USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 2 LYS NZ :NH3+ -159:sc= 1.5 (180deg=-0.504) USER MOD Set 1.2: A 14 ASN : amide:sc= -2.62! C(o=-1.1!,f=-21!) USER MOD Single : A 1 CYS N :NH3+ -167:sc= 1.1 (180deg=0.72) USER MOD Single : A 3 GLN : amide:sc= 0.632 K(o=0.63,f=-8.7!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -141:sc= 1.19 USER MOD Single : A 13 GLN : amide:sc= 0.15 K(o=0.15,f=-7.5!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.577 -5.224 -3.787 1.00 1.21 N ATOM 2 CA CYS A 1 -4.448 -6.037 -3.224 1.00 0.63 C ATOM 3 C CYS A 1 -3.159 -5.730 -3.989 1.00 0.52 C ATOM 4 O CYS A 1 -3.186 -5.528 -5.187 1.00 0.58 O ATOM 5 CB CYS A 1 -4.848 -7.502 -3.423 1.00 1.11 C ATOM 6 SG CYS A 1 -6.059 -7.993 -2.166 1.00 0.80 S ATOM 0 H1 CYS A 1 -6.390 -5.263 -3.139 1.00 1.21 H new ATOM 0 H2 CYS A 1 -5.271 -4.236 -3.900 1.00 1.21 H new ATOM 0 H3 CYS A 1 -5.854 -5.609 -4.713 1.00 1.21 H new ATOM 0 HA CYS A 1 -4.269 -5.813 -2.172 1.00 0.63 H new ATOM 0 HB2 CYS A 1 -5.269 -7.640 -4.419 1.00 1.11 H new ATOM 0 HB3 CYS A 1 -3.966 -8.140 -3.359 1.00 1.11 H new ATOM 13 N LYS A 2 -2.041 -5.689 -3.313 1.00 0.42 N ATOM 14 CA LYS A 2 -0.754 -5.386 -4.011 1.00 0.38 C ATOM 15 C LYS A 2 0.428 -5.986 -3.241 1.00 0.40 C ATOM 16 O LYS A 2 0.648 -5.677 -2.088 1.00 0.42 O ATOM 17 CB LYS A 2 -0.669 -3.857 -4.020 1.00 0.32 C ATOM 18 CG LYS A 2 -0.561 -3.353 -5.461 1.00 0.44 C ATOM 19 CD LYS A 2 -1.920 -2.817 -5.923 1.00 0.35 C ATOM 20 CE LYS A 2 -1.792 -2.206 -7.323 1.00 0.38 C ATOM 21 NZ LYS A 2 -0.928 -1.001 -7.152 1.00 0.27 N ATOM 0 H LYS A 2 -1.962 -5.852 -2.309 1.00 0.42 H new ATOM 0 HA LYS A 2 -0.718 -5.808 -5.015 1.00 0.38 H new ATOM 0 HB2 LYS A 2 -1.551 -3.432 -3.541 1.00 0.32 H new ATOM 0 HB3 LYS A 2 0.196 -3.528 -3.444 1.00 0.32 H new ATOM 0 HG2 LYS A 2 0.192 -2.568 -5.526 1.00 0.44 H new ATOM 0 HG3 LYS A 2 -0.236 -4.161 -6.116 1.00 0.44 H new ATOM 0 HD2 LYS A 2 -2.654 -3.623 -5.934 1.00 0.35 H new ATOM 0 HD3 LYS A 2 -2.282 -2.066 -5.221 1.00 0.35 H new ATOM 0 HE2 LYS A 2 -1.345 -2.914 -8.021 1.00 0.38 H new ATOM 0 HE3 LYS A 2 -2.769 -1.935 -7.724 1.00 0.38 H new ATOM 0 HZ1 LYS A 2 -1.079 -0.350 -7.949 1.00 0.27 H new ATOM 0 HZ2 LYS A 2 -1.173 -0.522 -6.262 1.00 0.27 H new ATOM 0 HZ3 LYS A 2 0.071 -1.291 -7.126 1.00 0.27 H new ATOM 35 N GLN A 3 1.187 -6.838 -3.877 1.00 0.50 N ATOM 36 CA GLN A 3 2.363 -7.472 -3.196 1.00 0.55 C ATOM 37 C GLN A 3 3.315 -6.402 -2.635 1.00 0.47 C ATOM 38 O GLN A 3 3.448 -5.320 -3.183 1.00 0.45 O ATOM 39 CB GLN A 3 3.057 -8.291 -4.290 1.00 0.67 C ATOM 40 CG GLN A 3 2.216 -9.532 -4.620 1.00 0.80 C ATOM 41 CD GLN A 3 1.337 -9.259 -5.846 1.00 0.95 C ATOM 42 OE1 GLN A 3 0.739 -8.206 -5.962 1.00 0.84 O ATOM 43 NE2 GLN A 3 1.224 -10.167 -6.769 1.00 1.48 N ATOM 0 H GLN A 3 1.045 -7.126 -4.845 1.00 0.50 H new ATOM 0 HA GLN A 3 2.060 -8.088 -2.349 1.00 0.55 H new ATOM 0 HB2 GLN A 3 3.190 -7.682 -5.184 1.00 0.67 H new ATOM 0 HB3 GLN A 3 4.051 -8.591 -3.958 1.00 0.67 H new ATOM 0 HG2 GLN A 3 2.869 -10.383 -4.813 1.00 0.80 H new ATOM 0 HG3 GLN A 3 1.592 -9.796 -3.766 1.00 0.80 H new ATOM 0 HE21 GLN A 3 1.723 -11.052 -6.678 1.00 1.48 H new ATOM 0 HE22 GLN A 3 0.636 -9.995 -7.585 1.00 1.48 H new ATOM 52 N ALA A 4 3.975 -6.700 -1.541 1.00 0.49 N ATOM 53 CA ALA A 4 4.921 -5.713 -0.930 1.00 0.44 C ATOM 54 C ALA A 4 5.887 -5.164 -1.989 1.00 0.48 C ATOM 55 O ALA A 4 6.515 -5.908 -2.721 1.00 0.59 O ATOM 56 CB ALA A 4 5.685 -6.502 0.137 1.00 0.49 C ATOM 0 H ALA A 4 3.899 -7.587 -1.044 1.00 0.49 H new ATOM 0 HA ALA A 4 4.399 -4.854 -0.508 1.00 0.44 H new ATOM 0 HB1 ALA A 4 6.401 -5.846 0.632 1.00 0.49 H new ATOM 0 HB2 ALA A 4 4.982 -6.893 0.873 1.00 0.49 H new ATOM 0 HB3 ALA A 4 6.216 -7.329 -0.333 1.00 0.49 H new ATOM 62 N GLY A 5 6.000 -3.864 -2.075 1.00 0.44 N ATOM 63 CA GLY A 5 6.911 -3.249 -3.088 1.00 0.50 C ATOM 64 C GLY A 5 6.086 -2.596 -4.201 1.00 0.48 C ATOM 65 O GLY A 5 6.492 -1.603 -4.773 1.00 0.54 O ATOM 0 H GLY A 5 5.499 -3.199 -1.486 1.00 0.44 H new ATOM 0 HA2 GLY A 5 7.549 -2.505 -2.612 1.00 0.50 H new ATOM 0 HA3 GLY A 5 7.568 -4.010 -3.509 1.00 0.50 H new ATOM 69 N GLU A 6 4.938 -3.148 -4.524 1.00 0.44 N ATOM 70 CA GLU A 6 4.097 -2.561 -5.610 1.00 0.43 C ATOM 71 C GLU A 6 3.699 -1.111 -5.279 1.00 0.38 C ATOM 72 O GLU A 6 3.689 -0.699 -4.132 1.00 0.48 O ATOM 73 CB GLU A 6 2.858 -3.458 -5.705 1.00 0.42 C ATOM 74 CG GLU A 6 2.651 -3.892 -7.165 1.00 0.49 C ATOM 75 CD GLU A 6 1.475 -3.132 -7.791 1.00 0.40 C ATOM 76 OE1 GLU A 6 1.361 -1.936 -7.558 1.00 0.39 O ATOM 77 OE2 GLU A 6 0.702 -3.759 -8.493 1.00 0.47 O ATOM 0 H GLU A 6 4.550 -3.980 -4.080 1.00 0.44 H new ATOM 0 HA GLU A 6 4.638 -2.522 -6.555 1.00 0.43 H new ATOM 0 HB2 GLU A 6 2.980 -4.334 -5.068 1.00 0.42 H new ATOM 0 HB3 GLU A 6 1.979 -2.922 -5.345 1.00 0.42 H new ATOM 0 HG2 GLU A 6 3.559 -3.705 -7.738 1.00 0.49 H new ATOM 0 HG3 GLU A 6 2.462 -4.965 -7.208 1.00 0.49 H new ATOM 84 N SER A 7 3.375 -0.345 -6.291 1.00 0.33 N ATOM 85 CA SER A 7 2.976 1.088 -6.084 1.00 0.33 C ATOM 86 C SER A 7 1.864 1.228 -5.037 1.00 0.27 C ATOM 87 O SER A 7 1.101 0.311 -4.791 1.00 0.30 O ATOM 88 CB SER A 7 2.458 1.545 -7.446 1.00 0.36 C ATOM 89 OG SER A 7 3.551 1.998 -8.235 1.00 0.90 O ATOM 0 H SER A 7 3.369 -0.652 -7.264 1.00 0.33 H new ATOM 0 HA SER A 7 3.815 1.680 -5.719 1.00 0.33 H new ATOM 0 HB2 SER A 7 1.947 0.723 -7.948 1.00 0.36 H new ATOM 0 HB3 SER A 7 1.728 2.345 -7.321 1.00 0.36 H new ATOM 0 HG SER A 7 3.223 2.291 -9.111 1.00 0.90 H new ATOM 95 N CYS A 8 1.764 2.385 -4.427 1.00 0.29 N ATOM 96 CA CYS A 8 0.703 2.612 -3.397 1.00 0.29 C ATOM 97 C CYS A 8 0.630 4.092 -3.007 1.00 0.37 C ATOM 98 O CYS A 8 1.624 4.792 -3.005 1.00 0.48 O ATOM 99 CB CYS A 8 1.132 1.775 -2.192 1.00 0.29 C ATOM 100 SG CYS A 8 -0.020 2.061 -0.831 1.00 0.39 S ATOM 0 H CYS A 8 2.374 3.184 -4.599 1.00 0.29 H new ATOM 0 HA CYS A 8 -0.283 2.333 -3.768 1.00 0.29 H new ATOM 0 HB2 CYS A 8 1.147 0.717 -2.455 1.00 0.29 H new ATOM 0 HB3 CYS A 8 2.144 2.043 -1.890 1.00 0.29 H new ATOM 105 N ASP A 9 -0.539 4.568 -2.663 1.00 0.39 N ATOM 106 CA ASP A 9 -0.682 6.001 -2.262 1.00 0.49 C ATOM 107 C ASP A 9 -0.832 6.104 -0.733 1.00 0.53 C ATOM 108 O ASP A 9 -0.906 5.108 -0.038 1.00 0.55 O ATOM 109 CB ASP A 9 -1.956 6.500 -2.964 1.00 0.55 C ATOM 110 CG ASP A 9 -2.108 5.842 -4.340 1.00 0.53 C ATOM 111 OD1 ASP A 9 -1.354 6.195 -5.231 1.00 0.63 O ATOM 112 OD2 ASP A 9 -2.977 4.993 -4.475 1.00 0.57 O ATOM 0 H ASP A 9 -1.403 4.026 -2.642 1.00 0.39 H new ATOM 0 HA ASP A 9 0.188 6.595 -2.543 1.00 0.49 H new ATOM 0 HB2 ASP A 9 -2.828 6.275 -2.349 1.00 0.55 H new ATOM 0 HB3 ASP A 9 -1.915 7.583 -3.076 1.00 0.55 H new ATOM 117 N ILE A 10 -0.887 7.299 -0.207 1.00 0.61 N ATOM 118 CA ILE A 10 -1.043 7.455 1.277 1.00 0.65 C ATOM 119 C ILE A 10 -2.511 7.210 1.653 1.00 0.69 C ATOM 120 O ILE A 10 -2.858 6.187 2.213 1.00 0.72 O ATOM 121 CB ILE A 10 -0.624 8.901 1.605 1.00 0.77 C ATOM 122 CG1 ILE A 10 0.626 9.290 0.807 1.00 0.81 C ATOM 123 CG2 ILE A 10 -0.314 9.008 3.095 1.00 0.81 C ATOM 124 CD1 ILE A 10 0.244 10.292 -0.288 1.00 0.90 C ATOM 0 H ILE A 10 -0.831 8.171 -0.733 1.00 0.61 H new ATOM 0 HA ILE A 10 -0.433 6.745 1.836 1.00 0.65 H new ATOM 0 HB ILE A 10 -1.440 9.573 1.339 1.00 0.77 H new ATOM 0 HG12 ILE A 10 1.372 9.727 1.470 1.00 0.81 H new ATOM 0 HG13 ILE A 10 1.076 8.403 0.362 1.00 0.81 H new ATOM 0 HG21 ILE A 10 -0.017 10.030 3.332 1.00 0.81 H new ATOM 0 HG22 ILE A 10 -1.201 8.745 3.671 1.00 0.81 H new ATOM 0 HG23 ILE A 10 0.498 8.326 3.348 1.00 0.81 H new ATOM 0 HD11 ILE A 10 1.133 10.568 -0.855 1.00 0.90 H new ATOM 0 HD12 ILE A 10 -0.487 9.838 -0.957 1.00 0.90 H new ATOM 0 HD13 ILE A 10 -0.186 11.183 0.169 1.00 0.90 H new ATOM 136 N PHE A 11 -3.374 8.133 1.314 1.00 0.76 N ATOM 137 CA PHE A 11 -4.837 7.967 1.602 1.00 0.82 C ATOM 138 C PHE A 11 -5.354 6.689 0.924 1.00 0.73 C ATOM 139 O PHE A 11 -6.187 5.979 1.451 1.00 0.79 O ATOM 140 CB PHE A 11 -5.517 9.213 0.995 1.00 0.93 C ATOM 141 CG PHE A 11 -5.092 9.401 -0.450 1.00 0.87 C ATOM 142 CD1 PHE A 11 -5.755 8.713 -1.470 1.00 0.83 C ATOM 143 CD2 PHE A 11 -4.017 10.245 -0.761 1.00 0.90 C ATOM 144 CE1 PHE A 11 -5.344 8.864 -2.798 1.00 0.82 C ATOM 145 CE2 PHE A 11 -3.608 10.399 -2.088 1.00 0.89 C ATOM 146 CZ PHE A 11 -4.271 9.707 -3.108 1.00 0.84 C ATOM 0 H PHE A 11 -3.128 9.005 0.845 1.00 0.76 H new ATOM 0 HA PHE A 11 -5.043 7.878 2.669 1.00 0.82 H new ATOM 0 HB2 PHE A 11 -6.600 9.106 1.050 1.00 0.93 H new ATOM 0 HB3 PHE A 11 -5.254 10.097 1.575 1.00 0.93 H new ATOM 0 HD1 PHE A 11 -6.585 8.064 -1.232 1.00 0.83 H new ATOM 0 HD2 PHE A 11 -3.504 10.777 0.026 1.00 0.90 H new ATOM 0 HE1 PHE A 11 -5.855 8.330 -3.585 1.00 0.82 H new ATOM 0 HE2 PHE A 11 -2.781 11.051 -2.326 1.00 0.89 H new ATOM 0 HZ PHE A 11 -3.955 9.824 -4.134 1.00 0.84 H new ATOM 156 N SER A 12 -4.849 6.408 -0.247 1.00 0.65 N ATOM 157 CA SER A 12 -5.274 5.191 -1.003 1.00 0.60 C ATOM 158 C SER A 12 -4.264 4.054 -0.769 1.00 0.50 C ATOM 159 O SER A 12 -3.225 3.979 -1.401 1.00 0.47 O ATOM 160 CB SER A 12 -5.294 5.641 -2.470 1.00 0.61 C ATOM 161 OG SER A 12 -5.180 4.509 -3.322 1.00 0.60 O ATOM 0 H SER A 12 -4.149 6.979 -0.720 1.00 0.65 H new ATOM 0 HA SER A 12 -6.245 4.805 -0.691 1.00 0.60 H new ATOM 0 HB2 SER A 12 -6.219 6.176 -2.683 1.00 0.61 H new ATOM 0 HB3 SER A 12 -4.474 6.334 -2.659 1.00 0.61 H new ATOM 0 HG SER A 12 -4.603 4.729 -4.083 1.00 0.60 H new ATOM 167 N GLN A 13 -4.563 3.171 0.150 1.00 0.50 N ATOM 168 CA GLN A 13 -3.621 2.036 0.448 1.00 0.41 C ATOM 169 C GLN A 13 -3.785 0.917 -0.594 1.00 0.38 C ATOM 170 O GLN A 13 -4.871 0.659 -1.077 1.00 0.50 O ATOM 171 CB GLN A 13 -4.015 1.534 1.849 1.00 0.46 C ATOM 172 CG GLN A 13 -4.098 2.711 2.838 1.00 0.50 C ATOM 173 CD GLN A 13 -2.749 2.912 3.531 1.00 0.48 C ATOM 174 OE1 GLN A 13 -2.287 2.056 4.255 1.00 0.55 O ATOM 175 NE2 GLN A 13 -2.091 4.017 3.342 1.00 0.62 N ATOM 0 H GLN A 13 -5.416 3.182 0.709 1.00 0.50 H new ATOM 0 HA GLN A 13 -2.578 2.352 0.412 1.00 0.41 H new ATOM 0 HB2 GLN A 13 -4.976 1.022 1.802 1.00 0.46 H new ATOM 0 HB3 GLN A 13 -3.283 0.806 2.200 1.00 0.46 H new ATOM 0 HG2 GLN A 13 -4.383 3.621 2.310 1.00 0.50 H new ATOM 0 HG3 GLN A 13 -4.872 2.518 3.581 1.00 0.50 H new ATOM 0 HE21 GLN A 13 -2.474 4.741 2.734 1.00 0.62 H new ATOM 0 HE22 GLN A 13 -1.192 4.160 3.801 1.00 0.62 H new ATOM 184 N ASN A 14 -2.710 0.246 -0.948 1.00 0.27 N ATOM 185 CA ASN A 14 -2.806 -0.852 -1.962 1.00 0.27 C ATOM 186 C ASN A 14 -2.758 -2.233 -1.272 1.00 0.30 C ATOM 187 O ASN A 14 -3.134 -3.238 -1.853 1.00 0.44 O ATOM 188 CB ASN A 14 -1.595 -0.635 -2.886 1.00 0.25 C ATOM 189 CG ASN A 14 -1.953 0.371 -3.987 1.00 0.27 C ATOM 190 OD1 ASN A 14 -1.776 0.092 -5.158 1.00 0.32 O ATOM 191 ND2 ASN A 14 -2.436 1.539 -3.669 1.00 0.37 N ATOM 0 H ASN A 14 -1.774 0.413 -0.578 1.00 0.27 H new ATOM 0 HA ASN A 14 -3.743 -0.831 -2.518 1.00 0.27 H new ATOM 0 HB2 ASN A 14 -0.747 -0.268 -2.308 1.00 0.25 H new ATOM 0 HB3 ASN A 14 -1.292 -1.583 -3.331 1.00 0.25 H new ATOM 0 HD21 ASN A 14 -2.663 2.213 -4.400 1.00 0.37 H new ATOM 0 HD22 ASN A 14 -2.587 1.779 -2.689 1.00 0.37 H new ATOM 198 N CYS A 15 -2.322 -2.287 -0.031 1.00 0.26 N ATOM 199 CA CYS A 15 -2.273 -3.596 0.702 1.00 0.30 C ATOM 200 C CYS A 15 -3.667 -3.933 1.251 1.00 0.37 C ATOM 201 O CYS A 15 -4.112 -3.326 2.208 1.00 0.42 O ATOM 202 CB CYS A 15 -1.306 -3.402 1.882 1.00 0.30 C ATOM 203 SG CYS A 15 0.028 -2.259 1.448 1.00 0.26 S ATOM 0 H CYS A 15 -1.999 -1.481 0.504 1.00 0.26 H new ATOM 0 HA CYS A 15 -1.950 -4.402 0.043 1.00 0.30 H new ATOM 0 HB2 CYS A 15 -1.852 -3.019 2.744 1.00 0.30 H new ATOM 0 HB3 CYS A 15 -0.885 -4.364 2.173 1.00 0.30 H new ATOM 208 N CYS A 16 -4.350 -4.900 0.679 1.00 0.42 N ATOM 209 CA CYS A 16 -5.710 -5.272 1.198 1.00 0.53 C ATOM 210 C CYS A 16 -5.656 -5.466 2.712 1.00 0.58 C ATOM 211 O CYS A 16 -6.567 -5.102 3.425 1.00 0.69 O ATOM 212 CB CYS A 16 -6.070 -6.594 0.515 1.00 0.59 C ATOM 213 SG CYS A 16 -6.544 -6.283 -1.203 1.00 0.74 S ATOM 0 H CYS A 16 -4.027 -5.445 -0.120 1.00 0.42 H new ATOM 0 HA CYS A 16 -6.447 -4.496 0.989 1.00 0.53 H new ATOM 0 HB2 CYS A 16 -5.220 -7.276 0.550 1.00 0.59 H new ATOM 0 HB3 CYS A 16 -6.889 -7.078 1.047 1.00 0.59 H new ATOM 218 N VAL A 17 -4.585 -6.032 3.197 1.00 0.55 N ATOM 219 CA VAL A 17 -4.451 -6.250 4.673 1.00 0.63 C ATOM 220 C VAL A 17 -3.060 -5.813 5.160 1.00 0.54 C ATOM 221 O VAL A 17 -2.363 -6.560 5.820 1.00 0.59 O ATOM 222 CB VAL A 17 -4.660 -7.758 4.893 1.00 0.76 C ATOM 223 CG1 VAL A 17 -6.127 -8.118 4.649 1.00 0.91 C ATOM 224 CG2 VAL A 17 -3.779 -8.561 3.929 1.00 0.79 C ATOM 0 H VAL A 17 -3.795 -6.354 2.638 1.00 0.55 H new ATOM 0 HA VAL A 17 -5.177 -5.662 5.234 1.00 0.63 H new ATOM 0 HB VAL A 17 -4.386 -8.002 5.920 1.00 0.76 H new ATOM 0 HG11 VAL A 17 -6.270 -9.187 4.806 1.00 0.91 H new ATOM 0 HG12 VAL A 17 -6.758 -7.562 5.342 1.00 0.91 H new ATOM 0 HG13 VAL A 17 -6.399 -7.862 3.625 1.00 0.91 H new ATOM 0 HG21 VAL A 17 -3.936 -9.627 4.095 1.00 0.79 H new ATOM 0 HG22 VAL A 17 -4.042 -8.311 2.901 1.00 0.79 H new ATOM 0 HG23 VAL A 17 -2.731 -8.317 4.105 1.00 0.79 H new ATOM 234 N GLY A 18 -2.651 -4.609 4.845 1.00 0.46 N ATOM 235 CA GLY A 18 -1.300 -4.145 5.306 1.00 0.41 C ATOM 236 C GLY A 18 -1.216 -2.614 5.304 1.00 0.36 C ATOM 237 O GLY A 18 -1.920 -1.944 4.573 1.00 0.43 O ATOM 0 H GLY A 18 -3.183 -3.934 4.297 1.00 0.46 H new ATOM 0 HA2 GLY A 18 -1.105 -4.522 6.310 1.00 0.41 H new ATOM 0 HA3 GLY A 18 -0.528 -4.556 4.655 1.00 0.41 H new ATOM 241 N THR A 19 -0.344 -2.059 6.109 1.00 0.32 N ATOM 242 CA THR A 19 -0.192 -0.566 6.146 1.00 0.34 C ATOM 243 C THR A 19 0.492 -0.079 4.863 1.00 0.27 C ATOM 244 O THR A 19 1.288 -0.785 4.268 1.00 0.34 O ATOM 245 CB THR A 19 0.676 -0.257 7.374 1.00 0.40 C ATOM 246 OG1 THR A 19 0.864 1.147 7.463 1.00 0.50 O ATOM 247 CG2 THR A 19 2.043 -0.941 7.252 1.00 0.42 C ATOM 0 H THR A 19 0.270 -2.572 6.742 1.00 0.32 H new ATOM 0 HA THR A 19 -1.156 -0.062 6.211 1.00 0.34 H new ATOM 0 HB THR A 19 0.175 -0.631 8.267 1.00 0.40 H new ATOM 0 HG1 THR A 19 1.416 1.354 8.246 1.00 0.50 H new ATOM 0 HG21 THR A 19 2.645 -0.711 8.131 1.00 0.42 H new ATOM 0 HG22 THR A 19 1.905 -2.020 7.179 1.00 0.42 H new ATOM 0 HG23 THR A 19 2.552 -0.579 6.359 1.00 0.42 H new ATOM 255 N CYS A 20 0.172 1.106 4.412 1.00 0.29 N ATOM 256 CA CYS A 20 0.794 1.605 3.145 1.00 0.28 C ATOM 257 C CYS A 20 1.100 3.112 3.192 1.00 0.36 C ATOM 258 O CYS A 20 1.174 3.741 2.158 1.00 0.38 O ATOM 259 CB CYS A 20 -0.262 1.321 2.079 1.00 0.30 C ATOM 260 SG CYS A 20 0.542 0.731 0.575 1.00 0.27 S ATOM 0 H CYS A 20 -0.485 1.745 4.859 1.00 0.29 H new ATOM 0 HA CYS A 20 1.752 1.120 2.956 1.00 0.28 H new ATOM 0 HB2 CYS A 20 -0.969 0.575 2.442 1.00 0.30 H new ATOM 0 HB3 CYS A 20 -0.833 2.225 1.868 1.00 0.30 H new ATOM 265 N ALA A 21 1.278 3.688 4.370 1.00 0.44 N ATOM 266 CA ALA A 21 1.574 5.169 4.492 1.00 0.55 C ATOM 267 C ALA A 21 2.239 5.732 3.219 1.00 0.55 C ATOM 268 O ALA A 21 1.726 6.638 2.591 1.00 0.60 O ATOM 269 CB ALA A 21 2.523 5.280 5.690 1.00 0.61 C ATOM 0 H ALA A 21 1.231 3.192 5.260 1.00 0.44 H new ATOM 0 HA ALA A 21 0.659 5.747 4.625 1.00 0.55 H new ATOM 0 HB1 ALA A 21 2.788 6.325 5.848 1.00 0.61 H new ATOM 0 HB2 ALA A 21 2.031 4.891 6.581 1.00 0.61 H new ATOM 0 HB3 ALA A 21 3.426 4.702 5.493 1.00 0.61 H new ATOM 275 N PHE A 22 3.364 5.189 2.837 1.00 0.51 N ATOM 276 CA PHE A 22 4.061 5.663 1.598 1.00 0.54 C ATOM 277 C PHE A 22 4.629 4.469 0.801 1.00 0.48 C ATOM 278 O PHE A 22 5.445 4.638 -0.083 1.00 0.53 O ATOM 279 CB PHE A 22 5.191 6.567 2.103 1.00 0.64 C ATOM 280 CG PHE A 22 5.070 7.936 1.455 1.00 0.83 C ATOM 281 CD1 PHE A 22 5.680 8.184 0.216 1.00 1.15 C ATOM 282 CD2 PHE A 22 4.351 8.958 2.091 1.00 1.17 C ATOM 283 CE1 PHE A 22 5.570 9.446 -0.381 1.00 1.49 C ATOM 284 CE2 PHE A 22 4.242 10.220 1.491 1.00 1.50 C ATOM 285 CZ PHE A 22 4.852 10.463 0.256 1.00 1.58 C ATOM 0 H PHE A 22 3.836 4.432 3.331 1.00 0.51 H new ATOM 0 HA PHE A 22 3.386 6.190 0.923 1.00 0.54 H new ATOM 0 HB2 PHE A 22 5.140 6.660 3.188 1.00 0.64 H new ATOM 0 HB3 PHE A 22 6.159 6.125 1.866 1.00 0.64 H new ATOM 0 HD1 PHE A 22 6.235 7.400 -0.278 1.00 1.15 H new ATOM 0 HD2 PHE A 22 3.880 8.772 3.045 1.00 1.17 H new ATOM 0 HE1 PHE A 22 6.040 9.634 -1.335 1.00 1.49 H new ATOM 0 HE2 PHE A 22 3.687 11.005 1.983 1.00 1.50 H new ATOM 0 HZ PHE A 22 4.769 11.436 -0.206 1.00 1.58 H new ATOM 295 N ILE A 23 4.188 3.263 1.108 1.00 0.38 N ATOM 296 CA ILE A 23 4.681 2.032 0.382 1.00 0.34 C ATOM 297 C ILE A 23 3.876 0.809 0.852 1.00 0.25 C ATOM 298 O ILE A 23 3.450 0.748 1.989 1.00 0.28 O ATOM 299 CB ILE A 23 6.180 1.839 0.726 1.00 0.42 C ATOM 300 CG1 ILE A 23 6.620 2.754 1.880 1.00 0.50 C ATOM 301 CG2 ILE A 23 7.025 2.152 -0.513 1.00 0.50 C ATOM 302 CD1 ILE A 23 7.895 2.196 2.517 1.00 0.62 C ATOM 0 H ILE A 23 3.500 3.076 1.838 1.00 0.38 H new ATOM 0 HA ILE A 23 4.555 2.145 -0.695 1.00 0.34 H new ATOM 0 HB ILE A 23 6.325 0.805 1.039 1.00 0.42 H new ATOM 0 HG12 ILE A 23 6.798 3.764 1.510 1.00 0.50 H new ATOM 0 HG13 ILE A 23 5.828 2.823 2.626 1.00 0.50 H new ATOM 0 HG21 ILE A 23 8.081 2.018 -0.277 1.00 0.50 H new ATOM 0 HG22 ILE A 23 6.746 1.478 -1.323 1.00 0.50 H new ATOM 0 HG23 ILE A 23 6.850 3.183 -0.822 1.00 0.50 H new ATOM 0 HD11 ILE A 23 8.207 2.845 3.335 1.00 0.62 H new ATOM 0 HD12 ILE A 23 7.701 1.195 2.902 1.00 0.62 H new ATOM 0 HD13 ILE A 23 8.686 2.150 1.768 1.00 0.62 H new ATOM 314 N CYS A 24 3.653 -0.159 -0.009 1.00 0.23 N ATOM 315 CA CYS A 24 2.851 -1.359 0.408 1.00 0.18 C ATOM 316 C CYS A 24 3.738 -2.565 0.742 1.00 0.23 C ATOM 317 O CYS A 24 4.693 -2.863 0.047 1.00 0.34 O ATOM 318 CB CYS A 24 1.951 -1.684 -0.786 1.00 0.19 C ATOM 319 SG CYS A 24 0.755 -2.950 -0.302 1.00 0.24 S ATOM 0 H CYS A 24 3.987 -0.172 -0.973 1.00 0.23 H new ATOM 0 HA CYS A 24 2.286 -1.143 1.315 1.00 0.18 H new ATOM 0 HB2 CYS A 24 1.432 -0.786 -1.121 1.00 0.19 H new ATOM 0 HB3 CYS A 24 2.552 -2.036 -1.624 1.00 0.19 H new ATOM 324 N ILE A 25 3.401 -3.268 1.799 1.00 0.24 N ATOM 325 CA ILE A 25 4.181 -4.481 2.206 1.00 0.32 C ATOM 326 C ILE A 25 3.214 -5.668 2.407 1.00 0.34 C ATOM 327 O ILE A 25 3.181 -6.295 3.449 1.00 0.42 O ATOM 328 CB ILE A 25 4.872 -4.101 3.527 1.00 0.36 C ATOM 329 CG1 ILE A 25 5.689 -2.817 3.344 1.00 0.44 C ATOM 330 CG2 ILE A 25 5.814 -5.228 3.957 1.00 0.53 C ATOM 331 CD1 ILE A 25 5.114 -1.715 4.237 1.00 0.70 C ATOM 0 H ILE A 25 2.609 -3.050 2.404 1.00 0.24 H new ATOM 0 HA ILE A 25 4.911 -4.782 1.455 1.00 0.32 H new ATOM 0 HB ILE A 25 4.108 -3.942 4.288 1.00 0.36 H new ATOM 0 HG12 ILE A 25 6.733 -2.998 3.599 1.00 0.44 H new ATOM 0 HG13 ILE A 25 5.665 -2.504 2.300 1.00 0.44 H new ATOM 0 HG21 ILE A 25 6.302 -4.957 4.893 1.00 0.53 H new ATOM 0 HG22 ILE A 25 5.243 -6.146 4.098 1.00 0.53 H new ATOM 0 HG23 ILE A 25 6.569 -5.385 3.186 1.00 0.53 H new ATOM 0 HD11 ILE A 25 5.695 -0.802 4.107 1.00 0.70 H new ATOM 0 HD12 ILE A 25 4.076 -1.528 3.961 1.00 0.70 H new ATOM 0 HD13 ILE A 25 5.161 -2.030 5.279 1.00 0.70 H new ATOM 343 N GLU A 26 2.416 -5.964 1.410 1.00 0.36 N ATOM 344 CA GLU A 26 1.436 -7.092 1.528 1.00 0.42 C ATOM 345 C GLU A 26 1.978 -8.359 0.847 1.00 0.62 C ATOM 346 O GLU A 26 3.043 -8.356 0.232 1.00 0.60 O ATOM 347 CB GLU A 26 0.180 -6.576 0.814 1.00 0.51 C ATOM 348 CG GLU A 26 -0.805 -7.724 0.563 1.00 0.48 C ATOM 349 CD GLU A 26 -2.198 -7.156 0.281 1.00 0.44 C ATOM 350 OE1 GLU A 26 -2.403 -6.625 -0.803 1.00 0.43 O ATOM 351 OE2 GLU A 26 -3.040 -7.259 1.154 1.00 0.59 O ATOM 0 H GLU A 26 2.400 -5.472 0.517 1.00 0.36 H new ATOM 0 HA GLU A 26 1.239 -7.370 2.564 1.00 0.42 H new ATOM 0 HB2 GLU A 26 -0.298 -5.805 1.418 1.00 0.51 H new ATOM 0 HB3 GLU A 26 0.457 -6.113 -0.133 1.00 0.51 H new ATOM 0 HG2 GLU A 26 -0.469 -8.326 -0.281 1.00 0.48 H new ATOM 0 HG3 GLU A 26 -0.839 -8.383 1.431 1.00 0.48 H new HETATM 358 N NH2 A 27 1.251 -9.530 0.928 1.00 0.00 N TER 361 NH2 A 27