USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 8 ASN : amide:sc= -0.753 K(o=0.22,f=-1.6!) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.972 USER MOD Single : A 5 LYS NZ :NH3+ 128:sc= 2.14 (180deg=-1.27!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 7.985 -3.334 0.536 1.00 0.00 N ATOM 9 CA CYS A 2 6.606 -2.997 0.856 1.00 0.00 C ATOM 10 C CYS A 2 6.388 -1.487 0.825 1.00 0.00 C ATOM 11 O CYS A 2 5.334 -1.016 0.409 1.00 0.00 O ATOM 12 CB CYS A 2 6.219 -3.572 2.221 1.00 0.00 C ATOM 13 SG CYS A 2 7.480 -3.344 3.515 1.00 0.00 S ATOM 0 HA CYS A 2 5.963 -3.442 0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.290 -3.105 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.018 -4.638 2.110 1.00 0.00 H new ATOM 18 N ALA A 3 7.385 -0.732 1.266 1.00 0.00 N ATOM 19 CA ALA A 3 7.293 0.723 1.282 1.00 0.00 C ATOM 20 C ALA A 3 7.165 1.271 -0.136 1.00 0.00 C ATOM 21 O ALA A 3 7.898 0.863 -1.033 1.00 0.00 O ATOM 22 CB ALA A 3 8.505 1.321 1.978 1.00 0.00 C ATOM 0 H ALA A 3 8.268 -1.103 1.618 1.00 0.00 H new ATOM 0 HA ALA A 3 6.399 1.006 1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.423 2.408 1.982 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.552 0.957 3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.411 1.028 1.447 1.00 0.00 H new ATOM 28 N GLY A 4 6.223 2.185 -0.331 1.00 0.00 N ATOM 29 CA GLY A 4 6.012 2.762 -1.648 1.00 0.00 C ATOM 30 C GLY A 4 4.945 2.027 -2.439 1.00 0.00 C ATOM 31 O GLY A 4 4.441 2.541 -3.438 1.00 0.00 O ATOM 0 H GLY A 4 5.601 2.538 0.397 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.725 3.808 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.949 2.744 -2.204 1.00 0.00 H new ATOM 35 N LYS A 5 4.611 0.817 -1.995 1.00 0.00 N ATOM 36 CA LYS A 5 3.608 -0.010 -2.657 1.00 0.00 C ATOM 37 C LYS A 5 2.283 0.712 -2.784 1.00 0.00 C ATOM 38 O LYS A 5 1.838 1.361 -1.856 1.00 0.00 O ATOM 39 CB LYS A 5 3.352 -1.278 -1.862 1.00 0.00 C ATOM 40 CG LYS A 5 3.378 -2.532 -2.699 1.00 0.00 C ATOM 41 CD LYS A 5 2.879 -3.742 -1.920 1.00 0.00 C ATOM 42 CE LYS A 5 1.442 -3.555 -1.444 1.00 0.00 C ATOM 43 NZ LYS A 5 0.507 -3.304 -2.571 1.00 0.00 N ATOM 0 H LYS A 5 5.027 0.385 -1.170 1.00 0.00 H new ATOM 0 HA LYS A 5 4.002 -0.241 -3.647 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.102 -1.361 -1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.382 -1.199 -1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.760 -2.390 -3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.395 -2.717 -3.046 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.941 -4.630 -2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.527 -3.914 -1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.123 -4.444 -0.900 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.398 -2.720 -0.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.292 -3.967 -2.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.152 -2.328 -2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.006 -3.441 -3.473 1.00 0.00 H new ATOM 57 N SER A 6 1.635 0.557 -3.914 1.00 0.00 N ATOM 58 CA SER A 6 0.337 1.168 -4.125 1.00 0.00 C ATOM 59 C SER A 6 -0.718 0.394 -3.336 1.00 0.00 C ATOM 60 O SER A 6 -0.585 -0.819 -3.149 1.00 0.00 O ATOM 61 CB SER A 6 0.005 1.171 -5.611 1.00 0.00 C ATOM 62 OG SER A 6 1.128 1.590 -6.371 1.00 0.00 O ATOM 0 H SER A 6 1.982 0.013 -4.704 1.00 0.00 H new ATOM 0 HA SER A 6 0.352 2.200 -3.775 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.301 0.172 -5.923 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.838 1.836 -5.800 1.00 0.00 H new ATOM 0 HG SER A 6 0.899 1.585 -7.324 1.00 0.00 H new ATOM 68 N CYS A 7 -1.743 1.085 -2.855 1.00 0.00 N ATOM 69 CA CYS A 7 -2.789 0.445 -2.077 1.00 0.00 C ATOM 70 C CYS A 7 -4.022 1.337 -1.984 1.00 0.00 C ATOM 71 O CYS A 7 -4.133 2.338 -2.696 1.00 0.00 O ATOM 72 CB CYS A 7 -2.271 0.122 -0.674 1.00 0.00 C ATOM 73 SG CYS A 7 -1.927 1.569 0.374 1.00 0.00 S ATOM 0 H CYS A 7 -1.870 2.088 -2.991 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.073 -0.480 -2.579 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.004 -0.507 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.357 -0.465 -0.767 1.00 0.00 H new ATOM 78 N ASN A 8 -4.943 0.967 -1.100 1.00 0.00 N ATOM 79 CA ASN A 8 -6.171 1.714 -0.892 1.00 0.00 C ATOM 80 C ASN A 8 -6.827 1.336 0.425 1.00 0.00 C ATOM 81 O ASN A 8 -6.602 0.242 0.952 1.00 0.00 O ATOM 82 CB ASN A 8 -7.173 1.505 -2.034 1.00 0.00 C ATOM 83 CG ASN A 8 -7.271 0.073 -2.545 1.00 0.00 C ATOM 84 OD1 ASN A 8 -7.692 -0.159 -3.674 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.939 -0.898 -1.709 1.00 0.00 N ATOM 0 H ASN A 8 -4.856 0.140 -0.509 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.890 2.767 -0.867 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.159 1.823 -1.696 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.896 2.154 -2.865 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.030 -1.872 -1.997 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.592 -0.672 -0.777 1.00 0.00 H new ATOM 92 N ILE A 9 -7.640 2.257 0.931 1.00 0.00 N ATOM 93 CA ILE A 9 -8.376 2.095 2.190 1.00 0.00 C ATOM 94 C ILE A 9 -9.193 0.800 2.208 1.00 0.00 C ATOM 95 O ILE A 9 -9.465 0.242 3.270 1.00 0.00 O ATOM 96 CB ILE A 9 -9.313 3.306 2.426 1.00 0.00 C ATOM 97 CG1 ILE A 9 -8.495 4.596 2.530 1.00 0.00 C ATOM 98 CG2 ILE A 9 -10.166 3.118 3.675 1.00 0.00 C ATOM 99 CD1 ILE A 9 -7.500 4.594 3.673 1.00 0.00 C ATOM 0 H ILE A 9 -7.812 3.153 0.475 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.640 2.041 2.992 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.986 3.379 1.572 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.959 4.753 1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.175 5.439 2.653 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.811 3.986 3.809 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.780 2.224 3.565 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.518 3.009 4.545 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.957 5.539 3.684 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.030 4.469 4.617 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.796 3.773 3.541 1.00 0.00 H new ATOM 111 N LEU A 10 -9.568 0.329 1.021 1.00 0.00 N ATOM 112 CA LEU A 10 -10.346 -0.902 0.866 1.00 0.00 C ATOM 113 C LEU A 10 -9.692 -2.082 1.590 1.00 0.00 C ATOM 114 O LEU A 10 -10.365 -3.038 1.966 1.00 0.00 O ATOM 115 CB LEU A 10 -10.489 -1.236 -0.618 1.00 0.00 C ATOM 116 CG LEU A 10 -11.119 -0.140 -1.475 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.953 -0.465 -2.949 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.590 0.031 -1.129 1.00 0.00 C ATOM 0 H LEU A 10 -9.342 0.788 0.139 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.327 -0.733 1.311 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.502 -1.466 -1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.090 -2.140 -0.714 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.608 0.800 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.406 0.324 -3.549 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.892 -0.538 -3.188 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.441 -1.414 -3.170 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.021 0.816 -1.750 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.118 -0.905 -1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.687 0.305 -0.078 1.00 0.00 H new ATOM 130 N GLY A 11 -8.378 -2.005 1.776 1.00 0.00 N ATOM 131 CA GLY A 11 -7.656 -3.065 2.452 1.00 0.00 C ATOM 132 C GLY A 11 -7.390 -4.245 1.543 1.00 0.00 C ATOM 133 O GLY A 11 -6.994 -5.315 1.998 1.00 0.00 O ATOM 0 H GLY A 11 -7.799 -1.223 1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.709 -2.676 2.826 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.228 -3.397 3.318 1.00 0.00 H new ATOM 137 N SER A 12 -7.600 -4.039 0.251 1.00 0.00 N ATOM 138 CA SER A 12 -7.378 -5.079 -0.739 1.00 0.00 C ATOM 139 C SER A 12 -5.891 -5.228 -1.038 1.00 0.00 C ATOM 140 O SER A 12 -5.433 -6.293 -1.444 1.00 0.00 O ATOM 141 CB SER A 12 -8.149 -4.748 -2.016 1.00 0.00 C ATOM 142 OG SER A 12 -7.937 -3.398 -2.400 1.00 0.00 O ATOM 0 H SER A 12 -7.926 -3.154 -0.137 1.00 0.00 H new ATOM 0 HA SER A 12 -7.740 -6.027 -0.341 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.832 -5.413 -2.820 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.213 -4.923 -1.859 1.00 0.00 H new ATOM 0 HG SER A 12 -8.439 -3.209 -3.220 1.00 0.00 H new ATOM 148 N ASP A 13 -5.146 -4.145 -0.839 1.00 0.00 N ATOM 149 CA ASP A 13 -3.708 -4.147 -1.097 1.00 0.00 C ATOM 150 C ASP A 13 -2.920 -3.580 0.083 1.00 0.00 C ATOM 151 O ASP A 13 -2.215 -2.592 -0.067 1.00 0.00 O ATOM 152 CB ASP A 13 -3.397 -3.304 -2.339 1.00 0.00 C ATOM 153 CG ASP A 13 -2.598 -4.068 -3.374 1.00 0.00 C ATOM 154 OD1 ASP A 13 -1.569 -4.674 -3.003 1.00 0.00 O ATOM 155 OD2 ASP A 13 -2.976 -4.037 -4.558 1.00 0.00 O ATOM 0 H ASP A 13 -5.513 -3.255 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.409 -5.184 -1.253 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.331 -2.962 -2.785 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.842 -2.414 -2.041 1.00 0.00 H new ATOM 160 N PRO A 14 -3.010 -4.180 1.276 1.00 0.00 N ATOM 161 CA PRO A 14 -2.281 -3.687 2.442 1.00 0.00 C ATOM 162 C PRO A 14 -0.810 -4.117 2.435 1.00 0.00 C ATOM 163 O PRO A 14 -0.233 -4.365 1.378 1.00 0.00 O ATOM 164 CB PRO A 14 -3.047 -4.320 3.601 1.00 0.00 C ATOM 165 CG PRO A 14 -3.548 -5.607 3.054 1.00 0.00 C ATOM 166 CD PRO A 14 -3.803 -5.381 1.588 1.00 0.00 C ATOM 0 HA PRO A 14 -2.238 -2.599 2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.401 -4.480 4.464 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.867 -3.682 3.931 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.817 -6.402 3.202 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.461 -5.915 3.563 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.487 -6.236 0.990 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.863 -5.225 1.385 1.00 0.00 H new ATOM 174 N CYS A 15 -0.213 -4.207 3.617 1.00 0.00 N ATOM 175 CA CYS A 15 1.181 -4.605 3.748 1.00 0.00 C ATOM 176 C CYS A 15 1.413 -5.266 5.097 1.00 0.00 C ATOM 177 O CYS A 15 0.738 -4.943 6.078 1.00 0.00 O ATOM 178 CB CYS A 15 2.106 -3.395 3.580 1.00 0.00 C ATOM 179 SG CYS A 15 2.398 -2.913 1.844 1.00 0.00 S ATOM 0 H CYS A 15 -0.677 -4.008 4.503 1.00 0.00 H new ATOM 0 HA CYS A 15 1.411 -5.323 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.677 -2.547 4.114 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.064 -3.616 4.050 1.00 0.00 H new ATOM 184 N ASP A 16 2.342 -6.211 5.119 1.00 0.00 N ATOM 185 CA ASP A 16 2.671 -6.968 6.324 1.00 0.00 C ATOM 186 C ASP A 16 3.356 -6.093 7.370 1.00 0.00 C ATOM 187 O ASP A 16 3.531 -4.889 7.177 1.00 0.00 O ATOM 188 CB ASP A 16 3.587 -8.147 5.981 1.00 0.00 C ATOM 189 CG ASP A 16 3.001 -9.067 4.930 1.00 0.00 C ATOM 190 OD1 ASP A 16 2.828 -8.617 3.774 1.00 0.00 O ATOM 191 OD2 ASP A 16 2.713 -10.236 5.259 1.00 0.00 O ATOM 0 H ASP A 16 2.891 -6.477 4.302 1.00 0.00 H new ATOM 0 HA ASP A 16 1.733 -7.336 6.739 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.545 -7.765 5.628 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.787 -8.720 6.887 1.00 0.00 H new ATOM 196 N ALA A 17 3.751 -6.720 8.473 1.00 0.00 N ATOM 197 CA ALA A 17 4.426 -6.022 9.560 1.00 0.00 C ATOM 198 C ALA A 17 5.673 -5.307 9.056 1.00 0.00 C ATOM 199 O ALA A 17 6.538 -5.912 8.424 1.00 0.00 O ATOM 200 CB ALA A 17 4.784 -6.996 10.672 1.00 0.00 C ATOM 0 H ALA A 17 3.614 -7.717 8.638 1.00 0.00 H new ATOM 0 HA ALA A 17 3.744 -5.272 9.959 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.287 -6.460 11.477 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.875 -7.459 11.057 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.446 -7.768 10.280 1.00 0.00 H new ATOM 206 N GLY A 18 5.746 -4.014 9.327 1.00 0.00 N ATOM 207 CA GLY A 18 6.874 -3.225 8.881 1.00 0.00 C ATOM 208 C GLY A 18 6.433 -2.113 7.957 1.00 0.00 C ATOM 209 O GLY A 18 7.005 -1.025 7.960 1.00 0.00 O ATOM 0 H GLY A 18 5.041 -3.495 9.850 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.389 -2.802 9.744 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.589 -3.867 8.366 1.00 0.00 H new ATOM 213 N CYS A 19 5.403 -2.389 7.173 1.00 0.00 N ATOM 214 CA CYS A 19 4.870 -1.409 6.242 1.00 0.00 C ATOM 215 C CYS A 19 3.362 -1.276 6.403 1.00 0.00 C ATOM 216 O CYS A 19 2.657 -2.261 6.598 1.00 0.00 O ATOM 217 CB CYS A 19 5.216 -1.792 4.805 1.00 0.00 C ATOM 218 SG CYS A 19 6.974 -1.576 4.372 1.00 0.00 S ATOM 0 H CYS A 19 4.919 -3.287 7.164 1.00 0.00 H new ATOM 0 HA CYS A 19 5.327 -0.445 6.466 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.940 -2.834 4.643 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.610 -1.192 4.126 1.00 0.00 H new ATOM 223 N PHE A 20 2.875 -0.051 6.326 1.00 0.00 N ATOM 224 CA PHE A 20 1.451 0.215 6.472 1.00 0.00 C ATOM 225 C PHE A 20 0.909 0.982 5.274 1.00 0.00 C ATOM 226 O PHE A 20 1.585 1.850 4.731 1.00 0.00 O ATOM 227 CB PHE A 20 1.180 0.987 7.773 1.00 0.00 C ATOM 228 CG PHE A 20 1.967 2.265 7.925 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.537 3.441 7.328 1.00 0.00 C ATOM 230 CD2 PHE A 20 3.134 2.287 8.672 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.257 4.612 7.473 1.00 0.00 C ATOM 232 CE2 PHE A 20 3.858 3.455 8.819 1.00 0.00 C ATOM 233 CZ PHE A 20 3.418 4.619 8.219 1.00 0.00 C ATOM 0 H PHE A 20 3.445 0.779 6.163 1.00 0.00 H new ATOM 0 HA PHE A 20 0.933 -0.743 6.519 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.117 1.223 7.824 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.403 0.336 8.618 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.629 3.442 6.743 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.482 1.381 9.145 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.911 5.521 7.003 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.767 3.458 9.402 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.982 5.533 8.334 1.00 0.00 H new ATOM 243 N CYS A 21 -0.311 0.658 4.873 1.00 0.00 N ATOM 244 CA CYS A 21 -0.952 1.328 3.750 1.00 0.00 C ATOM 245 C CYS A 21 -1.451 2.701 4.191 1.00 0.00 C ATOM 246 O CYS A 21 -2.338 2.803 5.041 1.00 0.00 O ATOM 247 CB CYS A 21 -2.112 0.472 3.215 1.00 0.00 C ATOM 248 SG CYS A 21 -3.156 1.306 1.970 1.00 0.00 S ATOM 0 H CYS A 21 -0.879 -0.068 5.310 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.228 1.460 2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.703 -0.439 2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.740 0.169 4.053 1.00 0.00 H new ATOM 253 N LEU A 22 -0.867 3.752 3.632 1.00 0.00 N ATOM 254 CA LEU A 22 -1.241 5.112 3.979 1.00 0.00 C ATOM 255 C LEU A 22 -2.009 5.764 2.833 1.00 0.00 C ATOM 256 O LEU A 22 -1.535 5.790 1.698 1.00 0.00 O ATOM 257 CB LEU A 22 0.015 5.927 4.298 1.00 0.00 C ATOM 258 CG LEU A 22 -0.233 7.321 4.872 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.863 7.223 6.252 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.067 8.107 4.929 1.00 0.00 C ATOM 0 H LEU A 22 -0.128 3.686 2.932 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.886 5.086 4.857 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.622 5.364 5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.603 6.028 3.386 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.926 7.849 4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.033 8.225 6.646 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.814 6.695 6.181 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.195 6.679 6.919 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.875 9.098 5.340 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.781 7.583 5.564 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.478 8.204 3.924 1.00 0.00 H new ATOM 272 N PRO A 23 -3.209 6.294 3.115 1.00 0.00 N ATOM 273 CA PRO A 23 -4.045 6.946 2.101 1.00 0.00 C ATOM 274 C PRO A 23 -3.411 8.215 1.536 1.00 0.00 C ATOM 275 O PRO A 23 -2.922 9.066 2.278 1.00 0.00 O ATOM 276 CB PRO A 23 -5.331 7.293 2.859 1.00 0.00 C ATOM 277 CG PRO A 23 -4.937 7.319 4.295 1.00 0.00 C ATOM 278 CD PRO A 23 -3.847 6.297 4.441 1.00 0.00 C ATOM 0 HA PRO A 23 -4.199 6.298 1.238 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.728 8.257 2.541 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.109 6.552 2.677 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.586 8.309 4.586 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.785 7.080 4.937 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.142 6.570 5.226 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.247 5.316 4.698 1.00 0.00 H new ATOM 286 N VAL A 24 -3.436 8.333 0.215 1.00 0.00 N ATOM 287 CA VAL A 24 -2.881 9.494 -0.465 1.00 0.00 C ATOM 288 C VAL A 24 -4.015 10.367 -0.997 1.00 0.00 C ATOM 289 O VAL A 24 -3.830 11.546 -1.297 1.00 0.00 O ATOM 290 CB VAL A 24 -1.939 9.079 -1.623 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.718 8.607 -2.843 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.999 10.220 -1.989 1.00 0.00 C ATOM 0 H VAL A 24 -3.838 7.634 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.290 10.060 0.255 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.341 8.238 -1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.022 8.325 -3.633 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.329 7.746 -2.574 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.362 9.412 -3.197 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.347 9.907 -2.804 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.582 11.085 -2.303 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.394 10.486 -1.122 1.00 0.00 H new ATOM 302 N GLY A 25 -5.195 9.768 -1.110 1.00 0.00 N ATOM 303 CA GLY A 25 -6.351 10.484 -1.603 1.00 0.00 C ATOM 304 C GLY A 25 -7.618 10.109 -0.862 1.00 0.00 C ATOM 305 O GLY A 25 -7.621 10.020 0.363 1.00 0.00 O ATOM 0 H GLY A 25 -5.370 8.793 -0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.180 11.556 -1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.479 10.276 -2.665 1.00 0.00 H new ATOM 309 N ILE A 26 -8.695 9.885 -1.606 1.00 0.00 N ATOM 310 CA ILE A 26 -9.977 9.520 -1.010 1.00 0.00 C ATOM 311 C ILE A 26 -9.984 8.062 -0.580 1.00 0.00 C ATOM 312 O ILE A 26 -10.565 7.699 0.438 1.00 0.00 O ATOM 313 CB ILE A 26 -11.151 9.776 -1.978 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.881 9.139 -3.346 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.394 11.270 -2.116 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.037 9.262 -4.317 1.00 0.00 C ATOM 0 H ILE A 26 -8.707 9.950 -2.624 1.00 0.00 H new ATOM 0 HA ILE A 26 -10.108 10.153 -0.133 1.00 0.00 H new ATOM 0 HB ILE A 26 -12.048 9.313 -1.567 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.999 9.605 -3.785 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.648 8.084 -3.205 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.224 11.442 -2.801 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.636 11.691 -1.140 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.497 11.750 -2.506 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.771 8.788 -5.262 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.916 8.771 -3.900 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.257 10.316 -4.489 1.00 0.00 H new ATOM 328 N VAL A 27 -9.325 7.235 -1.368 1.00 0.00 N ATOM 329 CA VAL A 27 -9.240 5.816 -1.083 1.00 0.00 C ATOM 330 C VAL A 27 -7.866 5.286 -1.464 1.00 0.00 C ATOM 331 O VAL A 27 -7.317 4.424 -0.785 1.00 0.00 O ATOM 332 CB VAL A 27 -10.343 5.009 -1.816 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.265 5.197 -3.325 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.268 3.532 -1.454 1.00 0.00 C ATOM 0 H VAL A 27 -8.838 7.524 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.395 5.688 -0.012 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.306 5.396 -1.483 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.053 4.617 -3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.392 6.252 -3.567 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.294 4.857 -3.684 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.052 2.988 -1.981 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.294 3.136 -1.742 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.404 3.414 -0.379 1.00 0.00 H new ATOM 344 N ALA A 28 -7.315 5.815 -2.550 1.00 0.00 N ATOM 345 CA ALA A 28 -6.003 5.400 -3.024 1.00 0.00 C ATOM 346 C ALA A 28 -4.917 5.820 -2.048 1.00 0.00 C ATOM 347 O ALA A 28 -5.034 6.851 -1.384 1.00 0.00 O ATOM 348 CB ALA A 28 -5.727 5.985 -4.400 1.00 0.00 C ATOM 0 H ALA A 28 -7.759 6.535 -3.120 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.997 4.312 -3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.742 5.665 -4.740 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.484 5.636 -5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.756 7.073 -4.345 1.00 0.00 H new ATOM 354 N GLY A 29 -3.866 5.022 -1.969 1.00 0.00 N ATOM 355 CA GLY A 29 -2.765 5.320 -1.083 1.00 0.00 C ATOM 356 C GLY A 29 -1.547 4.488 -1.409 1.00 0.00 C ATOM 357 O GLY A 29 -1.500 3.841 -2.458 1.00 0.00 O ATOM 0 H GLY A 29 -3.756 4.164 -2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.514 6.378 -1.157 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.067 5.136 -0.052 1.00 0.00 H new ATOM 361 N VAL A 30 -0.572 4.493 -0.513 1.00 0.00 N ATOM 362 CA VAL A 30 0.654 3.728 -0.699 1.00 0.00 C ATOM 363 C VAL A 30 1.200 3.240 0.634 1.00 0.00 C ATOM 364 O VAL A 30 1.060 3.905 1.660 1.00 0.00 O ATOM 365 CB VAL A 30 1.769 4.532 -1.412 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.427 4.785 -2.873 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.041 5.845 -0.691 1.00 0.00 C ATOM 0 H VAL A 30 -0.606 5.023 0.358 1.00 0.00 H new ATOM 0 HA VAL A 30 0.377 2.885 -1.332 1.00 0.00 H new ATOM 0 HB VAL A 30 2.676 3.929 -1.381 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.231 5.352 -3.342 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.306 3.832 -3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.499 5.353 -2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.828 6.390 -1.212 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.132 6.447 -0.675 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.358 5.640 0.332 1.00 0.00 H new ATOM 377 N CYS A 31 1.835 2.082 0.605 1.00 0.00 N ATOM 378 CA CYS A 31 2.429 1.507 1.791 1.00 0.00 C ATOM 379 C CYS A 31 3.653 2.307 2.206 1.00 0.00 C ATOM 380 O CYS A 31 4.361 2.854 1.367 1.00 0.00 O ATOM 381 CB CYS A 31 2.821 0.060 1.537 1.00 0.00 C ATOM 382 SG CYS A 31 1.449 -1.130 1.640 1.00 0.00 S ATOM 0 H CYS A 31 1.951 1.519 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 31 1.694 1.538 2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.272 -0.011 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.587 -0.226 2.258 1.00 0.00 H new ATOM 387 N VAL A 32 3.889 2.388 3.498 1.00 0.00 N ATOM 388 CA VAL A 32 5.021 3.136 4.020 1.00 0.00 C ATOM 389 C VAL A 32 5.789 2.293 5.025 1.00 0.00 C ATOM 390 O VAL A 32 5.184 1.497 5.743 1.00 0.00 O ATOM 391 CB VAL A 32 4.556 4.426 4.714 1.00 0.00 C ATOM 392 CG1 VAL A 32 5.743 5.283 5.124 1.00 0.00 C ATOM 393 CG2 VAL A 32 3.595 5.210 3.832 1.00 0.00 C ATOM 0 H VAL A 32 3.311 1.944 4.212 1.00 0.00 H new ATOM 0 HA VAL A 32 5.664 3.393 3.178 1.00 0.00 H new ATOM 0 HB VAL A 32 4.019 4.141 5.619 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.386 6.189 5.613 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.375 4.724 5.814 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.321 5.551 4.240 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.284 6.117 4.350 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.092 5.477 2.900 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.720 4.598 3.614 1.00 0.00 H new