USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 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 22 SER OG : rot 180:sc= -1.47 USER MOD Set 1.2: A 28 SER OG : rot 160:sc= -0.178 USER MOD Set 2.1: A 15 SER OG : rot 22:sc= 0.582 USER MOD Set 2.2: A 16 HIS : no HE2:sc= -0.182! C(o=0.4!,f=-4.2!) USER MOD Single : A 7 SER OG : rot 26:sc= 0.124 USER MOD Single : A 9 HIS : no HD1:sc= -15.5! C(o=-16!,f=-10!) USER MOD Single : A 19 LYS NZ :NH3+ -140:sc= -2.35! (180deg=-5.02!) USER MOD Single : A 29 CYS SG : rot -14:sc= 0.0994! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N SER A 7 -0.025 -0.217 -4.779 1.00 0.00 N ATOM 89 CA SER A 7 -0.985 -1.275 -4.534 1.00 0.00 C ATOM 90 C SER A 7 -1.739 -1.045 -3.228 1.00 0.00 C ATOM 91 O SER A 7 -1.226 -1.322 -2.143 1.00 0.00 O ATOM 92 CB SER A 7 -0.268 -2.625 -4.513 1.00 0.00 C ATOM 93 OG SER A 7 0.457 -2.830 -5.718 1.00 0.00 O ATOM 0 HA SER A 7 -1.718 -1.272 -5.341 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.412 -2.667 -3.662 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.995 -3.426 -4.380 1.00 0.00 H new ATOM 0 HG SER A 7 0.687 -1.963 -6.113 1.00 0.00 H new ATOM 99 N CYS A 8 -2.960 -0.553 -3.341 1.00 0.00 N ATOM 100 CA CYS A 8 -3.799 -0.309 -2.179 1.00 0.00 C ATOM 101 C CYS A 8 -4.313 -1.646 -1.653 1.00 0.00 C ATOM 102 O CYS A 8 -4.509 -2.573 -2.433 1.00 0.00 O ATOM 103 CB CYS A 8 -4.957 0.616 -2.553 1.00 0.00 C ATOM 104 SG CYS A 8 -4.474 2.059 -3.557 1.00 0.00 S ATOM 0 H CYS A 8 -3.396 -0.313 -4.231 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.220 0.182 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.703 0.041 -3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.435 0.968 -1.639 1.00 0.00 H new ATOM 109 N HIS A 9 -4.486 -1.761 -0.336 1.00 0.00 N ATOM 110 CA HIS A 9 -4.940 -3.015 0.279 1.00 0.00 C ATOM 111 C HIS A 9 -6.293 -3.484 -0.259 1.00 0.00 C ATOM 112 O HIS A 9 -7.297 -3.485 0.458 1.00 0.00 O ATOM 113 CB HIS A 9 -5.005 -2.910 1.809 1.00 0.00 C ATOM 114 CG HIS A 9 -3.740 -3.298 2.496 1.00 0.00 C ATOM 115 ND1 HIS A 9 -3.693 -3.758 3.794 1.00 0.00 N ATOM 116 CD2 HIS A 9 -2.468 -3.269 2.063 1.00 0.00 C ATOM 117 CE1 HIS A 9 -2.440 -3.998 4.125 1.00 0.00 C ATOM 118 NE2 HIS A 9 -1.673 -3.711 3.091 1.00 0.00 N ATOM 0 H HIS A 9 -4.320 -1.004 0.327 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.193 -3.760 0.005 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.256 -1.885 2.083 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.814 -3.544 2.173 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.133 -2.955 1.085 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.099 -4.367 5.081 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.658 -3.802 3.060 1.00 0.00 H new ATOM 127 N PHE A 10 -6.309 -3.929 -1.502 1.00 0.00 N ATOM 128 CA PHE A 10 -7.518 -4.453 -2.104 1.00 0.00 C ATOM 129 C PHE A 10 -7.627 -5.927 -1.755 1.00 0.00 C ATOM 130 O PHE A 10 -8.048 -6.751 -2.570 1.00 0.00 O ATOM 131 CB PHE A 10 -7.517 -4.258 -3.624 1.00 0.00 C ATOM 132 CG PHE A 10 -8.100 -2.945 -4.065 1.00 0.00 C ATOM 133 CD1 PHE A 10 -7.513 -1.747 -3.696 1.00 0.00 C ATOM 134 CD2 PHE A 10 -9.246 -2.912 -4.843 1.00 0.00 C ATOM 135 CE1 PHE A 10 -8.055 -0.541 -4.097 1.00 0.00 C ATOM 136 CE2 PHE A 10 -9.793 -1.712 -5.246 1.00 0.00 C ATOM 137 CZ PHE A 10 -9.197 -0.524 -4.873 1.00 0.00 C ATOM 0 H PHE A 10 -5.494 -3.937 -2.115 1.00 0.00 H new ATOM 0 HA PHE A 10 -8.379 -3.910 -1.713 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.493 -4.332 -3.990 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.080 -5.069 -4.086 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.621 -1.755 -3.087 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.717 -3.838 -5.138 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.586 0.387 -3.804 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.686 -1.702 -5.853 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.623 0.417 -5.188 1.00 0.00 H new ATOM 147 N GLY A 11 -7.222 -6.253 -0.534 1.00 0.00 N ATOM 148 CA GLY A 11 -7.257 -7.628 -0.083 1.00 0.00 C ATOM 149 C GLY A 11 -6.427 -8.533 -0.969 1.00 0.00 C ATOM 150 O GLY A 11 -6.849 -9.644 -1.302 1.00 0.00 O ATOM 0 H GLY A 11 -6.869 -5.586 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.888 -7.684 0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.289 -7.980 -0.069 1.00 0.00 H new ATOM 154 N GLY A 12 -5.248 -8.059 -1.359 1.00 0.00 N ATOM 155 CA GLY A 12 -4.379 -8.845 -2.213 1.00 0.00 C ATOM 156 C GLY A 12 -3.055 -8.160 -2.495 1.00 0.00 C ATOM 157 O GLY A 12 -2.646 -8.034 -3.653 1.00 0.00 O ATOM 0 H GLY A 12 -4.880 -7.144 -1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.191 -9.810 -1.742 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.888 -9.044 -3.156 1.00 0.00 H new ATOM 161 N CYS A 13 -2.382 -7.717 -1.442 1.00 0.00 N ATOM 162 CA CYS A 13 -1.092 -7.049 -1.584 1.00 0.00 C ATOM 163 C CYS A 13 0.012 -8.064 -1.883 1.00 0.00 C ATOM 164 O CYS A 13 0.021 -9.167 -1.332 1.00 0.00 O ATOM 165 CB CYS A 13 -0.755 -6.240 -0.326 1.00 0.00 C ATOM 166 SG CYS A 13 -1.419 -4.544 -0.333 1.00 0.00 S ATOM 0 H CYS A 13 -2.706 -7.807 -0.479 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.159 -6.358 -2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.142 -6.767 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.328 -6.194 -0.216 1.00 0.00 H new ATOM 171 N PRO A 14 0.952 -7.705 -2.774 1.00 0.00 N ATOM 172 CA PRO A 14 2.061 -8.576 -3.172 1.00 0.00 C ATOM 173 C PRO A 14 2.637 -9.385 -2.013 1.00 0.00 C ATOM 174 O PRO A 14 2.941 -10.570 -2.160 1.00 0.00 O ATOM 175 CB PRO A 14 3.097 -7.586 -3.694 1.00 0.00 C ATOM 176 CG PRO A 14 2.298 -6.455 -4.252 1.00 0.00 C ATOM 177 CD PRO A 14 0.995 -6.415 -3.488 1.00 0.00 C ATOM 0 HA PRO A 14 1.746 -9.327 -3.897 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.758 -7.247 -2.896 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.727 -8.040 -4.459 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.836 -5.513 -4.146 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.116 -6.600 -5.317 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.966 -5.575 -2.794 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.143 -6.303 -4.159 1.00 0.00 H new ATOM 185 N SER A 15 2.789 -8.746 -0.861 1.00 0.00 N ATOM 186 CA SER A 15 3.331 -9.417 0.308 1.00 0.00 C ATOM 187 C SER A 15 3.162 -8.546 1.550 1.00 0.00 C ATOM 188 O SER A 15 2.250 -7.718 1.613 1.00 0.00 O ATOM 189 CB SER A 15 4.814 -9.743 0.080 1.00 0.00 C ATOM 190 OG SER A 15 5.329 -10.572 1.110 1.00 0.00 O ATOM 0 H SER A 15 2.545 -7.767 -0.713 1.00 0.00 H new ATOM 0 HA SER A 15 2.785 -10.347 0.466 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.934 -10.240 -0.883 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.388 -8.818 0.035 1.00 0.00 H new ATOM 0 HG SER A 15 4.591 -11.045 1.549 1.00 0.00 H new ATOM 196 N HIS A 16 4.044 -8.735 2.525 1.00 0.00 N ATOM 197 CA HIS A 16 4.005 -7.977 3.774 1.00 0.00 C ATOM 198 C HIS A 16 4.475 -6.541 3.565 1.00 0.00 C ATOM 199 O HIS A 16 5.224 -5.994 4.376 1.00 0.00 O ATOM 200 CB HIS A 16 4.868 -8.663 4.837 1.00 0.00 C ATOM 201 CG HIS A 16 6.326 -8.719 4.497 1.00 0.00 C ATOM 202 ND1 HIS A 16 7.151 -7.615 4.523 1.00 0.00 N ATOM 203 CD2 HIS A 16 7.106 -9.756 4.114 1.00 0.00 C ATOM 204 CE1 HIS A 16 8.371 -7.970 4.168 1.00 0.00 C ATOM 205 NE2 HIS A 16 8.370 -9.263 3.916 1.00 0.00 N ATOM 0 H HIS A 16 4.803 -9.414 2.474 1.00 0.00 H new ATOM 0 HA HIS A 16 2.971 -7.948 4.117 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.746 -8.137 5.784 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.502 -9.678 4.988 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.863 -6.670 4.777 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.791 -10.781 3.988 1.00 0.00 H new ATOM 0 HE1 HIS A 16 9.225 -7.313 4.096 1.00 0.00 H new ATOM 214 N LEU A 17 4.024 -5.933 2.482 1.00 0.00 N ATOM 215 CA LEU A 17 4.388 -4.563 2.166 1.00 0.00 C ATOM 216 C LEU A 17 3.907 -3.629 3.271 1.00 0.00 C ATOM 217 O LEU A 17 2.784 -3.768 3.766 1.00 0.00 O ATOM 218 CB LEU A 17 3.782 -4.159 0.823 1.00 0.00 C ATOM 219 CG LEU A 17 4.135 -5.077 -0.355 1.00 0.00 C ATOM 220 CD1 LEU A 17 3.530 -4.548 -1.647 1.00 0.00 C ATOM 221 CD2 LEU A 17 5.644 -5.223 -0.497 1.00 0.00 C ATOM 0 H LEU A 17 3.401 -6.370 1.803 1.00 0.00 H new ATOM 0 HA LEU A 17 5.473 -4.488 2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.697 -4.128 0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.109 -3.147 0.585 1.00 0.00 H new ATOM 0 HG LEU A 17 3.714 -6.062 -0.153 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.792 -5.213 -2.470 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.445 -4.502 -1.549 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.919 -3.550 -1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.869 -5.878 -1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.090 -4.244 -0.671 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.056 -5.652 0.417 1.00 0.00 H new ATOM 233 N ILE A 18 4.756 -2.687 3.655 1.00 0.00 N ATOM 234 CA ILE A 18 4.420 -1.737 4.705 1.00 0.00 C ATOM 235 C ILE A 18 3.284 -0.822 4.270 1.00 0.00 C ATOM 236 O ILE A 18 3.240 -0.370 3.122 1.00 0.00 O ATOM 237 CB ILE A 18 5.639 -0.880 5.118 1.00 0.00 C ATOM 238 CG1 ILE A 18 6.241 -0.166 3.902 1.00 0.00 C ATOM 239 CG2 ILE A 18 6.688 -1.746 5.805 1.00 0.00 C ATOM 240 CD1 ILE A 18 7.357 0.797 4.251 1.00 0.00 C ATOM 0 H ILE A 18 5.685 -2.560 3.254 1.00 0.00 H new ATOM 0 HA ILE A 18 4.102 -2.323 5.568 1.00 0.00 H new ATOM 0 HB ILE A 18 5.301 -0.120 5.823 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.622 -0.913 3.206 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.452 0.379 3.384 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.540 -1.128 6.090 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.257 -2.202 6.696 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.019 -2.528 5.121 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.733 1.264 3.341 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.977 1.566 4.923 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.166 0.255 4.741 1.00 0.00 H new ATOM 252 N LYS A 19 2.370 -0.544 5.191 1.00 0.00 N ATOM 253 CA LYS A 19 1.246 0.327 4.901 1.00 0.00 C ATOM 254 C LYS A 19 1.700 1.778 4.880 1.00 0.00 C ATOM 255 O LYS A 19 1.775 2.439 5.917 1.00 0.00 O ATOM 256 CB LYS A 19 0.114 0.142 5.916 1.00 0.00 C ATOM 257 CG LYS A 19 -0.892 1.285 5.906 1.00 0.00 C ATOM 258 CD LYS A 19 -2.055 1.045 6.855 1.00 0.00 C ATOM 259 CE LYS A 19 -1.630 1.120 8.316 1.00 0.00 C ATOM 260 NZ LYS A 19 -0.796 -0.040 8.722 1.00 0.00 N ATOM 0 H LYS A 19 2.388 -0.910 6.143 1.00 0.00 H new ATOM 0 HA LYS A 19 0.859 0.057 3.918 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.405 -0.793 5.705 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.541 0.051 6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.388 2.211 6.182 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.275 1.419 4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.834 1.784 6.667 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.489 0.066 6.654 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.072 2.041 8.483 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.517 1.166 8.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.068 -0.345 9.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.943 -0.824 8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.207 0.235 8.718 1.00 0.00 H new ATOM 274 N VAL A 20 2.002 2.266 3.694 1.00 0.00 N ATOM 275 CA VAL A 20 2.447 3.639 3.520 1.00 0.00 C ATOM 276 C VAL A 20 1.321 4.602 3.876 1.00 0.00 C ATOM 277 O VAL A 20 1.551 5.713 4.355 1.00 0.00 O ATOM 278 CB VAL A 20 2.896 3.886 2.069 1.00 0.00 C ATOM 279 CG1 VAL A 20 3.491 5.273 1.908 1.00 0.00 C ATOM 280 CG2 VAL A 20 3.889 2.822 1.637 1.00 0.00 C ATOM 0 H VAL A 20 1.948 1.729 2.828 1.00 0.00 H new ATOM 0 HA VAL A 20 3.295 3.810 4.184 1.00 0.00 H new ATOM 0 HB VAL A 20 2.018 3.825 1.426 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.799 5.419 0.873 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.745 6.022 2.173 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.357 5.376 2.562 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.198 3.009 0.609 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.762 2.852 2.289 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.421 1.840 1.702 1.00 0.00 H new ATOM 290 N GLY A 21 0.104 4.149 3.635 1.00 0.00 N ATOM 291 CA GLY A 21 -1.078 4.935 3.914 1.00 0.00 C ATOM 292 C GLY A 21 -2.315 4.156 3.539 1.00 0.00 C ATOM 293 O GLY A 21 -2.373 2.955 3.789 1.00 0.00 O ATOM 0 H GLY A 21 -0.090 3.228 3.241 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.110 5.197 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.043 5.870 3.355 1.00 0.00 H new ATOM 297 N SER A 22 -3.287 4.801 2.914 1.00 0.00 N ATOM 298 CA SER A 22 -4.500 4.111 2.497 1.00 0.00 C ATOM 299 C SER A 22 -5.239 4.876 1.406 1.00 0.00 C ATOM 300 O SER A 22 -5.301 6.107 1.417 1.00 0.00 O ATOM 301 CB SER A 22 -5.434 3.885 3.687 1.00 0.00 C ATOM 302 OG SER A 22 -4.793 3.154 4.723 1.00 0.00 O ATOM 0 H SER A 22 -3.262 5.795 2.685 1.00 0.00 H new ATOM 0 HA SER A 22 -4.194 3.147 2.091 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.771 4.847 4.074 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.322 3.346 3.356 1.00 0.00 H new ATOM 0 HG SER A 22 -5.417 3.028 5.468 1.00 0.00 H new ATOM 308 N CYS A 23 -5.804 4.120 0.478 1.00 0.00 N ATOM 309 CA CYS A 23 -6.572 4.673 -0.627 1.00 0.00 C ATOM 310 C CYS A 23 -8.053 4.620 -0.261 1.00 0.00 C ATOM 311 O CYS A 23 -8.392 4.427 0.911 1.00 0.00 O ATOM 312 CB CYS A 23 -6.299 3.873 -1.910 1.00 0.00 C ATOM 313 SG CYS A 23 -4.521 3.601 -2.237 1.00 0.00 S ATOM 0 H CYS A 23 -5.743 3.102 0.470 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.279 5.707 -0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.799 2.907 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.740 4.399 -2.757 1.00 0.00 H new ATOM 318 N PHE A 24 -8.936 4.760 -1.238 1.00 0.00 N ATOM 319 CA PHE A 24 -10.362 4.700 -0.958 1.00 0.00 C ATOM 320 C PHE A 24 -10.759 3.312 -0.491 1.00 0.00 C ATOM 321 O PHE A 24 -10.372 2.311 -1.089 1.00 0.00 O ATOM 322 CB PHE A 24 -11.191 5.087 -2.181 1.00 0.00 C ATOM 323 CG PHE A 24 -11.364 6.566 -2.334 1.00 0.00 C ATOM 324 CD1 PHE A 24 -10.413 7.334 -2.984 1.00 0.00 C ATOM 325 CD2 PHE A 24 -12.492 7.186 -1.826 1.00 0.00 C ATOM 326 CE1 PHE A 24 -10.584 8.697 -3.124 1.00 0.00 C ATOM 327 CE2 PHE A 24 -12.668 8.548 -1.961 1.00 0.00 C ATOM 328 CZ PHE A 24 -11.713 9.305 -2.610 1.00 0.00 C ATOM 0 H PHE A 24 -8.696 4.914 -2.217 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.566 5.418 -0.164 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -10.713 4.689 -3.076 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -12.173 4.619 -2.109 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.528 6.862 -3.386 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -13.242 6.598 -1.319 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.837 9.287 -3.634 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -13.552 9.021 -1.559 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.848 10.371 -2.716 1.00 0.00 H new ATOM 338 N GLY A 25 -11.545 3.266 0.571 1.00 0.00 N ATOM 339 CA GLY A 25 -12.007 2.005 1.106 1.00 0.00 C ATOM 340 C GLY A 25 -10.987 1.329 2.009 1.00 0.00 C ATOM 341 O GLY A 25 -10.769 0.117 1.917 1.00 0.00 O ATOM 0 H GLY A 25 -11.874 4.088 1.077 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.927 2.171 1.667 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.253 1.336 0.281 1.00 0.00 H new ATOM 345 N PHE A 26 -10.374 2.108 2.892 1.00 0.00 N ATOM 346 CA PHE A 26 -9.387 1.587 3.839 1.00 0.00 C ATOM 347 C PHE A 26 -8.311 0.770 3.125 1.00 0.00 C ATOM 348 O PHE A 26 -7.651 -0.079 3.724 1.00 0.00 O ATOM 349 CB PHE A 26 -10.093 0.721 4.890 1.00 0.00 C ATOM 350 CG PHE A 26 -9.176 0.171 5.946 1.00 0.00 C ATOM 351 CD1 PHE A 26 -8.481 1.020 6.789 1.00 0.00 C ATOM 352 CD2 PHE A 26 -9.016 -1.198 6.100 1.00 0.00 C ATOM 353 CE1 PHE A 26 -7.642 0.517 7.762 1.00 0.00 C ATOM 354 CE2 PHE A 26 -8.178 -1.707 7.072 1.00 0.00 C ATOM 355 CZ PHE A 26 -7.490 -0.848 7.905 1.00 0.00 C ATOM 0 H PHE A 26 -10.543 3.111 2.975 1.00 0.00 H new ATOM 0 HA PHE A 26 -8.898 2.431 4.326 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -10.870 1.314 5.372 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -10.590 -0.109 4.387 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.597 2.089 6.684 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.553 -1.874 5.452 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.104 1.191 8.412 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.061 -2.775 7.180 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.834 -1.243 8.667 1.00 0.00 H new ATOM 365 N ARG A 27 -8.138 1.028 1.843 1.00 0.00 N ATOM 366 CA ARG A 27 -7.149 0.311 1.050 1.00 0.00 C ATOM 367 C ARG A 27 -5.737 0.743 1.404 1.00 0.00 C ATOM 368 O ARG A 27 -5.103 1.489 0.660 1.00 0.00 O ATOM 369 CB ARG A 27 -7.402 0.532 -0.433 1.00 0.00 C ATOM 370 CG ARG A 27 -8.762 0.099 -0.877 1.00 0.00 C ATOM 371 CD ARG A 27 -8.924 -1.389 -0.755 1.00 0.00 C ATOM 372 NE ARG A 27 -10.231 -1.780 -1.222 1.00 0.00 N ATOM 373 CZ ARG A 27 -10.768 -2.982 -1.038 1.00 0.00 C ATOM 374 NH1 ARG A 27 -10.120 -3.900 -0.327 1.00 0.00 N ATOM 375 NH2 ARG A 27 -11.960 -3.257 -1.545 1.00 0.00 N ATOM 0 H ARG A 27 -8.668 1.729 1.325 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.246 -0.751 1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.274 1.590 -0.662 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.651 -0.011 -1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.521 0.601 -0.276 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.923 0.402 -1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.154 -1.896 -1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.793 -1.694 0.283 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.781 -1.086 -1.728 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.210 -3.682 0.078 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.533 -4.822 -0.187 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.465 -2.547 -2.076 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.374 -4.179 -1.405 1.00 0.00 H new ATOM 389 N SER A 28 -5.246 0.271 2.534 1.00 0.00 N ATOM 390 CA SER A 28 -3.904 0.612 2.976 1.00 0.00 C ATOM 391 C SER A 28 -2.897 0.473 1.825 1.00 0.00 C ATOM 392 O SER A 28 -2.770 -0.599 1.235 1.00 0.00 O ATOM 393 CB SER A 28 -3.509 -0.284 4.148 1.00 0.00 C ATOM 394 OG SER A 28 -4.436 -0.157 5.214 1.00 0.00 O ATOM 0 H SER A 28 -5.755 -0.350 3.164 1.00 0.00 H new ATOM 0 HA SER A 28 -3.894 1.652 3.302 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.466 -1.322 3.819 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.511 -0.018 4.495 1.00 0.00 H new ATOM 0 HG SER A 28 -4.367 -0.938 5.802 1.00 0.00 H new ATOM 400 N CYS A 29 -2.196 1.560 1.509 1.00 0.00 N ATOM 401 CA CYS A 29 -1.208 1.556 0.429 1.00 0.00 C ATOM 402 C CYS A 29 -0.038 0.640 0.771 1.00 0.00 C ATOM 403 O CYS A 29 0.555 0.764 1.843 1.00 0.00 O ATOM 404 CB CYS A 29 -0.691 2.975 0.167 1.00 0.00 C ATOM 405 SG CYS A 29 -1.881 4.072 -0.673 1.00 0.00 S ATOM 0 H CYS A 29 -2.293 2.457 1.986 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.697 1.183 -0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.409 3.427 1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.214 2.912 -0.437 1.00 0.00 H new ATOM 0 HG CYS A 29 -2.851 3.362 -1.169 1.00 0.00 H new ATOM 410 N CYS A 30 0.281 -0.275 -0.138 1.00 0.00 N ATOM 411 CA CYS A 30 1.371 -1.220 0.068 1.00 0.00 C ATOM 412 C CYS A 30 2.640 -0.829 -0.684 1.00 0.00 C ATOM 413 O CYS A 30 2.601 -0.499 -1.870 1.00 0.00 O ATOM 414 CB CYS A 30 0.947 -2.624 -0.373 1.00 0.00 C ATOM 415 SG CYS A 30 -0.104 -3.507 0.821 1.00 0.00 S ATOM 0 H CYS A 30 -0.203 -0.382 -1.029 1.00 0.00 H new ATOM 0 HA CYS A 30 1.595 -1.206 1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.413 -2.547 -1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.842 -3.218 -0.559 1.00 0.00 H new ATOM 420 N LYS A 31 3.762 -0.919 0.019 1.00 0.00 N ATOM 421 CA LYS A 31 5.079 -0.640 -0.535 1.00 0.00 C ATOM 422 C LYS A 31 6.091 -1.517 0.192 1.00 0.00 C ATOM 423 O LYS A 31 5.902 -1.838 1.367 1.00 0.00 O ATOM 424 CB LYS A 31 5.449 0.839 -0.398 1.00 0.00 C ATOM 425 CG LYS A 31 4.566 1.774 -1.217 1.00 0.00 C ATOM 426 CD LYS A 31 4.720 1.535 -2.714 1.00 0.00 C ATOM 427 CE LYS A 31 3.777 2.419 -3.517 1.00 0.00 C ATOM 428 NZ LYS A 31 3.947 2.232 -4.982 1.00 0.00 N ATOM 0 H LYS A 31 3.782 -1.191 1.002 1.00 0.00 H new ATOM 0 HA LYS A 31 5.078 -0.864 -1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.387 1.123 0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.486 0.974 -0.704 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.524 1.631 -0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.821 2.808 -0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.750 1.734 -3.012 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.520 0.488 -2.939 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.747 2.195 -3.240 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.955 3.464 -3.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.286 2.853 -5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.923 2.471 -5.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.752 1.241 -5.230 1.00 0.00 H new ATOM 442 N TRP A 32 7.137 -1.934 -0.500 1.00 0.00 N ATOM 443 CA TRP A 32 8.138 -2.799 0.108 1.00 0.00 C ATOM 444 C TRP A 32 8.875 -2.066 1.227 1.00 0.00 C ATOM 445 O TRP A 32 9.168 -0.875 1.105 1.00 0.00 O ATOM 446 CB TRP A 32 9.131 -3.305 -0.938 1.00 0.00 C ATOM 447 CG TRP A 32 8.473 -3.966 -2.111 1.00 0.00 C ATOM 448 CD1 TRP A 32 7.835 -3.353 -3.151 1.00 0.00 C ATOM 449 CD2 TRP A 32 8.369 -5.374 -2.351 1.00 0.00 C ATOM 450 NE1 TRP A 32 7.358 -4.294 -4.031 1.00 0.00 N ATOM 451 CE2 TRP A 32 7.670 -5.541 -3.560 1.00 0.00 C ATOM 452 CE3 TRP A 32 8.805 -6.508 -1.663 1.00 0.00 C ATOM 453 CZ2 TRP A 32 7.397 -6.797 -4.094 1.00 0.00 C ATOM 454 CZ3 TRP A 32 8.532 -7.754 -2.192 1.00 0.00 C ATOM 455 CH2 TRP A 32 7.834 -7.890 -3.397 1.00 0.00 C ATOM 0 H TRP A 32 7.316 -1.692 -1.474 1.00 0.00 H new ATOM 0 HA TRP A 32 7.623 -3.659 0.536 1.00 0.00 H new ATOM 0 HB2 TRP A 32 9.733 -2.468 -1.292 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.814 -4.012 -0.468 1.00 0.00 H new ATOM 0 HD1 TRP A 32 7.722 -2.285 -3.265 1.00 0.00 H new ATOM 0 HE1 TRP A 32 6.853 -4.096 -4.895 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.346 -6.412 -0.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.860 -6.905 -5.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 8.863 -8.638 -1.667 1.00 0.00 H new ATOM 0 HH2 TRP A 32 7.636 -8.878 -3.785 1.00 0.00 H new ATOM 466 N PRO A 33 9.191 -2.765 2.334 1.00 0.00 N ATOM 467 CA PRO A 33 9.900 -2.174 3.474 1.00 0.00 C ATOM 468 C PRO A 33 11.355 -1.847 3.142 1.00 0.00 C ATOM 469 O PRO A 33 12.238 -1.941 3.997 1.00 0.00 O ATOM 470 CB PRO A 33 9.833 -3.261 4.562 1.00 0.00 C ATOM 471 CG PRO A 33 8.864 -4.279 4.061 1.00 0.00 C ATOM 472 CD PRO A 33 8.891 -4.185 2.564 1.00 0.00 C ATOM 0 HA PRO A 33 9.451 -1.229 3.778 1.00 0.00 H new ATOM 0 HB2 PRO A 33 10.814 -3.705 4.732 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.504 -2.842 5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.144 -5.279 4.393 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.863 -4.085 4.445 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.652 -4.835 2.131 1.00 0.00 H new ATOM 0 HD3 PRO A 33 7.937 -4.474 2.123 1.00 0.00 H new ATOM 480 N TRP A 34 11.592 -1.457 1.901 1.00 0.00 N ATOM 481 CA TRP A 34 12.926 -1.108 1.442 1.00 0.00 C ATOM 482 C TRP A 34 12.830 -0.275 0.174 1.00 0.00 C ATOM 483 O TRP A 34 13.751 -0.237 -0.640 1.00 0.00 O ATOM 484 CB TRP A 34 13.747 -2.377 1.190 1.00 0.00 C ATOM 485 CG TRP A 34 13.095 -3.345 0.246 1.00 0.00 C ATOM 486 CD1 TRP A 34 12.346 -3.052 -0.860 1.00 0.00 C ATOM 487 CD2 TRP A 34 13.145 -4.771 0.326 1.00 0.00 C ATOM 488 NE1 TRP A 34 11.925 -4.211 -1.463 1.00 0.00 N ATOM 489 CE2 TRP A 34 12.401 -5.281 -0.753 1.00 0.00 C ATOM 490 CE3 TRP A 34 13.746 -5.665 1.212 1.00 0.00 C ATOM 491 CZ2 TRP A 34 12.245 -6.646 -0.971 1.00 0.00 C ATOM 492 CZ3 TRP A 34 13.591 -7.021 0.997 1.00 0.00 C ATOM 493 CH2 TRP A 34 12.845 -7.501 -0.087 1.00 0.00 C ATOM 0 H TRP A 34 10.869 -1.374 1.186 1.00 0.00 H new ATOM 0 HA TRP A 34 13.428 -0.521 2.212 1.00 0.00 H new ATOM 0 HB2 TRP A 34 14.721 -2.095 0.790 1.00 0.00 H new ATOM 0 HB3 TRP A 34 13.926 -2.877 2.142 1.00 0.00 H new ATOM 0 HD1 TRP A 34 12.119 -2.055 -1.208 1.00 0.00 H new ATOM 0 HE1 TRP A 34 11.350 -4.266 -2.304 1.00 0.00 H new ATOM 0 HE3 TRP A 34 14.322 -5.304 2.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 11.671 -7.017 -1.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 14.053 -7.723 1.676 1.00 0.00 H new ATOM 0 HH2 TRP A 34 12.741 -8.567 -0.228 1.00 0.00 H new