USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 23 LYS NZ :NH3+ -171:sc= 0.949 (180deg=-0.775) USER MOD Set 1.2: A 24 SER OG : rot -160:sc= 0.518 USER MOD Set 1.3: A 28 TYR OH : rot 180:sc= 0.38 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0931 (180deg=-0.0931) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 81:sc= 1.2 USER MOD Single : A 16 SER OG : rot 109:sc= 0.625 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.053) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.389 5.601 -0.386 1.00 0.00 N ATOM 2 CA GLY A 1 7.953 6.694 0.464 1.00 0.00 C ATOM 3 C GLY A 1 6.615 7.293 0.059 1.00 0.00 C ATOM 4 O GLY A 1 5.918 7.867 0.893 1.00 0.00 O ATOM 0 H2 GLY A 1 9.306 5.244 -0.050 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.884 6.337 1.492 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.710 7.478 0.449 1.00 0.00 H new ATOM 8 N ILE A 2 6.255 7.174 -1.211 1.00 0.00 N ATOM 9 CA ILE A 2 4.996 7.731 -1.696 1.00 0.00 C ATOM 10 C ILE A 2 3.908 6.665 -1.729 1.00 0.00 C ATOM 11 O ILE A 2 4.100 5.604 -2.317 1.00 0.00 O ATOM 12 CB ILE A 2 5.166 8.339 -3.110 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.254 9.420 -3.102 1.00 0.00 C ATOM 14 CG2 ILE A 2 3.848 8.911 -3.619 1.00 0.00 C ATOM 15 CD1 ILE A 2 5.971 10.571 -2.158 1.00 0.00 C ATOM 0 H ILE A 2 6.812 6.700 -1.922 1.00 0.00 H new ATOM 0 HA ILE A 2 4.700 8.521 -1.005 1.00 0.00 H new ATOM 0 HB ILE A 2 5.473 7.542 -3.787 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.204 8.963 -2.827 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.370 9.812 -4.112 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.994 9.332 -4.614 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.101 8.118 -3.667 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.505 9.692 -2.941 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.786 11.293 -2.210 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.038 11.056 -2.445 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.885 10.193 -1.139 1.00 0.00 H new ATOM 27 N PRO A 3 2.751 6.923 -1.095 1.00 0.00 N ATOM 28 CA PRO A 3 1.643 5.968 -1.066 1.00 0.00 C ATOM 29 C PRO A 3 1.178 5.581 -2.457 1.00 0.00 C ATOM 30 O PRO A 3 0.925 6.436 -3.304 1.00 0.00 O ATOM 31 CB PRO A 3 0.530 6.718 -0.336 1.00 0.00 C ATOM 32 CG PRO A 3 1.243 7.729 0.476 1.00 0.00 C ATOM 33 CD PRO A 3 2.427 8.151 -0.352 1.00 0.00 C ATOM 0 HA PRO A 3 1.935 5.035 -0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.161 7.186 -1.037 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.058 6.047 0.290 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.598 8.579 0.699 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.561 7.311 1.431 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.181 8.976 -1.020 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.260 8.481 0.269 1.00 0.00 H new ATOM 41 N CYS A 4 1.061 4.286 -2.674 1.00 0.00 N ATOM 42 CA CYS A 4 0.621 3.752 -3.947 1.00 0.00 C ATOM 43 C CYS A 4 -0.870 4.004 -4.147 1.00 0.00 C ATOM 44 O CYS A 4 -1.416 3.763 -5.220 1.00 0.00 O ATOM 45 CB CYS A 4 0.917 2.256 -4.003 1.00 0.00 C ATOM 46 SG CYS A 4 2.638 1.851 -3.576 1.00 0.00 S ATOM 0 H CYS A 4 1.268 3.575 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 4 1.162 4.255 -4.748 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.247 1.734 -3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.701 1.887 -5.006 1.00 0.00 H new ATOM 51 N GLY A 5 -1.526 4.486 -3.095 1.00 0.00 N ATOM 52 CA GLY A 5 -2.944 4.761 -3.168 1.00 0.00 C ATOM 53 C GLY A 5 -3.775 3.628 -2.609 1.00 0.00 C ATOM 54 O GLY A 5 -4.853 3.852 -2.061 1.00 0.00 O ATOM 0 H GLY A 5 -1.096 4.690 -2.193 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.164 5.676 -2.618 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.225 4.938 -4.206 1.00 0.00 H new ATOM 58 N GLU A 6 -3.270 2.409 -2.736 1.00 0.00 N ATOM 59 CA GLU A 6 -3.967 1.247 -2.235 1.00 0.00 C ATOM 60 C GLU A 6 -3.870 1.175 -0.725 1.00 0.00 C ATOM 61 O GLU A 6 -2.835 1.489 -0.129 1.00 0.00 O ATOM 62 CB GLU A 6 -3.409 -0.032 -2.840 1.00 0.00 C ATOM 63 CG GLU A 6 -3.773 -0.256 -4.295 1.00 0.00 C ATOM 64 CD GLU A 6 -3.191 -1.551 -4.830 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.952 -1.653 -4.925 1.00 0.00 O ATOM 66 OE2 GLU A 6 -3.962 -2.483 -5.123 1.00 0.00 O ATOM 0 H GLU A 6 -2.377 2.205 -3.184 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.014 1.343 -2.524 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.323 -0.017 -2.749 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.766 -0.880 -2.256 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.858 -0.275 -4.399 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.410 0.580 -4.893 1.00 0.00 H new ATOM 73 N SER A 7 -4.953 0.750 -0.126 1.00 0.00 N ATOM 74 CA SER A 7 -5.031 0.607 1.314 1.00 0.00 C ATOM 75 C SER A 7 -5.070 -0.869 1.690 1.00 0.00 C ATOM 76 O SER A 7 -5.883 -1.631 1.170 1.00 0.00 O ATOM 77 CB SER A 7 -6.276 1.311 1.843 1.00 0.00 C ATOM 78 OG SER A 7 -6.473 2.553 1.188 1.00 0.00 O ATOM 0 H SER A 7 -5.808 0.492 -0.619 1.00 0.00 H new ATOM 0 HA SER A 7 -4.149 1.064 1.762 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.149 0.675 1.695 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.178 1.473 2.916 1.00 0.00 H new ATOM 0 HG SER A 7 -7.278 2.986 1.542 1.00 0.00 H new ATOM 84 N CYS A 8 -4.200 -1.262 2.600 1.00 0.00 N ATOM 85 CA CYS A 8 -4.134 -2.644 3.055 1.00 0.00 C ATOM 86 C CYS A 8 -4.969 -2.837 4.317 1.00 0.00 C ATOM 87 O CYS A 8 -4.508 -3.409 5.302 1.00 0.00 O ATOM 88 CB CYS A 8 -2.678 -3.043 3.301 1.00 0.00 C ATOM 89 SG CYS A 8 -1.670 -1.726 4.059 1.00 0.00 S ATOM 0 H CYS A 8 -3.523 -0.641 3.044 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.547 -3.289 2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.656 -3.921 3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.226 -3.333 2.353 1.00 0.00 H new ATOM 94 N VAL A 9 -6.198 -2.338 4.280 1.00 0.00 N ATOM 95 CA VAL A 9 -7.098 -2.439 5.421 1.00 0.00 C ATOM 96 C VAL A 9 -7.754 -3.816 5.496 1.00 0.00 C ATOM 97 O VAL A 9 -7.658 -4.505 6.507 1.00 0.00 O ATOM 98 CB VAL A 9 -8.207 -1.365 5.358 1.00 0.00 C ATOM 99 CG1 VAL A 9 -9.020 -1.351 6.644 1.00 0.00 C ATOM 100 CG2 VAL A 9 -7.615 0.008 5.080 1.00 0.00 C ATOM 0 H VAL A 9 -6.594 -1.859 3.471 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.490 -2.281 6.311 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.876 -1.619 4.536 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.795 -0.587 6.576 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.484 -2.326 6.792 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.365 -1.130 7.486 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.415 0.748 5.040 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.917 0.271 5.875 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.089 -0.009 4.126 1.00 0.00 H new ATOM 110 N TRP A 10 -8.444 -4.194 4.427 1.00 0.00 N ATOM 111 CA TRP A 10 -9.143 -5.471 4.381 1.00 0.00 C ATOM 112 C TRP A 10 -8.334 -6.531 3.641 1.00 0.00 C ATOM 113 O TRP A 10 -8.352 -7.705 4.003 1.00 0.00 O ATOM 114 CB TRP A 10 -10.503 -5.299 3.700 1.00 0.00 C ATOM 115 CG TRP A 10 -11.352 -4.223 4.311 1.00 0.00 C ATOM 116 CD1 TRP A 10 -11.373 -2.900 3.973 1.00 0.00 C ATOM 117 CD2 TRP A 10 -12.290 -4.379 5.379 1.00 0.00 C ATOM 118 NE1 TRP A 10 -12.277 -2.227 4.758 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.852 -3.114 5.631 1.00 0.00 C ATOM 120 CE3 TRP A 10 -12.712 -5.469 6.143 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -13.815 -2.910 6.617 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -13.667 -5.266 7.122 1.00 0.00 C ATOM 123 CH2 TRP A 10 -14.209 -3.996 7.350 1.00 0.00 C ATOM 0 H TRP A 10 -8.534 -3.633 3.580 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.282 -5.807 5.408 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.345 -5.070 2.646 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.043 -6.245 3.744 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.767 -2.449 3.201 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.486 -1.230 4.701 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.300 -6.453 5.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.235 -1.931 6.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.000 -6.101 7.720 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.954 -3.870 8.121 1.00 0.00 H new ATOM 134 N ILE A 11 -7.648 -6.114 2.590 1.00 0.00 N ATOM 135 CA ILE A 11 -6.859 -7.029 1.782 1.00 0.00 C ATOM 136 C ILE A 11 -5.611 -6.326 1.249 1.00 0.00 C ATOM 137 O ILE A 11 -5.674 -5.158 0.864 1.00 0.00 O ATOM 138 CB ILE A 11 -7.709 -7.587 0.606 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.884 -8.527 -0.281 1.00 0.00 C ATOM 140 CG2 ILE A 11 -8.297 -6.449 -0.222 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.680 -9.170 -1.398 1.00 0.00 C ATOM 0 H ILE A 11 -7.622 -5.144 2.275 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.547 -7.864 2.410 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.529 -8.164 1.034 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.055 -7.968 -0.714 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.450 -9.310 0.341 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.888 -6.862 -1.040 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.934 -5.831 0.410 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.490 -5.840 -0.629 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.028 -9.820 -1.981 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.494 -9.758 -0.973 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.092 -8.395 -2.044 1.00 0.00 H new ATOM 153 N PRO A 12 -4.454 -7.018 1.252 1.00 0.00 N ATOM 154 CA PRO A 12 -3.189 -6.453 0.780 1.00 0.00 C ATOM 155 C PRO A 12 -3.287 -5.883 -0.629 1.00 0.00 C ATOM 156 O PRO A 12 -4.007 -6.403 -1.482 1.00 0.00 O ATOM 157 CB PRO A 12 -2.206 -7.626 0.804 1.00 0.00 C ATOM 158 CG PRO A 12 -3.030 -8.849 1.045 1.00 0.00 C ATOM 159 CD PRO A 12 -4.282 -8.394 1.738 1.00 0.00 C ATOM 0 HA PRO A 12 -2.882 -5.618 1.410 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.664 -7.700 -0.139 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.462 -7.496 1.590 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.267 -9.348 0.105 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.487 -9.567 1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.135 -9.021 1.481 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.177 -8.428 2.822 1.00 0.00 H new ATOM 167 N CYS A 13 -2.561 -4.804 -0.843 1.00 0.00 N ATOM 168 CA CYS A 13 -2.541 -4.110 -2.121 1.00 0.00 C ATOM 169 C CYS A 13 -1.932 -4.969 -3.223 1.00 0.00 C ATOM 170 O CYS A 13 -1.022 -5.764 -2.973 1.00 0.00 O ATOM 171 CB CYS A 13 -1.742 -2.828 -1.962 1.00 0.00 C ATOM 172 SG CYS A 13 -2.157 -1.915 -0.442 1.00 0.00 S ATOM 0 H CYS A 13 -1.964 -4.379 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.567 -3.889 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.679 -3.067 -1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.920 -2.186 -2.825 1.00 0.00 H new ATOM 177 N ILE A 14 -2.424 -4.794 -4.440 1.00 0.00 N ATOM 178 CA ILE A 14 -1.924 -5.540 -5.583 1.00 0.00 C ATOM 179 C ILE A 14 -0.541 -5.029 -5.986 1.00 0.00 C ATOM 180 O ILE A 14 0.343 -5.806 -6.355 1.00 0.00 O ATOM 181 CB ILE A 14 -2.887 -5.434 -6.788 1.00 0.00 C ATOM 182 CG1 ILE A 14 -4.293 -5.905 -6.395 1.00 0.00 C ATOM 183 CG2 ILE A 14 -2.367 -6.241 -7.972 1.00 0.00 C ATOM 184 CD1 ILE A 14 -4.345 -7.337 -5.899 1.00 0.00 C ATOM 0 H ILE A 14 -3.173 -4.138 -4.661 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.853 -6.587 -5.290 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.942 -4.387 -7.087 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.682 -5.247 -5.618 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.953 -5.805 -7.257 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.062 -6.151 -8.807 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.390 -5.861 -8.270 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.277 -7.289 -7.687 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.372 -7.596 -5.641 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.988 -8.006 -6.682 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.713 -7.440 -5.017 1.00 0.00 H new ATOM 196 N SER A 15 -0.363 -3.715 -5.911 1.00 0.00 N ATOM 197 CA SER A 15 0.899 -3.080 -6.272 1.00 0.00 C ATOM 198 C SER A 15 2.021 -3.417 -5.284 1.00 0.00 C ATOM 199 O SER A 15 3.170 -3.032 -5.490 1.00 0.00 O ATOM 200 CB SER A 15 0.713 -1.566 -6.355 1.00 0.00 C ATOM 201 OG SER A 15 -0.446 -1.242 -7.099 1.00 0.00 O ATOM 0 H SER A 15 -1.084 -3.064 -5.600 1.00 0.00 H new ATOM 0 HA SER A 15 1.195 -3.470 -7.246 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.634 -1.149 -5.351 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.588 -1.113 -6.821 1.00 0.00 H new ATOM 0 HG SER A 15 -1.237 -1.326 -6.526 1.00 0.00 H new ATOM 207 N SER A 16 1.698 -4.135 -4.215 1.00 0.00 N ATOM 208 CA SER A 16 2.704 -4.510 -3.224 1.00 0.00 C ATOM 209 C SER A 16 3.832 -5.309 -3.877 1.00 0.00 C ATOM 210 O SER A 16 4.996 -5.187 -3.502 1.00 0.00 O ATOM 211 CB SER A 16 2.068 -5.329 -2.101 1.00 0.00 C ATOM 212 OG SER A 16 0.934 -4.668 -1.569 1.00 0.00 O ATOM 0 H SER A 16 0.756 -4.468 -4.011 1.00 0.00 H new ATOM 0 HA SER A 16 3.122 -3.596 -2.802 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.777 -6.309 -2.480 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.799 -5.498 -1.310 1.00 0.00 H new ATOM 0 HG SER A 16 0.122 -5.148 -1.834 1.00 0.00 H new ATOM 218 N ALA A 17 3.470 -6.122 -4.861 1.00 0.00 N ATOM 219 CA ALA A 17 4.432 -6.953 -5.573 1.00 0.00 C ATOM 220 C ALA A 17 5.464 -6.129 -6.340 1.00 0.00 C ATOM 221 O ALA A 17 6.606 -6.552 -6.500 1.00 0.00 O ATOM 222 CB ALA A 17 3.707 -7.899 -6.518 1.00 0.00 C ATOM 0 H ALA A 17 2.509 -6.224 -5.186 1.00 0.00 H new ATOM 0 HA ALA A 17 4.976 -7.529 -4.824 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.435 -8.515 -7.045 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.035 -8.540 -5.947 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.131 -7.321 -7.240 1.00 0.00 H new ATOM 228 N ILE A 18 5.059 -4.969 -6.834 1.00 0.00 N ATOM 229 CA ILE A 18 5.961 -4.126 -7.604 1.00 0.00 C ATOM 230 C ILE A 18 6.793 -3.191 -6.722 1.00 0.00 C ATOM 231 O ILE A 18 7.539 -2.352 -7.237 1.00 0.00 O ATOM 232 CB ILE A 18 5.208 -3.297 -8.667 1.00 0.00 C ATOM 233 CG1 ILE A 18 4.338 -2.220 -8.015 1.00 0.00 C ATOM 234 CG2 ILE A 18 4.363 -4.209 -9.546 1.00 0.00 C ATOM 235 CD1 ILE A 18 3.663 -1.298 -9.006 1.00 0.00 C ATOM 0 H ILE A 18 4.119 -4.592 -6.717 1.00 0.00 H new ATOM 0 HA ILE A 18 6.642 -4.812 -8.107 1.00 0.00 H new ATOM 0 HB ILE A 18 5.947 -2.795 -9.291 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.575 -2.703 -7.404 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.956 -1.625 -7.342 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.838 -3.612 -10.291 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.008 -4.930 -10.048 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.638 -4.739 -8.929 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.064 -0.562 -8.469 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.420 -0.786 -9.601 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.018 -1.880 -9.664 1.00 0.00 H new ATOM 247 N GLY A 19 6.693 -3.336 -5.404 1.00 0.00 N ATOM 248 CA GLY A 19 7.486 -2.492 -4.526 1.00 0.00 C ATOM 249 C GLY A 19 6.710 -1.870 -3.380 1.00 0.00 C ATOM 250 O GLY A 19 7.310 -1.404 -2.412 1.00 0.00 O ATOM 0 H GLY A 19 6.089 -4.010 -4.934 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.304 -3.084 -4.115 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.936 -1.695 -5.118 1.00 0.00 H new ATOM 254 N CYS A 20 5.390 -1.825 -3.485 1.00 0.00 N ATOM 255 CA CYS A 20 4.578 -1.220 -2.435 1.00 0.00 C ATOM 256 C CYS A 20 4.620 -2.034 -1.147 1.00 0.00 C ATOM 257 O CYS A 20 4.584 -3.261 -1.162 1.00 0.00 O ATOM 258 CB CYS A 20 3.134 -1.051 -2.889 1.00 0.00 C ATOM 259 SG CYS A 20 2.942 0.005 -4.360 1.00 0.00 S ATOM 0 H CYS A 20 4.862 -2.195 -4.275 1.00 0.00 H new ATOM 0 HA CYS A 20 5.005 -0.238 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.713 -2.034 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.553 -0.626 -2.070 1.00 0.00 H new ATOM 264 N SER A 21 4.691 -1.327 -0.039 1.00 0.00 N ATOM 265 CA SER A 21 4.734 -1.940 1.275 1.00 0.00 C ATOM 266 C SER A 21 3.614 -1.377 2.143 1.00 0.00 C ATOM 267 O SER A 21 3.377 -0.168 2.153 1.00 0.00 O ATOM 268 CB SER A 21 6.092 -1.681 1.927 1.00 0.00 C ATOM 269 OG SER A 21 7.150 -2.059 1.062 1.00 0.00 O ATOM 0 H SER A 21 4.721 -0.308 -0.022 1.00 0.00 H new ATOM 0 HA SER A 21 4.595 -3.016 1.174 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.183 -0.624 2.179 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.164 -2.239 2.861 1.00 0.00 H new ATOM 0 HG SER A 21 8.009 -1.883 1.499 1.00 0.00 H new ATOM 275 N CYS A 22 2.922 -2.255 2.853 1.00 0.00 N ATOM 276 CA CYS A 22 1.819 -1.851 3.716 1.00 0.00 C ATOM 277 C CYS A 22 2.326 -1.077 4.929 1.00 0.00 C ATOM 278 O CYS A 22 3.178 -1.560 5.674 1.00 0.00 O ATOM 279 CB CYS A 22 1.037 -3.086 4.174 1.00 0.00 C ATOM 280 SG CYS A 22 -0.377 -2.721 5.264 1.00 0.00 S ATOM 0 H CYS A 22 3.105 -3.258 2.849 1.00 0.00 H new ATOM 0 HA CYS A 22 1.161 -1.196 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.674 -3.618 3.294 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.718 -3.759 4.695 1.00 0.00 H new ATOM 285 N LYS A 23 1.795 0.121 5.121 1.00 0.00 N ATOM 286 CA LYS A 23 2.181 0.962 6.243 1.00 0.00 C ATOM 287 C LYS A 23 0.991 1.784 6.715 1.00 0.00 C ATOM 288 O LYS A 23 0.449 2.590 5.964 1.00 0.00 O ATOM 289 CB LYS A 23 3.321 1.906 5.851 1.00 0.00 C ATOM 290 CG LYS A 23 3.578 2.988 6.889 1.00 0.00 C ATOM 291 CD LYS A 23 4.260 4.201 6.284 1.00 0.00 C ATOM 292 CE LYS A 23 4.034 5.440 7.137 1.00 0.00 C ATOM 293 NZ LYS A 23 2.583 5.764 7.277 1.00 0.00 N ATOM 0 H LYS A 23 1.091 0.534 4.510 1.00 0.00 H new ATOM 0 HA LYS A 23 2.522 0.312 7.049 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.232 1.326 5.705 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.085 2.375 4.896 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.633 3.290 7.340 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.198 2.584 7.689 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.329 4.011 6.189 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.877 4.373 5.278 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.468 5.285 8.125 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.554 6.288 6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.477 6.693 7.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.140 5.787 6.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.120 5.038 7.860 1.00 0.00 H new ATOM 307 N SER A 24 0.602 1.589 7.968 1.00 0.00 N ATOM 308 CA SER A 24 -0.513 2.319 8.550 1.00 0.00 C ATOM 309 C SER A 24 -1.789 2.118 7.727 1.00 0.00 C ATOM 310 O SER A 24 -2.551 3.059 7.531 1.00 0.00 O ATOM 311 CB SER A 24 -0.166 3.806 8.627 1.00 0.00 C ATOM 312 OG SER A 24 1.117 4.011 9.208 1.00 0.00 O ATOM 0 H SER A 24 1.047 0.926 8.603 1.00 0.00 H new ATOM 0 HA SER A 24 -0.695 1.935 9.554 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.187 4.238 7.627 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.921 4.327 9.216 1.00 0.00 H new ATOM 0 HG SER A 24 1.185 4.933 9.534 1.00 0.00 H new ATOM 318 N LYS A 25 -1.985 0.879 7.252 1.00 0.00 N ATOM 319 CA LYS A 25 -3.145 0.472 6.432 1.00 0.00 C ATOM 320 C LYS A 25 -3.088 1.063 5.026 1.00 0.00 C ATOM 321 O LYS A 25 -4.032 0.948 4.245 1.00 0.00 O ATOM 322 CB LYS A 25 -4.475 0.821 7.120 1.00 0.00 C ATOM 323 CG LYS A 25 -5.096 2.155 6.706 1.00 0.00 C ATOM 324 CD LYS A 25 -6.315 2.497 7.547 1.00 0.00 C ATOM 325 CE LYS A 25 -5.941 2.747 8.999 1.00 0.00 C ATOM 326 NZ LYS A 25 -7.124 3.123 9.820 1.00 0.00 N ATOM 0 H LYS A 25 -1.332 0.115 7.428 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.093 -0.612 6.333 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.191 0.026 6.913 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.315 0.833 8.198 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.354 2.947 6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.380 2.113 5.655 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.803 3.382 7.139 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.036 1.682 7.492 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.481 1.851 9.415 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.196 3.541 9.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.827 3.285 10.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.549 3.993 9.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.824 2.355 9.792 1.00 0.00 H new ATOM 340 N VAL A 26 -1.965 1.663 4.702 1.00 0.00 N ATOM 341 CA VAL A 26 -1.758 2.254 3.388 1.00 0.00 C ATOM 342 C VAL A 26 -0.456 1.748 2.783 1.00 0.00 C ATOM 343 O VAL A 26 0.583 1.776 3.425 1.00 0.00 O ATOM 344 CB VAL A 26 -1.690 3.797 3.454 1.00 0.00 C ATOM 345 CG1 VAL A 26 -1.628 4.395 2.056 1.00 0.00 C ATOM 346 CG2 VAL A 26 -2.864 4.372 4.228 1.00 0.00 C ATOM 0 H VAL A 26 -1.170 1.758 5.334 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.609 1.962 2.772 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.777 4.064 3.986 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.581 5.482 2.127 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.741 4.026 1.541 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.518 4.106 1.497 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.785 5.459 4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.796 4.088 3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.855 3.982 5.246 1.00 0.00 H new ATOM 356 N CYS A 27 -0.506 1.292 1.554 1.00 0.00 N ATOM 357 CA CYS A 27 0.691 0.804 0.889 1.00 0.00 C ATOM 358 C CYS A 27 1.477 1.959 0.275 1.00 0.00 C ATOM 359 O CYS A 27 0.928 2.760 -0.479 1.00 0.00 O ATOM 360 CB CYS A 27 0.321 -0.221 -0.179 1.00 0.00 C ATOM 361 SG CYS A 27 -0.378 -1.754 0.506 1.00 0.00 S ATOM 0 H CYS A 27 -1.356 1.246 0.992 1.00 0.00 H new ATOM 0 HA CYS A 27 1.325 0.320 1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.400 0.224 -0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.209 -0.464 -0.763 1.00 0.00 H new ATOM 366 N TYR A 28 2.761 2.038 0.602 1.00 0.00 N ATOM 367 CA TYR A 28 3.637 3.078 0.092 1.00 0.00 C ATOM 368 C TYR A 28 4.715 2.459 -0.778 1.00 0.00 C ATOM 369 O TYR A 28 5.105 1.314 -0.570 1.00 0.00 O ATOM 370 CB TYR A 28 4.339 3.828 1.222 1.00 0.00 C ATOM 371 CG TYR A 28 3.448 4.601 2.171 1.00 0.00 C ATOM 372 CD1 TYR A 28 2.475 3.977 2.929 1.00 0.00 C ATOM 373 CD2 TYR A 28 3.628 5.961 2.338 1.00 0.00 C ATOM 374 CE1 TYR A 28 1.706 4.684 3.830 1.00 0.00 C ATOM 375 CE2 TYR A 28 2.858 6.683 3.230 1.00 0.00 C ATOM 376 CZ TYR A 28 1.901 6.035 3.978 1.00 0.00 C ATOM 377 OH TYR A 28 1.146 6.737 4.891 1.00 0.00 O ATOM 0 H TYR A 28 3.222 1.380 1.230 1.00 0.00 H new ATOM 0 HA TYR A 28 3.016 3.771 -0.475 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.915 3.108 1.804 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.052 4.524 0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.314 2.915 2.814 1.00 0.00 H new ATOM 0 HD2 TYR A 28 4.385 6.470 1.760 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.954 4.177 4.416 1.00 0.00 H new ATOM 0 HE2 TYR A 28 3.006 7.747 3.339 1.00 0.00 H new ATOM 0 HH TYR A 28 1.407 7.681 4.874 1.00 0.00 H new ATOM 387 N ARG A 29 5.223 3.228 -1.714 1.00 0.00 N ATOM 388 CA ARG A 29 6.291 2.769 -2.578 1.00 0.00 C ATOM 389 C ARG A 29 7.318 3.873 -2.703 1.00 0.00 C ATOM 390 O ARG A 29 7.019 4.951 -3.214 1.00 0.00 O ATOM 391 CB ARG A 29 5.771 2.375 -3.959 1.00 0.00 C ATOM 392 CG ARG A 29 6.809 1.672 -4.810 1.00 0.00 C ATOM 393 CD ARG A 29 6.246 1.288 -6.166 1.00 0.00 C ATOM 394 NE ARG A 29 7.174 0.447 -6.921 1.00 0.00 N ATOM 395 CZ ARG A 29 8.314 0.873 -7.469 1.00 0.00 C ATOM 396 NH1 ARG A 29 8.650 2.161 -7.418 1.00 0.00 N ATOM 397 NH2 ARG A 29 9.113 0.004 -8.080 1.00 0.00 N ATOM 0 H ARG A 29 4.912 4.182 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 29 6.741 1.879 -2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.905 1.723 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.429 3.269 -4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.673 2.323 -4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.160 0.778 -4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.303 0.758 -6.031 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.026 2.190 -6.737 1.00 0.00 H new ATOM 0 HE ARG A 29 6.932 -0.537 -7.037 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.034 2.831 -6.957 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.523 2.477 -7.840 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.853 -0.981 -8.128 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.986 0.322 -8.501 1.00 0.00 H new ATOM 411 N ASN A 30 8.518 3.605 -2.203 1.00 0.00 N ATOM 412 CA ASN A 30 9.606 4.578 -2.224 1.00 0.00 C ATOM 413 C ASN A 30 9.207 5.818 -1.415 1.00 0.00 C ATOM 414 O ASN A 30 9.634 6.931 -1.702 1.00 0.00 O ATOM 415 CB ASN A 30 9.961 4.953 -3.673 1.00 0.00 C ATOM 416 CG ASN A 30 11.356 5.547 -3.838 1.00 0.00 C ATOM 417 OD1 ASN A 30 11.778 5.841 -4.953 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.083 5.722 -2.743 1.00 0.00 N ATOM 0 H ASN A 30 8.765 2.713 -1.774 1.00 0.00 H new ATOM 0 HA ASN A 30 10.492 4.137 -1.767 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.880 4.063 -4.297 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.227 5.669 -4.042 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.023 6.112 -2.812 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.702 5.467 -1.832 1.00 0.00 H new TER 425 ASN A 30