USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 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 19 LYS NZ :NH3+ 148:sc= -0.144! (180deg=0.2) USER MOD Set 1.2: A 22 SER OG : rot 120:sc= -2.26! USER MOD Set 1.3: A 28 SER OG : rot 180:sc= 0.879 USER MOD Single : A 7 SER OG : rot 180:sc=-0.00197 USER MOD Single : A 9 HIS : no HE2:sc= -12.8! C(o=-13!,f=-16!) USER MOD Single : A 15 SER OG : rot -55:sc= 0.866 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 29 CYS SG : rot -59:sc= -7.11! USER MOD Single : A 31 LYS NZ :NH3+ -126:sc= 1.29 (180deg=0.129) USER MOD ----------------------------------------------------------------- ATOM 88 N SER A 7 0.948 -0.524 -4.876 1.00 0.00 N ATOM 89 CA SER A 7 -0.462 -0.872 -4.949 1.00 0.00 C ATOM 90 C SER A 7 -1.116 -0.709 -3.578 1.00 0.00 C ATOM 91 O SER A 7 -0.423 -0.615 -2.560 1.00 0.00 O ATOM 92 CB SER A 7 -0.615 -2.312 -5.449 1.00 0.00 C ATOM 93 OG SER A 7 -1.976 -2.652 -5.658 1.00 0.00 O ATOM 0 HA SER A 7 -0.960 -0.202 -5.650 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.062 -2.435 -6.380 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.176 -2.998 -4.724 1.00 0.00 H new ATOM 0 HG SER A 7 -2.037 -3.576 -5.978 1.00 0.00 H new ATOM 99 N CYS A 8 -2.441 -0.662 -3.561 1.00 0.00 N ATOM 100 CA CYS A 8 -3.190 -0.512 -2.322 1.00 0.00 C ATOM 101 C CYS A 8 -3.569 -1.887 -1.780 1.00 0.00 C ATOM 102 O CYS A 8 -3.709 -2.846 -2.544 1.00 0.00 O ATOM 103 CB CYS A 8 -4.440 0.341 -2.548 1.00 0.00 C ATOM 104 SG CYS A 8 -4.144 1.836 -3.547 1.00 0.00 S ATOM 0 H CYS A 8 -3.022 -0.726 -4.397 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.563 -0.004 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.199 -0.268 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.846 0.637 -1.581 1.00 0.00 H new ATOM 109 N HIS A 9 -3.713 -1.987 -0.468 1.00 0.00 N ATOM 110 CA HIS A 9 -4.054 -3.249 0.180 1.00 0.00 C ATOM 111 C HIS A 9 -5.488 -3.683 -0.106 1.00 0.00 C ATOM 112 O HIS A 9 -6.299 -3.798 0.812 1.00 0.00 O ATOM 113 CB HIS A 9 -3.823 -3.170 1.695 1.00 0.00 C ATOM 114 CG HIS A 9 -2.508 -3.732 2.141 1.00 0.00 C ATOM 115 ND1 HIS A 9 -2.235 -5.080 2.144 1.00 0.00 N ATOM 116 CD2 HIS A 9 -1.391 -3.126 2.604 1.00 0.00 C ATOM 117 CE1 HIS A 9 -1.013 -5.281 2.596 1.00 0.00 C ATOM 118 NE2 HIS A 9 -0.477 -4.112 2.883 1.00 0.00 N ATOM 0 H HIS A 9 -3.598 -1.204 0.176 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.391 -4.003 -0.244 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -3.886 -2.128 2.008 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.626 -3.704 2.203 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -2.879 -5.812 1.843 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.245 -2.063 2.731 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.533 -6.241 2.712 1.00 0.00 H new ATOM 127 N PHE A 10 -5.788 -3.959 -1.370 1.00 0.00 N ATOM 128 CA PHE A 10 -7.114 -4.432 -1.751 1.00 0.00 C ATOM 129 C PHE A 10 -7.289 -5.855 -1.231 1.00 0.00 C ATOM 130 O PHE A 10 -7.305 -6.815 -2.004 1.00 0.00 O ATOM 131 CB PHE A 10 -7.303 -4.408 -3.273 1.00 0.00 C ATOM 132 CG PHE A 10 -7.555 -3.041 -3.848 1.00 0.00 C ATOM 133 CD1 PHE A 10 -6.507 -2.185 -4.142 1.00 0.00 C ATOM 134 CD2 PHE A 10 -8.849 -2.623 -4.112 1.00 0.00 C ATOM 135 CE1 PHE A 10 -6.747 -0.935 -4.686 1.00 0.00 C ATOM 136 CE2 PHE A 10 -9.093 -1.378 -4.655 1.00 0.00 C ATOM 137 CZ PHE A 10 -8.041 -0.533 -4.942 1.00 0.00 C ATOM 0 H PHE A 10 -5.133 -3.864 -2.146 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.863 -3.770 -1.316 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.414 -4.828 -3.744 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.139 -5.058 -3.533 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.492 -2.496 -3.945 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.677 -3.280 -3.890 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.922 -0.275 -4.910 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -10.107 -1.065 -4.855 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.231 0.442 -5.367 1.00 0.00 H new ATOM 147 N GLY A 11 -7.369 -5.994 0.082 1.00 0.00 N ATOM 148 CA GLY A 11 -7.484 -7.302 0.686 1.00 0.00 C ATOM 149 C GLY A 11 -6.121 -7.944 0.825 1.00 0.00 C ATOM 150 O GLY A 11 -5.775 -8.476 1.880 1.00 0.00 O ATOM 0 H GLY A 11 -7.356 -5.218 0.744 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.954 -7.216 1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.130 -7.935 0.077 1.00 0.00 H new ATOM 154 N GLY A 12 -5.337 -7.861 -0.241 1.00 0.00 N ATOM 155 CA GLY A 12 -3.994 -8.406 -0.241 1.00 0.00 C ATOM 156 C GLY A 12 -2.972 -7.348 -0.603 1.00 0.00 C ATOM 157 O GLY A 12 -3.046 -6.227 -0.104 1.00 0.00 O ATOM 0 H GLY A 12 -5.613 -7.419 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.765 -8.815 0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.934 -9.231 -0.951 1.00 0.00 H new ATOM 161 N CYS A 13 -2.031 -7.701 -1.472 1.00 0.00 N ATOM 162 CA CYS A 13 -0.987 -6.779 -1.922 1.00 0.00 C ATOM 163 C CYS A 13 0.077 -7.522 -2.726 1.00 0.00 C ATOM 164 O CYS A 13 0.288 -8.722 -2.536 1.00 0.00 O ATOM 165 CB CYS A 13 -0.340 -6.036 -0.746 1.00 0.00 C ATOM 166 SG CYS A 13 -1.190 -4.487 -0.291 1.00 0.00 S ATOM 0 H CYS A 13 -1.968 -8.631 -1.885 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.463 -6.037 -2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.320 -6.696 0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.696 -5.810 -0.998 1.00 0.00 H new ATOM 171 N PRO A 14 0.756 -6.817 -3.644 1.00 0.00 N ATOM 172 CA PRO A 14 1.798 -7.399 -4.495 1.00 0.00 C ATOM 173 C PRO A 14 2.753 -8.309 -3.726 1.00 0.00 C ATOM 174 O PRO A 14 3.271 -9.287 -4.272 1.00 0.00 O ATOM 175 CB PRO A 14 2.538 -6.170 -5.021 1.00 0.00 C ATOM 176 CG PRO A 14 1.497 -5.106 -5.073 1.00 0.00 C ATOM 177 CD PRO A 14 0.552 -5.382 -3.933 1.00 0.00 C ATOM 0 HA PRO A 14 1.378 -8.036 -5.274 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.361 -5.890 -4.363 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.967 -6.355 -6.006 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.946 -4.118 -4.975 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.971 -5.124 -6.027 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.781 -4.763 -3.065 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.481 -5.173 -4.210 1.00 0.00 H new ATOM 185 N SER A 15 2.989 -7.976 -2.465 1.00 0.00 N ATOM 186 CA SER A 15 3.885 -8.754 -1.622 1.00 0.00 C ATOM 187 C SER A 15 3.881 -8.210 -0.197 1.00 0.00 C ATOM 188 O SER A 15 4.937 -7.978 0.382 1.00 0.00 O ATOM 189 CB SER A 15 5.307 -8.720 -2.199 1.00 0.00 C ATOM 190 OG SER A 15 6.224 -9.423 -1.371 1.00 0.00 O ATOM 0 H SER A 15 2.571 -7.169 -2.002 1.00 0.00 H new ATOM 0 HA SER A 15 3.537 -9.787 -1.598 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.306 -9.159 -3.197 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.632 -7.685 -2.306 1.00 0.00 H new ATOM 0 HG SER A 15 6.182 -9.065 -0.460 1.00 0.00 H new ATOM 196 N HIS A 16 2.687 -8.005 0.355 1.00 0.00 N ATOM 197 CA HIS A 16 2.533 -7.477 1.711 1.00 0.00 C ATOM 198 C HIS A 16 3.107 -6.071 1.792 1.00 0.00 C ATOM 199 O HIS A 16 2.365 -5.091 1.888 1.00 0.00 O ATOM 200 CB HIS A 16 3.212 -8.390 2.734 1.00 0.00 C ATOM 201 CG HIS A 16 2.534 -9.710 2.892 1.00 0.00 C ATOM 202 ND1 HIS A 16 1.257 -9.842 3.391 1.00 0.00 N ATOM 203 CD2 HIS A 16 2.949 -10.962 2.593 1.00 0.00 C ATOM 204 CE1 HIS A 16 0.917 -11.116 3.391 1.00 0.00 C ATOM 205 NE2 HIS A 16 1.926 -11.818 2.912 1.00 0.00 N ATOM 0 H HIS A 16 1.805 -8.198 -0.119 1.00 0.00 H new ATOM 0 HA HIS A 16 1.469 -7.439 1.946 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.246 -8.555 2.433 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.238 -7.885 3.700 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.908 -11.237 2.180 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.028 -11.517 3.727 1.00 0.00 H new ATOM 0 HE2 HIS A 16 1.943 -12.831 2.798 1.00 0.00 H new ATOM 214 N LEU A 17 4.426 -5.979 1.720 1.00 0.00 N ATOM 215 CA LEU A 17 5.115 -4.703 1.751 1.00 0.00 C ATOM 216 C LEU A 17 4.953 -4.043 3.116 1.00 0.00 C ATOM 217 O LEU A 17 5.120 -4.695 4.149 1.00 0.00 O ATOM 218 CB LEU A 17 4.570 -3.805 0.638 1.00 0.00 C ATOM 219 CG LEU A 17 4.323 -4.515 -0.699 1.00 0.00 C ATOM 220 CD1 LEU A 17 3.592 -3.601 -1.667 1.00 0.00 C ATOM 221 CD2 LEU A 17 5.635 -4.993 -1.302 1.00 0.00 C ATOM 0 H LEU A 17 5.045 -6.785 1.639 1.00 0.00 H new ATOM 0 HA LEU A 17 6.180 -4.862 1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.634 -3.360 0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.271 -2.987 0.475 1.00 0.00 H new ATOM 0 HG LEU A 17 3.694 -5.385 -0.511 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.427 -4.125 -2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.632 -3.312 -1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.192 -2.709 -1.848 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.439 -5.494 -2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.290 -4.138 -1.472 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.118 -5.690 -0.617 1.00 0.00 H new ATOM 233 N ILE A 18 4.633 -2.761 3.115 1.00 0.00 N ATOM 234 CA ILE A 18 4.451 -2.010 4.345 1.00 0.00 C ATOM 235 C ILE A 18 3.387 -0.937 4.144 1.00 0.00 C ATOM 236 O ILE A 18 3.324 -0.310 3.081 1.00 0.00 O ATOM 237 CB ILE A 18 5.785 -1.382 4.811 1.00 0.00 C ATOM 238 CG1 ILE A 18 5.595 -0.547 6.083 1.00 0.00 C ATOM 239 CG2 ILE A 18 6.400 -0.540 3.701 1.00 0.00 C ATOM 240 CD1 ILE A 18 5.183 0.885 5.824 1.00 0.00 C ATOM 0 H ILE A 18 4.493 -2.213 2.266 1.00 0.00 H new ATOM 0 HA ILE A 18 4.117 -2.693 5.126 1.00 0.00 H new ATOM 0 HB ILE A 18 6.471 -2.196 5.047 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.840 -1.024 6.709 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.526 -0.549 6.649 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.338 -0.107 4.050 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.592 -1.168 2.831 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.711 0.259 3.427 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.069 1.408 6.773 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.947 1.381 5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.235 0.899 5.286 1.00 0.00 H new ATOM 252 N LYS A 19 2.537 -0.753 5.148 1.00 0.00 N ATOM 253 CA LYS A 19 1.456 0.220 5.074 1.00 0.00 C ATOM 254 C LYS A 19 1.990 1.639 4.904 1.00 0.00 C ATOM 255 O LYS A 19 2.046 2.423 5.855 1.00 0.00 O ATOM 256 CB LYS A 19 0.553 0.137 6.310 1.00 0.00 C ATOM 257 CG LYS A 19 -0.567 1.172 6.320 1.00 0.00 C ATOM 258 CD LYS A 19 -1.495 0.985 7.510 1.00 0.00 C ATOM 259 CE LYS A 19 -2.543 2.088 7.591 1.00 0.00 C ATOM 260 NZ LYS A 19 -3.478 2.070 6.435 1.00 0.00 N ATOM 0 H LYS A 19 2.577 -1.269 6.027 1.00 0.00 H new ATOM 0 HA LYS A 19 0.862 -0.025 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.115 -0.860 6.363 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.163 0.266 7.204 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.137 2.173 6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.140 1.097 5.396 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.991 0.017 7.435 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.909 0.972 8.429 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.111 1.979 8.515 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.044 3.056 7.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.415 2.402 6.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.117 2.695 5.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.557 1.100 6.068 1.00 0.00 H new ATOM 274 N VAL A 20 2.364 1.967 3.683 1.00 0.00 N ATOM 275 CA VAL A 20 2.867 3.289 3.359 1.00 0.00 C ATOM 276 C VAL A 20 1.706 4.279 3.260 1.00 0.00 C ATOM 277 O VAL A 20 1.647 5.101 2.342 1.00 0.00 O ATOM 278 CB VAL A 20 3.652 3.278 2.032 1.00 0.00 C ATOM 279 CG1 VAL A 20 4.886 2.394 2.142 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.756 2.816 0.895 1.00 0.00 C ATOM 0 H VAL A 20 2.328 1.327 2.889 1.00 0.00 H new ATOM 0 HA VAL A 20 3.544 3.596 4.156 1.00 0.00 H new ATOM 0 HB VAL A 20 3.985 4.294 1.818 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.424 2.401 1.194 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.536 2.773 2.931 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.583 1.374 2.379 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.322 2.813 -0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.394 1.809 1.103 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.908 3.494 0.801 1.00 0.00 H new ATOM 290 N GLY A 21 0.776 4.180 4.203 1.00 0.00 N ATOM 291 CA GLY A 21 -0.384 5.050 4.211 1.00 0.00 C ATOM 292 C GLY A 21 -1.645 4.315 3.805 1.00 0.00 C ATOM 293 O GLY A 21 -1.825 3.145 4.164 1.00 0.00 O ATOM 0 H GLY A 21 0.806 3.506 4.968 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.515 5.472 5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.216 5.885 3.531 1.00 0.00 H new ATOM 297 N SER A 22 -2.514 4.984 3.057 1.00 0.00 N ATOM 298 CA SER A 22 -3.763 4.382 2.603 1.00 0.00 C ATOM 299 C SER A 22 -4.352 5.154 1.426 1.00 0.00 C ATOM 300 O SER A 22 -4.308 6.386 1.387 1.00 0.00 O ATOM 301 CB SER A 22 -4.775 4.333 3.751 1.00 0.00 C ATOM 302 OG SER A 22 -4.181 3.831 4.938 1.00 0.00 O ATOM 0 H SER A 22 -2.376 5.947 2.751 1.00 0.00 H new ATOM 0 HA SER A 22 -3.544 3.367 2.271 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.170 5.332 3.934 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.619 3.703 3.469 1.00 0.00 H new ATOM 0 HG SER A 22 -4.241 4.507 5.645 1.00 0.00 H new ATOM 308 N CYS A 23 -4.904 4.412 0.479 1.00 0.00 N ATOM 309 CA CYS A 23 -5.525 4.983 -0.706 1.00 0.00 C ATOM 310 C CYS A 23 -6.970 5.352 -0.379 1.00 0.00 C ATOM 311 O CYS A 23 -7.261 5.774 0.739 1.00 0.00 O ATOM 312 CB CYS A 23 -5.475 3.969 -1.852 1.00 0.00 C ATOM 313 SG CYS A 23 -3.815 3.290 -2.170 1.00 0.00 S ATOM 0 H CYS A 23 -4.934 3.393 0.511 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.988 5.880 -1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.155 3.148 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.841 4.446 -2.761 1.00 0.00 H new ATOM 318 N PHE A 24 -7.879 5.165 -1.329 1.00 0.00 N ATOM 319 CA PHE A 24 -9.284 5.455 -1.091 1.00 0.00 C ATOM 320 C PHE A 24 -9.818 4.480 -0.049 1.00 0.00 C ATOM 321 O PHE A 24 -9.579 3.273 -0.138 1.00 0.00 O ATOM 322 CB PHE A 24 -10.086 5.352 -2.394 1.00 0.00 C ATOM 323 CG PHE A 24 -11.559 5.629 -2.238 1.00 0.00 C ATOM 324 CD1 PHE A 24 -12.009 6.625 -1.384 1.00 0.00 C ATOM 325 CD2 PHE A 24 -12.492 4.891 -2.950 1.00 0.00 C ATOM 326 CE1 PHE A 24 -13.361 6.877 -1.245 1.00 0.00 C ATOM 327 CE2 PHE A 24 -13.844 5.140 -2.813 1.00 0.00 C ATOM 328 CZ PHE A 24 -14.280 6.134 -1.960 1.00 0.00 C ATOM 0 H PHE A 24 -7.669 4.816 -2.264 1.00 0.00 H new ATOM 0 HA PHE A 24 -9.388 6.475 -0.720 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.671 6.052 -3.119 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.958 4.352 -2.808 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -11.296 7.210 -0.822 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -12.158 4.112 -3.620 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -13.699 7.655 -0.577 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -14.560 4.557 -3.373 1.00 0.00 H new ATOM 0 HZ PHE A 24 -15.337 6.330 -1.852 1.00 0.00 H new ATOM 338 N GLY A 25 -10.504 5.001 0.952 1.00 0.00 N ATOM 339 CA GLY A 25 -11.020 4.161 2.012 1.00 0.00 C ATOM 340 C GLY A 25 -9.902 3.661 2.906 1.00 0.00 C ATOM 341 O GLY A 25 -8.830 4.265 2.954 1.00 0.00 O ATOM 0 H GLY A 25 -10.714 5.994 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.741 4.722 2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -11.552 3.313 1.581 1.00 0.00 H new ATOM 345 N PHE A 26 -10.135 2.562 3.608 1.00 0.00 N ATOM 346 CA PHE A 26 -9.126 2.004 4.497 1.00 0.00 C ATOM 347 C PHE A 26 -8.101 1.175 3.726 1.00 0.00 C ATOM 348 O PHE A 26 -7.345 0.402 4.319 1.00 0.00 O ATOM 349 CB PHE A 26 -9.781 1.143 5.583 1.00 0.00 C ATOM 350 CG PHE A 26 -10.556 1.927 6.608 1.00 0.00 C ATOM 351 CD1 PHE A 26 -11.572 2.790 6.228 1.00 0.00 C ATOM 352 CD2 PHE A 26 -10.267 1.794 7.957 1.00 0.00 C ATOM 353 CE1 PHE A 26 -12.283 3.504 7.174 1.00 0.00 C ATOM 354 CE2 PHE A 26 -10.975 2.505 8.907 1.00 0.00 C ATOM 355 CZ PHE A 26 -11.984 3.361 8.514 1.00 0.00 C ATOM 0 H PHE A 26 -11.011 2.040 3.580 1.00 0.00 H new ATOM 0 HA PHE A 26 -8.606 2.838 4.968 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -10.451 0.426 5.108 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.007 0.568 6.091 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -11.811 2.906 5.181 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.478 1.126 8.270 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.072 4.173 6.865 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.739 2.391 9.955 1.00 0.00 H new ATOM 0 HZ PHE A 26 -12.539 3.918 9.254 1.00 0.00 H new ATOM 365 N ARG A 27 -8.070 1.340 2.410 1.00 0.00 N ATOM 366 CA ARG A 27 -7.132 0.600 1.573 1.00 0.00 C ATOM 367 C ARG A 27 -5.693 0.986 1.889 1.00 0.00 C ATOM 368 O ARG A 27 -5.099 1.821 1.210 1.00 0.00 O ATOM 369 CB ARG A 27 -7.418 0.826 0.089 1.00 0.00 C ATOM 370 CG ARG A 27 -8.760 0.293 -0.362 1.00 0.00 C ATOM 371 CD ARG A 27 -8.854 0.255 -1.877 1.00 0.00 C ATOM 372 NE ARG A 27 -10.229 0.106 -2.339 1.00 0.00 N ATOM 373 CZ ARG A 27 -10.996 -0.959 -2.107 1.00 0.00 C ATOM 374 NH1 ARG A 27 -10.516 -2.007 -1.448 1.00 0.00 N ATOM 375 NH2 ARG A 27 -12.249 -0.970 -2.535 1.00 0.00 N ATOM 0 H ARG A 27 -8.681 1.977 1.899 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.266 -0.459 1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.372 1.894 -0.122 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.633 0.351 -0.499 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.910 -0.709 0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.557 0.920 0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.431 1.171 -2.289 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.253 -0.572 -2.256 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.633 0.872 -2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.552 -2.002 -1.114 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.111 -2.817 -1.276 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.623 -0.166 -3.039 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.840 -1.782 -2.360 1.00 0.00 H new ATOM 389 N SER A 28 -5.141 0.369 2.918 1.00 0.00 N ATOM 390 CA SER A 28 -3.774 0.634 3.330 1.00 0.00 C ATOM 391 C SER A 28 -2.824 0.571 2.136 1.00 0.00 C ATOM 392 O SER A 28 -2.767 -0.430 1.427 1.00 0.00 O ATOM 393 CB SER A 28 -3.361 -0.389 4.387 1.00 0.00 C ATOM 394 OG SER A 28 -4.266 -0.378 5.477 1.00 0.00 O ATOM 0 H SER A 28 -5.624 -0.325 3.488 1.00 0.00 H new ATOM 0 HA SER A 28 -3.719 1.638 3.750 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.330 -1.384 3.944 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.355 -0.167 4.742 1.00 0.00 H new ATOM 0 HG SER A 28 -3.985 -1.041 6.142 1.00 0.00 H new ATOM 400 N CYS A 29 -2.071 1.634 1.921 1.00 0.00 N ATOM 401 CA CYS A 29 -1.126 1.678 0.820 1.00 0.00 C ATOM 402 C CYS A 29 0.052 0.771 1.129 1.00 0.00 C ATOM 403 O CYS A 29 0.688 0.922 2.168 1.00 0.00 O ATOM 404 CB CYS A 29 -0.631 3.110 0.599 1.00 0.00 C ATOM 405 SG CYS A 29 -1.934 4.300 0.154 1.00 0.00 S ATOM 0 H CYS A 29 -2.095 2.478 2.494 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.623 1.336 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.137 3.454 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.121 3.103 -0.190 1.00 0.00 H new ATOM 0 HG CYS A 29 -2.524 3.910 -0.937 1.00 0.00 H new ATOM 410 N CYS A 30 0.348 -0.168 0.244 1.00 0.00 N ATOM 411 CA CYS A 30 1.462 -1.074 0.469 1.00 0.00 C ATOM 412 C CYS A 30 2.552 -0.853 -0.563 1.00 0.00 C ATOM 413 O CYS A 30 2.362 -1.114 -1.750 1.00 0.00 O ATOM 414 CB CYS A 30 0.993 -2.530 0.458 1.00 0.00 C ATOM 415 SG CYS A 30 0.012 -3.013 -1.000 1.00 0.00 S ATOM 0 H CYS A 30 -0.161 -0.322 -0.627 1.00 0.00 H new ATOM 0 HA CYS A 30 1.877 -0.860 1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.867 -3.178 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.398 -2.711 1.353 1.00 0.00 H new ATOM 420 N LYS A 31 3.695 -0.378 -0.090 1.00 0.00 N ATOM 421 CA LYS A 31 4.853 -0.124 -0.937 1.00 0.00 C ATOM 422 C LYS A 31 6.040 -0.862 -0.346 1.00 0.00 C ATOM 423 O LYS A 31 6.121 -1.010 0.874 1.00 0.00 O ATOM 424 CB LYS A 31 5.162 1.381 -1.027 1.00 0.00 C ATOM 425 CG LYS A 31 5.009 1.968 -2.426 1.00 0.00 C ATOM 426 CD LYS A 31 3.604 2.493 -2.702 1.00 0.00 C ATOM 427 CE LYS A 31 2.542 1.436 -2.484 1.00 0.00 C ATOM 428 NZ LYS A 31 1.245 1.802 -3.112 1.00 0.00 N ATOM 0 H LYS A 31 3.847 -0.157 0.894 1.00 0.00 H new ATOM 0 HA LYS A 31 4.645 -0.475 -1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.501 1.917 -0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.182 1.552 -0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.726 2.779 -2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.257 1.205 -3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.403 3.346 -2.053 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.549 2.854 -3.729 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.887 0.487 -2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.396 1.286 -1.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.489 1.756 -2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.304 2.768 -3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.033 1.138 -3.884 1.00 0.00 H new ATOM 442 N TRP A 32 6.944 -1.339 -1.192 1.00 0.00 N ATOM 443 CA TRP A 32 8.105 -2.074 -0.709 1.00 0.00 C ATOM 444 C TRP A 32 8.667 -1.417 0.543 1.00 0.00 C ATOM 445 O TRP A 32 8.823 -0.192 0.590 1.00 0.00 O ATOM 446 CB TRP A 32 9.193 -2.143 -1.777 1.00 0.00 C ATOM 447 CG TRP A 32 8.734 -2.811 -3.036 1.00 0.00 C ATOM 448 CD1 TRP A 32 8.464 -2.216 -4.232 1.00 0.00 C ATOM 449 CD2 TRP A 32 8.467 -4.207 -3.212 1.00 0.00 C ATOM 450 NE1 TRP A 32 8.056 -3.158 -5.144 1.00 0.00 N ATOM 451 CE2 TRP A 32 8.046 -4.388 -4.542 1.00 0.00 C ATOM 452 CE3 TRP A 32 8.546 -5.321 -2.373 1.00 0.00 C ATOM 453 CZ2 TRP A 32 7.706 -5.637 -5.051 1.00 0.00 C ATOM 454 CZ3 TRP A 32 8.206 -6.561 -2.879 1.00 0.00 C ATOM 455 CH2 TRP A 32 7.792 -6.711 -4.208 1.00 0.00 C ATOM 0 H TRP A 32 6.897 -1.232 -2.205 1.00 0.00 H new ATOM 0 HA TRP A 32 7.781 -3.087 -0.472 1.00 0.00 H new ATOM 0 HB2 TRP A 32 9.530 -1.133 -2.010 1.00 0.00 H new ATOM 0 HB3 TRP A 32 10.052 -2.682 -1.378 1.00 0.00 H new ATOM 0 HD1 TRP A 32 8.557 -1.159 -4.433 1.00 0.00 H new ATOM 0 HE1 TRP A 32 7.801 -2.972 -6.114 1.00 0.00 H new ATOM 0 HE3 TRP A 32 8.867 -5.215 -1.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 7.385 -5.755 -6.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 8.261 -7.429 -2.239 1.00 0.00 H new ATOM 0 HH2 TRP A 32 7.536 -7.694 -4.575 1.00 0.00 H new ATOM 466 N PRO A 33 8.978 -2.211 1.579 1.00 0.00 N ATOM 467 CA PRO A 33 9.519 -1.687 2.833 1.00 0.00 C ATOM 468 C PRO A 33 10.882 -1.025 2.647 1.00 0.00 C ATOM 469 O PRO A 33 11.619 -0.827 3.612 1.00 0.00 O ATOM 470 CB PRO A 33 9.631 -2.917 3.743 1.00 0.00 C ATOM 471 CG PRO A 33 8.809 -3.976 3.089 1.00 0.00 C ATOM 472 CD PRO A 33 8.822 -3.673 1.619 1.00 0.00 C ATOM 0 HA PRO A 33 8.879 -0.908 3.247 1.00 0.00 H new ATOM 0 HB2 PRO A 33 10.669 -3.234 3.847 1.00 0.00 H new ATOM 0 HB3 PRO A 33 9.263 -2.698 4.745 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.222 -4.965 3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.791 -3.973 3.477 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.642 -4.180 1.111 1.00 0.00 H new ATOM 0 HD3 PRO A 33 7.900 -3.993 1.134 1.00 0.00 H new ATOM 480 N TRP A 34 11.194 -0.644 1.412 1.00 0.00 N ATOM 481 CA TRP A 34 12.441 0.042 1.109 1.00 0.00 C ATOM 482 C TRP A 34 12.308 1.497 1.535 1.00 0.00 C ATOM 483 O TRP A 34 12.740 2.420 0.841 1.00 0.00 O ATOM 484 CB TRP A 34 12.774 -0.050 -0.387 1.00 0.00 C ATOM 485 CG TRP A 34 13.531 -1.284 -0.773 1.00 0.00 C ATOM 486 CD1 TRP A 34 14.684 -1.319 -1.496 1.00 0.00 C ATOM 487 CD2 TRP A 34 13.200 -2.650 -0.478 1.00 0.00 C ATOM 488 NE1 TRP A 34 15.100 -2.614 -1.663 1.00 0.00 N ATOM 489 CE2 TRP A 34 14.208 -3.450 -1.049 1.00 0.00 C ATOM 490 CE3 TRP A 34 12.158 -3.276 0.214 1.00 0.00 C ATOM 491 CZ2 TRP A 34 14.203 -4.837 -0.952 1.00 0.00 C ATOM 492 CZ3 TRP A 34 12.157 -4.655 0.308 1.00 0.00 C ATOM 493 CH2 TRP A 34 13.174 -5.421 -0.271 1.00 0.00 C ATOM 0 H TRP A 34 10.595 -0.801 0.602 1.00 0.00 H new ATOM 0 HA TRP A 34 13.256 -0.434 1.654 1.00 0.00 H new ATOM 0 HB2 TRP A 34 11.846 -0.013 -0.957 1.00 0.00 H new ATOM 0 HB3 TRP A 34 13.358 0.825 -0.672 1.00 0.00 H new ATOM 0 HD1 TRP A 34 15.197 -0.451 -1.882 1.00 0.00 H new ATOM 0 HE1 TRP A 34 15.939 -2.907 -2.164 1.00 0.00 H new ATOM 0 HE3 TRP A 34 11.369 -2.693 0.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 14.986 -5.431 -1.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 11.357 -5.150 0.838 1.00 0.00 H new ATOM 0 HH2 TRP A 34 13.145 -6.497 -0.177 1.00 0.00 H new