USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=12 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 37:sc= 1.12 USER MOD Set 1.2: A 9 CYS SG : rot 64:sc= -0.496 USER MOD Set 1.3: A 43 CYS SG : rot 109:sc= 0.738 USER MOD Set 1.4: A 44 CYS SG : rot -3:sc= 0.565 USER MOD Single : A 8 SER OG : rot 21:sc= 1.04 USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.108 (180deg=-0.495) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0643 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.219 K(o=-0.22,f=-2.6!) USER MOD Single : A 20 TYR OH : rot -158:sc= 0.452 USER MOD Single : A 21 GLN : amide:sc= -0.0873 X(o=-0.087,f=-0.48) 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 163:sc= -0.928 (180deg=-2.34) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.23 X(o=-0.23,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.377 5.767 7.615 1.00 0.00 N ATOM 92 CA CYS A 6 1.069 6.244 6.424 1.00 0.00 C ATOM 93 C CYS A 6 0.771 5.348 5.229 1.00 0.00 C ATOM 94 O CYS A 6 1.282 4.234 5.132 1.00 0.00 O ATOM 95 CB CYS A 6 2.578 6.298 6.671 1.00 0.00 C ATOM 96 SG CYS A 6 3.293 7.951 6.506 1.00 0.00 S ATOM 0 HA CYS A 6 0.709 7.249 6.203 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.785 5.922 7.673 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.075 5.627 5.970 1.00 0.00 H new ATOM 0 HG CYS A 6 2.457 8.833 6.967 1.00 0.00 H new ATOM 101 N LEU A 7 -0.070 5.841 4.328 1.00 0.00 N ATOM 102 CA LEU A 7 -0.434 5.107 3.128 1.00 0.00 C ATOM 103 C LEU A 7 -0.320 6.016 1.911 1.00 0.00 C ATOM 104 O LEU A 7 -1.160 5.980 1.014 1.00 0.00 O ATOM 105 CB LEU A 7 -1.866 4.576 3.236 1.00 0.00 C ATOM 106 CG LEU A 7 -2.172 3.647 4.418 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.992 2.754 4.764 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.582 4.464 5.627 1.00 0.00 C ATOM 0 H LEU A 7 -0.515 6.755 4.410 1.00 0.00 H new ATOM 0 HA LEU A 7 0.247 4.263 3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.542 5.430 3.291 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.101 4.043 2.315 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.995 2.997 4.121 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.255 2.114 5.606 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.739 2.135 3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.134 3.371 5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.797 3.796 6.461 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.771 5.139 5.902 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.473 5.045 5.388 1.00 0.00 H new ATOM 120 N SER A 8 0.705 6.857 1.908 1.00 0.00 N ATOM 121 CA SER A 8 0.927 7.793 0.812 1.00 0.00 C ATOM 122 C SER A 8 2.273 8.495 0.961 1.00 0.00 C ATOM 123 O SER A 8 3.214 8.221 0.217 1.00 0.00 O ATOM 124 CB SER A 8 -0.199 8.826 0.763 1.00 0.00 C ATOM 125 OG SER A 8 -1.366 8.282 0.171 1.00 0.00 O ATOM 0 H SER A 8 1.398 6.911 2.654 1.00 0.00 H new ATOM 0 HA SER A 8 0.934 7.229 -0.121 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.426 9.169 1.772 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.128 9.698 0.196 1.00 0.00 H new ATOM 0 HG SER A 8 -1.331 7.304 0.218 1.00 0.00 H new ATOM 131 N CYS A 9 2.357 9.402 1.931 1.00 0.00 N ATOM 132 CA CYS A 9 3.589 10.140 2.186 1.00 0.00 C ATOM 133 C CYS A 9 3.875 11.161 1.084 1.00 0.00 C ATOM 134 O CYS A 9 4.982 11.690 0.995 1.00 0.00 O ATOM 135 CB CYS A 9 4.769 9.172 2.313 1.00 0.00 C ATOM 136 SG CYS A 9 5.558 9.178 3.939 1.00 0.00 S ATOM 0 H CYS A 9 1.585 9.643 2.553 1.00 0.00 H new ATOM 0 HA CYS A 9 3.459 10.682 3.123 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.422 8.162 2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.514 9.424 1.559 1.00 0.00 H new ATOM 0 HG CYS A 9 4.713 8.757 4.833 1.00 0.00 H new ATOM 141 N GLY A 10 2.875 11.441 0.251 1.00 0.00 N ATOM 142 CA GLY A 10 3.056 12.400 -0.823 1.00 0.00 C ATOM 143 C GLY A 10 2.355 11.980 -2.097 1.00 0.00 C ATOM 144 O GLY A 10 1.938 12.823 -2.891 1.00 0.00 O ATOM 0 H GLY A 10 1.946 11.022 0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.677 13.372 -0.506 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.121 12.523 -1.021 1.00 0.00 H new ATOM 148 N LYS A 11 2.228 10.673 -2.295 1.00 0.00 N ATOM 149 CA LYS A 11 1.573 10.146 -3.483 1.00 0.00 C ATOM 150 C LYS A 11 0.458 9.175 -3.107 1.00 0.00 C ATOM 151 O LYS A 11 0.586 8.406 -2.155 1.00 0.00 O ATOM 152 CB LYS A 11 2.592 9.450 -4.387 1.00 0.00 C ATOM 153 CG LYS A 11 2.733 10.106 -5.748 1.00 0.00 C ATOM 154 CD LYS A 11 3.100 11.566 -5.609 1.00 0.00 C ATOM 155 CE LYS A 11 3.391 12.203 -6.957 1.00 0.00 C ATOM 156 NZ LYS A 11 4.489 11.502 -7.679 1.00 0.00 N ATOM 0 H LYS A 11 2.570 9.961 -1.649 1.00 0.00 H new ATOM 0 HA LYS A 11 1.131 10.983 -4.024 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.563 9.445 -3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.297 8.409 -4.522 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.497 9.589 -6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.797 10.013 -6.299 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.285 12.101 -5.122 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.974 11.662 -4.965 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.488 12.188 -7.568 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.661 13.249 -6.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.852 12.114 -8.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.258 11.283 -7.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.125 10.619 -8.091 1.00 0.00 H new ATOM 170 N PRO A 12 -0.660 9.205 -3.853 1.00 0.00 N ATOM 171 CA PRO A 12 -1.803 8.324 -3.593 1.00 0.00 C ATOM 172 C PRO A 12 -1.450 6.851 -3.770 1.00 0.00 C ATOM 173 O PRO A 12 -0.746 6.480 -4.708 1.00 0.00 O ATOM 174 CB PRO A 12 -2.842 8.754 -4.634 1.00 0.00 C ATOM 175 CG PRO A 12 -2.064 9.452 -5.698 1.00 0.00 C ATOM 176 CD PRO A 12 -0.894 10.090 -5.006 1.00 0.00 C ATOM 0 HA PRO A 12 -2.155 8.413 -2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.375 7.893 -5.037 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.589 9.415 -4.195 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.730 8.749 -6.461 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.676 10.201 -6.200 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.021 10.142 -5.657 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.119 11.109 -4.692 1.00 0.00 H new ATOM 184 N VAL A 13 -1.944 6.018 -2.860 1.00 0.00 N ATOM 185 CA VAL A 13 -1.682 4.584 -2.913 1.00 0.00 C ATOM 186 C VAL A 13 -2.951 3.808 -3.265 1.00 0.00 C ATOM 187 O VAL A 13 -2.896 2.768 -3.921 1.00 0.00 O ATOM 188 CB VAL A 13 -1.112 4.067 -1.571 1.00 0.00 C ATOM 189 CG1 VAL A 13 0.058 4.929 -1.118 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.190 4.033 -0.494 1.00 0.00 C ATOM 0 H VAL A 13 -2.528 6.311 -2.077 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.939 4.420 -3.693 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.756 3.049 -1.729 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.445 4.549 -0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.846 4.898 -1.871 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.278 5.958 -0.986 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.761 3.666 0.438 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.584 5.038 -0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.997 3.371 -0.808 1.00 0.00 H new ATOM 200 N SER A 14 -4.092 4.320 -2.810 1.00 0.00 N ATOM 201 CA SER A 14 -5.377 3.676 -3.056 1.00 0.00 C ATOM 202 C SER A 14 -5.572 3.377 -4.538 1.00 0.00 C ATOM 203 O SER A 14 -5.941 2.265 -4.914 1.00 0.00 O ATOM 204 CB SER A 14 -6.517 4.563 -2.551 1.00 0.00 C ATOM 205 OG SER A 14 -6.127 5.286 -1.396 1.00 0.00 O ATOM 0 H SER A 14 -4.151 5.182 -2.267 1.00 0.00 H new ATOM 0 HA SER A 14 -5.386 2.731 -2.514 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.816 5.258 -3.335 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.387 3.947 -2.322 1.00 0.00 H new ATOM 0 HG SER A 14 -6.872 5.846 -1.094 1.00 0.00 H new ATOM 211 N ALA A 15 -5.335 4.375 -5.378 1.00 0.00 N ATOM 212 CA ALA A 15 -5.485 4.208 -6.817 1.00 0.00 C ATOM 213 C ALA A 15 -4.598 3.077 -7.326 1.00 0.00 C ATOM 214 O ALA A 15 -4.954 2.365 -8.264 1.00 0.00 O ATOM 215 CB ALA A 15 -5.157 5.506 -7.537 1.00 0.00 C ATOM 0 H ALA A 15 -5.039 5.307 -5.089 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.523 3.947 -7.025 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.274 5.365 -8.612 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.833 6.291 -7.198 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.129 5.794 -7.318 1.00 0.00 H new ATOM 221 N TYR A 16 -3.437 2.919 -6.697 1.00 0.00 N ATOM 222 CA TYR A 16 -2.482 1.894 -7.088 1.00 0.00 C ATOM 223 C TYR A 16 -2.760 0.570 -6.384 1.00 0.00 C ATOM 224 O TYR A 16 -2.376 -0.494 -6.873 1.00 0.00 O ATOM 225 CB TYR A 16 -1.069 2.370 -6.772 1.00 0.00 C ATOM 226 CG TYR A 16 -0.434 3.149 -7.901 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.208 2.497 -8.947 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.500 4.537 -7.936 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.786 3.206 -9.982 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.075 5.253 -8.969 1.00 0.00 C ATOM 231 CZ TYR A 16 0.716 4.583 -9.990 1.00 0.00 C ATOM 232 OH TYR A 16 1.287 5.292 -11.021 1.00 0.00 O ATOM 0 H TYR A 16 -3.136 3.493 -5.910 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.583 1.724 -8.160 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.095 2.994 -5.879 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.446 1.507 -6.540 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.256 1.418 -8.951 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.009 5.065 -7.143 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.291 2.684 -10.782 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.023 6.332 -8.977 1.00 0.00 H new ATOM 0 HH TYR A 16 1.147 6.251 -10.875 1.00 0.00 H new ATOM 242 N PHE A 17 -3.428 0.635 -5.235 1.00 0.00 N ATOM 243 CA PHE A 17 -3.755 -0.570 -4.467 1.00 0.00 C ATOM 244 C PHE A 17 -4.278 -1.674 -5.381 1.00 0.00 C ATOM 245 O PHE A 17 -4.023 -2.856 -5.152 1.00 0.00 O ATOM 246 CB PHE A 17 -4.793 -0.255 -3.383 1.00 0.00 C ATOM 247 CG PHE A 17 -4.212 0.241 -2.083 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.874 0.599 -1.980 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.017 0.356 -0.961 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.353 1.051 -0.784 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.501 0.812 0.236 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.169 1.161 0.325 1.00 0.00 C ATOM 0 H PHE A 17 -3.754 1.505 -4.814 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.840 -0.919 -3.989 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.484 0.496 -3.767 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.377 -1.154 -3.185 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.233 0.523 -2.846 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.061 0.086 -1.023 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.309 1.318 -0.716 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.140 0.895 1.103 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.765 1.520 1.260 1.00 0.00 H new ATOM 262 N ASN A 18 -4.994 -1.276 -6.428 1.00 0.00 N ATOM 263 CA ASN A 18 -5.521 -2.232 -7.393 1.00 0.00 C ATOM 264 C ASN A 18 -4.390 -3.072 -7.972 1.00 0.00 C ATOM 265 O ASN A 18 -4.531 -4.282 -8.154 1.00 0.00 O ATOM 266 CB ASN A 18 -6.265 -1.504 -8.515 1.00 0.00 C ATOM 267 CG ASN A 18 -7.751 -1.381 -8.238 1.00 0.00 C ATOM 268 OD1 ASN A 18 -8.299 -2.097 -7.399 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.412 -0.471 -8.943 1.00 0.00 N ATOM 0 H ASN A 18 -5.221 -0.302 -6.629 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.223 -2.891 -6.881 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.839 -0.509 -8.644 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.116 -2.039 -9.453 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.414 -0.344 -8.800 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.918 0.101 -9.628 1.00 0.00 H new ATOM 276 N GLU A 19 -3.258 -2.426 -8.241 1.00 0.00 N ATOM 277 CA GLU A 19 -2.090 -3.119 -8.767 1.00 0.00 C ATOM 278 C GLU A 19 -1.625 -4.185 -7.784 1.00 0.00 C ATOM 279 O GLU A 19 -1.472 -5.353 -8.143 1.00 0.00 O ATOM 280 CB GLU A 19 -0.956 -2.128 -9.044 1.00 0.00 C ATOM 281 CG GLU A 19 -0.115 -2.491 -10.258 1.00 0.00 C ATOM 282 CD GLU A 19 -0.831 -2.223 -11.566 1.00 0.00 C ATOM 283 OE1 GLU A 19 -1.979 -1.731 -11.526 1.00 0.00 O ATOM 284 OE2 GLU A 19 -0.246 -2.505 -12.633 1.00 0.00 O ATOM 0 H GLU A 19 -3.127 -1.424 -8.103 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.367 -3.600 -9.705 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.380 -1.135 -9.190 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.310 -2.073 -8.168 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.815 -1.922 -10.234 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.155 -3.546 -10.206 1.00 0.00 H new ATOM 291 N TYR A 20 -1.431 -3.780 -6.532 1.00 0.00 N ATOM 292 CA TYR A 20 -1.034 -4.712 -5.483 1.00 0.00 C ATOM 293 C TYR A 20 -2.002 -5.888 -5.444 1.00 0.00 C ATOM 294 O TYR A 20 -1.593 -7.049 -5.451 1.00 0.00 O ATOM 295 CB TYR A 20 -1.013 -3.997 -4.129 1.00 0.00 C ATOM 296 CG TYR A 20 -0.886 -4.924 -2.939 1.00 0.00 C ATOM 297 CD1 TYR A 20 -2.008 -5.528 -2.385 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.351 -5.188 -2.365 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.900 -6.374 -1.297 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.467 -6.031 -1.276 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.661 -6.622 -0.747 1.00 0.00 C ATOM 302 OH TYR A 20 -0.549 -7.463 0.336 1.00 0.00 O ATOM 0 H TYR A 20 -1.542 -2.815 -6.220 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.033 -5.086 -5.696 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.182 -3.292 -4.116 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.928 -3.414 -4.025 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.981 -5.333 -2.812 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.237 -4.727 -2.776 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.782 -6.838 -0.880 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.436 -6.226 -0.841 1.00 0.00 H new ATOM 0 HH TYR A 20 0.281 -7.267 0.818 1.00 0.00 H new ATOM 312 N GLN A 21 -3.288 -5.569 -5.433 1.00 0.00 N ATOM 313 CA GLN A 21 -4.330 -6.586 -5.429 1.00 0.00 C ATOM 314 C GLN A 21 -4.123 -7.572 -6.571 1.00 0.00 C ATOM 315 O GLN A 21 -3.761 -8.729 -6.352 1.00 0.00 O ATOM 316 CB GLN A 21 -5.701 -5.935 -5.558 1.00 0.00 C ATOM 317 CG GLN A 21 -6.836 -6.938 -5.599 1.00 0.00 C ATOM 318 CD GLN A 21 -6.820 -7.891 -4.421 1.00 0.00 C ATOM 319 OE1 GLN A 21 -6.207 -8.957 -4.478 1.00 0.00 O ATOM 320 NE2 GLN A 21 -7.496 -7.511 -3.342 1.00 0.00 N ATOM 0 H GLN A 21 -3.636 -4.610 -5.427 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.275 -7.126 -4.484 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.854 -5.256 -4.719 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.725 -5.331 -6.465 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.786 -6.404 -5.616 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.776 -7.511 -6.525 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.990 -6.619 -3.338 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -7.521 -8.112 -2.518 1.00 0.00 H new ATOM 329 N ARG A 22 -4.340 -7.097 -7.795 1.00 0.00 N ATOM 330 CA ARG A 22 -4.182 -7.926 -8.987 1.00 0.00 C ATOM 331 C ARG A 22 -2.897 -8.749 -8.927 1.00 0.00 C ATOM 332 O ARG A 22 -2.920 -9.966 -9.113 1.00 0.00 O ATOM 333 CB ARG A 22 -4.177 -7.046 -10.239 1.00 0.00 C ATOM 334 CG ARG A 22 -3.924 -7.815 -11.525 1.00 0.00 C ATOM 335 CD ARG A 22 -5.125 -8.663 -11.914 1.00 0.00 C ATOM 336 NE ARG A 22 -4.847 -9.504 -13.075 1.00 0.00 N ATOM 337 CZ ARG A 22 -4.791 -9.044 -14.320 1.00 0.00 C ATOM 338 NH1 ARG A 22 -4.992 -7.756 -14.563 1.00 0.00 N ATOM 339 NH2 ARG A 22 -4.532 -9.871 -15.324 1.00 0.00 N ATOM 0 H ARG A 22 -4.627 -6.137 -7.988 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.024 -8.616 -9.030 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.136 -6.533 -10.316 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.412 -6.277 -10.129 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.696 -7.116 -12.329 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.050 -8.455 -11.401 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.413 -9.292 -11.071 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.973 -8.013 -12.132 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.687 -10.500 -12.922 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.190 -7.117 -13.793 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.949 -7.405 -15.520 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.375 -10.862 -15.141 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.489 -9.516 -16.279 1.00 0.00 H new ATOM 353 N ARG A 23 -1.777 -8.080 -8.665 1.00 0.00 N ATOM 354 CA ARG A 23 -0.488 -8.757 -8.580 1.00 0.00 C ATOM 355 C ARG A 23 -0.486 -9.782 -7.451 1.00 0.00 C ATOM 356 O ARG A 23 -0.382 -10.985 -7.691 1.00 0.00 O ATOM 357 CB ARG A 23 0.639 -7.743 -8.366 1.00 0.00 C ATOM 358 CG ARG A 23 1.425 -7.434 -9.629 1.00 0.00 C ATOM 359 CD ARG A 23 0.612 -6.593 -10.600 1.00 0.00 C ATOM 360 NE ARG A 23 0.748 -7.062 -11.977 1.00 0.00 N ATOM 361 CZ ARG A 23 0.488 -6.309 -13.040 1.00 0.00 C ATOM 362 NH1 ARG A 23 0.081 -5.056 -12.884 1.00 0.00 N ATOM 363 NH2 ARG A 23 0.635 -6.805 -14.261 1.00 0.00 N ATOM 0 H ARG A 23 -1.737 -7.073 -8.508 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.320 -9.278 -9.523 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.215 -6.818 -7.976 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.322 -8.125 -7.607 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.342 -6.906 -9.368 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.720 -8.365 -10.112 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.438 -6.619 -10.310 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.935 -5.554 -10.537 1.00 0.00 H new ATOM 0 HE ARG A 23 1.060 -8.021 -12.131 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.033 -4.670 -11.947 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.118 -4.479 -13.701 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.949 -7.768 -14.386 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.434 -6.224 -15.075 1.00 0.00 H new ATOM 377 N VAL A 24 -0.607 -9.297 -6.220 1.00 0.00 N ATOM 378 CA VAL A 24 -0.620 -10.169 -5.051 1.00 0.00 C ATOM 379 C VAL A 24 -1.591 -11.331 -5.240 1.00 0.00 C ATOM 380 O VAL A 24 -1.365 -12.430 -4.734 1.00 0.00 O ATOM 381 CB VAL A 24 -1.008 -9.394 -3.777 1.00 0.00 C ATOM 382 CG1 VAL A 24 -0.987 -10.313 -2.566 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.082 -8.206 -3.570 1.00 0.00 C ATOM 0 H VAL A 24 -0.698 -8.304 -6.006 1.00 0.00 H new ATOM 0 HA VAL A 24 0.391 -10.559 -4.938 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.023 -9.016 -3.900 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.264 -9.748 -1.676 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.697 -11.127 -2.714 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.015 -10.724 -2.438 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.372 -7.672 -2.665 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.945 -8.558 -3.470 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.154 -7.535 -4.426 1.00 0.00 H new ATOM 393 N ALA A 25 -2.671 -11.083 -5.973 1.00 0.00 N ATOM 394 CA ALA A 25 -3.671 -12.111 -6.234 1.00 0.00 C ATOM 395 C ALA A 25 -3.050 -13.306 -6.950 1.00 0.00 C ATOM 396 O ALA A 25 -3.058 -14.424 -6.436 1.00 0.00 O ATOM 397 CB ALA A 25 -4.818 -11.537 -7.052 1.00 0.00 C ATOM 0 H ALA A 25 -2.876 -10.178 -6.397 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.063 -12.456 -5.277 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.557 -12.316 -7.239 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.284 -10.720 -6.502 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.436 -11.163 -8.002 1.00 0.00 H new ATOM 403 N ASP A 26 -2.510 -13.059 -8.139 1.00 0.00 N ATOM 404 CA ASP A 26 -1.880 -14.112 -8.926 1.00 0.00 C ATOM 405 C ASP A 26 -0.697 -14.715 -8.180 1.00 0.00 C ATOM 406 O ASP A 26 -0.384 -15.895 -8.340 1.00 0.00 O ATOM 407 CB ASP A 26 -1.414 -13.556 -10.274 1.00 0.00 C ATOM 408 CG ASP A 26 -1.195 -14.646 -11.304 1.00 0.00 C ATOM 409 OD1 ASP A 26 -0.967 -15.806 -10.901 1.00 0.00 O ATOM 410 OD2 ASP A 26 -1.254 -14.340 -12.513 1.00 0.00 O ATOM 0 H ASP A 26 -2.496 -12.139 -8.578 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.618 -14.896 -9.096 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.155 -12.850 -10.648 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.487 -13.001 -10.134 1.00 0.00 H new ATOM 415 N GLY A 27 -0.038 -13.897 -7.367 1.00 0.00 N ATOM 416 CA GLY A 27 1.106 -14.367 -6.608 1.00 0.00 C ATOM 417 C GLY A 27 2.382 -13.626 -6.957 1.00 0.00 C ATOM 418 O GLY A 27 3.479 -14.169 -6.824 1.00 0.00 O ATOM 0 H GLY A 27 -0.276 -12.916 -7.220 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.903 -14.252 -5.543 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.247 -15.432 -6.792 1.00 0.00 H new ATOM 422 N GLU A 28 2.240 -12.382 -7.405 1.00 0.00 N ATOM 423 CA GLU A 28 3.391 -11.567 -7.769 1.00 0.00 C ATOM 424 C GLU A 28 3.979 -10.880 -6.542 1.00 0.00 C ATOM 425 O GLU A 28 3.255 -10.519 -5.614 1.00 0.00 O ATOM 426 CB GLU A 28 2.993 -10.521 -8.811 1.00 0.00 C ATOM 427 CG GLU A 28 2.421 -11.116 -10.087 1.00 0.00 C ATOM 428 CD GLU A 28 2.970 -10.455 -11.337 1.00 0.00 C ATOM 429 OE1 GLU A 28 4.208 -10.410 -11.490 1.00 0.00 O ATOM 430 OE2 GLU A 28 2.160 -9.981 -12.161 1.00 0.00 O ATOM 0 H GLU A 28 1.339 -11.918 -7.524 1.00 0.00 H new ATOM 0 HA GLU A 28 4.150 -12.223 -8.195 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.257 -9.847 -8.373 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.867 -9.920 -9.061 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.643 -12.183 -10.117 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.336 -11.017 -10.075 1.00 0.00 H new ATOM 437 N ASP A 29 5.296 -10.705 -6.543 1.00 0.00 N ATOM 438 CA ASP A 29 5.981 -10.055 -5.433 1.00 0.00 C ATOM 439 C ASP A 29 5.415 -8.656 -5.196 1.00 0.00 C ATOM 440 O ASP A 29 5.641 -7.748 -5.996 1.00 0.00 O ATOM 441 CB ASP A 29 7.481 -9.966 -5.719 1.00 0.00 C ATOM 442 CG ASP A 29 8.230 -11.206 -5.271 1.00 0.00 C ATOM 443 OD1 ASP A 29 8.356 -11.414 -4.046 1.00 0.00 O ATOM 444 OD2 ASP A 29 8.693 -11.967 -6.146 1.00 0.00 O ATOM 0 H ASP A 29 5.910 -11.004 -7.300 1.00 0.00 H new ATOM 0 HA ASP A 29 5.822 -10.652 -4.535 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.636 -9.818 -6.788 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.893 -9.093 -5.213 1.00 0.00 H new ATOM 449 N PRO A 30 4.655 -8.460 -4.103 1.00 0.00 N ATOM 450 CA PRO A 30 4.065 -7.157 -3.786 1.00 0.00 C ATOM 451 C PRO A 30 5.121 -6.067 -3.688 1.00 0.00 C ATOM 452 O PRO A 30 4.923 -4.950 -4.164 1.00 0.00 O ATOM 453 CB PRO A 30 3.392 -7.375 -2.429 1.00 0.00 C ATOM 454 CG PRO A 30 3.200 -8.851 -2.323 1.00 0.00 C ATOM 455 CD PRO A 30 4.330 -9.476 -3.090 1.00 0.00 C ATOM 0 HA PRO A 30 3.373 -6.825 -4.560 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.013 -6.999 -1.616 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.439 -6.848 -2.372 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.212 -9.171 -1.281 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.237 -9.149 -2.737 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.183 -9.689 -2.446 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.032 -10.419 -3.548 1.00 0.00 H new ATOM 463 N LYS A 31 6.256 -6.407 -3.083 1.00 0.00 N ATOM 464 CA LYS A 31 7.360 -5.467 -2.944 1.00 0.00 C ATOM 465 C LYS A 31 7.675 -4.822 -4.287 1.00 0.00 C ATOM 466 O LYS A 31 7.917 -3.619 -4.371 1.00 0.00 O ATOM 467 CB LYS A 31 8.594 -6.173 -2.390 1.00 0.00 C ATOM 468 CG LYS A 31 9.015 -5.667 -1.020 1.00 0.00 C ATOM 469 CD LYS A 31 9.736 -6.743 -0.224 1.00 0.00 C ATOM 470 CE LYS A 31 11.152 -6.957 -0.735 1.00 0.00 C ATOM 471 NZ LYS A 31 11.824 -8.095 -0.050 1.00 0.00 N ATOM 0 H LYS A 31 6.434 -7.328 -2.682 1.00 0.00 H new ATOM 0 HA LYS A 31 7.066 -4.686 -2.243 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.394 -7.243 -2.328 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.422 -6.043 -3.087 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.667 -4.801 -1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.136 -5.333 -0.469 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.766 -6.460 0.828 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.180 -7.678 -0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.126 -7.144 -1.809 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.734 -6.048 -0.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.787 -8.207 -0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.872 -7.906 0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.283 -8.968 -0.215 1.00 0.00 H new ATOM 485 N ASP A 32 7.628 -5.627 -5.345 1.00 0.00 N ATOM 486 CA ASP A 32 7.831 -5.118 -6.692 1.00 0.00 C ATOM 487 C ASP A 32 6.705 -4.158 -7.038 1.00 0.00 C ATOM 488 O ASP A 32 6.936 -3.059 -7.546 1.00 0.00 O ATOM 489 CB ASP A 32 7.862 -6.264 -7.703 1.00 0.00 C ATOM 490 CG ASP A 32 9.024 -6.151 -8.668 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.383 -5.011 -9.034 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.576 -7.201 -9.059 1.00 0.00 O ATOM 0 H ASP A 32 7.452 -6.630 -5.293 1.00 0.00 H new ATOM 0 HA ASP A 32 8.788 -4.597 -6.733 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.926 -7.213 -7.171 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.927 -6.276 -8.264 1.00 0.00 H new ATOM 497 N VAL A 33 5.482 -4.575 -6.726 1.00 0.00 N ATOM 498 CA VAL A 33 4.315 -3.745 -6.962 1.00 0.00 C ATOM 499 C VAL A 33 4.492 -2.393 -6.292 1.00 0.00 C ATOM 500 O VAL A 33 4.224 -1.358 -6.890 1.00 0.00 O ATOM 501 CB VAL A 33 3.026 -4.402 -6.434 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.817 -3.527 -6.738 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.855 -5.796 -7.017 1.00 0.00 C ATOM 0 H VAL A 33 5.278 -5.483 -6.309 1.00 0.00 H new ATOM 0 HA VAL A 33 4.220 -3.621 -8.041 1.00 0.00 H new ATOM 0 HB VAL A 33 3.107 -4.501 -5.352 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.915 -4.007 -6.358 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.941 -2.556 -6.258 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.728 -3.391 -7.816 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.938 -6.242 -6.631 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.797 -5.731 -8.104 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.707 -6.415 -6.735 1.00 0.00 H new ATOM 513 N LEU A 34 4.972 -2.412 -5.050 1.00 0.00 N ATOM 514 CA LEU A 34 5.208 -1.182 -4.300 1.00 0.00 C ATOM 515 C LEU A 34 6.000 -0.190 -5.136 1.00 0.00 C ATOM 516 O LEU A 34 5.667 0.993 -5.195 1.00 0.00 O ATOM 517 CB LEU A 34 5.952 -1.482 -3.001 1.00 0.00 C ATOM 518 CG LEU A 34 5.065 -1.898 -1.821 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.385 -0.681 -1.216 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.029 -2.925 -2.253 1.00 0.00 C ATOM 0 H LEU A 34 5.205 -3.266 -4.543 1.00 0.00 H new ATOM 0 HA LEU A 34 4.241 -0.741 -4.057 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.674 -2.277 -3.190 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.520 -0.597 -2.714 1.00 0.00 H new ATOM 0 HG LEU A 34 5.701 -2.357 -1.064 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.759 -0.992 -0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.141 0.020 -0.862 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.767 -0.197 -1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.413 -3.203 -1.397 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.397 -2.499 -3.032 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.534 -3.810 -2.640 1.00 0.00 H new ATOM 532 N ASP A 35 7.036 -0.685 -5.802 1.00 0.00 N ATOM 533 CA ASP A 35 7.843 0.158 -6.665 1.00 0.00 C ATOM 534 C ASP A 35 6.961 0.794 -7.732 1.00 0.00 C ATOM 535 O ASP A 35 7.212 1.913 -8.181 1.00 0.00 O ATOM 536 CB ASP A 35 8.960 -0.657 -7.319 1.00 0.00 C ATOM 537 CG ASP A 35 10.195 0.176 -7.598 1.00 0.00 C ATOM 538 OD1 ASP A 35 10.345 1.245 -6.971 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.013 -0.241 -8.444 1.00 0.00 O ATOM 0 H ASP A 35 7.333 -1.660 -5.760 1.00 0.00 H new ATOM 0 HA ASP A 35 8.300 0.944 -6.063 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.226 -1.490 -6.669 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.595 -1.085 -8.253 1.00 0.00 H new ATOM 544 N ASP A 36 5.910 0.073 -8.112 1.00 0.00 N ATOM 545 CA ASP A 36 4.963 0.550 -9.113 1.00 0.00 C ATOM 546 C ASP A 36 3.866 1.393 -8.466 1.00 0.00 C ATOM 547 O ASP A 36 3.466 2.427 -8.998 1.00 0.00 O ATOM 548 CB ASP A 36 4.344 -0.638 -9.853 1.00 0.00 C ATOM 549 CG ASP A 36 5.221 -1.131 -10.988 1.00 0.00 C ATOM 550 OD1 ASP A 36 6.204 -1.850 -10.710 1.00 0.00 O ATOM 551 OD2 ASP A 36 4.924 -0.797 -12.155 1.00 0.00 O ATOM 0 H ASP A 36 5.692 -0.851 -7.738 1.00 0.00 H new ATOM 0 HA ASP A 36 5.501 1.176 -9.825 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.173 -1.452 -9.149 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.370 -0.349 -10.249 1.00 0.00 H new ATOM 556 N LEU A 37 3.391 0.942 -7.306 1.00 0.00 N ATOM 557 CA LEU A 37 2.351 1.649 -6.564 1.00 0.00 C ATOM 558 C LEU A 37 2.675 3.136 -6.469 1.00 0.00 C ATOM 559 O LEU A 37 1.851 3.987 -6.797 1.00 0.00 O ATOM 560 CB LEU A 37 2.214 1.056 -5.160 1.00 0.00 C ATOM 561 CG LEU A 37 1.280 -0.154 -5.048 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.903 -1.239 -4.185 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.066 0.262 -4.476 1.00 0.00 C ATOM 0 H LEU A 37 3.713 0.084 -6.858 1.00 0.00 H new ATOM 0 HA LEU A 37 1.407 1.532 -7.097 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.204 0.764 -4.809 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.854 1.835 -4.488 1.00 0.00 H new ATOM 0 HG LEU A 37 1.126 -0.556 -6.050 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.222 -2.088 -4.120 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.844 -1.562 -4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.090 -0.846 -3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.716 -0.610 -4.404 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.077 0.691 -3.484 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.525 1.004 -5.129 1.00 0.00 H new ATOM 575 N GLY A 38 3.891 3.436 -6.028 1.00 0.00 N ATOM 576 CA GLY A 38 4.323 4.815 -5.923 1.00 0.00 C ATOM 577 C GLY A 38 4.246 5.352 -4.507 1.00 0.00 C ATOM 578 O GLY A 38 3.681 6.420 -4.271 1.00 0.00 O ATOM 0 H GLY A 38 4.586 2.747 -5.741 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.349 4.897 -6.282 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.707 5.434 -6.575 1.00 0.00 H new ATOM 582 N LEU A 39 4.837 4.623 -3.567 1.00 0.00 N ATOM 583 CA LEU A 39 4.843 5.035 -2.169 1.00 0.00 C ATOM 584 C LEU A 39 6.273 5.302 -1.703 1.00 0.00 C ATOM 585 O LEU A 39 7.001 4.383 -1.327 1.00 0.00 O ATOM 586 CB LEU A 39 4.177 3.965 -1.299 1.00 0.00 C ATOM 587 CG LEU A 39 3.118 3.127 -2.018 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.772 2.034 -2.845 1.00 0.00 C ATOM 589 CD2 LEU A 39 2.139 2.529 -1.025 1.00 0.00 C ATOM 0 H LEU A 39 5.319 3.742 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 39 4.273 5.959 -2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.948 3.298 -0.912 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.715 4.450 -0.439 1.00 0.00 H new ATOM 0 HG LEU A 39 2.565 3.783 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.002 1.449 -3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.430 2.484 -3.588 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.354 1.383 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.395 1.937 -1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.676 1.890 -0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.641 3.330 -0.478 1.00 0.00 H new ATOM 601 N LYS A 40 6.674 6.572 -1.764 1.00 0.00 N ATOM 602 CA LYS A 40 8.032 6.983 -1.404 1.00 0.00 C ATOM 603 C LYS A 40 8.555 6.248 -0.167 1.00 0.00 C ATOM 604 O LYS A 40 9.208 5.211 -0.286 1.00 0.00 O ATOM 605 CB LYS A 40 8.078 8.497 -1.176 1.00 0.00 C ATOM 606 CG LYS A 40 8.136 9.308 -2.459 1.00 0.00 C ATOM 607 CD LYS A 40 9.531 9.856 -2.713 1.00 0.00 C ATOM 608 CE LYS A 40 9.623 11.334 -2.369 1.00 0.00 C ATOM 609 NZ LYS A 40 9.930 11.554 -0.929 1.00 0.00 N ATOM 0 H LYS A 40 6.072 7.340 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 40 8.683 6.717 -2.236 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.198 8.796 -0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.949 8.737 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.832 8.683 -3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.426 10.133 -2.401 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.255 9.298 -2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.795 9.708 -3.760 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.396 11.801 -2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.681 11.823 -2.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.984 12.575 -0.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.180 11.131 -0.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.841 11.110 -0.696 1.00 0.00 H new ATOM 623 N ARG A 41 8.301 6.806 1.015 1.00 0.00 N ATOM 624 CA ARG A 41 8.786 6.213 2.257 1.00 0.00 C ATOM 625 C ARG A 41 8.311 4.773 2.409 1.00 0.00 C ATOM 626 O ARG A 41 7.236 4.408 1.932 1.00 0.00 O ATOM 627 CB ARG A 41 8.325 7.042 3.456 1.00 0.00 C ATOM 628 CG ARG A 41 9.161 8.289 3.691 1.00 0.00 C ATOM 629 CD ARG A 41 9.945 8.199 4.991 1.00 0.00 C ATOM 630 NE ARG A 41 11.164 7.408 4.844 1.00 0.00 N ATOM 631 CZ ARG A 41 12.298 7.889 4.342 1.00 0.00 C ATOM 632 NH1 ARG A 41 12.364 9.150 3.937 1.00 0.00 N ATOM 633 NH2 ARG A 41 13.365 7.109 4.243 1.00 0.00 N ATOM 0 H ARG A 41 7.764 7.665 1.138 1.00 0.00 H new ATOM 0 HA ARG A 41 9.875 6.209 2.219 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.286 7.334 3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.356 6.420 4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.850 8.428 2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.512 9.164 3.717 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.203 9.203 5.328 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.316 7.755 5.763 1.00 0.00 H new ATOM 0 HE ARG A 41 11.145 6.433 5.143 1.00 0.00 H new ATOM 0 HH11 ARG A 41 11.544 9.753 4.010 1.00 0.00 H new ATOM 0 HH12 ARG A 41 13.234 9.517 3.552 1.00 0.00 H new ATOM 0 HH21 ARG A 41 13.317 6.138 4.552 1.00 0.00 H new ATOM 0 HH22 ARG A 41 14.234 7.480 3.858 1.00 0.00 H new ATOM 647 N TYR A 42 9.122 3.960 3.078 1.00 0.00 N ATOM 648 CA TYR A 42 8.783 2.561 3.307 1.00 0.00 C ATOM 649 C TYR A 42 7.846 2.416 4.500 1.00 0.00 C ATOM 650 O TYR A 42 7.115 1.433 4.610 1.00 0.00 O ATOM 651 CB TYR A 42 10.049 1.733 3.536 1.00 0.00 C ATOM 652 CG TYR A 42 9.841 0.248 3.344 1.00 0.00 C ATOM 653 CD1 TYR A 42 9.182 -0.511 4.303 1.00 0.00 C ATOM 654 CD2 TYR A 42 10.301 -0.395 2.200 1.00 0.00 C ATOM 655 CE1 TYR A 42 8.990 -1.869 4.130 1.00 0.00 C ATOM 656 CE2 TYR A 42 10.112 -1.752 2.021 1.00 0.00 C ATOM 657 CZ TYR A 42 9.457 -2.484 2.988 1.00 0.00 C ATOM 658 OH TYR A 42 9.266 -3.836 2.810 1.00 0.00 O ATOM 0 H TYR A 42 10.019 4.246 3.471 1.00 0.00 H new ATOM 0 HA TYR A 42 8.273 2.190 2.418 1.00 0.00 H new ATOM 0 HB2 TYR A 42 10.826 2.075 2.852 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.413 1.913 4.547 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.814 -0.032 5.198 1.00 0.00 H new ATOM 0 HD2 TYR A 42 10.814 0.175 1.440 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.477 -2.445 4.886 1.00 0.00 H new ATOM 0 HE2 TYR A 42 10.476 -2.237 1.127 1.00 0.00 H new ATOM 0 HH TYR A 42 9.654 -4.111 1.953 1.00 0.00 H new ATOM 668 N CYS A 43 7.862 3.410 5.390 1.00 0.00 N ATOM 669 CA CYS A 43 6.997 3.395 6.568 1.00 0.00 C ATOM 670 C CYS A 43 5.567 3.038 6.178 1.00 0.00 C ATOM 671 O CYS A 43 4.818 2.466 6.970 1.00 0.00 O ATOM 672 CB CYS A 43 7.025 4.757 7.264 1.00 0.00 C ATOM 673 SG CYS A 43 6.387 6.115 6.257 1.00 0.00 S ATOM 0 H CYS A 43 8.462 4.232 5.317 1.00 0.00 H new ATOM 0 HA CYS A 43 7.370 2.638 7.258 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.442 4.695 8.183 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.051 4.984 7.553 1.00 0.00 H new ATOM 0 HG CYS A 43 5.241 6.505 6.730 1.00 0.00 H new ATOM 678 N CYS A 44 5.206 3.364 4.942 1.00 0.00 N ATOM 679 CA CYS A 44 3.880 3.056 4.422 1.00 0.00 C ATOM 680 C CYS A 44 3.834 1.616 3.927 1.00 0.00 C ATOM 681 O CYS A 44 3.022 0.816 4.390 1.00 0.00 O ATOM 682 CB CYS A 44 3.502 4.017 3.285 1.00 0.00 C ATOM 683 SG CYS A 44 4.270 5.653 3.383 1.00 0.00 S ATOM 0 H CYS A 44 5.816 3.843 4.280 1.00 0.00 H new ATOM 0 HA CYS A 44 3.158 3.179 5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.777 3.559 2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.419 4.140 3.278 1.00 0.00 H new ATOM 0 HG CYS A 44 4.976 5.737 4.471 1.00 0.00 H new ATOM 688 N ARG A 45 4.739 1.281 3.012 1.00 0.00 N ATOM 689 CA ARG A 45 4.810 -0.070 2.461 1.00 0.00 C ATOM 690 C ARG A 45 4.793 -1.113 3.570 1.00 0.00 C ATOM 691 O ARG A 45 3.902 -1.958 3.621 1.00 0.00 O ATOM 692 CB ARG A 45 6.075 -0.255 1.619 1.00 0.00 C ATOM 693 CG ARG A 45 6.411 0.930 0.728 1.00 0.00 C ATOM 694 CD ARG A 45 7.565 0.606 -0.206 1.00 0.00 C ATOM 695 NE ARG A 45 8.203 1.811 -0.728 1.00 0.00 N ATOM 696 CZ ARG A 45 9.382 1.811 -1.341 1.00 0.00 C ATOM 697 NH1 ARG A 45 10.046 0.675 -1.507 1.00 0.00 N ATOM 698 NH2 ARG A 45 9.898 2.948 -1.787 1.00 0.00 N ATOM 0 H ARG A 45 5.434 1.926 2.636 1.00 0.00 H new ATOM 0 HA ARG A 45 3.934 -0.206 1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.917 -0.444 2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.956 -1.141 0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.534 1.209 0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.670 1.790 1.345 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.304 0.006 0.326 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.200 0.001 -1.036 1.00 0.00 H new ATOM 0 HE ARG A 45 7.717 2.701 -0.616 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.652 -0.201 -1.164 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.951 0.677 -1.978 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.390 3.823 -1.660 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.803 2.947 -2.257 1.00 0.00 H new ATOM 712 N ARG A 46 5.787 -1.041 4.460 1.00 0.00 N ATOM 713 CA ARG A 46 5.916 -1.978 5.580 1.00 0.00 C ATOM 714 C ARG A 46 4.556 -2.366 6.157 1.00 0.00 C ATOM 715 O ARG A 46 4.357 -3.494 6.608 1.00 0.00 O ATOM 716 CB ARG A 46 6.784 -1.357 6.674 1.00 0.00 C ATOM 717 CG ARG A 46 6.311 0.020 7.111 1.00 0.00 C ATOM 718 CD ARG A 46 5.819 0.010 8.548 1.00 0.00 C ATOM 719 NE ARG A 46 6.902 -0.221 9.500 1.00 0.00 N ATOM 720 CZ ARG A 46 6.718 -0.318 10.812 1.00 0.00 C ATOM 721 NH1 ARG A 46 5.499 -0.204 11.323 1.00 0.00 N ATOM 722 NH2 ARG A 46 7.751 -0.528 11.616 1.00 0.00 N ATOM 0 H ARG A 46 6.522 -0.335 4.425 1.00 0.00 H new ATOM 0 HA ARG A 46 6.387 -2.886 5.202 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.795 -2.020 7.539 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.811 -1.283 6.315 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.127 0.735 7.010 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.509 0.356 6.453 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.337 0.962 8.772 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.062 -0.766 8.666 1.00 0.00 H new ATOM 0 HE ARG A 46 7.851 -0.313 9.138 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.701 -0.042 10.708 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.359 -0.279 12.331 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.690 -0.615 11.228 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.607 -0.602 12.623 1.00 0.00 H new ATOM 736 N MET A 47 3.623 -1.423 6.121 1.00 0.00 N ATOM 737 CA MET A 47 2.272 -1.661 6.597 1.00 0.00 C ATOM 738 C MET A 47 1.414 -2.239 5.491 1.00 0.00 C ATOM 739 O MET A 47 0.657 -3.188 5.692 1.00 0.00 O ATOM 740 CB MET A 47 1.645 -0.348 7.052 1.00 0.00 C ATOM 741 CG MET A 47 1.815 -0.057 8.533 1.00 0.00 C ATOM 742 SD MET A 47 1.738 1.707 8.911 1.00 0.00 S ATOM 743 CE MET A 47 0.576 2.279 7.672 1.00 0.00 C ATOM 0 H MET A 47 3.782 -0.481 5.764 1.00 0.00 H new ATOM 0 HA MET A 47 2.324 -2.365 7.428 1.00 0.00 H new ATOM 0 HB2 MET A 47 2.085 0.469 6.480 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.581 -0.366 6.816 1.00 0.00 H new ATOM 0 HG2 MET A 47 1.039 -0.578 9.093 1.00 0.00 H new ATOM 0 HG3 MET A 47 2.772 -0.455 8.870 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.197 3.261 7.955 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.078 2.348 6.707 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.254 1.576 7.600 1.00 0.00 H new ATOM 753 N LEU A 48 1.509 -1.612 4.328 1.00 0.00 N ATOM 754 CA LEU A 48 0.701 -1.983 3.185 1.00 0.00 C ATOM 755 C LEU A 48 1.031 -3.381 2.677 1.00 0.00 C ATOM 756 O LEU A 48 0.180 -4.270 2.690 1.00 0.00 O ATOM 757 CB LEU A 48 0.889 -0.966 2.063 1.00 0.00 C ATOM 758 CG LEU A 48 0.711 0.487 2.489 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.540 1.412 1.612 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.755 0.877 2.446 1.00 0.00 C ATOM 0 H LEU A 48 2.147 -0.835 4.154 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.340 -1.989 3.509 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.887 -1.088 1.643 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.179 -1.187 1.267 1.00 0.00 H new ATOM 0 HG LEU A 48 1.064 0.589 3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.397 2.443 1.934 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.594 1.147 1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.224 1.309 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.864 1.917 2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.134 0.757 1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.322 0.238 3.123 1.00 0.00 H new ATOM 772 N ILE A 49 2.263 -3.566 2.202 1.00 0.00 N ATOM 773 CA ILE A 49 2.683 -4.858 1.647 1.00 0.00 C ATOM 774 C ILE A 49 2.184 -6.025 2.497 1.00 0.00 C ATOM 775 O ILE A 49 1.935 -7.116 1.982 1.00 0.00 O ATOM 776 CB ILE A 49 4.216 -4.966 1.502 1.00 0.00 C ATOM 777 CG1 ILE A 49 4.928 -4.212 2.626 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.659 -4.437 0.148 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.164 -4.919 3.139 1.00 0.00 C ATOM 0 H ILE A 49 2.985 -2.845 2.189 1.00 0.00 H new ATOM 0 HA ILE A 49 2.234 -4.913 0.655 1.00 0.00 H new ATOM 0 HB ILE A 49 4.489 -6.019 1.574 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.208 -3.221 2.268 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.233 -4.067 3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.742 -4.520 0.062 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.186 -5.020 -0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.367 -3.391 0.053 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.618 -4.328 3.934 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.888 -5.899 3.528 1.00 0.00 H new ATOM 0 HD13 ILE A 49 6.878 -5.040 2.325 1.00 0.00 H new ATOM 791 N SER A 50 2.026 -5.786 3.793 1.00 0.00 N ATOM 792 CA SER A 50 1.554 -6.821 4.704 1.00 0.00 C ATOM 793 C SER A 50 0.030 -6.856 4.767 1.00 0.00 C ATOM 794 O SER A 50 -0.605 -7.730 4.177 1.00 0.00 O ATOM 795 CB SER A 50 2.124 -6.587 6.105 1.00 0.00 C ATOM 796 OG SER A 50 3.357 -7.261 6.275 1.00 0.00 O ATOM 0 H SER A 50 2.217 -4.887 4.236 1.00 0.00 H new ATOM 0 HA SER A 50 1.900 -7.782 4.325 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.265 -5.519 6.269 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.411 -6.933 6.853 1.00 0.00 H new ATOM 0 HG SER A 50 3.700 -7.093 7.178 1.00 0.00 H new ATOM 802 N HIS A 51 -0.549 -5.915 5.507 1.00 0.00 N ATOM 803 CA HIS A 51 -1.996 -5.854 5.684 1.00 0.00 C ATOM 804 C HIS A 51 -2.680 -5.031 4.593 1.00 0.00 C ATOM 805 O HIS A 51 -3.569 -5.522 3.898 1.00 0.00 O ATOM 806 CB HIS A 51 -2.328 -5.266 7.058 1.00 0.00 C ATOM 807 CG HIS A 51 -3.740 -5.515 7.493 1.00 0.00 C ATOM 808 ND1 HIS A 51 -4.024 -6.296 8.587 1.00 0.00 N ATOM 809 CD2 HIS A 51 -4.899 -5.063 6.956 1.00 0.00 C ATOM 810 CE1 HIS A 51 -5.342 -6.306 8.692 1.00 0.00 C ATOM 811 NE2 HIS A 51 -5.913 -5.573 7.725 1.00 0.00 N ATOM 0 H HIS A 51 -0.036 -5.181 5.996 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.375 -6.874 5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.649 -5.689 7.798 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -2.148 -4.191 7.037 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -5.004 -4.425 6.091 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.888 -6.836 9.458 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -6.913 -5.423 7.588 1.00 0.00 H new ATOM 819 N VAL A 52 -2.288 -3.764 4.479 1.00 0.00 N ATOM 820 CA VAL A 52 -2.902 -2.838 3.522 1.00 0.00 C ATOM 821 C VAL A 52 -4.427 -2.976 3.521 1.00 0.00 C ATOM 822 O VAL A 52 -4.986 -3.843 2.853 1.00 0.00 O ATOM 823 CB VAL A 52 -2.357 -3.013 2.083 1.00 0.00 C ATOM 824 CG1 VAL A 52 -2.509 -4.445 1.587 1.00 0.00 C ATOM 825 CG2 VAL A 52 -3.040 -2.036 1.136 1.00 0.00 C ATOM 0 H VAL A 52 -1.543 -3.350 5.040 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.631 -1.836 3.855 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.290 -2.793 2.105 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.114 -4.523 0.574 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.958 -5.118 2.244 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.564 -4.720 1.588 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.647 -2.171 0.128 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.114 -2.222 1.134 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.849 -1.015 1.467 1.00 0.00 H new