USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 173 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 Single : A 1 CYS N :NH3+ -146:sc= 0.721 (180deg=0.17) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.187 X(o=-0.19,f=-0.18) USER MOD Single : A 18 ASN :FLIP amide:sc= 0.0433 F(o=-1.2,f=0.043) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.177 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.624 -0.165 9.755 1.00 21.11 N ATOM 2 CA CYS A 1 2.398 0.102 8.339 1.00 10.33 C ATOM 3 C CYS A 1 3.638 -0.238 7.517 1.00 64.11 C ATOM 4 O CYS A 1 4.734 -0.386 8.057 1.00 61.11 O ATOM 5 CB CYS A 1 2.021 1.570 8.130 1.00 31.24 C ATOM 6 SG CYS A 1 2.995 2.738 9.133 1.00 63.00 S ATOM 0 H1 CYS A 1 1.738 -0.490 10.193 1.00 21.11 H new ATOM 0 H2 CYS A 1 3.351 -0.901 9.858 1.00 21.11 H new ATOM 0 H3 CYS A 1 2.944 0.706 10.226 1.00 21.11 H new ATOM 0 HA CYS A 1 1.576 -0.529 8.002 1.00 10.33 H new ATOM 0 HB2 CYS A 1 2.147 1.820 7.076 1.00 31.24 H new ATOM 0 HB3 CYS A 1 0.964 1.700 8.364 1.00 31.24 H new ATOM 13 N LYS A 2 3.456 -0.361 6.207 1.00 5.02 N ATOM 14 CA LYS A 2 4.558 -0.682 5.307 1.00 14.21 C ATOM 15 C LYS A 2 5.443 0.538 5.074 1.00 12.21 C ATOM 16 O LYS A 2 5.323 1.546 5.770 1.00 32.01 O ATOM 17 CB LYS A 2 4.020 -1.197 3.971 1.00 61.34 C ATOM 18 CG LYS A 2 2.898 -2.211 4.117 1.00 10.11 C ATOM 19 CD LYS A 2 3.364 -3.456 4.855 1.00 64.23 C ATOM 20 CE LYS A 2 3.034 -3.382 6.337 1.00 72.01 C ATOM 21 NZ LYS A 2 2.374 -4.627 6.821 1.00 43.13 N ATOM 0 H LYS A 2 2.555 -0.243 5.744 1.00 5.02 H new ATOM 0 HA LYS A 2 5.159 -1.462 5.774 1.00 14.21 H new ATOM 0 HB2 LYS A 2 3.661 -0.352 3.384 1.00 61.34 H new ATOM 0 HB3 LYS A 2 4.837 -1.650 3.410 1.00 61.34 H new ATOM 0 HG2 LYS A 2 2.065 -1.758 4.655 1.00 10.11 H new ATOM 0 HG3 LYS A 2 2.527 -2.489 3.131 1.00 10.11 H new ATOM 0 HD2 LYS A 2 2.891 -4.336 4.420 1.00 64.23 H new ATOM 0 HD3 LYS A 2 4.440 -3.575 4.726 1.00 64.23 H new ATOM 0 HE2 LYS A 2 3.949 -3.212 6.905 1.00 72.01 H new ATOM 0 HE3 LYS A 2 2.381 -2.529 6.522 1.00 72.01 H new ATOM 0 HZ1 LYS A 2 2.165 -4.537 7.836 1.00 43.13 H new ATOM 0 HZ2 LYS A 2 1.488 -4.777 6.297 1.00 43.13 H new ATOM 0 HZ3 LYS A 2 3.007 -5.438 6.668 1.00 43.13 H new ATOM 35 N SER A 3 6.332 0.440 4.090 1.00 12.33 N ATOM 36 CA SER A 3 7.239 1.535 3.767 1.00 54.32 C ATOM 37 C SER A 3 7.063 1.977 2.318 1.00 75.33 C ATOM 38 O SER A 3 7.885 2.713 1.777 1.00 43.34 O ATOM 39 CB SER A 3 8.689 1.113 4.011 1.00 61.43 C ATOM 40 OG SER A 3 9.081 1.381 5.345 1.00 31.24 O ATOM 0 H SER A 3 6.443 -0.387 3.503 1.00 12.33 H new ATOM 0 HA SER A 3 6.999 2.377 4.417 1.00 54.32 H new ATOM 0 HB2 SER A 3 8.801 0.049 3.803 1.00 61.43 H new ATOM 0 HB3 SER A 3 9.346 1.644 3.322 1.00 61.43 H new ATOM 0 HG SER A 3 10.011 1.101 5.475 1.00 31.24 H new ATOM 46 N GLY A 4 5.980 1.520 1.694 1.00 4.02 N ATOM 47 CA GLY A 4 5.714 1.878 0.313 1.00 20.52 C ATOM 48 C GLY A 4 6.281 0.870 -0.667 1.00 74.13 C ATOM 49 O GLY A 4 7.243 0.169 -0.360 1.00 34.24 O ATOM 0 H GLY A 4 5.283 0.909 2.120 1.00 4.02 H new ATOM 0 HA2 GLY A 4 4.637 1.960 0.163 1.00 20.52 H new ATOM 0 HA3 GLY A 4 6.140 2.860 0.107 1.00 20.52 H new ATOM 53 N GLY A 5 5.680 0.795 -1.850 1.00 60.33 N ATOM 54 CA GLY A 5 6.143 -0.139 -2.860 1.00 1.31 C ATOM 55 C GLY A 5 6.310 -1.544 -2.316 1.00 70.42 C ATOM 56 O GLY A 5 7.325 -2.195 -2.561 1.00 13.10 O ATOM 0 H GLY A 5 4.880 1.364 -2.127 1.00 60.33 H new ATOM 0 HA2 GLY A 5 5.434 -0.155 -3.688 1.00 1.31 H new ATOM 0 HA3 GLY A 5 7.095 0.207 -3.262 1.00 1.31 H new ATOM 60 N ALA A 6 5.311 -2.013 -1.576 1.00 13.43 N ATOM 61 CA ALA A 6 5.350 -3.350 -0.996 1.00 4.33 C ATOM 62 C ALA A 6 4.020 -4.070 -1.186 1.00 13.12 C ATOM 63 O ALA A 6 2.962 -3.443 -1.205 1.00 41.53 O ATOM 64 CB ALA A 6 5.707 -3.274 0.482 1.00 43.04 C ATOM 0 H ALA A 6 4.464 -1.486 -1.364 1.00 13.43 H new ATOM 0 HA ALA A 6 6.119 -3.922 -1.515 1.00 4.33 H new ATOM 0 HB1 ALA A 6 5.733 -4.279 0.902 1.00 43.04 H new ATOM 0 HB2 ALA A 6 6.686 -2.808 0.596 1.00 43.04 H new ATOM 0 HB3 ALA A 6 4.959 -2.680 1.007 1.00 43.04 H new ATOM 70 N TRP A 7 4.083 -5.389 -1.325 1.00 51.13 N ATOM 71 CA TRP A 7 2.881 -6.195 -1.513 1.00 45.02 C ATOM 72 C TRP A 7 1.978 -6.121 -0.287 1.00 73.40 C ATOM 73 O TRP A 7 2.425 -6.339 0.839 1.00 42.41 O ATOM 74 CB TRP A 7 3.258 -7.650 -1.798 1.00 54.11 C ATOM 75 CG TRP A 7 2.507 -8.243 -2.952 1.00 31.21 C ATOM 76 CD1 TRP A 7 2.896 -8.260 -4.261 1.00 51.33 C ATOM 77 CD2 TRP A 7 1.237 -8.903 -2.899 1.00 44.40 C ATOM 78 NE1 TRP A 7 1.944 -8.890 -5.026 1.00 33.12 N ATOM 79 CE2 TRP A 7 0.917 -9.295 -4.214 1.00 70.50 C ATOM 80 CE3 TRP A 7 0.341 -9.203 -1.870 1.00 23.21 C ATOM 81 CZ2 TRP A 7 -0.261 -9.970 -4.523 1.00 55.04 C ATOM 82 CZ3 TRP A 7 -0.828 -9.872 -2.178 1.00 51.24 C ATOM 83 CH2 TRP A 7 -1.120 -10.250 -3.496 1.00 50.31 C ATOM 0 H TRP A 7 4.952 -5.923 -1.311 1.00 51.13 H new ATOM 0 HA TRP A 7 2.335 -5.794 -2.367 1.00 45.02 H new ATOM 0 HB2 TRP A 7 4.327 -7.708 -2.002 1.00 54.11 H new ATOM 0 HB3 TRP A 7 3.071 -8.248 -0.906 1.00 54.11 H new ATOM 0 HD1 TRP A 7 3.816 -7.840 -4.639 1.00 51.33 H new ATOM 0 HE1 TRP A 7 1.994 -9.033 -6.035 1.00 33.12 H new ATOM 0 HE3 TRP A 7 0.558 -8.917 -0.851 1.00 23.21 H new ATOM 0 HZ2 TRP A 7 -0.488 -10.262 -5.538 1.00 55.04 H new ATOM 0 HZ3 TRP A 7 -1.528 -10.108 -1.390 1.00 51.24 H new ATOM 0 HH2 TRP A 7 -2.042 -10.773 -3.705 1.00 50.31 H new ATOM 94 N CYS A 8 0.705 -5.813 -0.513 1.00 32.32 N ATOM 95 CA CYS A 8 -0.261 -5.710 0.573 1.00 13.12 C ATOM 96 C CYS A 8 -1.368 -6.750 0.417 1.00 2.44 C ATOM 97 O CYS A 8 -1.634 -7.530 1.330 1.00 54.24 O ATOM 98 CB CYS A 8 -0.867 -4.306 0.615 1.00 63.34 C ATOM 99 SG CYS A 8 -1.226 -3.603 -1.027 1.00 61.42 S ATOM 0 H CYS A 8 0.319 -5.630 -1.439 1.00 32.32 H new ATOM 0 HA CYS A 8 0.263 -5.900 1.510 1.00 13.12 H new ATOM 0 HB2 CYS A 8 -1.789 -4.337 1.195 1.00 63.34 H new ATOM 0 HB3 CYS A 8 -0.182 -3.641 1.141 1.00 63.34 H new ATOM 104 N GLY A 9 -2.009 -6.752 -0.748 1.00 71.41 N ATOM 105 CA GLY A 9 -3.079 -7.698 -1.003 1.00 71.55 C ATOM 106 C GLY A 9 -4.327 -7.394 -0.198 1.00 34.14 C ATOM 107 O GLY A 9 -5.268 -6.781 -0.703 1.00 25.34 O ATOM 0 H GLY A 9 -1.806 -6.116 -1.519 1.00 71.41 H new ATOM 0 HA2 GLY A 9 -3.324 -7.687 -2.065 1.00 71.55 H new ATOM 0 HA3 GLY A 9 -2.734 -8.704 -0.766 1.00 71.55 H new ATOM 111 N PHE A 10 -4.337 -7.825 1.059 1.00 33.44 N ATOM 112 CA PHE A 10 -5.480 -7.599 1.936 1.00 1.31 C ATOM 113 C PHE A 10 -5.739 -6.106 2.117 1.00 73.03 C ATOM 114 O PHE A 10 -6.888 -5.668 2.189 1.00 20.22 O ATOM 115 CB PHE A 10 -5.243 -8.255 3.298 1.00 1.15 C ATOM 116 CG PHE A 10 -4.012 -7.754 3.999 1.00 61.03 C ATOM 117 CD1 PHE A 10 -4.075 -6.652 4.837 1.00 65.22 C ATOM 118 CD2 PHE A 10 -2.792 -8.386 3.820 1.00 24.12 C ATOM 119 CE1 PHE A 10 -2.943 -6.189 5.482 1.00 65.55 C ATOM 120 CE2 PHE A 10 -1.657 -7.928 4.461 1.00 13.45 C ATOM 121 CZ PHE A 10 -1.734 -6.829 5.295 1.00 5.42 C ATOM 0 H PHE A 10 -3.566 -8.333 1.493 1.00 33.44 H new ATOM 0 HA PHE A 10 -6.357 -8.049 1.471 1.00 1.31 H new ATOM 0 HB2 PHE A 10 -6.111 -8.078 3.933 1.00 1.15 H new ATOM 0 HB3 PHE A 10 -5.161 -9.334 3.164 1.00 1.15 H new ATOM 0 HD1 PHE A 10 -5.019 -6.149 4.988 1.00 65.22 H new ATOM 0 HD2 PHE A 10 -2.728 -9.247 3.171 1.00 24.12 H new ATOM 0 HE1 PHE A 10 -3.004 -5.328 6.131 1.00 65.55 H new ATOM 0 HE2 PHE A 10 -0.712 -8.428 4.311 1.00 13.45 H new ATOM 0 HZ PHE A 10 -0.849 -6.471 5.800 1.00 5.42 H new ATOM 131 N ASP A 11 -4.664 -5.330 2.189 1.00 64.01 N ATOM 132 CA ASP A 11 -4.773 -3.885 2.360 1.00 73.01 C ATOM 133 C ASP A 11 -4.292 -3.152 1.112 1.00 21.12 C ATOM 134 O ASP A 11 -3.199 -2.586 1.077 1.00 51.11 O ATOM 135 CB ASP A 11 -3.965 -3.432 3.577 1.00 64.03 C ATOM 136 CG ASP A 11 -4.840 -3.165 4.786 1.00 45.32 C ATOM 137 OD1 ASP A 11 -5.543 -2.133 4.792 1.00 43.32 O ATOM 138 OD2 ASP A 11 -4.820 -3.986 5.726 1.00 51.44 O ATOM 0 H ASP A 11 -3.706 -5.677 2.132 1.00 64.01 H new ATOM 0 HA ASP A 11 -5.823 -3.641 2.520 1.00 73.01 H new ATOM 0 HB2 ASP A 11 -3.229 -4.197 3.826 1.00 64.03 H new ATOM 0 HB3 ASP A 11 -3.412 -2.527 3.326 1.00 64.03 H new ATOM 143 N PRO A 12 -5.125 -3.162 0.061 1.00 21.34 N ATOM 144 CA PRO A 12 -4.805 -2.503 -1.209 1.00 72.40 C ATOM 145 C PRO A 12 -4.815 -0.983 -1.092 1.00 5.41 C ATOM 146 O PRO A 12 -4.462 -0.275 -2.036 1.00 12.30 O ATOM 147 CB PRO A 12 -5.922 -2.975 -2.144 1.00 44.53 C ATOM 148 CG PRO A 12 -7.060 -3.302 -1.240 1.00 23.25 C ATOM 149 CD PRO A 12 -6.444 -3.818 0.031 1.00 4.54 C ATOM 0 HA PRO A 12 -3.803 -2.754 -1.558 1.00 72.40 H new ATOM 0 HB2 PRO A 12 -6.195 -2.198 -2.859 1.00 44.53 H new ATOM 0 HB3 PRO A 12 -5.613 -3.846 -2.722 1.00 44.53 H new ATOM 0 HG2 PRO A 12 -7.671 -2.420 -1.047 1.00 23.25 H new ATOM 0 HG3 PRO A 12 -7.713 -4.050 -1.689 1.00 23.25 H new ATOM 0 HD2 PRO A 12 -7.043 -3.556 0.903 1.00 4.54 H new ATOM 0 HD3 PRO A 12 -6.353 -4.904 0.021 1.00 4.54 H new ATOM 157 N HIS A 13 -5.220 -0.486 0.073 1.00 35.31 N ATOM 158 CA HIS A 13 -5.275 0.951 0.314 1.00 45.11 C ATOM 159 C HIS A 13 -4.849 1.280 1.742 1.00 33.50 C ATOM 160 O HIS A 13 -5.190 2.334 2.274 1.00 53.31 O ATOM 161 CB HIS A 13 -6.685 1.480 0.055 1.00 70.13 C ATOM 162 CG HIS A 13 -7.171 1.235 -1.340 1.00 50.13 C ATOM 163 ND1 HIS A 13 -6.776 1.998 -2.420 1.00 14.44 N ATOM 164 CD2 HIS A 13 -8.022 0.304 -1.832 1.00 15.10 C ATOM 165 CE1 HIS A 13 -7.365 1.548 -3.513 1.00 32.31 C ATOM 166 NE2 HIS A 13 -8.126 0.520 -3.184 1.00 51.21 N ATOM 0 H HIS A 13 -5.515 -1.058 0.865 1.00 35.31 H new ATOM 0 HA HIS A 13 -4.582 1.436 -0.374 1.00 45.11 H new ATOM 0 HB2 HIS A 13 -7.374 1.012 0.758 1.00 70.13 H new ATOM 0 HB3 HIS A 13 -6.704 2.551 0.255 1.00 70.13 H new ATOM 0 HD2 HIS A 13 -8.526 -0.466 -1.266 1.00 15.10 H new ATOM 0 HE1 HIS A 13 -7.245 1.952 -4.507 1.00 32.31 H new ATOM 0 HE2 HIS A 13 -8.698 -0.025 -3.829 1.00 51.21 H new ATOM 175 N GLY A 14 -4.103 0.367 2.356 1.00 30.01 N ATOM 176 CA GLY A 14 -3.645 0.577 3.717 1.00 0.03 C ATOM 177 C GLY A 14 -2.332 1.333 3.776 1.00 20.33 C ATOM 178 O GLY A 14 -2.314 2.563 3.746 1.00 3.30 O ATOM 0 H GLY A 14 -3.808 -0.514 1.935 1.00 30.01 H new ATOM 0 HA2 GLY A 14 -4.404 1.129 4.272 1.00 0.03 H new ATOM 0 HA3 GLY A 14 -3.528 -0.388 4.211 1.00 0.03 H new ATOM 182 N CYS A 15 -1.230 0.596 3.863 1.00 72.33 N ATOM 183 CA CYS A 15 0.094 1.203 3.928 1.00 12.24 C ATOM 184 C CYS A 15 0.148 2.273 5.015 1.00 54.12 C ATOM 185 O CYS A 15 -0.790 2.426 5.799 1.00 43.33 O ATOM 186 CB CYS A 15 0.465 1.813 2.576 1.00 3.12 C ATOM 187 SG CYS A 15 2.071 1.253 1.923 1.00 4.25 S ATOM 0 H CYS A 15 -1.228 -0.424 3.890 1.00 72.33 H new ATOM 0 HA CYS A 15 0.813 0.422 4.175 1.00 12.24 H new ATOM 0 HB2 CYS A 15 -0.314 1.569 1.853 1.00 3.12 H new ATOM 0 HB3 CYS A 15 0.482 2.899 2.672 1.00 3.12 H new ATOM 192 N CYS A 16 1.252 3.013 5.055 1.00 73.13 N ATOM 193 CA CYS A 16 1.429 4.069 6.043 1.00 14.23 C ATOM 194 C CYS A 16 0.881 5.395 5.527 1.00 1.42 C ATOM 195 O CYS A 16 0.003 5.999 6.143 1.00 4.43 O ATOM 196 CB CYS A 16 2.909 4.220 6.399 1.00 1.15 C ATOM 197 SG CYS A 16 3.228 4.451 8.177 1.00 12.43 S ATOM 0 H CYS A 16 2.037 2.900 4.414 1.00 73.13 H new ATOM 0 HA CYS A 16 0.873 3.791 6.938 1.00 14.23 H new ATOM 0 HB2 CYS A 16 3.446 3.335 6.057 1.00 1.15 H new ATOM 0 HB3 CYS A 16 3.317 5.071 5.854 1.00 1.15 H new ATOM 202 N GLY A 17 1.406 5.844 4.390 1.00 54.43 N ATOM 203 CA GLY A 17 0.958 7.096 3.809 1.00 75.44 C ATOM 204 C GLY A 17 -0.207 6.909 2.856 1.00 52.31 C ATOM 205 O GLY A 17 -0.937 5.923 2.944 1.00 32.40 O ATOM 0 H GLY A 17 2.133 5.363 3.861 1.00 54.43 H new ATOM 0 HA2 GLY A 17 0.665 7.779 4.607 1.00 75.44 H new ATOM 0 HA3 GLY A 17 1.787 7.564 3.277 1.00 75.44 H new ATOM 209 N ASN A 18 -0.381 7.859 1.944 1.00 52.14 N ATOM 210 CA ASN A 18 -1.467 7.796 0.972 1.00 33.32 C ATOM 211 C ASN A 18 -1.036 7.029 -0.276 1.00 41.50 C ATOM 212 O ASN A 18 -1.223 7.496 -1.400 1.00 13.22 O ATOM 213 CB ASN A 18 -1.918 9.206 0.587 1.00 11.32 C ATOM 214 CG ASN A 18 -1.942 10.149 1.774 1.00 0.14 C ATOM 215 OD1 ASN A 18 -0.787 10.720 2.099 1.00 22.32 O flip ATOM 216 ND2 ASN A 18 -2.985 10.362 2.392 1.00 52.40 N flip ATOM 0 H ASN A 18 0.216 8.682 1.857 1.00 52.14 H new ATOM 0 HA ASN A 18 -2.302 7.268 1.432 1.00 33.32 H new ATOM 0 HB2 ASN A 18 -1.248 9.603 -0.176 1.00 11.32 H new ATOM 0 HB3 ASN A 18 -2.913 9.158 0.144 1.00 11.32 H new ATOM 0 HD21 ASN A 18 -3.850 9.902 2.107 1.00 52.40 H new ATOM 0 HD22 ASN A 18 -2.985 10.999 3.189 1.00 52.40 H new ATOM 223 N CYS A 19 -0.458 5.852 -0.069 1.00 71.50 N ATOM 224 CA CYS A 19 0.000 5.020 -1.175 1.00 70.33 C ATOM 225 C CYS A 19 -0.978 3.878 -1.440 1.00 11.43 C ATOM 226 O CYS A 19 -1.280 3.087 -0.547 1.00 51.35 O ATOM 227 CB CYS A 19 1.390 4.455 -0.875 1.00 64.23 C ATOM 228 SG CYS A 19 2.710 5.710 -0.835 1.00 51.32 S ATOM 0 H CYS A 19 -0.295 5.452 0.855 1.00 71.50 H new ATOM 0 HA CYS A 19 0.053 5.644 -2.067 1.00 70.33 H new ATOM 0 HB2 CYS A 19 1.362 3.942 0.086 1.00 64.23 H new ATOM 0 HB3 CYS A 19 1.637 3.707 -1.629 1.00 64.23 H new ATOM 233 N GLY A 20 -1.470 3.801 -2.673 1.00 3.34 N ATOM 234 CA GLY A 20 -2.407 2.754 -3.032 1.00 72.54 C ATOM 235 C GLY A 20 -1.744 1.608 -3.771 1.00 41.11 C ATOM 236 O GLY A 20 -0.758 1.806 -4.483 1.00 51.40 O ATOM 0 H GLY A 20 -1.236 4.445 -3.429 1.00 3.34 H new ATOM 0 HA2 GLY A 20 -2.883 2.372 -2.129 1.00 72.54 H new ATOM 0 HA3 GLY A 20 -3.196 3.175 -3.655 1.00 72.54 H new ATOM 240 N CYS A 21 -2.282 0.406 -3.601 1.00 73.20 N ATOM 241 CA CYS A 21 -1.735 -0.777 -4.254 1.00 54.51 C ATOM 242 C CYS A 21 -2.369 -0.982 -5.627 1.00 34.22 C ATOM 243 O CYS A 21 -3.121 -1.935 -5.839 1.00 43.02 O ATOM 244 CB CYS A 21 -1.960 -2.016 -3.385 1.00 42.35 C ATOM 245 SG CYS A 21 -1.224 -1.902 -1.724 1.00 13.54 S ATOM 0 H CYS A 21 -3.098 0.225 -3.016 1.00 73.20 H new ATOM 0 HA CYS A 21 -0.664 -0.626 -4.387 1.00 54.51 H new ATOM 0 HB2 CYS A 21 -3.032 -2.187 -3.285 1.00 42.35 H new ATOM 0 HB3 CYS A 21 -1.545 -2.885 -3.896 1.00 42.35 H new ATOM 250 N LEU A 22 -2.061 -0.085 -6.556 1.00 10.52 N ATOM 251 CA LEU A 22 -2.600 -0.166 -7.909 1.00 13.21 C ATOM 252 C LEU A 22 -2.421 -1.569 -8.482 1.00 50.23 C ATOM 253 O LEU A 22 -3.238 -2.035 -9.276 1.00 43.20 O ATOM 254 CB LEU A 22 -1.916 0.859 -8.814 1.00 71.21 C ATOM 255 CG LEU A 22 -0.521 0.486 -9.317 1.00 11.31 C ATOM 256 CD1 LEU A 22 -0.088 1.421 -10.435 1.00 54.43 C ATOM 257 CD2 LEU A 22 0.484 0.518 -8.174 1.00 52.31 C ATOM 0 H LEU A 22 -1.440 0.708 -6.397 1.00 10.52 H new ATOM 0 HA LEU A 22 -3.666 0.055 -7.864 1.00 13.21 H new ATOM 0 HB2 LEU A 22 -2.557 1.036 -9.678 1.00 71.21 H new ATOM 0 HB3 LEU A 22 -1.845 1.802 -8.272 1.00 71.21 H new ATOM 0 HG LEU A 22 -0.559 -0.528 -9.714 1.00 11.31 H new ATOM 0 HD11 LEU A 22 0.907 1.140 -10.780 1.00 54.43 H new ATOM 0 HD12 LEU A 22 -0.793 1.349 -11.263 1.00 54.43 H new ATOM 0 HD13 LEU A 22 -0.067 2.446 -10.065 1.00 54.43 H new ATOM 0 HD21 LEU A 22 1.471 0.250 -8.550 1.00 52.31 H new ATOM 0 HD22 LEU A 22 0.518 1.520 -7.747 1.00 52.31 H new ATOM 0 HD23 LEU A 22 0.183 -0.194 -7.405 1.00 52.31 H new ATOM 269 N VAL A 23 -1.347 -2.236 -8.072 1.00 34.32 N ATOM 270 CA VAL A 23 -1.062 -3.587 -8.542 1.00 5.14 C ATOM 271 C VAL A 23 -0.482 -4.447 -7.425 1.00 44.34 C ATOM 272 O VAL A 23 0.208 -5.433 -7.680 1.00 64.51 O ATOM 273 CB VAL A 23 -0.078 -3.573 -9.728 1.00 54.32 C ATOM 274 CG1 VAL A 23 -0.794 -3.180 -11.011 1.00 70.13 C ATOM 275 CG2 VAL A 23 1.082 -2.631 -9.445 1.00 41.53 C ATOM 0 H VAL A 23 -0.660 -1.864 -7.416 1.00 34.32 H new ATOM 0 HA VAL A 23 -2.010 -4.014 -8.870 1.00 5.14 H new ATOM 0 HB VAL A 23 0.323 -4.578 -9.858 1.00 54.32 H new ATOM 0 HG11 VAL A 23 -0.083 -3.175 -11.838 1.00 70.13 H new ATOM 0 HG12 VAL A 23 -1.588 -3.897 -11.219 1.00 70.13 H new ATOM 0 HG13 VAL A 23 -1.225 -2.185 -10.897 1.00 70.13 H new ATOM 0 HG21 VAL A 23 1.767 -2.633 -10.293 1.00 41.53 H new ATOM 0 HG22 VAL A 23 0.701 -1.622 -9.289 1.00 41.53 H new ATOM 0 HG23 VAL A 23 1.610 -2.962 -8.551 1.00 41.53 H new ATOM 285 N GLY A 24 -0.766 -4.065 -6.184 1.00 75.23 N ATOM 286 CA GLY A 24 -0.266 -4.812 -5.045 1.00 31.55 C ATOM 287 C GLY A 24 0.799 -4.055 -4.277 1.00 5.03 C ATOM 288 O GLY A 24 0.950 -4.234 -3.069 1.00 10.24 O ATOM 0 H GLY A 24 -1.334 -3.251 -5.947 1.00 75.23 H new ATOM 0 HA2 GLY A 24 -1.094 -5.046 -4.376 1.00 31.55 H new ATOM 0 HA3 GLY A 24 0.144 -5.761 -5.389 1.00 31.55 H new ATOM 292 N PHE A 25 1.542 -3.207 -4.981 1.00 22.12 N ATOM 293 CA PHE A 25 2.602 -2.421 -4.358 1.00 63.34 C ATOM 294 C PHE A 25 2.120 -1.007 -4.050 1.00 0.14 C ATOM 295 O PHE A 25 1.543 -0.334 -4.905 1.00 22.01 O ATOM 296 CB PHE A 25 3.828 -2.366 -5.272 1.00 12.15 C ATOM 297 CG PHE A 25 3.932 -3.536 -6.209 1.00 12.32 C ATOM 298 CD1 PHE A 25 4.170 -4.811 -5.722 1.00 13.41 C ATOM 299 CD2 PHE A 25 3.792 -3.360 -7.576 1.00 54.15 C ATOM 300 CE1 PHE A 25 4.265 -5.889 -6.580 1.00 25.34 C ATOM 301 CE2 PHE A 25 3.886 -4.436 -8.439 1.00 44.55 C ATOM 302 CZ PHE A 25 4.124 -5.701 -7.941 1.00 72.23 C ATOM 0 H PHE A 25 1.430 -3.046 -5.982 1.00 22.12 H new ATOM 0 HA PHE A 25 2.877 -2.905 -3.421 1.00 63.34 H new ATOM 0 HB2 PHE A 25 3.795 -1.446 -5.855 1.00 12.15 H new ATOM 0 HB3 PHE A 25 4.727 -2.322 -4.658 1.00 12.15 H new ATOM 0 HD1 PHE A 25 4.283 -4.964 -4.659 1.00 13.41 H new ATOM 0 HD2 PHE A 25 3.608 -2.372 -7.972 1.00 54.15 H new ATOM 0 HE1 PHE A 25 4.449 -6.878 -6.187 1.00 25.34 H new ATOM 0 HE2 PHE A 25 3.773 -4.287 -9.503 1.00 44.55 H new ATOM 0 HZ PHE A 25 4.200 -6.542 -8.614 1.00 72.23 H new ATOM 312 N CYS A 26 2.359 -0.562 -2.821 1.00 5.53 N ATOM 313 CA CYS A 26 1.950 0.772 -2.396 1.00 64.30 C ATOM 314 C CYS A 26 2.564 1.841 -3.295 1.00 34.22 C ATOM 315 O CYS A 26 3.778 1.876 -3.497 1.00 32.03 O ATOM 316 CB CYS A 26 2.360 1.014 -0.942 1.00 51.15 C ATOM 317 SG CYS A 26 1.405 0.047 0.271 1.00 3.12 S ATOM 0 H CYS A 26 2.834 -1.106 -2.101 1.00 5.53 H new ATOM 0 HA CYS A 26 0.865 0.836 -2.476 1.00 64.30 H new ATOM 0 HB2 CYS A 26 3.418 0.775 -0.829 1.00 51.15 H new ATOM 0 HB3 CYS A 26 2.247 2.074 -0.715 1.00 51.15 H new ATOM 322 N TYR A 27 1.717 2.712 -3.832 1.00 42.31 N ATOM 323 CA TYR A 27 2.176 3.781 -4.711 1.00 55.44 C ATOM 324 C TYR A 27 1.248 4.991 -4.626 1.00 31.12 C ATOM 325 O TYR A 27 0.101 4.940 -5.069 1.00 13.55 O ATOM 326 CB TYR A 27 2.253 3.285 -6.155 1.00 43.23 C ATOM 327 CG TYR A 27 1.720 4.276 -7.166 1.00 14.03 C ATOM 328 CD1 TYR A 27 2.399 5.458 -7.432 1.00 2.51 C ATOM 329 CD2 TYR A 27 0.538 4.030 -7.852 1.00 2.10 C ATOM 330 CE1 TYR A 27 1.917 6.367 -8.354 1.00 53.50 C ATOM 331 CE2 TYR A 27 0.048 4.933 -8.776 1.00 43.11 C ATOM 332 CZ TYR A 27 0.741 6.100 -9.024 1.00 12.30 C ATOM 333 OH TYR A 27 0.256 7.002 -9.943 1.00 31.44 O ATOM 0 H TYR A 27 0.709 2.699 -3.674 1.00 42.31 H new ATOM 0 HA TYR A 27 3.171 4.084 -4.385 1.00 55.44 H new ATOM 0 HB2 TYR A 27 3.291 3.055 -6.396 1.00 43.23 H new ATOM 0 HB3 TYR A 27 1.692 2.354 -6.241 1.00 43.23 H new ATOM 0 HD1 TYR A 27 3.320 5.670 -6.909 1.00 2.51 H new ATOM 0 HD2 TYR A 27 -0.007 3.118 -7.660 1.00 2.10 H new ATOM 0 HE1 TYR A 27 2.458 7.281 -8.549 1.00 53.50 H new ATOM 0 HE2 TYR A 27 -0.873 4.726 -9.301 1.00 43.11 H new ATOM 0 HH TYR A 27 -0.580 6.662 -10.325 1.00 31.44 H new ATOM 343 N GLY A 28 1.756 6.078 -4.053 1.00 21.24 N ATOM 344 CA GLY A 28 0.962 7.285 -3.920 1.00 44.51 C ATOM 345 C GLY A 28 1.817 8.535 -3.831 1.00 10.14 C ATOM 346 O GLY A 28 2.633 8.803 -4.713 1.00 63.34 O ATOM 0 H GLY A 28 2.703 6.144 -3.679 1.00 21.24 H new ATOM 0 HA2 GLY A 28 0.289 7.369 -4.773 1.00 44.51 H new ATOM 0 HA3 GLY A 28 0.339 7.210 -3.029 1.00 44.51 H new ATOM 350 N THR A 29 1.629 9.303 -2.762 1.00 4.24 N ATOM 351 CA THR A 29 2.388 10.532 -2.562 1.00 23.30 C ATOM 352 C THR A 29 2.558 10.837 -1.078 1.00 64.21 C ATOM 353 O THR A 29 2.665 11.996 -0.681 1.00 44.32 O ATOM 354 CB THR A 29 1.705 11.730 -3.246 1.00 51.31 C ATOM 355 OG1 THR A 29 1.178 11.335 -4.517 1.00 75.30 O ATOM 356 CG2 THR A 29 2.686 12.878 -3.433 1.00 13.23 C ATOM 0 H THR A 29 0.958 9.096 -2.022 1.00 4.24 H new ATOM 0 HA THR A 29 3.368 10.376 -3.013 1.00 23.30 H new ATOM 0 HB THR A 29 0.891 12.069 -2.606 1.00 51.31 H new ATOM 0 HG1 THR A 29 0.744 12.103 -4.944 1.00 75.30 H new ATOM 0 HG21 THR A 29 2.181 13.713 -3.918 1.00 13.23 H new ATOM 0 HG22 THR A 29 3.062 13.197 -2.461 1.00 13.23 H new ATOM 0 HG23 THR A 29 3.519 12.548 -4.054 1.00 13.23 H new ATOM 364 N GLY A 30 2.583 9.787 -0.261 1.00 60.23 N ATOM 365 CA GLY A 30 2.742 9.965 1.170 1.00 34.02 C ATOM 366 C GLY A 30 3.840 9.091 1.744 1.00 55.45 C ATOM 367 O GLY A 30 4.855 9.594 2.227 1.00 55.12 O ATOM 0 H GLY A 30 2.496 8.817 -0.565 1.00 60.23 H new ATOM 0 HA2 GLY A 30 2.967 11.011 1.380 1.00 34.02 H new ATOM 0 HA3 GLY A 30 1.800 9.735 1.669 1.00 34.02 H new ATOM 371 N CYS A 31 3.635 7.780 1.695 1.00 24.43 N ATOM 372 CA CYS A 31 4.615 6.833 2.217 1.00 44.13 C ATOM 373 C CYS A 31 6.001 7.111 1.641 1.00 52.33 C ATOM 374 O CYS A 31 6.974 6.443 1.990 1.00 42.41 O ATOM 375 CB CYS A 31 4.193 5.399 1.890 1.00 43.42 C ATOM 376 SG CYS A 31 4.290 4.981 0.119 1.00 34.35 S ATOM 377 OXT CYS A 31 6.147 8.013 0.819 1.00 0.00 O ATOM 0 H CYS A 31 2.800 7.348 1.300 1.00 24.43 H new ATOM 0 HA CYS A 31 4.660 6.954 3.299 1.00 44.13 H new ATOM 0 HB2 CYS A 31 4.824 4.709 2.450 1.00 43.42 H new ATOM 0 HB3 CYS A 31 3.170 5.245 2.233 1.00 43.42 H new