USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 368 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 6 CYS SG : rot -104:sc= -1.61 USER MOD Set 1.2: A 9 CYS SG : rot 129:sc= 0.467 USER MOD Set 1.3: A 43 CYS SG : rot 41:sc= 0.161 USER MOD Set 1.4: A 44 CYS SG : rot 180:sc= 0.0621 USER MOD Single : A 8 SER OG : rot 69:sc= 0.233 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0167 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 20 TYR OH : rot -166:sc= 0.0029 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl 162:sc= -2.62! (180deg=-4.18!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -2.86! C(o=-2.9!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.202 6.250 7.494 1.00 0.00 N ATOM 92 CA CYS A 6 0.726 6.182 6.137 1.00 0.00 C ATOM 93 C CYS A 6 -0.405 5.886 5.160 1.00 0.00 C ATOM 94 O CYS A 6 -1.559 6.175 5.455 1.00 0.00 O ATOM 95 CB CYS A 6 1.830 5.121 6.063 1.00 0.00 C ATOM 96 SG CYS A 6 3.256 5.484 7.112 1.00 0.00 S ATOM 0 HA CYS A 6 1.163 7.142 5.860 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.414 4.156 6.351 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.164 5.028 5.030 1.00 0.00 H new ATOM 0 HG CYS A 6 4.241 5.905 6.375 1.00 0.00 H new ATOM 101 N LEU A 7 -0.063 5.330 4.000 1.00 0.00 N ATOM 102 CA LEU A 7 -1.035 5.024 2.950 1.00 0.00 C ATOM 103 C LEU A 7 -1.296 6.260 2.104 1.00 0.00 C ATOM 104 O LEU A 7 -2.408 6.485 1.624 1.00 0.00 O ATOM 105 CB LEU A 7 -2.346 4.483 3.538 1.00 0.00 C ATOM 106 CG LEU A 7 -2.235 3.292 4.515 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.839 2.678 4.530 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.624 3.726 5.916 1.00 0.00 C ATOM 0 H LEU A 7 0.896 5.078 3.760 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.614 4.244 2.316 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.848 5.300 4.055 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.991 4.185 2.711 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.924 2.524 4.162 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.815 1.845 5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.589 2.318 3.532 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.113 3.432 4.836 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.542 2.878 6.596 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.959 4.523 6.248 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.652 4.090 5.912 1.00 0.00 H new ATOM 120 N SER A 8 -0.248 7.056 1.929 1.00 0.00 N ATOM 121 CA SER A 8 -0.316 8.284 1.147 1.00 0.00 C ATOM 122 C SER A 8 0.960 9.095 1.342 1.00 0.00 C ATOM 123 O SER A 8 1.810 9.158 0.455 1.00 0.00 O ATOM 124 CB SER A 8 -1.536 9.113 1.552 1.00 0.00 C ATOM 125 OG SER A 8 -2.534 9.078 0.547 1.00 0.00 O ATOM 0 H SER A 8 0.673 6.868 2.325 1.00 0.00 H new ATOM 0 HA SER A 8 -0.414 8.022 0.094 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.944 8.731 2.488 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.234 10.145 1.733 1.00 0.00 H new ATOM 0 HG SER A 8 -2.921 8.179 0.502 1.00 0.00 H new ATOM 131 N CYS A 9 1.099 9.692 2.523 1.00 0.00 N ATOM 132 CA CYS A 9 2.288 10.471 2.860 1.00 0.00 C ATOM 133 C CYS A 9 2.660 11.435 1.737 1.00 0.00 C ATOM 134 O CYS A 9 3.824 11.806 1.586 1.00 0.00 O ATOM 135 CB CYS A 9 3.462 9.533 3.144 1.00 0.00 C ATOM 136 SG CYS A 9 3.438 8.792 4.795 1.00 0.00 S ATOM 0 H CYS A 9 0.400 9.651 3.265 1.00 0.00 H new ATOM 0 HA CYS A 9 2.063 11.058 3.750 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.464 8.736 2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.393 10.086 3.020 1.00 0.00 H new ATOM 0 HG CYS A 9 3.583 7.504 4.695 1.00 0.00 H new ATOM 141 N GLY A 10 1.666 11.845 0.962 1.00 0.00 N ATOM 142 CA GLY A 10 1.913 12.743 -0.151 1.00 0.00 C ATOM 143 C GLY A 10 1.625 12.087 -1.484 1.00 0.00 C ATOM 144 O GLY A 10 1.413 12.767 -2.489 1.00 0.00 O ATOM 0 H GLY A 10 0.691 11.572 1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.293 13.633 -0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.951 13.074 -0.127 1.00 0.00 H new ATOM 148 N LYS A 11 1.620 10.759 -1.491 1.00 0.00 N ATOM 149 CA LYS A 11 1.383 9.997 -2.707 1.00 0.00 C ATOM 150 C LYS A 11 0.277 8.966 -2.494 1.00 0.00 C ATOM 151 O LYS A 11 0.503 7.921 -1.883 1.00 0.00 O ATOM 152 CB LYS A 11 2.673 9.298 -3.126 1.00 0.00 C ATOM 153 CG LYS A 11 3.322 9.907 -4.353 1.00 0.00 C ATOM 154 CD LYS A 11 3.823 11.306 -4.055 1.00 0.00 C ATOM 155 CE LYS A 11 3.604 12.243 -5.231 1.00 0.00 C ATOM 156 NZ LYS A 11 4.727 13.208 -5.388 1.00 0.00 N ATOM 0 H LYS A 11 1.779 10.187 -0.662 1.00 0.00 H new ATOM 0 HA LYS A 11 1.064 10.681 -3.494 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.380 9.331 -2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.460 8.247 -3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.151 9.280 -4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.604 9.939 -5.172 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.309 11.697 -3.177 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.885 11.268 -3.812 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.496 11.659 -6.145 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.672 12.790 -5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.540 13.829 -6.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.814 13.783 -4.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.613 12.687 -5.548 1.00 0.00 H new ATOM 170 N PRO A 12 -0.943 9.250 -2.983 1.00 0.00 N ATOM 171 CA PRO A 12 -2.082 8.341 -2.831 1.00 0.00 C ATOM 172 C PRO A 12 -1.736 6.908 -3.222 1.00 0.00 C ATOM 173 O PRO A 12 -1.106 6.669 -4.253 1.00 0.00 O ATOM 174 CB PRO A 12 -3.124 8.920 -3.787 1.00 0.00 C ATOM 175 CG PRO A 12 -2.802 10.374 -3.853 1.00 0.00 C ATOM 176 CD PRO A 12 -1.306 10.475 -3.721 1.00 0.00 C ATOM 0 HA PRO A 12 -2.420 8.278 -1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.062 8.455 -4.771 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.136 8.754 -3.419 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.140 10.806 -4.795 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.302 10.921 -3.054 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.819 10.516 -4.695 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.010 11.373 -3.179 1.00 0.00 H new ATOM 184 N VAL A 13 -2.153 5.958 -2.392 1.00 0.00 N ATOM 185 CA VAL A 13 -1.874 4.549 -2.640 1.00 0.00 C ATOM 186 C VAL A 13 -3.155 3.771 -2.948 1.00 0.00 C ATOM 187 O VAL A 13 -3.109 2.702 -3.556 1.00 0.00 O ATOM 188 CB VAL A 13 -1.160 3.906 -1.436 1.00 0.00 C ATOM 189 CG1 VAL A 13 0.097 4.687 -1.089 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.091 3.830 -0.235 1.00 0.00 C ATOM 0 H VAL A 13 -2.686 6.139 -1.541 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.219 4.502 -3.510 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.874 2.890 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.591 4.221 -0.236 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.773 4.687 -1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.170 5.713 -0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.566 3.373 0.604 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.411 4.835 0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.964 3.228 -0.489 1.00 0.00 H new ATOM 200 N SER A 14 -4.294 4.318 -2.531 1.00 0.00 N ATOM 201 CA SER A 14 -5.581 3.673 -2.767 1.00 0.00 C ATOM 202 C SER A 14 -5.807 3.435 -4.256 1.00 0.00 C ATOM 203 O SER A 14 -6.363 2.411 -4.653 1.00 0.00 O ATOM 204 CB SER A 14 -6.714 4.530 -2.199 1.00 0.00 C ATOM 205 OG SER A 14 -6.358 5.082 -0.944 1.00 0.00 O ATOM 0 H SER A 14 -4.351 5.204 -2.029 1.00 0.00 H new ATOM 0 HA SER A 14 -5.574 2.708 -2.261 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.952 5.332 -2.898 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.613 3.924 -2.091 1.00 0.00 H new ATOM 0 HG SER A 14 -7.099 5.626 -0.604 1.00 0.00 H new ATOM 211 N ALA A 15 -5.375 4.387 -5.075 1.00 0.00 N ATOM 212 CA ALA A 15 -5.532 4.278 -6.521 1.00 0.00 C ATOM 213 C ALA A 15 -4.653 3.166 -7.084 1.00 0.00 C ATOM 214 O ALA A 15 -5.061 2.438 -7.990 1.00 0.00 O ATOM 215 CB ALA A 15 -5.204 5.604 -7.190 1.00 0.00 C ATOM 0 H ALA A 15 -4.914 5.242 -4.763 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.571 4.027 -6.732 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.326 5.507 -8.269 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.877 6.376 -6.817 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.174 5.880 -6.964 1.00 0.00 H new ATOM 221 N TYR A 16 -3.449 3.036 -6.537 1.00 0.00 N ATOM 222 CA TYR A 16 -2.513 2.015 -6.980 1.00 0.00 C ATOM 223 C TYR A 16 -2.795 0.678 -6.302 1.00 0.00 C ATOM 224 O TYR A 16 -2.423 -0.380 -6.812 1.00 0.00 O ATOM 225 CB TYR A 16 -1.084 2.457 -6.681 1.00 0.00 C ATOM 226 CG TYR A 16 -0.472 3.308 -7.769 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.131 2.724 -8.876 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.497 4.696 -7.691 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.696 3.498 -9.873 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.064 5.476 -8.685 1.00 0.00 C ATOM 231 CZ TYR A 16 0.658 4.873 -9.773 1.00 0.00 C ATOM 232 OH TYR A 16 1.217 5.647 -10.764 1.00 0.00 O ATOM 0 H TYR A 16 -3.100 3.628 -5.784 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.636 1.884 -8.055 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.074 3.016 -5.746 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.464 1.573 -6.531 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.159 1.648 -8.959 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.962 5.172 -6.840 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.164 3.028 -10.725 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.037 6.553 -8.609 1.00 0.00 H new ATOM 0 HH TYR A 16 1.104 6.595 -10.542 1.00 0.00 H new ATOM 242 N PHE A 17 -3.469 0.730 -5.153 1.00 0.00 N ATOM 243 CA PHE A 17 -3.813 -0.481 -4.406 1.00 0.00 C ATOM 244 C PHE A 17 -4.316 -1.580 -5.338 1.00 0.00 C ATOM 245 O PHE A 17 -4.132 -2.768 -5.070 1.00 0.00 O ATOM 246 CB PHE A 17 -4.876 -0.167 -3.346 1.00 0.00 C ATOM 247 CG PHE A 17 -4.316 0.229 -2.003 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.988 0.612 -1.865 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.124 0.222 -0.877 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.480 0.970 -0.631 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.621 0.585 0.359 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.300 0.960 0.481 1.00 0.00 C ATOM 0 H PHE A 17 -3.788 1.596 -4.719 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.909 -0.839 -3.913 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.511 0.639 -3.713 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.513 -1.042 -3.217 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.345 0.630 -2.732 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.160 -0.071 -0.966 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.443 1.257 -0.536 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.262 0.575 1.228 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.906 1.246 1.445 1.00 0.00 H new ATOM 262 N ASN A 18 -4.934 -1.173 -6.442 1.00 0.00 N ATOM 263 CA ASN A 18 -5.436 -2.120 -7.428 1.00 0.00 C ATOM 264 C ASN A 18 -4.290 -2.950 -7.995 1.00 0.00 C ATOM 265 O ASN A 18 -4.406 -4.166 -8.148 1.00 0.00 O ATOM 266 CB ASN A 18 -6.154 -1.381 -8.559 1.00 0.00 C ATOM 267 CG ASN A 18 -7.349 -0.591 -8.065 1.00 0.00 C ATOM 268 OD1 ASN A 18 -7.950 -0.926 -7.044 1.00 0.00 O ATOM 269 ND2 ASN A 18 -7.701 0.465 -8.789 1.00 0.00 N ATOM 0 H ASN A 18 -5.099 -0.194 -6.675 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.145 -2.786 -6.937 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.453 -0.706 -9.051 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.482 -2.101 -9.309 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.498 1.035 -8.506 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.174 0.706 -9.629 1.00 0.00 H new ATOM 276 N GLU A 19 -3.180 -2.282 -8.294 1.00 0.00 N ATOM 277 CA GLU A 19 -2.000 -2.956 -8.819 1.00 0.00 C ATOM 278 C GLU A 19 -1.533 -4.035 -7.850 1.00 0.00 C ATOM 279 O GLU A 19 -1.324 -5.184 -8.237 1.00 0.00 O ATOM 280 CB GLU A 19 -0.876 -1.945 -9.063 1.00 0.00 C ATOM 281 CG GLU A 19 -0.002 -2.285 -10.258 1.00 0.00 C ATOM 282 CD GLU A 19 -0.596 -1.810 -11.569 1.00 0.00 C ATOM 283 OE1 GLU A 19 -0.824 -0.589 -11.709 1.00 0.00 O ATOM 284 OE2 GLU A 19 -0.835 -2.657 -12.455 1.00 0.00 O ATOM 0 H GLU A 19 -3.074 -1.274 -8.181 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.261 -3.426 -9.767 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.313 -0.957 -9.212 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.252 -1.886 -8.172 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.981 -1.834 -10.124 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.146 -3.364 -10.300 1.00 0.00 H new ATOM 291 N TYR A 20 -1.390 -3.656 -6.586 1.00 0.00 N ATOM 292 CA TYR A 20 -0.984 -4.595 -5.547 1.00 0.00 C ATOM 293 C TYR A 20 -1.924 -5.794 -5.520 1.00 0.00 C ATOM 294 O TYR A 20 -1.487 -6.944 -5.493 1.00 0.00 O ATOM 295 CB TYR A 20 -0.979 -3.898 -4.186 1.00 0.00 C ATOM 296 CG TYR A 20 -0.824 -4.838 -3.011 1.00 0.00 C ATOM 297 CD1 TYR A 20 -1.906 -5.563 -2.529 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.405 -5.000 -2.389 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.766 -6.423 -1.456 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.552 -5.852 -1.311 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.534 -6.569 -0.856 1.00 0.00 C ATOM 302 OH TYR A 20 -0.391 -7.420 0.216 1.00 0.00 O ATOM 0 H TYR A 20 -1.549 -2.704 -6.255 1.00 0.00 H new ATOM 0 HA TYR A 20 0.023 -4.948 -5.767 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.167 -3.171 -4.165 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.909 -3.341 -4.072 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.872 -5.453 -3.000 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.261 -4.451 -2.753 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.617 -6.977 -1.090 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.512 -5.956 -0.828 1.00 0.00 H new ATOM 0 HH TYR A 20 0.466 -7.247 0.659 1.00 0.00 H new ATOM 312 N GLN A 21 -3.220 -5.508 -5.531 1.00 0.00 N ATOM 313 CA GLN A 21 -4.233 -6.555 -5.508 1.00 0.00 C ATOM 314 C GLN A 21 -4.005 -7.559 -6.634 1.00 0.00 C ATOM 315 O GLN A 21 -3.795 -8.745 -6.385 1.00 0.00 O ATOM 316 CB GLN A 21 -5.631 -5.945 -5.631 1.00 0.00 C ATOM 317 CG GLN A 21 -6.747 -6.974 -5.612 1.00 0.00 C ATOM 318 CD GLN A 21 -8.049 -6.413 -5.077 1.00 0.00 C ATOM 319 OE1 GLN A 21 -8.928 -6.016 -5.843 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.180 -6.379 -3.757 1.00 0.00 N ATOM 0 H GLN A 21 -3.594 -4.559 -5.556 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.154 -7.079 -4.556 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.784 -5.240 -4.814 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.689 -5.375 -6.558 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.906 -7.350 -6.622 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.443 -7.823 -5.000 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.425 -6.719 -3.161 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.035 -6.013 -3.339 1.00 0.00 H new ATOM 329 N ARG A 22 -4.042 -7.073 -7.871 1.00 0.00 N ATOM 330 CA ARG A 22 -3.836 -7.927 -9.038 1.00 0.00 C ATOM 331 C ARG A 22 -2.606 -8.810 -8.859 1.00 0.00 C ATOM 332 O ARG A 22 -2.686 -10.034 -8.962 1.00 0.00 O ATOM 333 CB ARG A 22 -3.673 -7.072 -10.296 1.00 0.00 C ATOM 334 CG ARG A 22 -4.991 -6.610 -10.894 1.00 0.00 C ATOM 335 CD ARG A 22 -5.169 -7.122 -12.315 1.00 0.00 C ATOM 336 NE ARG A 22 -6.039 -6.254 -13.105 1.00 0.00 N ATOM 337 CZ ARG A 22 -6.353 -6.488 -14.377 1.00 0.00 C ATOM 338 NH1 ARG A 22 -5.869 -7.554 -14.996 1.00 0.00 N ATOM 339 NH2 ARG A 22 -7.152 -5.653 -15.029 1.00 0.00 N ATOM 0 H ARG A 22 -4.213 -6.092 -8.092 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.712 -8.567 -9.145 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.067 -6.198 -10.055 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.125 -7.644 -11.045 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.816 -6.961 -10.274 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.031 -5.521 -10.891 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.195 -7.196 -12.798 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.588 -8.128 -12.288 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.427 -5.424 -12.657 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.254 -8.198 -14.498 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.111 -7.731 -15.971 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.526 -4.831 -14.555 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.392 -5.833 -16.004 1.00 0.00 H new ATOM 353 N ARG A 23 -1.469 -8.178 -8.597 1.00 0.00 N ATOM 354 CA ARG A 23 -0.220 -8.902 -8.410 1.00 0.00 C ATOM 355 C ARG A 23 -0.350 -9.957 -7.317 1.00 0.00 C ATOM 356 O ARG A 23 -0.287 -11.156 -7.587 1.00 0.00 O ATOM 357 CB ARG A 23 0.906 -7.942 -8.085 1.00 0.00 C ATOM 358 CG ARG A 23 1.875 -7.803 -9.237 1.00 0.00 C ATOM 359 CD ARG A 23 1.476 -6.664 -10.157 1.00 0.00 C ATOM 360 NE ARG A 23 2.166 -6.728 -11.441 1.00 0.00 N ATOM 361 CZ ARG A 23 1.783 -7.510 -12.445 1.00 0.00 C ATOM 362 NH1 ARG A 23 0.722 -8.293 -12.311 1.00 0.00 N ATOM 363 NH2 ARG A 23 2.463 -7.511 -13.584 1.00 0.00 N ATOM 0 H ARG A 23 -1.387 -7.165 -8.509 1.00 0.00 H new ATOM 0 HA ARG A 23 0.013 -9.413 -9.344 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.491 -6.965 -7.839 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.439 -8.293 -7.202 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.879 -7.627 -8.851 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.909 -8.735 -9.801 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.399 -6.693 -10.323 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.699 -5.713 -9.673 1.00 0.00 H new ATOM 0 HE ARG A 23 2.988 -6.140 -11.576 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.198 -8.296 -11.436 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.430 -8.892 -13.083 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.281 -6.911 -13.690 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.168 -8.112 -14.354 1.00 0.00 H new ATOM 377 N VAL A 24 -0.538 -9.503 -6.081 1.00 0.00 N ATOM 378 CA VAL A 24 -0.684 -10.411 -4.950 1.00 0.00 C ATOM 379 C VAL A 24 -1.731 -11.480 -5.241 1.00 0.00 C ATOM 380 O VAL A 24 -1.682 -12.580 -4.692 1.00 0.00 O ATOM 381 CB VAL A 24 -1.082 -9.658 -3.667 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.127 -10.609 -2.482 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.121 -8.509 -3.403 1.00 0.00 C ATOM 0 H VAL A 24 -0.593 -8.514 -5.839 1.00 0.00 H new ATOM 0 HA VAL A 24 0.287 -10.883 -4.797 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.080 -9.242 -3.806 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.410 -10.059 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.859 -11.394 -2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.144 -11.057 -2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.418 -7.988 -2.493 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.890 -8.900 -3.284 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.145 -7.814 -4.243 1.00 0.00 H new ATOM 393 N ALA A 25 -2.674 -11.148 -6.117 1.00 0.00 N ATOM 394 CA ALA A 25 -3.733 -12.077 -6.491 1.00 0.00 C ATOM 395 C ALA A 25 -3.172 -13.267 -7.260 1.00 0.00 C ATOM 396 O ALA A 25 -3.311 -14.415 -6.836 1.00 0.00 O ATOM 397 CB ALA A 25 -4.791 -11.362 -7.317 1.00 0.00 C ATOM 0 H ALA A 25 -2.726 -10.241 -6.581 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.194 -12.454 -5.578 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.577 -12.066 -7.590 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.220 -10.548 -6.733 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.335 -10.958 -8.221 1.00 0.00 H new ATOM 403 N ASP A 26 -2.538 -12.986 -8.395 1.00 0.00 N ATOM 404 CA ASP A 26 -1.955 -14.033 -9.224 1.00 0.00 C ATOM 405 C ASP A 26 -0.823 -14.740 -8.488 1.00 0.00 C ATOM 406 O ASP A 26 -0.570 -15.926 -8.708 1.00 0.00 O ATOM 407 CB ASP A 26 -1.434 -13.442 -10.536 1.00 0.00 C ATOM 408 CG ASP A 26 -2.063 -14.091 -11.754 1.00 0.00 C ATOM 409 OD1 ASP A 26 -2.478 -15.265 -11.653 1.00 0.00 O ATOM 410 OD2 ASP A 26 -2.142 -13.425 -12.807 1.00 0.00 O ATOM 0 H ASP A 26 -2.416 -12.042 -8.760 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.733 -14.763 -9.446 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.636 -12.371 -10.554 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.352 -13.564 -10.581 1.00 0.00 H new ATOM 415 N GLY A 27 -0.145 -14.006 -7.612 1.00 0.00 N ATOM 416 CA GLY A 27 0.953 -14.579 -6.856 1.00 0.00 C ATOM 417 C GLY A 27 2.273 -13.890 -7.142 1.00 0.00 C ATOM 418 O GLY A 27 3.328 -14.523 -7.121 1.00 0.00 O ATOM 0 H GLY A 27 -0.336 -13.024 -7.412 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.733 -14.509 -5.791 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.040 -15.639 -7.094 1.00 0.00 H new ATOM 422 N GLU A 28 2.215 -12.589 -7.408 1.00 0.00 N ATOM 423 CA GLU A 28 3.413 -11.817 -7.702 1.00 0.00 C ATOM 424 C GLU A 28 3.972 -11.172 -6.439 1.00 0.00 C ATOM 425 O GLU A 28 3.255 -10.980 -5.458 1.00 0.00 O ATOM 426 CB GLU A 28 3.103 -10.738 -8.739 1.00 0.00 C ATOM 427 CG GLU A 28 2.297 -11.246 -9.922 1.00 0.00 C ATOM 428 CD GLU A 28 2.662 -10.551 -11.218 1.00 0.00 C ATOM 429 OE1 GLU A 28 3.587 -9.711 -11.201 1.00 0.00 O ATOM 430 OE2 GLU A 28 2.025 -10.847 -12.251 1.00 0.00 O ATOM 0 H GLU A 28 1.350 -12.049 -7.426 1.00 0.00 H new ATOM 0 HA GLU A 28 4.164 -12.498 -8.103 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.554 -9.929 -8.257 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.040 -10.315 -9.103 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.457 -12.319 -10.032 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.235 -11.101 -9.723 1.00 0.00 H new ATOM 437 N ASP A 29 5.256 -10.833 -6.476 1.00 0.00 N ATOM 438 CA ASP A 29 5.907 -10.193 -5.342 1.00 0.00 C ATOM 439 C ASP A 29 5.343 -8.790 -5.125 1.00 0.00 C ATOM 440 O ASP A 29 5.534 -7.906 -5.961 1.00 0.00 O ATOM 441 CB ASP A 29 7.417 -10.116 -5.576 1.00 0.00 C ATOM 442 CG ASP A 29 8.211 -10.762 -4.459 1.00 0.00 C ATOM 443 OD1 ASP A 29 7.813 -10.612 -3.284 1.00 0.00 O ATOM 444 OD2 ASP A 29 9.232 -11.416 -4.757 1.00 0.00 O ATOM 0 H ASP A 29 5.865 -10.991 -7.279 1.00 0.00 H new ATOM 0 HA ASP A 29 5.715 -10.790 -4.451 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.660 -10.604 -6.520 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.714 -9.072 -5.671 1.00 0.00 H new ATOM 449 N PRO A 30 4.622 -8.564 -4.012 1.00 0.00 N ATOM 450 CA PRO A 30 4.041 -7.254 -3.711 1.00 0.00 C ATOM 451 C PRO A 30 5.099 -6.161 -3.664 1.00 0.00 C ATOM 452 O PRO A 30 4.898 -5.065 -4.183 1.00 0.00 O ATOM 453 CB PRO A 30 3.399 -7.436 -2.334 1.00 0.00 C ATOM 454 CG PRO A 30 3.233 -8.908 -2.169 1.00 0.00 C ATOM 455 CD PRO A 30 4.343 -9.549 -2.954 1.00 0.00 C ATOM 0 HA PRO A 30 3.331 -6.942 -4.477 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.030 -7.021 -1.548 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.439 -6.923 -2.277 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.288 -9.190 -1.117 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.259 -9.233 -2.536 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.220 -9.733 -2.334 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.039 -10.510 -3.369 1.00 0.00 H new ATOM 463 N LYS A 31 6.238 -6.474 -3.050 1.00 0.00 N ATOM 464 CA LYS A 31 7.339 -5.524 -2.956 1.00 0.00 C ATOM 465 C LYS A 31 7.645 -4.934 -4.327 1.00 0.00 C ATOM 466 O LYS A 31 7.920 -3.741 -4.456 1.00 0.00 O ATOM 467 CB LYS A 31 8.578 -6.204 -2.377 1.00 0.00 C ATOM 468 CG LYS A 31 9.000 -5.646 -1.028 1.00 0.00 C ATOM 469 CD LYS A 31 10.155 -4.666 -1.165 1.00 0.00 C ATOM 470 CE LYS A 31 11.455 -5.264 -0.654 1.00 0.00 C ATOM 471 NZ LYS A 31 12.394 -5.589 -1.763 1.00 0.00 N ATOM 0 H LYS A 31 6.420 -7.377 -2.612 1.00 0.00 H new ATOM 0 HA LYS A 31 7.046 -4.714 -2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.383 -7.272 -2.275 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.404 -6.097 -3.080 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.152 -5.147 -0.559 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.292 -6.464 -0.370 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.270 -4.382 -2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.929 -3.755 -0.610 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.932 -4.563 0.031 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.239 -6.168 -0.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.268 -5.994 -1.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.950 -6.278 -2.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.621 -4.722 -2.291 1.00 0.00 H new ATOM 485 N ASP A 32 7.554 -5.772 -5.355 1.00 0.00 N ATOM 486 CA ASP A 32 7.744 -5.314 -6.721 1.00 0.00 C ATOM 487 C ASP A 32 6.638 -4.334 -7.078 1.00 0.00 C ATOM 488 O ASP A 32 6.881 -3.284 -7.676 1.00 0.00 O ATOM 489 CB ASP A 32 7.732 -6.496 -7.693 1.00 0.00 C ATOM 490 CG ASP A 32 8.917 -6.481 -8.638 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.422 -5.379 -8.940 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.338 -7.570 -9.079 1.00 0.00 O ATOM 0 H ASP A 32 7.351 -6.768 -5.266 1.00 0.00 H new ATOM 0 HA ASP A 32 8.712 -4.819 -6.799 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.734 -7.428 -7.127 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.809 -6.477 -8.272 1.00 0.00 H new ATOM 497 N VAL A 33 5.420 -4.670 -6.662 1.00 0.00 N ATOM 498 CA VAL A 33 4.275 -3.806 -6.885 1.00 0.00 C ATOM 499 C VAL A 33 4.509 -2.450 -6.240 1.00 0.00 C ATOM 500 O VAL A 33 4.247 -1.415 -6.842 1.00 0.00 O ATOM 501 CB VAL A 33 2.981 -4.411 -6.312 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.792 -3.515 -6.629 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.763 -5.820 -6.846 1.00 0.00 C ATOM 0 H VAL A 33 5.205 -5.536 -6.169 1.00 0.00 H new ATOM 0 HA VAL A 33 4.159 -3.697 -7.963 1.00 0.00 H new ATOM 0 HB VAL A 33 3.078 -4.476 -5.228 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.884 -3.956 -6.217 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.950 -2.531 -6.187 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.689 -3.415 -7.710 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.843 -6.229 -6.428 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.686 -5.789 -7.933 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.604 -6.452 -6.560 1.00 0.00 H new ATOM 513 N LEU A 34 5.021 -2.466 -5.009 1.00 0.00 N ATOM 514 CA LEU A 34 5.306 -1.231 -4.283 1.00 0.00 C ATOM 515 C LEU A 34 6.084 -0.265 -5.163 1.00 0.00 C ATOM 516 O LEU A 34 5.807 0.934 -5.186 1.00 0.00 O ATOM 517 CB LEU A 34 6.101 -1.527 -3.011 1.00 0.00 C ATOM 518 CG LEU A 34 5.268 -1.953 -1.798 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.584 -0.746 -1.175 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.241 -3.002 -2.192 1.00 0.00 C ATOM 0 H LEU A 34 5.246 -3.319 -4.496 1.00 0.00 H new ATOM 0 HA LEU A 34 4.357 -0.773 -4.006 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.823 -2.314 -3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.671 -0.637 -2.744 1.00 0.00 H new ATOM 0 HG LEU A 34 5.938 -2.393 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.996 -1.065 -0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.337 -0.027 -0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.928 -0.280 -1.910 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.661 -3.290 -1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.574 -2.591 -2.950 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.751 -3.878 -2.593 1.00 0.00 H new ATOM 532 N ASP A 35 7.050 -0.801 -5.901 1.00 0.00 N ATOM 533 CA ASP A 35 7.843 0.011 -6.807 1.00 0.00 C ATOM 534 C ASP A 35 6.947 0.617 -7.881 1.00 0.00 C ATOM 535 O ASP A 35 7.182 1.731 -8.350 1.00 0.00 O ATOM 536 CB ASP A 35 8.947 -0.828 -7.454 1.00 0.00 C ATOM 537 CG ASP A 35 10.204 -0.023 -7.716 1.00 0.00 C ATOM 538 OD1 ASP A 35 10.107 1.218 -7.805 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.288 -0.634 -7.832 1.00 0.00 O ATOM 0 H ASP A 35 7.300 -1.790 -5.888 1.00 0.00 H new ATOM 0 HA ASP A 35 8.310 0.814 -6.237 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.187 -1.671 -6.806 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.582 -1.243 -8.394 1.00 0.00 H new ATOM 544 N ASP A 36 5.900 -0.120 -8.244 1.00 0.00 N ATOM 545 CA ASP A 36 4.943 0.339 -9.245 1.00 0.00 C ATOM 546 C ASP A 36 3.890 1.248 -8.615 1.00 0.00 C ATOM 547 O ASP A 36 3.528 2.279 -9.181 1.00 0.00 O ATOM 548 CB ASP A 36 4.265 -0.860 -9.913 1.00 0.00 C ATOM 549 CG ASP A 36 4.892 -1.210 -11.248 1.00 0.00 C ATOM 550 OD1 ASP A 36 5.857 -2.003 -11.261 1.00 0.00 O ATOM 551 OD2 ASP A 36 4.416 -0.694 -12.281 1.00 0.00 O ATOM 0 H ASP A 36 5.693 -1.041 -7.858 1.00 0.00 H new ATOM 0 HA ASP A 36 5.485 0.911 -9.998 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.324 -1.723 -9.250 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.207 -0.641 -10.058 1.00 0.00 H new ATOM 556 N LEU A 37 3.408 0.861 -7.435 1.00 0.00 N ATOM 557 CA LEU A 37 2.406 1.640 -6.714 1.00 0.00 C ATOM 558 C LEU A 37 2.793 3.115 -6.675 1.00 0.00 C ATOM 559 O LEU A 37 1.971 3.992 -6.935 1.00 0.00 O ATOM 560 CB LEU A 37 2.254 1.115 -5.287 1.00 0.00 C ATOM 561 CG LEU A 37 1.335 -0.102 -5.131 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.979 -1.152 -4.240 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.012 0.316 -4.563 1.00 0.00 C ATOM 0 H LEU A 37 3.698 0.008 -6.957 1.00 0.00 H new ATOM 0 HA LEU A 37 1.457 1.539 -7.240 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.242 0.855 -4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.872 1.921 -4.660 1.00 0.00 H new ATOM 0 HG LEU A 37 1.177 -0.537 -6.118 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.310 -2.007 -4.143 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.921 -1.477 -4.683 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.169 -0.726 -3.255 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.651 -0.561 -4.459 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.132 0.777 -3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.484 1.032 -5.236 1.00 0.00 H new ATOM 575 N GLY A 38 4.054 3.378 -6.349 1.00 0.00 N ATOM 576 CA GLY A 38 4.525 4.746 -6.289 1.00 0.00 C ATOM 577 C GLY A 38 5.066 5.121 -4.924 1.00 0.00 C ATOM 578 O GLY A 38 6.113 5.760 -4.817 1.00 0.00 O ATOM 0 H GLY A 38 4.754 2.671 -6.126 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.305 4.890 -7.036 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.707 5.419 -6.548 1.00 0.00 H new ATOM 582 N LEU A 39 4.351 4.707 -3.878 1.00 0.00 N ATOM 583 CA LEU A 39 4.735 5.015 -2.490 1.00 0.00 C ATOM 584 C LEU A 39 6.250 4.931 -2.297 1.00 0.00 C ATOM 585 O LEU A 39 6.842 3.858 -2.405 1.00 0.00 O ATOM 586 CB LEU A 39 4.039 4.082 -1.477 1.00 0.00 C ATOM 587 CG LEU A 39 3.003 3.103 -2.044 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.690 1.998 -2.832 1.00 0.00 C ATOM 589 CD2 LEU A 39 2.158 2.513 -0.928 1.00 0.00 C ATOM 0 H LEU A 39 3.498 4.154 -3.961 1.00 0.00 H new ATOM 0 HA LEU A 39 4.407 6.037 -2.302 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.807 3.505 -0.962 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.548 4.701 -0.726 1.00 0.00 H new ATOM 0 HG LEU A 39 2.346 3.652 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.940 1.313 -3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.252 2.435 -3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.370 1.453 -2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.429 1.821 -1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.801 1.980 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.637 3.314 -0.404 1.00 0.00 H new ATOM 601 N LYS A 40 6.867 6.075 -2.018 1.00 0.00 N ATOM 602 CA LYS A 40 8.310 6.142 -1.825 1.00 0.00 C ATOM 603 C LYS A 40 8.708 5.641 -0.440 1.00 0.00 C ATOM 604 O LYS A 40 9.271 4.555 -0.302 1.00 0.00 O ATOM 605 CB LYS A 40 8.801 7.579 -2.018 1.00 0.00 C ATOM 606 CG LYS A 40 10.016 7.691 -2.921 1.00 0.00 C ATOM 607 CD LYS A 40 11.280 7.961 -2.122 1.00 0.00 C ATOM 608 CE LYS A 40 12.452 8.301 -3.030 1.00 0.00 C ATOM 609 NZ LYS A 40 12.788 9.751 -2.984 1.00 0.00 N ATOM 0 H LYS A 40 6.388 6.970 -1.920 1.00 0.00 H new ATOM 0 HA LYS A 40 8.778 5.496 -2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.992 8.177 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.042 8.005 -1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.134 6.769 -3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.862 8.493 -3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.105 8.784 -1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.526 7.085 -1.521 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.323 7.717 -2.733 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.212 8.016 -4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.592 9.941 -3.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.965 10.308 -3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.042 10.018 -2.011 1.00 0.00 H new ATOM 623 N ARG A 41 8.427 6.444 0.583 1.00 0.00 N ATOM 624 CA ARG A 41 8.771 6.079 1.953 1.00 0.00 C ATOM 625 C ARG A 41 8.247 4.690 2.296 1.00 0.00 C ATOM 626 O ARG A 41 7.120 4.336 1.950 1.00 0.00 O ATOM 627 CB ARG A 41 8.206 7.105 2.939 1.00 0.00 C ATOM 628 CG ARG A 41 8.743 8.512 2.731 1.00 0.00 C ATOM 629 CD ARG A 41 10.263 8.542 2.772 1.00 0.00 C ATOM 630 NE ARG A 41 10.765 9.474 3.777 1.00 0.00 N ATOM 631 CZ ARG A 41 10.651 10.795 3.679 1.00 0.00 C ATOM 632 NH1 ARG A 41 10.053 11.336 2.627 1.00 0.00 N ATOM 633 NH2 ARG A 41 11.134 11.576 4.636 1.00 0.00 N ATOM 0 H ARG A 41 7.964 7.348 0.489 1.00 0.00 H new ATOM 0 HA ARG A 41 9.858 6.069 2.033 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.120 7.123 2.848 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.436 6.784 3.955 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.397 8.896 1.772 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.344 9.172 3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.640 7.542 2.985 1.00 0.00 H new ATOM 0 HD3 ARG A 41 10.647 8.825 1.792 1.00 0.00 H new ATOM 0 HE ARG A 41 11.229 9.090 4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.679 10.739 1.890 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.967 12.350 2.555 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.593 11.163 5.448 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.046 12.589 4.560 1.00 0.00 H new ATOM 647 N TYR A 42 9.074 3.906 2.980 1.00 0.00 N ATOM 648 CA TYR A 42 8.695 2.555 3.374 1.00 0.00 C ATOM 649 C TYR A 42 7.711 2.578 4.541 1.00 0.00 C ATOM 650 O TYR A 42 6.997 1.603 4.778 1.00 0.00 O ATOM 651 CB TYR A 42 9.938 1.747 3.753 1.00 0.00 C ATOM 652 CG TYR A 42 10.553 2.158 5.071 1.00 0.00 C ATOM 653 CD1 TYR A 42 9.987 1.760 6.276 1.00 0.00 C ATOM 654 CD2 TYR A 42 11.699 2.942 5.110 1.00 0.00 C ATOM 655 CE1 TYR A 42 10.547 2.134 7.483 1.00 0.00 C ATOM 656 CE2 TYR A 42 12.264 3.319 6.314 1.00 0.00 C ATOM 657 CZ TYR A 42 11.684 2.913 7.497 1.00 0.00 C ATOM 658 OH TYR A 42 12.245 3.287 8.696 1.00 0.00 O ATOM 0 H TYR A 42 10.011 4.184 3.273 1.00 0.00 H new ATOM 0 HA TYR A 42 8.205 2.081 2.524 1.00 0.00 H new ATOM 0 HB2 TYR A 42 9.673 0.691 3.800 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.684 1.854 2.965 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.096 1.149 6.269 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.156 3.262 4.185 1.00 0.00 H new ATOM 0 HE1 TYR A 42 10.095 1.817 8.411 1.00 0.00 H new ATOM 0 HE2 TYR A 42 13.155 3.929 6.328 1.00 0.00 H new ATOM 0 HH TYR A 42 13.041 3.833 8.528 1.00 0.00 H new ATOM 668 N CYS A 43 7.667 3.697 5.263 1.00 0.00 N ATOM 669 CA CYS A 43 6.760 3.844 6.398 1.00 0.00 C ATOM 670 C CYS A 43 5.354 3.377 6.031 1.00 0.00 C ATOM 671 O CYS A 43 4.601 2.901 6.881 1.00 0.00 O ATOM 672 CB CYS A 43 6.722 5.302 6.859 1.00 0.00 C ATOM 673 SG CYS A 43 6.335 6.484 5.547 1.00 0.00 S ATOM 0 H CYS A 43 8.249 4.514 5.081 1.00 0.00 H new ATOM 0 HA CYS A 43 7.130 3.222 7.213 1.00 0.00 H new ATOM 0 HB2 CYS A 43 5.981 5.401 7.652 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.689 5.560 7.292 1.00 0.00 H new ATOM 0 HG CYS A 43 5.393 6.001 4.792 1.00 0.00 H new ATOM 678 N CYS A 44 5.017 3.505 4.752 1.00 0.00 N ATOM 679 CA CYS A 44 3.718 3.075 4.250 1.00 0.00 C ATOM 680 C CYS A 44 3.761 1.603 3.860 1.00 0.00 C ATOM 681 O CYS A 44 2.979 0.795 4.359 1.00 0.00 O ATOM 682 CB CYS A 44 3.310 3.918 3.038 1.00 0.00 C ATOM 683 SG CYS A 44 3.826 5.650 3.124 1.00 0.00 S ATOM 0 H CYS A 44 5.629 3.905 4.041 1.00 0.00 H new ATOM 0 HA CYS A 44 2.982 3.211 5.042 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.734 3.469 2.140 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.226 3.879 2.932 1.00 0.00 H new ATOM 0 HG CYS A 44 3.434 6.273 2.052 1.00 0.00 H new ATOM 688 N ARG A 45 4.687 1.262 2.970 1.00 0.00 N ATOM 689 CA ARG A 45 4.828 -0.111 2.501 1.00 0.00 C ATOM 690 C ARG A 45 4.853 -1.095 3.665 1.00 0.00 C ATOM 691 O ARG A 45 4.032 -2.005 3.727 1.00 0.00 O ATOM 692 CB ARG A 45 6.104 -0.266 1.671 1.00 0.00 C ATOM 693 CG ARG A 45 6.349 0.883 0.707 1.00 0.00 C ATOM 694 CD ARG A 45 7.340 0.501 -0.381 1.00 0.00 C ATOM 695 NE ARG A 45 8.682 1.009 -0.105 1.00 0.00 N ATOM 696 CZ ARG A 45 9.549 0.403 0.700 1.00 0.00 C ATOM 697 NH1 ARG A 45 9.218 -0.730 1.306 1.00 0.00 N ATOM 698 NH2 ARG A 45 10.750 0.929 0.899 1.00 0.00 N ATOM 0 H ARG A 45 5.351 1.918 2.559 1.00 0.00 H new ATOM 0 HA ARG A 45 3.962 -0.335 1.878 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.957 -0.352 2.344 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.049 -1.197 1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.406 1.183 0.251 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.726 1.745 1.257 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.376 -0.584 -0.473 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.995 0.891 -1.338 1.00 0.00 H new ATOM 0 HE ARG A 45 8.970 1.878 -0.556 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.296 -1.139 1.155 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.886 -1.192 1.923 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.009 1.799 0.434 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.415 0.463 1.517 1.00 0.00 H new ATOM 712 N ARG A 46 5.796 -0.900 4.588 1.00 0.00 N ATOM 713 CA ARG A 46 5.950 -1.785 5.744 1.00 0.00 C ATOM 714 C ARG A 46 4.599 -2.217 6.315 1.00 0.00 C ATOM 715 O ARG A 46 4.441 -3.351 6.768 1.00 0.00 O ATOM 716 CB ARG A 46 6.782 -1.093 6.826 1.00 0.00 C ATOM 717 CG ARG A 46 6.240 0.263 7.243 1.00 0.00 C ATOM 718 CD ARG A 46 5.880 0.287 8.719 1.00 0.00 C ATOM 719 NE ARG A 46 6.329 1.512 9.375 1.00 0.00 N ATOM 720 CZ ARG A 46 6.389 1.662 10.695 1.00 0.00 C ATOM 721 NH1 ARG A 46 6.031 0.666 11.493 1.00 0.00 N ATOM 722 NH2 ARG A 46 6.807 2.807 11.217 1.00 0.00 N ATOM 0 H ARG A 46 6.468 -0.133 4.557 1.00 0.00 H new ATOM 0 HA ARG A 46 6.467 -2.683 5.406 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.831 -1.739 7.702 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.802 -0.970 6.463 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.983 1.033 7.036 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.359 0.503 6.648 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.800 0.192 8.830 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.328 -0.574 9.215 1.00 0.00 H new ATOM 0 HE ARG A 46 6.612 2.296 8.788 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.709 -0.216 11.095 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.077 0.782 12.505 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.083 3.575 10.606 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.852 2.919 12.230 1.00 0.00 H new ATOM 736 N MET A 47 3.625 -1.315 6.272 1.00 0.00 N ATOM 737 CA MET A 47 2.281 -1.620 6.750 1.00 0.00 C ATOM 738 C MET A 47 1.439 -2.235 5.639 1.00 0.00 C ATOM 739 O MET A 47 0.621 -3.122 5.881 1.00 0.00 O ATOM 740 CB MET A 47 1.593 -0.351 7.260 1.00 0.00 C ATOM 741 CG MET A 47 1.984 0.034 8.678 1.00 0.00 C ATOM 742 SD MET A 47 2.033 1.820 8.927 1.00 0.00 S ATOM 743 CE MET A 47 0.695 2.356 7.862 1.00 0.00 C ATOM 0 H MET A 47 3.740 -0.368 5.912 1.00 0.00 H new ATOM 0 HA MET A 47 2.372 -2.336 7.567 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.833 0.475 6.590 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.513 -0.493 7.217 1.00 0.00 H new ATOM 0 HG2 MET A 47 1.275 -0.407 9.378 1.00 0.00 H new ATOM 0 HG3 MET A 47 2.963 -0.388 8.908 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.391 3.365 8.140 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.031 2.351 6.825 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.152 1.678 7.972 1.00 0.00 H new ATOM 753 N LEU A 48 1.632 -1.736 4.423 1.00 0.00 N ATOM 754 CA LEU A 48 0.861 -2.190 3.274 1.00 0.00 C ATOM 755 C LEU A 48 1.304 -3.563 2.786 1.00 0.00 C ATOM 756 O LEU A 48 0.534 -4.523 2.830 1.00 0.00 O ATOM 757 CB LEU A 48 0.978 -1.184 2.129 1.00 0.00 C ATOM 758 CG LEU A 48 0.700 0.264 2.517 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.503 1.217 1.648 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.783 0.567 2.409 1.00 0.00 C ATOM 0 H LEU A 48 2.319 -1.014 4.208 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.177 -2.269 3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.983 -1.247 1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.285 -1.473 1.339 1.00 0.00 H new ATOM 0 HG LEU A 48 1.007 0.406 3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.290 2.245 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.567 1.017 1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.229 1.074 0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.964 1.605 2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.114 0.406 1.383 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.338 -0.091 3.077 1.00 0.00 H new ATOM 772 N ILE A 49 2.539 -3.644 2.282 1.00 0.00 N ATOM 773 CA ILE A 49 3.069 -4.892 1.718 1.00 0.00 C ATOM 774 C ILE A 49 2.627 -6.121 2.509 1.00 0.00 C ATOM 775 O ILE A 49 2.460 -7.203 1.946 1.00 0.00 O ATOM 776 CB ILE A 49 4.608 -4.887 1.632 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.219 -4.213 2.859 1.00 0.00 C ATOM 778 CG2 ILE A 49 5.066 -4.193 0.359 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.401 -4.962 3.435 1.00 0.00 C ATOM 0 H ILE A 49 3.192 -2.861 2.252 1.00 0.00 H new ATOM 0 HA ILE A 49 2.655 -4.949 0.711 1.00 0.00 H new ATOM 0 HB ILE A 49 4.952 -5.921 1.607 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.534 -3.205 2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.453 -4.113 3.628 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.155 -4.198 0.314 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.664 -4.719 -0.507 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.707 -3.164 0.357 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.784 -4.426 4.303 1.00 0.00 H new ATOM 0 HD12 ILE A 49 6.087 -5.962 3.735 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.185 -5.039 2.682 1.00 0.00 H new ATOM 791 N SER A 50 2.414 -5.948 3.808 1.00 0.00 N ATOM 792 CA SER A 50 1.990 -7.053 4.657 1.00 0.00 C ATOM 793 C SER A 50 0.483 -7.280 4.561 1.00 0.00 C ATOM 794 O SER A 50 0.028 -8.197 3.876 1.00 0.00 O ATOM 795 CB SER A 50 2.374 -6.780 6.112 1.00 0.00 C ATOM 796 OG SER A 50 3.484 -7.569 6.505 1.00 0.00 O ATOM 0 H SER A 50 2.527 -5.058 4.294 1.00 0.00 H new ATOM 0 HA SER A 50 2.497 -7.953 4.308 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.613 -5.724 6.236 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.525 -6.993 6.761 1.00 0.00 H new ATOM 0 HG SER A 50 3.710 -7.374 7.438 1.00 0.00 H new ATOM 802 N HIS A 51 -0.285 -6.452 5.262 1.00 0.00 N ATOM 803 CA HIS A 51 -1.738 -6.586 5.274 1.00 0.00 C ATOM 804 C HIS A 51 -2.404 -5.783 4.153 1.00 0.00 C ATOM 805 O HIS A 51 -3.058 -6.352 3.279 1.00 0.00 O ATOM 806 CB HIS A 51 -2.303 -6.169 6.636 1.00 0.00 C ATOM 807 CG HIS A 51 -1.694 -4.921 7.195 1.00 0.00 C ATOM 808 ND1 HIS A 51 -2.202 -3.680 6.894 1.00 0.00 N ATOM 809 CD2 HIS A 51 -0.639 -4.775 8.035 1.00 0.00 C ATOM 810 CE1 HIS A 51 -1.450 -2.811 7.545 1.00 0.00 C ATOM 811 NE2 HIS A 51 -0.491 -3.430 8.249 1.00 0.00 N ATOM 0 H HIS A 51 0.073 -5.683 5.828 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.965 -7.637 5.098 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.379 -6.024 6.542 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -2.152 -6.983 7.345 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -0.034 -5.565 8.454 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.589 -1.740 7.514 1.00 0.00 H new ATOM 0 HE2 HIS A 51 0.216 -2.983 8.834 1.00 0.00 H new ATOM 819 N VAL A 52 -2.291 -4.456 4.223 1.00 0.00 N ATOM 820 CA VAL A 52 -2.918 -3.566 3.246 1.00 0.00 C ATOM 821 C VAL A 52 -4.337 -4.018 2.905 1.00 0.00 C ATOM 822 O VAL A 52 -4.825 -3.790 1.799 1.00 0.00 O ATOM 823 CB VAL A 52 -2.095 -3.467 1.950 1.00 0.00 C ATOM 824 CG1 VAL A 52 -2.075 -4.802 1.228 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.642 -2.367 1.051 1.00 0.00 C ATOM 0 H VAL A 52 -1.767 -3.972 4.952 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.959 -2.582 3.712 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.069 -3.209 2.211 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.488 -4.712 0.314 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.628 -5.558 1.873 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.094 -5.095 0.978 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.047 -2.312 0.139 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.678 -2.588 0.795 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.593 -1.412 1.574 1.00 0.00 H new