USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 300 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 CYS SG : rot 169:sc= -1.25! USER MOD Set 1.2: A 15 ASN : amide:sc= 0.312 K(o=-13,f=-15) USER MOD Set 1.3: A 16 CYS SG : rot -35:sc= -5.09! USER MOD Set 1.4: A 34 CYS SG : rot -144:sc= -2.3! USER MOD Set 1.5: A 37 CYS SG : rot 75:sc= -5.06! USER MOD Set 2.1: A 12 SER OG : rot 137:sc= 0.429 USER MOD Set 2.2: A 17 GLN : amide:sc= 0.358 K(o=0.79,f=-1.2) USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.00296 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00109 USER MOD Single : A 20 THR OG1 : rot -37:sc= 0.408 USER MOD Single : A 21 THR OG1 : rot -106:sc= 0.491 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00507 USER MOD Single : A 27 ASN : amide:sc= -2.56! C(o=-2.6!,f=-11!) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.0112 F(o=-0.71,f=-0.011) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -121:sc= -0.364 (180deg=-1.22) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.364 1.954 1.467 1.00 75.22 N ATOM 152 CA LEU A 11 -13.152 1.452 2.178 1.00 21.31 C ATOM 153 C LEU A 11 -12.359 2.590 2.882 1.00 33.00 C ATOM 154 O LEU A 11 -12.665 3.776 2.733 1.00 32.30 O ATOM 155 CB LEU A 11 -12.224 0.621 1.229 1.00 73.41 C ATOM 156 CG LEU A 11 -12.842 -0.686 0.633 1.00 54.34 C ATOM 157 CD1 LEU A 11 -11.959 -1.269 -0.493 1.00 1.44 C ATOM 158 CD2 LEU A 11 -13.089 -1.727 1.751 1.00 74.32 C ATOM 0 HA LEU A 11 -13.512 0.784 2.961 1.00 21.31 H new ATOM 0 HB2 LEU A 11 -11.916 1.262 0.403 1.00 73.41 H new ATOM 0 HB3 LEU A 11 -11.322 0.354 1.779 1.00 73.41 H new ATOM 0 HG LEU A 11 -13.803 -0.431 0.187 1.00 54.34 H new ATOM 0 HD11 LEU A 11 -12.419 -2.177 -0.884 1.00 1.44 H new ATOM 0 HD12 LEU A 11 -11.862 -0.537 -1.295 1.00 1.44 H new ATOM 0 HD13 LEU A 11 -10.972 -1.505 -0.096 1.00 1.44 H new ATOM 0 HD21 LEU A 11 -13.519 -2.630 1.318 1.00 74.32 H new ATOM 0 HD22 LEU A 11 -12.144 -1.971 2.236 1.00 74.32 H new ATOM 0 HD23 LEU A 11 -13.778 -1.314 2.487 1.00 74.32 H new ATOM 170 N SER A 12 -11.368 2.195 3.701 1.00 75.33 N ATOM 171 CA SER A 12 -10.386 3.119 4.300 1.00 41.44 C ATOM 172 C SER A 12 -9.002 2.452 4.256 1.00 63.01 C ATOM 173 O SER A 12 -8.905 1.216 4.345 1.00 20.11 O ATOM 174 CB SER A 12 -10.753 3.483 5.757 1.00 22.43 C ATOM 175 OG SER A 12 -10.618 2.365 6.617 1.00 42.30 O ATOM 0 H SER A 12 -11.224 1.221 3.968 1.00 75.33 H new ATOM 0 HA SER A 12 -10.383 4.047 3.729 1.00 41.44 H new ATOM 0 HB2 SER A 12 -10.110 4.292 6.105 1.00 22.43 H new ATOM 0 HB3 SER A 12 -11.778 3.852 5.795 1.00 22.43 H new ATOM 0 HG SER A 12 -10.182 2.643 7.449 1.00 42.30 H new ATOM 181 N CYS A 13 -7.955 3.274 4.089 1.00 4.51 N ATOM 182 CA CYS A 13 -6.557 2.826 4.030 1.00 12.34 C ATOM 183 C CYS A 13 -6.162 2.151 5.354 1.00 53.05 C ATOM 184 O CYS A 13 -6.266 2.766 6.415 1.00 51.53 O ATOM 185 CB CYS A 13 -5.652 4.048 3.732 1.00 64.14 C ATOM 186 SG CYS A 13 -3.868 3.680 3.536 1.00 21.04 S ATOM 0 H CYS A 13 -8.058 4.284 3.990 1.00 4.51 H new ATOM 0 HA CYS A 13 -6.433 2.091 3.234 1.00 12.34 H new ATOM 0 HB2 CYS A 13 -6.008 4.528 2.821 1.00 64.14 H new ATOM 0 HB3 CYS A 13 -5.769 4.770 4.540 1.00 64.14 H new ATOM 0 HG CYS A 13 -3.257 4.730 3.073 1.00 21.04 H new ATOM 191 N ALA A 14 -5.721 0.882 5.284 1.00 22.40 N ATOM 192 CA ALA A 14 -5.282 0.116 6.474 1.00 13.41 C ATOM 193 C ALA A 14 -4.074 0.781 7.177 1.00 63.15 C ATOM 194 O ALA A 14 -3.837 0.550 8.366 1.00 62.50 O ATOM 195 CB ALA A 14 -4.947 -1.331 6.069 1.00 74.33 C ATOM 0 H ALA A 14 -5.657 0.359 4.411 1.00 22.40 H new ATOM 0 HA ALA A 14 -6.103 0.108 7.190 1.00 13.41 H new ATOM 0 HB1 ALA A 14 -4.625 -1.889 6.948 1.00 74.33 H new ATOM 0 HB2 ALA A 14 -5.832 -1.804 5.643 1.00 74.33 H new ATOM 0 HB3 ALA A 14 -4.147 -1.326 5.329 1.00 74.33 H new ATOM 201 N ASN A 15 -3.332 1.609 6.420 1.00 71.54 N ATOM 202 CA ASN A 15 -2.117 2.294 6.893 1.00 20.45 C ATOM 203 C ASN A 15 -2.444 3.692 7.468 1.00 43.54 C ATOM 204 O ASN A 15 -2.148 3.977 8.626 1.00 14.14 O ATOM 205 CB ASN A 15 -1.096 2.393 5.721 1.00 53.00 C ATOM 206 CG ASN A 15 0.269 2.961 6.137 1.00 60.02 C ATOM 207 OD1 ASN A 15 1.092 2.251 6.704 1.00 70.42 O ATOM 208 ND2 ASN A 15 0.540 4.225 5.825 1.00 70.34 N ATOM 0 H ASN A 15 -3.563 1.824 5.450 1.00 71.54 H new ATOM 0 HA ASN A 15 -1.677 1.714 7.704 1.00 20.45 H new ATOM 0 HB2 ASN A 15 -0.951 1.401 5.292 1.00 53.00 H new ATOM 0 HB3 ASN A 15 -1.517 3.021 4.936 1.00 53.00 H new ATOM 0 HD21 ASN A 15 1.450 4.624 6.057 1.00 70.34 H new ATOM 0 HD22 ASN A 15 -0.162 4.796 5.353 1.00 70.34 H new ATOM 215 N CYS A 16 -3.084 4.555 6.654 1.00 75.15 N ATOM 216 CA CYS A 16 -3.252 5.998 6.977 1.00 24.52 C ATOM 217 C CYS A 16 -4.710 6.386 7.279 1.00 1.24 C ATOM 218 O CYS A 16 -4.968 7.517 7.725 1.00 14.00 O ATOM 219 CB CYS A 16 -2.693 6.839 5.811 1.00 21.55 C ATOM 220 SG CYS A 16 -3.444 6.477 4.197 1.00 62.34 S ATOM 0 H CYS A 16 -3.497 4.282 5.762 1.00 75.15 H new ATOM 0 HA CYS A 16 -2.696 6.201 7.892 1.00 24.52 H new ATOM 0 HB2 CYS A 16 -2.840 7.895 6.038 1.00 21.55 H new ATOM 0 HB3 CYS A 16 -1.618 6.674 5.743 1.00 21.55 H new ATOM 0 HG CYS A 16 -3.721 5.209 4.122 1.00 62.34 H new ATOM 225 N GLN A 17 -5.652 5.452 7.017 1.00 1.40 N ATOM 226 CA GLN A 17 -7.097 5.614 7.335 1.00 65.23 C ATOM 227 C GLN A 17 -7.767 6.785 6.582 1.00 14.01 C ATOM 228 O GLN A 17 -8.745 7.371 7.069 1.00 4.41 O ATOM 229 CB GLN A 17 -7.306 5.700 8.880 1.00 11.11 C ATOM 230 CG GLN A 17 -7.038 4.369 9.622 1.00 63.42 C ATOM 231 CD GLN A 17 -8.057 3.270 9.281 1.00 75.34 C ATOM 232 OE1 GLN A 17 -9.228 3.547 9.008 1.00 31.41 O ATOM 233 NE2 GLN A 17 -7.618 2.023 9.278 1.00 32.42 N ATOM 0 H GLN A 17 -5.434 4.558 6.577 1.00 1.40 H new ATOM 0 HA GLN A 17 -7.607 4.723 6.970 1.00 65.23 H new ATOM 0 HB2 GLN A 17 -6.648 6.469 9.284 1.00 11.11 H new ATOM 0 HB3 GLN A 17 -8.329 6.018 9.082 1.00 11.11 H new ATOM 0 HG2 GLN A 17 -6.037 4.017 9.373 1.00 63.42 H new ATOM 0 HG3 GLN A 17 -7.054 4.550 10.697 1.00 63.42 H new ATOM 0 HE21 GLN A 17 -6.644 1.825 9.508 1.00 32.42 H new ATOM 0 HE22 GLN A 17 -8.253 1.259 9.046 1.00 32.42 H new ATOM 242 N THR A 18 -7.250 7.101 5.377 1.00 73.14 N ATOM 243 CA THR A 18 -7.929 8.020 4.447 1.00 11.32 C ATOM 244 C THR A 18 -8.973 7.233 3.619 1.00 52.21 C ATOM 245 O THR A 18 -8.706 6.108 3.165 1.00 70.11 O ATOM 246 CB THR A 18 -6.931 8.777 3.493 1.00 73.23 C ATOM 247 OG1 THR A 18 -7.646 9.753 2.716 1.00 1.53 O ATOM 248 CG2 THR A 18 -6.176 7.839 2.529 1.00 44.31 C ATOM 0 H THR A 18 -6.365 6.733 5.027 1.00 73.14 H new ATOM 0 HA THR A 18 -8.423 8.785 5.046 1.00 11.32 H new ATOM 0 HB THR A 18 -6.191 9.250 4.138 1.00 73.23 H new ATOM 0 HG1 THR A 18 -7.021 10.223 2.125 1.00 1.53 H new ATOM 0 HG21 THR A 18 -5.506 8.426 1.901 1.00 44.31 H new ATOM 0 HG22 THR A 18 -5.596 7.117 3.104 1.00 44.31 H new ATOM 0 HG23 THR A 18 -6.892 7.310 1.900 1.00 44.31 H new ATOM 256 N THR A 19 -10.162 7.812 3.487 1.00 75.12 N ATOM 257 CA THR A 19 -11.260 7.263 2.681 1.00 24.43 C ATOM 258 C THR A 19 -11.307 7.949 1.297 1.00 12.51 C ATOM 259 O THR A 19 -11.766 7.361 0.310 1.00 72.41 O ATOM 260 CB THR A 19 -12.621 7.496 3.421 1.00 2.35 C ATOM 261 OG1 THR A 19 -12.760 8.895 3.735 1.00 72.35 O ATOM 262 CG2 THR A 19 -12.737 6.672 4.719 1.00 4.41 C ATOM 0 H THR A 19 -10.399 8.693 3.944 1.00 75.12 H new ATOM 0 HA THR A 19 -11.093 6.195 2.542 1.00 24.43 H new ATOM 0 HB THR A 19 -13.416 7.168 2.751 1.00 2.35 H new ATOM 0 HG1 THR A 19 -13.612 9.044 4.197 1.00 72.35 H new ATOM 0 HG21 THR A 19 -13.699 6.871 5.192 1.00 4.41 H new ATOM 0 HG22 THR A 19 -12.661 5.610 4.484 1.00 4.41 H new ATOM 0 HG23 THR A 19 -11.933 6.951 5.400 1.00 4.41 H new ATOM 270 N THR A 20 -10.800 9.200 1.242 1.00 63.32 N ATOM 271 CA THR A 20 -11.016 10.123 0.099 1.00 61.22 C ATOM 272 C THR A 20 -9.959 9.957 -1.022 1.00 42.42 C ATOM 273 O THR A 20 -9.876 10.796 -1.936 1.00 5.25 O ATOM 274 CB THR A 20 -11.056 11.608 0.610 1.00 2.22 C ATOM 275 OG1 THR A 20 -11.566 12.480 -0.413 1.00 51.43 O ATOM 276 CG2 THR A 20 -9.671 12.118 1.066 1.00 53.42 C ATOM 0 H THR A 20 -10.230 9.601 1.986 1.00 63.32 H new ATOM 0 HA THR A 20 -11.977 9.864 -0.346 1.00 61.22 H new ATOM 0 HB THR A 20 -11.718 11.618 1.476 1.00 2.22 H new ATOM 0 HG1 THR A 20 -11.246 12.179 -1.289 1.00 51.43 H new ATOM 0 HG21 THR A 20 -9.758 13.149 1.409 1.00 53.42 H new ATOM 0 HG22 THR A 20 -9.304 11.494 1.881 1.00 53.42 H new ATOM 0 HG23 THR A 20 -8.973 12.071 0.230 1.00 53.42 H new ATOM 284 N THR A 21 -9.176 8.869 -0.963 1.00 62.01 N ATOM 285 CA THR A 21 -8.158 8.558 -1.988 1.00 11.11 C ATOM 286 C THR A 21 -8.816 8.223 -3.348 1.00 62.34 C ATOM 287 O THR A 21 -9.935 7.692 -3.402 1.00 21.40 O ATOM 288 CB THR A 21 -7.225 7.387 -1.538 1.00 32.10 C ATOM 289 OG1 THR A 21 -6.229 7.113 -2.547 1.00 72.05 O ATOM 290 CG2 THR A 21 -8.013 6.108 -1.234 1.00 71.15 C ATOM 0 H THR A 21 -9.227 8.182 -0.211 1.00 62.01 H new ATOM 0 HA THR A 21 -7.546 9.452 -2.109 1.00 11.11 H new ATOM 0 HB THR A 21 -6.734 7.708 -0.619 1.00 32.10 H new ATOM 0 HG1 THR A 21 -6.458 6.284 -3.016 1.00 72.05 H new ATOM 0 HG21 THR A 21 -7.325 5.321 -0.925 1.00 71.15 H new ATOM 0 HG22 THR A 21 -8.726 6.302 -0.432 1.00 71.15 H new ATOM 0 HG23 THR A 21 -8.550 5.790 -2.128 1.00 71.15 H new ATOM 298 N THR A 22 -8.104 8.550 -4.435 1.00 65.22 N ATOM 299 CA THR A 22 -8.582 8.356 -5.808 1.00 40.20 C ATOM 300 C THR A 22 -8.448 6.876 -6.228 1.00 24.01 C ATOM 301 O THR A 22 -9.441 6.227 -6.571 1.00 33.54 O ATOM 302 CB THR A 22 -7.790 9.290 -6.782 1.00 51.23 C ATOM 303 OG1 THR A 22 -6.376 9.069 -6.627 1.00 4.03 O ATOM 304 CG2 THR A 22 -8.105 10.778 -6.525 1.00 64.52 C ATOM 0 H THR A 22 -7.172 8.960 -4.384 1.00 65.22 H new ATOM 0 HA THR A 22 -9.639 8.620 -5.856 1.00 40.20 H new ATOM 0 HB THR A 22 -8.098 9.047 -7.799 1.00 51.23 H new ATOM 0 HG1 THR A 22 -5.884 9.655 -7.240 1.00 4.03 H new ATOM 0 HG21 THR A 22 -7.537 11.396 -7.220 1.00 64.52 H new ATOM 0 HG22 THR A 22 -9.171 10.955 -6.670 1.00 64.52 H new ATOM 0 HG23 THR A 22 -7.831 11.037 -5.502 1.00 64.52 H new ATOM 312 N LEU A 23 -7.211 6.356 -6.172 1.00 3.22 N ATOM 313 CA LEU A 23 -6.891 4.963 -6.537 1.00 53.15 C ATOM 314 C LEU A 23 -6.807 4.088 -5.271 1.00 74.30 C ATOM 315 O LEU A 23 -6.321 4.540 -4.228 1.00 13.42 O ATOM 316 CB LEU A 23 -5.547 4.918 -7.318 1.00 21.41 C ATOM 317 CG LEU A 23 -5.053 3.512 -7.804 1.00 73.31 C ATOM 318 CD1 LEU A 23 -6.017 2.901 -8.842 1.00 51.41 C ATOM 319 CD2 LEU A 23 -3.614 3.588 -8.354 1.00 62.52 C ATOM 0 H LEU A 23 -6.398 6.893 -5.870 1.00 3.22 H new ATOM 0 HA LEU A 23 -7.682 4.571 -7.176 1.00 53.15 H new ATOM 0 HB2 LEU A 23 -5.641 5.564 -8.191 1.00 21.41 H new ATOM 0 HB3 LEU A 23 -4.772 5.349 -6.684 1.00 21.41 H new ATOM 0 HG LEU A 23 -5.045 2.850 -6.938 1.00 73.31 H new ATOM 0 HD11 LEU A 23 -5.643 1.927 -9.157 1.00 51.41 H new ATOM 0 HD12 LEU A 23 -7.005 2.784 -8.396 1.00 51.41 H new ATOM 0 HD13 LEU A 23 -6.085 3.560 -9.707 1.00 51.41 H new ATOM 0 HD21 LEU A 23 -3.298 2.598 -8.684 1.00 62.52 H new ATOM 0 HD22 LEU A 23 -3.583 4.278 -9.197 1.00 62.52 H new ATOM 0 HD23 LEU A 23 -2.943 3.941 -7.571 1.00 62.52 H new ATOM 331 N TRP A 24 -7.298 2.842 -5.379 1.00 65.31 N ATOM 332 CA TRP A 24 -7.178 1.813 -4.331 1.00 23.45 C ATOM 333 C TRP A 24 -6.195 0.722 -4.772 1.00 4.35 C ATOM 334 O TRP A 24 -6.121 0.364 -5.955 1.00 55.12 O ATOM 335 CB TRP A 24 -8.561 1.186 -3.986 1.00 0.25 C ATOM 336 CG TRP A 24 -9.408 2.064 -3.093 1.00 62.31 C ATOM 337 CD1 TRP A 24 -10.530 2.771 -3.425 1.00 1.34 C ATOM 338 CD2 TRP A 24 -9.156 2.344 -1.708 1.00 70.05 C ATOM 339 NE1 TRP A 24 -10.997 3.455 -2.328 1.00 34.23 N ATOM 340 CE2 TRP A 24 -10.168 3.212 -1.266 1.00 3.43 C ATOM 341 CE3 TRP A 24 -8.172 1.934 -0.800 1.00 32.02 C ATOM 342 CZ2 TRP A 24 -10.222 3.681 0.041 1.00 73.24 C ATOM 343 CZ3 TRP A 24 -8.224 2.402 0.493 1.00 11.31 C ATOM 344 CH2 TRP A 24 -9.242 3.271 0.900 1.00 51.32 C ATOM 0 H TRP A 24 -7.796 2.516 -6.207 1.00 65.31 H new ATOM 0 HA TRP A 24 -6.797 2.295 -3.430 1.00 23.45 H new ATOM 0 HB2 TRP A 24 -9.104 0.989 -4.910 1.00 0.25 H new ATOM 0 HB3 TRP A 24 -8.405 0.225 -3.497 1.00 0.25 H new ATOM 0 HD1 TRP A 24 -10.983 2.789 -4.405 1.00 1.34 H new ATOM 0 HE1 TRP A 24 -11.827 4.048 -2.308 1.00 34.23 H new ATOM 0 HE3 TRP A 24 -7.385 1.262 -1.109 1.00 32.02 H new ATOM 0 HZ2 TRP A 24 -11.009 4.345 0.366 1.00 73.24 H new ATOM 0 HZ3 TRP A 24 -7.470 2.095 1.202 1.00 11.31 H new ATOM 0 HH2 TRP A 24 -9.253 3.627 1.920 1.00 51.32 H new ATOM 355 N ARG A 25 -5.444 0.203 -3.793 1.00 41.33 N ATOM 356 CA ARG A 25 -4.449 -0.864 -3.982 1.00 25.31 C ATOM 357 C ARG A 25 -4.655 -1.951 -2.907 1.00 2.34 C ATOM 358 O ARG A 25 -5.429 -1.764 -1.955 1.00 61.03 O ATOM 359 CB ARG A 25 -3.002 -0.286 -3.885 1.00 23.01 C ATOM 360 CG ARG A 25 -2.682 0.892 -4.865 1.00 71.53 C ATOM 361 CD ARG A 25 -1.413 0.661 -5.703 1.00 32.31 C ATOM 362 NE ARG A 25 -1.541 -0.525 -6.572 1.00 41.45 N ATOM 363 CZ ARG A 25 -0.529 -1.131 -7.216 1.00 40.41 C ATOM 364 NH1 ARG A 25 0.728 -0.689 -7.110 1.00 52.41 N ATOM 365 NH2 ARG A 25 -0.781 -2.219 -7.937 1.00 43.11 N ATOM 0 H ARG A 25 -5.511 0.519 -2.826 1.00 41.33 H new ATOM 0 HA ARG A 25 -4.580 -1.300 -4.972 1.00 25.31 H new ATOM 0 HB2 ARG A 25 -2.834 0.057 -2.864 1.00 23.01 H new ATOM 0 HB3 ARG A 25 -2.293 -1.093 -4.071 1.00 23.01 H new ATOM 0 HG2 ARG A 25 -3.529 1.038 -5.535 1.00 71.53 H new ATOM 0 HG3 ARG A 25 -2.567 1.812 -4.291 1.00 71.53 H new ATOM 0 HD2 ARG A 25 -1.216 1.541 -6.315 1.00 32.31 H new ATOM 0 HD3 ARG A 25 -0.557 0.536 -5.040 1.00 32.31 H new ATOM 0 HE ARG A 25 -2.475 -0.917 -6.694 1.00 41.45 H new ATOM 0 HH11 ARG A 25 0.935 0.125 -6.531 1.00 52.41 H new ATOM 0 HH12 ARG A 25 1.480 -1.165 -7.608 1.00 52.41 H new ATOM 0 HH21 ARG A 25 -1.732 -2.583 -7.996 1.00 43.11 H new ATOM 0 HH22 ARG A 25 -0.023 -2.690 -8.431 1.00 43.11 H new ATOM 379 N ARG A 26 -3.966 -3.091 -3.073 1.00 61.32 N ATOM 380 CA ARG A 26 -3.966 -4.196 -2.087 1.00 5.41 C ATOM 381 C ARG A 26 -2.533 -4.495 -1.654 1.00 60.23 C ATOM 382 O ARG A 26 -1.639 -4.640 -2.499 1.00 74.14 O ATOM 383 CB ARG A 26 -4.644 -5.470 -2.683 1.00 12.10 C ATOM 384 CG ARG A 26 -6.169 -5.336 -2.895 1.00 12.11 C ATOM 385 CD ARG A 26 -6.930 -5.159 -1.570 1.00 33.52 C ATOM 386 NE ARG A 26 -8.351 -4.841 -1.782 1.00 43.04 N ATOM 387 CZ ARG A 26 -9.307 -4.952 -0.847 1.00 63.51 C ATOM 388 NH1 ARG A 26 -9.027 -5.394 0.379 1.00 61.21 N ATOM 389 NH2 ARG A 26 -10.548 -4.610 -1.145 1.00 1.42 N ATOM 0 H ARG A 26 -3.391 -3.278 -3.894 1.00 61.32 H new ATOM 0 HA ARG A 26 -4.543 -3.892 -1.214 1.00 5.41 H new ATOM 0 HB2 ARG A 26 -4.175 -5.704 -3.639 1.00 12.10 H new ATOM 0 HB3 ARG A 26 -4.454 -6.313 -2.019 1.00 12.10 H new ATOM 0 HG2 ARG A 26 -6.370 -4.483 -3.543 1.00 12.11 H new ATOM 0 HG3 ARG A 26 -6.541 -6.222 -3.409 1.00 12.11 H new ATOM 0 HD2 ARG A 26 -6.848 -6.073 -0.981 1.00 33.52 H new ATOM 0 HD3 ARG A 26 -6.464 -4.363 -0.989 1.00 33.52 H new ATOM 0 HE ARG A 26 -8.629 -4.512 -2.707 1.00 43.04 H new ATOM 0 HH11 ARG A 26 -8.071 -5.655 0.621 1.00 61.21 H new ATOM 0 HH12 ARG A 26 -9.769 -5.471 1.075 1.00 61.21 H new ATOM 0 HH21 ARG A 26 -10.772 -4.265 -2.079 1.00 1.42 H new ATOM 0 HH22 ARG A 26 -11.282 -4.691 -0.441 1.00 1.42 H new ATOM 403 N ASN A 27 -2.317 -4.582 -0.331 1.00 13.25 N ATOM 404 CA ASN A 27 -0.990 -4.872 0.238 1.00 61.44 C ATOM 405 C ASN A 27 -0.714 -6.391 0.261 1.00 74.15 C ATOM 406 O ASN A 27 -1.538 -7.189 -0.213 1.00 75.33 O ATOM 407 CB ASN A 27 -0.848 -4.220 1.650 1.00 3.44 C ATOM 408 CG ASN A 27 -1.861 -4.666 2.697 1.00 54.22 C ATOM 409 OD1 ASN A 27 -2.397 -5.762 2.645 1.00 3.32 O ATOM 410 ND2 ASN A 27 -2.113 -3.815 3.679 1.00 22.22 N ATOM 0 H ASN A 27 -3.049 -4.455 0.368 1.00 13.25 H new ATOM 0 HA ASN A 27 -0.229 -4.427 -0.404 1.00 61.44 H new ATOM 0 HB2 ASN A 27 0.152 -4.433 2.027 1.00 3.44 H new ATOM 0 HB3 ASN A 27 -0.923 -3.138 1.538 1.00 3.44 H new ATOM 0 HD21 ASN A 27 -2.769 -4.068 4.417 1.00 22.22 H new ATOM 0 HD22 ASN A 27 -1.651 -2.906 3.697 1.00 22.22 H new ATOM 417 N ALA A 28 0.455 -6.770 0.819 1.00 11.00 N ATOM 418 CA ALA A 28 0.894 -8.181 0.951 1.00 73.25 C ATOM 419 C ALA A 28 -0.102 -9.026 1.785 1.00 44.02 C ATOM 420 O ALA A 28 -0.237 -10.234 1.573 1.00 74.51 O ATOM 421 CB ALA A 28 2.302 -8.236 1.577 1.00 51.04 C ATOM 0 H ALA A 28 1.128 -6.102 1.195 1.00 11.00 H new ATOM 0 HA ALA A 28 0.924 -8.614 -0.049 1.00 73.25 H new ATOM 0 HB1 ALA A 28 2.618 -9.275 1.671 1.00 51.04 H new ATOM 0 HB2 ALA A 28 3.005 -7.699 0.940 1.00 51.04 H new ATOM 0 HB3 ALA A 28 2.280 -7.773 2.563 1.00 51.04 H new ATOM 427 N GLU A 29 -0.806 -8.354 2.708 1.00 72.15 N ATOM 428 CA GLU A 29 -1.772 -8.978 3.638 1.00 4.54 C ATOM 429 C GLU A 29 -3.134 -9.201 2.932 1.00 65.20 C ATOM 430 O GLU A 29 -3.843 -10.169 3.219 1.00 45.14 O ATOM 431 CB GLU A 29 -1.936 -8.050 4.879 1.00 52.00 C ATOM 432 CG GLU A 29 -0.591 -7.560 5.480 1.00 61.41 C ATOM 433 CD GLU A 29 -0.747 -6.416 6.496 1.00 63.35 C ATOM 434 OE1 GLU A 29 -1.382 -5.399 6.147 1.00 52.41 O ATOM 435 OE2 GLU A 29 -0.215 -6.511 7.631 1.00 65.12 O ATOM 0 H GLU A 29 -0.722 -7.345 2.835 1.00 72.15 H new ATOM 0 HA GLU A 29 -1.403 -9.952 3.959 1.00 4.54 H new ATOM 0 HB2 GLU A 29 -2.533 -7.183 4.596 1.00 52.00 H new ATOM 0 HB3 GLU A 29 -2.494 -8.584 5.649 1.00 52.00 H new ATOM 0 HG2 GLU A 29 -0.093 -8.399 5.965 1.00 61.41 H new ATOM 0 HG3 GLU A 29 0.059 -7.229 4.670 1.00 61.41 H new ATOM 442 N GLY A 30 -3.455 -8.303 1.981 1.00 15.53 N ATOM 443 CA GLY A 30 -4.740 -8.307 1.264 1.00 1.02 C ATOM 444 C GLY A 30 -5.679 -7.196 1.716 1.00 54.32 C ATOM 445 O GLY A 30 -6.825 -7.119 1.260 1.00 71.15 O ATOM 0 H GLY A 30 -2.828 -7.554 1.689 1.00 15.53 H new ATOM 0 HA2 GLY A 30 -4.553 -8.204 0.195 1.00 1.02 H new ATOM 0 HA3 GLY A 30 -5.229 -9.270 1.411 1.00 1.02 H new ATOM 449 N GLU A 31 -5.187 -6.347 2.628 1.00 65.13 N ATOM 450 CA GLU A 31 -5.924 -5.192 3.159 1.00 32.11 C ATOM 451 C GLU A 31 -5.914 -4.020 2.146 1.00 61.33 C ATOM 452 O GLU A 31 -4.935 -3.861 1.393 1.00 43.14 O ATOM 453 CB GLU A 31 -5.293 -4.759 4.512 1.00 2.31 C ATOM 454 CG GLU A 31 -5.327 -5.838 5.616 1.00 52.01 C ATOM 455 CD GLU A 31 -6.756 -6.268 6.017 1.00 45.45 C ATOM 456 OE1 GLU A 31 -7.308 -7.203 5.397 1.00 53.42 O ATOM 457 OE2 GLU A 31 -7.329 -5.674 6.957 1.00 73.14 O ATOM 0 H GLU A 31 -4.252 -6.445 3.024 1.00 65.13 H new ATOM 0 HA GLU A 31 -6.964 -5.475 3.324 1.00 32.11 H new ATOM 0 HB2 GLU A 31 -4.257 -4.470 4.338 1.00 2.31 H new ATOM 0 HB3 GLU A 31 -5.815 -3.873 4.873 1.00 2.31 H new ATOM 0 HG2 GLU A 31 -4.776 -6.714 5.274 1.00 52.01 H new ATOM 0 HG3 GLU A 31 -4.809 -5.460 6.498 1.00 52.01 H new ATOM 464 N PRO A 32 -7.006 -3.184 2.103 1.00 52.02 N ATOM 465 CA PRO A 32 -7.097 -2.052 1.164 1.00 73.11 C ATOM 466 C PRO A 32 -6.235 -0.848 1.613 1.00 73.41 C ATOM 467 O PRO A 32 -6.540 -0.184 2.606 1.00 71.22 O ATOM 468 CB PRO A 32 -8.612 -1.720 1.162 1.00 44.24 C ATOM 469 CG PRO A 32 -9.099 -2.111 2.532 1.00 72.42 C ATOM 470 CD PRO A 32 -8.232 -3.285 2.964 1.00 31.41 C ATOM 0 HA PRO A 32 -6.714 -2.292 0.172 1.00 73.11 H new ATOM 0 HB2 PRO A 32 -8.784 -0.661 0.970 1.00 44.24 H new ATOM 0 HB3 PRO A 32 -9.136 -2.274 0.384 1.00 44.24 H new ATOM 0 HG2 PRO A 32 -9.007 -1.280 3.231 1.00 72.42 H new ATOM 0 HG3 PRO A 32 -10.152 -2.392 2.507 1.00 72.42 H new ATOM 0 HD2 PRO A 32 -7.980 -3.224 4.023 1.00 31.41 H new ATOM 0 HD3 PRO A 32 -8.746 -4.234 2.813 1.00 31.41 H new ATOM 478 N VAL A 33 -5.129 -0.602 0.895 1.00 1.14 N ATOM 479 CA VAL A 33 -4.283 0.586 1.103 1.00 41.04 C ATOM 480 C VAL A 33 -4.556 1.614 -0.006 1.00 65.04 C ATOM 481 O VAL A 33 -4.925 1.250 -1.131 1.00 43.45 O ATOM 482 CB VAL A 33 -2.748 0.227 1.175 1.00 25.13 C ATOM 483 CG1 VAL A 33 -2.437 -0.632 2.427 1.00 1.11 C ATOM 484 CG2 VAL A 33 -2.251 -0.476 -0.112 1.00 74.41 C ATOM 0 H VAL A 33 -4.795 -1.219 0.155 1.00 1.14 H new ATOM 0 HA VAL A 33 -4.544 1.017 2.069 1.00 41.04 H new ATOM 0 HB VAL A 33 -2.204 1.168 1.258 1.00 25.13 H new ATOM 0 HG11 VAL A 33 -1.373 -0.866 2.453 1.00 1.11 H new ATOM 0 HG12 VAL A 33 -2.709 -0.078 3.325 1.00 1.11 H new ATOM 0 HG13 VAL A 33 -3.011 -1.558 2.385 1.00 1.11 H new ATOM 0 HG21 VAL A 33 -1.189 -0.703 -0.016 1.00 74.41 H new ATOM 0 HG22 VAL A 33 -2.808 -1.401 -0.260 1.00 74.41 H new ATOM 0 HG23 VAL A 33 -2.405 0.181 -0.968 1.00 74.41 H new ATOM 494 N CYS A 34 -4.385 2.898 0.332 1.00 23.24 N ATOM 495 CA CYS A 34 -4.662 4.024 -0.582 1.00 31.43 C ATOM 496 C CYS A 34 -3.634 4.104 -1.725 1.00 14.21 C ATOM 497 O CYS A 34 -2.704 3.289 -1.798 1.00 2.42 O ATOM 498 CB CYS A 34 -4.681 5.335 0.239 1.00 4.42 C ATOM 499 SG CYS A 34 -3.166 5.654 1.185 1.00 52.01 S ATOM 0 H CYS A 34 -4.050 3.191 1.250 1.00 23.24 H new ATOM 0 HA CYS A 34 -5.633 3.866 -1.051 1.00 31.43 H new ATOM 0 HB2 CYS A 34 -4.853 6.171 -0.439 1.00 4.42 H new ATOM 0 HB3 CYS A 34 -5.525 5.305 0.928 1.00 4.42 H new ATOM 0 HG CYS A 34 -3.471 6.220 2.315 1.00 52.01 H new ATOM 504 N ASN A 35 -3.825 5.097 -2.619 1.00 41.01 N ATOM 505 CA ASN A 35 -2.876 5.401 -3.706 1.00 63.21 C ATOM 506 C ASN A 35 -1.509 5.783 -3.115 1.00 34.30 C ATOM 507 O ASN A 35 -0.506 5.170 -3.456 1.00 40.21 O ATOM 508 CB ASN A 35 -3.407 6.560 -4.604 1.00 12.24 C ATOM 509 CG ASN A 35 -2.471 6.927 -5.769 1.00 1.45 C ATOM 510 OD1 ASN A 35 -1.880 5.930 -6.420 1.00 34.32 O flip ATOM 511 ND2 ASN A 35 -2.312 8.100 -6.111 1.00 44.15 N flip ATOM 0 H ASN A 35 -4.641 5.709 -2.606 1.00 41.01 H new ATOM 0 HA ASN A 35 -2.768 4.510 -4.325 1.00 63.21 H new ATOM 0 HB2 ASN A 35 -4.379 6.277 -5.008 1.00 12.24 H new ATOM 0 HB3 ASN A 35 -3.564 7.443 -3.985 1.00 12.24 H new ATOM 0 HD21 ASN A 35 -2.776 8.849 -5.596 1.00 44.15 H new ATOM 0 HD22 ASN A 35 -1.717 8.322 -6.909 1.00 44.15 H new ATOM 518 N ALA A 36 -1.527 6.751 -2.171 1.00 31.55 N ATOM 519 CA ALA A 36 -0.321 7.279 -1.499 1.00 64.01 C ATOM 520 C ALA A 36 0.527 6.162 -0.850 1.00 71.13 C ATOM 521 O ALA A 36 1.734 6.059 -1.099 1.00 34.22 O ATOM 522 CB ALA A 36 -0.743 8.301 -0.431 1.00 63.55 C ATOM 0 H ALA A 36 -2.390 7.192 -1.852 1.00 31.55 H new ATOM 0 HA ALA A 36 0.301 7.756 -2.257 1.00 64.01 H new ATOM 0 HB1 ALA A 36 0.143 8.693 0.068 1.00 63.55 H new ATOM 0 HB2 ALA A 36 -1.285 9.119 -0.905 1.00 63.55 H new ATOM 0 HB3 ALA A 36 -1.387 7.816 0.303 1.00 63.55 H new ATOM 528 N CYS A 37 -0.143 5.309 -0.044 1.00 63.23 N ATOM 529 CA CYS A 37 0.504 4.171 0.652 1.00 0.33 C ATOM 530 C CYS A 37 0.938 3.076 -0.339 1.00 74.12 C ATOM 531 O CYS A 37 1.953 2.402 -0.119 1.00 32.14 O ATOM 532 CB CYS A 37 -0.437 3.583 1.727 1.00 22.55 C ATOM 533 SG CYS A 37 -0.986 4.800 2.962 1.00 30.11 S ATOM 0 H CYS A 37 -1.143 5.388 0.143 1.00 63.23 H new ATOM 0 HA CYS A 37 1.400 4.552 1.142 1.00 0.33 H new ATOM 0 HB2 CYS A 37 -1.312 3.156 1.237 1.00 22.55 H new ATOM 0 HB3 CYS A 37 0.074 2.766 2.237 1.00 22.55 H new ATOM 0 HG CYS A 37 -1.880 5.582 2.433 1.00 30.11 H new ATOM 538 N GLY A 38 0.157 2.951 -1.430 1.00 42.54 N ATOM 539 CA GLY A 38 0.379 1.955 -2.478 1.00 50.42 C ATOM 540 C GLY A 38 1.501 2.323 -3.442 1.00 62.30 C ATOM 541 O GLY A 38 2.033 1.442 -4.123 1.00 21.50 O ATOM 0 H GLY A 38 -0.652 3.548 -1.603 1.00 42.54 H new ATOM 0 HA2 GLY A 38 0.610 0.996 -2.013 1.00 50.42 H new ATOM 0 HA3 GLY A 38 -0.544 1.821 -3.042 1.00 50.42 H new ATOM 545 N LEU A 39 1.839 3.630 -3.522 1.00 13.02 N ATOM 546 CA LEU A 39 2.987 4.115 -4.313 1.00 70.05 C ATOM 547 C LEU A 39 4.293 3.725 -3.608 1.00 62.54 C ATOM 548 O LEU A 39 5.237 3.252 -4.248 1.00 30.11 O ATOM 549 CB LEU A 39 2.919 5.661 -4.511 1.00 22.32 C ATOM 550 CG LEU A 39 1.755 6.198 -5.398 1.00 51.02 C ATOM 551 CD1 LEU A 39 1.731 7.738 -5.418 1.00 12.10 C ATOM 552 CD2 LEU A 39 1.836 5.627 -6.826 1.00 71.40 C ATOM 0 H LEU A 39 1.327 4.371 -3.043 1.00 13.02 H new ATOM 0 HA LEU A 39 2.953 3.651 -5.299 1.00 70.05 H new ATOM 0 HB2 LEU A 39 2.843 6.128 -3.529 1.00 22.32 H new ATOM 0 HB3 LEU A 39 3.861 5.991 -4.948 1.00 22.32 H new ATOM 0 HG LEU A 39 0.819 5.858 -4.955 1.00 51.02 H new ATOM 0 HD11 LEU A 39 0.908 8.081 -6.045 1.00 12.10 H new ATOM 0 HD12 LEU A 39 1.595 8.113 -4.404 1.00 12.10 H new ATOM 0 HD13 LEU A 39 2.673 8.111 -5.819 1.00 12.10 H new ATOM 0 HD21 LEU A 39 1.012 6.019 -7.422 1.00 71.40 H new ATOM 0 HD22 LEU A 39 2.783 5.918 -7.281 1.00 71.40 H new ATOM 0 HD23 LEU A 39 1.771 4.540 -6.787 1.00 71.40 H new ATOM 564 N TYR A 40 4.314 3.908 -2.273 1.00 3.21 N ATOM 565 CA TYR A 40 5.467 3.550 -1.434 1.00 23.40 C ATOM 566 C TYR A 40 5.658 2.024 -1.436 1.00 61.35 C ATOM 567 O TYR A 40 6.788 1.535 -1.479 1.00 45.42 O ATOM 568 CB TYR A 40 5.278 4.070 0.018 1.00 10.35 C ATOM 569 CG TYR A 40 6.576 4.096 0.853 1.00 70.52 C ATOM 570 CD1 TYR A 40 7.104 2.936 1.424 1.00 45.10 C ATOM 571 CD2 TYR A 40 7.281 5.285 1.039 1.00 60.35 C ATOM 572 CE1 TYR A 40 8.282 2.955 2.141 1.00 22.35 C ATOM 573 CE2 TYR A 40 8.459 5.309 1.763 1.00 74.32 C ATOM 574 CZ TYR A 40 8.959 4.142 2.304 1.00 72.02 C ATOM 575 OH TYR A 40 10.141 4.165 3.019 1.00 45.02 O ATOM 0 H TYR A 40 3.534 4.307 -1.751 1.00 3.21 H new ATOM 0 HA TYR A 40 6.358 4.022 -1.847 1.00 23.40 H new ATOM 0 HB2 TYR A 40 4.863 5.077 -0.020 1.00 10.35 H new ATOM 0 HB3 TYR A 40 4.545 3.442 0.525 1.00 10.35 H new ATOM 0 HD1 TYR A 40 6.577 2.001 1.301 1.00 45.10 H new ATOM 0 HD2 TYR A 40 6.901 6.201 0.611 1.00 60.35 H new ATOM 0 HE1 TYR A 40 8.671 2.044 2.572 1.00 22.35 H new ATOM 0 HE2 TYR A 40 8.987 6.240 1.905 1.00 74.32 H new ATOM 0 HH TYR A 40 10.493 5.079 3.040 1.00 45.02 H new ATOM 585 N MET A 41 4.532 1.294 -1.398 1.00 64.13 N ATOM 586 CA MET A 41 4.520 -0.177 -1.409 1.00 60.22 C ATOM 587 C MET A 41 4.972 -0.732 -2.767 1.00 4.52 C ATOM 588 O MET A 41 5.627 -1.782 -2.831 1.00 24.20 O ATOM 589 CB MET A 41 3.112 -0.693 -1.028 1.00 24.45 C ATOM 590 CG MET A 41 2.933 -2.217 -1.121 1.00 23.02 C ATOM 591 SD MET A 41 1.595 -2.816 -0.087 1.00 42.14 S ATOM 592 CE MET A 41 2.253 -2.491 1.550 1.00 24.14 C ATOM 0 H MET A 41 3.601 1.709 -1.359 1.00 64.13 H new ATOM 0 HA MET A 41 5.234 -0.535 -0.667 1.00 60.22 H new ATOM 0 HB2 MET A 41 2.889 -0.377 -0.009 1.00 24.45 H new ATOM 0 HB3 MET A 41 2.378 -0.216 -1.677 1.00 24.45 H new ATOM 0 HG2 MET A 41 2.739 -2.494 -2.157 1.00 23.02 H new ATOM 0 HG3 MET A 41 3.862 -2.707 -0.828 1.00 23.02 H new ATOM 0 HE1 MET A 41 2.314 -3.424 2.110 1.00 24.14 H new ATOM 0 HE2 MET A 41 3.248 -2.055 1.462 1.00 24.14 H new ATOM 0 HE3 MET A 41 1.597 -1.796 2.074 1.00 24.14 H new ATOM 602 N LYS A 42 4.632 -0.009 -3.848 1.00 22.40 N ATOM 603 CA LYS A 42 5.065 -0.347 -5.216 1.00 74.23 C ATOM 604 C LYS A 42 6.611 -0.298 -5.283 1.00 22.32 C ATOM 605 O LYS A 42 7.253 -1.161 -5.895 1.00 74.32 O ATOM 606 CB LYS A 42 4.397 0.644 -6.232 1.00 10.14 C ATOM 607 CG LYS A 42 4.226 0.134 -7.692 1.00 30.23 C ATOM 608 CD LYS A 42 5.547 -0.066 -8.468 1.00 44.44 C ATOM 609 CE LYS A 42 6.353 1.231 -8.621 1.00 10.11 C ATOM 610 NZ LYS A 42 7.694 0.976 -9.207 1.00 1.10 N ATOM 0 H LYS A 42 4.049 0.827 -3.798 1.00 22.40 H new ATOM 0 HA LYS A 42 4.750 -1.356 -5.484 1.00 74.23 H new ATOM 0 HB2 LYS A 42 3.413 0.914 -5.848 1.00 10.14 H new ATOM 0 HB3 LYS A 42 4.991 1.558 -6.258 1.00 10.14 H new ATOM 0 HG2 LYS A 42 3.687 -0.813 -7.670 1.00 30.23 H new ATOM 0 HG3 LYS A 42 3.604 0.842 -8.239 1.00 30.23 H new ATOM 0 HD2 LYS A 42 6.157 -0.808 -7.952 1.00 44.44 H new ATOM 0 HD3 LYS A 42 5.324 -0.468 -9.456 1.00 44.44 H new ATOM 0 HE2 LYS A 42 5.805 1.928 -9.255 1.00 10.11 H new ATOM 0 HE3 LYS A 42 6.466 1.707 -7.647 1.00 10.11 H new ATOM 0 HZ1 LYS A 42 8.211 1.874 -9.296 1.00 1.10 H new ATOM 0 HZ2 LYS A 42 8.226 0.330 -8.589 1.00 1.10 H new ATOM 0 HZ3 LYS A 42 7.586 0.545 -10.147 1.00 1.10 H new ATOM 624 N LEU A 43 7.186 0.714 -4.614 1.00 61.31 N ATOM 625 CA LEU A 43 8.635 0.949 -4.586 1.00 3.30 C ATOM 626 C LEU A 43 9.368 -0.067 -3.678 1.00 60.41 C ATOM 627 O LEU A 43 10.209 -0.836 -4.143 1.00 12.01 O ATOM 628 CB LEU A 43 8.920 2.401 -4.107 1.00 54.42 C ATOM 629 CG LEU A 43 8.378 3.553 -5.008 1.00 1.33 C ATOM 630 CD1 LEU A 43 8.642 4.939 -4.377 1.00 32.52 C ATOM 631 CD2 LEU A 43 8.959 3.468 -6.432 1.00 14.34 C ATOM 0 H LEU A 43 6.653 1.396 -4.074 1.00 61.31 H new ATOM 0 HA LEU A 43 9.016 0.814 -5.598 1.00 3.30 H new ATOM 0 HB2 LEU A 43 8.496 2.520 -3.110 1.00 54.42 H new ATOM 0 HB3 LEU A 43 9.999 2.522 -4.011 1.00 54.42 H new ATOM 0 HG LEU A 43 7.298 3.429 -5.082 1.00 1.33 H new ATOM 0 HD11 LEU A 43 8.251 5.717 -5.032 1.00 32.52 H new ATOM 0 HD12 LEU A 43 8.147 4.998 -3.408 1.00 32.52 H new ATOM 0 HD13 LEU A 43 9.715 5.081 -4.245 1.00 32.52 H new ATOM 0 HD21 LEU A 43 8.563 4.284 -7.036 1.00 14.34 H new ATOM 0 HD22 LEU A 43 10.045 3.544 -6.387 1.00 14.34 H new ATOM 0 HD23 LEU A 43 8.681 2.515 -6.882 1.00 14.34 H new ATOM 643 N HIS A 44 9.009 -0.087 -2.382 1.00 14.43 N ATOM 644 CA HIS A 44 9.847 -0.701 -1.320 1.00 0.20 C ATOM 645 C HIS A 44 9.189 -1.937 -0.677 1.00 65.32 C ATOM 646 O HIS A 44 9.771 -2.534 0.240 1.00 44.34 O ATOM 647 CB HIS A 44 10.184 0.375 -0.245 1.00 45.00 C ATOM 648 CG HIS A 44 10.878 1.585 -0.820 1.00 11.13 C ATOM 649 ND1 HIS A 44 12.104 1.511 -1.444 1.00 41.22 N ATOM 650 CD2 HIS A 44 10.489 2.881 -0.926 1.00 42.31 C ATOM 651 CE1 HIS A 44 12.430 2.694 -1.919 1.00 1.42 C ATOM 652 NE2 HIS A 44 11.470 3.546 -1.617 1.00 11.04 N ATOM 0 H HIS A 44 8.138 0.317 -2.037 1.00 14.43 H new ATOM 0 HA HIS A 44 10.765 -1.059 -1.785 1.00 0.20 H new ATOM 0 HB2 HIS A 44 9.264 0.690 0.247 1.00 45.00 H new ATOM 0 HB3 HIS A 44 10.818 -0.071 0.521 1.00 45.00 H new ATOM 0 HD2 HIS A 44 9.576 3.309 -0.538 1.00 42.31 H new ATOM 0 HE1 HIS A 44 13.332 2.928 -2.465 1.00 1.42 H new ATOM 0 HE2 HIS A 44 11.459 4.537 -1.858 1.00 11.04 H new ATOM 661 N GLY A 45 7.985 -2.321 -1.146 1.00 21.51 N ATOM 662 CA GLY A 45 7.286 -3.526 -0.647 1.00 54.43 C ATOM 663 C GLY A 45 6.436 -3.260 0.598 1.00 62.33 C ATOM 664 O GLY A 45 5.332 -3.795 0.738 1.00 22.32 O ATOM 0 H GLY A 45 7.475 -1.815 -1.870 1.00 21.51 H new ATOM 0 HA2 GLY A 45 6.647 -3.921 -1.437 1.00 54.43 H new ATOM 0 HA3 GLY A 45 8.022 -4.296 -0.418 1.00 54.43 H new ATOM 668 N VAL A 46 6.979 -2.448 1.513 1.00 35.44 N ATOM 669 CA VAL A 46 6.301 -2.022 2.751 1.00 33.25 C ATOM 670 C VAL A 46 5.495 -0.715 2.501 1.00 52.12 C ATOM 671 O VAL A 46 5.812 0.015 1.557 1.00 63.24 O ATOM 672 CB VAL A 46 7.368 -1.816 3.895 1.00 15.12 C ATOM 673 CG1 VAL A 46 8.112 -3.140 4.194 1.00 72.11 C ATOM 674 CG2 VAL A 46 8.372 -0.686 3.547 1.00 24.31 C ATOM 0 H VAL A 46 7.917 -2.060 1.416 1.00 35.44 H new ATOM 0 HA VAL A 46 5.600 -2.796 3.063 1.00 33.25 H new ATOM 0 HB VAL A 46 6.831 -1.510 4.793 1.00 15.12 H new ATOM 0 HG11 VAL A 46 8.843 -2.976 4.986 1.00 72.11 H new ATOM 0 HG12 VAL A 46 7.395 -3.896 4.513 1.00 72.11 H new ATOM 0 HG13 VAL A 46 8.623 -3.482 3.294 1.00 72.11 H new ATOM 0 HG21 VAL A 46 9.090 -0.575 4.359 1.00 24.31 H new ATOM 0 HG22 VAL A 46 8.900 -0.939 2.628 1.00 24.31 H new ATOM 0 HG23 VAL A 46 7.832 0.251 3.409 1.00 24.31 H new ATOM 684 N PRO A 47 4.442 -0.395 3.331 1.00 23.00 N ATOM 685 CA PRO A 47 3.634 0.837 3.154 1.00 13.22 C ATOM 686 C PRO A 47 4.365 2.084 3.698 1.00 70.32 C ATOM 687 O PRO A 47 5.513 1.987 4.159 1.00 33.23 O ATOM 688 CB PRO A 47 2.351 0.518 3.962 1.00 41.14 C ATOM 689 CG PRO A 47 2.831 -0.356 5.085 1.00 1.21 C ATOM 690 CD PRO A 47 3.965 -1.190 4.505 1.00 54.43 C ATOM 0 HA PRO A 47 3.434 1.078 2.110 1.00 13.22 H new ATOM 0 HB2 PRO A 47 1.881 1.427 4.338 1.00 41.14 H new ATOM 0 HB3 PRO A 47 1.610 0.006 3.348 1.00 41.14 H new ATOM 0 HG2 PRO A 47 3.177 0.244 5.927 1.00 1.21 H new ATOM 0 HG3 PRO A 47 2.028 -0.992 5.456 1.00 1.21 H new ATOM 0 HD2 PRO A 47 4.761 -1.341 5.234 1.00 54.43 H new ATOM 0 HD3 PRO A 47 3.618 -2.178 4.202 1.00 54.43 H new ATOM 698 N ARG A 48 3.689 3.251 3.644 1.00 33.50 N ATOM 699 CA ARG A 48 4.262 4.521 4.124 1.00 43.21 C ATOM 700 C ARG A 48 4.517 4.490 5.651 1.00 54.12 C ATOM 701 O ARG A 48 3.579 4.260 6.429 1.00 75.31 O ATOM 702 CB ARG A 48 3.373 5.741 3.730 1.00 11.14 C ATOM 703 CG ARG A 48 3.598 6.229 2.282 1.00 71.34 C ATOM 704 CD ARG A 48 2.921 7.569 1.983 1.00 35.24 C ATOM 705 NE ARG A 48 3.108 8.005 0.589 1.00 11.12 N ATOM 706 CZ ARG A 48 2.853 9.243 0.128 1.00 30.10 C ATOM 707 NH1 ARG A 48 2.390 10.197 0.940 1.00 51.05 N ATOM 708 NH2 ARG A 48 3.059 9.518 -1.155 1.00 34.13 N ATOM 0 H ARG A 48 2.743 3.337 3.271 1.00 33.50 H new ATOM 0 HA ARG A 48 5.226 4.642 3.629 1.00 43.21 H new ATOM 0 HB2 ARG A 48 2.324 5.471 3.855 1.00 11.14 H new ATOM 0 HB3 ARG A 48 3.574 6.563 4.417 1.00 11.14 H new ATOM 0 HG2 ARG A 48 4.669 6.322 2.099 1.00 71.34 H new ATOM 0 HG3 ARG A 48 3.221 5.477 1.590 1.00 71.34 H new ATOM 0 HD2 ARG A 48 1.855 7.487 2.193 1.00 35.24 H new ATOM 0 HD3 ARG A 48 3.320 8.330 2.653 1.00 35.24 H new ATOM 0 HE ARG A 48 3.457 7.316 -0.078 1.00 11.12 H new ATOM 0 HH11 ARG A 48 2.225 9.992 1.925 1.00 51.05 H new ATOM 0 HH12 ARG A 48 2.202 11.131 0.575 1.00 51.05 H new ATOM 0 HH21 ARG A 48 3.408 8.793 -1.782 1.00 34.13 H new ATOM 0 HH22 ARG A 48 2.868 10.454 -1.513 1.00 34.13 H new ATOM 722 N PRO A 49 5.805 4.696 6.087 1.00 41.30 N ATOM 723 CA PRO A 49 6.183 4.738 7.513 1.00 32.32 C ATOM 724 C PRO A 49 5.639 6.016 8.183 1.00 61.22 C ATOM 725 O PRO A 49 6.213 7.103 8.028 1.00 64.20 O ATOM 726 CB PRO A 49 7.747 4.713 7.506 1.00 34.11 C ATOM 727 CG PRO A 49 8.166 4.533 6.069 1.00 14.53 C ATOM 728 CD PRO A 49 6.980 4.929 5.216 1.00 44.22 C ATOM 0 HA PRO A 49 5.768 3.906 8.082 1.00 32.32 H new ATOM 0 HB2 PRO A 49 8.152 5.639 7.915 1.00 34.11 H new ATOM 0 HB3 PRO A 49 8.125 3.899 8.125 1.00 34.11 H new ATOM 0 HG2 PRO A 49 9.032 5.153 5.838 1.00 14.53 H new ATOM 0 HG3 PRO A 49 8.453 3.499 5.876 1.00 14.53 H new ATOM 0 HD2 PRO A 49 7.044 5.972 4.906 1.00 44.22 H new ATOM 0 HD3 PRO A 49 6.926 4.329 4.307 1.00 44.22 H new ATOM 736 N LEU A 50 4.507 5.880 8.879 1.00 41.44 N ATOM 737 CA LEU A 50 3.824 7.012 9.528 1.00 21.21 C ATOM 738 C LEU A 50 4.342 7.229 10.956 1.00 21.13 C ATOM 739 O LEU A 50 4.854 6.300 11.596 1.00 52.21 O ATOM 740 CB LEU A 50 2.295 6.766 9.562 1.00 61.42 C ATOM 741 CG LEU A 50 1.598 6.591 8.185 1.00 12.44 C ATOM 742 CD1 LEU A 50 0.094 6.376 8.369 1.00 33.44 C ATOM 743 CD2 LEU A 50 1.879 7.786 7.250 1.00 3.43 C ATOM 0 H LEU A 50 4.036 4.985 9.011 1.00 41.44 H new ATOM 0 HA LEU A 50 4.036 7.908 8.944 1.00 21.21 H new ATOM 0 HB2 LEU A 50 2.105 5.874 10.158 1.00 61.42 H new ATOM 0 HB3 LEU A 50 1.825 7.602 10.080 1.00 61.42 H new ATOM 0 HG LEU A 50 2.016 5.704 7.709 1.00 12.44 H new ATOM 0 HD11 LEU A 50 -0.378 6.255 7.394 1.00 33.44 H new ATOM 0 HD12 LEU A 50 -0.075 5.481 8.967 1.00 33.44 H new ATOM 0 HD13 LEU A 50 -0.337 7.239 8.877 1.00 33.44 H new ATOM 0 HD21 LEU A 50 1.375 7.628 6.296 1.00 3.43 H new ATOM 0 HD22 LEU A 50 1.508 8.702 7.709 1.00 3.43 H new ATOM 0 HD23 LEU A 50 2.953 7.873 7.083 1.00 3.43 H new