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 -140:sc= 1.92 USER MOD Set 1.2: A 33 CYS SG : rot 30:sc= 0.0616 USER MOD Set 1.3: A 38 HIS : no HE2:sc= -0.295 K(o=2.9,f=-1.8) USER MOD Set 1.4: A 43 CYS SG : rot 33:sc= 0.946 USER MOD Set 1.5: A 47 GLN : amide:sc= 0.234 K(o=2.9,f=-3.4!) USER MOD Single : A 28 GLN : amide:sc= 1.54 K(o=1.5,f=-9.8!) USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= 1.06 (180deg=0.877) USER MOD Single : A 35 LYS NZ :NH3+ 152:sc= 0.99 (180deg=0.316) 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+ -173:sc= 1.03 (180deg=0.948) USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 24 -8.957 3.918 0.340 1.00 0.00 N ATOM 28 CA ALA A 24 -7.768 4.703 -0.015 1.00 0.00 C ATOM 29 C ALA A 24 -6.630 4.414 0.992 1.00 0.00 C ATOM 30 O ALA A 24 -6.923 4.149 2.163 1.00 0.00 O ATOM 31 CB ALA A 24 -8.153 6.191 -0.001 1.00 0.00 C ATOM 0 HA ALA A 24 -7.411 4.431 -1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.284 6.794 -0.262 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.948 6.368 -0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.501 6.468 0.994 1.00 0.00 H new ATOM 37 N PRO A 25 -5.342 4.482 0.596 1.00 0.00 N ATOM 38 CA PRO A 25 -4.224 4.025 1.432 1.00 0.00 C ATOM 39 C PRO A 25 -4.027 4.817 2.734 1.00 0.00 C ATOM 40 O PRO A 25 -3.516 4.278 3.721 1.00 0.00 O ATOM 41 CB PRO A 25 -2.986 4.068 0.528 1.00 0.00 C ATOM 42 CG PRO A 25 -3.354 5.076 -0.560 1.00 0.00 C ATOM 43 CD PRO A 25 -4.859 4.876 -0.720 1.00 0.00 C ATOM 0 HA PRO A 25 -4.429 3.019 1.798 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.100 4.383 1.080 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.767 3.087 0.105 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.112 6.096 -0.263 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.820 4.879 -1.490 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.343 5.793 -1.057 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.076 4.109 -1.463 1.00 0.00 H new ATOM 51 N ARG A 26 -4.504 6.070 2.785 1.00 0.00 N ATOM 52 CA ARG A 26 -4.516 6.932 3.985 1.00 0.00 C ATOM 53 C ARG A 26 -5.231 6.336 5.211 1.00 0.00 C ATOM 54 O ARG A 26 -4.963 6.771 6.330 1.00 0.00 O ATOM 55 CB ARG A 26 -5.059 8.329 3.626 1.00 0.00 C ATOM 56 CG ARG A 26 -6.552 8.347 3.243 1.00 0.00 C ATOM 57 CD ARG A 26 -7.023 9.753 2.846 1.00 0.00 C ATOM 58 NE ARG A 26 -6.984 10.697 3.983 1.00 0.00 N ATOM 59 CZ ARG A 26 -7.135 12.009 3.927 1.00 0.00 C ATOM 60 NH1 ARG A 26 -7.366 12.636 2.808 1.00 0.00 N ATOM 61 NH2 ARG A 26 -7.059 12.726 5.011 1.00 0.00 N ATOM 0 H ARG A 26 -4.906 6.529 1.968 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.477 7.014 4.304 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.905 8.995 4.475 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.478 8.730 2.796 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.723 7.659 2.415 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.147 7.988 4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.394 10.131 2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.040 9.697 2.457 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.824 10.294 4.906 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.436 12.113 1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.477 13.650 2.805 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.882 12.276 5.909 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.176 13.738 4.962 1.00 0.00 H new ATOM 75 N ARG A 27 -6.078 5.309 5.028 1.00 0.00 N ATOM 76 CA ARG A 27 -6.685 4.511 6.119 1.00 0.00 C ATOM 77 C ARG A 27 -5.675 3.719 6.970 1.00 0.00 C ATOM 78 O ARG A 27 -6.028 3.256 8.054 1.00 0.00 O ATOM 79 CB ARG A 27 -7.804 3.616 5.551 1.00 0.00 C ATOM 80 CG ARG A 27 -7.338 2.412 4.707 1.00 0.00 C ATOM 81 CD ARG A 27 -7.300 1.091 5.489 1.00 0.00 C ATOM 82 NE ARG A 27 -7.023 -0.040 4.582 1.00 0.00 N ATOM 83 CZ ARG A 27 -7.899 -0.863 4.037 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.177 -0.812 4.266 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.536 -1.784 3.203 1.00 0.00 N ATOM 0 H ARG A 27 -6.369 5.000 4.100 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.118 5.221 6.824 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.402 3.243 6.382 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.461 4.233 4.938 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.004 2.299 3.852 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.344 2.619 4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.533 1.141 6.262 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.252 0.934 5.995 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.043 -0.204 4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.554 -0.106 4.899 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.803 -1.478 3.813 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.552 -1.887 2.953 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.233 -2.407 2.796 1.00 0.00 H new ATOM 99 N GLN A 28 -4.436 3.570 6.490 1.00 0.00 N ATOM 100 CA GLN A 28 -3.344 2.846 7.163 1.00 0.00 C ATOM 101 C GLN A 28 -1.971 3.546 7.038 1.00 0.00 C ATOM 102 O GLN A 28 -1.051 3.248 7.802 1.00 0.00 O ATOM 103 CB GLN A 28 -3.270 1.441 6.536 1.00 0.00 C ATOM 104 CG GLN A 28 -2.559 0.390 7.401 1.00 0.00 C ATOM 105 CD GLN A 28 -2.150 -0.804 6.551 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.077 -0.822 5.968 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.971 -1.824 6.429 1.00 0.00 N ATOM 0 H GLN A 28 -4.153 3.962 5.592 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.564 2.810 8.230 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.283 1.096 6.329 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.755 1.512 5.578 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.679 0.830 7.870 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.219 0.064 8.205 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.869 -1.817 6.913 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.710 -2.623 5.851 1.00 0.00 H new ATOM 116 N GLY A 29 -1.793 4.440 6.056 1.00 0.00 N ATOM 117 CA GLY A 29 -0.476 4.976 5.673 1.00 0.00 C ATOM 118 C GLY A 29 0.469 3.912 5.092 1.00 0.00 C ATOM 119 O GLY A 29 1.687 4.079 5.150 1.00 0.00 O ATOM 0 H GLY A 29 -2.562 4.815 5.501 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.614 5.769 4.938 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.008 5.429 6.547 1.00 0.00 H new ATOM 123 N CYS A 30 -0.097 2.817 4.572 1.00 0.00 N ATOM 124 CA CYS A 30 0.543 1.587 4.090 1.00 0.00 C ATOM 125 C CYS A 30 1.502 0.846 5.055 1.00 0.00 C ATOM 126 O CYS A 30 2.245 -0.036 4.616 1.00 0.00 O ATOM 127 CB CYS A 30 1.166 1.850 2.708 1.00 0.00 C ATOM 128 SG CYS A 30 -0.139 2.005 1.467 1.00 0.00 S ATOM 0 H CYS A 30 -1.110 2.764 4.468 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.264 0.858 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.764 2.761 2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.839 1.035 2.441 1.00 0.00 H new ATOM 0 HG CYS A 30 0.229 1.407 0.373 1.00 0.00 H new ATOM 133 N TRP A 31 1.505 1.160 6.355 1.00 0.00 N ATOM 134 CA TRP A 31 2.471 0.620 7.328 1.00 0.00 C ATOM 135 C TRP A 31 2.526 -0.923 7.438 1.00 0.00 C ATOM 136 O TRP A 31 3.557 -1.475 7.829 1.00 0.00 O ATOM 137 CB TRP A 31 2.221 1.279 8.692 1.00 0.00 C ATOM 138 CG TRP A 31 3.224 0.951 9.758 1.00 0.00 C ATOM 139 CD1 TRP A 31 2.936 0.399 10.960 1.00 0.00 C ATOM 140 CD2 TRP A 31 4.680 1.110 9.734 1.00 0.00 C ATOM 141 NE1 TRP A 31 4.101 0.203 11.675 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.209 0.612 10.964 1.00 0.00 C ATOM 143 CE3 TRP A 31 5.613 1.616 8.798 1.00 0.00 C ATOM 144 CZ2 TRP A 31 6.584 0.605 11.246 1.00 0.00 C ATOM 145 CZ3 TRP A 31 6.995 1.612 9.069 1.00 0.00 C ATOM 146 CH2 TRP A 31 7.482 1.107 10.288 1.00 0.00 C ATOM 0 H TRP A 31 0.831 1.803 6.769 1.00 0.00 H new ATOM 0 HA TRP A 31 3.461 0.874 6.950 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.201 2.360 8.556 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.232 0.984 9.044 1.00 0.00 H new ATOM 0 HD1 TRP A 31 1.944 0.149 11.307 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.137 -0.195 12.613 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.259 2.013 7.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 6.947 0.219 12.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.686 2.000 8.335 1.00 0.00 H new ATOM 0 HH2 TRP A 31 8.543 1.105 10.488 1.00 0.00 H new ATOM 157 N LYS A 32 1.464 -1.631 7.022 1.00 0.00 N ATOM 158 CA LYS A 32 1.397 -3.106 6.914 1.00 0.00 C ATOM 159 C LYS A 32 1.133 -3.589 5.477 1.00 0.00 C ATOM 160 O LYS A 32 1.540 -4.699 5.134 1.00 0.00 O ATOM 161 CB LYS A 32 0.348 -3.618 7.923 1.00 0.00 C ATOM 162 CG LYS A 32 0.172 -5.145 8.046 1.00 0.00 C ATOM 163 CD LYS A 32 1.262 -5.901 8.831 1.00 0.00 C ATOM 164 CE LYS A 32 2.653 -6.015 8.187 1.00 0.00 C ATOM 165 NZ LYS A 32 2.622 -6.699 6.865 1.00 0.00 N ATOM 0 H LYS A 32 0.594 -1.180 6.740 1.00 0.00 H new ATOM 0 HA LYS A 32 2.370 -3.529 7.164 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.608 -3.228 8.907 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.617 -3.188 7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.789 -5.341 8.522 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.122 -5.565 7.041 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.379 -5.413 9.799 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.898 -6.910 9.025 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.075 -5.017 8.065 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.316 -6.561 8.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.587 -6.976 6.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.023 -7.547 6.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.234 -6.053 6.149 1.00 0.00 H new ATOM 179 N CYS A 33 0.539 -2.750 4.627 1.00 0.00 N ATOM 180 CA CYS A 33 0.429 -2.922 3.178 1.00 0.00 C ATOM 181 C CYS A 33 1.803 -3.117 2.498 1.00 0.00 C ATOM 182 O CYS A 33 1.937 -3.968 1.614 1.00 0.00 O ATOM 183 CB CYS A 33 -0.286 -1.675 2.653 1.00 0.00 C ATOM 184 SG CYS A 33 -0.357 -1.663 0.851 1.00 0.00 S ATOM 0 H CYS A 33 0.099 -1.887 4.948 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.130 -3.828 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.297 -1.636 3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.232 -0.782 3.004 1.00 0.00 H new ATOM 0 HG CYS A 33 -0.391 -2.885 0.410 1.00 0.00 H new ATOM 189 N GLY A 34 2.819 -2.363 2.936 1.00 0.00 N ATOM 190 CA GLY A 34 4.214 -2.544 2.518 1.00 0.00 C ATOM 191 C GLY A 34 5.073 -1.276 2.429 1.00 0.00 C ATOM 192 O GLY A 34 6.063 -1.292 1.700 1.00 0.00 O ATOM 0 H GLY A 34 2.693 -1.599 3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.692 -3.232 3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.217 -3.027 1.541 1.00 0.00 H new ATOM 196 N LYS A 35 4.732 -0.180 3.128 1.00 0.00 N ATOM 197 CA LYS A 35 5.430 1.131 3.098 1.00 0.00 C ATOM 198 C LYS A 35 6.966 1.048 3.138 1.00 0.00 C ATOM 199 O LYS A 35 7.652 1.863 2.522 1.00 0.00 O ATOM 200 CB LYS A 35 4.922 1.970 4.284 1.00 0.00 C ATOM 201 CG LYS A 35 5.315 3.454 4.229 1.00 0.00 C ATOM 202 CD LYS A 35 5.006 4.128 5.576 1.00 0.00 C ATOM 203 CE LYS A 35 4.911 5.656 5.479 1.00 0.00 C ATOM 204 NZ LYS A 35 3.720 6.083 4.699 1.00 0.00 N ATOM 0 H LYS A 35 3.930 -0.176 3.758 1.00 0.00 H new ATOM 0 HA LYS A 35 5.197 1.591 2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.835 1.896 4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.307 1.539 5.209 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.376 3.550 4.000 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.770 3.954 3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.066 3.736 5.964 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.782 3.863 6.294 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.862 6.082 6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.813 6.048 5.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.410 7.021 5.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.965 6.131 3.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.951 5.397 4.836 1.00 0.00 H new ATOM 218 N THR A 36 7.497 0.046 3.837 1.00 0.00 N ATOM 219 CA THR A 36 8.928 -0.273 3.968 1.00 0.00 C ATOM 220 C THR A 36 9.662 -0.554 2.643 1.00 0.00 C ATOM 221 O THR A 36 10.892 -0.459 2.613 1.00 0.00 O ATOM 222 CB THR A 36 9.113 -1.475 4.911 1.00 0.00 C ATOM 223 OG1 THR A 36 8.347 -2.571 4.451 1.00 0.00 O ATOM 224 CG2 THR A 36 8.646 -1.161 6.336 1.00 0.00 C ATOM 0 H THR A 36 6.911 -0.606 4.359 1.00 0.00 H new ATOM 0 HA THR A 36 9.382 0.630 4.375 1.00 0.00 H new ATOM 0 HB THR A 36 10.178 -1.707 4.920 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.471 -3.333 5.055 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.794 -2.036 6.969 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.223 -0.325 6.732 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.588 -0.898 6.323 1.00 0.00 H new ATOM 232 N GLY A 37 8.957 -0.856 1.541 1.00 0.00 N ATOM 233 CA GLY A 37 9.579 -1.032 0.218 1.00 0.00 C ATOM 234 C GLY A 37 8.666 -1.320 -0.989 1.00 0.00 C ATOM 235 O GLY A 37 9.186 -1.503 -2.092 1.00 0.00 O ATOM 0 H GLY A 37 7.945 -0.985 1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.148 -0.129 -0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.296 -1.850 0.294 1.00 0.00 H new ATOM 239 N HIS A 38 7.339 -1.391 -0.826 1.00 0.00 N ATOM 240 CA HIS A 38 6.391 -1.678 -1.916 1.00 0.00 C ATOM 241 C HIS A 38 6.252 -0.540 -2.950 1.00 0.00 C ATOM 242 O HIS A 38 6.782 0.561 -2.777 1.00 0.00 O ATOM 243 CB HIS A 38 5.025 -2.092 -1.331 1.00 0.00 C ATOM 244 CG HIS A 38 4.128 -0.987 -0.812 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.427 0.351 -0.648 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.825 -1.147 -0.430 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.330 0.975 -0.189 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.319 0.100 -0.038 1.00 0.00 N ATOM 0 H HIS A 38 6.885 -1.249 0.077 1.00 0.00 H new ATOM 0 HA HIS A 38 6.808 -2.512 -2.481 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.479 -2.636 -2.102 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.206 -2.791 -0.515 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.327 0.790 -0.842 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.278 -2.078 -0.430 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.268 2.031 0.028 1.00 0.00 H new ATOM 256 N VAL A 39 5.473 -0.798 -4.005 1.00 0.00 N ATOM 257 CA VAL A 39 5.230 0.098 -5.152 1.00 0.00 C ATOM 258 C VAL A 39 3.744 0.126 -5.532 1.00 0.00 C ATOM 259 O VAL A 39 2.972 -0.746 -5.130 1.00 0.00 O ATOM 260 CB VAL A 39 6.084 -0.329 -6.369 1.00 0.00 C ATOM 261 CG1 VAL A 39 7.576 -0.078 -6.131 1.00 0.00 C ATOM 262 CG2 VAL A 39 5.892 -1.805 -6.752 1.00 0.00 C ATOM 0 H VAL A 39 4.967 -1.680 -4.092 1.00 0.00 H new ATOM 0 HA VAL A 39 5.523 1.104 -4.853 1.00 0.00 H new ATOM 0 HB VAL A 39 5.730 0.290 -7.193 1.00 0.00 H new ATOM 0 HG11 VAL A 39 8.142 -0.391 -7.008 1.00 0.00 H new ATOM 0 HG12 VAL A 39 7.742 0.984 -5.952 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.907 -0.649 -5.263 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.518 -2.042 -7.612 1.00 0.00 H new ATOM 0 HG22 VAL A 39 6.175 -2.439 -5.912 1.00 0.00 H new ATOM 0 HG23 VAL A 39 4.847 -1.982 -7.004 1.00 0.00 H new ATOM 272 N MET A 40 3.337 1.091 -6.362 1.00 0.00 N ATOM 273 CA MET A 40 1.969 1.232 -6.892 1.00 0.00 C ATOM 274 C MET A 40 1.429 -0.012 -7.630 1.00 0.00 C ATOM 275 O MET A 40 0.218 -0.214 -7.690 1.00 0.00 O ATOM 276 CB MET A 40 1.876 2.489 -7.781 1.00 0.00 C ATOM 277 CG MET A 40 2.645 2.415 -9.112 1.00 0.00 C ATOM 278 SD MET A 40 4.458 2.367 -8.993 1.00 0.00 S ATOM 279 CE MET A 40 4.876 2.159 -10.744 1.00 0.00 C ATOM 0 H MET A 40 3.967 1.820 -6.697 1.00 0.00 H new ATOM 0 HA MET A 40 1.321 1.340 -6.023 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.826 2.683 -7.998 1.00 0.00 H new ATOM 0 HB3 MET A 40 2.247 3.343 -7.214 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.314 1.526 -9.650 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.365 3.277 -9.718 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.959 2.110 -10.856 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.430 1.237 -11.117 1.00 0.00 H new ATOM 0 HE3 MET A 40 4.490 3.005 -11.313 1.00 0.00 H new ATOM 289 N ALA A 41 2.313 -0.872 -8.150 1.00 0.00 N ATOM 290 CA ALA A 41 1.967 -2.162 -8.758 1.00 0.00 C ATOM 291 C ALA A 41 1.627 -3.282 -7.739 1.00 0.00 C ATOM 292 O ALA A 41 1.222 -4.376 -8.146 1.00 0.00 O ATOM 293 CB ALA A 41 3.132 -2.574 -9.668 1.00 0.00 C ATOM 0 H ALA A 41 3.316 -0.685 -8.160 1.00 0.00 H new ATOM 0 HA ALA A 41 1.046 -2.030 -9.326 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.906 -3.532 -10.137 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.276 -1.817 -10.439 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.042 -2.666 -9.075 1.00 0.00 H new ATOM 299 N LYS A 42 1.789 -3.032 -6.428 1.00 0.00 N ATOM 300 CA LYS A 42 1.658 -4.026 -5.339 1.00 0.00 C ATOM 301 C LYS A 42 0.830 -3.533 -4.142 1.00 0.00 C ATOM 302 O LYS A 42 0.231 -4.344 -3.439 1.00 0.00 O ATOM 303 CB LYS A 42 3.079 -4.433 -4.887 1.00 0.00 C ATOM 304 CG LYS A 42 3.184 -5.878 -4.373 1.00 0.00 C ATOM 305 CD LYS A 42 3.205 -6.892 -5.531 1.00 0.00 C ATOM 306 CE LYS A 42 3.431 -8.331 -5.046 1.00 0.00 C ATOM 307 NZ LYS A 42 2.206 -8.923 -4.456 1.00 0.00 N ATOM 0 H LYS A 42 2.023 -2.102 -6.082 1.00 0.00 H new ATOM 0 HA LYS A 42 1.108 -4.881 -5.733 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.765 -4.306 -5.724 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.407 -3.754 -4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.090 -5.988 -3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.341 -6.093 -3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.261 -6.839 -6.074 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.993 -6.620 -6.234 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.763 -8.946 -5.882 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.230 -8.341 -4.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.434 -9.847 -4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.835 -8.290 -3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.488 -9.048 -5.198 1.00 0.00 H new ATOM 321 N CYS A 43 0.774 -2.218 -3.922 1.00 0.00 N ATOM 322 CA CYS A 43 -0.012 -1.548 -2.883 1.00 0.00 C ATOM 323 C CYS A 43 -1.550 -1.798 -2.947 1.00 0.00 C ATOM 324 O CYS A 43 -2.139 -2.115 -1.905 1.00 0.00 O ATOM 325 CB CYS A 43 0.380 -0.061 -2.947 1.00 0.00 C ATOM 326 SG CYS A 43 -0.569 0.924 -1.767 1.00 0.00 S ATOM 0 H CYS A 43 1.302 -1.558 -4.492 1.00 0.00 H new ATOM 0 HA CYS A 43 0.228 -1.976 -1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.445 0.045 -2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.214 0.317 -3.956 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.822 0.210 -0.711 1.00 0.00 H new ATOM 331 N PRO A 44 -2.235 -1.723 -4.115 1.00 0.00 N ATOM 332 CA PRO A 44 -3.694 -1.892 -4.203 1.00 0.00 C ATOM 333 C PRO A 44 -4.241 -3.184 -3.579 1.00 0.00 C ATOM 334 O PRO A 44 -5.348 -3.186 -3.042 1.00 0.00 O ATOM 335 CB PRO A 44 -4.033 -1.823 -5.695 1.00 0.00 C ATOM 336 CG PRO A 44 -2.921 -0.949 -6.263 1.00 0.00 C ATOM 337 CD PRO A 44 -1.713 -1.350 -5.423 1.00 0.00 C ATOM 0 HA PRO A 44 -4.171 -1.106 -3.617 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.041 -2.812 -6.152 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.016 -1.385 -5.865 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.758 -1.141 -7.324 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.149 0.112 -6.162 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.179 -2.183 -5.881 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.006 -0.525 -5.339 1.00 0.00 H new ATOM 345 N GLU A 45 -3.450 -4.261 -3.579 1.00 0.00 N ATOM 346 CA GLU A 45 -3.781 -5.587 -3.030 1.00 0.00 C ATOM 347 C GLU A 45 -4.301 -5.574 -1.577 1.00 0.00 C ATOM 348 O GLU A 45 -5.058 -6.467 -1.186 1.00 0.00 O ATOM 349 CB GLU A 45 -2.520 -6.459 -3.065 1.00 0.00 C ATOM 350 CG GLU A 45 -1.932 -6.705 -4.462 1.00 0.00 C ATOM 351 CD GLU A 45 -0.657 -7.568 -4.405 1.00 0.00 C ATOM 352 OE1 GLU A 45 -0.328 -8.239 -5.412 1.00 0.00 O ATOM 353 OE2 GLU A 45 0.049 -7.589 -3.364 1.00 0.00 O ATOM 0 H GLU A 45 -2.513 -4.234 -3.981 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.589 -5.974 -3.651 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.756 -5.990 -2.445 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.752 -7.423 -2.611 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.676 -7.198 -5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.703 -5.749 -4.933 1.00 0.00 H new ATOM 360 N ARG A 46 -3.908 -4.566 -0.781 1.00 0.00 N ATOM 361 CA ARG A 46 -4.236 -4.418 0.653 1.00 0.00 C ATOM 362 C ARG A 46 -4.892 -3.069 0.985 1.00 0.00 C ATOM 363 O ARG A 46 -5.092 -2.761 2.161 1.00 0.00 O ATOM 364 CB ARG A 46 -2.958 -4.685 1.482 1.00 0.00 C ATOM 365 CG ARG A 46 -2.614 -6.188 1.528 1.00 0.00 C ATOM 366 CD ARG A 46 -1.199 -6.483 2.057 1.00 0.00 C ATOM 367 NE ARG A 46 -0.145 -5.916 1.189 1.00 0.00 N ATOM 368 CZ ARG A 46 0.112 -6.218 -0.068 1.00 0.00 C ATOM 369 NH1 ARG A 46 -0.366 -7.275 -0.654 1.00 0.00 N ATOM 370 NH2 ARG A 46 0.856 -5.422 -0.771 1.00 0.00 N ATOM 0 H ARG A 46 -3.331 -3.800 -1.129 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.993 -5.156 0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -2.123 -4.133 1.051 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.097 -4.312 2.497 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.342 -6.699 2.158 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.712 -6.605 0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.097 -6.074 3.062 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.061 -7.561 2.136 1.00 0.00 H new ATOM 0 HE ARG A 46 0.454 -5.208 1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.970 -7.915 -0.138 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.137 -7.465 -1.630 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.235 -4.574 -0.350 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.062 -5.644 -1.745 1.00 0.00 H new ATOM 384 N GLN A 47 -5.266 -2.277 -0.027 1.00 0.00 N ATOM 385 CA GLN A 47 -5.829 -0.921 0.128 1.00 0.00 C ATOM 386 C GLN A 47 -7.063 -0.637 -0.752 1.00 0.00 C ATOM 387 O GLN A 47 -7.838 0.272 -0.439 1.00 0.00 O ATOM 388 CB GLN A 47 -4.731 0.132 -0.125 1.00 0.00 C ATOM 389 CG GLN A 47 -3.509 0.040 0.810 1.00 0.00 C ATOM 390 CD GLN A 47 -3.763 0.486 2.251 1.00 0.00 C ATOM 391 OE1 GLN A 47 -4.799 0.259 2.858 1.00 0.00 O ATOM 392 NE2 GLN A 47 -2.842 1.195 2.860 1.00 0.00 N ATOM 0 H GLN A 47 -5.185 -2.564 -1.002 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.188 -0.858 1.155 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -4.389 0.037 -1.155 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.171 1.124 -0.026 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.156 -0.991 0.822 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -2.705 0.647 0.394 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.964 1.405 2.386 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.004 1.536 3.808 1.00 0.00 H new ATOM 401 N ALA A 48 -7.306 -1.427 -1.807 1.00 0.00 N ATOM 402 CA ALA A 48 -8.502 -1.319 -2.654 1.00 0.00 C ATOM 403 C ALA A 48 -9.821 -1.578 -1.893 1.00 0.00 C ATOM 404 O ALA A 48 -10.845 -0.975 -2.226 1.00 0.00 O ATOM 405 CB ALA A 48 -8.348 -2.277 -3.841 1.00 0.00 C ATOM 0 H ALA A 48 -6.669 -2.168 -2.100 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.574 -0.289 -3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -9.228 -2.209 -4.480 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.461 -2.006 -4.414 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.245 -3.298 -3.474 1.00 0.00 H new ATOM 411 N GLY A 49 -9.787 -2.385 -0.820 1.00 0.00 N ATOM 412 CA GLY A 49 -10.917 -2.681 0.080 1.00 0.00 C ATOM 413 C GLY A 49 -10.751 -2.043 1.449 1.00 0.00 C ATOM 414 O GLY A 49 -10.043 -2.616 2.301 1.00 0.00 O ATOM 415 OXT GLY A 49 -11.310 -0.945 1.657 1.00 0.00 O ATOM 0 H GLY A 49 -8.934 -2.871 -0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.842 -2.325 -0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -11.013 -3.761 0.195 1.00 0.00 H new