USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 30 CYS SG : rot -39:sc= 1.14 USER MOD Set 1.2: A 33 CYS SG : rot -176:sc= 0.351 USER MOD Set 1.3: A 38 HIS : no HD1:sc= -0.386 K(o=3.1,f=-1.6) USER MOD Set 1.4: A 43 CYS SG : rot 112:sc= 1.72 USER MOD Set 1.5: A 47 GLN :FLIP amide:sc= 0.25 F(o=2.1,f=3.1) USER MOD Single : A 28 GLN : amide:sc= 1.39 K(o=1.4,f=-9.9!) USER MOD Single : A 32 LYS NZ :NH3+ -147:sc= 0.936 (180deg=0.356) USER MOD Single : A 35 LYS NZ :NH3+ -110:sc= 0.749 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 177:sc= 1.22 (180deg=1.15) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -3.483 4.804 -3.892 1.00 0.00 N ATOM 28 CA ALA A 24 -4.158 5.684 -2.914 1.00 0.00 C ATOM 29 C ALA A 24 -3.788 5.413 -1.427 1.00 0.00 C ATOM 30 O ALA A 24 -4.657 5.054 -0.621 1.00 0.00 O ATOM 31 CB ALA A 24 -5.669 5.656 -3.200 1.00 0.00 C ATOM 0 HA ALA A 24 -3.787 6.699 -3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.186 6.300 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.854 6.013 -4.213 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.039 4.636 -3.101 1.00 0.00 H new ATOM 37 N PRO A 25 -2.498 5.537 -1.049 1.00 0.00 N ATOM 38 CA PRO A 25 -1.960 5.022 0.217 1.00 0.00 C ATOM 39 C PRO A 25 -2.525 5.692 1.480 1.00 0.00 C ATOM 40 O PRO A 25 -2.460 5.106 2.562 1.00 0.00 O ATOM 41 CB PRO A 25 -0.440 5.219 0.114 1.00 0.00 C ATOM 42 CG PRO A 25 -0.295 6.401 -0.840 1.00 0.00 C ATOM 43 CD PRO A 25 -1.432 6.156 -1.829 1.00 0.00 C ATOM 0 HA PRO A 25 -2.252 3.979 0.339 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.003 5.432 1.087 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.054 4.328 -0.273 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.402 7.356 -0.325 1.00 0.00 H new ATOM 0 HG3 PRO A 25 0.678 6.411 -1.332 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -1.767 7.089 -2.281 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.112 5.505 -2.642 1.00 0.00 H new ATOM 51 N ARG A 26 -3.107 6.897 1.366 1.00 0.00 N ATOM 52 CA ARG A 26 -3.628 7.719 2.480 1.00 0.00 C ATOM 53 C ARG A 26 -4.569 6.981 3.443 1.00 0.00 C ATOM 54 O ARG A 26 -4.591 7.319 4.627 1.00 0.00 O ATOM 55 CB ARG A 26 -4.288 8.983 1.884 1.00 0.00 C ATOM 56 CG ARG A 26 -4.953 9.933 2.899 1.00 0.00 C ATOM 57 CD ARG A 26 -3.989 10.463 3.973 1.00 0.00 C ATOM 58 NE ARG A 26 -4.707 11.224 5.014 1.00 0.00 N ATOM 59 CZ ARG A 26 -5.288 10.741 6.101 1.00 0.00 C ATOM 60 NH1 ARG A 26 -5.331 9.466 6.373 1.00 0.00 N ATOM 61 NH2 ARG A 26 -5.853 11.548 6.952 1.00 0.00 N ATOM 0 H ARG A 26 -3.234 7.347 0.460 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.781 7.988 3.110 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.530 9.541 1.335 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.041 8.670 1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.386 10.778 2.363 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.775 9.410 3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.458 9.628 4.431 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.238 11.101 3.507 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.762 12.234 4.881 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.905 8.794 5.735 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.790 9.141 7.224 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.848 12.554 6.782 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.300 11.175 7.789 1.00 0.00 H new ATOM 75 N ARG A 27 -5.309 5.966 2.978 1.00 0.00 N ATOM 76 CA ARG A 27 -6.220 5.148 3.812 1.00 0.00 C ATOM 77 C ARG A 27 -5.534 4.263 4.871 1.00 0.00 C ATOM 78 O ARG A 27 -6.222 3.726 5.740 1.00 0.00 O ATOM 79 CB ARG A 27 -7.213 4.381 2.920 1.00 0.00 C ATOM 80 CG ARG A 27 -6.637 3.227 2.078 1.00 0.00 C ATOM 81 CD ARG A 27 -7.728 2.769 1.093 1.00 0.00 C ATOM 82 NE ARG A 27 -7.369 1.573 0.303 1.00 0.00 N ATOM 83 CZ ARG A 27 -6.585 1.527 -0.759 1.00 0.00 C ATOM 84 NH1 ARG A 27 -5.840 2.522 -1.123 1.00 0.00 N ATOM 85 NH2 ARG A 27 -6.533 0.464 -1.500 1.00 0.00 N ATOM 0 H ARG A 27 -5.296 5.680 1.999 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.781 5.851 4.427 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.001 3.978 3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.684 5.094 2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.749 3.555 1.538 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.332 2.401 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.641 2.561 1.651 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.951 3.588 0.410 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.770 0.687 0.611 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.843 3.386 -0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.250 2.441 -1.951 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.102 -0.350 -1.265 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.923 0.441 -2.317 1.00 0.00 H new ATOM 99 N GLN A 28 -4.202 4.144 4.839 1.00 0.00 N ATOM 100 CA GLN A 28 -3.392 3.444 5.856 1.00 0.00 C ATOM 101 C GLN A 28 -2.004 4.088 6.102 1.00 0.00 C ATOM 102 O GLN A 28 -1.334 3.774 7.087 1.00 0.00 O ATOM 103 CB GLN A 28 -3.229 1.982 5.392 1.00 0.00 C ATOM 104 CG GLN A 28 -2.828 0.990 6.496 1.00 0.00 C ATOM 105 CD GLN A 28 -2.236 -0.287 5.911 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.036 -0.390 5.693 1.00 0.00 O ATOM 107 NE2 GLN A 28 -3.024 -1.307 5.651 1.00 0.00 N ATOM 0 H GLN A 28 -3.638 4.541 4.087 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.913 3.511 6.811 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.169 1.650 4.950 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.477 1.949 4.604 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.102 1.458 7.161 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.701 0.744 7.100 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.026 -1.235 5.828 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.633 -2.170 5.273 1.00 0.00 H new ATOM 116 N GLY A 29 -1.525 4.949 5.195 1.00 0.00 N ATOM 117 CA GLY A 29 -0.098 5.283 5.062 1.00 0.00 C ATOM 118 C GLY A 29 0.754 4.101 4.563 1.00 0.00 C ATOM 119 O GLY A 29 1.976 4.117 4.717 1.00 0.00 O ATOM 0 H GLY A 29 -2.120 5.438 4.527 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.011 6.119 4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.283 5.616 6.028 1.00 0.00 H new ATOM 123 N CYS A 30 0.099 3.065 4.016 1.00 0.00 N ATOM 124 CA CYS A 30 0.613 1.745 3.634 1.00 0.00 C ATOM 125 C CYS A 30 1.570 1.038 4.632 1.00 0.00 C ATOM 126 O CYS A 30 2.270 0.101 4.244 1.00 0.00 O ATOM 127 CB CYS A 30 1.172 1.839 2.203 1.00 0.00 C ATOM 128 SG CYS A 30 -0.177 1.834 1.004 1.00 0.00 S ATOM 0 H CYS A 30 -0.898 3.140 3.812 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.236 1.063 3.670 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.761 2.750 2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.842 1.001 2.011 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.094 0.995 1.386 1.00 0.00 H new ATOM 133 N TRP A 31 1.633 1.440 5.906 1.00 0.00 N ATOM 134 CA TRP A 31 2.652 0.954 6.852 1.00 0.00 C ATOM 135 C TRP A 31 2.592 -0.560 7.161 1.00 0.00 C ATOM 136 O TRP A 31 3.603 -1.145 7.559 1.00 0.00 O ATOM 137 CB TRP A 31 2.607 1.798 8.132 1.00 0.00 C ATOM 138 CG TRP A 31 3.810 1.646 9.015 1.00 0.00 C ATOM 139 CD1 TRP A 31 3.815 1.127 10.264 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.205 1.974 8.714 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.107 1.107 10.755 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.007 1.607 9.838 1.00 0.00 C ATOM 143 CE3 TRP A 31 5.877 2.538 7.605 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.399 1.780 9.858 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.275 2.716 7.614 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.036 2.338 8.735 1.00 0.00 C ATOM 0 H TRP A 31 0.981 2.111 6.313 1.00 0.00 H new ATOM 0 HA TRP A 31 3.614 1.079 6.356 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.503 2.848 7.857 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.717 1.527 8.700 1.00 0.00 H new ATOM 0 HD1 TRP A 31 2.942 0.781 10.797 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.363 0.765 11.681 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.309 2.837 6.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.974 1.489 10.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.766 3.146 6.753 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.107 2.476 8.733 1.00 0.00 H new ATOM 157 N LYS A 32 1.447 -1.214 6.910 1.00 0.00 N ATOM 158 CA LYS A 32 1.254 -2.677 7.000 1.00 0.00 C ATOM 159 C LYS A 32 1.022 -3.330 5.626 1.00 0.00 C ATOM 160 O LYS A 32 1.356 -4.504 5.451 1.00 0.00 O ATOM 161 CB LYS A 32 0.110 -2.959 7.999 1.00 0.00 C ATOM 162 CG LYS A 32 -0.225 -4.448 8.199 1.00 0.00 C ATOM 163 CD LYS A 32 0.900 -5.265 8.865 1.00 0.00 C ATOM 164 CE LYS A 32 0.869 -6.730 8.409 1.00 0.00 C ATOM 165 NZ LYS A 32 1.513 -6.903 7.078 1.00 0.00 N ATOM 0 H LYS A 32 0.597 -0.725 6.628 1.00 0.00 H new ATOM 0 HA LYS A 32 2.170 -3.138 7.370 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.376 -2.529 8.964 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.787 -2.443 7.657 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.126 -4.528 8.808 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.455 -4.890 7.230 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.867 -4.825 8.619 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.795 -5.217 9.949 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.380 -7.352 9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.164 -7.075 8.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.034 -7.665 6.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.440 -6.017 6.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.515 -7.148 7.207 1.00 0.00 H new ATOM 179 N CYS A 33 0.517 -2.572 4.651 1.00 0.00 N ATOM 180 CA CYS A 33 0.453 -2.923 3.232 1.00 0.00 C ATOM 181 C CYS A 33 1.851 -3.237 2.651 1.00 0.00 C ATOM 182 O CYS A 33 2.038 -4.253 1.973 1.00 0.00 O ATOM 183 CB CYS A 33 -0.212 -1.728 2.538 1.00 0.00 C ATOM 184 SG CYS A 33 -0.236 -1.940 0.748 1.00 0.00 S ATOM 0 H CYS A 33 0.122 -1.651 4.840 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.122 -3.835 3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.231 -1.612 2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.324 -0.813 2.791 1.00 0.00 H new ATOM 0 HG CYS A 33 -0.731 -0.875 0.191 1.00 0.00 H new ATOM 189 N GLY A 34 2.845 -2.399 2.967 1.00 0.00 N ATOM 190 CA GLY A 34 4.256 -2.636 2.647 1.00 0.00 C ATOM 191 C GLY A 34 5.132 -1.396 2.431 1.00 0.00 C ATOM 192 O GLY A 34 6.185 -1.531 1.813 1.00 0.00 O ATOM 0 H GLY A 34 2.687 -1.521 3.462 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.693 -3.225 3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.302 -3.246 1.745 1.00 0.00 H new ATOM 196 N LYS A 35 4.748 -0.193 2.887 1.00 0.00 N ATOM 197 CA LYS A 35 5.461 1.088 2.644 1.00 0.00 C ATOM 198 C LYS A 35 6.956 1.092 3.007 1.00 0.00 C ATOM 199 O LYS A 35 7.711 1.914 2.486 1.00 0.00 O ATOM 200 CB LYS A 35 4.694 2.228 3.343 1.00 0.00 C ATOM 201 CG LYS A 35 5.171 3.640 2.956 1.00 0.00 C ATOM 202 CD LYS A 35 6.113 4.266 3.999 1.00 0.00 C ATOM 203 CE LYS A 35 6.963 5.386 3.385 1.00 0.00 C ATOM 204 NZ LYS A 35 8.127 4.842 2.633 1.00 0.00 N ATOM 0 H LYS A 35 3.908 -0.073 3.453 1.00 0.00 H new ATOM 0 HA LYS A 35 5.468 1.240 1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.634 2.137 3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.790 2.107 4.422 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.683 3.593 1.995 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.303 4.287 2.824 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.527 4.664 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.765 3.496 4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.346 5.987 2.717 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.317 6.049 4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.005 5.060 3.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.028 3.811 2.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.163 5.275 1.688 1.00 0.00 H new ATOM 218 N THR A 36 7.398 0.156 3.843 1.00 0.00 N ATOM 219 CA THR A 36 8.813 -0.151 4.120 1.00 0.00 C ATOM 220 C THR A 36 9.642 -0.519 2.873 1.00 0.00 C ATOM 221 O THR A 36 10.869 -0.395 2.911 1.00 0.00 O ATOM 222 CB THR A 36 8.914 -1.289 5.151 1.00 0.00 C ATOM 223 OG1 THR A 36 8.163 -2.404 4.713 1.00 0.00 O ATOM 224 CG2 THR A 36 8.361 -0.874 6.517 1.00 0.00 C ATOM 0 H THR A 36 6.759 -0.438 4.372 1.00 0.00 H new ATOM 0 HA THR A 36 9.241 0.772 4.512 1.00 0.00 H new ATOM 0 HB THR A 36 9.972 -1.534 5.248 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.233 -3.125 5.373 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.452 -1.707 7.215 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.926 -0.021 6.894 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.311 -0.598 6.416 1.00 0.00 H new ATOM 232 N GLY A 37 9.012 -0.919 1.756 1.00 0.00 N ATOM 233 CA GLY A 37 9.699 -1.161 0.474 1.00 0.00 C ATOM 234 C GLY A 37 8.836 -1.467 -0.768 1.00 0.00 C ATOM 235 O GLY A 37 9.400 -1.643 -1.850 1.00 0.00 O ATOM 0 H GLY A 37 8.006 -1.085 1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.306 -0.283 0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.386 -1.995 0.616 1.00 0.00 H new ATOM 239 N HIS A 38 7.503 -1.555 -0.657 1.00 0.00 N ATOM 240 CA HIS A 38 6.598 -1.869 -1.776 1.00 0.00 C ATOM 241 C HIS A 38 6.488 -0.748 -2.830 1.00 0.00 C ATOM 242 O HIS A 38 6.947 0.380 -2.622 1.00 0.00 O ATOM 243 CB HIS A 38 5.208 -2.289 -1.242 1.00 0.00 C ATOM 244 CG HIS A 38 4.218 -1.195 -0.876 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.422 0.170 -0.847 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.896 -1.396 -0.580 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.253 0.768 -0.556 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.284 -0.149 -0.380 1.00 0.00 N ATOM 0 H HIS A 38 7.014 -1.408 0.226 1.00 0.00 H new ATOM 0 HA HIS A 38 7.045 -2.710 -2.306 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.740 -2.923 -1.995 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.364 -2.906 -0.357 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.405 -2.356 -0.512 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.112 1.836 -0.475 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.306 0.026 -0.149 1.00 0.00 H new ATOM 256 N VAL A 39 5.775 -1.037 -3.923 1.00 0.00 N ATOM 257 CA VAL A 39 5.438 -0.095 -5.005 1.00 0.00 C ATOM 258 C VAL A 39 3.914 0.057 -5.072 1.00 0.00 C ATOM 259 O VAL A 39 3.178 -0.900 -4.822 1.00 0.00 O ATOM 260 CB VAL A 39 6.024 -0.592 -6.348 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.784 0.397 -7.498 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.541 -0.812 -6.256 1.00 0.00 C ATOM 0 H VAL A 39 5.400 -1.971 -4.089 1.00 0.00 H new ATOM 0 HA VAL A 39 5.877 0.882 -4.804 1.00 0.00 H new ATOM 0 HB VAL A 39 5.507 -1.530 -6.552 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.215 -0.001 -8.416 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.713 0.544 -7.634 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.254 1.352 -7.261 1.00 0.00 H new ATOM 0 HG21 VAL A 39 7.917 -1.161 -7.218 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.030 0.127 -5.994 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.755 -1.558 -5.491 1.00 0.00 H new ATOM 272 N MET A 40 3.414 1.243 -5.432 1.00 0.00 N ATOM 273 CA MET A 40 1.973 1.566 -5.432 1.00 0.00 C ATOM 274 C MET A 40 1.115 0.730 -6.402 1.00 0.00 C ATOM 275 O MET A 40 -0.107 0.703 -6.251 1.00 0.00 O ATOM 276 CB MET A 40 1.772 3.072 -5.680 1.00 0.00 C ATOM 277 CG MET A 40 2.389 3.936 -4.570 1.00 0.00 C ATOM 278 SD MET A 40 1.714 3.645 -2.908 1.00 0.00 S ATOM 279 CE MET A 40 2.892 4.623 -1.935 1.00 0.00 C ATOM 0 H MET A 40 4.001 2.020 -5.736 1.00 0.00 H new ATOM 0 HA MET A 40 1.611 1.294 -4.441 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.218 3.342 -6.637 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.706 3.286 -5.753 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.464 3.757 -4.546 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.246 4.986 -4.825 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.631 4.561 -0.878 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.899 4.233 -2.084 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.855 5.664 -2.257 1.00 0.00 H new ATOM 289 N ALA A 41 1.733 0.011 -7.348 1.00 0.00 N ATOM 290 CA ALA A 41 1.092 -0.971 -8.233 1.00 0.00 C ATOM 291 C ALA A 41 1.099 -2.423 -7.686 1.00 0.00 C ATOM 292 O ALA A 41 0.370 -3.274 -8.201 1.00 0.00 O ATOM 293 CB ALA A 41 1.793 -0.894 -9.595 1.00 0.00 C ATOM 0 H ALA A 41 2.733 0.101 -7.525 1.00 0.00 H new ATOM 0 HA ALA A 41 0.035 -0.715 -8.312 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.340 -1.612 -10.278 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.687 0.111 -10.003 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.851 -1.126 -9.473 1.00 0.00 H new ATOM 299 N LYS A 42 1.878 -2.708 -6.628 1.00 0.00 N ATOM 300 CA LYS A 42 1.875 -3.971 -5.853 1.00 0.00 C ATOM 301 C LYS A 42 0.984 -3.864 -4.606 1.00 0.00 C ATOM 302 O LYS A 42 0.302 -4.820 -4.247 1.00 0.00 O ATOM 303 CB LYS A 42 3.332 -4.312 -5.484 1.00 0.00 C ATOM 304 CG LYS A 42 3.547 -5.649 -4.752 1.00 0.00 C ATOM 305 CD LYS A 42 3.057 -6.872 -5.543 1.00 0.00 C ATOM 306 CE LYS A 42 3.675 -8.147 -4.954 1.00 0.00 C ATOM 307 NZ LYS A 42 3.153 -9.373 -5.608 1.00 0.00 N ATOM 0 H LYS A 42 2.559 -2.038 -6.270 1.00 0.00 H new ATOM 0 HA LYS A 42 1.454 -4.774 -6.458 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.925 -4.322 -6.399 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.725 -3.511 -4.858 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.609 -5.768 -4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.029 -5.616 -3.794 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.969 -6.931 -5.504 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.333 -6.773 -6.593 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.759 -8.110 -5.067 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.467 -8.190 -3.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.634 -10.207 -5.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.130 -9.450 -5.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.329 -9.322 -6.632 1.00 0.00 H new ATOM 321 N CYS A 43 0.905 -2.664 -4.031 1.00 0.00 N ATOM 322 CA CYS A 43 -0.034 -2.215 -3.001 1.00 0.00 C ATOM 323 C CYS A 43 -1.504 -2.728 -3.123 1.00 0.00 C ATOM 324 O CYS A 43 -2.056 -3.167 -2.107 1.00 0.00 O ATOM 325 CB CYS A 43 0.098 -0.683 -3.014 1.00 0.00 C ATOM 326 SG CYS A 43 -1.060 0.133 -1.898 1.00 0.00 S ATOM 0 H CYS A 43 1.549 -1.919 -4.295 1.00 0.00 H new ATOM 0 HA CYS A 43 0.227 -2.655 -2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.116 -0.409 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.065 -0.318 -4.028 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.406 0.671 -0.911 1.00 0.00 H new ATOM 331 N PRO A 44 -2.159 -2.755 -4.313 1.00 0.00 N ATOM 332 CA PRO A 44 -3.541 -3.237 -4.458 1.00 0.00 C ATOM 333 C PRO A 44 -3.772 -4.673 -3.957 1.00 0.00 C ATOM 334 O PRO A 44 -4.872 -5.004 -3.520 1.00 0.00 O ATOM 335 CB PRO A 44 -3.880 -3.128 -5.950 1.00 0.00 C ATOM 336 CG PRO A 44 -2.896 -2.089 -6.477 1.00 0.00 C ATOM 337 CD PRO A 44 -1.666 -2.341 -5.617 1.00 0.00 C ATOM 0 HA PRO A 44 -4.191 -2.626 -3.831 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.760 -4.085 -6.458 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.912 -2.814 -6.103 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.686 -2.229 -7.537 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.274 -1.074 -6.358 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.035 -3.113 -6.057 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.058 -1.440 -5.535 1.00 0.00 H new ATOM 345 N GLU A 45 -2.732 -5.514 -3.960 1.00 0.00 N ATOM 346 CA GLU A 45 -2.741 -6.892 -3.443 1.00 0.00 C ATOM 347 C GLU A 45 -3.096 -6.988 -1.942 1.00 0.00 C ATOM 348 O GLU A 45 -3.588 -8.026 -1.491 1.00 0.00 O ATOM 349 CB GLU A 45 -1.344 -7.474 -3.715 1.00 0.00 C ATOM 350 CG GLU A 45 -1.140 -8.954 -3.384 1.00 0.00 C ATOM 351 CD GLU A 45 0.313 -9.337 -3.696 1.00 0.00 C ATOM 352 OE1 GLU A 45 0.576 -9.974 -4.744 1.00 0.00 O ATOM 353 OE2 GLU A 45 1.219 -8.951 -2.918 1.00 0.00 O ATOM 0 H GLU A 45 -1.823 -5.245 -4.337 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.523 -7.458 -3.949 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.113 -7.326 -4.770 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.617 -6.895 -3.146 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.361 -9.139 -2.333 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.826 -9.569 -3.967 1.00 0.00 H new ATOM 360 N ARG A 46 -2.885 -5.908 -1.173 1.00 0.00 N ATOM 361 CA ARG A 46 -3.054 -5.865 0.294 1.00 0.00 C ATOM 362 C ARG A 46 -4.202 -4.959 0.760 1.00 0.00 C ATOM 363 O ARG A 46 -4.574 -5.013 1.933 1.00 0.00 O ATOM 364 CB ARG A 46 -1.735 -5.437 0.971 1.00 0.00 C ATOM 365 CG ARG A 46 -0.512 -6.299 0.609 1.00 0.00 C ATOM 366 CD ARG A 46 0.307 -5.727 -0.559 1.00 0.00 C ATOM 367 NE ARG A 46 1.269 -6.724 -1.064 1.00 0.00 N ATOM 368 CZ ARG A 46 2.483 -6.983 -0.627 1.00 0.00 C ATOM 369 NH1 ARG A 46 3.066 -6.311 0.324 1.00 0.00 N ATOM 370 NH2 ARG A 46 3.123 -7.973 -1.170 1.00 0.00 N ATOM 0 H ARG A 46 -2.584 -5.015 -1.562 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.321 -6.877 0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.524 -4.402 0.702 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.873 -5.463 2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.131 -6.392 1.484 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.847 -7.304 0.352 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.363 -5.422 -1.363 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.840 -4.834 -0.232 1.00 0.00 H new ATOM 0 HE ARG A 46 0.952 -7.286 -1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.579 -5.536 0.773 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.010 -6.560 0.620 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.683 -8.520 -1.910 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.066 -8.204 -0.857 1.00 0.00 H new ATOM 384 N GLN A 47 -4.770 -4.147 -0.138 1.00 0.00 N ATOM 385 CA GLN A 47 -5.784 -3.126 0.182 1.00 0.00 C ATOM 386 C GLN A 47 -6.929 -3.018 -0.851 1.00 0.00 C ATOM 387 O GLN A 47 -7.706 -2.060 -0.805 1.00 0.00 O ATOM 388 CB GLN A 47 -5.099 -1.758 0.353 1.00 0.00 C ATOM 389 CG GLN A 47 -3.989 -1.705 1.406 1.00 0.00 C ATOM 390 CD GLN A 47 -3.552 -0.265 1.648 1.00 0.00 C ATOM 391 OE1 GLN A 47 -2.947 0.384 0.680 1.00 0.00 O flip ATOM 392 NE2 GLN A 47 -3.781 0.314 2.699 1.00 0.00 N flip ATOM 0 H GLN A 47 -4.535 -4.179 -1.130 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.255 -3.445 1.112 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -4.680 -1.458 -0.607 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.858 -1.021 0.613 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.342 -2.146 2.338 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.137 -2.299 1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.250 -0.177 3.460 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.503 1.288 2.816 1.00 0.00 H new ATOM 401 N ALA A 48 -7.031 -3.964 -1.794 1.00 0.00 N ATOM 402 CA ALA A 48 -8.053 -4.041 -2.849 1.00 0.00 C ATOM 403 C ALA A 48 -8.270 -2.741 -3.672 1.00 0.00 C ATOM 404 O ALA A 48 -9.385 -2.462 -4.127 1.00 0.00 O ATOM 405 CB ALA A 48 -9.339 -4.619 -2.234 1.00 0.00 C ATOM 0 H ALA A 48 -6.368 -4.738 -1.845 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.684 -4.716 -3.621 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -10.111 -4.685 -3.000 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -9.137 -5.613 -1.836 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -9.681 -3.969 -1.429 1.00 0.00 H new ATOM 411 N GLY A 49 -7.214 -1.936 -3.861 1.00 0.00 N ATOM 412 CA GLY A 49 -7.257 -0.648 -4.577 1.00 0.00 C ATOM 413 C GLY A 49 -5.883 -0.073 -4.877 1.00 0.00 C ATOM 414 O GLY A 49 -5.147 0.253 -3.920 1.00 0.00 O ATOM 415 OXT GLY A 49 -5.561 0.049 -6.074 1.00 0.00 O ATOM 0 H GLY A 49 -6.283 -2.166 -3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.799 -0.780 -5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.820 0.071 -3.982 1.00 0.00 H new