USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 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 -139:sc= 0.693 USER MOD Set 1.2: A 33 CYS SG : rot -106:sc= 1.54 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.446 K(o=3.1,f=-3.1!) USER MOD Set 1.4: A 43 CYS SG : rot 1:sc= 1.36 USER MOD Set 2.1: A 28 GLN : amide:sc= 1.29 K(o=2.6,f=-4.1!) USER MOD Set 2.2: A 32 LYS NZ :NH3+ 155:sc= 1.35 (180deg=0.0618) USER MOD Single : A 35 LYS NZ :NH3+ 161:sc= 1.05 (180deg=0.798) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl -174:sc= 0 (180deg=-0.0375) USER MOD Single : A 42 LYS NZ :NH3+ 178:sc= 0.556 (180deg=0.553) USER MOD Single : A 47 GLN : amide:sc= 0.716 K(o=0.72,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -5.714 2.294 -1.655 1.00 0.00 N ATOM 28 CA ALA A 24 -6.096 3.616 -1.140 1.00 0.00 C ATOM 29 C ALA A 24 -5.414 3.878 0.233 1.00 0.00 C ATOM 30 O ALA A 24 -6.034 3.657 1.279 1.00 0.00 O ATOM 31 CB ALA A 24 -7.630 3.688 -1.073 1.00 0.00 C ATOM 0 HA ALA A 24 -5.750 4.407 -1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.932 4.664 -0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.045 3.543 -2.070 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.002 2.908 -0.409 1.00 0.00 H new ATOM 37 N PRO A 25 -4.134 4.314 0.259 1.00 0.00 N ATOM 38 CA PRO A 25 -3.278 4.356 1.459 1.00 0.00 C ATOM 39 C PRO A 25 -3.823 5.061 2.715 1.00 0.00 C ATOM 40 O PRO A 25 -3.366 4.765 3.820 1.00 0.00 O ATOM 41 CB PRO A 25 -1.986 5.046 1.006 1.00 0.00 C ATOM 42 CG PRO A 25 -1.889 4.701 -0.476 1.00 0.00 C ATOM 43 CD PRO A 25 -3.348 4.669 -0.920 1.00 0.00 C ATOM 0 HA PRO A 25 -3.171 3.327 1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.032 6.124 1.164 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.122 4.679 1.559 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.316 5.447 -1.027 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.398 3.741 -0.635 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.655 5.638 -1.313 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.495 3.941 -1.717 1.00 0.00 H new ATOM 51 N ARG A 26 -4.770 6.002 2.573 1.00 0.00 N ATOM 52 CA ARG A 26 -5.225 6.965 3.602 1.00 0.00 C ATOM 53 C ARG A 26 -5.482 6.381 5.002 1.00 0.00 C ATOM 54 O ARG A 26 -5.121 7.021 5.989 1.00 0.00 O ATOM 55 CB ARG A 26 -6.468 7.690 3.045 1.00 0.00 C ATOM 56 CG ARG A 26 -7.101 8.789 3.924 1.00 0.00 C ATOM 57 CD ARG A 26 -6.205 10.009 4.193 1.00 0.00 C ATOM 58 NE ARG A 26 -5.243 9.770 5.286 1.00 0.00 N ATOM 59 CZ ARG A 26 -4.387 10.631 5.803 1.00 0.00 C ATOM 60 NH1 ARG A 26 -4.288 11.857 5.375 1.00 0.00 N ATOM 61 NH2 ARG A 26 -3.607 10.260 6.777 1.00 0.00 N ATOM 0 H ARG A 26 -5.269 6.122 1.692 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.403 7.657 3.782 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.197 8.138 2.089 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.232 6.940 2.841 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.019 9.131 3.446 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.385 8.349 4.880 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.661 10.265 3.284 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.829 10.867 4.443 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.239 8.832 5.688 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.885 12.181 4.614 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.614 12.493 5.801 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.659 9.307 7.137 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.944 10.922 7.180 1.00 0.00 H new ATOM 75 N ARG A 27 -6.076 5.185 5.105 1.00 0.00 N ATOM 76 CA ARG A 27 -6.442 4.541 6.391 1.00 0.00 C ATOM 77 C ARG A 27 -5.298 3.802 7.109 1.00 0.00 C ATOM 78 O ARG A 27 -5.501 3.307 8.218 1.00 0.00 O ATOM 79 CB ARG A 27 -7.684 3.649 6.191 1.00 0.00 C ATOM 80 CG ARG A 27 -7.411 2.348 5.418 1.00 0.00 C ATOM 81 CD ARG A 27 -8.732 1.681 4.995 1.00 0.00 C ATOM 82 NE ARG A 27 -8.517 0.473 4.172 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.015 0.431 2.953 1.00 0.00 C ATOM 84 NH1 ARG A 27 -7.673 1.494 2.294 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.800 -0.678 2.321 1.00 0.00 N ATOM 0 H ARG A 27 -6.323 4.623 4.291 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.681 5.352 7.079 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.097 3.398 7.168 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.445 4.220 5.660 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.807 2.563 4.536 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.835 1.663 6.040 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.302 1.414 5.885 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.333 2.397 4.434 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.784 -0.419 4.589 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.788 2.415 2.717 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.289 1.409 1.353 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.021 -1.569 2.765 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.410 -0.661 1.379 1.00 0.00 H new ATOM 99 N GLN A 28 -4.113 3.712 6.495 1.00 0.00 N ATOM 100 CA GLN A 28 -2.972 2.913 6.980 1.00 0.00 C ATOM 101 C GLN A 28 -1.596 3.585 6.758 1.00 0.00 C ATOM 102 O GLN A 28 -0.599 3.136 7.330 1.00 0.00 O ATOM 103 CB GLN A 28 -3.072 1.535 6.283 1.00 0.00 C ATOM 104 CG GLN A 28 -1.990 0.483 6.593 1.00 0.00 C ATOM 105 CD GLN A 28 -1.899 0.077 8.064 1.00 0.00 C ATOM 106 OE1 GLN A 28 -2.426 -0.939 8.491 1.00 0.00 O ATOM 107 NE2 GLN A 28 -1.180 0.815 8.879 1.00 0.00 N ATOM 0 H GLN A 28 -3.911 4.204 5.624 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.032 2.813 8.064 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.040 1.103 6.537 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.072 1.705 5.206 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.186 -0.407 5.996 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.022 0.872 6.277 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.734 1.666 8.537 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.068 0.537 9.854 1.00 0.00 H new ATOM 116 N GLY A 29 -1.501 4.625 5.921 1.00 0.00 N ATOM 117 CA GLY A 29 -0.225 5.166 5.418 1.00 0.00 C ATOM 118 C GLY A 29 0.651 4.107 4.727 1.00 0.00 C ATOM 119 O GLY A 29 1.878 4.215 4.737 1.00 0.00 O ATOM 0 H GLY A 29 -2.317 5.124 5.567 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.432 5.973 4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.330 5.602 6.249 1.00 0.00 H new ATOM 123 N CYS A 30 0.016 3.041 4.217 1.00 0.00 N ATOM 124 CA CYS A 30 0.588 1.752 3.815 1.00 0.00 C ATOM 125 C CYS A 30 1.595 1.090 4.789 1.00 0.00 C ATOM 126 O CYS A 30 2.261 0.124 4.410 1.00 0.00 O ATOM 127 CB CYS A 30 1.124 1.877 2.381 1.00 0.00 C ATOM 128 SG CYS A 30 -0.258 1.784 1.223 1.00 0.00 S ATOM 0 H CYS A 30 -0.992 3.062 4.064 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.231 1.034 3.857 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.654 2.822 2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.840 1.081 2.177 1.00 0.00 H new ATOM 0 HG CYS A 30 0.079 1.053 0.203 1.00 0.00 H new ATOM 133 N TRP A 31 1.709 1.540 6.043 1.00 0.00 N ATOM 134 CA TRP A 31 2.768 1.103 6.968 1.00 0.00 C ATOM 135 C TRP A 31 2.743 -0.402 7.317 1.00 0.00 C ATOM 136 O TRP A 31 3.772 -0.962 7.702 1.00 0.00 O ATOM 137 CB TRP A 31 2.751 1.984 8.227 1.00 0.00 C ATOM 138 CG TRP A 31 4.114 2.370 8.713 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.945 1.591 9.441 1.00 0.00 C ATOM 140 CD2 TRP A 31 4.842 3.616 8.475 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.131 2.263 9.672 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.125 3.516 9.095 1.00 0.00 C ATOM 143 CE3 TRP A 31 4.552 4.820 7.794 1.00 0.00 C ATOM 144 CZ2 TRP A 31 7.069 4.552 9.043 1.00 0.00 C ATOM 145 CZ3 TRP A 31 5.489 5.873 7.745 1.00 0.00 C ATOM 146 CH2 TRP A 31 6.746 5.740 8.365 1.00 0.00 C ATOM 0 H TRP A 31 1.068 2.221 6.450 1.00 0.00 H new ATOM 0 HA TRP A 31 3.713 1.235 6.440 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.180 2.889 8.018 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.228 1.454 9.023 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.717 0.595 9.789 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.913 1.880 10.203 1.00 0.00 H new ATOM 0 HE3 TRP A 31 3.597 4.936 7.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.032 4.438 9.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 5.240 6.788 7.228 1.00 0.00 H new ATOM 0 HH2 TRP A 31 7.460 6.549 8.320 1.00 0.00 H new ATOM 157 N LYS A 32 1.595 -1.068 7.112 1.00 0.00 N ATOM 158 CA LYS A 32 1.415 -2.532 7.225 1.00 0.00 C ATOM 159 C LYS A 32 1.090 -3.217 5.884 1.00 0.00 C ATOM 160 O LYS A 32 1.331 -4.415 5.743 1.00 0.00 O ATOM 161 CB LYS A 32 0.358 -2.819 8.310 1.00 0.00 C ATOM 162 CG LYS A 32 0.551 -4.190 8.975 1.00 0.00 C ATOM 163 CD LYS A 32 -0.325 -4.411 10.223 1.00 0.00 C ATOM 164 CE LYS A 32 -1.812 -4.664 9.929 1.00 0.00 C ATOM 165 NZ LYS A 32 -2.631 -3.424 9.845 1.00 0.00 N ATOM 0 H LYS A 32 0.733 -0.588 6.853 1.00 0.00 H new ATOM 0 HA LYS A 32 2.366 -2.972 7.523 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.404 -2.040 9.071 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.636 -2.772 7.865 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.330 -4.970 8.246 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.599 -4.302 9.255 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.070 -5.260 10.782 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.240 -3.537 10.869 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.899 -5.209 8.989 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.222 -5.306 10.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.469 -3.601 9.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.933 -3.142 10.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.064 -2.662 9.422 1.00 0.00 H new ATOM 179 N CYS A 33 0.603 -2.459 4.890 1.00 0.00 N ATOM 180 CA CYS A 33 0.442 -2.869 3.488 1.00 0.00 C ATOM 181 C CYS A 33 1.794 -3.247 2.843 1.00 0.00 C ATOM 182 O CYS A 33 1.916 -4.283 2.181 1.00 0.00 O ATOM 183 CB CYS A 33 -0.215 -1.691 2.754 1.00 0.00 C ATOM 184 SG CYS A 33 -0.321 -1.995 0.972 1.00 0.00 S ATOM 0 H CYS A 33 0.297 -1.499 5.050 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.179 -3.763 3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.214 -1.523 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.359 -0.782 2.936 1.00 0.00 H new ATOM 0 HG CYS A 33 0.557 -1.262 0.354 1.00 0.00 H new ATOM 189 N GLY A 34 2.817 -2.419 3.080 1.00 0.00 N ATOM 190 CA GLY A 34 4.189 -2.661 2.627 1.00 0.00 C ATOM 191 C GLY A 34 5.065 -1.422 2.415 1.00 0.00 C ATOM 192 O GLY A 34 6.086 -1.544 1.745 1.00 0.00 O ATOM 0 H GLY A 34 2.712 -1.548 3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.680 -3.306 3.355 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.146 -3.214 1.689 1.00 0.00 H new ATOM 196 N LYS A 35 4.722 -0.235 2.944 1.00 0.00 N ATOM 197 CA LYS A 35 5.483 1.030 2.755 1.00 0.00 C ATOM 198 C LYS A 35 6.970 0.956 3.156 1.00 0.00 C ATOM 199 O LYS A 35 7.753 1.832 2.793 1.00 0.00 O ATOM 200 CB LYS A 35 4.768 2.174 3.500 1.00 0.00 C ATOM 201 CG LYS A 35 5.126 3.584 2.983 1.00 0.00 C ATOM 202 CD LYS A 35 5.431 4.592 4.104 1.00 0.00 C ATOM 203 CE LYS A 35 6.694 4.280 4.925 1.00 0.00 C ATOM 204 NZ LYS A 35 7.937 4.347 4.110 1.00 0.00 N ATOM 0 H LYS A 35 3.894 -0.117 3.527 1.00 0.00 H new ATOM 0 HA LYS A 35 5.496 1.222 1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.691 2.031 3.416 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.016 2.114 4.560 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.992 3.512 2.325 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.300 3.962 2.381 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.537 5.583 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.576 4.633 4.779 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.768 4.985 5.753 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.603 3.285 5.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.759 4.451 4.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.035 3.474 3.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.887 5.163 3.467 1.00 0.00 H new ATOM 218 N THR A 36 7.375 -0.088 3.875 1.00 0.00 N ATOM 219 CA THR A 36 8.776 -0.473 4.118 1.00 0.00 C ATOM 220 C THR A 36 9.584 -0.757 2.835 1.00 0.00 C ATOM 221 O THR A 36 10.815 -0.683 2.874 1.00 0.00 O ATOM 222 CB THR A 36 8.828 -1.707 5.036 1.00 0.00 C ATOM 223 OG1 THR A 36 8.027 -2.741 4.497 1.00 0.00 O ATOM 224 CG2 THR A 36 8.288 -1.399 6.435 1.00 0.00 C ATOM 0 H THR A 36 6.713 -0.720 4.326 1.00 0.00 H new ATOM 0 HA THR A 36 9.244 0.389 4.594 1.00 0.00 H new ATOM 0 HB THR A 36 9.874 -2.006 5.106 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.065 -3.524 5.084 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.342 -2.296 7.052 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.886 -0.609 6.890 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.251 -1.072 6.361 1.00 0.00 H new ATOM 232 N GLY A 37 8.933 -1.031 1.693 1.00 0.00 N ATOM 233 CA GLY A 37 9.604 -1.185 0.389 1.00 0.00 C ATOM 234 C GLY A 37 8.726 -1.400 -0.862 1.00 0.00 C ATOM 235 O GLY A 37 9.274 -1.475 -1.964 1.00 0.00 O ATOM 0 H GLY A 37 7.921 -1.153 1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.212 -0.296 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.289 -2.030 0.465 1.00 0.00 H new ATOM 239 N HIS A 38 7.397 -1.518 -0.739 1.00 0.00 N ATOM 240 CA HIS A 38 6.472 -1.749 -1.862 1.00 0.00 C ATOM 241 C HIS A 38 6.310 -0.536 -2.803 1.00 0.00 C ATOM 242 O HIS A 38 6.762 0.573 -2.502 1.00 0.00 O ATOM 243 CB HIS A 38 5.107 -2.237 -1.326 1.00 0.00 C ATOM 244 CG HIS A 38 4.138 -1.191 -0.804 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.323 0.174 -0.713 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.859 -1.441 -0.386 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.181 0.728 -0.274 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.252 -0.221 -0.055 1.00 0.00 N ATOM 0 H HIS A 38 6.923 -1.455 0.162 1.00 0.00 H new ATOM 0 HA HIS A 38 6.919 -2.526 -2.482 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.609 -2.785 -2.126 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.297 -2.948 -0.522 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.181 0.676 -0.940 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.395 -2.414 -0.322 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.029 1.786 -0.119 1.00 0.00 H new ATOM 256 N VAL A 39 5.564 -0.726 -3.897 1.00 0.00 N ATOM 257 CA VAL A 39 5.209 0.309 -4.889 1.00 0.00 C ATOM 258 C VAL A 39 3.707 0.226 -5.202 1.00 0.00 C ATOM 259 O VAL A 39 3.106 -0.850 -5.122 1.00 0.00 O ATOM 260 CB VAL A 39 6.068 0.140 -6.169 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.835 1.254 -7.202 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.573 0.147 -5.860 1.00 0.00 C ATOM 0 H VAL A 39 5.173 -1.639 -4.130 1.00 0.00 H new ATOM 0 HA VAL A 39 5.419 1.297 -4.480 1.00 0.00 H new ATOM 0 HB VAL A 39 5.754 -0.821 -6.575 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.465 1.079 -8.074 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.788 1.256 -7.505 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.087 2.218 -6.760 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.135 0.026 -6.786 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.844 1.093 -5.392 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.809 -0.673 -5.182 1.00 0.00 H new ATOM 272 N MET A 40 3.093 1.349 -5.600 1.00 0.00 N ATOM 273 CA MET A 40 1.676 1.449 -6.006 1.00 0.00 C ATOM 274 C MET A 40 1.243 0.453 -7.104 1.00 0.00 C ATOM 275 O MET A 40 0.069 0.092 -7.187 1.00 0.00 O ATOM 276 CB MET A 40 1.346 2.898 -6.409 1.00 0.00 C ATOM 277 CG MET A 40 2.093 3.381 -7.663 1.00 0.00 C ATOM 278 SD MET A 40 1.771 5.107 -8.128 1.00 0.00 S ATOM 279 CE MET A 40 0.055 4.985 -8.706 1.00 0.00 C ATOM 0 H MET A 40 3.581 2.243 -5.651 1.00 0.00 H new ATOM 0 HA MET A 40 1.093 1.162 -5.130 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.273 2.981 -6.583 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.587 3.560 -5.577 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.164 3.258 -7.500 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.822 2.738 -8.500 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.256 5.941 -9.126 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.017 4.212 -9.471 1.00 0.00 H new ATOM 0 HE3 MET A 40 -0.594 4.729 -7.868 1.00 0.00 H new ATOM 289 N ALA A 41 2.193 -0.039 -7.909 1.00 0.00 N ATOM 290 CA ALA A 41 2.018 -1.104 -8.903 1.00 0.00 C ATOM 291 C ALA A 41 1.781 -2.515 -8.305 1.00 0.00 C ATOM 292 O ALA A 41 1.639 -3.490 -9.051 1.00 0.00 O ATOM 293 CB ALA A 41 3.252 -1.084 -9.817 1.00 0.00 C ATOM 0 H ALA A 41 3.150 0.312 -7.883 1.00 0.00 H new ATOM 0 HA ALA A 41 1.103 -0.901 -9.459 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.158 -1.865 -10.572 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.326 -0.113 -10.307 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.148 -1.260 -9.222 1.00 0.00 H new ATOM 299 N LYS A 42 1.749 -2.659 -6.971 1.00 0.00 N ATOM 300 CA LYS A 42 1.454 -3.925 -6.274 1.00 0.00 C ATOM 301 C LYS A 42 0.573 -3.732 -5.034 1.00 0.00 C ATOM 302 O LYS A 42 -0.434 -4.429 -4.926 1.00 0.00 O ATOM 303 CB LYS A 42 2.790 -4.618 -5.940 1.00 0.00 C ATOM 304 CG LYS A 42 2.644 -6.064 -5.436 1.00 0.00 C ATOM 305 CD LYS A 42 1.972 -7.051 -6.409 1.00 0.00 C ATOM 306 CE LYS A 42 2.695 -7.196 -7.760 1.00 0.00 C ATOM 307 NZ LYS A 42 2.095 -6.367 -8.844 1.00 0.00 N ATOM 0 H LYS A 42 1.931 -1.885 -6.332 1.00 0.00 H new ATOM 0 HA LYS A 42 0.867 -4.563 -6.934 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.419 -4.618 -6.830 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.310 -4.032 -5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.635 -6.444 -5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.070 -6.049 -4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.914 -8.030 -5.934 1.00 0.00 H new ATOM 0 HD3 LYS A 42 0.948 -6.724 -6.591 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.741 -6.917 -7.636 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.679 -8.243 -8.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.648 -6.484 -9.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.115 -6.671 -9.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.103 -5.366 -8.561 1.00 0.00 H new ATOM 321 N CYS A 43 0.933 -2.777 -4.166 1.00 0.00 N ATOM 322 CA CYS A 43 0.195 -2.245 -3.005 1.00 0.00 C ATOM 323 C CYS A 43 -1.051 -3.069 -2.543 1.00 0.00 C ATOM 324 O CYS A 43 -2.194 -2.639 -2.766 1.00 0.00 O ATOM 325 CB CYS A 43 -0.089 -0.774 -3.343 1.00 0.00 C ATOM 326 SG CYS A 43 -0.591 0.152 -1.875 1.00 0.00 S ATOM 0 H CYS A 43 1.835 -2.311 -4.266 1.00 0.00 H new ATOM 0 HA CYS A 43 0.804 -2.334 -2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.802 -0.319 -3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.874 -0.717 -4.097 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.583 -0.636 -0.841 1.00 0.00 H new ATOM 331 N PRO A 44 -0.851 -4.283 -1.974 1.00 0.00 N ATOM 332 CA PRO A 44 -1.922 -5.262 -1.730 1.00 0.00 C ATOM 333 C PRO A 44 -3.011 -4.786 -0.761 1.00 0.00 C ATOM 334 O PRO A 44 -4.200 -5.034 -0.976 1.00 0.00 O ATOM 335 CB PRO A 44 -1.228 -6.513 -1.170 1.00 0.00 C ATOM 336 CG PRO A 44 0.218 -6.377 -1.636 1.00 0.00 C ATOM 337 CD PRO A 44 0.439 -4.868 -1.624 1.00 0.00 C ATOM 0 HA PRO A 44 -2.451 -5.444 -2.666 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.294 -6.552 -0.083 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.685 -7.426 -1.551 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.908 -6.892 -0.967 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.363 -6.799 -2.631 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.771 -4.528 -0.643 1.00 0.00 H new ATOM 0 HD3 PRO A 44 1.209 -4.578 -2.339 1.00 0.00 H new ATOM 345 N GLU A 45 -2.605 -4.086 0.302 1.00 0.00 N ATOM 346 CA GLU A 45 -3.436 -3.393 1.300 1.00 0.00 C ATOM 347 C GLU A 45 -4.451 -4.259 2.077 1.00 0.00 C ATOM 348 O GLU A 45 -5.221 -3.737 2.885 1.00 0.00 O ATOM 349 CB GLU A 45 -4.062 -2.170 0.613 1.00 0.00 C ATOM 350 CG GLU A 45 -4.269 -0.957 1.520 1.00 0.00 C ATOM 351 CD GLU A 45 -4.761 0.189 0.639 1.00 0.00 C ATOM 352 OE1 GLU A 45 -3.934 0.854 -0.019 1.00 0.00 O ATOM 353 OE2 GLU A 45 -5.991 0.357 0.478 1.00 0.00 O ATOM 0 H GLU A 45 -1.611 -3.979 0.506 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.781 -3.085 2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.427 -1.876 -0.223 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.025 -2.461 0.194 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.996 -1.181 2.301 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.338 -0.686 2.018 1.00 0.00 H new ATOM 360 N ARG A 46 -4.444 -5.588 1.887 1.00 0.00 N ATOM 361 CA ARG A 46 -5.322 -6.551 2.585 1.00 0.00 C ATOM 362 C ARG A 46 -5.174 -6.474 4.110 1.00 0.00 C ATOM 363 O ARG A 46 -6.144 -6.648 4.846 1.00 0.00 O ATOM 364 CB ARG A 46 -5.030 -7.966 2.050 1.00 0.00 C ATOM 365 CG ARG A 46 -6.122 -9.005 2.369 1.00 0.00 C ATOM 366 CD ARG A 46 -7.163 -9.183 1.252 1.00 0.00 C ATOM 367 NE ARG A 46 -8.054 -8.018 1.069 1.00 0.00 N ATOM 368 CZ ARG A 46 -9.003 -7.898 0.159 1.00 0.00 C ATOM 369 NH1 ARG A 46 -9.255 -8.821 -0.725 1.00 0.00 N ATOM 370 NH2 ARG A 46 -9.724 -6.819 0.135 1.00 0.00 N ATOM 0 H ARG A 46 -3.811 -6.039 1.226 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.361 -6.295 2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.901 -7.913 0.969 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.084 -8.311 2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.648 -9.966 2.566 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.634 -8.709 3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.644 -9.381 0.314 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.770 -10.061 1.472 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.923 -7.232 1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.708 -9.682 -0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.999 -8.683 -1.409 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -9.554 -6.077 0.814 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.460 -6.713 -0.563 1.00 0.00 H new ATOM 384 N GLN A 47 -3.977 -6.105 4.565 1.00 0.00 N ATOM 385 CA GLN A 47 -3.603 -5.781 5.946 1.00 0.00 C ATOM 386 C GLN A 47 -4.419 -4.632 6.586 1.00 0.00 C ATOM 387 O GLN A 47 -4.353 -4.441 7.802 1.00 0.00 O ATOM 388 CB GLN A 47 -2.097 -5.459 5.979 1.00 0.00 C ATOM 389 CG GLN A 47 -1.194 -6.616 5.503 1.00 0.00 C ATOM 390 CD GLN A 47 -0.776 -6.502 4.033 1.00 0.00 C ATOM 391 OE1 GLN A 47 -1.583 -6.545 3.113 1.00 0.00 O ATOM 392 NE2 GLN A 47 0.495 -6.327 3.761 1.00 0.00 N ATOM 0 H GLN A 47 -3.182 -6.017 3.932 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.837 -6.656 6.553 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -1.910 -4.586 5.354 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -1.817 -5.189 6.997 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.300 -6.648 6.125 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -1.719 -7.560 5.651 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.178 -6.289 4.518 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.801 -6.229 2.793 1.00 0.00 H new ATOM 401 N ALA A 48 -5.198 -3.884 5.797 1.00 0.00 N ATOM 402 CA ALA A 48 -6.117 -2.830 6.238 1.00 0.00 C ATOM 403 C ALA A 48 -7.511 -2.931 5.564 1.00 0.00 C ATOM 404 O ALA A 48 -8.290 -1.975 5.604 1.00 0.00 O ATOM 405 CB ALA A 48 -5.434 -1.479 5.980 1.00 0.00 C ATOM 0 H ALA A 48 -5.205 -4.003 4.784 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.321 -2.943 7.303 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.093 -0.671 6.298 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.502 -1.429 6.543 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.221 -1.376 4.916 1.00 0.00 H new ATOM 411 N GLY A 49 -7.826 -4.071 4.930 1.00 0.00 N ATOM 412 CA GLY A 49 -9.071 -4.326 4.187 1.00 0.00 C ATOM 413 C GLY A 49 -8.856 -4.263 2.686 1.00 0.00 C ATOM 414 O GLY A 49 -8.525 -5.303 2.081 1.00 0.00 O ATOM 415 OXT GLY A 49 -8.996 -3.169 2.107 1.00 0.00 O ATOM 0 H GLY A 49 -7.196 -4.873 4.920 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.461 -5.307 4.457 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.824 -3.593 4.477 1.00 0.00 H new