USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 92:sc= -1.66 USER MOD Set 1.2: A 19 SER OG : rot 63:sc= 1.35 USER MOD Set 1.3: A 24 CYS SG : rot 180:sc= -0.209 USER MOD Set 1.4: A 30 CYS SG : rot 31:sc= 0.01 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -30.1! C(o=-31!,f=-36!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -17:sc= 1.02 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.712 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.550 -5.560 -5.896 1.00 0.00 N ATOM 114 CA LYS A 11 66.887 -5.023 -5.813 1.00 0.00 C ATOM 115 C LYS A 11 67.709 -5.735 -4.750 1.00 0.00 C ATOM 116 O LYS A 11 67.328 -6.798 -4.255 1.00 0.00 O ATOM 117 CB LYS A 11 66.818 -3.524 -5.532 1.00 0.00 C ATOM 118 CG LYS A 11 65.681 -2.838 -6.276 1.00 0.00 C ATOM 119 CD LYS A 11 66.161 -1.613 -7.030 1.00 0.00 C ATOM 120 CE LYS A 11 66.778 -1.990 -8.364 1.00 0.00 C ATOM 121 NZ LYS A 11 67.807 -1.006 -8.799 1.00 0.00 N ATOM 0 HA LYS A 11 67.386 -5.187 -6.768 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.694 -3.365 -4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.763 -3.062 -5.816 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.228 -3.541 -6.975 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.905 -2.548 -5.567 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.324 -0.934 -7.193 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.894 -1.077 -6.427 1.00 0.00 H new ATOM 0 HE2 LYS A 11 67.231 -2.979 -8.288 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.996 -2.055 -9.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 68.204 -1.300 -9.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 67.370 -0.067 -8.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 68.567 -0.962 -8.090 1.00 0.00 H new ATOM 135 N THR A 12 68.845 -5.144 -4.421 1.00 0.00 N ATOM 136 CA THR A 12 69.752 -5.710 -3.429 1.00 0.00 C ATOM 137 C THR A 12 69.961 -4.761 -2.254 1.00 0.00 C ATOM 138 O THR A 12 70.904 -4.923 -1.485 1.00 0.00 O ATOM 139 CB THR A 12 71.099 -6.005 -4.080 1.00 0.00 C ATOM 140 OG1 THR A 12 72.069 -6.345 -3.102 1.00 0.00 O ATOM 141 CG2 THR A 12 71.632 -4.836 -4.885 1.00 0.00 C ATOM 0 H THR A 12 69.166 -4.266 -4.828 1.00 0.00 H new ATOM 0 HA THR A 12 69.304 -6.629 -3.051 1.00 0.00 H new ATOM 0 HB THR A 12 70.924 -6.842 -4.756 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.754 -6.064 -2.218 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.593 -5.105 -5.324 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.927 -4.589 -5.678 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.761 -3.973 -4.232 1.00 0.00 H new ATOM 149 N GLU A 13 69.117 -3.746 -2.146 1.00 0.00 N ATOM 150 CA GLU A 13 69.247 -2.769 -1.093 1.00 0.00 C ATOM 151 C GLU A 13 68.334 -3.087 0.095 1.00 0.00 C ATOM 152 O GLU A 13 67.785 -4.181 0.187 1.00 0.00 O ATOM 153 CB GLU A 13 68.960 -1.380 -1.643 1.00 0.00 C ATOM 154 CG GLU A 13 70.207 -0.545 -1.888 1.00 0.00 C ATOM 155 CD GLU A 13 69.975 0.583 -2.875 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.213 1.515 -2.540 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.556 0.536 -3.980 1.00 0.00 O ATOM 0 H GLU A 13 68.335 -3.583 -2.780 1.00 0.00 H new ATOM 0 HA GLU A 13 70.272 -2.802 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.410 -1.477 -2.579 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.311 -0.850 -0.945 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.551 -0.128 -0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.003 -1.190 -2.261 1.00 0.00 H new ATOM 164 N LEU A 14 68.197 -2.130 1.013 1.00 0.00 N ATOM 165 CA LEU A 14 67.368 -2.316 2.201 1.00 0.00 C ATOM 166 C LEU A 14 67.148 -1.013 2.960 1.00 0.00 C ATOM 167 O LEU A 14 67.965 -0.095 2.909 1.00 0.00 O ATOM 168 CB LEU A 14 67.983 -3.340 3.164 1.00 0.00 C ATOM 169 CG LEU A 14 69.498 -3.258 3.415 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.244 -4.270 2.564 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.036 -1.853 3.183 1.00 0.00 C ATOM 0 H LEU A 14 68.650 -1.218 0.955 1.00 0.00 H new ATOM 0 HA LEU A 14 66.408 -2.683 1.837 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.477 -3.244 4.125 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.759 -4.337 2.784 1.00 0.00 H new ATOM 0 HG LEU A 14 69.666 -3.501 4.464 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.313 -4.192 2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.902 -5.275 2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.053 -4.070 1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.110 -1.839 3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.844 -1.556 2.152 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.540 -1.157 3.860 1.00 0.00 H new ATOM 183 N CYS A 15 66.031 -0.955 3.678 1.00 0.00 N ATOM 184 CA CYS A 15 65.681 0.209 4.469 1.00 0.00 C ATOM 185 C CYS A 15 66.578 0.268 5.708 1.00 0.00 C ATOM 186 O CYS A 15 66.182 -0.166 6.790 1.00 0.00 O ATOM 187 CB CYS A 15 64.183 0.137 4.860 1.00 0.00 C ATOM 188 SG CYS A 15 63.445 1.681 5.525 1.00 0.00 S ATOM 0 H CYS A 15 65.349 -1.712 3.725 1.00 0.00 H new ATOM 0 HA CYS A 15 65.837 1.119 3.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.613 -0.164 3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 15 64.060 -0.650 5.604 1.00 0.00 H new ATOM 0 HG CYS A 15 62.922 2.366 4.552 1.00 0.00 H new ATOM 193 N ARG A 16 67.798 0.799 5.543 1.00 0.00 N ATOM 194 CA ARG A 16 68.750 0.883 6.634 1.00 0.00 C ATOM 195 C ARG A 16 68.358 1.957 7.656 1.00 0.00 C ATOM 196 O ARG A 16 67.522 1.719 8.529 1.00 0.00 O ATOM 197 CB ARG A 16 70.156 1.150 6.077 1.00 0.00 C ATOM 198 CG ARG A 16 70.992 -0.109 5.931 1.00 0.00 C ATOM 199 CD ARG A 16 72.434 0.218 5.582 1.00 0.00 C ATOM 200 NE ARG A 16 73.281 0.278 6.770 1.00 0.00 N ATOM 201 CZ ARG A 16 74.027 -0.736 7.206 1.00 0.00 C ATOM 202 NH1 ARG A 16 74.037 -1.895 6.560 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.765 -0.589 8.298 1.00 0.00 N ATOM 0 H ARG A 16 68.139 1.175 4.658 1.00 0.00 H new ATOM 0 HA ARG A 16 68.746 -0.072 7.159 1.00 0.00 H new ATOM 0 HB2 ARG A 16 70.068 1.635 5.105 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.674 1.848 6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.961 -0.677 6.861 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.564 -0.744 5.155 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.822 -0.536 4.897 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.473 1.174 5.059 1.00 0.00 H new ATOM 0 HE ARG A 16 73.303 1.150 7.299 1.00 0.00 H new ATOM 0 HH11 ARG A 16 73.470 -2.016 5.721 1.00 0.00 H new ATOM 0 HH12 ARG A 16 74.612 -2.665 6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 16 74.760 0.298 8.801 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.337 -1.363 8.635 1.00 0.00 H new ATOM 217 N THR A 17 68.970 3.137 7.544 1.00 0.00 N ATOM 218 CA THR A 17 68.692 4.244 8.447 1.00 0.00 C ATOM 219 C THR A 17 67.351 4.877 8.101 1.00 0.00 C ATOM 220 O THR A 17 66.697 5.506 8.931 1.00 0.00 O ATOM 221 CB THR A 17 69.805 5.294 8.366 1.00 0.00 C ATOM 222 OG1 THR A 17 69.614 6.302 9.344 1.00 0.00 O ATOM 223 CG2 THR A 17 69.893 5.977 7.017 1.00 0.00 C ATOM 0 H THR A 17 69.666 3.347 6.829 1.00 0.00 H new ATOM 0 HA THR A 17 68.650 3.859 9.466 1.00 0.00 H new ATOM 0 HB THR A 17 70.731 4.744 8.536 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.335 6.963 9.278 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.702 6.708 7.031 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.089 5.233 6.245 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.951 6.483 6.803 1.00 0.00 H new ATOM 231 N TYR A 18 66.959 4.682 6.854 1.00 0.00 N ATOM 232 CA TYR A 18 65.728 5.191 6.308 1.00 0.00 C ATOM 233 C TYR A 18 64.530 4.859 7.200 1.00 0.00 C ATOM 234 O TYR A 18 63.694 5.716 7.484 1.00 0.00 O ATOM 235 CB TYR A 18 65.560 4.546 4.946 1.00 0.00 C ATOM 236 CG TYR A 18 66.468 5.113 3.873 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.797 5.435 4.129 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.980 5.358 2.603 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.606 5.970 3.144 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.777 5.900 1.618 1.00 0.00 C ATOM 241 CZ TYR A 18 68.089 6.201 1.890 1.00 0.00 C ATOM 242 OH TYR A 18 68.883 6.746 0.907 1.00 0.00 O ATOM 0 H TYR A 18 67.509 4.149 6.180 1.00 0.00 H new ATOM 0 HA TYR A 18 65.770 6.278 6.238 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.748 3.476 5.037 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.524 4.661 4.627 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.204 5.264 5.115 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.951 5.119 2.378 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.638 6.205 3.358 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.371 6.088 0.635 1.00 0.00 H new ATOM 0 HH TYR A 18 68.363 6.842 0.082 1.00 0.00 H new ATOM 252 N SER A 19 64.458 3.599 7.624 1.00 0.00 N ATOM 253 CA SER A 19 63.369 3.113 8.473 1.00 0.00 C ATOM 254 C SER A 19 63.116 4.011 9.687 1.00 0.00 C ATOM 255 O SER A 19 62.103 3.861 10.371 1.00 0.00 O ATOM 256 CB SER A 19 63.663 1.682 8.933 1.00 0.00 C ATOM 257 OG SER A 19 62.810 0.755 8.288 1.00 0.00 O ATOM 0 H SER A 19 65.150 2.887 7.390 1.00 0.00 H new ATOM 0 HA SER A 19 62.462 3.132 7.869 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.703 1.434 8.719 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.534 1.610 10.013 1.00 0.00 H new ATOM 0 HG SER A 19 62.977 0.774 7.322 1.00 0.00 H new ATOM 263 N GLU A 20 64.022 4.944 9.947 1.00 0.00 N ATOM 264 CA GLU A 20 63.877 5.857 11.072 1.00 0.00 C ATOM 265 C GLU A 20 63.290 7.180 10.612 1.00 0.00 C ATOM 266 O GLU A 20 63.596 8.243 11.151 1.00 0.00 O ATOM 267 CB GLU A 20 65.219 6.074 11.758 1.00 0.00 C ATOM 268 CG GLU A 20 65.255 5.468 13.142 1.00 0.00 C ATOM 269 CD GLU A 20 66.588 4.820 13.463 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.626 5.340 13.002 1.00 0.00 O ATOM 271 OE2 GLU A 20 66.593 3.794 14.175 1.00 0.00 O ATOM 0 H GLU A 20 64.866 5.088 9.393 1.00 0.00 H new ATOM 0 HA GLU A 20 63.192 5.411 11.793 1.00 0.00 H new ATOM 0 HB2 GLU A 20 66.011 5.636 11.150 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.423 7.143 11.825 1.00 0.00 H new ATOM 0 HG2 GLU A 20 65.046 6.243 13.879 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.464 4.724 13.229 1.00 0.00 H new ATOM 278 N SER A 21 62.436 7.084 9.610 1.00 0.00 N ATOM 279 CA SER A 21 61.762 8.250 9.038 1.00 0.00 C ATOM 280 C SER A 21 62.737 9.153 8.285 1.00 0.00 C ATOM 281 O SER A 21 62.428 10.311 8.004 1.00 0.00 O ATOM 282 CB SER A 21 61.056 9.048 10.137 1.00 0.00 C ATOM 283 OG SER A 21 60.874 8.264 11.303 1.00 0.00 O ATOM 0 H SER A 21 62.186 6.201 9.166 1.00 0.00 H new ATOM 0 HA SER A 21 61.023 7.884 8.325 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.642 9.935 10.380 1.00 0.00 H new ATOM 0 HB3 SER A 21 60.088 9.395 9.774 1.00 0.00 H new ATOM 0 HG SER A 21 60.423 8.798 11.989 1.00 0.00 H new ATOM 289 N GLY A 22 63.914 8.625 7.962 1.00 0.00 N ATOM 290 CA GLY A 22 64.905 9.402 7.252 1.00 0.00 C ATOM 291 C GLY A 22 64.438 9.846 5.884 1.00 0.00 C ATOM 292 O GLY A 22 63.853 10.920 5.727 1.00 0.00 O ATOM 0 H GLY A 22 64.196 7.670 8.182 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.163 10.280 7.844 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.814 8.811 7.145 1.00 0.00 H new ATOM 296 N ARG A 23 64.730 9.026 4.895 1.00 0.00 N ATOM 297 CA ARG A 23 64.369 9.314 3.514 1.00 0.00 C ATOM 298 C ARG A 23 63.294 8.372 3.012 1.00 0.00 C ATOM 299 O ARG A 23 62.179 8.773 2.683 1.00 0.00 O ATOM 300 CB ARG A 23 65.600 9.176 2.619 1.00 0.00 C ATOM 301 CG ARG A 23 65.400 9.660 1.192 1.00 0.00 C ATOM 302 CD ARG A 23 64.932 8.536 0.274 1.00 0.00 C ATOM 303 NE ARG A 23 63.643 8.848 -0.336 1.00 0.00 N ATOM 304 CZ ARG A 23 63.504 9.429 -1.527 1.00 0.00 C ATOM 305 NH1 ARG A 23 64.571 9.758 -2.246 1.00 0.00 N ATOM 306 NH2 ARG A 23 62.292 9.676 -2.002 1.00 0.00 N ATOM 0 H ARG A 23 65.223 8.142 5.021 1.00 0.00 H new ATOM 0 HA ARG A 23 63.984 10.333 3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.423 9.734 3.066 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.900 8.129 2.595 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.668 10.467 1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.335 10.073 0.814 1.00 0.00 H new ATOM 0 HD2 ARG A 23 65.674 8.369 -0.506 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.852 7.609 0.842 1.00 0.00 H new ATOM 0 HE ARG A 23 62.797 8.607 0.181 1.00 0.00 H new ATOM 0 HH11 ARG A 23 65.506 9.566 -1.888 1.00 0.00 H new ATOM 0 HH12 ARG A 23 64.455 10.202 -3.157 1.00 0.00 H new ATOM 0 HH21 ARG A 23 61.469 9.422 -1.456 1.00 0.00 H new ATOM 0 HH22 ARG A 23 62.182 10.121 -2.913 1.00 0.00 H new ATOM 320 N CYS A 24 63.667 7.116 2.962 1.00 0.00 N ATOM 321 CA CYS A 24 62.795 6.052 2.481 1.00 0.00 C ATOM 322 C CYS A 24 62.485 6.280 1.002 1.00 0.00 C ATOM 323 O CYS A 24 61.446 6.848 0.651 1.00 0.00 O ATOM 324 CB CYS A 24 61.492 5.974 3.276 1.00 0.00 C ATOM 325 SG CYS A 24 61.487 4.796 4.684 1.00 0.00 S ATOM 0 H CYS A 24 64.589 6.793 3.254 1.00 0.00 H new ATOM 0 HA CYS A 24 63.318 5.105 2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.261 6.969 3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.688 5.699 2.594 1.00 0.00 H new ATOM 0 HG CYS A 24 60.328 4.828 5.273 1.00 0.00 H new ATOM 330 N ARG A 25 63.405 5.840 0.145 1.00 0.00 N ATOM 331 CA ARG A 25 63.265 5.989 -1.305 1.00 0.00 C ATOM 332 C ARG A 25 61.905 5.479 -1.800 1.00 0.00 C ATOM 333 O ARG A 25 61.428 5.868 -2.864 1.00 0.00 O ATOM 334 CB ARG A 25 64.434 5.276 -1.993 1.00 0.00 C ATOM 335 CG ARG A 25 64.354 5.243 -3.512 1.00 0.00 C ATOM 336 CD ARG A 25 65.175 6.361 -4.134 1.00 0.00 C ATOM 337 NE ARG A 25 65.904 5.913 -5.319 1.00 0.00 N ATOM 338 CZ ARG A 25 65.388 5.893 -6.547 1.00 0.00 C ATOM 339 NH1 ARG A 25 64.137 6.284 -6.757 1.00 0.00 N ATOM 340 NH2 ARG A 25 66.126 5.477 -7.569 1.00 0.00 N ATOM 0 H ARG A 25 64.265 5.372 0.433 1.00 0.00 H new ATOM 0 HA ARG A 25 63.298 7.048 -1.562 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.363 5.767 -1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.485 4.252 -1.623 1.00 0.00 H new ATOM 0 HG2 ARG A 25 64.712 4.280 -3.876 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.314 5.335 -3.825 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.517 7.187 -4.404 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.881 6.745 -3.398 1.00 0.00 H new ATOM 0 HE ARG A 25 66.866 5.596 -5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 25 63.564 6.602 -5.975 1.00 0.00 H new ATOM 0 HH12 ARG A 25 63.749 6.266 -7.700 1.00 0.00 H new ATOM 0 HH21 ARG A 25 67.087 5.173 -7.414 1.00 0.00 H new ATOM 0 HH22 ARG A 25 65.732 5.461 -8.510 1.00 0.00 H new ATOM 354 N TYR A 26 61.283 4.640 -0.990 1.00 0.00 N ATOM 355 CA TYR A 26 59.961 4.086 -1.257 1.00 0.00 C ATOM 356 C TYR A 26 59.226 4.014 0.080 1.00 0.00 C ATOM 357 O TYR A 26 58.776 2.960 0.506 1.00 0.00 O ATOM 358 CB TYR A 26 60.058 2.684 -1.876 1.00 0.00 C ATOM 359 CG TYR A 26 60.707 2.618 -3.243 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.551 3.639 -4.169 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.467 1.514 -3.608 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.134 3.563 -5.419 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.054 1.430 -4.853 1.00 0.00 C ATOM 364 CZ TYR A 26 61.886 2.458 -5.756 1.00 0.00 C ATOM 365 OH TYR A 26 62.469 2.383 -7.001 1.00 0.00 O ATOM 0 H TYR A 26 61.688 4.317 -0.111 1.00 0.00 H new ATOM 0 HA TYR A 26 59.430 4.717 -1.970 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.619 2.043 -1.195 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.053 2.268 -1.950 1.00 0.00 H new ATOM 0 HD1 TYR A 26 59.964 4.507 -3.908 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.601 0.706 -2.904 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.001 4.366 -6.129 1.00 0.00 H new ATOM 0 HE2 TYR A 26 62.642 0.564 -5.119 1.00 0.00 H new ATOM 0 HH TYR A 26 62.965 1.542 -7.080 1.00 0.00 H new ATOM 375 N GLY A 27 59.132 5.157 0.747 1.00 0.00 N ATOM 376 CA GLY A 27 58.501 5.227 2.066 1.00 0.00 C ATOM 377 C GLY A 27 57.290 4.328 2.266 1.00 0.00 C ATOM 378 O GLY A 27 57.071 3.841 3.374 1.00 0.00 O ATOM 0 H GLY A 27 59.483 6.050 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 27 59.247 4.974 2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.199 6.258 2.250 1.00 0.00 H new ATOM 382 N ALA A 28 56.509 4.089 1.229 1.00 0.00 N ATOM 383 CA ALA A 28 55.335 3.230 1.359 1.00 0.00 C ATOM 384 C ALA A 28 55.509 1.919 0.600 1.00 0.00 C ATOM 385 O ALA A 28 54.764 0.962 0.815 1.00 0.00 O ATOM 386 CB ALA A 28 54.091 3.962 0.880 1.00 0.00 C ATOM 0 H ALA A 28 56.659 4.470 0.295 1.00 0.00 H new ATOM 0 HA ALA A 28 55.218 2.985 2.415 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.223 3.310 0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 28 53.943 4.860 1.480 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.213 4.241 -0.166 1.00 0.00 H new ATOM 392 N LYS A 29 56.471 1.896 -0.307 1.00 0.00 N ATOM 393 CA LYS A 29 56.728 0.740 -1.122 1.00 0.00 C ATOM 394 C LYS A 29 58.174 0.292 -1.042 1.00 0.00 C ATOM 395 O LYS A 29 58.693 -0.304 -1.987 1.00 0.00 O ATOM 396 CB LYS A 29 56.406 1.084 -2.557 1.00 0.00 C ATOM 397 CG LYS A 29 55.956 -0.110 -3.346 1.00 0.00 C ATOM 398 CD LYS A 29 54.591 0.115 -3.972 1.00 0.00 C ATOM 399 CE LYS A 29 53.503 0.190 -2.913 1.00 0.00 C ATOM 400 NZ LYS A 29 52.169 0.484 -3.503 1.00 0.00 N ATOM 0 H LYS A 29 57.092 2.684 -0.493 1.00 0.00 H new ATOM 0 HA LYS A 29 56.105 -0.076 -0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.626 1.845 -2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.287 1.517 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.684 -0.326 -4.128 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.919 -0.984 -2.695 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.602 1.038 -4.551 1.00 0.00 H new ATOM 0 HD3 LYS A 29 54.369 -0.695 -4.667 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.459 -0.755 -2.371 1.00 0.00 H new ATOM 0 HE3 LYS A 29 53.756 0.963 -2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.457 0.526 -2.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 52.202 1.398 -3.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 51.914 -0.266 -4.177 1.00 0.00 H new ATOM 414 N CYS A 30 58.840 0.601 0.059 1.00 0.00 N ATOM 415 CA CYS A 30 60.251 0.253 0.174 1.00 0.00 C ATOM 416 C CYS A 30 60.500 -1.182 0.597 1.00 0.00 C ATOM 417 O CYS A 30 59.996 -1.662 1.613 1.00 0.00 O ATOM 418 CB CYS A 30 61.023 1.210 1.079 1.00 0.00 C ATOM 419 SG CYS A 30 60.511 1.254 2.831 1.00 0.00 S ATOM 0 H CYS A 30 58.442 1.079 0.867 1.00 0.00 H new ATOM 0 HA CYS A 30 60.633 0.356 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.079 0.944 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.932 2.216 0.670 1.00 0.00 H new ATOM 0 HG CYS A 30 60.072 0.082 3.184 1.00 0.00 H new ATOM 424 N GLN A 31 61.303 -1.843 -0.221 1.00 0.00 N ATOM 425 CA GLN A 31 61.692 -3.221 -0.013 1.00 0.00 C ATOM 426 C GLN A 31 63.205 -3.370 -0.172 1.00 0.00 C ATOM 427 O GLN A 31 63.785 -4.383 0.216 1.00 0.00 O ATOM 428 CB GLN A 31 60.977 -4.112 -1.015 1.00 0.00 C ATOM 429 CG GLN A 31 60.010 -5.094 -0.385 1.00 0.00 C ATOM 430 CD GLN A 31 59.991 -6.429 -1.102 1.00 0.00 C ATOM 431 OE1 GLN A 31 60.153 -7.482 -0.485 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.802 -6.393 -2.417 1.00 0.00 N ATOM 0 H GLN A 31 61.707 -1.427 -1.060 1.00 0.00 H new ATOM 0 HA GLN A 31 61.413 -3.520 0.997 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.433 -3.484 -1.721 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.720 -4.666 -1.588 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.283 -5.249 0.659 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.007 -4.667 -0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.672 -5.498 -2.889 1.00 0.00 H new ATOM 0 HE22 GLN A 31 59.787 -7.260 -2.954 1.00 0.00 H new ATOM 441 N PHE A 32 63.835 -2.350 -0.755 1.00 0.00 N ATOM 442 CA PHE A 32 65.267 -2.369 -0.986 1.00 0.00 C ATOM 443 C PHE A 32 65.841 -0.964 -1.169 1.00 0.00 C ATOM 444 O PHE A 32 66.412 -0.398 -0.240 1.00 0.00 O ATOM 445 CB PHE A 32 65.582 -3.190 -2.230 1.00 0.00 C ATOM 446 CG PHE A 32 65.315 -4.652 -2.091 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.072 -5.169 -2.408 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.316 -5.515 -1.684 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.831 -6.529 -2.320 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.082 -6.874 -1.588 1.00 0.00 C ATOM 451 CZ PHE A 32 64.837 -7.383 -1.907 1.00 0.00 C ATOM 0 H PHE A 32 63.369 -1.501 -1.074 1.00 0.00 H new ATOM 0 HA PHE A 32 65.727 -2.815 -0.104 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.995 -2.804 -3.063 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.632 -3.048 -2.487 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.282 -4.505 -2.727 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.292 -5.123 -1.438 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.858 -6.923 -2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.871 -7.537 -1.264 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.651 -8.444 -1.834 1.00 0.00 H new ATOM 461 N ALA A 33 65.721 -0.432 -2.396 1.00 0.00 N ATOM 462 CA ALA A 33 66.254 0.889 -2.743 1.00 0.00 C ATOM 463 C ALA A 33 66.143 1.866 -1.583 1.00 0.00 C ATOM 464 O ALA A 33 65.054 2.305 -1.246 1.00 0.00 O ATOM 465 CB ALA A 33 65.541 1.440 -3.968 1.00 0.00 C ATOM 0 H ALA A 33 65.254 -0.905 -3.170 1.00 0.00 H new ATOM 0 HA ALA A 33 67.313 0.768 -2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 33 65.947 2.421 -4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.689 0.764 -4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.475 1.530 -3.759 1.00 0.00 H new ATOM 471 N HIS A 34 67.284 2.198 -0.981 1.00 0.00 N ATOM 472 CA HIS A 34 67.321 3.114 0.158 1.00 0.00 C ATOM 473 C HIS A 34 68.793 3.530 0.462 1.00 0.00 C ATOM 474 O HIS A 34 69.550 3.810 -0.465 1.00 0.00 O ATOM 475 CB HIS A 34 66.675 2.404 1.356 1.00 0.00 C ATOM 476 CG HIS A 34 65.246 2.733 1.632 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.287 3.083 0.711 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.630 2.734 2.818 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.140 3.276 1.386 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.314 3.065 2.669 1.00 0.00 N ATOM 0 H HIS A 34 68.198 1.845 -1.264 1.00 0.00 H new ATOM 0 HA HIS A 34 66.768 4.028 -0.060 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.753 1.328 1.198 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.258 2.639 2.247 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.421 3.178 -0.296 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.106 2.505 3.760 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.203 3.565 0.933 1.00 0.00 H new ATOM 488 N GLY A 35 69.199 3.561 1.753 1.00 0.00 N ATOM 489 CA GLY A 35 70.551 3.926 2.135 1.00 0.00 C ATOM 490 C GLY A 35 71.618 3.167 1.375 1.00 0.00 C ATOM 491 O GLY A 35 71.792 3.348 0.170 1.00 0.00 O ATOM 0 H GLY A 35 68.592 3.333 2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.690 4.995 1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.679 3.747 3.203 1.00 0.00 H new ATOM 495 N LEU A 36 72.336 2.310 2.092 1.00 0.00 N ATOM 496 CA LEU A 36 73.398 1.511 1.505 1.00 0.00 C ATOM 497 C LEU A 36 72.807 0.347 0.709 1.00 0.00 C ATOM 498 O LEU A 36 72.651 0.432 -0.509 1.00 0.00 O ATOM 499 CB LEU A 36 74.321 1.000 2.613 1.00 0.00 C ATOM 500 CG LEU A 36 75.379 0.001 2.159 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.761 0.633 2.191 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.338 -1.252 3.023 1.00 0.00 C ATOM 0 H LEU A 36 72.197 2.152 3.090 1.00 0.00 H new ATOM 0 HA LEU A 36 73.979 2.127 0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.821 1.853 3.071 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.711 0.534 3.387 1.00 0.00 H new ATOM 0 HG LEU A 36 75.161 -0.287 1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.502 -0.096 1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.782 1.496 1.525 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.991 0.953 3.207 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.100 -1.953 2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.529 -0.984 4.062 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.356 -1.717 2.943 1.00 0.00 H new ATOM 514 N GLY A 37 72.450 -0.726 1.410 1.00 0.00 N ATOM 515 CA GLY A 37 71.858 -1.878 0.770 1.00 0.00 C ATOM 516 C GLY A 37 72.760 -2.538 -0.245 1.00 0.00 C ATOM 517 O GLY A 37 72.719 -2.222 -1.435 1.00 0.00 O ATOM 0 H GLY A 37 72.564 -0.814 2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.589 -2.608 1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.933 -1.575 0.279 1.00 0.00 H new