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 -88:sc= 0.475 USER MOD Set 1.2: A 33 CYS SG : rot 107:sc= 0.986 USER MOD Set 1.3: A 38 HIS : no HD1:sc= -0.466 K(o=2.7,f=-1.3) USER MOD Set 1.4: A 43 CYS SG : rot 41:sc= 1.29 USER MOD Set 1.5: A 47 GLN : amide:sc= 0.369 K(o=2.7,f=2.1) USER MOD Set 2.1: A 28 GLN : amide:sc= 1.46 K(o=3.6,f=-5.7) USER MOD Set 2.2: A 32 LYS NZ :NH3+ -160:sc= 2.1 (180deg=0.553) USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 2.1 (180deg=2.06) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl -176:sc= 0 (180deg=-0.0207) USER MOD Single : A 42 LYS NZ :NH3+ 175:sc= 1.23 (180deg=1.15) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -8.578 2.940 2.624 1.00 0.00 N ATOM 28 CA ALA A 24 -8.271 4.202 3.330 1.00 0.00 C ATOM 29 C ALA A 24 -6.825 4.334 3.888 1.00 0.00 C ATOM 30 O ALA A 24 -6.611 4.156 5.092 1.00 0.00 O ATOM 31 CB ALA A 24 -9.335 4.390 4.423 1.00 0.00 C ATOM 0 HA ALA A 24 -8.308 5.005 2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.139 5.315 4.966 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.323 4.441 3.965 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.299 3.548 5.115 1.00 0.00 H new ATOM 37 N PRO A 25 -5.802 4.592 3.048 1.00 0.00 N ATOM 38 CA PRO A 25 -4.399 4.572 3.484 1.00 0.00 C ATOM 39 C PRO A 25 -4.050 5.664 4.511 1.00 0.00 C ATOM 40 O PRO A 25 -3.094 5.499 5.269 1.00 0.00 O ATOM 41 CB PRO A 25 -3.567 4.677 2.201 1.00 0.00 C ATOM 42 CG PRO A 25 -4.508 5.355 1.206 1.00 0.00 C ATOM 43 CD PRO A 25 -5.887 4.838 1.615 1.00 0.00 C ATOM 0 HA PRO A 25 -4.184 3.651 4.027 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.662 5.264 2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.252 3.695 1.848 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.450 6.441 1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.267 5.086 0.178 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.663 5.569 1.388 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -6.140 3.926 1.075 1.00 0.00 H new ATOM 51 N ARG A 26 -4.848 6.739 4.615 1.00 0.00 N ATOM 52 CA ARG A 26 -4.692 7.838 5.593 1.00 0.00 C ATOM 53 C ARG A 26 -4.580 7.370 7.054 1.00 0.00 C ATOM 54 O ARG A 26 -3.825 7.976 7.814 1.00 0.00 O ATOM 55 CB ARG A 26 -5.858 8.827 5.391 1.00 0.00 C ATOM 56 CG ARG A 26 -5.884 10.082 6.287 1.00 0.00 C ATOM 57 CD ARG A 26 -4.702 11.048 6.104 1.00 0.00 C ATOM 58 NE ARG A 26 -3.509 10.628 6.864 1.00 0.00 N ATOM 59 CZ ARG A 26 -2.383 11.296 7.021 1.00 0.00 C ATOM 60 NH1 ARG A 26 -2.183 12.465 6.480 1.00 0.00 N ATOM 61 NH2 ARG A 26 -1.424 10.787 7.740 1.00 0.00 N ATOM 0 H ARG A 26 -5.650 6.876 4.000 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.738 8.329 5.402 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.846 9.155 4.352 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.791 8.284 5.543 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.809 10.626 6.095 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.913 9.763 7.329 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.450 11.114 5.045 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.000 12.047 6.423 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.561 9.717 7.320 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.912 12.895 5.911 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.297 12.950 6.626 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.545 9.875 8.179 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.552 11.301 7.864 1.00 0.00 H new ATOM 75 N ARG A 27 -5.268 6.286 7.442 1.00 0.00 N ATOM 76 CA ARG A 27 -5.224 5.712 8.810 1.00 0.00 C ATOM 77 C ARG A 27 -4.141 4.640 9.023 1.00 0.00 C ATOM 78 O ARG A 27 -4.069 4.055 10.104 1.00 0.00 O ATOM 79 CB ARG A 27 -6.638 5.284 9.273 1.00 0.00 C ATOM 80 CG ARG A 27 -7.401 4.246 8.427 1.00 0.00 C ATOM 81 CD ARG A 27 -6.901 2.793 8.536 1.00 0.00 C ATOM 82 NE ARG A 27 -6.607 2.202 7.215 1.00 0.00 N ATOM 83 CZ ARG A 27 -6.397 0.925 6.948 1.00 0.00 C ATOM 84 NH1 ARG A 27 -6.445 -0.015 7.844 1.00 0.00 N ATOM 85 NH2 ARG A 27 -6.120 0.534 5.746 1.00 0.00 N ATOM 0 H ARG A 27 -5.882 5.771 6.811 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.897 6.514 9.472 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.551 4.889 10.285 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.254 6.181 9.333 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.452 4.271 8.716 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.351 4.550 7.381 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.002 2.765 9.152 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.654 2.189 9.043 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.561 2.847 6.426 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.654 0.216 8.815 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.274 -0.984 7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.061 1.215 4.989 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.960 -0.455 5.556 1.00 0.00 H new ATOM 99 N GLN A 28 -3.298 4.383 8.018 1.00 0.00 N ATOM 100 CA GLN A 28 -2.319 3.284 8.007 1.00 0.00 C ATOM 101 C GLN A 28 -0.920 3.680 7.498 1.00 0.00 C ATOM 102 O GLN A 28 0.051 2.989 7.813 1.00 0.00 O ATOM 103 CB GLN A 28 -2.932 2.150 7.159 1.00 0.00 C ATOM 104 CG GLN A 28 -2.110 0.858 7.034 1.00 0.00 C ATOM 105 CD GLN A 28 -1.874 0.168 8.373 1.00 0.00 C ATOM 106 OE1 GLN A 28 -2.611 -0.722 8.775 1.00 0.00 O ATOM 107 NE2 GLN A 28 -0.825 0.515 9.086 1.00 0.00 N ATOM 0 H GLN A 28 -3.274 4.945 7.167 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.137 2.968 9.034 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.903 1.895 7.583 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.114 2.536 6.156 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.625 0.170 6.363 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.148 1.089 6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.207 1.256 8.756 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -0.630 0.043 9.969 1.00 0.00 H new ATOM 116 N GLY A 29 -0.791 4.752 6.707 1.00 0.00 N ATOM 117 CA GLY A 29 0.455 5.154 6.034 1.00 0.00 C ATOM 118 C GLY A 29 1.092 4.040 5.191 1.00 0.00 C ATOM 119 O GLY A 29 2.320 3.977 5.099 1.00 0.00 O ATOM 0 H GLY A 29 -1.569 5.382 6.511 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.250 6.010 5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.173 5.484 6.785 1.00 0.00 H new ATOM 123 N CYS A 30 0.268 3.123 4.664 1.00 0.00 N ATOM 124 CA CYS A 30 0.628 1.819 4.090 1.00 0.00 C ATOM 125 C CYS A 30 1.647 0.974 4.900 1.00 0.00 C ATOM 126 O CYS A 30 2.249 0.055 4.347 1.00 0.00 O ATOM 127 CB CYS A 30 1.019 2.016 2.609 1.00 0.00 C ATOM 128 SG CYS A 30 -0.437 1.921 1.532 1.00 0.00 S ATOM 0 H CYS A 30 -0.738 3.285 4.625 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.260 1.190 4.152 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.506 2.983 2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.742 1.255 2.316 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.638 0.685 1.182 1.00 0.00 H new ATOM 133 N TRP A 31 1.865 1.225 6.197 1.00 0.00 N ATOM 134 CA TRP A 31 2.920 0.535 6.962 1.00 0.00 C ATOM 135 C TRP A 31 2.711 -0.989 7.069 1.00 0.00 C ATOM 136 O TRP A 31 3.667 -1.756 6.940 1.00 0.00 O ATOM 137 CB TRP A 31 3.096 1.186 8.345 1.00 0.00 C ATOM 138 CG TRP A 31 4.511 1.569 8.656 1.00 0.00 C ATOM 139 CD1 TRP A 31 5.568 0.725 8.679 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.054 2.896 8.946 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.724 1.434 8.943 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.469 2.780 9.097 1.00 0.00 C ATOM 143 CE3 TRP A 31 4.496 4.188 9.084 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.291 3.888 9.348 1.00 0.00 C ATOM 145 CZ3 TRP A 31 5.314 5.307 9.341 1.00 0.00 C ATOM 146 CH2 TRP A 31 6.708 5.161 9.466 1.00 0.00 C ATOM 0 H TRP A 31 1.327 1.900 6.741 1.00 0.00 H new ATOM 0 HA TRP A 31 3.845 0.657 6.398 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.468 2.075 8.401 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.740 0.496 9.110 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.516 -0.341 8.516 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.651 1.014 9.015 1.00 0.00 H new ATOM 0 HE3 TRP A 31 3.428 4.319 8.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.359 3.764 9.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 4.867 6.285 9.443 1.00 0.00 H new ATOM 0 HH2 TRP A 31 7.328 6.025 9.652 1.00 0.00 H new ATOM 157 N LYS A 32 1.454 -1.430 7.237 1.00 0.00 N ATOM 158 CA LYS A 32 1.038 -2.848 7.190 1.00 0.00 C ATOM 159 C LYS A 32 0.951 -3.400 5.756 1.00 0.00 C ATOM 160 O LYS A 32 1.281 -4.562 5.519 1.00 0.00 O ATOM 161 CB LYS A 32 -0.319 -2.965 7.907 1.00 0.00 C ATOM 162 CG LYS A 32 -0.785 -4.415 8.129 1.00 0.00 C ATOM 163 CD LYS A 32 -2.055 -4.519 8.995 1.00 0.00 C ATOM 164 CE LYS A 32 -3.394 -4.419 8.241 1.00 0.00 C ATOM 165 NZ LYS A 32 -3.616 -3.098 7.603 1.00 0.00 N ATOM 0 H LYS A 32 0.675 -0.796 7.414 1.00 0.00 H new ATOM 0 HA LYS A 32 1.795 -3.452 7.690 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.253 -2.463 8.872 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.073 -2.437 7.324 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.973 -4.881 7.162 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.018 -4.979 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.031 -5.469 9.528 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.024 -3.731 9.747 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.430 -5.194 7.475 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.209 -4.620 8.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.631 -2.970 7.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.285 -2.345 8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.088 -3.052 6.708 1.00 0.00 H new ATOM 179 N CYS A 33 0.520 -2.557 4.812 1.00 0.00 N ATOM 180 CA CYS A 33 0.398 -2.855 3.382 1.00 0.00 C ATOM 181 C CYS A 33 1.763 -3.203 2.746 1.00 0.00 C ATOM 182 O CYS A 33 1.896 -4.209 2.044 1.00 0.00 O ATOM 183 CB CYS A 33 -0.262 -1.618 2.751 1.00 0.00 C ATOM 184 SG CYS A 33 -0.398 -1.769 0.959 1.00 0.00 S ATOM 0 H CYS A 33 0.233 -1.604 5.035 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.211 -3.742 3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.254 -1.477 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.320 -0.730 2.997 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.638 -1.983 0.634 1.00 0.00 H new ATOM 189 N GLY A 34 2.794 -2.407 3.046 1.00 0.00 N ATOM 190 CA GLY A 34 4.183 -2.665 2.658 1.00 0.00 C ATOM 191 C GLY A 34 5.061 -1.431 2.415 1.00 0.00 C ATOM 192 O GLY A 34 6.086 -1.572 1.754 1.00 0.00 O ATOM 0 H GLY A 34 2.682 -1.544 3.579 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.649 -3.269 3.437 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.178 -3.266 1.749 1.00 0.00 H new ATOM 196 N LYS A 35 4.697 -0.230 2.893 1.00 0.00 N ATOM 197 CA LYS A 35 5.401 1.056 2.641 1.00 0.00 C ATOM 198 C LYS A 35 6.921 1.020 2.857 1.00 0.00 C ATOM 199 O LYS A 35 7.654 1.751 2.194 1.00 0.00 O ATOM 200 CB LYS A 35 4.719 2.159 3.474 1.00 0.00 C ATOM 201 CG LYS A 35 5.212 3.595 3.212 1.00 0.00 C ATOM 202 CD LYS A 35 6.337 4.104 4.137 1.00 0.00 C ATOM 203 CE LYS A 35 6.005 4.101 5.637 1.00 0.00 C ATOM 204 NZ LYS A 35 4.852 4.978 5.961 1.00 0.00 N ATOM 0 H LYS A 35 3.876 -0.114 3.488 1.00 0.00 H new ATOM 0 HA LYS A 35 5.308 1.272 1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.646 2.122 3.283 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.863 1.932 4.530 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.561 3.655 2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.362 4.271 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.223 3.489 3.976 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.596 5.121 3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.785 3.082 5.956 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.878 4.430 6.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.719 5.010 6.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.035 5.938 5.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.993 4.601 5.513 1.00 0.00 H new ATOM 218 N THR A 36 7.399 0.129 3.726 1.00 0.00 N ATOM 219 CA THR A 36 8.823 -0.191 3.943 1.00 0.00 C ATOM 220 C THR A 36 9.593 -0.619 2.678 1.00 0.00 C ATOM 221 O THR A 36 10.825 -0.546 2.674 1.00 0.00 O ATOM 222 CB THR A 36 8.959 -1.282 5.019 1.00 0.00 C ATOM 223 OG1 THR A 36 8.186 -2.410 4.661 1.00 0.00 O ATOM 224 CG2 THR A 36 8.456 -0.802 6.385 1.00 0.00 C ATOM 0 H THR A 36 6.783 -0.417 4.328 1.00 0.00 H new ATOM 0 HA THR A 36 9.281 0.743 4.268 1.00 0.00 H new ATOM 0 HB THR A 36 10.019 -1.529 5.087 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.278 -3.102 5.349 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.570 -1.602 7.116 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.036 0.065 6.702 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.404 -0.527 6.309 1.00 0.00 H new ATOM 232 N GLY A 37 8.912 -1.015 1.591 1.00 0.00 N ATOM 233 CA GLY A 37 9.539 -1.291 0.286 1.00 0.00 C ATOM 234 C GLY A 37 8.615 -1.468 -0.936 1.00 0.00 C ATOM 235 O GLY A 37 9.128 -1.609 -2.049 1.00 0.00 O ATOM 0 H GLY A 37 7.902 -1.154 1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.229 -0.476 0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.137 -2.197 0.387 1.00 0.00 H new ATOM 239 N HIS A 38 7.285 -1.483 -0.780 1.00 0.00 N ATOM 240 CA HIS A 38 6.327 -1.690 -1.879 1.00 0.00 C ATOM 241 C HIS A 38 6.232 -0.505 -2.863 1.00 0.00 C ATOM 242 O HIS A 38 6.710 0.600 -2.592 1.00 0.00 O ATOM 243 CB HIS A 38 4.941 -2.090 -1.321 1.00 0.00 C ATOM 244 CG HIS A 38 4.035 -0.992 -0.795 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.261 0.370 -0.778 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.771 -1.183 -0.306 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.161 0.976 -0.301 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.217 0.067 0.008 1.00 0.00 N ATOM 0 H HIS A 38 6.835 -1.350 0.126 1.00 0.00 H new ATOM 0 HA HIS A 38 6.717 -2.515 -2.475 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.403 -2.615 -2.110 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.101 -2.805 -0.514 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.281 -2.138 -0.182 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.049 2.044 -0.182 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.290 0.250 0.392 1.00 0.00 H new ATOM 256 N VAL A 39 5.523 -0.722 -3.975 1.00 0.00 N ATOM 257 CA VAL A 39 5.270 0.246 -5.060 1.00 0.00 C ATOM 258 C VAL A 39 3.771 0.222 -5.402 1.00 0.00 C ATOM 259 O VAL A 39 3.088 -0.763 -5.120 1.00 0.00 O ATOM 260 CB VAL A 39 6.154 -0.101 -6.288 1.00 0.00 C ATOM 261 CG1 VAL A 39 6.030 0.909 -7.439 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.644 -0.158 -5.920 1.00 0.00 C ATOM 0 H VAL A 39 5.084 -1.625 -4.157 1.00 0.00 H new ATOM 0 HA VAL A 39 5.534 1.256 -4.746 1.00 0.00 H new ATOM 0 HB VAL A 39 5.785 -1.074 -6.613 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.675 0.603 -8.263 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.996 0.945 -7.782 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.331 1.897 -7.090 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.229 -0.404 -6.807 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.961 0.811 -5.533 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.802 -0.922 -5.158 1.00 0.00 H new ATOM 272 N MET A 40 3.236 1.271 -6.037 1.00 0.00 N ATOM 273 CA MET A 40 1.819 1.359 -6.449 1.00 0.00 C ATOM 274 C MET A 40 1.352 0.241 -7.409 1.00 0.00 C ATOM 275 O MET A 40 0.152 0.004 -7.538 1.00 0.00 O ATOM 276 CB MET A 40 1.534 2.739 -7.065 1.00 0.00 C ATOM 277 CG MET A 40 1.720 3.878 -6.051 1.00 0.00 C ATOM 278 SD MET A 40 1.190 5.516 -6.628 1.00 0.00 S ATOM 279 CE MET A 40 2.398 5.824 -7.947 1.00 0.00 C ATOM 0 H MET A 40 3.778 2.098 -6.286 1.00 0.00 H new ATOM 0 HA MET A 40 1.240 1.218 -5.536 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.198 2.900 -7.915 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.514 2.760 -7.449 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.165 3.632 -5.145 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.773 3.930 -5.775 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.248 6.825 -8.352 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.407 5.744 -7.542 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.266 5.088 -8.740 1.00 0.00 H new ATOM 289 N ALA A 41 2.278 -0.486 -8.046 1.00 0.00 N ATOM 290 CA ALA A 41 2.008 -1.705 -8.821 1.00 0.00 C ATOM 291 C ALA A 41 1.763 -2.971 -7.958 1.00 0.00 C ATOM 292 O ALA A 41 1.404 -4.023 -8.497 1.00 0.00 O ATOM 293 CB ALA A 41 3.195 -1.914 -9.771 1.00 0.00 C ATOM 0 H ALA A 41 3.267 -0.235 -8.037 1.00 0.00 H new ATOM 0 HA ALA A 41 1.074 -1.562 -9.364 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.031 -2.813 -10.366 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.287 -1.053 -10.433 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.111 -2.025 -9.190 1.00 0.00 H new ATOM 299 N LYS A 42 1.961 -2.888 -6.633 1.00 0.00 N ATOM 300 CA LYS A 42 1.975 -4.015 -5.676 1.00 0.00 C ATOM 301 C LYS A 42 1.104 -3.762 -4.433 1.00 0.00 C ATOM 302 O LYS A 42 0.443 -4.678 -3.943 1.00 0.00 O ATOM 303 CB LYS A 42 3.450 -4.272 -5.300 1.00 0.00 C ATOM 304 CG LYS A 42 3.745 -5.650 -4.691 1.00 0.00 C ATOM 305 CD LYS A 42 3.568 -6.788 -5.710 1.00 0.00 C ATOM 306 CE LYS A 42 4.051 -8.118 -5.120 1.00 0.00 C ATOM 307 NZ LYS A 42 3.549 -9.271 -5.907 1.00 0.00 N ATOM 0 H LYS A 42 2.124 -1.992 -6.174 1.00 0.00 H new ATOM 0 HA LYS A 42 1.535 -4.895 -6.144 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.061 -4.151 -6.194 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.765 -3.506 -4.592 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.765 -5.664 -4.307 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.083 -5.819 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.519 -6.869 -5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.128 -6.562 -6.618 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.141 -8.135 -5.100 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.712 -8.205 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.960 -10.151 -5.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.512 -9.316 -5.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.822 -9.156 -6.904 1.00 0.00 H new ATOM 321 N CYS A 43 1.022 -2.503 -3.995 1.00 0.00 N ATOM 322 CA CYS A 43 0.096 -1.977 -2.987 1.00 0.00 C ATOM 323 C CYS A 43 -1.393 -2.420 -3.154 1.00 0.00 C ATOM 324 O CYS A 43 -2.026 -2.750 -2.142 1.00 0.00 O ATOM 325 CB CYS A 43 0.311 -0.450 -2.997 1.00 0.00 C ATOM 326 SG CYS A 43 -0.687 0.403 -1.754 1.00 0.00 S ATOM 0 H CYS A 43 1.640 -1.777 -4.358 1.00 0.00 H new ATOM 0 HA CYS A 43 0.319 -2.402 -2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.365 -0.234 -2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.066 -0.059 -3.985 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.690 -0.287 -0.652 1.00 0.00 H new ATOM 331 N PRO A 44 -1.973 -2.515 -4.376 1.00 0.00 N ATOM 332 CA PRO A 44 -3.333 -3.025 -4.601 1.00 0.00 C ATOM 333 C PRO A 44 -3.645 -4.421 -4.032 1.00 0.00 C ATOM 334 O PRO A 44 -4.801 -4.702 -3.715 1.00 0.00 O ATOM 335 CB PRO A 44 -3.539 -3.010 -6.118 1.00 0.00 C ATOM 336 CG PRO A 44 -2.652 -1.857 -6.570 1.00 0.00 C ATOM 337 CD PRO A 44 -1.457 -1.986 -5.632 1.00 0.00 C ATOM 0 HA PRO A 44 -4.021 -2.381 -4.053 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.240 -3.953 -6.576 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.583 -2.844 -6.382 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.361 -1.953 -7.616 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.151 -0.894 -6.465 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.703 -2.652 -6.053 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -0.978 -1.019 -5.478 1.00 0.00 H new ATOM 345 N GLU A 45 -2.649 -5.301 -3.869 1.00 0.00 N ATOM 346 CA GLU A 45 -2.854 -6.678 -3.372 1.00 0.00 C ATOM 347 C GLU A 45 -3.346 -6.742 -1.912 1.00 0.00 C ATOM 348 O GLU A 45 -3.959 -7.733 -1.507 1.00 0.00 O ATOM 349 CB GLU A 45 -1.540 -7.466 -3.428 1.00 0.00 C ATOM 350 CG GLU A 45 -0.919 -7.631 -4.820 1.00 0.00 C ATOM 351 CD GLU A 45 0.437 -8.359 -4.733 1.00 0.00 C ATOM 352 OE1 GLU A 45 1.208 -8.130 -3.769 1.00 0.00 O ATOM 353 OE2 GLU A 45 0.766 -9.148 -5.652 1.00 0.00 O ATOM 0 H GLU A 45 -1.674 -5.083 -4.077 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.619 -7.103 -4.021 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.814 -6.971 -2.783 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.715 -8.457 -3.009 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.598 -8.193 -5.461 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.782 -6.652 -5.280 1.00 0.00 H new ATOM 360 N ARG A 46 -3.064 -5.701 -1.113 1.00 0.00 N ATOM 361 CA ARG A 46 -3.210 -5.704 0.358 1.00 0.00 C ATOM 362 C ARG A 46 -4.408 -4.882 0.850 1.00 0.00 C ATOM 363 O ARG A 46 -4.614 -4.730 2.054 1.00 0.00 O ATOM 364 CB ARG A 46 -1.899 -5.223 1.017 1.00 0.00 C ATOM 365 CG ARG A 46 -0.633 -5.958 0.538 1.00 0.00 C ATOM 366 CD ARG A 46 0.123 -5.196 -0.567 1.00 0.00 C ATOM 367 NE ARG A 46 1.071 -6.068 -1.284 1.00 0.00 N ATOM 368 CZ ARG A 46 2.182 -6.615 -0.835 1.00 0.00 C ATOM 369 NH1 ARG A 46 2.720 -6.296 0.307 1.00 0.00 N ATOM 370 NH2 ARG A 46 2.761 -7.523 -1.561 1.00 0.00 N ATOM 0 H ARG A 46 -2.720 -4.812 -1.476 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.412 -6.732 0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.780 -4.157 0.822 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.986 -5.342 2.097 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.034 -6.113 1.386 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.911 -6.944 0.167 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.593 -4.778 -1.275 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.662 -4.358 -0.126 1.00 0.00 H new ATOM 0 HE ARG A 46 0.836 -6.275 -2.255 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.279 -5.592 0.900 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.582 -6.750 0.609 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.354 -7.797 -2.456 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.622 -7.963 -1.237 1.00 0.00 H new ATOM 384 N GLN A 47 -5.210 -4.352 -0.077 1.00 0.00 N ATOM 385 CA GLN A 47 -6.279 -3.385 0.195 1.00 0.00 C ATOM 386 C GLN A 47 -7.524 -3.950 0.906 1.00 0.00 C ATOM 387 O GLN A 47 -8.439 -3.183 1.213 1.00 0.00 O ATOM 388 CB GLN A 47 -6.649 -2.648 -1.109 1.00 0.00 C ATOM 389 CG GLN A 47 -5.475 -1.829 -1.674 1.00 0.00 C ATOM 390 CD GLN A 47 -4.896 -0.841 -0.664 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.613 -0.128 0.031 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.596 -0.806 -0.488 1.00 0.00 N ATOM 0 H GLN A 47 -5.132 -4.590 -1.066 1.00 0.00 H new ATOM 0 HA GLN A 47 -5.871 -2.684 0.923 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.973 -3.374 -1.854 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.494 -1.985 -0.921 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.688 -2.509 -2.000 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.811 -1.284 -2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.988 -1.393 -1.059 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.194 -0.191 0.220 1.00 0.00 H new ATOM 401 N ALA A 48 -7.554 -5.244 1.241 1.00 0.00 N ATOM 402 CA ALA A 48 -8.568 -5.840 2.116 1.00 0.00 C ATOM 403 C ALA A 48 -8.638 -5.206 3.528 1.00 0.00 C ATOM 404 O ALA A 48 -9.690 -5.274 4.172 1.00 0.00 O ATOM 405 CB ALA A 48 -8.297 -7.348 2.194 1.00 0.00 C ATOM 0 H ALA A 48 -6.864 -5.917 0.907 1.00 0.00 H new ATOM 0 HA ALA A 48 -9.548 -5.641 1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -9.038 -7.818 2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.359 -7.781 1.196 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.301 -7.518 2.602 1.00 0.00 H new ATOM 411 N GLY A 49 -7.565 -4.548 4.000 1.00 0.00 N ATOM 412 CA GLY A 49 -7.477 -3.892 5.320 1.00 0.00 C ATOM 413 C GLY A 49 -6.605 -2.644 5.336 1.00 0.00 C ATOM 414 O GLY A 49 -6.585 -1.898 4.336 1.00 0.00 O ATOM 415 OXT GLY A 49 -5.991 -2.365 6.388 1.00 0.00 O ATOM 0 H GLY A 49 -6.707 -4.454 3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.481 -3.625 5.649 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.084 -4.606 6.043 1.00 0.00 H new