USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 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 43 GLN : amide:sc= -3.93! C(o=-9.8!,f=-7.5!) USER MOD Set 1.2: A 53 GLN : amide:sc= -4.45! C(o=-9.8!,f=-13!) USER MOD Set 1.3: A 57 TYR OH : rot 30:sc= -1.41 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -140:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.748 X(o=-0.75,f=-0.6!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 4.358 -6.070 9.233 1.00 0.00 N ATOM 88 CA LEU A 6 3.341 -6.512 8.234 1.00 0.00 C ATOM 89 C LEU A 6 2.807 -5.285 7.484 1.00 0.00 C ATOM 90 O LEU A 6 2.193 -4.423 8.075 1.00 0.00 O ATOM 91 CB LEU A 6 2.175 -7.183 8.981 1.00 0.00 C ATOM 92 CG LEU A 6 2.321 -8.717 8.997 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.762 -9.128 9.349 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.357 -9.302 10.030 1.00 0.00 C ATOM 0 HA LEU A 6 3.791 -7.211 7.529 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.135 -6.810 10.004 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.233 -6.911 8.505 1.00 0.00 H new ATOM 0 HG LEU A 6 2.087 -9.101 8.004 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.839 -10.215 9.354 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.448 -8.719 8.608 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.020 -8.741 10.335 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.456 -10.387 10.046 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.593 -8.902 11.016 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.334 -9.035 9.765 1.00 0.00 H new ATOM 106 N CYS A 7 3.016 -5.208 6.192 1.00 0.00 N ATOM 107 CA CYS A 7 2.508 -4.035 5.414 1.00 0.00 C ATOM 108 C CYS A 7 1.697 -4.496 4.202 1.00 0.00 C ATOM 109 O CYS A 7 2.158 -5.249 3.368 1.00 0.00 O ATOM 110 CB CYS A 7 3.700 -3.198 4.960 1.00 0.00 C ATOM 111 SG CYS A 7 4.622 -2.665 6.424 1.00 0.00 S ATOM 0 H CYS A 7 3.516 -5.907 5.643 1.00 0.00 H new ATOM 0 HA CYS A 7 1.852 -3.439 6.048 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.342 -3.781 4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.360 -2.333 4.391 1.00 0.00 H new ATOM 116 N GLY A 8 0.484 -4.019 4.108 1.00 0.00 N ATOM 117 CA GLY A 8 -0.400 -4.378 2.964 1.00 0.00 C ATOM 118 C GLY A 8 -0.652 -5.884 2.918 1.00 0.00 C ATOM 119 O GLY A 8 -0.912 -6.514 3.923 1.00 0.00 O ATOM 0 H GLY A 8 0.063 -3.386 4.788 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.349 -3.850 3.053 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.059 -4.054 2.030 1.00 0.00 H new ATOM 123 N SER A 9 -0.596 -6.458 1.745 1.00 0.00 N ATOM 124 CA SER A 9 -0.847 -7.922 1.598 1.00 0.00 C ATOM 125 C SER A 9 -0.149 -8.700 2.716 1.00 0.00 C ATOM 126 O SER A 9 -0.618 -9.733 3.148 1.00 0.00 O ATOM 127 CB SER A 9 -0.312 -8.392 0.246 1.00 0.00 C ATOM 128 OG SER A 9 -0.893 -7.607 -0.787 1.00 0.00 O ATOM 0 H SER A 9 -0.385 -5.970 0.874 1.00 0.00 H new ATOM 0 HA SER A 9 -1.920 -8.104 1.659 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.774 -8.302 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.548 -9.445 0.095 1.00 0.00 H new ATOM 0 HG SER A 9 -0.551 -7.905 -1.656 1.00 0.00 H new ATOM 134 N HIS A 10 0.964 -8.220 3.191 1.00 0.00 N ATOM 135 CA HIS A 10 1.672 -8.948 4.275 1.00 0.00 C ATOM 136 C HIS A 10 0.765 -8.999 5.508 1.00 0.00 C ATOM 137 O HIS A 10 0.767 -9.955 6.253 1.00 0.00 O ATOM 138 CB HIS A 10 2.984 -8.213 4.599 1.00 0.00 C ATOM 139 CG HIS A 10 4.043 -9.193 5.036 1.00 0.00 C ATOM 140 ND1 HIS A 10 5.335 -9.161 4.525 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.017 -10.241 5.925 1.00 0.00 C ATOM 142 CE1 HIS A 10 6.026 -10.161 5.104 1.00 0.00 C ATOM 143 NE2 HIS A 10 5.268 -10.845 5.961 1.00 0.00 N ATOM 0 H HIS A 10 1.412 -7.359 2.877 1.00 0.00 H new ATOM 0 HA HIS A 10 1.907 -9.966 3.964 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.327 -7.665 3.722 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.812 -7.479 5.386 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.159 -10.547 6.505 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.063 -10.381 4.900 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.548 -11.646 6.526 1.00 0.00 H new ATOM 151 N LEU A 11 -0.013 -7.972 5.720 1.00 0.00 N ATOM 152 CA LEU A 11 -0.924 -7.953 6.898 1.00 0.00 C ATOM 153 C LEU A 11 -2.075 -8.920 6.651 1.00 0.00 C ATOM 154 O LEU A 11 -2.345 -9.794 7.450 1.00 0.00 O ATOM 155 CB LEU A 11 -1.450 -6.521 7.101 1.00 0.00 C ATOM 156 CG LEU A 11 -2.362 -6.406 8.336 1.00 0.00 C ATOM 157 CD1 LEU A 11 -1.782 -7.146 9.556 1.00 0.00 C ATOM 158 CD2 LEU A 11 -2.563 -4.918 8.695 1.00 0.00 C ATOM 0 H LEU A 11 -0.056 -7.144 5.126 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.392 -8.263 7.798 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.607 -5.838 7.209 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.001 -6.209 6.214 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.315 -6.870 8.083 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.459 -7.037 10.403 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.665 -8.203 9.318 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.811 -6.722 9.811 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.209 -4.839 9.569 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.597 -4.463 8.915 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.025 -4.400 7.855 1.00 0.00 H new ATOM 170 N VAL A 12 -2.741 -8.789 5.544 1.00 0.00 N ATOM 171 CA VAL A 12 -3.854 -9.724 5.246 1.00 0.00 C ATOM 172 C VAL A 12 -3.305 -11.144 5.291 1.00 0.00 C ATOM 173 O VAL A 12 -3.752 -11.974 6.058 1.00 0.00 O ATOM 174 CB VAL A 12 -4.398 -9.417 3.841 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.429 -10.491 3.365 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.051 -8.032 3.877 1.00 0.00 C ATOM 0 H VAL A 12 -2.564 -8.078 4.834 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.659 -9.615 5.973 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.573 -9.437 3.128 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.787 -10.235 2.368 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.949 -11.469 3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.271 -10.519 4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.446 -7.790 2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.864 -8.032 4.603 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.309 -7.287 4.163 1.00 0.00 H new ATOM 186 N GLU A 13 -2.345 -11.425 4.461 1.00 0.00 N ATOM 187 CA GLU A 13 -1.755 -12.789 4.427 1.00 0.00 C ATOM 188 C GLU A 13 -1.512 -13.294 5.846 1.00 0.00 C ATOM 189 O GLU A 13 -1.547 -14.477 6.094 1.00 0.00 O ATOM 190 CB GLU A 13 -0.432 -12.750 3.661 1.00 0.00 C ATOM 191 CG GLU A 13 -0.710 -12.431 2.189 1.00 0.00 C ATOM 192 CD GLU A 13 0.574 -11.945 1.512 1.00 0.00 C ATOM 193 OE1 GLU A 13 1.047 -12.632 0.622 1.00 0.00 O ATOM 194 OE2 GLU A 13 1.061 -10.893 1.894 1.00 0.00 O ATOM 0 H GLU A 13 -1.940 -10.763 3.799 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.448 -13.465 3.927 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.228 -11.996 4.090 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.080 -13.708 3.747 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.087 -13.318 1.680 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.484 -11.667 2.113 1.00 0.00 H new ATOM 201 N ALA A 14 -1.269 -12.414 6.782 1.00 0.00 N ATOM 202 CA ALA A 14 -1.028 -12.872 8.183 1.00 0.00 C ATOM 203 C ALA A 14 -2.370 -13.005 8.920 1.00 0.00 C ATOM 204 O ALA A 14 -2.726 -14.068 9.387 1.00 0.00 O ATOM 205 CB ALA A 14 -0.122 -11.852 8.897 1.00 0.00 C ATOM 0 H ALA A 14 -1.227 -11.405 6.639 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.536 -13.845 8.177 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.058 -12.180 9.921 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.828 -11.776 8.368 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.610 -10.877 8.909 1.00 0.00 H new ATOM 211 N LEU A 15 -3.113 -11.934 9.031 1.00 0.00 N ATOM 212 CA LEU A 15 -4.424 -12.008 9.743 1.00 0.00 C ATOM 213 C LEU A 15 -5.206 -13.225 9.248 1.00 0.00 C ATOM 214 O LEU A 15 -5.896 -13.884 10.000 1.00 0.00 O ATOM 215 CB LEU A 15 -5.245 -10.744 9.456 1.00 0.00 C ATOM 216 CG LEU A 15 -4.719 -9.559 10.296 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.053 -8.227 9.609 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.379 -9.570 11.683 1.00 0.00 C ATOM 0 H LEU A 15 -2.870 -11.015 8.661 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.241 -12.092 10.814 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.189 -10.499 8.395 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.295 -10.924 9.687 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.638 -9.661 10.393 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.676 -7.402 10.213 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.587 -8.199 8.624 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.134 -8.134 9.502 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.004 -8.732 12.271 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.460 -9.481 11.572 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.142 -10.505 12.191 1.00 0.00 H new ATOM 230 N TYR A 16 -5.104 -13.521 7.985 1.00 0.00 N ATOM 231 CA TYR A 16 -5.839 -14.685 7.430 1.00 0.00 C ATOM 232 C TYR A 16 -5.540 -15.919 8.297 1.00 0.00 C ATOM 233 O TYR A 16 -6.416 -16.706 8.596 1.00 0.00 O ATOM 234 CB TYR A 16 -5.381 -14.886 5.971 1.00 0.00 C ATOM 235 CG TYR A 16 -5.474 -16.345 5.563 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.372 -16.979 4.976 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.657 -17.061 5.784 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.451 -18.325 4.610 1.00 0.00 C ATOM 239 CE2 TYR A 16 -6.737 -18.410 5.416 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.633 -19.042 4.829 1.00 0.00 C ATOM 241 OH TYR A 16 -5.711 -20.372 4.467 1.00 0.00 O ATOM 0 H TYR A 16 -4.540 -13.004 7.311 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.917 -14.523 7.439 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.997 -14.280 5.307 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.354 -14.539 5.858 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.460 -16.427 4.806 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.507 -16.573 6.238 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.600 -18.812 4.158 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.649 -18.963 5.585 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.600 -20.720 4.689 1.00 0.00 H new ATOM 251 N LEU A 17 -4.312 -16.086 8.707 1.00 0.00 N ATOM 252 CA LEU A 17 -3.959 -17.258 9.557 1.00 0.00 C ATOM 253 C LEU A 17 -4.418 -16.986 10.988 1.00 0.00 C ATOM 254 O LEU A 17 -5.080 -17.793 11.609 1.00 0.00 O ATOM 255 CB LEU A 17 -2.439 -17.467 9.557 1.00 0.00 C ATOM 256 CG LEU A 17 -1.960 -17.991 8.187 1.00 0.00 C ATOM 257 CD1 LEU A 17 -1.764 -16.825 7.217 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.620 -18.715 8.354 1.00 0.00 C ATOM 0 H LEU A 17 -3.537 -15.460 8.489 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.447 -18.149 9.163 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.938 -16.527 9.788 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.164 -18.175 10.339 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.712 -18.675 7.793 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.426 -17.206 6.253 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.709 -16.297 7.087 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.017 -16.140 7.618 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.283 -19.085 7.386 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.120 -18.023 8.756 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.742 -19.553 9.040 1.00 0.00 H new ATOM 270 N VAL A 18 -4.067 -15.846 11.508 1.00 0.00 N ATOM 271 CA VAL A 18 -4.473 -15.495 12.899 1.00 0.00 C ATOM 272 C VAL A 18 -5.979 -15.720 13.051 1.00 0.00 C ATOM 273 O VAL A 18 -6.433 -16.418 13.935 1.00 0.00 O ATOM 274 CB VAL A 18 -4.165 -14.016 13.152 1.00 0.00 C ATOM 275 CG1 VAL A 18 -4.380 -13.677 14.620 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.712 -13.709 12.786 1.00 0.00 C ATOM 0 H VAL A 18 -3.513 -15.136 11.028 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.929 -16.116 13.611 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.835 -13.418 12.534 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.158 -12.623 14.786 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.417 -13.876 14.891 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.720 -14.289 15.235 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.505 -12.655 12.970 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.046 -14.321 13.395 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.547 -13.932 11.732 1.00 0.00 H new ATOM 286 N CYS A 19 -6.749 -15.115 12.194 1.00 0.00 N ATOM 287 CA CYS A 19 -8.229 -15.255 12.263 1.00 0.00 C ATOM 288 C CYS A 19 -8.670 -16.579 11.646 1.00 0.00 C ATOM 289 O CYS A 19 -9.738 -17.081 11.933 1.00 0.00 O ATOM 290 CB CYS A 19 -8.844 -14.099 11.478 1.00 0.00 C ATOM 291 SG CYS A 19 -7.889 -12.617 11.839 1.00 0.00 S ATOM 0 H CYS A 19 -6.411 -14.520 11.437 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.555 -15.237 13.303 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.828 -14.312 10.409 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.888 -13.959 11.760 1.00 0.00 H new ATOM 296 N GLY A 20 -7.869 -17.146 10.789 1.00 0.00 N ATOM 297 CA GLY A 20 -8.269 -18.429 10.151 1.00 0.00 C ATOM 298 C GLY A 20 -9.685 -18.279 9.591 1.00 0.00 C ATOM 299 O GLY A 20 -9.909 -17.574 8.627 1.00 0.00 O ATOM 0 H GLY A 20 -6.961 -16.779 10.504 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.573 -18.687 9.353 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.235 -19.240 10.879 1.00 0.00 H new ATOM 303 N GLU A 21 -10.644 -18.930 10.190 1.00 0.00 N ATOM 304 CA GLU A 21 -12.047 -18.821 9.696 1.00 0.00 C ATOM 305 C GLU A 21 -12.730 -17.593 10.305 1.00 0.00 C ATOM 306 O GLU A 21 -13.657 -17.048 9.740 1.00 0.00 O ATOM 307 CB GLU A 21 -12.820 -20.084 10.082 1.00 0.00 C ATOM 308 CG GLU A 21 -12.007 -21.323 9.692 1.00 0.00 C ATOM 309 CD GLU A 21 -10.883 -21.544 10.707 1.00 0.00 C ATOM 310 OE1 GLU A 21 -9.756 -21.738 10.280 1.00 0.00 O ATOM 311 OE2 GLU A 21 -11.168 -21.514 11.893 1.00 0.00 O ATOM 0 H GLU A 21 -10.517 -19.534 11.002 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.035 -18.714 8.611 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.017 -20.089 11.154 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.787 -20.098 9.580 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.655 -22.199 9.657 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.588 -21.196 8.694 1.00 0.00 H new ATOM 318 N ARG A 22 -12.289 -17.151 11.451 1.00 0.00 N ATOM 319 CA ARG A 22 -12.931 -15.960 12.075 1.00 0.00 C ATOM 320 C ARG A 22 -12.919 -14.800 11.080 1.00 0.00 C ATOM 321 O ARG A 22 -13.861 -14.039 10.986 1.00 0.00 O ATOM 322 CB ARG A 22 -12.154 -15.549 13.328 1.00 0.00 C ATOM 323 CG ARG A 22 -12.435 -16.543 14.458 1.00 0.00 C ATOM 324 CD ARG A 22 -11.548 -16.215 15.664 1.00 0.00 C ATOM 325 NE ARG A 22 -11.458 -17.411 16.565 1.00 0.00 N ATOM 326 CZ ARG A 22 -12.529 -17.992 17.036 1.00 0.00 C ATOM 327 NH1 ARG A 22 -12.420 -19.113 17.695 1.00 0.00 N ATOM 328 NH2 ARG A 22 -13.699 -17.431 16.904 1.00 0.00 N ATOM 0 H ARG A 22 -11.518 -17.560 11.979 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.957 -16.207 12.347 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.086 -15.521 13.112 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.444 -14.544 13.634 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.486 -16.497 14.744 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.242 -17.560 14.118 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.553 -15.925 15.328 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.959 -15.366 16.210 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.540 -17.779 16.815 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.501 -19.532 17.840 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.253 -19.570 18.065 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.783 -16.532 16.430 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.530 -17.892 17.275 1.00 0.00 H new ATOM 342 N GLY A 23 -11.856 -14.658 10.338 1.00 0.00 N ATOM 343 CA GLY A 23 -11.785 -13.544 9.351 1.00 0.00 C ATOM 344 C GLY A 23 -11.550 -12.221 10.089 1.00 0.00 C ATOM 345 O GLY A 23 -11.786 -12.112 11.273 1.00 0.00 O ATOM 0 H GLY A 23 -11.036 -15.263 10.372 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.978 -13.724 8.640 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.710 -13.493 8.777 1.00 0.00 H new ATOM 349 N PHE A 24 -11.099 -11.214 9.390 1.00 0.00 N ATOM 350 CA PHE A 24 -10.852 -9.878 10.022 1.00 0.00 C ATOM 351 C PHE A 24 -11.351 -8.804 9.055 1.00 0.00 C ATOM 352 O PHE A 24 -11.745 -9.104 7.946 1.00 0.00 O ATOM 353 CB PHE A 24 -9.360 -9.678 10.264 1.00 0.00 C ATOM 354 CG PHE A 24 -8.625 -9.862 8.964 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.490 -11.144 8.414 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.086 -8.753 8.304 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.817 -11.315 7.202 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.409 -8.924 7.092 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.278 -10.208 6.543 1.00 0.00 C ATOM 0 H PHE A 24 -10.887 -11.258 8.393 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.372 -9.816 10.978 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.174 -8.681 10.664 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.000 -10.392 11.005 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.906 -11.999 8.927 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.192 -7.766 8.730 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.714 -12.302 6.775 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -6.989 -8.071 6.581 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.758 -10.341 5.606 1.00 0.00 H new ATOM 369 N PHE A 25 -11.350 -7.562 9.460 1.00 0.00 N ATOM 370 CA PHE A 25 -11.837 -6.469 8.564 1.00 0.00 C ATOM 371 C PHE A 25 -10.643 -5.648 8.036 1.00 0.00 C ATOM 372 O PHE A 25 -9.814 -5.191 8.798 1.00 0.00 O ATOM 373 CB PHE A 25 -12.795 -5.586 9.381 1.00 0.00 C ATOM 374 CG PHE A 25 -12.021 -4.560 10.171 1.00 0.00 C ATOM 375 CD1 PHE A 25 -11.659 -3.370 9.554 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.668 -4.799 11.502 1.00 0.00 C ATOM 377 CE1 PHE A 25 -10.939 -2.400 10.260 1.00 0.00 C ATOM 378 CE2 PHE A 25 -10.947 -3.833 12.213 1.00 0.00 C ATOM 379 CZ PHE A 25 -10.582 -2.632 11.592 1.00 0.00 C ATOM 0 H PHE A 25 -11.031 -7.254 10.379 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.360 -6.880 7.700 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.497 -5.086 8.714 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.384 -6.206 10.057 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -11.934 -3.192 8.525 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.950 -5.725 11.980 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -10.660 -1.475 9.778 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.672 -4.014 13.242 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.026 -1.886 12.141 1.00 0.00 H new ATOM 389 N TYR A 26 -10.558 -5.456 6.736 1.00 0.00 N ATOM 390 CA TYR A 26 -9.427 -4.660 6.141 1.00 0.00 C ATOM 391 C TYR A 26 -9.999 -3.397 5.470 1.00 0.00 C ATOM 392 O TYR A 26 -10.856 -3.490 4.615 1.00 0.00 O ATOM 393 CB TYR A 26 -8.695 -5.526 5.088 1.00 0.00 C ATOM 394 CG TYR A 26 -7.226 -5.149 5.026 1.00 0.00 C ATOM 395 CD1 TYR A 26 -6.409 -5.366 6.140 1.00 0.00 C ATOM 396 CD2 TYR A 26 -6.680 -4.589 3.860 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.054 -5.025 6.093 1.00 0.00 C ATOM 398 CE2 TYR A 26 -5.319 -4.245 3.819 1.00 0.00 C ATOM 399 CZ TYR A 26 -4.511 -4.463 4.936 1.00 0.00 C ATOM 400 OH TYR A 26 -3.173 -4.128 4.895 1.00 0.00 O ATOM 0 H TYR A 26 -11.227 -5.819 6.057 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.724 -4.369 6.921 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.796 -6.581 5.341 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.155 -5.387 4.110 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.825 -5.798 7.038 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.306 -4.423 2.996 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.425 -5.197 6.954 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.898 -3.812 2.924 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.063 -3.277 4.422 1.00 0.00 H new ATOM 583 N ARG A 38 -5.495 2.992 10.571 1.00 0.00 N ATOM 584 CA ARG A 38 -4.115 3.302 11.028 1.00 0.00 C ATOM 585 C ARG A 38 -3.857 2.560 12.335 1.00 0.00 C ATOM 586 O ARG A 38 -2.743 2.461 12.803 1.00 0.00 O ATOM 587 CB ARG A 38 -3.999 4.806 11.269 1.00 0.00 C ATOM 588 CG ARG A 38 -4.958 5.229 12.417 1.00 0.00 C ATOM 589 CD ARG A 38 -4.178 5.511 13.717 1.00 0.00 C ATOM 590 NE ARG A 38 -5.041 5.184 14.898 1.00 0.00 N ATOM 591 CZ ARG A 38 -6.262 5.640 14.992 1.00 0.00 C ATOM 592 NH1 ARG A 38 -7.036 5.222 15.956 1.00 0.00 N ATOM 593 NH2 ARG A 38 -6.695 6.553 14.167 1.00 0.00 N ATOM 0 HA ARG A 38 -3.389 2.994 10.276 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.972 5.064 11.527 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.246 5.350 10.357 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.513 6.120 12.122 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.690 4.441 12.592 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.266 4.915 13.743 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.876 6.558 13.753 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.668 4.594 15.642 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -6.687 4.542 16.632 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.990 5.575 16.034 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.079 6.917 13.440 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.650 6.903 14.249 1.00 0.00 H new ATOM 607 N GLY A 39 -4.886 2.028 12.927 1.00 0.00 N ATOM 608 CA GLY A 39 -4.704 1.282 14.198 1.00 0.00 C ATOM 609 C GLY A 39 -4.246 -0.142 13.877 1.00 0.00 C ATOM 610 O GLY A 39 -3.571 -0.777 14.661 1.00 0.00 O ATOM 0 H GLY A 39 -5.846 2.078 12.585 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.967 1.782 14.826 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.638 1.260 14.759 1.00 0.00 H new ATOM 614 N ILE A 40 -4.626 -0.653 12.729 1.00 0.00 N ATOM 615 CA ILE A 40 -4.236 -2.048 12.340 1.00 0.00 C ATOM 616 C ILE A 40 -3.050 -2.016 11.343 1.00 0.00 C ATOM 617 O ILE A 40 -2.045 -2.665 11.558 1.00 0.00 O ATOM 618 CB ILE A 40 -5.490 -2.746 11.740 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.512 -4.289 11.994 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.622 -2.465 10.237 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.107 -4.928 12.077 1.00 0.00 C ATOM 0 H ILE A 40 -5.194 -0.160 12.040 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.897 -2.614 13.208 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.345 -2.316 12.262 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.046 -4.487 12.923 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.074 -4.771 11.194 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.508 -2.967 9.849 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.713 -1.391 10.074 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.738 -2.837 9.718 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.204 -5.999 12.255 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.576 -4.762 11.140 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.548 -4.474 12.895 1.00 0.00 H new ATOM 633 N VAL A 41 -3.156 -1.300 10.247 1.00 0.00 N ATOM 634 CA VAL A 41 -2.028 -1.300 9.258 1.00 0.00 C ATOM 635 C VAL A 41 -0.779 -0.628 9.841 1.00 0.00 C ATOM 636 O VAL A 41 0.241 -1.259 10.014 1.00 0.00 O ATOM 637 CB VAL A 41 -2.443 -0.564 7.970 1.00 0.00 C ATOM 638 CG1 VAL A 41 -1.565 -1.034 6.803 1.00 0.00 C ATOM 639 CG2 VAL A 41 -3.907 -0.867 7.645 1.00 0.00 C ATOM 0 H VAL A 41 -3.960 -0.725 9.997 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.793 -2.339 9.027 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.317 0.508 8.120 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.860 -0.512 5.893 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.520 -0.817 7.023 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.690 -2.108 6.663 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.193 -0.343 6.733 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.033 -1.940 7.502 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.539 -0.534 8.468 1.00 0.00 H new ATOM 649 N GLU A 42 -0.837 0.643 10.126 1.00 0.00 N ATOM 650 CA GLU A 42 0.371 1.330 10.669 1.00 0.00 C ATOM 651 C GLU A 42 0.855 0.619 11.938 1.00 0.00 C ATOM 652 O GLU A 42 2.021 0.326 12.081 1.00 0.00 O ATOM 653 CB GLU A 42 0.040 2.796 10.980 1.00 0.00 C ATOM 654 CG GLU A 42 0.048 3.616 9.686 1.00 0.00 C ATOM 655 CD GLU A 42 1.487 3.776 9.191 1.00 0.00 C ATOM 656 OE1 GLU A 42 2.349 4.044 10.012 1.00 0.00 O ATOM 657 OE2 GLU A 42 1.703 3.626 8.000 1.00 0.00 O ATOM 0 H GLU A 42 -1.661 1.233 10.008 1.00 0.00 H new ATOM 0 HA GLU A 42 1.165 1.295 9.923 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.937 2.864 11.458 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.768 3.201 11.683 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.556 3.121 8.926 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.399 4.595 9.861 1.00 0.00 H new ATOM 664 N GLN A 43 -0.019 0.340 12.861 1.00 0.00 N ATOM 665 CA GLN A 43 0.420 -0.350 14.111 1.00 0.00 C ATOM 666 C GLN A 43 1.320 -1.544 13.763 1.00 0.00 C ATOM 667 O GLN A 43 2.436 -1.649 14.231 1.00 0.00 O ATOM 668 CB GLN A 43 -0.809 -0.845 14.874 1.00 0.00 C ATOM 669 CG GLN A 43 -0.366 -1.612 16.123 1.00 0.00 C ATOM 670 CD GLN A 43 -1.553 -1.762 17.076 1.00 0.00 C ATOM 671 OE1 GLN A 43 -1.607 -1.118 18.105 1.00 0.00 O ATOM 672 NE2 GLN A 43 -2.514 -2.593 16.776 1.00 0.00 N ATOM 0 H GLN A 43 -1.014 0.557 12.808 1.00 0.00 H new ATOM 0 HA GLN A 43 0.981 0.351 14.730 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.437 -0.001 15.158 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.411 -1.490 14.234 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.016 -2.594 15.844 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.448 -1.082 16.619 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.469 -3.134 15.912 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.309 -2.701 17.405 1.00 0.00 H new ATOM 681 N CYS A 44 0.839 -2.445 12.952 1.00 0.00 N ATOM 682 CA CYS A 44 1.651 -3.635 12.576 1.00 0.00 C ATOM 683 C CYS A 44 2.709 -3.243 11.534 1.00 0.00 C ATOM 684 O CYS A 44 3.884 -3.500 11.698 1.00 0.00 O ATOM 685 CB CYS A 44 0.703 -4.699 12.021 1.00 0.00 C ATOM 686 SG CYS A 44 -0.332 -5.315 13.369 1.00 0.00 S ATOM 0 H CYS A 44 -0.089 -2.407 12.531 1.00 0.00 H new ATOM 0 HA CYS A 44 2.176 -4.030 13.445 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.082 -4.277 11.231 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.271 -5.517 11.577 1.00 0.00 H new ATOM 691 N CYS A 45 2.306 -2.622 10.469 1.00 0.00 N ATOM 692 CA CYS A 45 3.288 -2.204 9.422 1.00 0.00 C ATOM 693 C CYS A 45 4.327 -1.257 10.028 1.00 0.00 C ATOM 694 O CYS A 45 5.518 -1.463 9.900 1.00 0.00 O ATOM 695 CB CYS A 45 2.536 -1.474 8.308 1.00 0.00 C ATOM 696 SG CYS A 45 3.693 -0.967 7.004 1.00 0.00 S ATOM 0 H CYS A 45 1.335 -2.381 10.271 1.00 0.00 H new ATOM 0 HA CYS A 45 3.794 -3.084 9.025 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.767 -2.124 7.890 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.027 -0.600 8.714 1.00 0.00 H new ATOM 701 N ARG A 46 3.886 -0.214 10.673 1.00 0.00 N ATOM 702 CA ARG A 46 4.847 0.759 11.273 1.00 0.00 C ATOM 703 C ARG A 46 5.625 0.098 12.422 1.00 0.00 C ATOM 704 O ARG A 46 6.793 0.368 12.617 1.00 0.00 O ATOM 705 CB ARG A 46 4.064 1.983 11.799 1.00 0.00 C ATOM 706 CG ARG A 46 4.952 3.252 11.842 1.00 0.00 C ATOM 707 CD ARG A 46 5.644 3.373 13.206 1.00 0.00 C ATOM 708 NE ARG A 46 6.665 4.457 13.152 1.00 0.00 N ATOM 709 CZ ARG A 46 7.154 4.947 14.259 1.00 0.00 C ATOM 710 NH1 ARG A 46 8.052 5.894 14.213 1.00 0.00 N ATOM 711 NH2 ARG A 46 6.745 4.492 15.411 1.00 0.00 N ATOM 0 H ARG A 46 2.900 0.009 10.812 1.00 0.00 H new ATOM 0 HA ARG A 46 5.560 1.080 10.513 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.199 2.165 11.160 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.683 1.770 12.798 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.700 3.208 11.050 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.343 4.137 11.656 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.909 3.590 13.981 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.116 2.427 13.471 1.00 0.00 H new ATOM 0 HE ARG A 46 6.982 4.816 12.251 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.371 6.251 13.312 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.434 6.277 15.078 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.043 3.753 15.447 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.127 4.875 16.276 1.00 0.00 H new ATOM 725 N SER A 47 4.990 -0.762 13.186 1.00 0.00 N ATOM 726 CA SER A 47 5.700 -1.433 14.327 1.00 0.00 C ATOM 727 C SER A 47 5.378 -2.926 14.316 1.00 0.00 C ATOM 728 O SER A 47 4.291 -3.328 13.973 1.00 0.00 O ATOM 729 CB SER A 47 5.227 -0.823 15.647 1.00 0.00 C ATOM 730 OG SER A 47 5.354 0.591 15.582 1.00 0.00 O ATOM 0 H SER A 47 4.012 -1.029 13.070 1.00 0.00 H new ATOM 0 HA SER A 47 6.776 -1.290 14.223 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.190 -1.098 15.837 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.818 -1.215 16.475 1.00 0.00 H new ATOM 0 HG SER A 47 5.050 0.986 16.426 1.00 0.00 H new ATOM 736 N ILE A 48 6.313 -3.753 14.689 1.00 0.00 N ATOM 737 CA ILE A 48 6.045 -5.219 14.686 1.00 0.00 C ATOM 738 C ILE A 48 5.019 -5.549 15.774 1.00 0.00 C ATOM 739 O ILE A 48 5.345 -5.655 16.939 1.00 0.00 O ATOM 740 CB ILE A 48 7.348 -5.979 14.959 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.425 -5.539 13.961 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.106 -7.483 14.807 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.786 -6.073 14.412 1.00 0.00 C ATOM 0 H ILE A 48 7.247 -3.480 14.995 1.00 0.00 H new ATOM 0 HA ILE A 48 5.652 -5.516 13.714 1.00 0.00 H new ATOM 0 HB ILE A 48 7.682 -5.761 15.973 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.188 -5.913 12.965 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.453 -4.451 13.895 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.033 -8.022 15.001 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.344 -7.803 15.518 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.768 -7.696 13.793 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.553 -5.761 13.703 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.023 -5.678 15.400 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.754 -7.162 14.455 1.00 0.00 H new ATOM 755 N CYS A 49 3.776 -5.709 15.396 1.00 0.00 N ATOM 756 CA CYS A 49 2.718 -6.030 16.399 1.00 0.00 C ATOM 757 C CYS A 49 2.685 -7.542 16.638 1.00 0.00 C ATOM 758 O CYS A 49 3.001 -8.325 15.765 1.00 0.00 O ATOM 759 CB CYS A 49 1.358 -5.558 15.872 1.00 0.00 C ATOM 760 SG CYS A 49 0.898 -6.531 14.415 1.00 0.00 S ATOM 0 H CYS A 49 3.448 -5.631 14.433 1.00 0.00 H new ATOM 0 HA CYS A 49 2.937 -5.522 17.338 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.599 -5.665 16.647 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.404 -4.500 15.615 1.00 0.00 H new ATOM 765 N SER A 50 2.312 -7.958 17.820 1.00 0.00 N ATOM 766 CA SER A 50 2.267 -9.420 18.125 1.00 0.00 C ATOM 767 C SER A 50 0.898 -9.993 17.746 1.00 0.00 C ATOM 768 O SER A 50 -0.048 -9.268 17.509 1.00 0.00 O ATOM 769 CB SER A 50 2.508 -9.631 19.620 1.00 0.00 C ATOM 770 OG SER A 50 3.725 -8.998 19.992 1.00 0.00 O ATOM 0 H SER A 50 2.036 -7.348 18.589 1.00 0.00 H new ATOM 0 HA SER A 50 3.039 -9.930 17.549 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.679 -9.219 20.196 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.555 -10.696 19.846 1.00 0.00 H new ATOM 0 HG SER A 50 3.882 -9.129 20.950 1.00 0.00 H new ATOM 776 N LEU A 51 0.790 -11.294 17.690 1.00 0.00 N ATOM 777 CA LEU A 51 -0.513 -11.927 17.330 1.00 0.00 C ATOM 778 C LEU A 51 -1.617 -11.367 18.225 1.00 0.00 C ATOM 779 O LEU A 51 -2.746 -11.215 17.812 1.00 0.00 O ATOM 780 CB LEU A 51 -0.422 -13.440 17.542 1.00 0.00 C ATOM 781 CG LEU A 51 0.840 -13.985 16.872 1.00 0.00 C ATOM 782 CD1 LEU A 51 0.876 -15.507 17.027 1.00 0.00 C ATOM 783 CD2 LEU A 51 0.834 -13.616 15.381 1.00 0.00 C ATOM 0 H LEU A 51 1.550 -11.948 17.879 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.740 -11.713 16.286 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.405 -13.666 18.608 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.304 -13.928 17.127 1.00 0.00 H new ATOM 0 HG LEU A 51 1.721 -13.550 17.344 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.774 -15.900 16.551 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.884 -15.765 18.086 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.005 -15.942 16.555 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.734 -14.006 14.906 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.045 -14.049 14.903 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.808 -12.532 15.275 1.00 0.00 H new ATOM 795 N TYR A 52 -1.300 -11.066 19.453 1.00 0.00 N ATOM 796 CA TYR A 52 -2.335 -10.521 20.379 1.00 0.00 C ATOM 797 C TYR A 52 -3.109 -9.398 19.680 1.00 0.00 C ATOM 798 O TYR A 52 -4.317 -9.312 19.773 1.00 0.00 O ATOM 799 CB TYR A 52 -1.642 -9.975 21.641 1.00 0.00 C ATOM 800 CG TYR A 52 -2.585 -10.041 22.821 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.555 -9.052 22.989 1.00 0.00 C ATOM 802 CD2 TYR A 52 -2.488 -11.092 23.741 1.00 0.00 C ATOM 803 CE1 TYR A 52 -4.433 -9.108 24.079 1.00 0.00 C ATOM 804 CE2 TYR A 52 -3.364 -11.150 24.831 1.00 0.00 C ATOM 805 CZ TYR A 52 -4.337 -10.157 25.000 1.00 0.00 C ATOM 806 OH TYR A 52 -5.203 -10.214 26.074 1.00 0.00 O ATOM 0 H TYR A 52 -0.370 -11.173 19.857 1.00 0.00 H new ATOM 0 HA TYR A 52 -3.033 -11.310 20.660 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.743 -10.554 21.851 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.326 -8.945 21.475 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.629 -8.243 22.278 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.738 -11.858 23.610 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.183 -8.342 24.208 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.290 -11.960 25.541 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.001 -11.006 26.615 1.00 0.00 H new ATOM 816 N GLN A 53 -2.419 -8.538 18.985 1.00 0.00 N ATOM 817 CA GLN A 53 -3.109 -7.418 18.283 1.00 0.00 C ATOM 818 C GLN A 53 -3.770 -7.937 17.004 1.00 0.00 C ATOM 819 O GLN A 53 -4.944 -7.726 16.777 1.00 0.00 O ATOM 820 CB GLN A 53 -2.092 -6.332 17.934 1.00 0.00 C ATOM 821 CG GLN A 53 -1.255 -6.011 19.173 1.00 0.00 C ATOM 822 CD GLN A 53 -0.399 -4.772 18.909 1.00 0.00 C ATOM 823 OE1 GLN A 53 -0.918 -3.692 18.718 1.00 0.00 O ATOM 824 NE2 GLN A 53 0.899 -4.883 18.895 1.00 0.00 N ATOM 0 H GLN A 53 -1.406 -8.561 18.872 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.875 -7.000 18.936 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.447 -6.668 17.122 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.604 -5.436 17.584 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.907 -5.839 20.030 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.617 -6.859 19.423 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.335 -5.791 19.056 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.479 -4.062 18.723 1.00 0.00 H new ATOM 833 N LEU A 54 -3.033 -8.616 16.165 1.00 0.00 N ATOM 834 CA LEU A 54 -3.643 -9.139 14.911 1.00 0.00 C ATOM 835 C LEU A 54 -4.867 -9.972 15.265 1.00 0.00 C ATOM 836 O LEU A 54 -5.877 -9.946 14.590 1.00 0.00 O ATOM 837 CB LEU A 54 -2.639 -10.003 14.162 1.00 0.00 C ATOM 838 CG LEU A 54 -1.442 -9.149 13.743 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.407 -10.042 13.045 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.895 -8.035 12.782 1.00 0.00 C ATOM 0 H LEU A 54 -2.044 -8.829 16.293 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.933 -8.303 14.274 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.308 -10.826 14.795 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.108 -10.446 13.284 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.999 -8.691 14.628 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.450 -9.439 12.743 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.078 -10.822 13.731 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.857 -10.500 12.164 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.034 -7.433 12.491 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.344 -8.481 11.894 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.629 -7.401 13.280 1.00 0.00 H new ATOM 852 N GLU A 55 -4.774 -10.703 16.329 1.00 0.00 N ATOM 853 CA GLU A 55 -5.917 -11.549 16.768 1.00 0.00 C ATOM 854 C GLU A 55 -7.033 -10.652 17.302 1.00 0.00 C ATOM 855 O GLU A 55 -8.126 -11.098 17.584 1.00 0.00 O ATOM 856 CB GLU A 55 -5.442 -12.496 17.874 1.00 0.00 C ATOM 857 CG GLU A 55 -6.470 -13.620 18.118 1.00 0.00 C ATOM 858 CD GLU A 55 -7.553 -13.140 19.090 1.00 0.00 C ATOM 859 OE1 GLU A 55 -8.716 -13.201 18.728 1.00 0.00 O ATOM 860 OE2 GLU A 55 -7.198 -12.721 20.180 1.00 0.00 O ATOM 0 H GLU A 55 -3.947 -10.755 16.924 1.00 0.00 H new ATOM 0 HA GLU A 55 -6.294 -12.131 15.927 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.481 -12.931 17.598 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.285 -11.935 18.795 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.925 -13.919 17.174 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.970 -14.499 18.524 1.00 0.00 H new ATOM 867 N ASN A 56 -6.755 -9.391 17.463 1.00 0.00 N ATOM 868 CA ASN A 56 -7.787 -8.462 18.007 1.00 0.00 C ATOM 869 C ASN A 56 -8.794 -8.063 16.923 1.00 0.00 C ATOM 870 O ASN A 56 -9.895 -7.642 17.217 1.00 0.00 O ATOM 871 CB ASN A 56 -7.086 -7.209 18.537 1.00 0.00 C ATOM 872 CG ASN A 56 -8.017 -6.452 19.486 1.00 0.00 C ATOM 873 OD1 ASN A 56 -9.220 -6.613 19.435 1.00 0.00 O ATOM 874 ND2 ASN A 56 -7.504 -5.627 20.357 1.00 0.00 N ATOM 0 H ASN A 56 -5.857 -8.960 17.242 1.00 0.00 H new ATOM 0 HA ASN A 56 -8.330 -8.965 18.807 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -6.170 -7.487 19.058 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.797 -6.565 17.707 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.113 -5.116 20.996 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.494 -5.493 20.399 1.00 0.00 H new ATOM 881 N TYR A 57 -8.423 -8.166 15.676 1.00 0.00 N ATOM 882 CA TYR A 57 -9.349 -7.767 14.571 1.00 0.00 C ATOM 883 C TYR A 57 -10.018 -9.003 13.968 1.00 0.00 C ATOM 884 O TYR A 57 -10.916 -8.900 13.155 1.00 0.00 O ATOM 885 CB TYR A 57 -8.526 -7.044 13.506 1.00 0.00 C ATOM 886 CG TYR A 57 -7.519 -6.157 14.199 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.887 -4.891 14.667 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.216 -6.610 14.373 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.945 -4.081 15.309 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.268 -5.805 15.016 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.633 -4.538 15.485 1.00 0.00 C ATOM 892 OH TYR A 57 -4.702 -3.740 16.119 1.00 0.00 O ATOM 0 H TYR A 57 -7.513 -8.511 15.371 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.132 -7.113 14.954 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.018 -7.765 12.865 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.176 -6.450 12.864 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.899 -4.539 14.532 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.934 -7.587 14.010 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.229 -3.103 15.669 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.257 -6.161 15.150 1.00 0.00 H new ATOM 0 HH TYR A 57 -5.154 -3.165 16.772 1.00 0.00 H new ATOM 902 N CYS A 58 -9.592 -10.168 14.357 1.00 0.00 N ATOM 903 CA CYS A 58 -10.203 -11.404 13.808 1.00 0.00 C ATOM 904 C CYS A 58 -11.689 -11.434 14.152 1.00 0.00 C ATOM 905 O CYS A 58 -12.087 -11.866 15.216 1.00 0.00 O ATOM 906 CB CYS A 58 -9.498 -12.621 14.402 1.00 0.00 C ATOM 907 SG CYS A 58 -7.774 -12.631 13.851 1.00 0.00 S ATOM 0 H CYS A 58 -8.844 -10.318 15.034 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.092 -11.422 12.724 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.545 -12.589 15.491 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.999 -13.537 14.088 1.00 0.00 H new ATOM 912 N GLY A 59 -12.510 -10.975 13.251 1.00 0.00 N ATOM 913 CA GLY A 59 -13.978 -10.970 13.511 1.00 0.00 C ATOM 914 C GLY A 59 -14.300 -9.951 14.604 1.00 0.00 C ATOM 915 O GLY A 59 -14.604 -8.820 14.262 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.236 -10.317 15.766 1.00 0.00 O ATOM 0 H GLY A 59 -12.229 -10.602 12.344 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.519 -10.722 12.598 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.307 -11.963 13.817 1.00 0.00 H new