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 -112:sc= 0.246 USER MOD Set 1.2: A 9 CYS SG : rot 123:sc= 0.874 USER MOD Set 1.3: A 43 CYS SG : rot 40:sc= 0.287 USER MOD Set 1.4: A 44 CYS SG : rot 180:sc= 0.383 USER MOD Single : A 8 SER OG : rot 58:sc= 0.00415 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 92:sc= 0.0464 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot -167:sc= 0.0305 USER MOD Single : A 21 GLN : amide:sc= -0.175 X(o=-0.18,f=-0.008) 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 -173:sc= -4.3! (180deg=-4.71!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.04 X(o=-0.04,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.396 6.367 7.289 1.00 0.00 N ATOM 92 CA CYS A 6 0.962 6.238 5.955 1.00 0.00 C ATOM 93 C CYS A 6 -0.128 5.871 4.961 1.00 0.00 C ATOM 94 O CYS A 6 -1.306 6.028 5.267 1.00 0.00 O ATOM 95 CB CYS A 6 2.081 5.191 5.970 1.00 0.00 C ATOM 96 SG CYS A 6 3.503 5.666 6.978 1.00 0.00 S ATOM 0 HA CYS A 6 1.390 7.191 5.644 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.680 4.249 6.343 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.414 5.013 4.948 1.00 0.00 H new ATOM 0 HG CYS A 6 4.530 5.876 6.209 1.00 0.00 H new ATOM 101 N LEU A 7 0.283 5.407 3.775 1.00 0.00 N ATOM 102 CA LEU A 7 -0.623 5.043 2.678 1.00 0.00 C ATOM 103 C LEU A 7 -0.813 6.226 1.738 1.00 0.00 C ATOM 104 O LEU A 7 -1.846 6.358 1.083 1.00 0.00 O ATOM 105 CB LEU A 7 -1.983 4.545 3.183 1.00 0.00 C ATOM 106 CG LEU A 7 -1.983 3.304 4.097 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.585 2.886 4.552 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.856 3.572 5.302 1.00 0.00 C ATOM 0 H LEU A 7 1.268 5.272 3.547 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.158 4.218 2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.463 5.362 3.722 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.606 4.326 2.316 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.378 2.475 3.510 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.658 2.007 5.192 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.026 2.651 3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.124 3.702 5.108 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.859 2.696 5.951 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.466 4.429 5.851 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.874 3.784 4.974 1.00 0.00 H new ATOM 120 N SER A 8 0.207 7.075 1.670 1.00 0.00 N ATOM 121 CA SER A 8 0.177 8.250 0.812 1.00 0.00 C ATOM 122 C SER A 8 1.409 9.114 1.056 1.00 0.00 C ATOM 123 O SER A 8 2.322 9.161 0.232 1.00 0.00 O ATOM 124 CB SER A 8 -1.093 9.066 1.066 1.00 0.00 C ATOM 125 OG SER A 8 -2.161 8.614 0.252 1.00 0.00 O ATOM 0 H SER A 8 1.070 6.968 2.204 1.00 0.00 H new ATOM 0 HA SER A 8 0.178 7.918 -0.226 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.374 8.989 2.116 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.899 10.119 0.864 1.00 0.00 H new ATOM 0 HG SER A 8 -2.327 7.664 0.428 1.00 0.00 H new ATOM 131 N CYS A 9 1.429 9.792 2.199 1.00 0.00 N ATOM 132 CA CYS A 9 2.559 10.632 2.575 1.00 0.00 C ATOM 133 C CYS A 9 2.910 11.627 1.472 1.00 0.00 C ATOM 134 O CYS A 9 4.031 12.136 1.423 1.00 0.00 O ATOM 135 CB CYS A 9 3.772 9.757 2.888 1.00 0.00 C ATOM 136 SG CYS A 9 3.642 8.829 4.438 1.00 0.00 S ATOM 0 H CYS A 9 0.672 9.775 2.883 1.00 0.00 H new ATOM 0 HA CYS A 9 2.275 11.200 3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.919 9.054 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.660 10.388 2.929 1.00 0.00 H new ATOM 0 HG CYS A 9 3.773 7.559 4.195 1.00 0.00 H new ATOM 141 N GLY A 10 1.954 11.910 0.594 1.00 0.00 N ATOM 142 CA GLY A 10 2.199 12.849 -0.484 1.00 0.00 C ATOM 143 C GLY A 10 1.325 12.588 -1.691 1.00 0.00 C ATOM 144 O GLY A 10 0.949 13.517 -2.406 1.00 0.00 O ATOM 0 H GLY A 10 1.017 11.507 0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.023 13.863 -0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.247 12.793 -0.779 1.00 0.00 H new ATOM 148 N LYS A 11 1.006 11.320 -1.927 1.00 0.00 N ATOM 149 CA LYS A 11 0.177 10.950 -3.068 1.00 0.00 C ATOM 150 C LYS A 11 -0.799 9.834 -2.708 1.00 0.00 C ATOM 151 O LYS A 11 -0.758 9.291 -1.606 1.00 0.00 O ATOM 152 CB LYS A 11 1.054 10.512 -4.240 1.00 0.00 C ATOM 153 CG LYS A 11 0.963 11.437 -5.442 1.00 0.00 C ATOM 154 CD LYS A 11 1.723 12.723 -5.202 1.00 0.00 C ATOM 155 CE LYS A 11 2.201 13.344 -6.504 1.00 0.00 C ATOM 156 NZ LYS A 11 3.686 13.400 -6.584 1.00 0.00 N ATOM 0 H LYS A 11 1.306 10.536 -1.348 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.401 11.828 -3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.091 10.461 -3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.766 9.505 -4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.363 10.934 -6.322 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.082 11.663 -5.652 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.084 13.431 -4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.579 12.525 -4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.814 12.767 -7.344 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.795 14.351 -6.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.969 13.830 -7.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.055 13.972 -5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.074 12.437 -6.523 1.00 0.00 H new ATOM 170 N PRO A 12 -1.687 9.473 -3.650 1.00 0.00 N ATOM 171 CA PRO A 12 -2.688 8.427 -3.440 1.00 0.00 C ATOM 172 C PRO A 12 -2.142 7.026 -3.689 1.00 0.00 C ATOM 173 O PRO A 12 -1.406 6.796 -4.648 1.00 0.00 O ATOM 174 CB PRO A 12 -3.746 8.767 -4.483 1.00 0.00 C ATOM 175 CG PRO A 12 -2.970 9.355 -5.613 1.00 0.00 C ATOM 176 CD PRO A 12 -1.805 10.083 -4.989 1.00 0.00 C ATOM 0 HA PRO A 12 -3.049 8.407 -2.412 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.296 7.880 -4.797 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.478 9.474 -4.092 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.624 8.577 -6.294 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.588 10.037 -6.196 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.893 9.951 -5.571 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.991 11.155 -4.926 1.00 0.00 H new ATOM 184 N VAL A 13 -2.539 6.086 -2.838 1.00 0.00 N ATOM 185 CA VAL A 13 -2.114 4.698 -2.974 1.00 0.00 C ATOM 186 C VAL A 13 -3.302 3.779 -3.273 1.00 0.00 C ATOM 187 O VAL A 13 -3.120 2.638 -3.694 1.00 0.00 O ATOM 188 CB VAL A 13 -1.388 4.205 -1.708 1.00 0.00 C ATOM 189 CG1 VAL A 13 -0.221 5.124 -1.379 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.350 4.112 -0.533 1.00 0.00 C ATOM 0 H VAL A 13 -3.156 6.261 -2.045 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.419 4.661 -3.813 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.998 3.206 -1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.284 4.765 -0.482 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.482 5.132 -2.212 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.591 6.135 -1.207 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.814 3.762 0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.776 5.095 -0.332 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.151 3.412 -0.773 1.00 0.00 H new ATOM 200 N SER A 14 -4.520 4.288 -3.071 1.00 0.00 N ATOM 201 CA SER A 14 -5.726 3.510 -3.329 1.00 0.00 C ATOM 202 C SER A 14 -5.842 3.161 -4.810 1.00 0.00 C ATOM 203 O SER A 14 -6.161 2.028 -5.168 1.00 0.00 O ATOM 204 CB SER A 14 -6.964 4.288 -2.879 1.00 0.00 C ATOM 205 OG SER A 14 -6.666 5.133 -1.782 1.00 0.00 O ATOM 0 H SER A 14 -4.693 5.234 -2.730 1.00 0.00 H new ATOM 0 HA SER A 14 -5.660 2.583 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.344 4.885 -3.709 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.754 3.591 -2.600 1.00 0.00 H new ATOM 0 HG SER A 14 -6.410 6.020 -2.112 1.00 0.00 H new ATOM 211 N ALA A 15 -5.588 4.143 -5.668 1.00 0.00 N ATOM 212 CA ALA A 15 -5.652 3.928 -7.108 1.00 0.00 C ATOM 213 C ALA A 15 -4.634 2.876 -7.535 1.00 0.00 C ATOM 214 O ALA A 15 -4.856 2.129 -8.489 1.00 0.00 O ATOM 215 CB ALA A 15 -5.414 5.234 -7.852 1.00 0.00 C ATOM 0 H ALA A 15 -5.337 5.092 -5.392 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.649 3.565 -7.360 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.465 5.055 -8.926 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.177 5.959 -7.568 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.429 5.625 -7.596 1.00 0.00 H new ATOM 221 N TYR A 16 -3.519 2.820 -6.814 1.00 0.00 N ATOM 222 CA TYR A 16 -2.465 1.861 -7.101 1.00 0.00 C ATOM 223 C TYR A 16 -2.719 0.540 -6.384 1.00 0.00 C ATOM 224 O TYR A 16 -2.260 -0.515 -6.824 1.00 0.00 O ATOM 225 CB TYR A 16 -1.116 2.433 -6.680 1.00 0.00 C ATOM 226 CG TYR A 16 -0.419 3.207 -7.775 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.172 2.551 -8.847 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.358 4.595 -7.740 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.809 3.255 -9.852 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.276 5.306 -8.742 1.00 0.00 C ATOM 231 CZ TYR A 16 0.858 4.632 -9.794 1.00 0.00 C ATOM 232 OH TYR A 16 1.491 5.337 -10.792 1.00 0.00 O ATOM 0 H TYR A 16 -3.324 3.433 -6.022 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.457 1.670 -8.174 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.260 3.087 -5.820 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.470 1.617 -6.355 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.133 1.473 -8.896 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.813 5.127 -6.917 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.266 2.730 -10.678 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.315 6.384 -8.701 1.00 0.00 H new ATOM 0 HH TYR A 16 1.435 6.297 -10.601 1.00 0.00 H new ATOM 242 N PHE A 17 -3.452 0.600 -5.274 1.00 0.00 N ATOM 243 CA PHE A 17 -3.770 -0.599 -4.501 1.00 0.00 C ATOM 244 C PHE A 17 -4.272 -1.713 -5.413 1.00 0.00 C ATOM 245 O PHE A 17 -3.996 -2.891 -5.179 1.00 0.00 O ATOM 246 CB PHE A 17 -4.822 -0.289 -3.430 1.00 0.00 C ATOM 247 CG PHE A 17 -4.249 0.134 -2.101 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.939 0.584 -1.996 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.026 0.081 -0.956 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.420 0.970 -0.774 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.513 0.466 0.267 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.208 0.910 0.358 1.00 0.00 C ATOM 0 H PHE A 17 -3.836 1.464 -4.890 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.856 -0.933 -4.010 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.476 0.501 -3.798 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.442 -1.173 -3.280 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.319 0.633 -2.879 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.047 -0.266 -1.020 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.400 1.318 -0.705 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.131 0.420 1.151 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.805 1.210 1.314 1.00 0.00 H new ATOM 262 N ASN A 18 -4.997 -1.334 -6.460 1.00 0.00 N ATOM 263 CA ASN A 18 -5.500 -2.300 -7.425 1.00 0.00 C ATOM 264 C ASN A 18 -4.347 -3.112 -7.998 1.00 0.00 C ATOM 265 O ASN A 18 -4.490 -4.298 -8.296 1.00 0.00 O ATOM 266 CB ASN A 18 -6.254 -1.590 -8.552 1.00 0.00 C ATOM 267 CG ASN A 18 -7.658 -1.187 -8.148 1.00 0.00 C ATOM 268 OD1 ASN A 18 -7.871 -0.110 -7.588 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.627 -2.047 -8.434 1.00 0.00 N ATOM 0 H ASN A 18 -5.248 -0.366 -6.660 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.191 -2.972 -6.916 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.698 -0.703 -8.854 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.304 -2.246 -9.421 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.593 -1.827 -8.189 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.406 -2.928 -8.899 1.00 0.00 H new ATOM 276 N GLU A 19 -3.193 -2.463 -8.131 1.00 0.00 N ATOM 277 CA GLU A 19 -1.995 -3.122 -8.629 1.00 0.00 C ATOM 278 C GLU A 19 -1.535 -4.186 -7.641 1.00 0.00 C ATOM 279 O GLU A 19 -1.353 -5.349 -8.003 1.00 0.00 O ATOM 280 CB GLU A 19 -0.883 -2.094 -8.859 1.00 0.00 C ATOM 281 CG GLU A 19 0.021 -2.423 -10.037 1.00 0.00 C ATOM 282 CD GLU A 19 0.443 -3.879 -10.060 1.00 0.00 C ATOM 283 OE1 GLU A 19 -0.343 -4.717 -10.549 1.00 0.00 O ATOM 284 OE2 GLU A 19 1.562 -4.180 -9.594 1.00 0.00 O ATOM 0 H GLU A 19 -3.065 -1.478 -7.899 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.226 -3.603 -9.579 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.334 -1.115 -9.021 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.276 -2.020 -7.956 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.497 -2.184 -10.966 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.909 -1.792 -9.996 1.00 0.00 H new ATOM 291 N TYR A 20 -1.383 -3.784 -6.383 1.00 0.00 N ATOM 292 CA TYR A 20 -0.993 -4.711 -5.327 1.00 0.00 C ATOM 293 C TYR A 20 -1.956 -5.891 -5.285 1.00 0.00 C ATOM 294 O TYR A 20 -1.542 -7.049 -5.237 1.00 0.00 O ATOM 295 CB TYR A 20 -0.984 -3.996 -3.974 1.00 0.00 C ATOM 296 CG TYR A 20 -0.807 -4.925 -2.794 1.00 0.00 C ATOM 297 CD1 TYR A 20 -1.873 -5.669 -2.306 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.426 -5.061 -2.173 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.716 -6.520 -1.229 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.591 -5.907 -1.092 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.482 -6.639 -0.629 1.00 0.00 C ATOM 302 OH TYR A 20 -0.320 -7.483 0.446 1.00 0.00 O ATOM 0 H TYR A 20 -1.524 -2.823 -6.070 1.00 0.00 H new ATOM 0 HA TYR A 20 0.011 -5.080 -5.538 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.181 -3.259 -3.968 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.919 -3.449 -3.857 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.841 -5.581 -2.776 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.271 -4.497 -2.540 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.556 -7.089 -0.860 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.555 -5.994 -0.613 1.00 0.00 H new ATOM 0 HH TYR A 20 0.543 -7.305 0.874 1.00 0.00 H new ATOM 312 N GLN A 21 -3.247 -5.579 -5.307 1.00 0.00 N ATOM 313 CA GLN A 21 -4.284 -6.603 -5.285 1.00 0.00 C ATOM 314 C GLN A 21 -4.202 -7.479 -6.529 1.00 0.00 C ATOM 315 O GLN A 21 -4.381 -8.695 -6.458 1.00 0.00 O ATOM 316 CB GLN A 21 -5.667 -5.954 -5.193 1.00 0.00 C ATOM 317 CG GLN A 21 -6.815 -6.936 -5.340 1.00 0.00 C ATOM 318 CD GLN A 21 -8.138 -6.366 -4.864 1.00 0.00 C ATOM 319 OE1 GLN A 21 -9.116 -6.328 -5.612 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.177 -5.921 -3.614 1.00 0.00 N ATOM 0 H GLN A 21 -3.601 -4.623 -5.340 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.127 -7.230 -4.408 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.757 -5.446 -4.233 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.752 -5.191 -5.967 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.906 -7.229 -6.386 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.589 -7.840 -4.774 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.343 -5.971 -3.028 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.041 -5.529 -3.239 1.00 0.00 H new ATOM 329 N ARG A 22 -3.927 -6.853 -7.668 1.00 0.00 N ATOM 330 CA ARG A 22 -3.814 -7.571 -8.931 1.00 0.00 C ATOM 331 C ARG A 22 -2.651 -8.556 -8.894 1.00 0.00 C ATOM 332 O ARG A 22 -2.821 -9.744 -9.166 1.00 0.00 O ATOM 333 CB ARG A 22 -3.626 -6.585 -10.085 1.00 0.00 C ATOM 334 CG ARG A 22 -3.366 -7.254 -11.425 1.00 0.00 C ATOM 335 CD ARG A 22 -3.389 -6.247 -12.562 1.00 0.00 C ATOM 336 NE ARG A 22 -3.575 -6.887 -13.861 1.00 0.00 N ATOM 337 CZ ARG A 22 -4.753 -7.302 -14.317 1.00 0.00 C ATOM 338 NH1 ARG A 22 -5.844 -7.148 -13.579 1.00 0.00 N ATOM 339 NH2 ARG A 22 -4.841 -7.872 -15.509 1.00 0.00 N ATOM 0 H ARG A 22 -3.778 -5.847 -7.742 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.736 -8.131 -9.087 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.516 -5.962 -10.167 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.793 -5.922 -9.852 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.399 -7.756 -11.401 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.119 -8.022 -11.602 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.192 -5.530 -12.394 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.455 -5.685 -12.566 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.755 -7.023 -14.452 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.780 -6.711 -12.660 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.747 -7.467 -13.931 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.004 -7.993 -16.079 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.746 -8.190 -15.857 1.00 0.00 H new ATOM 353 N ARG A 23 -1.468 -8.056 -8.552 1.00 0.00 N ATOM 354 CA ARG A 23 -0.281 -8.897 -8.475 1.00 0.00 C ATOM 355 C ARG A 23 -0.465 -10.003 -7.441 1.00 0.00 C ATOM 356 O ARG A 23 -0.457 -11.187 -7.775 1.00 0.00 O ATOM 357 CB ARG A 23 0.947 -8.056 -8.127 1.00 0.00 C ATOM 358 CG ARG A 23 1.906 -7.877 -9.292 1.00 0.00 C ATOM 359 CD ARG A 23 1.250 -7.132 -10.441 1.00 0.00 C ATOM 360 NE ARG A 23 1.051 -7.991 -11.603 1.00 0.00 N ATOM 361 CZ ARG A 23 0.635 -7.549 -12.785 1.00 0.00 C ATOM 362 NH1 ARG A 23 0.378 -6.259 -12.959 1.00 0.00 N ATOM 363 NH2 ARG A 23 0.479 -8.394 -13.794 1.00 0.00 N ATOM 0 H ARG A 23 -1.307 -7.075 -8.324 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.130 -9.358 -9.451 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.620 -7.075 -7.781 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.477 -8.526 -7.299 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.788 -7.330 -8.958 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.248 -8.853 -9.637 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.289 -6.735 -10.114 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.869 -6.280 -10.721 1.00 0.00 H new ATOM 0 HE ARG A 23 1.242 -8.988 -11.502 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.500 -5.606 -12.185 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.059 -5.920 -13.867 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.678 -9.386 -13.664 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.160 -8.052 -14.700 1.00 0.00 H new ATOM 377 N VAL A 24 -0.643 -9.607 -6.184 1.00 0.00 N ATOM 378 CA VAL A 24 -0.834 -10.562 -5.097 1.00 0.00 C ATOM 379 C VAL A 24 -1.881 -11.610 -5.462 1.00 0.00 C ATOM 380 O VAL A 24 -1.805 -12.757 -5.022 1.00 0.00 O ATOM 381 CB VAL A 24 -1.261 -9.858 -3.797 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.414 -10.864 -2.667 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.263 -8.773 -3.425 1.00 0.00 C ATOM 0 H VAL A 24 -0.659 -8.630 -5.893 1.00 0.00 H new ATOM 0 HA VAL A 24 0.126 -11.052 -4.936 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.230 -9.387 -3.963 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.716 -10.346 -1.757 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.173 -11.599 -2.935 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.463 -11.369 -2.498 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.582 -8.286 -2.503 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.721 -9.218 -3.279 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.212 -8.035 -4.226 1.00 0.00 H new ATOM 393 N ALA A 25 -2.856 -11.207 -6.270 1.00 0.00 N ATOM 394 CA ALA A 25 -3.913 -12.114 -6.704 1.00 0.00 C ATOM 395 C ALA A 25 -3.339 -13.249 -7.544 1.00 0.00 C ATOM 396 O ALA A 25 -3.682 -14.415 -7.349 1.00 0.00 O ATOM 397 CB ALA A 25 -4.971 -11.355 -7.489 1.00 0.00 C ATOM 0 H ALA A 25 -2.936 -10.259 -6.637 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.379 -12.547 -5.819 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.753 -12.045 -7.806 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.405 -10.579 -6.858 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.514 -10.896 -8.366 1.00 0.00 H new ATOM 403 N ASP A 26 -2.460 -12.898 -8.476 1.00 0.00 N ATOM 404 CA ASP A 26 -1.832 -13.883 -9.346 1.00 0.00 C ATOM 405 C ASP A 26 -0.736 -14.643 -8.605 1.00 0.00 C ATOM 406 O ASP A 26 -0.522 -15.832 -8.842 1.00 0.00 O ATOM 407 CB ASP A 26 -1.247 -13.200 -10.585 1.00 0.00 C ATOM 408 CG ASP A 26 -0.994 -14.173 -11.719 1.00 0.00 C ATOM 409 OD1 ASP A 26 -1.689 -15.208 -11.782 1.00 0.00 O ATOM 410 OD2 ASP A 26 -0.099 -13.899 -12.546 1.00 0.00 O ATOM 0 H ASP A 26 -2.166 -11.936 -8.648 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.596 -14.595 -9.658 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.931 -12.422 -10.924 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.312 -12.708 -10.317 1.00 0.00 H new ATOM 415 N GLY A 27 -0.048 -13.949 -7.703 1.00 0.00 N ATOM 416 CA GLY A 27 1.010 -14.579 -6.934 1.00 0.00 C ATOM 417 C GLY A 27 2.362 -13.928 -7.155 1.00 0.00 C ATOM 418 O GLY A 27 3.393 -14.600 -7.117 1.00 0.00 O ATOM 0 H GLY A 27 -0.204 -12.963 -7.491 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.759 -14.535 -5.874 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.071 -15.633 -7.203 1.00 0.00 H new ATOM 422 N GLU A 28 2.360 -12.619 -7.379 1.00 0.00 N ATOM 423 CA GLU A 28 3.594 -11.883 -7.610 1.00 0.00 C ATOM 424 C GLU A 28 4.111 -11.262 -6.318 1.00 0.00 C ATOM 425 O GLU A 28 3.395 -11.194 -5.319 1.00 0.00 O ATOM 426 CB GLU A 28 3.365 -10.791 -8.652 1.00 0.00 C ATOM 427 CG GLU A 28 2.553 -11.259 -9.845 1.00 0.00 C ATOM 428 CD GLU A 28 2.990 -10.609 -11.142 1.00 0.00 C ATOM 429 OE1 GLU A 28 3.843 -9.696 -11.091 1.00 0.00 O ATOM 430 OE2 GLU A 28 2.483 -11.012 -12.210 1.00 0.00 O ATOM 0 H GLU A 28 1.516 -12.047 -7.405 1.00 0.00 H new ATOM 0 HA GLU A 28 4.343 -12.584 -7.978 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.855 -9.951 -8.181 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.330 -10.423 -9.000 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.642 -12.341 -9.938 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.500 -11.040 -9.671 1.00 0.00 H new ATOM 437 N ASP A 29 5.356 -10.800 -6.350 1.00 0.00 N ATOM 438 CA ASP A 29 5.966 -10.167 -5.188 1.00 0.00 C ATOM 439 C ASP A 29 5.430 -8.747 -5.011 1.00 0.00 C ATOM 440 O ASP A 29 5.699 -7.871 -5.833 1.00 0.00 O ATOM 441 CB ASP A 29 7.487 -10.131 -5.341 1.00 0.00 C ATOM 442 CG ASP A 29 8.173 -11.235 -4.562 1.00 0.00 C ATOM 443 OD1 ASP A 29 7.850 -11.407 -3.368 1.00 0.00 O ATOM 444 OD2 ASP A 29 9.034 -11.928 -5.145 1.00 0.00 O ATOM 0 H ASP A 29 5.962 -10.852 -7.169 1.00 0.00 H new ATOM 0 HA ASP A 29 5.711 -10.753 -4.305 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.745 -10.220 -6.396 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.861 -9.165 -5.002 1.00 0.00 H new ATOM 449 N PRO A 30 4.647 -8.497 -3.946 1.00 0.00 N ATOM 450 CA PRO A 30 4.080 -7.171 -3.687 1.00 0.00 C ATOM 451 C PRO A 30 5.153 -6.093 -3.630 1.00 0.00 C ATOM 452 O PRO A 30 4.952 -4.977 -4.108 1.00 0.00 O ATOM 453 CB PRO A 30 3.402 -7.320 -2.325 1.00 0.00 C ATOM 454 CG PRO A 30 3.150 -8.782 -2.178 1.00 0.00 C ATOM 455 CD PRO A 30 4.265 -9.472 -2.910 1.00 0.00 C ATOM 0 HA PRO A 30 3.397 -6.861 -4.478 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.040 -6.947 -1.524 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.472 -6.753 -2.283 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.136 -9.071 -1.127 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.181 -9.055 -2.597 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.099 -9.702 -2.247 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.936 -10.415 -3.347 1.00 0.00 H new ATOM 463 N LYS A 31 6.302 -6.435 -3.051 1.00 0.00 N ATOM 464 CA LYS A 31 7.413 -5.498 -2.949 1.00 0.00 C ATOM 465 C LYS A 31 7.684 -4.850 -4.302 1.00 0.00 C ATOM 466 O LYS A 31 7.948 -3.650 -4.387 1.00 0.00 O ATOM 467 CB LYS A 31 8.663 -6.214 -2.439 1.00 0.00 C ATOM 468 CG LYS A 31 9.101 -5.760 -1.054 1.00 0.00 C ATOM 469 CD LYS A 31 10.224 -4.738 -1.131 1.00 0.00 C ATOM 470 CE LYS A 31 11.566 -5.357 -0.772 1.00 0.00 C ATOM 471 NZ LYS A 31 12.673 -4.365 -0.850 1.00 0.00 N ATOM 0 H LYS A 31 6.486 -7.353 -2.647 1.00 0.00 H new ATOM 0 HA LYS A 31 7.147 -4.716 -2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.474 -7.287 -2.418 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.479 -6.048 -3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.251 -5.329 -0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.432 -6.622 -0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.271 -4.323 -2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.011 -3.910 -0.454 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.518 -5.769 0.236 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.775 -6.188 -1.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.571 -4.826 -0.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.736 -3.990 -1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.487 -3.585 -0.188 1.00 0.00 H new ATOM 485 N ASP A 32 7.565 -5.645 -5.359 1.00 0.00 N ATOM 486 CA ASP A 32 7.722 -5.134 -6.712 1.00 0.00 C ATOM 487 C ASP A 32 6.564 -4.203 -7.039 1.00 0.00 C ATOM 488 O ASP A 32 6.750 -3.149 -7.650 1.00 0.00 O ATOM 489 CB ASP A 32 7.775 -6.283 -7.719 1.00 0.00 C ATOM 490 CG ASP A 32 9.132 -6.405 -8.385 1.00 0.00 C ATOM 491 OD1 ASP A 32 10.120 -5.900 -7.813 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.205 -7.005 -9.477 1.00 0.00 O ATOM 0 H ASP A 32 7.361 -6.643 -5.304 1.00 0.00 H new ATOM 0 HA ASP A 32 8.660 -4.582 -6.775 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.536 -7.218 -7.212 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.011 -6.130 -8.482 1.00 0.00 H new ATOM 497 N VAL A 33 5.369 -4.583 -6.592 1.00 0.00 N ATOM 498 CA VAL A 33 4.188 -3.757 -6.784 1.00 0.00 C ATOM 499 C VAL A 33 4.400 -2.394 -6.146 1.00 0.00 C ATOM 500 O VAL A 33 4.104 -1.366 -6.748 1.00 0.00 O ATOM 501 CB VAL A 33 2.927 -4.399 -6.175 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.714 -3.507 -6.406 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.700 -5.791 -6.747 1.00 0.00 C ATOM 0 H VAL A 33 5.197 -5.457 -6.095 1.00 0.00 H new ATOM 0 HA VAL A 33 4.037 -3.657 -7.859 1.00 0.00 H new ATOM 0 HB VAL A 33 3.075 -4.501 -5.100 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.831 -3.974 -5.970 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.881 -2.537 -5.937 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.561 -3.371 -7.477 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.804 -6.225 -6.303 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.573 -5.724 -7.828 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.560 -6.422 -6.521 1.00 0.00 H new ATOM 513 N LEU A 34 4.937 -2.396 -4.929 1.00 0.00 N ATOM 514 CA LEU A 34 5.208 -1.157 -4.208 1.00 0.00 C ATOM 515 C LEU A 34 5.949 -0.173 -5.100 1.00 0.00 C ATOM 516 O LEU A 34 5.575 0.996 -5.199 1.00 0.00 O ATOM 517 CB LEU A 34 6.029 -1.442 -2.951 1.00 0.00 C ATOM 518 CG LEU A 34 5.219 -1.884 -1.729 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.571 -0.680 -1.063 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.163 -2.909 -2.116 1.00 0.00 C ATOM 0 H LEU A 34 5.193 -3.243 -4.421 1.00 0.00 H new ATOM 0 HA LEU A 34 4.256 -0.716 -3.915 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.760 -2.217 -3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.588 -0.544 -2.690 1.00 0.00 H new ATOM 0 HG LEU A 34 5.901 -2.353 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.998 -1.008 -0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.344 0.019 -0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.906 -0.187 -1.772 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.602 -3.206 -1.230 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.482 -2.472 -2.847 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.647 -3.784 -2.549 1.00 0.00 H new ATOM 532 N ASP A 35 6.987 -0.660 -5.769 1.00 0.00 N ATOM 533 CA ASP A 35 7.747 0.175 -6.685 1.00 0.00 C ATOM 534 C ASP A 35 6.813 0.766 -7.734 1.00 0.00 C ATOM 535 O ASP A 35 7.010 1.886 -8.203 1.00 0.00 O ATOM 536 CB ASP A 35 8.854 -0.637 -7.359 1.00 0.00 C ATOM 537 CG ASP A 35 10.061 0.212 -7.707 1.00 0.00 C ATOM 538 OD1 ASP A 35 9.870 1.354 -8.176 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.199 -0.266 -7.513 1.00 0.00 O ATOM 0 H ASP A 35 7.318 -1.622 -5.694 1.00 0.00 H new ATOM 0 HA ASP A 35 8.212 0.984 -6.122 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.161 -1.447 -6.698 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.463 -1.097 -8.266 1.00 0.00 H new ATOM 544 N ASP A 36 5.777 0.003 -8.073 1.00 0.00 N ATOM 545 CA ASP A 36 4.776 0.444 -9.039 1.00 0.00 C ATOM 546 C ASP A 36 3.764 1.367 -8.368 1.00 0.00 C ATOM 547 O ASP A 36 3.417 2.422 -8.900 1.00 0.00 O ATOM 548 CB ASP A 36 4.058 -0.766 -9.645 1.00 0.00 C ATOM 549 CG ASP A 36 4.234 -0.849 -11.148 1.00 0.00 C ATOM 550 OD1 ASP A 36 4.577 0.183 -11.764 1.00 0.00 O ATOM 551 OD2 ASP A 36 4.030 -1.946 -11.710 1.00 0.00 O ATOM 0 H ASP A 36 5.609 -0.928 -7.691 1.00 0.00 H new ATOM 0 HA ASP A 36 5.279 0.993 -9.835 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.439 -1.678 -9.186 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.995 -0.710 -9.409 1.00 0.00 H new ATOM 556 N LEU A 37 3.307 0.963 -7.187 1.00 0.00 N ATOM 557 CA LEU A 37 2.355 1.748 -6.413 1.00 0.00 C ATOM 558 C LEU A 37 2.822 3.196 -6.300 1.00 0.00 C ATOM 559 O LEU A 37 2.099 4.126 -6.659 1.00 0.00 O ATOM 560 CB LEU A 37 2.197 1.142 -5.017 1.00 0.00 C ATOM 561 CG LEU A 37 1.255 -0.059 -4.924 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.880 -1.162 -4.082 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.085 0.361 -4.339 1.00 0.00 C ATOM 0 H LEU A 37 3.585 0.088 -6.743 1.00 0.00 H new ATOM 0 HA LEU A 37 1.393 1.732 -6.924 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.181 0.839 -4.658 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.836 1.918 -4.342 1.00 0.00 H new ATOM 0 HG LEU A 37 1.088 -0.445 -5.930 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.196 -2.009 -4.026 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.817 -1.481 -4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.075 -0.787 -3.077 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.744 -0.505 -4.280 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.066 0.771 -3.340 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.539 1.119 -4.977 1.00 0.00 H new ATOM 575 N GLY A 38 4.046 3.373 -5.812 1.00 0.00 N ATOM 576 CA GLY A 38 4.611 4.702 -5.681 1.00 0.00 C ATOM 577 C GLY A 38 4.542 5.238 -4.265 1.00 0.00 C ATOM 578 O GLY A 38 4.072 6.354 -4.041 1.00 0.00 O ATOM 0 H GLY A 38 4.657 2.617 -5.504 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.651 4.682 -6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.082 5.383 -6.348 1.00 0.00 H new ATOM 582 N LEU A 39 5.032 4.457 -3.308 1.00 0.00 N ATOM 583 CA LEU A 39 5.017 4.869 -1.908 1.00 0.00 C ATOM 584 C LEU A 39 6.398 4.717 -1.274 1.00 0.00 C ATOM 585 O LEU A 39 6.609 3.863 -0.412 1.00 0.00 O ATOM 586 CB LEU A 39 3.980 4.062 -1.113 1.00 0.00 C ATOM 587 CG LEU A 39 2.955 3.298 -1.955 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.622 2.131 -2.666 1.00 0.00 C ATOM 589 CD2 LEU A 39 1.807 2.812 -1.090 1.00 0.00 C ATOM 0 H LEU A 39 5.443 3.539 -3.475 1.00 0.00 H new ATOM 0 HA LEU A 39 4.739 5.923 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.508 3.349 -0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.445 4.743 -0.450 1.00 0.00 H new ATOM 0 HG LEU A 39 2.550 3.976 -2.706 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.882 1.596 -3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.411 2.505 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.052 1.454 -1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.090 2.272 -1.708 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.191 2.149 -0.315 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.315 3.666 -0.625 1.00 0.00 H new ATOM 601 N LYS A 40 7.336 5.558 -1.700 1.00 0.00 N ATOM 602 CA LYS A 40 8.690 5.530 -1.158 1.00 0.00 C ATOM 603 C LYS A 40 8.655 5.663 0.364 1.00 0.00 C ATOM 604 O LYS A 40 7.583 5.610 0.962 1.00 0.00 O ATOM 605 CB LYS A 40 9.524 6.656 -1.775 1.00 0.00 C ATOM 606 CG LYS A 40 9.847 6.436 -3.245 1.00 0.00 C ATOM 607 CD LYS A 40 11.039 5.509 -3.421 1.00 0.00 C ATOM 608 CE LYS A 40 11.828 5.846 -4.675 1.00 0.00 C ATOM 609 NZ LYS A 40 11.764 4.751 -5.683 1.00 0.00 N ATOM 0 H LYS A 40 7.183 6.266 -2.418 1.00 0.00 H new ATOM 0 HA LYS A 40 9.151 4.575 -1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.986 7.598 -1.666 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.455 6.755 -1.217 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.978 6.013 -3.750 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.057 7.394 -3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.690 5.583 -2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.693 4.477 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.439 6.765 -5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.868 6.035 -4.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.315 5.020 -6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.159 3.880 -5.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.774 4.588 -5.956 1.00 0.00 H new ATOM 623 N ARG A 41 9.831 5.822 0.980 1.00 0.00 N ATOM 624 CA ARG A 41 9.952 5.957 2.439 1.00 0.00 C ATOM 625 C ARG A 41 9.985 4.597 3.125 1.00 0.00 C ATOM 626 O ARG A 41 10.839 4.348 3.976 1.00 0.00 O ATOM 627 CB ARG A 41 8.814 6.802 3.031 1.00 0.00 C ATOM 628 CG ARG A 41 8.650 8.157 2.362 1.00 0.00 C ATOM 629 CD ARG A 41 7.224 8.673 2.480 1.00 0.00 C ATOM 630 NE ARG A 41 7.181 10.109 2.736 1.00 0.00 N ATOM 631 CZ ARG A 41 7.475 11.030 1.822 1.00 0.00 C ATOM 632 NH1 ARG A 41 7.834 10.662 0.600 1.00 0.00 N ATOM 633 NH2 ARG A 41 7.409 12.318 2.129 1.00 0.00 N ATOM 0 H ARG A 41 10.723 5.861 0.486 1.00 0.00 H new ATOM 0 HA ARG A 41 10.896 6.469 2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.879 6.248 2.945 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.999 6.951 4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.335 8.873 2.817 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.923 8.079 1.310 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.682 8.452 1.561 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.713 8.146 3.286 1.00 0.00 H new ATOM 0 HE ARG A 41 6.910 10.424 3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.885 9.672 0.360 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.059 11.369 -0.100 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.132 12.605 3.068 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.635 13.022 1.426 1.00 0.00 H new ATOM 647 N TYR A 42 9.021 3.738 2.780 1.00 0.00 N ATOM 648 CA TYR A 42 8.890 2.401 3.374 1.00 0.00 C ATOM 649 C TYR A 42 8.004 2.445 4.616 1.00 0.00 C ATOM 650 O TYR A 42 7.398 1.442 4.990 1.00 0.00 O ATOM 651 CB TYR A 42 10.255 1.789 3.720 1.00 0.00 C ATOM 652 CG TYR A 42 10.250 0.277 3.778 1.00 0.00 C ATOM 653 CD1 TYR A 42 9.642 -0.397 4.830 1.00 0.00 C ATOM 654 CD2 TYR A 42 10.864 -0.476 2.784 1.00 0.00 C ATOM 655 CE1 TYR A 42 9.640 -1.777 4.887 1.00 0.00 C ATOM 656 CE2 TYR A 42 10.866 -1.857 2.834 1.00 0.00 C ATOM 657 CZ TYR A 42 10.254 -2.502 3.888 1.00 0.00 C ATOM 658 OH TYR A 42 10.254 -3.877 3.942 1.00 0.00 O ATOM 0 H TYR A 42 8.309 3.949 2.081 1.00 0.00 H new ATOM 0 HA TYR A 42 8.421 1.763 2.625 1.00 0.00 H new ATOM 0 HB2 TYR A 42 10.986 2.112 2.979 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.584 2.179 4.683 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.163 0.168 5.616 1.00 0.00 H new ATOM 0 HD2 TYR A 42 11.347 0.026 1.959 1.00 0.00 H new ATOM 0 HE1 TYR A 42 9.160 -2.286 5.710 1.00 0.00 H new ATOM 0 HE2 TYR A 42 11.344 -2.428 2.052 1.00 0.00 H new ATOM 0 HH TYR A 42 10.727 -4.235 3.162 1.00 0.00 H new ATOM 668 N CYS A 43 7.910 3.619 5.242 1.00 0.00 N ATOM 669 CA CYS A 43 7.052 3.790 6.406 1.00 0.00 C ATOM 670 C CYS A 43 5.640 3.324 6.076 1.00 0.00 C ATOM 671 O CYS A 43 4.921 2.811 6.933 1.00 0.00 O ATOM 672 CB CYS A 43 7.039 5.257 6.840 1.00 0.00 C ATOM 673 SG CYS A 43 6.673 6.420 5.505 1.00 0.00 S ATOM 0 H CYS A 43 8.416 4.459 4.961 1.00 0.00 H new ATOM 0 HA CYS A 43 7.441 3.189 7.228 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.300 5.384 7.631 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.010 5.506 7.268 1.00 0.00 H new ATOM 0 HG CYS A 43 5.742 5.927 4.743 1.00 0.00 H new ATOM 678 N CYS A 44 5.274 3.475 4.807 1.00 0.00 N ATOM 679 CA CYS A 44 3.967 3.044 4.322 1.00 0.00 C ATOM 680 C CYS A 44 3.994 1.562 3.966 1.00 0.00 C ATOM 681 O CYS A 44 3.241 0.763 4.523 1.00 0.00 O ATOM 682 CB CYS A 44 3.565 3.851 3.083 1.00 0.00 C ATOM 683 SG CYS A 44 4.145 5.565 3.077 1.00 0.00 S ATOM 0 H CYS A 44 5.868 3.895 4.092 1.00 0.00 H new ATOM 0 HA CYS A 44 3.239 3.212 5.116 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.952 3.348 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.478 3.849 3.002 1.00 0.00 H new ATOM 0 HG CYS A 44 3.751 6.152 1.986 1.00 0.00 H new ATOM 688 N ARG A 45 4.870 1.205 3.028 1.00 0.00 N ATOM 689 CA ARG A 45 4.998 -0.178 2.569 1.00 0.00 C ATOM 690 C ARG A 45 4.993 -1.154 3.738 1.00 0.00 C ATOM 691 O ARG A 45 4.167 -2.062 3.794 1.00 0.00 O ATOM 692 CB ARG A 45 6.281 -0.357 1.756 1.00 0.00 C ATOM 693 CG ARG A 45 6.542 0.774 0.775 1.00 0.00 C ATOM 694 CD ARG A 45 7.541 0.366 -0.294 1.00 0.00 C ATOM 695 NE ARG A 45 7.734 1.415 -1.291 1.00 0.00 N ATOM 696 CZ ARG A 45 8.804 1.502 -2.075 1.00 0.00 C ATOM 697 NH1 ARG A 45 9.774 0.603 -1.978 1.00 0.00 N ATOM 698 NH2 ARG A 45 8.903 2.488 -2.956 1.00 0.00 N ATOM 0 H ARG A 45 5.505 1.858 2.569 1.00 0.00 H new ATOM 0 HA ARG A 45 4.137 -0.394 1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.126 -0.436 2.440 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.225 -1.297 1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.605 1.072 0.304 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.919 1.644 1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.497 0.130 0.174 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.194 -0.543 -0.786 1.00 0.00 H new ATOM 0 HE ARG A 45 7.006 2.122 -1.392 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.700 -0.156 -1.301 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.594 0.671 -2.580 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.158 3.180 -3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.724 2.554 -3.557 1.00 0.00 H new ATOM 712 N ARG A 46 5.915 -0.959 4.679 1.00 0.00 N ATOM 713 CA ARG A 46 6.013 -1.823 5.853 1.00 0.00 C ATOM 714 C ARG A 46 4.632 -2.130 6.429 1.00 0.00 C ATOM 715 O ARG A 46 4.385 -3.225 6.935 1.00 0.00 O ATOM 716 CB ARG A 46 6.886 -1.156 6.918 1.00 0.00 C ATOM 717 CG ARG A 46 6.419 0.238 7.307 1.00 0.00 C ATOM 718 CD ARG A 46 6.019 0.305 8.771 1.00 0.00 C ATOM 719 NE ARG A 46 7.157 0.090 9.659 1.00 0.00 N ATOM 720 CZ ARG A 46 7.184 0.484 10.929 1.00 0.00 C ATOM 721 NH1 ARG A 46 6.141 1.111 11.455 1.00 0.00 N ATOM 722 NH2 ARG A 46 8.256 0.252 11.674 1.00 0.00 N ATOM 0 H ARG A 46 6.606 -0.209 4.651 1.00 0.00 H new ATOM 0 HA ARG A 46 6.469 -2.764 5.546 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.902 -1.785 7.808 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.910 -1.097 6.550 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.216 0.956 7.114 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.572 0.526 6.684 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.574 1.278 8.981 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.255 -0.446 8.973 1.00 0.00 H new ATOM 0 HE ARG A 46 7.977 -0.389 9.285 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.315 1.293 10.885 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.165 1.412 12.429 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.061 -0.229 11.273 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.275 0.555 12.648 1.00 0.00 H new ATOM 736 N MET A 47 3.740 -1.149 6.346 1.00 0.00 N ATOM 737 CA MET A 47 2.379 -1.302 6.837 1.00 0.00 C ATOM 738 C MET A 47 1.472 -1.882 5.758 1.00 0.00 C ATOM 739 O MET A 47 0.486 -2.556 6.056 1.00 0.00 O ATOM 740 CB MET A 47 1.838 0.054 7.292 1.00 0.00 C ATOM 741 CG MET A 47 0.646 -0.044 8.228 1.00 0.00 C ATOM 742 SD MET A 47 -0.636 1.161 7.839 1.00 0.00 S ATOM 743 CE MET A 47 0.352 2.633 7.579 1.00 0.00 C ATOM 0 H MET A 47 3.939 -0.235 5.940 1.00 0.00 H new ATOM 0 HA MET A 47 2.394 -1.992 7.681 1.00 0.00 H new ATOM 0 HB2 MET A 47 2.636 0.604 7.791 1.00 0.00 H new ATOM 0 HB3 MET A 47 1.552 0.634 6.414 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.226 -1.048 8.172 1.00 0.00 H new ATOM 0 HG3 MET A 47 0.981 0.105 9.255 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.304 3.494 7.452 1.00 0.00 H new ATOM 0 HE2 MET A 47 0.999 2.794 8.441 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.963 2.508 6.685 1.00 0.00 H new ATOM 753 N LEU A 48 1.805 -1.597 4.503 1.00 0.00 N ATOM 754 CA LEU A 48 1.002 -2.052 3.374 1.00 0.00 C ATOM 755 C LEU A 48 1.397 -3.451 2.914 1.00 0.00 C ATOM 756 O LEU A 48 0.607 -4.390 3.020 1.00 0.00 O ATOM 757 CB LEU A 48 1.130 -1.078 2.203 1.00 0.00 C ATOM 758 CG LEU A 48 0.911 0.390 2.562 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.670 1.294 1.605 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.572 0.725 2.554 1.00 0.00 C ATOM 0 H LEU A 48 2.627 -1.052 4.242 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.033 -2.089 3.714 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.123 -1.186 1.766 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.411 -1.360 1.434 1.00 0.00 H new ATOM 0 HG LEU A 48 1.295 0.559 3.568 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.501 2.336 1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.736 1.072 1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.318 1.124 0.587 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.709 1.775 2.812 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.982 0.539 1.561 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.090 0.102 3.283 1.00 0.00 H new ATOM 772 N ILE A 49 2.607 -3.579 2.362 1.00 0.00 N ATOM 773 CA ILE A 49 3.083 -4.861 1.827 1.00 0.00 C ATOM 774 C ILE A 49 2.673 -6.037 2.709 1.00 0.00 C ATOM 775 O ILE A 49 2.411 -7.134 2.216 1.00 0.00 O ATOM 776 CB ILE A 49 4.615 -4.883 1.652 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.309 -4.291 2.879 1.00 0.00 C ATOM 778 CG2 ILE A 49 5.018 -4.131 0.395 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.460 -5.132 3.384 1.00 0.00 C ATOM 0 H ILE A 49 3.275 -2.813 2.273 1.00 0.00 H new ATOM 0 HA ILE A 49 2.611 -4.965 0.850 1.00 0.00 H new ATOM 0 HB ILE A 49 4.932 -5.921 1.549 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.677 -3.295 2.633 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.578 -4.172 3.678 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.102 -4.157 0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.556 -4.600 -0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.685 -3.096 0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.906 -4.653 4.255 1.00 0.00 H new ATOM 0 HD12 ILE A 49 6.094 -6.121 3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.211 -5.230 2.600 1.00 0.00 H new ATOM 791 N SER A 50 2.601 -5.796 4.011 1.00 0.00 N ATOM 792 CA SER A 50 2.218 -6.834 4.959 1.00 0.00 C ATOM 793 C SER A 50 0.699 -6.931 5.086 1.00 0.00 C ATOM 794 O SER A 50 0.103 -7.951 4.745 1.00 0.00 O ATOM 795 CB SER A 50 2.838 -6.558 6.330 1.00 0.00 C ATOM 796 OG SER A 50 3.645 -7.641 6.753 1.00 0.00 O ATOM 0 H SER A 50 2.803 -4.891 4.435 1.00 0.00 H new ATOM 0 HA SER A 50 2.592 -7.786 4.582 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.438 -5.649 6.284 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.048 -6.382 7.061 1.00 0.00 H new ATOM 0 HG SER A 50 4.031 -7.438 7.631 1.00 0.00 H new ATOM 802 N HIS A 51 0.080 -5.868 5.592 1.00 0.00 N ATOM 803 CA HIS A 51 -1.365 -5.847 5.788 1.00 0.00 C ATOM 804 C HIS A 51 -2.097 -5.377 4.532 1.00 0.00 C ATOM 805 O HIS A 51 -2.667 -6.188 3.801 1.00 0.00 O ATOM 806 CB HIS A 51 -1.723 -4.943 6.969 1.00 0.00 C ATOM 807 CG HIS A 51 -3.197 -4.798 7.190 1.00 0.00 C ATOM 808 ND1 HIS A 51 -4.063 -5.840 6.957 1.00 0.00 N ATOM 809 CD2 HIS A 51 -3.901 -3.725 7.625 1.00 0.00 C ATOM 810 CE1 HIS A 51 -5.267 -5.382 7.250 1.00 0.00 C ATOM 811 NE2 HIS A 51 -5.217 -4.106 7.659 1.00 0.00 N ATOM 0 H HIS A 51 0.556 -5.011 5.873 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.685 -6.867 6.001 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.266 -5.344 7.874 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.290 -3.956 6.804 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -3.502 -2.758 7.893 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -6.175 -5.961 7.170 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -6.009 -3.528 7.942 1.00 0.00 H new ATOM 819 N VAL A 52 -2.087 -4.060 4.299 1.00 0.00 N ATOM 820 CA VAL A 52 -2.768 -3.447 3.150 1.00 0.00 C ATOM 821 C VAL A 52 -4.061 -4.181 2.784 1.00 0.00 C ATOM 822 O VAL A 52 -4.042 -5.172 2.055 1.00 0.00 O ATOM 823 CB VAL A 52 -1.851 -3.368 1.909 1.00 0.00 C ATOM 824 CG1 VAL A 52 -1.490 -4.752 1.396 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.509 -2.538 0.818 1.00 0.00 C ATOM 0 H VAL A 52 -1.608 -3.389 4.900 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.023 -2.434 3.462 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.923 -2.879 2.205 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.844 -4.659 0.523 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.967 -5.305 2.177 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.399 -5.286 1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.851 -2.491 -0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.455 -2.997 0.532 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.693 -1.530 1.189 1.00 0.00 H new