USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 198 hydrogens (2 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 11 HIS : no HD1:sc= -11.6! C(o=-28!,f=-29!) USER MOD Set 1.2: A 15 HIS : no HE2:sc= -16.1! C(o=-28!,f=-30!) USER MOD Single : A 1 GLY N :NH3+ -166:sc= 0.0277 (180deg=0.0244) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -120:sc= -5.3! USER MOD Single : A 23 HIS :FLIP no HE2:sc= -5.26! C(o=-8.3!,f=-5.3!) USER MOD Single : A 24 TYR OH : rot 150:sc= -0.479 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.486 -1.078 -2.946 1.00 0.00 N ATOM 2 CA GLY A 1 -17.245 -0.812 -1.692 1.00 0.00 C ATOM 3 C GLY A 1 -16.378 -1.166 -0.483 1.00 0.00 C ATOM 4 O GLY A 1 -16.255 -0.399 0.451 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.969 -0.624 -3.747 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.524 -0.692 -2.858 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.434 -2.104 -3.109 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.538 0.237 -1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.163 -1.400 -1.679 1.00 0.00 H new ATOM 10 N TRP A 2 -15.773 -2.323 -0.493 1.00 0.00 N ATOM 11 CA TRP A 2 -14.913 -2.725 0.658 1.00 0.00 C ATOM 12 C TRP A 2 -13.813 -3.679 0.187 1.00 0.00 C ATOM 13 O TRP A 2 -12.651 -3.503 0.497 1.00 0.00 O ATOM 14 CB TRP A 2 -15.858 -3.432 1.630 1.00 0.00 C ATOM 15 CG TRP A 2 -16.695 -4.419 0.882 1.00 0.00 C ATOM 16 CD1 TRP A 2 -17.744 -4.104 0.088 1.00 0.00 C ATOM 17 CD2 TRP A 2 -16.574 -5.870 0.843 1.00 0.00 C ATOM 18 NE1 TRP A 2 -18.274 -5.269 -0.435 1.00 0.00 N ATOM 19 CE2 TRP A 2 -17.587 -6.385 0.001 1.00 0.00 C ATOM 20 CE3 TRP A 2 -15.691 -6.781 1.452 1.00 0.00 C ATOM 21 CZ2 TRP A 2 -17.721 -7.754 -0.230 1.00 0.00 C ATOM 22 CZ3 TRP A 2 -15.823 -8.161 1.220 1.00 0.00 C ATOM 23 CH2 TRP A 2 -16.836 -8.646 0.382 1.00 0.00 C ATOM 0 H TRP A 2 -15.837 -3.007 -1.247 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.416 -1.872 1.121 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -15.285 -3.939 2.407 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -16.496 -2.703 2.129 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -18.108 -3.106 -0.106 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -19.075 -5.300 -1.066 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.908 -6.418 2.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.503 -8.122 -0.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -15.139 -8.852 1.691 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.933 -9.708 0.209 1.00 0.00 H new ATOM 34 N GLY A 3 -14.168 -4.687 -0.560 1.00 0.00 N ATOM 35 CA GLY A 3 -13.141 -5.650 -1.049 1.00 0.00 C ATOM 36 C GLY A 3 -12.078 -4.900 -1.851 1.00 0.00 C ATOM 37 O GLY A 3 -10.893 -5.089 -1.659 1.00 0.00 O ATOM 0 H GLY A 3 -15.124 -4.886 -0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.680 -6.165 -0.206 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.610 -6.413 -1.671 1.00 0.00 H new ATOM 41 N SER A 4 -12.491 -4.045 -2.746 1.00 0.00 N ATOM 42 CA SER A 4 -11.501 -3.280 -3.558 1.00 0.00 C ATOM 43 C SER A 4 -10.418 -2.691 -2.652 1.00 0.00 C ATOM 44 O SER A 4 -9.324 -3.218 -2.557 1.00 0.00 O ATOM 45 CB SER A 4 -12.310 -2.167 -4.222 1.00 0.00 C ATOM 46 OG SER A 4 -12.768 -2.612 -5.491 1.00 0.00 O ATOM 0 H SER A 4 -13.470 -3.843 -2.950 1.00 0.00 H new ATOM 0 HA SER A 4 -10.994 -3.907 -4.291 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.157 -1.892 -3.593 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.695 -1.274 -4.337 1.00 0.00 H new ATOM 0 HG SER A 4 -13.289 -1.901 -5.919 1.00 0.00 H new ATOM 52 N PHE A 5 -10.714 -1.596 -1.996 1.00 0.00 N ATOM 53 CA PHE A 5 -9.712 -0.953 -1.096 1.00 0.00 C ATOM 54 C PHE A 5 -8.916 -2.028 -0.362 1.00 0.00 C ATOM 55 O PHE A 5 -7.712 -1.963 -0.292 1.00 0.00 O ATOM 56 CB PHE A 5 -10.505 -0.086 -0.102 1.00 0.00 C ATOM 57 CG PHE A 5 -11.603 0.663 -0.821 1.00 0.00 C ATOM 58 CD1 PHE A 5 -11.304 1.831 -1.533 1.00 0.00 C ATOM 59 CD2 PHE A 5 -12.920 0.190 -0.775 1.00 0.00 C ATOM 60 CE1 PHE A 5 -12.321 2.526 -2.199 1.00 0.00 C ATOM 61 CE2 PHE A 5 -13.937 0.884 -1.441 1.00 0.00 C ATOM 62 CZ PHE A 5 -13.639 2.053 -2.153 1.00 0.00 C ATOM 0 H PHE A 5 -11.614 -1.118 -2.047 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.003 -0.343 -1.655 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.935 -0.715 0.678 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.836 0.620 0.390 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.288 2.196 -1.569 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.151 -0.711 -0.226 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -12.089 3.427 -2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -14.952 0.518 -1.406 1.00 0.00 H new ATOM 0 HZ PHE A 5 -14.424 2.589 -2.666 1.00 0.00 H new ATOM 72 N PHE A 6 -9.550 -3.039 0.171 1.00 0.00 N ATOM 73 CA PHE A 6 -8.749 -4.076 0.864 1.00 0.00 C ATOM 74 C PHE A 6 -7.579 -4.477 -0.043 1.00 0.00 C ATOM 75 O PHE A 6 -6.444 -4.532 0.388 1.00 0.00 O ATOM 76 CB PHE A 6 -9.707 -5.249 1.127 1.00 0.00 C ATOM 77 CG PHE A 6 -10.286 -5.112 2.514 1.00 0.00 C ATOM 78 CD1 PHE A 6 -10.964 -3.941 2.878 1.00 0.00 C ATOM 79 CD2 PHE A 6 -10.148 -6.155 3.438 1.00 0.00 C ATOM 80 CE1 PHE A 6 -11.501 -3.814 4.164 1.00 0.00 C ATOM 81 CE2 PHE A 6 -10.686 -6.029 4.723 1.00 0.00 C ATOM 82 CZ PHE A 6 -11.362 -4.858 5.087 1.00 0.00 C ATOM 0 H PHE A 6 -10.559 -3.186 0.156 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.324 -3.731 1.806 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.506 -5.256 0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.176 -6.196 1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.072 -3.136 2.166 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.626 -7.058 3.158 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.023 -2.911 4.445 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.580 -6.835 5.434 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.776 -4.760 6.080 1.00 0.00 H new ATOM 92 N LYS A 7 -7.830 -4.711 -1.306 1.00 0.00 N ATOM 93 CA LYS A 7 -6.717 -5.077 -2.222 1.00 0.00 C ATOM 94 C LYS A 7 -6.050 -3.823 -2.774 1.00 0.00 C ATOM 95 O LYS A 7 -4.883 -3.570 -2.523 1.00 0.00 O ATOM 96 CB LYS A 7 -7.368 -5.884 -3.346 1.00 0.00 C ATOM 97 CG LYS A 7 -6.333 -6.172 -4.434 1.00 0.00 C ATOM 98 CD LYS A 7 -6.979 -6.007 -5.811 1.00 0.00 C ATOM 99 CE LYS A 7 -7.045 -4.521 -6.169 1.00 0.00 C ATOM 100 NZ LYS A 7 -7.264 -4.490 -7.642 1.00 0.00 N ATOM 0 H LYS A 7 -8.753 -4.664 -1.737 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.940 -5.648 -1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.767 -6.819 -2.953 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.208 -5.331 -3.766 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.486 -5.493 -4.334 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.944 -7.184 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.403 -6.548 -6.562 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.981 -6.436 -5.808 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.856 -4.023 -5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.123 -4.008 -5.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.320 -3.503 -7.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.473 -4.966 -8.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.152 -4.980 -7.871 1.00 0.00 H new ATOM 114 N LYS A 8 -6.765 -3.028 -3.523 1.00 0.00 N ATOM 115 CA LYS A 8 -6.127 -1.801 -4.068 1.00 0.00 C ATOM 116 C LYS A 8 -5.465 -1.033 -2.924 1.00 0.00 C ATOM 117 O LYS A 8 -4.346 -0.573 -3.047 1.00 0.00 O ATOM 118 CB LYS A 8 -7.236 -0.974 -4.735 1.00 0.00 C ATOM 119 CG LYS A 8 -8.539 -1.086 -3.949 1.00 0.00 C ATOM 120 CD LYS A 8 -9.220 0.284 -3.897 1.00 0.00 C ATOM 121 CE LYS A 8 -8.299 1.285 -3.194 1.00 0.00 C ATOM 122 NZ LYS A 8 -8.333 2.503 -4.049 1.00 0.00 N ATOM 0 H LYS A 8 -7.743 -3.172 -3.776 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.354 -2.033 -4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.931 0.071 -4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.391 -1.321 -5.757 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.199 -1.815 -4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.338 -1.443 -2.939 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.446 0.628 -4.906 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.169 0.211 -3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.648 1.501 -2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.286 0.894 -3.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.725 3.237 -3.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.989 2.268 -5.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.309 2.857 -4.111 1.00 0.00 H new ATOM 136 N ALA A 9 -6.119 -0.913 -1.794 1.00 0.00 N ATOM 137 CA ALA A 9 -5.461 -0.187 -0.666 1.00 0.00 C ATOM 138 C ALA A 9 -4.338 -1.053 -0.090 1.00 0.00 C ATOM 139 O ALA A 9 -3.274 -0.560 0.229 1.00 0.00 O ATOM 140 CB ALA A 9 -6.545 0.077 0.381 1.00 0.00 C ATOM 0 H ALA A 9 -7.054 -1.275 -1.607 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.017 0.753 -0.993 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.111 0.608 1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.337 0.683 -0.060 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.961 -0.871 0.721 1.00 0.00 H new ATOM 146 N ALA A 10 -4.545 -2.344 0.040 1.00 0.00 N ATOM 147 CA ALA A 10 -3.454 -3.199 0.585 1.00 0.00 C ATOM 148 C ALA A 10 -2.159 -2.942 -0.186 1.00 0.00 C ATOM 149 O ALA A 10 -1.150 -2.570 0.386 1.00 0.00 O ATOM 150 CB ALA A 10 -3.917 -4.640 0.375 1.00 0.00 C ATOM 0 H ALA A 10 -5.408 -2.830 -0.204 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.257 -2.989 1.636 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.159 -5.325 0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.853 -4.803 0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.070 -4.822 -0.689 1.00 0.00 H new ATOM 156 N HIS A 11 -2.168 -3.136 -1.479 1.00 0.00 N ATOM 157 CA HIS A 11 -0.920 -2.900 -2.259 1.00 0.00 C ATOM 158 C HIS A 11 -0.634 -1.397 -2.368 1.00 0.00 C ATOM 159 O HIS A 11 0.505 -0.988 -2.478 1.00 0.00 O ATOM 160 CB HIS A 11 -1.152 -3.536 -3.636 1.00 0.00 C ATOM 161 CG HIS A 11 -1.960 -2.617 -4.510 1.00 0.00 C ATOM 162 ND1 HIS A 11 -1.494 -1.374 -4.906 1.00 0.00 N ATOM 163 CD2 HIS A 11 -3.196 -2.756 -5.086 1.00 0.00 C ATOM 164 CE1 HIS A 11 -2.438 -0.819 -5.688 1.00 0.00 C ATOM 165 NE2 HIS A 11 -3.497 -1.620 -5.830 1.00 0.00 N ATOM 0 H HIS A 11 -2.975 -3.444 -2.022 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.049 -3.342 -1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.194 -3.750 -4.110 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.671 -4.488 -3.521 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.839 -3.617 -4.978 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.350 0.156 -6.145 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.344 -1.438 -6.368 1.00 0.00 H new ATOM 173 N VAL A 12 -1.645 -0.560 -2.316 1.00 0.00 N ATOM 174 CA VAL A 12 -1.377 0.905 -2.396 1.00 0.00 C ATOM 175 C VAL A 12 -0.615 1.336 -1.141 1.00 0.00 C ATOM 176 O VAL A 12 0.422 1.968 -1.212 1.00 0.00 O ATOM 177 CB VAL A 12 -2.759 1.572 -2.471 1.00 0.00 C ATOM 178 CG1 VAL A 12 -2.711 2.970 -1.844 1.00 0.00 C ATOM 179 CG2 VAL A 12 -3.178 1.700 -3.937 1.00 0.00 C ATOM 0 H VAL A 12 -2.626 -0.825 -2.223 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.770 1.183 -3.258 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.476 0.959 -1.925 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.697 3.430 -1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.411 2.890 -0.799 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.990 3.585 -2.382 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.158 2.173 -3.995 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.449 2.309 -4.472 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.225 0.710 -4.390 1.00 0.00 H new ATOM 189 N GLY A 13 -1.120 0.988 0.010 1.00 0.00 N ATOM 190 CA GLY A 13 -0.427 1.364 1.271 1.00 0.00 C ATOM 191 C GLY A 13 0.834 0.514 1.422 1.00 0.00 C ATOM 192 O GLY A 13 1.814 0.940 2.001 1.00 0.00 O ATOM 0 H GLY A 13 -1.984 0.459 0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.167 2.422 1.256 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.088 1.210 2.124 1.00 0.00 H new ATOM 196 N LYS A 14 0.820 -0.686 0.903 1.00 0.00 N ATOM 197 CA LYS A 14 2.026 -1.553 1.023 1.00 0.00 C ATOM 198 C LYS A 14 3.178 -0.972 0.188 1.00 0.00 C ATOM 199 O LYS A 14 4.312 -0.947 0.625 1.00 0.00 O ATOM 200 CB LYS A 14 1.584 -2.934 0.508 1.00 0.00 C ATOM 201 CG LYS A 14 2.782 -3.693 -0.075 1.00 0.00 C ATOM 202 CD LYS A 14 3.775 -4.014 1.043 1.00 0.00 C ATOM 203 CE LYS A 14 3.233 -5.167 1.893 1.00 0.00 C ATOM 204 NZ LYS A 14 4.403 -5.647 2.679 1.00 0.00 N ATOM 0 H LYS A 14 0.032 -1.099 0.405 1.00 0.00 H new ATOM 0 HA LYS A 14 2.396 -1.620 2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.142 -3.509 1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.814 -2.816 -0.254 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.446 -4.613 -0.553 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.267 -3.093 -0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.742 -4.284 0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.935 -3.134 1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.429 -4.831 2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.825 -5.961 1.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.111 -6.438 3.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.150 -5.966 2.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.766 -4.872 3.270 1.00 0.00 H new ATOM 218 N HIS A 15 2.903 -0.491 -0.999 1.00 0.00 N ATOM 219 CA HIS A 15 4.000 0.090 -1.825 1.00 0.00 C ATOM 220 C HIS A 15 4.275 1.528 -1.375 1.00 0.00 C ATOM 221 O HIS A 15 5.411 1.955 -1.285 1.00 0.00 O ATOM 222 CB HIS A 15 3.494 0.029 -3.277 1.00 0.00 C ATOM 223 CG HIS A 15 2.686 1.258 -3.610 1.00 0.00 C ATOM 224 ND1 HIS A 15 1.334 1.197 -3.900 1.00 0.00 N ATOM 225 CD2 HIS A 15 3.031 2.584 -3.708 1.00 0.00 C ATOM 226 CE1 HIS A 15 0.916 2.450 -4.157 1.00 0.00 C ATOM 227 NE2 HIS A 15 1.911 3.334 -4.055 1.00 0.00 N ATOM 0 H HIS A 15 1.977 -0.476 -1.426 1.00 0.00 H new ATOM 0 HA HIS A 15 4.940 -0.452 -1.723 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.340 -0.052 -3.959 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.884 -0.863 -3.418 1.00 0.00 H new ATOM 0 HD1 HIS A 15 0.759 0.355 -3.916 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.020 2.984 -3.541 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.100 2.709 -4.414 1.00 0.00 H new ATOM 235 N VAL A 16 3.245 2.275 -1.072 1.00 0.00 N ATOM 236 CA VAL A 16 3.458 3.674 -0.610 1.00 0.00 C ATOM 237 C VAL A 16 4.239 3.653 0.704 1.00 0.00 C ATOM 238 O VAL A 16 5.131 4.449 0.923 1.00 0.00 O ATOM 239 CB VAL A 16 2.054 4.245 -0.401 1.00 0.00 C ATOM 240 CG1 VAL A 16 2.132 5.490 0.485 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.454 4.625 -1.757 1.00 0.00 C ATOM 0 H VAL A 16 2.271 1.976 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 16 4.027 4.275 -1.320 1.00 0.00 H new ATOM 0 HB VAL A 16 1.427 3.496 0.081 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.131 5.895 0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.561 5.223 1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.760 6.240 0.004 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.453 5.032 -1.611 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.084 5.374 -2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.397 3.740 -2.390 1.00 0.00 H new ATOM 251 N GLY A 17 3.916 2.737 1.574 1.00 0.00 N ATOM 252 CA GLY A 17 4.645 2.649 2.868 1.00 0.00 C ATOM 253 C GLY A 17 5.996 1.978 2.631 1.00 0.00 C ATOM 254 O GLY A 17 7.032 2.505 2.984 1.00 0.00 O ATOM 0 H GLY A 17 3.178 2.045 1.444 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.787 3.644 3.289 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.062 2.078 3.591 1.00 0.00 H new ATOM 258 N LYS A 18 6.006 0.826 2.021 1.00 0.00 N ATOM 259 CA LYS A 18 7.308 0.159 1.758 1.00 0.00 C ATOM 260 C LYS A 18 8.277 1.193 1.180 1.00 0.00 C ATOM 261 O LYS A 18 9.428 1.296 1.564 1.00 0.00 O ATOM 262 CB LYS A 18 7.004 -0.930 0.728 1.00 0.00 C ATOM 263 CG LYS A 18 6.433 -2.159 1.439 1.00 0.00 C ATOM 264 CD LYS A 18 7.570 -3.124 1.782 1.00 0.00 C ATOM 265 CE LYS A 18 8.352 -2.586 2.982 1.00 0.00 C ATOM 266 NZ LYS A 18 9.257 -3.699 3.382 1.00 0.00 N ATOM 0 H LYS A 18 5.179 0.324 1.697 1.00 0.00 H new ATOM 0 HA LYS A 18 7.761 -0.264 2.655 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.292 -0.560 -0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.912 -1.198 0.188 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.911 -1.857 2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.701 -2.654 0.801 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.167 -4.111 2.010 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.233 -3.241 0.925 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.918 -1.693 2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.683 -2.309 3.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.827 -3.406 4.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.690 -4.533 3.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.887 -3.937 2.589 1.00 0.00 H new ATOM 280 N ALA A 19 7.811 1.979 0.262 1.00 0.00 N ATOM 281 CA ALA A 19 8.699 3.004 -0.326 1.00 0.00 C ATOM 282 C ALA A 19 8.818 4.213 0.616 1.00 0.00 C ATOM 283 O ALA A 19 9.860 4.460 1.225 1.00 0.00 O ATOM 284 CB ALA A 19 8.025 3.408 -1.637 1.00 0.00 C ATOM 0 H ALA A 19 6.860 1.957 -0.105 1.00 0.00 H new ATOM 0 HA ALA A 19 9.710 2.629 -0.486 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.625 4.169 -2.135 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.935 2.535 -2.284 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.033 3.808 -1.428 1.00 0.00 H new ATOM 290 N ALA A 20 7.756 4.967 0.733 1.00 0.00 N ATOM 291 CA ALA A 20 7.778 6.164 1.614 1.00 0.00 C ATOM 292 C ALA A 20 8.323 5.796 2.988 1.00 0.00 C ATOM 293 O ALA A 20 8.852 6.627 3.692 1.00 0.00 O ATOM 294 CB ALA A 20 6.318 6.607 1.716 1.00 0.00 C ATOM 0 H ALA A 20 6.872 4.801 0.252 1.00 0.00 H new ATOM 0 HA ALA A 20 8.417 6.955 1.221 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.249 7.489 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.940 6.846 0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.723 5.802 2.146 1.00 0.00 H new ATOM 300 N LEU A 21 8.192 4.557 3.378 1.00 0.00 N ATOM 301 CA LEU A 21 8.704 4.146 4.714 1.00 0.00 C ATOM 302 C LEU A 21 9.963 3.286 4.584 1.00 0.00 C ATOM 303 O LEU A 21 10.876 3.401 5.376 1.00 0.00 O ATOM 304 CB LEU A 21 7.563 3.362 5.373 1.00 0.00 C ATOM 305 CG LEU A 21 7.772 3.336 6.887 1.00 0.00 C ATOM 306 CD1 LEU A 21 6.439 3.593 7.592 1.00 0.00 C ATOM 307 CD2 LEU A 21 8.312 1.966 7.302 1.00 0.00 C ATOM 0 H LEU A 21 7.754 3.815 2.831 1.00 0.00 H new ATOM 0 HA LEU A 21 8.992 5.010 5.313 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.605 3.824 5.135 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.532 2.345 4.982 1.00 0.00 H new ATOM 0 HG LEU A 21 8.486 4.110 7.168 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.589 3.574 8.671 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.053 4.568 7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.724 2.820 7.311 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.462 1.946 8.381 1.00 0.00 H new ATOM 0 HD22 LEU A 21 7.597 1.193 7.020 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.262 1.782 6.800 1.00 0.00 H new ATOM 319 N THR A 22 10.043 2.430 3.603 1.00 0.00 N ATOM 320 CA THR A 22 11.276 1.603 3.479 1.00 0.00 C ATOM 321 C THR A 22 12.090 2.009 2.249 1.00 0.00 C ATOM 322 O THR A 22 13.187 1.524 2.053 1.00 0.00 O ATOM 323 CB THR A 22 10.811 0.158 3.357 1.00 0.00 C ATOM 324 OG1 THR A 22 9.436 0.073 3.693 1.00 0.00 O ATOM 325 CG2 THR A 22 11.626 -0.723 4.304 1.00 0.00 C ATOM 0 H THR A 22 9.325 2.269 2.896 1.00 0.00 H new ATOM 0 HA THR A 22 11.925 1.742 4.344 1.00 0.00 H new ATOM 0 HB THR A 22 10.955 -0.184 2.332 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.323 -0.530 4.457 1.00 0.00 H new ATOM 0 HG21 THR A 22 11.293 -1.757 4.216 1.00 0.00 H new ATOM 0 HG22 THR A 22 12.682 -0.659 4.042 1.00 0.00 H new ATOM 0 HG23 THR A 22 11.485 -0.382 5.330 1.00 0.00 H new ATOM 333 N HIS A 23 11.615 2.923 1.438 1.00 0.00 N ATOM 334 CA HIS A 23 12.472 3.330 0.285 1.00 0.00 C ATOM 335 C HIS A 23 13.652 4.036 0.903 1.00 0.00 C ATOM 336 O HIS A 23 14.757 4.006 0.400 1.00 0.00 O ATOM 337 CB HIS A 23 11.691 4.285 -0.657 1.00 0.00 C ATOM 338 CG HIS A 23 11.791 5.723 -0.195 1.00 0.00 C ATOM 339 ND1 HIS A 23 11.561 6.336 1.016 1.00 0.00 N flip ATOM 340 CD2 HIS A 23 12.188 6.737 -1.056 1.00 0.00 C flip ATOM 341 CE1 HIS A 23 11.811 7.700 0.907 1.00 0.00 C flip ATOM 342 NE2 HIS A 23 12.186 7.888 -0.360 1.00 0.00 N flip ATOM 0 H HIS A 23 10.710 3.387 1.518 1.00 0.00 H new ATOM 0 HA HIS A 23 12.781 2.478 -0.320 1.00 0.00 H new ATOM 0 HB2 HIS A 23 12.083 4.199 -1.670 1.00 0.00 H new ATOM 0 HB3 HIS A 23 10.644 3.985 -0.694 1.00 0.00 H new ATOM 0 HD1 HIS A 23 11.254 5.862 1.865 1.00 0.00 H new ATOM 0 HD2 HIS A 23 12.451 6.622 -2.097 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.721 8.447 1.682 1.00 0.00 H new ATOM 350 N TYR A 24 13.421 4.660 2.028 1.00 0.00 N ATOM 351 CA TYR A 24 14.546 5.347 2.700 1.00 0.00 C ATOM 352 C TYR A 24 15.209 4.401 3.704 1.00 0.00 C ATOM 353 O TYR A 24 16.132 4.773 4.401 1.00 0.00 O ATOM 354 CB TYR A 24 13.937 6.577 3.382 1.00 0.00 C ATOM 355 CG TYR A 24 13.002 6.191 4.512 1.00 0.00 C ATOM 356 CD1 TYR A 24 13.478 5.485 5.626 1.00 0.00 C ATOM 357 CD2 TYR A 24 11.662 6.598 4.468 1.00 0.00 C ATOM 358 CE1 TYR A 24 12.617 5.176 6.684 1.00 0.00 C ATOM 359 CE2 TYR A 24 10.807 6.298 5.536 1.00 0.00 C ATOM 360 CZ TYR A 24 11.284 5.586 6.640 1.00 0.00 C ATOM 361 OH TYR A 24 10.437 5.293 7.691 1.00 0.00 O ATOM 0 H TYR A 24 12.518 4.720 2.498 1.00 0.00 H new ATOM 0 HA TYR A 24 15.327 5.649 2.002 1.00 0.00 H new ATOM 0 HB2 TYR A 24 14.735 7.209 3.771 1.00 0.00 H new ATOM 0 HB3 TYR A 24 13.392 7.168 2.646 1.00 0.00 H new ATOM 0 HD1 TYR A 24 14.513 5.179 5.667 1.00 0.00 H new ATOM 0 HD2 TYR A 24 11.289 7.142 3.613 1.00 0.00 H new ATOM 0 HE1 TYR A 24 12.984 4.620 7.534 1.00 0.00 H new ATOM 0 HE2 TYR A 24 9.776 6.618 5.506 1.00 0.00 H new ATOM 0 HH TYR A 24 9.753 5.991 7.764 1.00 0.00 H new ATOM 371 N LEU A 25 14.750 3.175 3.789 1.00 0.00 N ATOM 372 CA LEU A 25 15.365 2.219 4.754 1.00 0.00 C ATOM 373 C LEU A 25 15.367 2.817 6.164 1.00 0.00 C ATOM 374 O LEU A 25 16.387 3.262 6.652 1.00 0.00 O ATOM 375 CB LEU A 25 16.796 2.019 4.254 1.00 0.00 C ATOM 376 CG LEU A 25 16.767 1.525 2.808 1.00 0.00 C ATOM 377 CD1 LEU A 25 17.999 2.045 2.064 1.00 0.00 C ATOM 378 CD2 LEU A 25 16.773 -0.005 2.793 1.00 0.00 C ATOM 0 H LEU A 25 13.981 2.800 3.234 1.00 0.00 H new ATOM 0 HA LEU A 25 14.817 1.278 4.810 1.00 0.00 H new ATOM 0 HB2 LEU A 25 17.349 2.956 4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 25 17.316 1.298 4.885 1.00 0.00 H new ATOM 0 HG LEU A 25 15.865 1.892 2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 25 17.977 1.692 1.033 1.00 0.00 H new ATOM 0 HD12 LEU A 25 17.997 3.135 2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 25 18.901 1.679 2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 25 16.752 -0.359 1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 25 17.675 -0.370 3.284 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.896 -0.377 3.322 1.00 0.00 H new HETATM 390 N NH2 A 26 14.255 2.846 6.845 1.00 0.00 N TER 393 NH2 A 26