -1.343 -8.611 -0.878 1.00 0.17 H new ATOM 0 HG2 GLN A 15 0.401 -10.159 -1.010 1.00 0.23 H new ATOM 0 HG3 GLN A 15 0.961 -8.992 0.172 1.00 0.23 H new ATOM 0 HE21 GLN A 15 2.332 -10.513 1.238 1.00 0.33 H new ATOM 0 HE22 GLN A 15 1.668 -11.865 2.161 1.00 0.33 H new ATOM 195 N ASN A 16 0.585 -7.110 1.971 1.00 0.17 N ATOM 196 CA ASN A 16 1.746 -6.892 2.823 1.00 0.21 C ATOM 197 C ASN A 16 1.942 -5.408 3.098 1.00 0.21 C ATOM 198 O ASN A 16 2.415 -4.668 2.240 1.00 0.40 O ATOM 199 CB ASN A 16 2.998 -7.428 2.154 1.00 0.29 C ATOM 200 CG ASN A 16 3.963 -8.075 3.126 1.00 0.62 C ATOM 201 OD1 ASN A 16 4.046 -7.691 4.291 1.00 1.03 O ATOM 202 ND2 ASN A 16 4.696 -9.068 2.648 1.00 0.75 N ATOM 0 H ASN A 16 0.493 -6.442 1.205 1.00 0.17 H new ATOM 0 HA ASN A 16 1.572 -7.417 3.762 1.00 0.21 H new ATOM 0 HB2 ASN A 16 2.713 -8.157 1.395 1.00 0.29 H new ATOM 0 HB3 ASN A 16 3.504 -6.612 1.638 1.00 0.29 H new ATOM 0 HD21 ASN A 16 5.362 -9.547 3.253 1.00 0.75 H new ATOM 0 HD22 ASN A 16 4.594 -9.354 1.674 1.00 0.75 H new ATOM 209 N VAL A 17 1.584 -4.980 4.288 1.00 0.16 N ATOM 210 CA VAL A 17 1.760 -3.587 4.686 1.00 0.13 C ATOM 211 C VAL A 17 3.008 -3.447 5.544 1.00 0.14 C ATOM 212 O VAL A 17 3.015 -3.831 6.715 1.00 0.18 O ATOM 213 CB VAL A 17 0.540 -3.039 5.459 1.00 0.14 C ATOM 214 CG1 VAL A 17 0.772 -1.592 5.875 1.00 0.17 C ATOM 215 CG2 VAL A 17 -0.718 -3.150 4.616 1.00 0.14 C ATOM 0 H VAL A 17 1.167 -5.574 5.005 1.00 0.16 H new ATOM 0 HA VAL A 17 1.864 -3.001 3.773 1.00 0.13 H new ATOM 0 HB VAL A 17 0.409 -3.640 6.359 1.00 0.14 H new ATOM 0 HG11 VAL A 17 -0.099 -1.225 6.418 1.00 0.17 H new ATOM 0 HG12 VAL A 17 1.651 -1.535 6.517 1.00 0.17 H new ATOM 0 HG13 VAL A 17 0.931 -0.979 4.988 1.00 0.17 H new ATOM 0 HG21 VAL A 17 -1.567 -2.759 5.177 1.00 0.14 H new ATOM 0 HG22 VAL A 17 -0.593 -2.575 3.699 1.00 0.14 H new ATOM 0 HG23 VAL A 17 -0.898 -4.196 4.367 1.00 0.14 H new ATOM 225 N VAL A 18 4.061 -2.908 4.954 1.00 0.12 N ATOM 226 CA VAL A 18 5.346 -2.803 5.626 1.00 0.13 C ATOM 227 C VAL A 18 5.929 -1.401 5.474 1.00 0.12 C ATOM 228 O VAL A 18 5.747 -0.753 4.445 1.00 0.12 O ATOM 229 CB VAL A 18 6.353 -3.832 5.063 1.00 0.13 C ATOM 230 CG1 VAL A 18 5.926 -5.250 5.410 1.00 0.18 C ATOM 231 CG2 VAL A 18 6.494 -3.675 3.556 1.00 0.13 C ATOM 0 H VAL A 18 4.051 -2.534 4.005 1.00 0.12 H new ATOM 0 HA VAL A 18 5.175 -3.009 6.683 1.00 0.13 H new ATOM 0 HB VAL A 18 7.323 -3.643 5.523 1.00 0.13 H new ATOM 0 HG11 VAL A 18 6.649 -5.957 5.004 1.00 0.18 H new ATOM 0 HG12 VAL A 18 5.879 -5.361 6.493 1.00 0.18 H new ATOM 0 HG13 VAL A 18 4.944 -5.449 4.982 1.00 0.18 H new ATOM 0 HG21 VAL A 18 7.207 -4.408 3.179 1.00 0.13 H new ATOM 0 HG22 VAL A 18 5.526 -3.833 3.081 1.00 0.13 H new ATOM 0 HG23 VAL A 18 6.851 -2.671 3.327 1.00 0.13 H new ATOM 241 N PRO A 19 6.610 -0.897 6.514 1.00 0.14 N ATOM 242 CA PRO A 19 7.346 0.364 6.425 1.00 0.15 C ATOM 243 C PRO A 19 8.441 0.294 5.368 1.00 0.12 C ATOM 244 O PRO A 19 9.153 -0.704 5.264 1.00 0.10 O ATOM 245 CB PRO A 19 7.948 0.542 7.823 1.00 0.17 C ATOM 246 CG PRO A 19 7.146 -0.346 8.714 1.00 0.19 C ATOM 247 CD PRO A 19 6.690 -1.494 7.857 1.00 0.17 C ATOM 0 HA PRO A 19 6.706 1.196 6.131 1.00 0.15 H new ATOM 0 HB2 PRO A 19 9.002 0.263 7.836 1.00 0.17 H new ATOM 0 HB3 PRO A 19 7.889 1.581 8.147 1.00 0.17 H new ATOM 0 HG2 PRO A 19 7.745 -0.700 9.553 1.00 0.19 H new ATOM 0 HG3 PRO A 19 6.294 0.189 9.134 1.00 0.19 H new ATOM 0 HD2 PRO A 19 7.395 -2.325 7.887 1.00 0.17 H new ATOM 0 HD3 PRO A 19 5.725 -1.883 8.184 1.00 0.17 H new ATOM 255 N GLY A 20 8.561 1.350 4.574 1.00 0.14 N ATOM 256 CA GLY A 20 9.554 1.382 3.516 1.00 0.13 C ATOM 257 C GLY A 20 10.972 1.371 4.052 1.00 0.14 C ATOM 258 O GLY A 20 11.908 0.997 3.350 1.00 0.18 O ATOM 0 H GLY A 20 7.986 2.189 4.644 1.00 0.14 H new ATOM 0 HA2 GLY A 20 9.410 0.523 2.860 1.00 0.13 H new ATOM 0 HA3 GLY A 20 9.405 2.275 2.909 1.00 0.13 H new ATOM 262 N ASP A 21 11.121 1.786 5.301 1.00 0.17 N ATOM 263 CA ASP A 21 12.408 1.775 5.984 1.00 0.21 C ATOM 264 C ASP A 21 12.524 0.535 6.863 1.00 0.19 C ATOM 265 O ASP A 21 13.512 0.350 7.578 1.00 0.23 O ATOM 266 CB ASP A 21 12.567 3.038 6.838 1.00 0.31 C ATOM 267 CG ASP A 21 11.540 3.121 7.955 1.00 1.23 C ATOM 268 OD1 ASP A 21 11.941 3.269 9.129 1.00 1.22 O ATOM 269 OD2 ASP A 21 10.328 3.030 7.668 1.00 2.27 O ATOM 0 H ASP A 21 10.353 2.140 5.871 1.00 0.17 H new ATOM 0 HA ASP A 21 13.200 1.755 5.235 1.00 0.21 H new ATOM 0 HB2 ASP A 21 13.568 3.058 7.268 1.00 0.31 H new ATOM 0 HB3 ASP A 21 12.477 3.917 6.200 1.00 0.31 H new ATOM 274 N SER A 22 11.508 -0.312 6.803 1.00 0.16 N ATOM 275 CA SER A 22 11.520 -1.573 7.521 1.00 0.17 C ATOM 276 C SER A 22 12.428 -2.557 6.814 1.00 0.16 C ATOM 277 O SER A 22 12.638 -2.447 5.611 1.00 0.14 O ATOM 278 CB SER A 22 10.107 -2.160 7.611 1.00 0.18 C ATOM 279 OG SER A 22 10.117 -3.466 8.161 1.00 0.24 O ATOM 0 H SER A 22 10.661 -0.145 6.260 1.00 0.16 H new ATOM 0 HA SER A 22 11.889 -1.390 8.530 1.00 0.17 H new ATOM 0 HB2 SER A 22 9.482 -1.511 8.224 1.00 0.18 H new ATOM 0 HB3 SER A 22 9.660 -2.187 6.617 1.00 0.18 H new ATOM 0 HG SER A 22 9.200 -3.809 8.205 1.00 0.24 H new ATOM 285 N ASP A 23 12.951 -3.519 7.550 1.00 0.20 N ATOM 286 CA ASP A 23 13.788 -4.557 6.957 1.00 0.22 C ATOM 287 C ASP A 23 13.041 -5.225 5.819 1.00 0.20 C ATOM 288 O ASP A 23 13.604 -5.505 4.759 1.00 0.22 O ATOM 289 CB ASP A 23 14.167 -5.605 8.000 1.00 0.29 C ATOM 290 CG ASP A 23 15.146 -5.081 9.024 1.00 0.59 C ATOM 291 OD1 ASP A 23 14.698 -4.489 10.029 1.00 1.06 O ATOM 292 OD2 ASP A 23 16.368 -5.254 8.837 1.00 0.61 O ATOM 0 H ASP A 23 12.815 -3.608 8.557 1.00 0.20 H new ATOM 0 HA ASP A 23 14.699 -4.094 6.579 1.00 0.22 H new ATOM 0 HB2 ASP A 23 13.266 -5.949 8.508 1.00 0.29 H new ATOM 0 HB3 ASP A 23 14.600 -6.470 7.499 1.00 0.29 H new ATOM 297 N LEU A 24 11.761 -5.456 6.054 1.00 0.20 N ATOM 298 CA LEU A 24 10.879 -6.008 5.043 1.00 0.21 C ATOM 299 C LEU A 24 10.719 -5.038 3.881 1.00 0.17 C ATOM 300 O LEU A 24 11.164 -5.314 2.773 1.00 0.18 O ATOM 301 CB LEU A 24 9.511 -6.319 5.652 1.00 0.26 C ATOM 302 CG LEU A 24 9.196 -7.802 5.841 1.00 0.35 C ATOM 303 CD1 LEU A 24 9.101 -8.501 4.493 1.00 1.03 C ATOM 304 CD2 LEU A 24 10.243 -8.468 6.719 1.00 1.11 C ATOM 0 H LEU A 24 11.306 -5.267 6.947 1.00 0.20 H new ATOM 0 HA LEU A 24 11.322 -6.930 4.667 1.00 0.21 H new ATOM 0 HB2 LEU A 24 9.444 -5.825 6.621 1.00 0.26 H new ATOM 0 HB3 LEU A 24 8.742 -5.880 5.016 1.00 0.26 H new ATOM 0 HG LEU A 24 8.231 -7.887 6.342 1.00 0.35 H new ATOM 0 HD11 LEU A 24 8.876 -9.557 4.646 1.00 1.03 H new ATOM 0 HD12 LEU A 24 8.309 -8.043 3.901 1.00 1.03 H new ATOM 0 HD13 LEU A 24 10.050 -8.405 3.966 1.00 1.03 H new ATOM 0 HD21 LEU A 24 9.999 -9.523 6.840 1.00 1.11 H new ATOM 0 HD22 LEU A 24 11.223 -8.374 6.252 1.00 1.11 H new ATOM 0 HD23 LEU A 24 10.259 -7.985 7.696 1.00 1.11 H new ATOM 316 N GLY A 25 10.114 -3.887 4.162 1.00 0.14 N ATOM 317 CA GLY A 25 9.789 -2.925 3.122 1.00 0.12 C ATOM 318 C GLY A 25 10.988 -2.482 2.309 1.00 0.12 C ATOM 319 O GLY A 25 10.900 -2.352 1.088 1.00 0.16 O ATOM 0 H GLY A 25 9.840 -3.601 5.102 1.00 0.14 H new ATOM 0 HA2 GLY A 25 9.048 -3.363 2.453 1.00 0.12 H new ATOM 0 HA3 GLY A 25 9.328 -2.050 3.580 1.00 0.12 H new ATOM 323 N THR A 26 12.112 -2.274 2.976 1.00 0.13 N ATOM 324 CA THR A 26 13.318 -1.818 2.307 1.00 0.16 C ATOM 325 C THR A 26 13.826 -2.887 1.352 1.00 0.20 C ATOM 326 O THR A 26 14.212 -2.593 0.222 1.00 0.24 O ATOM 327 CB THR A 26 14.421 -1.455 3.325 1.00 0.18 C ATOM 328 OG1 THR A 26 13.937 -0.471 4.247 1.00 0.20 O ATOM 329 CG2 THR A 26 15.656 -0.908 2.637 1.00 0.23 C ATOM 0 H THR A 26 12.213 -2.414 3.981 1.00 0.13 H new ATOM 0 HA THR A 26 13.068 -0.920 1.742 1.00 0.16 H new ATOM 0 HB THR A 26 14.688 -2.370 3.854 1.00 0.18 H new ATOM 0 HG1 THR A 26 13.359 0.164 3.774 1.00 0.20 H new ATOM 0 HG21 THR A 26 16.411 -0.664 3.384 1.00 0.23 H new ATOM 0 HG22 THR A 26 16.053 -1.657 1.952 1.00 0.23 H new ATOM 0 HG23 THR A 26 15.394 -0.009 2.079 1.00 0.23 H new ATOM 337 N LEU A 27 13.789 -4.132 1.803 1.00 0.21 N ATOM 338 CA LEU A 27 14.200 -5.251 0.974 1.00 0.28 C ATOM 339 C LEU A 27 13.233 -5.395 -0.198 1.00 0.29 C ATOM 340 O LEU A 27 13.644 -5.659 -1.329 1.00 0.34 O ATOM 341 CB LEU A 27 14.241 -6.535 1.824 1.00 0.33 C ATOM 342 CG LEU A 27 15.008 -7.731 1.236 1.00 0.57 C ATOM 343 CD1 LEU A 27 14.223 -8.408 0.124 1.00 1.01 C ATOM 344 CD2 LEU A 27 16.371 -7.287 0.731 1.00 1.00 C ATOM 0 H LEU A 27 13.478 -4.391 2.739 1.00 0.21 H new ATOM 0 HA LEU A 27 15.199 -5.074 0.576 1.00 0.28 H new ATOM 0 HB2 LEU A 27 14.683 -6.289 2.790 1.00 0.33 H new ATOM 0 HB3 LEU A 27 13.215 -6.850 2.014 1.00 0.33 H new ATOM 0 HG LEU A 27 15.146 -8.462 2.033 1.00 0.57 H new ATOM 0 HD11 LEU A 27 14.797 -9.248 -0.267 1.00 1.01 H new ATOM 0 HD12 LEU A 27 13.273 -8.769 0.517 1.00 1.01 H new ATOM 0 HD13 LEU A 27 14.036 -7.693 -0.677 1.00 1.01 H new ATOM 0 HD21 LEU A 27 16.903 -8.144 0.318 1.00 1.00 H new ATOM 0 HD22 LEU A 27 16.243 -6.531 -0.044 1.00 1.00 H new ATOM 0 HD23 LEU A 27 16.946 -6.867 1.557 1.00 1.00 H new ATOM 356 N LEU A 28 11.950 -5.167 0.072 1.00 0.27 N ATOM 357 CA LEU A 28 10.920 -5.340 -0.940 1.00 0.31 C ATOM 358 C LEU A 28 11.096 -4.331 -2.065 1.00 0.32 C ATOM 359 O LEU A 28 11.068 -4.691 -3.240 1.00 0.37 O ATOM 360 CB LEU A 28 9.515 -5.198 -0.341 1.00 0.31 C ATOM 361 CG LEU A 28 9.170 -6.154 0.807 1.00 0.31 C ATOM 362 CD1 LEU A 28 7.665 -6.207 1.025 1.00 0.34 C ATOM 363 CD2 LEU A 28 9.729 -7.542 0.547 1.00 0.37 C ATOM 0 H LEU A 28 11.603 -4.863 0.982 1.00 0.27 H new ATOM 0 HA LEU A 28 11.026 -6.348 -1.340 1.00 0.31 H new ATOM 0 HB2 LEU A 28 9.397 -4.175 0.017 1.00 0.31 H new ATOM 0 HB3 LEU A 28 8.786 -5.343 -1.138 1.00 0.31 H new ATOM 0 HG LEU A 28 9.634 -5.773 1.717 1.00 0.31 H new ATOM 0 HD11 LEU A 28 7.440 -6.891 1.844 1.00 0.34 H new ATOM 0 HD12 LEU A 28 7.298 -5.211 1.273 1.00 0.34 H new ATOM 0 HD13 LEU A 28 7.178 -6.557 0.115 1.00 0.34 H new ATOM 0 HD21 LEU A 28 9.470 -8.200 1.377 1.00 0.37 H new ATOM 0 HD22 LEU A 28 9.305 -7.938 -0.376 1.00 0.37 H new ATOM 0 HD23 LEU A 28 10.814 -7.486 0.454 1.00 0.37 H new ATOM 375 N LEU A 29 11.299 -3.069 -1.707 1.00 0.30 N ATOM 376 CA LEU A 29 11.396 -2.023 -2.709 1.00 0.32 C ATOM 377 C LEU A 29 12.759 -2.021 -3.384 1.00 0.36 C ATOM 378 O LEU A 29 12.907 -1.525 -4.499 1.00 0.41 O ATOM 379 CB LEU A 29 11.054 -0.647 -2.110 1.00 0.30 C ATOM 380 CG LEU A 29 11.922 -0.129 -0.952 1.00 0.29 C ATOM 381 CD1 LEU A 29 13.300 0.315 -1.427 1.00 0.31 C ATOM 382 CD2 LEU A 29 11.216 1.031 -0.278 1.00 0.31 C ATOM 0 H LEU A 29 11.398 -2.751 -0.743 1.00 0.30 H new ATOM 0 HA LEU A 29 10.658 -2.236 -3.482 1.00 0.32 H new ATOM 0 HB2 LEU A 29 11.097 0.087 -2.914 1.00 0.30 H new ATOM 0 HB3 LEU A 29 10.021 -0.681 -1.764 1.00 0.30 H new ATOM 0 HG LEU A 29 12.065 -0.947 -0.246 1.00 0.29 H new ATOM 0 HD11 LEU A 29 13.880 0.674 -0.577 1.00 0.31 H new ATOM 0 HD12 LEU A 29 13.815 -0.528 -1.888 1.00 0.31 H new ATOM 0 HD13 LEU A 29 13.192 1.117 -2.157 1.00 0.31 H new ATOM 0 HD21 LEU A 29 11.828 1.401 0.544 1.00 0.31 H new ATOM 0 HD22 LEU A 29 11.058 1.831 -1.002 1.00 0.31 H new ATOM 0 HD23 LEU A 29 10.254 0.696 0.109 1.00 0.31 H new ATOM 394 N ASP A 30 13.749 -2.579 -2.709 1.00 0.34 N ATOM 395 CA ASP A 30 15.075 -2.722 -3.293 1.00 0.39 C ATOM 396 C ASP A 30 15.029 -3.752 -4.406 1.00 0.43 C ATOM 397 O ASP A 30 15.711 -3.631 -5.423 1.00 0.49 O ATOM 398 CB ASP A 30 16.089 -3.154 -2.237 1.00 0.41 C ATOM 399 CG ASP A 30 17.506 -3.144 -2.768 1.00 0.54 C ATOM 400 OD1 ASP A 30 18.098 -4.234 -2.914 1.00 0.66 O ATOM 401 OD2 ASP A 30 18.033 -2.047 -3.053 1.00 0.63 O ATOM 0 H ASP A 30 13.662 -2.940 -1.759 1.00 0.34 H new ATOM 0 HA ASP A 30 15.384 -1.757 -3.694 1.00 0.39 H new ATOM 0 HB2 ASP A 30 16.021 -2.489 -1.376 1.00 0.41 H new ATOM 0 HB3 ASP A 30 15.841 -4.156 -1.886 1.00 0.41 H new ATOM 406 N GLU A 31 14.193 -4.757 -4.205 1.00 0.43 N ATOM 407 CA GLU A 31 14.028 -5.828 -5.171 1.00 0.49 C ATOM 408 C GLU A 31 13.090 -5.386 -6.289 1.00 0.51 C ATOM 409 O GLU A 31 12.953 -6.056 -7.313 1.00 0.62 O ATOM 410 CB GLU A 31 13.476 -7.070 -4.475 1.00 0.52 C ATOM 411 CG GLU A 31 14.205 -8.341 -4.857 1.00 0.97 C ATOM 412 CD GLU A 31 13.664 -9.560 -4.145 1.00 1.46 C ATOM 413 OE1 GLU A 31 12.535 -9.986 -4.466 1.00 1.76 O ATOM 414 OE2 GLU A 31 14.367 -10.103 -3.263 1.00 2.07 O ATOM 0 H GLU A 31 13.613 -4.853 -3.372 1.00 0.43 H new ATOM 0 HA GLU A 31 14.998 -6.069 -5.607 1.00 0.49 H new ATOM 0 HB2 GLU A 31 13.540 -6.932 -3.396 1.00 0.52 H new ATOM 0 HB3 GLU A 31 12.419 -7.177 -4.721 1.00 0.52 H new ATOM 0 HG2 GLU A 31 14.127 -8.490 -5.934 1.00 0.97 H new ATOM 0 HG3 GLU A 31 15.265 -8.231 -4.626 1.00 0.97 H new ATOM 421 N LEU A 32 12.443 -4.250 -6.075 1.00 0.52 N ATOM 422 CA LEU A 32 11.492 -3.711 -7.031 1.00 0.58 C ATOM 423 C LEU A 32 12.045 -2.467 -7.721 1.00 0.61 C ATOM 424 O LEU A 32 11.396 -1.885 -8.590 1.00 0.71 O ATOM 425 CB LEU A 32 10.180 -3.385 -6.318 1.00 0.56 C ATOM 426 CG LEU A 32 9.363 -4.599 -5.869 1.00 0.57 C ATOM 427 CD1 LEU A 32 8.167 -4.155 -5.046 1.00 0.57 C ATOM 428 CD2 LEU A 32 8.905 -5.414 -7.071 1.00 0.64 C ATOM 0 H LEU A 32 12.563 -3.680 -5.238 1.00 0.52 H new ATOM 0 HA LEU A 32 11.311 -4.462 -7.800 1.00 0.58 H new ATOM 0 HB2 LEU A 32 10.403 -2.773 -5.444 1.00 0.56 H new ATOM 0 HB3 LEU A 32 9.565 -2.779 -6.983 1.00 0.56 H new ATOM 0 HG LEU A 32 9.999 -5.230 -5.249 1.00 0.57 H new ATOM 0 HD11 LEU A 32 7.595 -5.029 -4.734 1.00 0.57 H new ATOM 0 HD12 LEU A 32 8.512 -3.614 -4.165 1.00 0.57 H new ATOM 0 HD13 LEU A 32 7.533 -3.503 -5.647 1.00 0.57 H new ATOM 0 HD21 LEU A 32 8.326 -6.272 -6.730 1.00 0.64 H new ATOM 0 HD22 LEU A 32 8.285 -4.792 -7.717 1.00 0.64 H new ATOM 0 HD23 LEU A 32 9.775 -5.762 -7.628 1.00 0.64 H new ATOM 440 N GLY A 33 13.251 -2.073 -7.319 1.00 0.57 N ATOM 441 CA GLY A 33 13.916 -0.927 -7.916 1.00 0.62 C ATOM 442 C GLY A 33 13.160 0.372 -7.709 1.00 0.63 C ATOM 443 O GLY A 33 13.038 1.175 -8.634 1.00 0.75 O ATOM 0 H GLY A 33 13.785 -2.533 -6.582 1.00 0.57 H new ATOM 0 HA2 GLY A 33 14.915 -0.831 -7.490 1.00 0.62 H new ATOM 0 HA3 GLY A 33 14.040 -1.102 -8.985 1.00 0.62 H new ATOM 447 N ILE A 34 12.660 0.586 -6.500 1.00 0.54 N ATOM 448 CA ILE A 34 11.865 1.773 -6.208 1.00 0.58 C ATOM 449 C ILE A 34 12.729 2.876 -5.610 1.00 0.65 C ATOM 450 O ILE A 34 13.594 2.619 -4.770 1.00 0.68 O ATOM 451 CB ILE A 34 10.709 1.459 -5.232 1.00 0.51 C ATOM 452 CG1 ILE A 34 9.946 0.219 -5.702 1.00 0.55 C ATOM 453 CG2 ILE A 34 9.766 2.652 -5.124 1.00 0.58 C ATOM 454 CD1 ILE A 34 8.843 -0.210 -4.762 1.00 0.56 C ATOM 0 H ILE A 34 12.789 -0.043 -5.708 1.00 0.54 H new ATOM 0 HA ILE A 34 11.446 2.110 -7.156 1.00 0.58 H new ATOM 0 HB ILE A 34 11.128 1.260 -4.246 1.00 0.51 H new ATOM 0 HG12 ILE A 34 9.517 0.418 -6.684 1.00 0.55 H new ATOM 0 HG13 ILE A 34 10.649 -0.605 -5.823 1.00 0.55 H new ATOM 0 HG21 ILE A 34 8.957 2.415 -4.433 1.00 0.58 H new ATOM 0 HG22 ILE A 34 10.316 3.518 -4.756 1.00 0.58 H new ATOM 0 HG23 ILE A 34 9.350 2.877 -6.106 1.00 0.58 H new ATOM 0 HD11 ILE A 34 8.348 -1.095 -5.162 1.00 0.56 H new ATOM 0 HD12 ILE A 34 9.267 -0.442 -3.785 1.00 0.56 H new ATOM 0 HD13 ILE A 34 8.117 0.597 -4.660 1.00 0.56 H new ATOM 466 N VAL A 35 12.496 4.100 -6.059 1.00 0.77 N ATOM 467 CA VAL A 35 13.179 5.260 -5.514 1.00 0.89 C ATOM 468 C VAL A 35 12.293 5.952 -4.482 1.00 0.74 C ATOM 469 O VAL A 35 11.338 6.647 -4.834 1.00 0.90 O ATOM 470 CB VAL A 35 13.562 6.265 -6.621 1.00 1.24 C ATOM 471 CG1 VAL A 35 14.309 7.454 -6.037 1.00 1.84 C ATOM 472 CG2 VAL A 35 14.394 5.585 -7.698 1.00 1.87 C ATOM 0 H VAL A 35 11.834 4.315 -6.805 1.00 0.77 H new ATOM 0 HA VAL A 35 14.096 4.911 -5.039 1.00 0.89 H new ATOM 0 HB VAL A 35 12.643 6.633 -7.078 1.00 1.24 H new ATOM 0 HG11 VAL A 35 14.569 8.149 -6.836 1.00 1.84 H new ATOM 0 HG12 VAL A 35 13.675 7.959 -5.308 1.00 1.84 H new ATOM 0 HG13 VAL A 35 15.219 7.107 -5.548 1.00 1.84 H new ATOM 0 HG21 VAL A 35 14.654 6.310 -8.469 1.00 1.87 H new ATOM 0 HG22 VAL A 35 15.306 5.184 -7.255 1.00 1.87 H new ATOM 0 HG23 VAL A 35 13.819 4.773 -8.143 1.00 1.87 H new ATOM 482 N LEU A 36 12.597 5.747 -3.209 1.00 0.70 N ATOM 483 CA LEU A 36 11.815 6.348 -2.136 1.00 0.66 C ATOM 484 C LEU A 36 12.109 7.839 -2.010 1.00 0.68 C ATOM 485 O LEU A 36 13.263 8.269 -2.034 1.00 0.84 O ATOM 486 CB LEU A 36 12.064 5.630 -0.795 1.00 0.86 C ATOM 487 CG LEU A 36 13.514 5.228 -0.504 1.00 1.90 C ATOM 488 CD1 LEU A 36 14.267 6.368 0.153 1.00 2.62 C ATOM 489 CD2 LEU A 36 13.556 3.978 0.361 1.00 2.76 C ATOM 0 H LEU A 36 13.377 5.171 -2.893 1.00 0.70 H new ATOM 0 HA LEU A 36 10.762 6.230 -2.392 1.00 0.66 H new ATOM 0 HB2 LEU A 36 11.720 6.279 0.010 1.00 0.86 H new ATOM 0 HB3 LEU A 36 11.447 4.732 -0.767 1.00 0.86 H new ATOM 0 HG LEU A 36 14.006 5.004 -1.451 1.00 1.90 H new ATOM 0 HD11 LEU A 36 15.294 6.060 0.350 1.00 2.62 H new ATOM 0 HD12 LEU A 36 14.269 7.233 -0.510 1.00 2.62 H new ATOM 0 HD13 LEU A 36 13.781 6.632 1.092 1.00 2.62 H new ATOM 0 HD21 LEU A 36 14.593 3.707 0.558 1.00 2.76 H new ATOM 0 HD22 LEU A 36 13.046 4.171 1.305 1.00 2.76 H new ATOM 0 HD23 LEU A 36 13.059 3.159 -0.159 1.00 2.76 H new ATOM 501 N GLU A 37 11.050 8.623 -1.906 1.00 0.72 N ATOM 502 CA GLU A 37 11.176 10.049 -1.663 1.00 0.84 C ATOM 503 C GLU A 37 11.211 10.278 -0.160 1.00 0.76 C ATOM 504 O GLU A 37 11.864 11.190 0.341 1.00 0.88 O ATOM 505 CB GLU A 37 9.998 10.796 -2.286 1.00 1.02 C ATOM 506 CG GLU A 37 10.115 12.304 -2.188 1.00 1.42 C ATOM 507 CD GLU A 37 8.885 13.009 -2.708 1.00 2.06 C ATOM 508 OE1 GLU A 37 8.089 13.508 -1.886 1.00 2.65 O ATOM 509 OE2 GLU A 37 8.713 13.077 -3.942 1.00 2.58 O ATOM 0 H GLU A 37 10.088 8.293 -1.987 1.00 0.72 H new ATOM 0 HA GLU A 37 12.093 10.425 -2.117 1.00 0.84 H new ATOM 0 HB2 GLU A 37 9.914 10.514 -3.336 1.00 1.02 H new ATOM 0 HB3 GLU A 37 9.077 10.479 -1.796 1.00 1.02 H new ATOM 0 HG2 GLU A 37 10.281 12.587 -1.148 1.00 1.42 H new ATOM 0 HG3 GLU A 37 10.987 12.636 -2.752 1.00 1.42 H new ATOM 516 N ASP A 38 10.503 9.411 0.540 1.00 0.61 N ATOM 517 CA ASP A 38 10.476 9.393 1.979 1.00 0.54 C ATOM 518 C ASP A 38 10.346 7.947 2.408 1.00 0.41 C ATOM 519 O ASP A 38 9.310 7.322 2.188 1.00 0.39 O ATOM 520 CB ASP A 38 9.302 10.208 2.519 1.00 0.60 C ATOM 521 CG ASP A 38 9.229 10.164 4.028 1.00 1.20 C ATOM 522 OD1 ASP A 38 9.865 11.015 4.679 1.00 1.20 O ATOM 523 OD2 ASP A 38 8.529 9.284 4.570 1.00 2.29 O ATOM 0 H ASP A 38 9.923 8.690 0.111 1.00 0.61 H new ATOM 0 HA ASP A 38 11.388 9.840 2.375 1.00 0.54 H new ATOM 0 HB2 ASP A 38 9.398 11.243 2.191 1.00 0.60 H new ATOM 0 HB3 ASP A 38 8.372 9.825 2.100 1.00 0.60 H new ATOM 528 N PRO A 39 11.402 7.376 2.983 1.00 0.41 N ATOM 529 CA PRO A 39 11.425 5.957 3.317 1.00 0.40 C ATOM 530 C PRO A 39 10.566 5.632 4.532 1.00 0.32 C ATOM 531 O PRO A 39 10.392 4.470 4.881 1.00 0.35 O ATOM 532 CB PRO A 39 12.900 5.692 3.622 1.00 0.57 C ATOM 533 CG PRO A 39 13.430 7.001 4.096 1.00 0.64 C ATOM 534 CD PRO A 39 12.657 8.059 3.355 1.00 0.57 C ATOM 0 HA PRO A 39 11.022 5.342 2.512 1.00 0.40 H new ATOM 0 HB2 PRO A 39 13.014 4.920 4.383 1.00 0.57 H new ATOM 0 HB3 PRO A 39 13.432 5.347 2.735 1.00 0.57 H new ATOM 0 HG2 PRO A 39 13.300 7.107 5.173 1.00 0.64 H new ATOM 0 HG3 PRO A 39 14.498 7.085 3.894 1.00 0.64 H new ATOM 0 HD2 PRO A 39 12.468 8.931 3.982 1.00 0.57 H new ATOM 0 HD3 PRO A 39 13.198 8.409 2.476 1.00 0.57 H new ATOM 542 N THR A 40 9.999 6.656 5.153 1.00 0.30 N ATOM 543 CA THR A 40 9.263 6.456 6.395 1.00 0.31 C ATOM 544 C THR A 40 7.767 6.351 6.137 1.00 0.28 C ATOM 545 O THR A 40 6.942 6.595 7.021 1.00 0.48 O ATOM 546 CB THR A 40 9.556 7.549 7.449 1.00 0.42 C ATOM 547 OG1 THR A 40 9.266 8.860 6.946 1.00 0.51 O ATOM 548 CG2 THR A 40 11.010 7.486 7.885 1.00 0.49 C ATOM 0 H THR A 40 10.032 7.621 4.824 1.00 0.30 H new ATOM 0 HA THR A 40 9.615 5.511 6.810 1.00 0.31 H new ATOM 0 HB THR A 40 8.907 7.358 8.304 1.00 0.42 H new ATOM 0 HG1 THR A 40 8.850 8.786 6.062 1.00 0.51 H new ATOM 0 HG21 THR A 40 11.201 8.261 8.627 1.00 0.49 H new ATOM 0 HG22 THR A 40 11.217 6.508 8.320 1.00 0.49 H new ATOM 0 HG23 THR A 40 11.656 7.643 7.021 1.00 0.49 H new ATOM 556 N VAL A 41 7.425 6.008 4.907 1.00 0.20 N ATOM 557 CA VAL A 41 6.044 5.761 4.541 1.00 0.17 C ATOM 558 C VAL A 41 5.769 4.264 4.517 1.00 0.14 C ATOM 559 O VAL A 41 6.689 3.455 4.366 1.00 0.15 O ATOM 560 CB VAL A 41 5.698 6.369 3.166 1.00 0.20 C ATOM 561 CG1 VAL A 41 5.967 7.863 3.163 1.00 0.24 C ATOM 562 CG2 VAL A 41 6.470 5.682 2.048 1.00 0.23 C ATOM 0 H VAL A 41 8.090 5.894 4.142 1.00 0.20 H new ATOM 0 HA VAL A 41 5.416 6.241 5.292 1.00 0.17 H new ATOM 0 HB VAL A 41 4.636 6.207 2.985 1.00 0.20 H new ATOM 0 HG11 VAL A 41 5.718 8.276 2.185 1.00 0.24 H new ATOM 0 HG12 VAL A 41 5.356 8.344 3.927 1.00 0.24 H new ATOM 0 HG13 VAL A 41 7.021 8.043 3.375 1.00 0.24 H new ATOM 0 HG21 VAL A 41 6.204 6.133 1.092 1.00 0.23 H new ATOM 0 HG22 VAL A 41 7.540 5.799 2.219 1.00 0.23 H new ATOM 0 HG23 VAL A 41 6.219 4.621 2.031 1.00 0.23 H new ATOM 572 N LEU A 42 4.512 3.899 4.684 1.00 0.14 N ATOM 573 CA LEU A 42 4.115 2.502 4.621 1.00 0.14 C ATOM 574 C LEU A 42 3.867 2.095 3.183 1.00 0.12 C ATOM 575 O LEU A 42 3.071 2.722 2.480 1.00 0.15 O ATOM 576 CB LEU A 42 2.853 2.248 5.450 1.00 0.16 C ATOM 577 CG LEU A 42 3.009 2.424 6.962 1.00 0.17 C ATOM 578 CD1 LEU A 42 1.674 2.224 7.661 1.00 0.20 C ATOM 579 CD2 LEU A 42 4.040 1.452 7.510 1.00 0.22 C ATOM 0 H LEU A 42 3.747 4.549 4.864 1.00 0.14 H new ATOM 0 HA LEU A 42 4.927 1.904 5.035 1.00 0.14 H new ATOM 0 HB2 LEU A 42 2.070 2.922 5.103 1.00 0.16 H new ATOM 0 HB3 LEU A 42 2.509 1.232 5.254 1.00 0.16 H new ATOM 0 HG LEU A 42 3.355 3.440 7.154 1.00 0.17 H new ATOM 0 HD11 LEU A 42 1.803 2.353 8.736 1.00 0.20 H new ATOM 0 HD12 LEU A 42 0.956 2.957 7.291 1.00 0.20 H new ATOM 0 HD13 LEU A 42 1.304 1.219 7.458 1.00 0.20 H new ATOM 0 HD21 LEU A 42 4.137 1.593 8.587 1.00 0.22 H new ATOM 0 HD22 LEU A 42 3.722 0.430 7.305 1.00 0.22 H new ATOM 0 HD23 LEU A 42 5.003 1.635 7.032 1.00 0.22 H new ATOM 591 N ILE A 43 4.560 1.058 2.745 1.00 0.11 N ATOM 592 CA ILE A 43 4.349 0.519 1.417 1.00 0.10 C ATOM 593 C ILE A 43 3.600 -0.801 1.501 1.00 0.11 C ATOM 594 O ILE A 43 3.916 -1.662 2.322 1.00 0.15 O ATOM 595 CB ILE A 43 5.661 0.331 0.620 1.00 0.11 C ATOM 596 CG1 ILE A 43 6.734 -0.367 1.457 1.00 0.11 C ATOM 597 CG2 ILE A 43 6.164 1.675 0.118 1.00 0.13 C ATOM 598 CD1 ILE A 43 7.967 -0.737 0.659 1.00 0.14 C ATOM 0 H ILE A 43 5.273 0.574 3.291 1.00 0.11 H new ATOM 0 HA ILE A 43 3.753 1.253 0.874 1.00 0.10 H new ATOM 0 HB ILE A 43 5.446 -0.310 -0.235 1.00 0.11 H new ATOM 0 HG12 ILE A 43 7.024 0.285 2.281 1.00 0.11 H new ATOM 0 HG13 ILE A 43 6.311 -1.269 1.899 1.00 0.11 H new ATOM 0 HG21 ILE A 43 7.088 1.532 -0.442 1.00 0.13 H new ATOM 0 HG22 ILE A 43 5.413 2.125 -0.531 1.00 0.13 H new ATOM 0 HG23 ILE A 43 6.352 2.333 0.966 1.00 0.13 H new ATOM 0 HD11 ILE A 43 8.689 -1.228 1.311 1.00 0.14 H new ATOM 0 HD12 ILE A 43 7.688 -1.414 -0.149 1.00 0.14 H new ATOM 0 HD13 ILE A 43 8.413 0.165 0.239 1.00 0.14 H new ATOM 610 N GLY A 44 2.593 -0.938 0.662 1.00 0.13 N ATOM 611 CA GLY A 44 1.756 -2.111 0.705 1.00 0.16 C ATOM 612 C GLY A 44 1.889 -2.969 -0.527 1.00 0.17 C ATOM 613 O GLY A 44 1.305 -2.676 -1.565 1.00 0.31 O ATOM 0 H GLY A 44 2.339 -0.255 -0.052 1.00 0.13 H new ATOM 0 HA2 GLY A 44 2.013 -2.703 1.584 1.00 0.16 H new ATOM 0 HA3 GLY A 44 0.716 -1.806 0.819 1.00 0.16 H new ATOM 617 N ASP A 45 2.656 -4.031 -0.412 1.00 0.18 N ATOM 618 CA ASP A 45 2.817 -4.969 -1.509 1.00 0.20 C ATOM 619 C ASP A 45 1.626 -5.914 -1.550 1.00 0.20 C ATOM 620 O ASP A 45 1.051 -6.237 -0.511 1.00 0.29 O ATOM 621 CB ASP A 45 4.121 -5.758 -1.367 1.00 0.32 C ATOM 622 CG ASP A 45 4.293 -6.777 -2.474 1.00 0.30 C ATOM 623 OD1 ASP A 45 4.193 -6.398 -3.657 1.00 0.42 O ATOM 624 OD2 ASP A 45 4.548 -7.958 -2.168 1.00 0.57 O ATOM 0 H ASP A 45 3.180 -4.270 0.430 1.00 0.18 H new ATOM 0 HA ASP A 45 2.865 -4.410 -2.444 1.00 0.20 H new ATOM 0 HB2 ASP A 45 4.965 -5.068 -1.376 1.00 0.32 H new ATOM 0 HB3 ASP A 45 4.134 -6.265 -0.402 1.00 0.32 H new ATOM 629 N GLY A 46 1.234 -6.331 -2.742 1.00 0.18 N ATOM 630 CA GLY A 46 0.090 -7.209 -2.863 1.00 0.21 C ATOM 631 C GLY A 46 -1.209 -6.465 -2.637 1.00 0.18 C ATOM 632 O GLY A 46 -2.148 -6.993 -2.046 1.00 0.18 O ATOM 0 H GLY A 46 1.683 -6.080 -3.623 1.00 0.18 H new ATOM 0 HA2 GLY A 46 0.082 -7.663 -3.854 1.00 0.21 H new ATOM 0 HA3 GLY A 46 0.176 -8.021 -2.141 1.00 0.21 H new ATOM 636 N CYS A 47 -1.254 -5.230 -3.098 1.00 0.17 N ATOM 637 CA CYS A 47 -2.373 -4.353 -2.825 1.00 0.15 C ATOM 638 C CYS A 47 -3.293 -4.236 -4.027 1.00 0.19 C ATOM 639 O CYS A 47 -2.882 -3.803 -5.110 1.00 0.25 O ATOM 640 CB CYS A 47 -1.861 -2.974 -2.418 1.00 0.15 C ATOM 641 SG CYS A 47 -2.785 -2.222 -1.048 1.00 0.12 S ATOM 0 H CYS A 47 -0.520 -4.810 -3.669 1.00 0.17 H new ATOM 0 HA CYS A 47 -2.950 -4.783 -2.006 1.00 0.15 H new ATOM 0 HB2 CYS A 47 -0.812 -3.056 -2.134 1.00 0.15 H new ATOM 0 HB3 CYS A 47 -1.907 -2.311 -3.282 1.00 0.15 H new ATOM 646 N ASP A 48 -4.530 -4.656 -3.838 1.00 0.19 N ATOM 647 CA ASP A 48 -5.554 -4.512 -4.855 1.00 0.24 C ATOM 648 C ASP A 48 -6.445 -3.328 -4.503 1.00 0.21 C ATOM 649 O ASP A 48 -6.764 -3.115 -3.335 1.00 0.19 O ATOM 650 CB ASP A 48 -6.373 -5.804 -4.983 1.00 0.30 C ATOM 651 CG ASP A 48 -7.634 -5.828 -4.139 1.00 1.50 C ATOM 652 OD1 ASP A 48 -8.722 -5.526 -4.674 1.00 2.21 O ATOM 653 OD2 ASP A 48 -7.533 -6.118 -2.927 1.00 2.02 O ATOM 0 H ASP A 48 -4.852 -5.104 -2.980 1.00 0.19 H new ATOM 0 HA ASP A 48 -5.085 -4.326 -5.821 1.00 0.24 H new ATOM 0 HB2 ASP A 48 -6.646 -5.945 -6.029 1.00 0.30 H new ATOM 0 HB3 ASP A 48 -5.744 -6.649 -4.701 1.00 0.30 H new ATOM 658 N PRO A 49 -6.831 -2.525 -5.493 1.00 0.26 N ATOM 659 CA PRO A 49 -7.672 -1.362 -5.261 1.00 0.28 C ATOM 660 C PRO A 49 -9.093 -1.770 -4.910 1.00 0.31 C ATOM 661 O PRO A 49 -9.743 -2.492 -5.668 1.00 0.37 O ATOM 662 CB PRO A 49 -7.634 -0.598 -6.580 1.00 0.35 C ATOM 663 CG PRO A 49 -7.202 -1.579 -7.610 1.00 0.44 C ATOM 664 CD PRO A 49 -6.491 -2.702 -6.908 1.00 0.34 C ATOM 0 HA PRO A 49 -7.321 -0.762 -4.422 1.00 0.28 H new ATOM 0 HB2 PRO A 49 -8.614 -0.186 -6.820 1.00 0.35 H new ATOM 0 HB3 PRO A 49 -6.940 0.241 -6.525 1.00 0.35 H new ATOM 0 HG2 PRO A 49 -8.063 -1.958 -8.161 1.00 0.44 H new ATOM 0 HG3 PRO A 49 -6.542 -1.104 -8.336 1.00 0.44 H new ATOM 0 HD2 PRO A 49 -6.821 -3.673 -7.277 1.00 0.34 H new ATOM 0 HD3 PRO A 49 -5.414 -2.650 -7.067 1.00 0.34 H new ATOM 672 N ILE A 50 -9.573 -1.321 -3.760 1.00 0.30 N ATOM 673 CA ILE A 50 -10.893 -1.710 -3.303 1.00 0.36 C ATOM 674 C ILE A 50 -11.954 -0.924 -4.059 1.00 0.43 C ATOM 675 O ILE A 50 -12.365 0.165 -3.652 1.00 0.46 O ATOM 676 CB ILE A 50 -11.072 -1.512 -1.786 1.00 0.36 C ATOM 677 CG1 ILE A 50 -9.855 -2.050 -1.035 1.00 0.29 C ATOM 678 CG2 ILE A 50 -12.321 -2.236 -1.317 1.00 0.44 C ATOM 679 CD1 ILE A 50 -9.972 -1.936 0.470 1.00 0.31 C ATOM 0 H ILE A 50 -9.071 -0.692 -3.133 1.00 0.30 H new ATOM 0 HA ILE A 50 -11.006 -2.775 -3.505 1.00 0.36 H new ATOM 0 HB ILE A 50 -11.172 -0.446 -1.581 1.00 0.36 H new ATOM 0 HG12 ILE A 50 -9.708 -3.097 -1.301 1.00 0.29 H new ATOM 0 HG13 ILE A 50 -8.967 -1.510 -1.364 1.00 0.29 H new ATOM 0 HG21 ILE A 50 -12.443 -2.093 -0.243 1.00 0.44 H new ATOM 0 HG22 ILE A 50 -13.191 -1.836 -1.838 1.00 0.44 H new ATOM 0 HG23 ILE A 50 -12.227 -3.300 -1.533 1.00 0.44 H new ATOM 0 HD11 ILE A 50 -9.072 -2.337 0.936 1.00 0.31 H new ATOM 0 HD12 ILE A 50 -10.088 -0.888 0.748 1.00 0.31 H new ATOM 0 HD13 ILE A 50 -10.840 -2.500 0.811 1.00 0.31 H new ATOM 782 N CYS A 59 -11.748 -6.857 1.291 1.00 0.45 N ATOM 783 CA CYS A 59 -10.321 -6.908 1.533 1.00 0.54 C ATOM 784 C CYS A 59 -9.934 -8.274 2.078 1.00 0.55 C ATOM 785 O CYS A 59 -10.573 -8.792 2.995 1.00 0.74 O ATOM 786 CB CYS A 59 -9.902 -5.806 2.508 1.00 0.73 C ATOM 787 SG CYS A 59 -8.113 -5.762 2.859 1.00 0.74 S ATOM 0 HA CYS A 59 -9.800 -6.745 0.589 1.00 0.54 H new ATOM 0 HB2 CYS A 59 -10.205 -4.841 2.101 1.00 0.73 H new ATOM 0 HB3 CYS A 59 -10.442 -5.941 3.445 1.00 0.73 H new ATOM 792 N SER A 60 -8.904 -8.861 1.492 1.00 0.64 N ATOM 793 CA SER A 60 -8.441 -10.177 1.891 1.00 0.86 C ATOM 794 C SER A 60 -7.373 -10.094 2.981 1.00 0.71 C ATOM 795 O SER A 60 -7.179 -11.047 3.735 1.00 1.05 O ATOM 796 CB SER A 60 -7.903 -10.918 0.667 1.00 1.24 C ATOM 797 OG SER A 60 -7.086 -10.066 -0.120 1.00 2.14 O ATOM 0 H SER A 60 -8.369 -8.441 0.732 1.00 0.64 H new ATOM 0 HA SER A 60 -9.285 -10.726 2.309 1.00 0.86 H new ATOM 0 HB2 SER A 60 -7.328 -11.787 0.986 1.00 1.24 H new ATOM 0 HB3 SER A 60 -8.734 -11.289 0.067 1.00 1.24 H new ATOM 0 HG SER A 60 -6.751 -10.560 -0.897 1.00 2.14 H new ATOM 803 N ALA A 61 -6.690 -8.956 3.078 1.00 0.38 N ATOM 804 CA ALA A 61 -5.617 -8.812 4.057 1.00 0.32 C ATOM 805 C ALA A 61 -5.772 -7.539 4.896 1.00 0.32 C ATOM 806 O ALA A 61 -6.397 -7.564 5.958 1.00 0.54 O ATOM 807 CB ALA A 61 -4.254 -8.853 3.370 1.00 0.38 C ATOM 0 H ALA A 61 -6.857 -8.132 2.500 1.00 0.38 H new ATOM 0 HA ALA A 61 -5.685 -9.656 4.743 1.00 0.32 H new ATOM 0 HB1 ALA A 61 -3.467 -8.744 4.116 1.00 0.38 H new ATOM 0 HB2 ALA A 61 -4.135 -9.806 2.854 1.00 0.38 H new ATOM 0 HB3 ALA A 61 -4.185 -8.039 2.649 1.00 0.38 H new ATOM 813 N THR A 62 -5.228 -6.428 4.416 1.00 0.22 N ATOM 814 CA THR A 62 -5.227 -5.189 5.184 1.00 0.19 C ATOM 815 C THR A 62 -5.713 -4.008 4.347 1.00 0.18 C ATOM 816 O THR A 62 -5.241 -3.789 3.234 1.00 0.20 O ATOM 817 CB THR A 62 -3.810 -4.887 5.712 1.00 0.22 C ATOM 818 OG1 THR A 62 -3.330 -5.998 6.484 1.00 0.29 O ATOM 819 CG2 THR A 62 -3.790 -3.627 6.562 1.00 0.24 C ATOM 0 H THR A 62 -4.783 -6.359 3.501 1.00 0.22 H new ATOM 0 HA THR A 62 -5.912 -5.325 6.021 1.00 0.19 H new ATOM 0 HB THR A 62 -3.159 -4.727 4.852 1.00 0.22 H new ATOM 0 HG1 THR A 62 -2.429 -5.801 6.815 1.00 0.29 H new ATOM 0 HG21 THR A 62 -2.776 -3.444 6.918 1.00 0.24 H new ATOM 0 HG22 THR A 62 -4.123 -2.779 5.964 1.00 0.24 H new ATOM 0 HG23 THR A 62 -4.456 -3.753 7.415 1.00 0.24 H new ATOM 827 N ALA A 63 -6.648 -3.245 4.894 1.00 0.19 N ATOM 828 CA ALA A 63 -7.180 -2.079 4.209 1.00 0.20 C ATOM 829 C ALA A 63 -6.310 -0.866 4.497 1.00 0.17 C ATOM 830 O ALA A 63 -5.961 -0.597 5.649 1.00 0.19 O ATOM 831 CB ALA A 63 -8.619 -1.823 4.633 1.00 0.25 C ATOM 0 H ALA A 63 -7.054 -3.415 5.814 1.00 0.19 H new ATOM 0 HA ALA A 63 -7.172 -2.266 3.135 1.00 0.20 H new ATOM 0 HB1 ALA A 63 -9.002 -0.946 4.111 1.00 0.25 H new ATOM 0 HB2 ALA A 63 -9.231 -2.690 4.384 1.00 0.25 H new ATOM 0 HB3 ALA A 63 -8.656 -1.649 5.708 1.00 0.25 H new ATOM 837 N VAL A 64 -5.947 -0.143 3.453 1.00 0.14 N ATOM 838 CA VAL A 64 -5.043 0.988 3.584 1.00 0.13 C ATOM 839 C VAL A 64 -5.430 2.123 2.646 1.00 0.14 C ATOM 840 O VAL A 64 -6.236 1.946 1.735 1.00 0.21 O ATOM 841 CB VAL A 64 -3.592 0.577 3.280 1.00 0.15 C ATOM 842 CG1 VAL A 64 -2.977 -0.183 4.447 1.00 0.14 C ATOM 843 CG2 VAL A 64 -3.550 -0.258 2.015 1.00 0.19 C ATOM 0 H VAL A 64 -6.266 -0.319 2.500 1.00 0.14 H new ATOM 0 HA VAL A 64 -5.120 1.330 4.616 1.00 0.13 H new ATOM 0 HB VAL A 64 -3.001 1.481 3.130 1.00 0.15 H new ATOM 0 HG11 VAL A 64 -1.952 -0.459 4.201 1.00 0.14 H new ATOM 0 HG12 VAL A 64 -2.979 0.449 5.335 1.00 0.14 H new ATOM 0 HG13 VAL A 64 -3.559 -1.084 4.642 1.00 0.14 H new ATOM 0 HG21 VAL A 64 -2.520 -0.547 1.804 1.00 0.19 H new ATOM 0 HG22 VAL A 64 -4.158 -1.153 2.149 1.00 0.19 H new ATOM 0 HG23 VAL A 64 -3.942 0.325 1.181 1.00 0.19 H new ATOM 853 N CYS A 65 -4.844 3.282 2.886 1.00 0.17 N ATOM 854 CA CYS A 65 -5.081 4.454 2.063 1.00 0.17 C ATOM 855 C CYS A 65 -3.757 5.051 1.607 1.00 0.13 C ATOM 856 O CYS A 65 -3.046 5.679 2.396 1.00 0.14 O ATOM 857 CB CYS A 65 -5.886 5.495 2.848 1.00 0.23 C ATOM 858 SG CYS A 65 -6.080 7.096 1.998 1.00 0.39 S ATOM 0 H CYS A 65 -4.192 3.437 3.655 1.00 0.17 H new ATOM 0 HA CYS A 65 -5.653 4.156 1.184 1.00 0.17 H new ATOM 0 HB2 CYS A 65 -6.875 5.088 3.059 1.00 0.23 H new ATOM 0 HB3 CYS A 65 -5.399 5.664 3.808 1.00 0.23 H new ATOM 0 HG CYS A 65 -6.776 7.902 2.744 1.00 0.39 H new ATOM 863 N CYS A 66 -3.418 4.833 0.345 1.00 0.12 N ATOM 864 CA CYS A 66 -2.176 5.348 -0.209 1.00 0.13 C ATOM 865 C CYS A 66 -2.373 6.698 -0.875 1.00 0.16 C ATOM 866 O CYS A 66 -3.349 6.928 -1.595 1.00 0.23 O ATOM 867 CB CYS A 66 -1.565 4.359 -1.199 1.00 0.19 C ATOM 868 SG CYS A 66 -0.395 3.193 -0.439 1.00 0.65 S ATOM 0 H CYS A 66 -3.987 4.302 -0.315 1.00 0.12 H new ATOM 0 HA CYS A 66 -1.487 5.481 0.625 1.00 0.13 H new ATOM 0 HB2 CYS A 66 -2.366 3.796 -1.678 1.00 0.19 H new ATOM 0 HB3 CYS A 66 -1.052 4.914 -1.984 1.00 0.19 H new ATOM 873 N SER A 67 -1.431 7.588 -0.613 1.00 0.24 N ATOM 874 CA SER A 67 -1.454 8.925 -1.169 1.00 0.29 C ATOM 875 C SER A 67 -0.737 8.955 -2.516 1.00 0.32 C ATOM 876 O SER A 67 -0.958 9.848 -3.336 1.00 0.41 O ATOM 877 CB SER A 67 -0.794 9.892 -0.186 1.00 0.35 C ATOM 878 OG SER A 67 -0.921 11.240 -0.610 1.00 1.15 O ATOM 0 H SER A 67 -0.630 7.402 -0.009 1.00 0.24 H new ATOM 0 HA SER A 67 -2.488 9.230 -1.332 1.00 0.29 H new ATOM 0 HB2 SER A 67 -1.247 9.776 0.798 1.00 0.35 H new ATOM 0 HB3 SER A 67 0.262 9.641 -0.082 1.00 0.35 H new ATOM 0 HG SER A 67 -0.489 11.830 0.042 1.00 1.15 H new ATOM 884 N ASP A 68 0.108 7.963 -2.743 1.00 0.30 N ATOM 885 CA ASP A 68 0.892 7.893 -3.968 1.00 0.37 C ATOM 886 C ASP A 68 0.304 6.860 -4.915 1.00 0.44 C ATOM 887 O ASP A 68 -0.267 5.860 -4.477 1.00 0.57 O ATOM 888 CB ASP A 68 2.348 7.537 -3.656 1.00 0.43 C ATOM 889 CG ASP A 68 3.016 8.539 -2.737 1.00 1.03 C ATOM 890 OD1 ASP A 68 3.198 9.704 -3.148 1.00 1.60 O ATOM 891 OD2 ASP A 68 3.369 8.171 -1.597 1.00 1.52 O ATOM 0 H ASP A 68 0.270 7.193 -2.094 1.00 0.30 H new ATOM 0 HA ASP A 68 0.863 8.872 -4.446 1.00 0.37 H new ATOM 0 HB2 ASP A 68 2.385 6.549 -3.196 1.00 0.43 H new ATOM 0 HB3 ASP A 68 2.910 7.476 -4.588 1.00 0.43 H new ATOM 896 N ASN A 69 0.436 7.103 -6.212 1.00 0.53 N ATOM 897 CA ASN A 69 -0.094 6.187 -7.218 1.00 0.63 C ATOM 898 C ASN A 69 1.014 5.653 -8.112 1.00 0.59 C ATOM 899 O ASN A 69 0.754 4.908 -9.060 1.00 0.64 O ATOM 900 CB ASN A 69 -1.163 6.870 -8.075 1.00 0.84 C ATOM 901 CG ASN A 69 -2.460 7.128 -7.330 1.00 1.67 C ATOM 902 OD1 ASN A 69 -2.810 6.246 -6.402 1.00 2.35 O flip ATOM 903 ND2 ASN A 69 -3.156 8.107 -7.599 1.00 2.49 N flip ATOM 0 H ASN A 69 0.904 7.925 -6.594 1.00 0.53 H new ATOM 0 HA ASN A 69 -0.549 5.351 -6.687 1.00 0.63 H new ATOM 0 HB2 ASN A 69 -0.771 7.817 -8.445 1.00 0.84 H new ATOM 0 HB3 ASN A 69 -1.371 6.249 -8.946 1.00 0.84 H new ATOM 0 HD21 ASN A 69 -2.855 8.764 -8.319 1.00 2.49 H new ATOM 0 HD22 ASN A 69 -4.033 8.261 -7.102 1.00 2.49 H new ATOM 910 N ASN A 70 2.249 6.024 -7.802 1.00 0.59 N ATOM 911 CA ASN A 70 3.407 5.555 -8.559 1.00 0.64 C ATOM 912 C ASN A 70 3.784 4.142 -8.124 1.00 0.55 C ATOM 913 O ASN A 70 4.867 3.895 -7.595 1.00 0.86 O ATOM 914 CB ASN A 70 4.598 6.516 -8.399 1.00 0.83 C ATOM 915 CG ASN A 70 5.011 6.748 -6.952 1.00 1.50 C ATOM 916 OD1 ASN A 70 4.190 6.709 -6.038 1.00 2.24 O ATOM 917 ND2 ASN A 70 6.291 7.002 -6.738 1.00 2.27 N ATOM 0 H ASN A 70 2.477 6.650 -7.030 1.00 0.59 H new ATOM 0 HA ASN A 70 3.141 5.532 -9.616 1.00 0.64 H new ATOM 0 HB2 ASN A 70 5.450 6.119 -8.951 1.00 0.83 H new ATOM 0 HB3 ASN A 70 4.343 7.474 -8.852 1.00 0.83 H new ATOM 0 HD21 ASN A 70 6.625 7.174 -5.790 1.00 2.27 H new ATOM 0 HD22 ASN A 70 6.944 7.026 -7.521 1.00 2.27 H new ATOM 924 N VAL A 71 2.870 3.216 -8.354 1.00 0.41 N ATOM 925 CA VAL A 71 3.035 1.845 -7.929 1.00 0.38 C ATOM 926 C VAL A 71 3.555 0.970 -9.068 1.00 0.33 C ATOM 927 O VAL A 71 3.477 1.339 -10.239 1.00 0.38 O ATOM 928 CB VAL A 71 1.694 1.290 -7.417 1.00 0.52 C ATOM 929 CG1 VAL A 71 1.161 2.157 -6.285 1.00 1.10 C ATOM 930 CG2 VAL A 71 0.677 1.194 -8.546 1.00 1.03 C ATOM 0 H VAL A 71 1.993 3.398 -8.842 1.00 0.41 H new ATOM 0 HA VAL A 71 3.770 1.827 -7.124 1.00 0.38 H new ATOM 0 HB VAL A 71 1.864 0.284 -7.033 1.00 0.52 H new ATOM 0 HG11 VAL A 71 0.212 1.753 -5.933 1.00 1.10 H new ATOM 0 HG12 VAL A 71 1.879 2.166 -5.465 1.00 1.10 H new ATOM 0 HG13 VAL A 71 1.010 3.174 -6.646 1.00 1.10 H new ATOM 0 HG21 VAL A 71 -0.262 0.799 -8.158 1.00 1.03 H new ATOM 0 HG22 VAL A 71 0.507 2.185 -8.968 1.00 1.03 H new ATOM 0 HG23 VAL A 71 1.057 0.530 -9.322 1.00 1.03 H new ATOM 940 N SER A 72 4.078 -0.195 -8.706 1.00 0.32 N ATOM 941 CA SER A 72 4.665 -1.122 -9.666 1.00 0.37 C ATOM 942 C SER A 72 3.598 -2.015 -10.290 1.00 0.42 C ATOM 943 O SER A 72 3.891 -2.845 -11.147 1.00 0.55 O ATOM 944 CB SER A 72 5.705 -1.987 -8.960 1.00 0.45 C ATOM 945 OG SER A 72 5.103 -2.757 -7.932 1.00 1.41 O ATOM 0 H SER A 72 4.107 -0.523 -7.741 1.00 0.32 H new ATOM 0 HA SER A 72 5.135 -0.544 -10.462 1.00 0.37 H new ATOM 0 HB2 SER A 72 6.186 -2.647 -9.681 1.00 0.45 H new ATOM 0 HB3 SER A 72 6.485 -1.354 -8.537 1.00 0.45 H new ATOM 0 HG SER A 72 5.785 -3.306 -7.492 1.00 1.41 H new ATOM 951 N GLY A 73 2.365 -1.851 -9.841 1.00 0.39 N ATOM 952 CA GLY A 73 1.279 -2.658 -10.349 1.00 0.48 C ATOM 953 C GLY A 73 0.561 -3.398 -9.252 1.00 0.41 C ATOM 954 O GLY A 73 -0.650 -3.605 -9.325 1.00 0.48 O ATOM 0 H GLY A 73 2.096 -1.170 -9.131 1.00 0.39 H new ATOM 0 HA2 GLY A 73 0.571 -2.020 -10.879 1.00 0.48 H new ATOM 0 HA3 GLY A 73 1.668 -3.373 -11.074 1.00 0.48 H new ATOM 958 N VAL A 74 1.291 -3.782 -8.217 1.00 0.31 N ATOM 959 CA VAL A 74 0.680 -4.499 -7.113 1.00 0.28 C ATOM 960 C VAL A 74 1.055 -3.895 -5.769 1.00 0.22 C ATOM 961 O VAL A 74 0.468 -4.237 -4.752 1.00 0.34 O ATOM 962 CB VAL A 74 1.043 -5.998 -7.124 1.00 0.37 C ATOM 963 CG1 VAL A 74 0.776 -6.594 -8.496 1.00 0.49 C ATOM 964 CG2 VAL A 74 2.485 -6.213 -6.704 1.00 0.38 C ATOM 0 H VAL A 74 2.292 -3.612 -8.119 1.00 0.31 H new ATOM 0 HA VAL A 74 -0.397 -4.403 -7.251 1.00 0.28 H new ATOM 0 HB VAL A 74 0.411 -6.511 -6.399 1.00 0.37 H new ATOM 0 HG11 VAL A 74 1.037 -7.652 -8.490 1.00 0.49 H new ATOM 0 HG12 VAL A 74 -0.280 -6.482 -8.742 1.00 0.49 H new ATOM 0 HG13 VAL A 74 1.380 -6.076 -9.241 1.00 0.49 H new ATOM 0 HG21 VAL A 74 2.714 -7.279 -6.721 1.00 0.38 H new ATOM 0 HG22 VAL A 74 3.147 -5.689 -7.394 1.00 0.38 H new ATOM 0 HG23 VAL A 74 2.632 -5.826 -5.696 1.00 0.38 H new ATOM 974 N ILE A 75 2.033 -3.003 -5.749 1.00 0.18 N ATOM 975 CA ILE A 75 2.390 -2.349 -4.503 1.00 0.17 C ATOM 976 C ILE A 75 1.552 -1.108 -4.283 1.00 0.16 C ATOM 977 O ILE A 75 0.709 -0.748 -5.107 1.00 0.20 O ATOM 978 CB ILE A 75 3.871 -1.941 -4.437 1.00 0.19 C ATOM 979 CG1 ILE A 75 4.207 -0.967 -5.555 1.00 0.20 C ATOM 980 CG2 ILE A 75 4.754 -3.160 -4.523 1.00 0.24 C ATOM 981 CD1 ILE A 75 5.499 -0.214 -5.341 1.00 0.30 C ATOM 0 H ILE A 75 2.582 -2.721 -6.561 1.00 0.18 H new ATOM 0 HA ILE A 75 2.200 -3.087 -3.724 1.00 0.17 H new ATOM 0 HB ILE A 75 4.050 -1.446 -3.483 1.00 0.19 H new ATOM 0 HG12 ILE A 75 4.268 -1.515 -6.495 1.00 0.20 H new ATOM 0 HG13 ILE A 75 3.392 -0.250 -5.657 1.00 0.20 H new ATOM 0 HG21 ILE A 75 5.800 -2.856 -4.475 1.00 0.24 H new ATOM 0 HG22 ILE A 75 4.532 -3.829 -3.692 1.00 0.24 H new ATOM 0 HG23 ILE A 75 4.569 -3.677 -5.464 1.00 0.24 H new ATOM 0 HD11 ILE A 75 5.670 0.461 -6.180 1.00 0.30 H new ATOM 0 HD12 ILE A 75 5.435 0.363 -4.418 1.00 0.30 H new ATOM 0 HD13 ILE A 75 6.325 -0.922 -5.270 1.00 0.30 H new ATOM 993 N ALA A 76 1.800 -0.470 -3.161 1.00 0.15 N ATOM 994 CA ALA A 76 1.154 0.775 -2.807 1.00 0.16 C ATOM 995 C ALA A 76 2.122 1.614 -1.982 1.00 0.14 C ATOM 996 O ALA A 76 2.826 1.079 -1.129 1.00 0.15 O ATOM 997 CB ALA A 76 -0.126 0.490 -2.036 1.00 0.18 C ATOM 0 H ALA A 76 2.463 -0.804 -2.461 1.00 0.15 H new ATOM 0 HA ALA A 76 0.885 1.331 -3.705 1.00 0.16 H new ATOM 0 HB1 ALA A 76 -0.609 1.431 -1.772 1.00 0.18 H new ATOM 0 HB2 ALA A 76 -0.800 -0.102 -2.655 1.00 0.18 H new ATOM 0 HB3 ALA A 76 0.112 -0.063 -1.128 1.00 0.18 H new ATOM 1003 N ILE A 77 2.185 2.910 -2.246 1.00 0.15 N ATOM 1004 CA ILE A 77 3.148 3.770 -1.567 1.00 0.16 C ATOM 1005 C ILE A 77 2.447 4.880 -0.785 1.00 0.16 C ATOM 1006 O ILE A 77 1.560 5.560 -1.308 1.00 0.21 O ATOM 1007 CB ILE A 77 4.150 4.391 -2.568 1.00 0.19 C ATOM 1008 CG1 ILE A 77 4.856 3.289 -3.367 1.00 0.21 C ATOM 1009 CG2 ILE A 77 5.172 5.255 -1.839 1.00 0.24 C ATOM 1010 CD1 ILE A 77 5.815 3.812 -4.415 1.00 0.26 C ATOM 0 H ILE A 77 1.587 3.389 -2.920 1.00 0.15 H new ATOM 0 HA ILE A 77 3.697 3.142 -0.866 1.00 0.16 H new ATOM 0 HB ILE A 77 3.596 5.025 -3.261 1.00 0.19 H new ATOM 0 HG12 ILE A 77 5.402 2.646 -2.677 1.00 0.21 H new ATOM 0 HG13 ILE A 77 4.104 2.668 -3.854 1.00 0.21 H new ATOM 0 HG21 ILE A 77 5.868 5.683 -2.561 1.00 0.24 H new ATOM 0 HG22 ILE A 77 4.659 6.058 -1.310 1.00 0.24 H new ATOM 0 HG23 ILE A 77 5.722 4.643 -1.124 1.00 0.24 H new ATOM 0 HD11 ILE A 77 6.275 2.974 -4.938 1.00 0.26 H new ATOM 0 HD12 ILE A 77 5.272 4.431 -5.129 1.00 0.26 H new ATOM 0 HD13 ILE A 77 6.590 4.409 -3.934 1.00 0.26 H new ATOM 1022 N GLY A 78 2.835 5.042 0.477 1.00 0.16 N ATOM 1023 CA GLY A 78 2.264 6.085 1.310 1.00 0.17 C ATOM 1024 C GLY A 78 0.887 5.716 1.818 1.00 0.15 C ATOM 1025 O GLY A 78 -0.057 6.497 1.698 1.00 0.17 O ATOM 0 H GLY A 78 3.539 4.466 0.939 1.00 0.16 H new ATOM 0 HA2 GLY A 78 2.924 6.274 2.157 1.00 0.17 H new ATOM 0 HA3 GLY A 78 2.203 7.012 0.740 1.00 0.17 H new ATOM 1029 N CYS A 79 0.777 4.526 2.391 1.00 0.13 N ATOM 1030 CA CYS A 79 -0.502 4.008 2.846 1.00 0.13 C ATOM 1031 C CYS A 79 -0.702 4.188 4.342 1.00 0.13 C ATOM 1032 O CYS A 79 0.207 3.960 5.137 1.00 0.18 O ATOM 1033 CB CYS A 79 -0.615 2.528 2.497 1.00 0.15 C ATOM 1034 SG CYS A 79 -1.492 2.197 0.939 1.00 0.65 S ATOM 0 H CYS A 79 1.565 3.899 2.552 1.00 0.13 H new ATOM 0 HA CYS A 79 -1.279 4.579 2.337 1.00 0.13 H new ATOM 0 HB2 CYS A 79 0.387 2.103 2.435 1.00 0.15 H new ATOM 0 HB3 CYS A 79 -1.130 2.013 3.308 1.00 0.15 H new ATOM 1039 N LEU A 80 -1.896 4.621 4.710 1.00 0.14 N ATOM 1040 CA LEU A 80 -2.308 4.637 6.102 1.00 0.15 C ATOM 1041 C LEU A 80 -3.319 3.525 6.345 1.00 0.15 C ATOM 1042 O LEU A 80 -4.292 3.395 5.603 1.00 0.15 O ATOM 1043 CB LEU A 80 -2.916 5.983 6.483 1.00 0.19 C ATOM 1044 CG LEU A 80 -1.973 7.181 6.364 1.00 0.23 C ATOM 1045 CD1 LEU A 80 -2.706 8.471 6.689 1.00 0.29 C ATOM 1046 CD2 LEU A 80 -0.774 7.004 7.284 1.00 0.26 C ATOM 0 H LEU A 80 -2.600 4.968 4.059 1.00 0.14 H new ATOM 0 HA LEU A 80 -1.427 4.477 6.724 1.00 0.15 H new ATOM 0 HB2 LEU A 80 -3.786 6.162 5.852 1.00 0.19 H new ATOM 0 HB3 LEU A 80 -3.274 5.924 7.511 1.00 0.19 H new ATOM 0 HG LEU A 80 -1.616 7.239 5.336 1.00 0.23 H new ATOM 0 HD11 LEU A 80 -2.019 9.312 6.599 1.00 0.29 H new ATOM 0 HD12 LEU A 80 -3.535 8.603 5.994 1.00 0.29 H new ATOM 0 HD13 LEU A 80 -3.091 8.424 7.708 1.00 0.29 H new ATOM 0 HD21 LEU A 80 -0.112 7.864 7.188 1.00 0.26 H new ATOM 0 HD22 LEU A 80 -1.116 6.922 8.316 1.00 0.26 H new ATOM 0 HD23 LEU A 80 -0.234 6.098 7.008 1.00 0.26 H new ATOM 1058 N PRO A 81 -3.093 2.706 7.377 1.00 0.15 N ATOM 1059 CA PRO A 81 -3.952 1.557 7.692 1.00 0.17 C ATOM 1060 C PRO A 81 -5.341 1.976 8.161 1.00 0.21 C ATOM 1061 O PRO A 81 -5.483 2.745 9.113 1.00 0.25 O ATOM 1062 CB PRO A 81 -3.206 0.837 8.823 1.00 0.21 C ATOM 1063 CG PRO A 81 -1.840 1.434 8.852 1.00 0.20 C ATOM 1064 CD PRO A 81 -1.982 2.833 8.326 1.00 0.17 C ATOM 0 HA PRO A 81 -4.121 0.935 6.813 1.00 0.17 H new ATOM 0 HB2 PRO A 81 -3.714 0.976 9.777 1.00 0.21 H new ATOM 0 HB3 PRO A 81 -3.160 -0.237 8.640 1.00 0.21 H new ATOM 0 HG2 PRO A 81 -1.439 1.438 9.865 1.00 0.20 H new ATOM 0 HG3 PRO A 81 -1.149 0.856 8.238 1.00 0.20 H new ATOM 0 HD2 PRO A 81 -2.207 3.544 9.121 1.00 0.17 H new ATOM 0 HD3 PRO A 81 -1.070 3.178 7.839 1.00 0.17 H new ATOM 1072 N VAL A 82 -6.362 1.466 7.489 1.00 0.23 N ATOM 1073 CA VAL A 82 -7.735 1.766 7.821 1.00 0.30 C ATOM 1074 C VAL A 82 -8.523 0.479 8.019 1.00 0.39 C ATOM 1075 O VAL A 82 -8.106 -0.590 7.575 1.00 0.42 O ATOM 1076 CB VAL A 82 -8.412 2.611 6.726 1.00 0.25 C ATOM 1077 CG1 VAL A 82 -7.958 4.060 6.806 1.00 0.33 C ATOM 1078 CG2 VAL A 82 -8.129 2.045 5.342 1.00 0.20 C ATOM 0 H VAL A 82 -6.255 0.832 6.697 1.00 0.23 H new ATOM 0 HA VAL A 82 -7.727 2.342 8.746 1.00 0.30 H new ATOM 0 HB VAL A 82 -9.488 2.573 6.896 1.00 0.25 H new ATOM 0 HG11 VAL A 82 -8.449 4.639 6.023 1.00 0.33 H new ATOM 0 HG12 VAL A 82 -8.222 4.471 7.781 1.00 0.33 H new ATOM 0 HG13 VAL A 82 -6.878 4.111 6.671 1.00 0.33 H new ATOM 0 HG21 VAL A 82 -8.620 2.662 4.589 1.00 0.20 H new ATOM 0 HG22 VAL A 82 -7.054 2.041 5.163 1.00 0.20 H new ATOM 0 HG23 VAL A 82 -8.511 1.026 5.281 1.00 0.20 H new