USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 Single : A 5 GLN : amide:sc= -0.407 X(o=-0.41,f=-0.34) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.636 USER MOD Single : A 17 GLN : amide:sc= -0.979 K(o=-0.98,f=-0.15) USER MOD Single : A 25 LYS NZ :NH3+ 142:sc= 0.379 (180deg=0.00495) USER MOD Single : A 26 GLN : amide:sc= 0.837 K(o=0.84,f=-0.9) USER MOD Single : A 28 GLN : amide:sc= 0.539 K(o=0.54,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -140:sc= -0.0298 (180deg=-0.827) USER MOD Single : A 31 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0264) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -8.901 -6.198 1.721 1.00 0.00 N ATOM 75 CA GLN A 5 -9.161 -5.882 3.120 1.00 0.00 C ATOM 76 C GLN A 5 -8.001 -6.279 4.041 1.00 0.00 C ATOM 77 O GLN A 5 -7.607 -5.504 4.910 1.00 0.00 O ATOM 78 CB GLN A 5 -10.484 -6.530 3.509 1.00 0.00 C ATOM 79 CG GLN A 5 -11.648 -5.750 2.881 1.00 0.00 C ATOM 80 CD GLN A 5 -11.652 -4.238 3.129 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.087 -3.776 4.180 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.170 -3.468 2.146 1.00 0.00 N ATOM 0 HA GLN A 5 -9.241 -4.802 3.244 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.505 -7.567 3.172 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.587 -6.545 4.594 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -11.636 -5.922 1.805 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.583 -6.163 3.260 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.819 -3.895 1.289 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.154 -2.454 2.254 1.00 0.00 H new ATOM 91 N ASP A 6 -7.452 -7.486 3.859 1.00 0.00 N ATOM 92 CA ASP A 6 -6.253 -7.955 4.560 1.00 0.00 C ATOM 93 C ASP A 6 -5.093 -6.971 4.356 1.00 0.00 C ATOM 94 O ASP A 6 -4.313 -6.711 5.268 1.00 0.00 O ATOM 95 CB ASP A 6 -5.856 -9.334 4.016 1.00 0.00 C ATOM 96 CG ASP A 6 -6.509 -10.463 4.806 1.00 0.00 C ATOM 97 OD1 ASP A 6 -7.458 -11.069 4.314 1.00 0.00 O ATOM 98 OD2 ASP A 6 -5.973 -10.723 6.032 1.00 0.00 O ATOM 0 H ASP A 6 -7.835 -8.174 3.210 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.470 -8.024 5.626 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.146 -9.409 2.968 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.772 -9.442 4.055 1.00 0.00 H new ATOM 104 N PHE A 7 -5.021 -6.414 3.147 1.00 0.00 N ATOM 105 CA PHE A 7 -4.163 -5.325 2.732 1.00 0.00 C ATOM 106 C PHE A 7 -4.383 -4.188 3.698 1.00 0.00 C ATOM 107 O PHE A 7 -3.439 -3.808 4.361 1.00 0.00 O ATOM 108 CB PHE A 7 -4.518 -4.965 1.283 1.00 0.00 C ATOM 109 CG PHE A 7 -3.930 -3.715 0.651 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.399 -2.427 0.987 1.00 0.00 C ATOM 111 CD2 PHE A 7 -2.986 -3.857 -0.381 1.00 0.00 C ATOM 112 CE1 PHE A 7 -3.993 -1.312 0.236 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.626 -2.753 -1.169 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.141 -1.483 -0.867 1.00 0.00 C ATOM 0 H PHE A 7 -5.609 -6.743 2.381 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.104 -5.583 2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.232 -5.811 0.658 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.603 -4.879 1.226 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.071 -2.299 1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.536 -4.821 -0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.336 -0.324 0.506 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.955 -2.880 -2.005 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.882 -0.635 -1.484 1.00 0.00 H new ATOM 124 N VAL A 8 -5.611 -3.682 3.843 1.00 0.00 N ATOM 125 CA VAL A 8 -5.871 -2.543 4.711 1.00 0.00 C ATOM 126 C VAL A 8 -5.453 -2.841 6.152 1.00 0.00 C ATOM 127 O VAL A 8 -4.995 -1.934 6.843 1.00 0.00 O ATOM 128 CB VAL A 8 -7.345 -2.133 4.598 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.824 -1.266 5.770 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.520 -1.424 3.258 1.00 0.00 C ATOM 0 H VAL A 8 -6.437 -4.047 3.368 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.265 -1.697 4.387 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.970 -3.025 4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.874 -1.011 5.628 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.707 -1.818 6.703 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.231 -0.352 5.813 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.559 -1.117 3.142 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.876 -0.545 3.224 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.250 -2.103 2.449 1.00 0.00 H new ATOM 140 N SER A 9 -5.573 -4.098 6.595 1.00 0.00 N ATOM 141 CA SER A 9 -5.151 -4.470 7.939 1.00 0.00 C ATOM 142 C SER A 9 -3.629 -4.322 8.089 1.00 0.00 C ATOM 143 O SER A 9 -3.155 -3.728 9.055 1.00 0.00 O ATOM 144 CB SER A 9 -5.625 -5.890 8.269 1.00 0.00 C ATOM 145 OG SER A 9 -5.406 -6.174 9.635 1.00 0.00 O ATOM 0 H SER A 9 -5.956 -4.865 6.043 1.00 0.00 H new ATOM 0 HA SER A 9 -5.613 -3.793 8.657 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.685 -5.991 8.035 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.092 -6.612 7.650 1.00 0.00 H new ATOM 0 HG SER A 9 -5.714 -7.083 9.834 1.00 0.00 H new ATOM 151 N VAL A 10 -2.872 -4.858 7.125 1.00 0.00 N ATOM 152 CA VAL A 10 -1.411 -4.871 7.112 1.00 0.00 C ATOM 153 C VAL A 10 -0.829 -3.490 6.763 1.00 0.00 C ATOM 154 O VAL A 10 0.252 -3.133 7.233 1.00 0.00 O ATOM 155 CB VAL A 10 -0.957 -5.958 6.118 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.551 -5.917 5.842 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.310 -7.353 6.653 1.00 0.00 C ATOM 0 H VAL A 10 -3.277 -5.310 6.305 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.033 -5.103 8.108 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.483 -5.755 5.185 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.813 -6.705 5.136 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.817 -4.948 5.420 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.096 -6.069 6.774 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.983 -8.110 5.940 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.809 -7.514 7.608 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.389 -7.427 6.792 1.00 0.00 H new ATOM 167 N PHE A 11 -1.527 -2.723 5.920 1.00 0.00 N ATOM 168 CA PHE A 11 -1.098 -1.450 5.372 1.00 0.00 C ATOM 169 C PHE A 11 -1.402 -0.362 6.390 1.00 0.00 C ATOM 170 O PHE A 11 -0.608 0.561 6.566 1.00 0.00 O ATOM 171 CB PHE A 11 -1.782 -1.215 4.010 1.00 0.00 C ATOM 172 CG PHE A 11 -1.098 -1.932 2.846 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.825 -3.314 2.915 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.716 -1.217 1.693 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.240 -3.983 1.831 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.119 -1.889 0.610 1.00 0.00 C ATOM 177 CZ PHE A 11 0.070 -3.282 0.661 1.00 0.00 C ATOM 0 H PHE A 11 -2.453 -2.995 5.590 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.024 -1.439 5.185 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.818 -1.548 4.072 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.803 -0.145 3.804 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.069 -3.863 3.813 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.882 -0.151 1.640 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.029 -5.040 1.899 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.195 -1.334 -0.262 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.453 -3.809 -0.201 1.00 0.00 H new ATOM 187 N GLY A 12 -2.545 -0.495 7.069 1.00 0.00 N ATOM 188 CA GLY A 12 -2.996 0.424 8.091 1.00 0.00 C ATOM 189 C GLY A 12 -3.685 1.626 7.458 1.00 0.00 C ATOM 190 O GLY A 12 -3.832 2.648 8.126 1.00 0.00 O ATOM 0 H GLY A 12 -3.191 -1.268 6.911 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.684 -0.083 8.767 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.148 0.757 8.690 1.00 0.00 H new ATOM 194 N ILE A 13 -4.090 1.525 6.181 1.00 0.00 N ATOM 195 CA ILE A 13 -4.725 2.620 5.470 1.00 0.00 C ATOM 196 C ILE A 13 -5.654 2.013 4.436 1.00 0.00 C ATOM 197 O ILE A 13 -5.316 0.995 3.839 1.00 0.00 O ATOM 198 CB ILE A 13 -3.715 3.571 4.799 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.707 2.869 3.869 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.977 4.426 5.840 1.00 0.00 C ATOM 201 CD1 ILE A 13 -1.964 3.874 2.986 1.00 0.00 C ATOM 0 H ILE A 13 -3.981 0.678 5.623 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.273 3.233 6.186 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.316 4.218 4.160 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.989 2.308 4.467 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.231 2.149 3.241 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.272 5.086 5.335 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.698 5.024 6.397 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.436 3.776 6.528 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.261 3.344 2.343 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.681 4.417 2.370 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.420 4.578 3.615 1.00 0.00 H new ATOM 213 N THR A 14 -6.814 2.644 4.242 1.00 0.00 N ATOM 214 CA THR A 14 -7.855 2.165 3.344 1.00 0.00 C ATOM 215 C THR A 14 -7.449 2.189 1.882 1.00 0.00 C ATOM 216 O THR A 14 -6.519 2.879 1.479 1.00 0.00 O ATOM 217 CB THR A 14 -9.203 2.887 3.601 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.792 3.394 2.429 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.122 4.108 4.518 1.00 0.00 C ATOM 0 H THR A 14 -7.056 3.515 4.714 1.00 0.00 H new ATOM 0 HA THR A 14 -8.002 1.111 3.579 1.00 0.00 H new ATOM 0 HB THR A 14 -9.783 2.088 4.062 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.638 3.836 2.653 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.115 4.542 4.635 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.741 3.806 5.493 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.452 4.848 4.080 1.00 0.00 H new ATOM 227 N ARG A 15 -8.198 1.403 1.106 1.00 0.00 N ATOM 228 CA ARG A 15 -8.178 1.381 -0.346 1.00 0.00 C ATOM 229 C ARG A 15 -8.382 2.796 -0.890 1.00 0.00 C ATOM 230 O ARG A 15 -7.740 3.186 -1.862 1.00 0.00 O ATOM 231 CB ARG A 15 -9.300 0.446 -0.835 1.00 0.00 C ATOM 232 CG ARG A 15 -8.770 -0.656 -1.754 1.00 0.00 C ATOM 233 CD ARG A 15 -9.902 -1.573 -2.210 1.00 0.00 C ATOM 234 NE ARG A 15 -10.732 -0.842 -3.156 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.880 -1.272 -3.706 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.370 -2.482 -3.402 1.00 0.00 N ATOM 237 NH2 ARG A 15 -12.537 -0.483 -4.567 1.00 0.00 N ATOM 0 H ARG A 15 -8.863 0.736 1.497 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.216 1.015 -0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.795 -0.006 0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.052 1.030 -1.366 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.285 -0.210 -2.622 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.012 -1.239 -1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.498 -2.472 -2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.496 -1.896 -1.355 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.411 0.087 -3.428 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.871 -3.085 -2.748 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.242 -2.800 -3.825 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.165 0.437 -4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.409 -0.803 -4.988 1.00 0.00 H new ATOM 251 N GLY A 16 -9.278 3.554 -0.245 1.00 0.00 N ATOM 252 CA GLY A 16 -9.586 4.928 -0.604 1.00 0.00 C ATOM 253 C GLY A 16 -8.370 5.830 -0.408 1.00 0.00 C ATOM 254 O GLY A 16 -7.939 6.497 -1.348 1.00 0.00 O ATOM 0 H GLY A 16 -9.814 3.216 0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.912 4.972 -1.643 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.414 5.290 0.005 1.00 0.00 H new ATOM 258 N GLN A 17 -7.808 5.836 0.809 1.00 0.00 N ATOM 259 CA GLN A 17 -6.622 6.625 1.127 1.00 0.00 C ATOM 260 C GLN A 17 -5.452 6.241 0.224 1.00 0.00 C ATOM 261 O GLN A 17 -4.758 7.110 -0.294 1.00 0.00 O ATOM 262 CB GLN A 17 -6.225 6.418 2.591 1.00 0.00 C ATOM 263 CG GLN A 17 -7.126 7.219 3.539 1.00 0.00 C ATOM 264 CD GLN A 17 -6.879 6.891 5.013 1.00 0.00 C ATOM 265 OE1 GLN A 17 -7.740 7.140 5.852 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.717 6.319 5.341 1.00 0.00 N ATOM 0 H GLN A 17 -8.166 5.294 1.595 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.863 7.675 0.961 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.286 5.358 2.839 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.187 6.719 2.733 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.961 8.284 3.376 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.170 7.018 3.297 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.022 6.125 4.620 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.525 6.076 6.313 1.00 0.00 H new ATOM 275 N PHE A 18 -5.233 4.937 0.041 1.00 0.00 N ATOM 276 CA PHE A 18 -4.145 4.407 -0.755 1.00 0.00 C ATOM 277 C PHE A 18 -4.262 4.891 -2.199 1.00 0.00 C ATOM 278 O PHE A 18 -3.286 5.385 -2.756 1.00 0.00 O ATOM 279 CB PHE A 18 -4.159 2.880 -0.653 1.00 0.00 C ATOM 280 CG PHE A 18 -3.026 2.209 -1.392 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.177 1.879 -2.751 1.00 0.00 C ATOM 282 CD2 PHE A 18 -1.822 1.918 -0.726 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.130 1.244 -3.441 1.00 0.00 C ATOM 284 CE2 PHE A 18 -0.778 1.277 -1.414 1.00 0.00 C ATOM 285 CZ PHE A 18 -0.934 0.939 -2.769 1.00 0.00 C ATOM 0 H PHE A 18 -5.823 4.214 0.453 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.188 4.767 -0.378 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.114 2.595 0.398 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.106 2.508 -1.044 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.098 2.114 -3.264 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.700 2.187 0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.244 0.991 -4.485 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.144 1.044 -0.902 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.132 0.443 -3.296 1.00 0.00 H new ATOM 295 N ALA A 19 -5.454 4.781 -2.797 1.00 0.00 N ATOM 296 CA ALA A 19 -5.688 5.240 -4.160 1.00 0.00 C ATOM 297 C ALA A 19 -5.563 6.763 -4.295 1.00 0.00 C ATOM 298 O ALA A 19 -5.328 7.250 -5.399 1.00 0.00 O ATOM 299 CB ALA A 19 -7.074 4.776 -4.615 1.00 0.00 C ATOM 0 H ALA A 19 -6.275 4.373 -2.349 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.919 4.805 -4.798 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.255 5.116 -5.634 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.122 3.688 -4.582 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.833 5.193 -3.953 1.00 0.00 H new ATOM 305 N ALA A 20 -5.665 7.509 -3.186 1.00 0.00 N ATOM 306 CA ALA A 20 -5.468 8.953 -3.161 1.00 0.00 C ATOM 307 C ALA A 20 -3.985 9.307 -3.021 1.00 0.00 C ATOM 308 O ALA A 20 -3.541 10.305 -3.586 1.00 0.00 O ATOM 309 CB ALA A 20 -6.296 9.573 -2.031 1.00 0.00 C ATOM 0 H ALA A 20 -5.890 7.115 -2.273 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.810 9.367 -4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.144 10.652 -2.018 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.352 9.357 -2.193 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.982 9.151 -1.076 1.00 0.00 H new ATOM 315 N LEU A 21 -3.218 8.499 -2.273 1.00 0.00 N ATOM 316 CA LEU A 21 -1.790 8.711 -2.061 1.00 0.00 C ATOM 317 C LEU A 21 -1.048 8.642 -3.405 1.00 0.00 C ATOM 318 O LEU A 21 -1.501 7.932 -4.300 1.00 0.00 O ATOM 319 CB LEU A 21 -1.243 7.634 -1.106 1.00 0.00 C ATOM 320 CG LEU A 21 -1.499 7.938 0.378 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.088 6.732 1.229 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.717 9.165 0.856 1.00 0.00 C ATOM 0 H LEU A 21 -3.582 7.674 -1.796 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.634 9.695 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.698 6.675 -1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.170 7.529 -1.267 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.563 8.145 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.271 6.950 2.281 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.672 5.861 0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.028 6.526 1.080 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.928 9.343 1.910 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.351 8.990 0.724 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.016 10.037 0.274 1.00 0.00 H new ATOM 334 N PRO A 22 0.085 9.352 -3.569 1.00 0.00 N ATOM 335 CA PRO A 22 0.885 9.304 -4.787 1.00 0.00 C ATOM 336 C PRO A 22 1.266 7.880 -5.192 1.00 0.00 C ATOM 337 O PRO A 22 1.528 7.043 -4.330 1.00 0.00 O ATOM 338 CB PRO A 22 2.149 10.103 -4.481 1.00 0.00 C ATOM 339 CG PRO A 22 1.696 11.099 -3.422 1.00 0.00 C ATOM 340 CD PRO A 22 0.665 10.298 -2.626 1.00 0.00 C ATOM 0 HA PRO A 22 0.313 9.710 -5.621 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.949 9.461 -4.112 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.529 10.608 -5.369 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.525 11.428 -2.795 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.259 11.993 -3.867 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.134 9.779 -1.790 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.100 10.952 -2.207 1.00 0.00 H new ATOM 348 N GLY A 23 1.339 7.631 -6.505 1.00 0.00 N ATOM 349 CA GLY A 23 1.734 6.351 -7.079 1.00 0.00 C ATOM 350 C GLY A 23 3.055 5.827 -6.506 1.00 0.00 C ATOM 351 O GLY A 23 3.225 4.619 -6.358 1.00 0.00 O ATOM 0 H GLY A 23 1.119 8.335 -7.210 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.948 5.618 -6.897 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.828 6.456 -8.160 1.00 0.00 H new ATOM 355 N TRP A 24 3.985 6.727 -6.167 1.00 0.00 N ATOM 356 CA TRP A 24 5.241 6.343 -5.546 1.00 0.00 C ATOM 357 C TRP A 24 5.013 5.809 -4.139 1.00 0.00 C ATOM 358 O TRP A 24 5.516 4.742 -3.803 1.00 0.00 O ATOM 359 CB TRP A 24 6.248 7.508 -5.601 1.00 0.00 C ATOM 360 CG TRP A 24 6.108 8.552 -4.534 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.517 9.763 -4.648 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.545 8.456 -3.149 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.496 10.389 -3.417 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.092 9.609 -2.447 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.189 7.450 -2.399 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.267 9.755 -1.063 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.389 7.599 -1.014 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.929 8.745 -0.346 1.00 0.00 C ATOM 0 H TRP A 24 3.883 7.731 -6.317 1.00 0.00 H new ATOM 0 HA TRP A 24 5.683 5.523 -6.111 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.255 7.094 -5.546 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.156 7.995 -6.572 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.121 10.178 -5.563 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.092 11.310 -3.247 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.533 6.554 -2.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.897 10.633 -0.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.901 6.825 -0.460 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.084 8.850 0.718 1.00 0.00 H new ATOM 379 N LYS A 25 4.283 6.545 -3.299 1.00 0.00 N ATOM 380 CA LYS A 25 4.041 6.127 -1.932 1.00 0.00 C ATOM 381 C LYS A 25 3.269 4.799 -1.969 1.00 0.00 C ATOM 382 O LYS A 25 3.485 3.938 -1.120 1.00 0.00 O ATOM 383 CB LYS A 25 3.325 7.259 -1.183 1.00 0.00 C ATOM 384 CG LYS A 25 2.581 6.834 0.079 1.00 0.00 C ATOM 385 CD LYS A 25 3.586 6.450 1.173 1.00 0.00 C ATOM 386 CE LYS A 25 2.881 6.290 2.522 1.00 0.00 C ATOM 387 NZ LYS A 25 3.826 5.889 3.580 1.00 0.00 N ATOM 0 H LYS A 25 3.851 7.435 -3.550 1.00 0.00 H new ATOM 0 HA LYS A 25 4.963 5.941 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.061 8.017 -0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.615 7.731 -1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.944 7.647 0.427 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.928 5.989 -0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.085 5.519 0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.359 7.215 1.249 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.402 7.230 2.797 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.092 5.543 2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.578 6.371 4.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.775 4.860 3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.792 6.153 3.301 1.00 0.00 H new ATOM 401 N GLN A 26 2.393 4.624 -2.972 1.00 0.00 N ATOM 402 CA GLN A 26 1.627 3.396 -3.162 1.00 0.00 C ATOM 403 C GLN A 26 2.565 2.217 -3.401 1.00 0.00 C ATOM 404 O GLN A 26 2.516 1.222 -2.678 1.00 0.00 O ATOM 405 CB GLN A 26 0.667 3.508 -4.354 1.00 0.00 C ATOM 406 CG GLN A 26 -0.565 4.370 -4.080 1.00 0.00 C ATOM 407 CD GLN A 26 -1.524 4.362 -5.273 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.601 3.384 -6.013 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.259 5.455 -5.472 1.00 0.00 N ATOM 0 H GLN A 26 2.200 5.339 -3.674 1.00 0.00 H new ATOM 0 HA GLN A 26 1.046 3.236 -2.254 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.207 3.924 -5.205 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.342 2.508 -4.641 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.080 4.001 -3.193 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.256 5.393 -3.866 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.172 6.250 -4.839 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.909 5.497 -6.257 1.00 0.00 H new ATOM 418 N LEU A 27 3.405 2.323 -4.438 1.00 0.00 N ATOM 419 CA LEU A 27 4.297 1.247 -4.838 1.00 0.00 C ATOM 420 C LEU A 27 5.291 0.939 -3.721 1.00 0.00 C ATOM 421 O LEU A 27 5.562 -0.229 -3.445 1.00 0.00 O ATOM 422 CB LEU A 27 4.922 1.590 -6.206 1.00 0.00 C ATOM 423 CG LEU A 27 6.244 2.371 -6.219 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.485 1.487 -6.021 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.394 3.080 -7.572 1.00 0.00 C ATOM 0 H LEU A 27 3.479 3.159 -5.018 1.00 0.00 H new ATOM 0 HA LEU A 27 3.754 0.314 -4.985 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.081 0.656 -6.744 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.189 2.164 -6.773 1.00 0.00 H new ATOM 0 HG LEU A 27 6.194 3.069 -5.384 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.381 2.108 -6.042 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.419 0.977 -5.060 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.537 0.748 -6.821 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.331 3.637 -7.589 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.397 2.340 -8.372 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.561 3.767 -7.717 1.00 0.00 H new ATOM 437 N GLN A 28 5.789 1.982 -3.046 1.00 0.00 N ATOM 438 CA GLN A 28 6.691 1.838 -1.917 1.00 0.00 C ATOM 439 C GLN A 28 6.028 1.021 -0.808 1.00 0.00 C ATOM 440 O GLN A 28 6.610 0.044 -0.351 1.00 0.00 O ATOM 441 CB GLN A 28 7.159 3.201 -1.392 1.00 0.00 C ATOM 442 CG GLN A 28 8.476 3.008 -0.628 1.00 0.00 C ATOM 443 CD GLN A 28 8.852 4.242 0.181 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.701 5.026 -0.233 1.00 0.00 O ATOM 445 NE2 GLN A 28 8.226 4.404 1.348 1.00 0.00 N ATOM 0 H GLN A 28 5.571 2.952 -3.276 1.00 0.00 H new ATOM 0 HA GLN A 28 7.576 1.303 -2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.301 3.896 -2.219 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.402 3.634 -0.738 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.386 2.151 0.039 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.275 2.780 -1.334 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.527 3.725 1.650 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.446 5.206 1.938 1.00 0.00 H new ATOM 454 N MET A 29 4.813 1.403 -0.387 1.00 0.00 N ATOM 455 CA MET A 29 4.064 0.697 0.644 1.00 0.00 C ATOM 456 C MET A 29 3.882 -0.783 0.314 1.00 0.00 C ATOM 457 O MET A 29 4.079 -1.619 1.191 1.00 0.00 O ATOM 458 CB MET A 29 2.716 1.386 0.865 1.00 0.00 C ATOM 459 CG MET A 29 2.912 2.691 1.641 1.00 0.00 C ATOM 460 SD MET A 29 3.050 2.501 3.439 1.00 0.00 S ATOM 461 CE MET A 29 1.297 2.430 3.884 1.00 0.00 C ATOM 0 H MET A 29 4.326 2.218 -0.760 1.00 0.00 H new ATOM 0 HA MET A 29 4.640 0.737 1.568 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.243 1.592 -0.095 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.047 0.724 1.415 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.812 3.183 1.273 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.075 3.354 1.424 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.200 2.314 4.963 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.805 3.352 3.573 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.829 1.582 3.384 1.00 0.00 H new ATOM 471 N LYS A 30 3.532 -1.119 -0.935 1.00 0.00 N ATOM 472 CA LYS A 30 3.393 -2.510 -1.353 1.00 0.00 C ATOM 473 C LYS A 30 4.687 -3.290 -1.095 1.00 0.00 C ATOM 474 O LYS A 30 4.649 -4.345 -0.462 1.00 0.00 O ATOM 475 CB LYS A 30 2.960 -2.602 -2.821 1.00 0.00 C ATOM 476 CG LYS A 30 1.511 -2.129 -2.997 1.00 0.00 C ATOM 477 CD LYS A 30 1.068 -1.989 -4.460 1.00 0.00 C ATOM 478 CE LYS A 30 1.134 -3.292 -5.269 1.00 0.00 C ATOM 479 NZ LYS A 30 2.472 -3.537 -5.838 1.00 0.00 N ATOM 0 H LYS A 30 3.341 -0.440 -1.672 1.00 0.00 H new ATOM 0 HA LYS A 30 2.608 -2.969 -0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.622 -1.995 -3.438 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.055 -3.631 -3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.847 -2.832 -2.494 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.392 -1.167 -2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.045 -1.613 -4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.694 -1.241 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.857 -4.128 -4.627 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.402 -3.253 -6.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.375 -3.918 -6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.004 -2.644 -5.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.982 -4.222 -5.244 1.00 0.00 H new ATOM 493 N LYS A 31 5.830 -2.765 -1.557 1.00 0.00 N ATOM 494 CA LYS A 31 7.133 -3.369 -1.320 1.00 0.00 C ATOM 495 C LYS A 31 7.451 -3.475 0.175 1.00 0.00 C ATOM 496 O LYS A 31 7.960 -4.500 0.617 1.00 0.00 O ATOM 497 CB LYS A 31 8.222 -2.563 -2.039 1.00 0.00 C ATOM 498 CG LYS A 31 8.042 -2.594 -3.558 1.00 0.00 C ATOM 499 CD LYS A 31 9.214 -1.864 -4.229 1.00 0.00 C ATOM 500 CE LYS A 31 9.126 -1.920 -5.758 1.00 0.00 C ATOM 501 NZ LYS A 31 9.370 -3.277 -6.277 1.00 0.00 N ATOM 0 H LYS A 31 5.869 -1.907 -2.107 1.00 0.00 H new ATOM 0 HA LYS A 31 7.107 -4.382 -1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.199 -1.530 -1.691 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.202 -2.965 -1.781 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.994 -3.625 -3.908 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.100 -2.120 -3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.226 -0.823 -3.905 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.153 -2.311 -3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.140 -1.582 -6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.853 -1.231 -6.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.368 -3.257 -7.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.293 -3.617 -5.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.621 -3.917 -5.942 1.00 0.00 H new ATOM 515 N GLU A 32 7.187 -2.411 0.941 1.00 0.00 N ATOM 516 CA GLU A 32 7.586 -2.278 2.336 1.00 0.00 C ATOM 517 C GLU A 32 6.839 -3.276 3.216 1.00 0.00 C ATOM 518 O GLU A 32 7.465 -4.045 3.945 1.00 0.00 O ATOM 519 CB GLU A 32 7.348 -0.834 2.796 1.00 0.00 C ATOM 520 CG GLU A 32 8.511 0.064 2.371 1.00 0.00 C ATOM 521 CD GLU A 32 8.277 1.510 2.795 1.00 0.00 C ATOM 522 OE1 GLU A 32 7.171 2.022 2.614 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.342 2.153 3.353 1.00 0.00 O ATOM 0 H GLU A 32 6.676 -1.600 0.593 1.00 0.00 H new ATOM 0 HA GLU A 32 8.648 -2.505 2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.417 -0.459 2.370 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.236 -0.805 3.880 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.437 -0.302 2.814 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.635 0.015 1.289 1.00 0.00 H new