USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 180:sc= 1.1 USER MOD Set 1.2: A 23 THR OG1 : rot 82:sc= -1.75! USER MOD Single : A 1 CYS N :NH3+ -161:sc= 0 (180deg=-0.236) USER MOD Single : A 4 THR OG1 : rot 31:sc= 0.0841 USER MOD Single : A 9 THR OG1 : rot -21:sc= 0.0463! USER MOD Single : A 11 ASN : amide:sc= -0.0413 X(o=-0.041,f=-0.3) USER MOD Single : A 12 THR OG1 : rot 107:sc= 1.12 USER MOD Single : A 18 SER OG : rot -66:sc= 1.26 USER MOD Single : A 25 ASN : amide:sc= -0.0636 K(o=-0.064,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.606 -2.687 -2.624 1.00 0.00 N ATOM 2 CA CYS A 1 3.597 -3.543 -2.024 1.00 0.00 C ATOM 3 C CYS A 1 2.943 -4.366 -3.135 1.00 0.00 C ATOM 4 O CYS A 1 2.792 -5.580 -3.006 1.00 0.00 O ATOM 5 CB CYS A 1 2.568 -2.733 -1.232 1.00 0.00 C ATOM 6 SG CYS A 1 3.168 -2.091 0.373 1.00 0.00 S ATOM 0 H3 CYS A 1 5.270 -2.367 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 1 4.066 -4.214 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.239 -1.893 -1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.694 -3.359 -1.053 1.00 0.00 H new ATOM 11 N GLY A 2 2.571 -3.673 -4.201 1.00 0.00 N ATOM 12 CA GLY A 2 1.937 -4.325 -5.334 1.00 0.00 C ATOM 13 C GLY A 2 0.414 -4.330 -5.181 1.00 0.00 C ATOM 14 O GLY A 2 -0.309 -4.569 -6.147 1.00 0.00 O ATOM 0 H GLY A 2 2.697 -2.666 -4.304 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.212 -3.811 -6.255 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.301 -5.349 -5.420 1.00 0.00 H new ATOM 18 N GLU A 3 -0.027 -4.064 -3.960 1.00 0.00 N ATOM 19 CA GLU A 3 -1.450 -4.035 -3.669 1.00 0.00 C ATOM 20 C GLU A 3 -2.013 -2.633 -3.910 1.00 0.00 C ATOM 21 O GLU A 3 -1.261 -1.663 -3.985 1.00 0.00 O ATOM 22 CB GLU A 3 -1.726 -4.498 -2.237 1.00 0.00 C ATOM 23 CG GLU A 3 -3.087 -5.188 -2.136 1.00 0.00 C ATOM 24 CD GLU A 3 -3.325 -5.727 -0.724 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.373 -6.324 -0.176 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.454 -5.530 -0.224 1.00 0.00 O ATOM 0 H GLU A 3 0.576 -3.867 -3.161 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.953 -4.728 -4.343 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.942 -5.184 -1.915 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.697 -3.642 -1.563 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.876 -4.483 -2.398 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.138 -6.006 -2.855 1.00 0.00 H new ATOM 33 N THR A 4 -3.331 -2.571 -4.025 1.00 0.00 N ATOM 34 CA THR A 4 -4.004 -1.304 -4.256 1.00 0.00 C ATOM 35 C THR A 4 -4.990 -1.009 -3.124 1.00 0.00 C ATOM 36 O THR A 4 -5.742 -1.888 -2.706 1.00 0.00 O ATOM 37 CB THR A 4 -4.663 -1.364 -5.635 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.498 -2.517 -5.572 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.664 -1.687 -6.748 1.00 0.00 C ATOM 0 H THR A 4 -3.952 -3.378 -3.963 1.00 0.00 H new ATOM 0 HA THR A 4 -3.297 -0.474 -4.253 1.00 0.00 H new ATOM 0 HB THR A 4 -5.147 -0.411 -5.847 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.809 -2.646 -4.652 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.184 -1.718 -7.706 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.892 -0.918 -6.778 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.204 -2.656 -6.554 1.00 0.00 H new ATOM 47 N CYS A 5 -4.954 0.231 -2.659 1.00 0.00 N ATOM 48 CA CYS A 5 -5.835 0.653 -1.584 1.00 0.00 C ATOM 49 C CYS A 5 -6.944 1.520 -2.183 1.00 0.00 C ATOM 50 O CYS A 5 -7.223 2.609 -1.684 1.00 0.00 O ATOM 51 CB CYS A 5 -5.069 1.388 -0.481 1.00 0.00 C ATOM 52 SG CYS A 5 -4.603 3.110 -0.887 1.00 0.00 S ATOM 0 H CYS A 5 -4.328 0.957 -3.007 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.277 -0.222 -1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.679 1.395 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.164 0.826 -0.250 1.00 0.00 H new ATOM 57 N VAL A 6 -7.546 1.005 -3.245 1.00 0.00 N ATOM 58 CA VAL A 6 -8.618 1.718 -3.917 1.00 0.00 C ATOM 59 C VAL A 6 -9.757 1.970 -2.927 1.00 0.00 C ATOM 60 O VAL A 6 -10.554 2.888 -3.112 1.00 0.00 O ATOM 61 CB VAL A 6 -9.065 0.943 -5.158 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.402 1.470 -5.683 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.992 0.987 -6.248 1.00 0.00 C ATOM 0 H VAL A 6 -7.311 0.102 -3.657 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.270 2.690 -4.266 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.207 -0.098 -4.869 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.696 0.901 -6.565 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.164 1.362 -4.911 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.300 2.523 -5.947 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.335 0.429 -7.119 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.804 2.022 -6.532 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.072 0.541 -5.871 1.00 0.00 H new ATOM 73 N GLY A 7 -9.798 1.137 -1.897 1.00 0.00 N ATOM 74 CA GLY A 7 -10.826 1.257 -0.878 1.00 0.00 C ATOM 75 C GLY A 7 -10.447 2.315 0.161 1.00 0.00 C ATOM 76 O GLY A 7 -11.318 2.964 0.738 1.00 0.00 O ATOM 0 H GLY A 7 -9.135 0.376 -1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.775 1.523 -1.343 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.970 0.295 -0.387 1.00 0.00 H new ATOM 80 N GLY A 8 -9.130 2.417 0.392 1.00 0.00 N ATOM 81 CA GLY A 8 -8.629 3.410 1.327 1.00 0.00 C ATOM 82 C GLY A 8 -7.754 2.759 2.400 1.00 0.00 C ATOM 83 O GLY A 8 -7.400 3.399 3.389 1.00 0.00 O ATOM 0 H GLY A 8 -8.416 1.836 -0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.052 4.163 0.790 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.466 3.926 1.798 1.00 0.00 H new ATOM 87 N THR A 9 -7.429 1.496 2.168 1.00 0.00 N ATOM 88 CA THR A 9 -6.601 0.752 3.102 1.00 0.00 C ATOM 89 C THR A 9 -5.783 -0.308 2.362 1.00 0.00 C ATOM 90 O THR A 9 -6.066 -0.621 1.207 1.00 0.00 O ATOM 91 CB THR A 9 -7.515 0.170 4.182 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.173 1.308 4.731 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.731 -0.411 5.361 1.00 0.00 C ATOM 0 H THR A 9 -7.724 0.969 1.346 1.00 0.00 H new ATOM 0 HA THR A 9 -5.871 1.400 3.587 1.00 0.00 H new ATOM 0 HB THR A 9 -8.144 -0.606 3.745 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.650 2.114 4.537 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.427 -0.811 6.099 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.079 -1.210 5.006 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.128 0.373 5.819 1.00 0.00 H new ATOM 101 N CYS A 10 -4.784 -0.831 3.058 1.00 0.00 N ATOM 102 CA CYS A 10 -3.922 -1.849 2.482 1.00 0.00 C ATOM 103 C CYS A 10 -4.057 -3.122 3.319 1.00 0.00 C ATOM 104 O CYS A 10 -4.165 -3.056 4.543 1.00 0.00 O ATOM 105 CB CYS A 10 -2.470 -1.376 2.392 1.00 0.00 C ATOM 106 SG CYS A 10 -2.182 0.001 1.221 1.00 0.00 S ATOM 0 H CYS A 10 -4.552 -0.569 4.016 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.232 -2.055 1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.142 -1.065 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.845 -2.220 2.099 1.00 0.00 H new ATOM 111 N ASN A 11 -4.046 -4.251 2.626 1.00 0.00 N ATOM 112 CA ASN A 11 -4.165 -5.538 3.290 1.00 0.00 C ATOM 113 C ASN A 11 -2.771 -6.050 3.656 1.00 0.00 C ATOM 114 O ASN A 11 -2.574 -6.612 4.733 1.00 0.00 O ATOM 115 CB ASN A 11 -4.823 -6.572 2.374 1.00 0.00 C ATOM 116 CG ASN A 11 -5.433 -7.716 3.187 1.00 0.00 C ATOM 117 OD1 ASN A 11 -4.844 -8.228 4.125 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.642 -8.086 2.777 1.00 0.00 N ATOM 0 H ASN A 11 -3.956 -4.301 1.611 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.779 -5.402 4.180 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.598 -6.092 1.776 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.084 -6.969 1.678 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.134 -8.841 3.255 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.078 -7.615 1.984 1.00 0.00 H new ATOM 125 N THR A 12 -1.838 -5.837 2.740 1.00 0.00 N ATOM 126 CA THR A 12 -0.467 -6.270 2.952 1.00 0.00 C ATOM 127 C THR A 12 0.137 -5.554 4.162 1.00 0.00 C ATOM 128 O THR A 12 -0.138 -4.377 4.392 1.00 0.00 O ATOM 129 CB THR A 12 0.310 -6.033 1.656 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.197 -7.021 0.762 1.00 0.00 O ATOM 131 CG2 THR A 12 1.794 -6.380 1.791 1.00 0.00 C ATOM 0 H THR A 12 -2.004 -5.370 1.849 1.00 0.00 H new ATOM 0 HA THR A 12 -0.420 -7.334 3.186 1.00 0.00 H new ATOM 0 HB THR A 12 0.207 -4.990 1.357 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.769 -6.593 0.091 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.299 -6.194 0.843 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.243 -5.762 2.569 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.899 -7.432 2.057 1.00 0.00 H new ATOM 139 N PRO A 13 0.963 -6.308 4.917 1.00 0.00 N ATOM 140 CA PRO A 13 1.409 -5.853 6.223 1.00 0.00 C ATOM 141 C PRO A 13 2.471 -4.759 6.089 1.00 0.00 C ATOM 142 O PRO A 13 3.425 -4.905 5.326 1.00 0.00 O ATOM 143 CB PRO A 13 1.925 -7.100 6.920 1.00 0.00 C ATOM 144 CG PRO A 13 2.193 -8.111 5.816 1.00 0.00 C ATOM 145 CD PRO A 13 1.298 -7.705 4.656 1.00 0.00 C ATOM 0 HA PRO A 13 0.610 -5.392 6.803 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.833 -6.886 7.483 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.192 -7.482 7.631 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.243 -8.100 5.522 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.966 -9.124 6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.812 -7.817 3.701 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.403 -8.325 4.611 1.00 0.00 H new ATOM 153 N GLY A 14 2.271 -3.688 6.843 1.00 0.00 N ATOM 154 CA GLY A 14 3.200 -2.571 6.819 1.00 0.00 C ATOM 155 C GLY A 14 3.042 -1.755 5.534 1.00 0.00 C ATOM 156 O GLY A 14 3.882 -0.912 5.223 1.00 0.00 O ATOM 0 H GLY A 14 1.479 -3.570 7.475 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.027 -1.931 7.684 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.222 -2.942 6.896 1.00 0.00 H new ATOM 160 N CYS A 15 1.958 -2.033 4.824 1.00 0.00 N ATOM 161 CA CYS A 15 1.679 -1.335 3.581 1.00 0.00 C ATOM 162 C CYS A 15 0.709 -0.190 3.880 1.00 0.00 C ATOM 163 O CYS A 15 -0.340 -0.403 4.485 1.00 0.00 O ATOM 164 CB CYS A 15 1.132 -2.282 2.511 1.00 0.00 C ATOM 165 SG CYS A 15 2.364 -3.434 1.803 1.00 0.00 S ATOM 0 H CYS A 15 1.263 -2.732 5.086 1.00 0.00 H new ATOM 0 HA CYS A 15 2.605 -0.928 3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.318 -2.864 2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.705 -1.687 1.703 1.00 0.00 H new ATOM 170 N THR A 16 1.095 1.000 3.442 1.00 0.00 N ATOM 171 CA THR A 16 0.272 2.178 3.656 1.00 0.00 C ATOM 172 C THR A 16 -0.609 2.442 2.433 1.00 0.00 C ATOM 173 O THR A 16 -0.252 2.073 1.315 1.00 0.00 O ATOM 174 CB THR A 16 1.199 3.345 4.000 1.00 0.00 C ATOM 175 OG1 THR A 16 2.068 3.443 2.875 1.00 0.00 O ATOM 176 CG2 THR A 16 2.135 3.025 5.168 1.00 0.00 C ATOM 0 H THR A 16 1.966 1.173 2.940 1.00 0.00 H new ATOM 0 HA THR A 16 -0.417 2.034 4.489 1.00 0.00 H new ATOM 0 HB THR A 16 0.601 4.223 4.244 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.702 4.177 3.014 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.771 3.886 5.371 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.545 2.793 6.054 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.757 2.167 4.912 1.00 0.00 H new ATOM 184 N CYS A 17 -1.742 3.080 2.686 1.00 0.00 N ATOM 185 CA CYS A 17 -2.676 3.398 1.620 1.00 0.00 C ATOM 186 C CYS A 17 -2.142 4.613 0.859 1.00 0.00 C ATOM 187 O CYS A 17 -2.395 5.753 1.247 1.00 0.00 O ATOM 188 CB CYS A 17 -4.089 3.637 2.158 1.00 0.00 C ATOM 189 SG CYS A 17 -5.340 4.031 0.882 1.00 0.00 S ATOM 0 H CYS A 17 -2.034 3.385 3.614 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.756 2.551 0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.411 2.748 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.055 4.455 2.878 1.00 0.00 H new ATOM 194 N SER A 18 -1.413 4.329 -0.209 1.00 0.00 N ATOM 195 CA SER A 18 -0.943 5.379 -1.097 1.00 0.00 C ATOM 196 C SER A 18 -1.836 5.454 -2.337 1.00 0.00 C ATOM 197 O SER A 18 -1.387 5.174 -3.447 1.00 0.00 O ATOM 198 CB SER A 18 0.513 5.146 -1.504 1.00 0.00 C ATOM 199 OG SER A 18 0.842 5.818 -2.717 1.00 0.00 O ATOM 0 H SER A 18 -1.136 3.386 -0.480 1.00 0.00 H new ATOM 0 HA SER A 18 -0.994 6.327 -0.562 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.172 5.492 -0.708 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.690 4.077 -1.622 1.00 0.00 H new ATOM 0 HG SER A 18 0.331 5.427 -3.456 1.00 0.00 H new ATOM 205 N TRP A 19 -3.084 5.835 -2.106 1.00 0.00 N ATOM 206 CA TRP A 19 -4.077 5.826 -3.167 1.00 0.00 C ATOM 207 C TRP A 19 -3.387 6.251 -4.464 1.00 0.00 C ATOM 208 O TRP A 19 -2.451 7.049 -4.441 1.00 0.00 O ATOM 209 CB TRP A 19 -5.271 6.713 -2.807 1.00 0.00 C ATOM 210 CG TRP A 19 -6.630 6.079 -3.108 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.345 5.252 -2.333 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.415 6.256 -4.307 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.528 4.884 -2.941 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.572 5.514 -4.180 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.156 7.017 -5.460 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.560 5.460 -5.169 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.154 6.953 -6.439 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.324 6.211 -6.327 1.00 0.00 C ATOM 0 H TRP A 19 -3.430 6.152 -1.200 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.487 4.825 -3.303 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.222 6.957 -1.746 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.191 7.652 -3.354 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.034 4.916 -1.355 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.239 4.264 -2.553 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.258 7.605 -5.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.457 4.871 -5.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -8.004 7.520 -7.346 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -10.047 6.214 -7.129 1.00 0.00 H new ATOM 229 N PRO A 20 -3.888 5.683 -5.594 1.00 0.00 N ATOM 230 CA PRO A 20 -4.869 4.614 -5.523 1.00 0.00 C ATOM 231 C PRO A 20 -4.215 3.295 -5.109 1.00 0.00 C ATOM 232 O PRO A 20 -4.905 2.332 -4.779 1.00 0.00 O ATOM 233 CB PRO A 20 -5.492 4.559 -6.908 1.00 0.00 C ATOM 234 CG PRO A 20 -4.520 5.277 -7.831 1.00 0.00 C ATOM 235 CD PRO A 20 -3.534 6.042 -6.964 1.00 0.00 C ATOM 0 HA PRO A 20 -5.631 4.793 -4.765 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.644 3.528 -7.227 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.469 5.043 -6.916 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.996 4.562 -8.465 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.055 5.958 -8.493 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.506 5.763 -7.193 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.616 7.117 -7.125 1.00 0.00 H new ATOM 243 N VAL A 21 -2.890 3.294 -5.139 1.00 0.00 N ATOM 244 CA VAL A 21 -2.137 2.072 -4.908 1.00 0.00 C ATOM 245 C VAL A 21 -1.644 2.050 -3.460 1.00 0.00 C ATOM 246 O VAL A 21 -1.911 2.975 -2.695 1.00 0.00 O ATOM 247 CB VAL A 21 -1.003 1.955 -5.928 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.181 2.841 -5.536 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.567 0.499 -6.097 1.00 0.00 C ATOM 0 H VAL A 21 -2.319 4.119 -5.320 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.773 1.198 -5.049 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.379 2.306 -6.889 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.973 2.739 -6.278 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.142 3.881 -5.491 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.557 2.535 -4.560 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.240 0.443 -6.827 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.218 0.110 -5.140 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.412 -0.096 -6.444 1.00 0.00 H new ATOM 259 N CYS A 22 -0.932 0.983 -3.128 1.00 0.00 N ATOM 260 CA CYS A 22 -0.398 0.827 -1.785 1.00 0.00 C ATOM 261 C CYS A 22 1.086 1.198 -1.812 1.00 0.00 C ATOM 262 O CYS A 22 1.672 1.348 -2.883 1.00 0.00 O ATOM 263 CB CYS A 22 -0.623 -0.588 -1.247 1.00 0.00 C ATOM 264 SG CYS A 22 -2.328 -0.930 -0.677 1.00 0.00 S ATOM 0 H CYS A 22 -0.712 0.218 -3.766 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.926 1.493 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.366 -1.304 -2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.064 -0.760 -0.418 1.00 0.00 H new ATOM 269 N THR A 23 1.650 1.336 -0.621 1.00 0.00 N ATOM 270 CA THR A 23 3.054 1.687 -0.495 1.00 0.00 C ATOM 271 C THR A 23 3.671 0.989 0.719 1.00 0.00 C ATOM 272 O THR A 23 2.953 0.482 1.579 1.00 0.00 O ATOM 273 CB THR A 23 3.157 3.212 -0.436 1.00 0.00 C ATOM 274 OG1 THR A 23 1.931 3.620 0.166 1.00 0.00 O ATOM 275 CG2 THR A 23 3.122 3.856 -1.824 1.00 0.00 C ATOM 0 H THR A 23 1.160 1.211 0.265 1.00 0.00 H new ATOM 0 HA THR A 23 3.627 1.341 -1.356 1.00 0.00 H new ATOM 0 HB THR A 23 4.079 3.494 0.072 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.999 3.531 1.140 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.198 4.939 -1.725 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.958 3.486 -2.418 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.185 3.602 -2.319 1.00 0.00 H new ATOM 283 N ARG A 24 4.996 0.986 0.749 1.00 0.00 N ATOM 284 CA ARG A 24 5.718 0.359 1.844 1.00 0.00 C ATOM 285 C ARG A 24 6.834 1.279 2.339 1.00 0.00 C ATOM 286 O ARG A 24 7.758 1.599 1.592 1.00 0.00 O ATOM 287 CB ARG A 24 6.323 -0.978 1.410 1.00 0.00 C ATOM 288 CG ARG A 24 7.391 -1.444 2.401 1.00 0.00 C ATOM 289 CD ARG A 24 7.261 -2.942 2.682 1.00 0.00 C ATOM 290 NE ARG A 24 8.429 -3.664 2.130 1.00 0.00 N ATOM 291 CZ ARG A 24 8.803 -4.892 2.512 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.104 -5.544 3.451 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.877 -5.469 1.956 1.00 0.00 N ATOM 0 H ARG A 24 5.588 1.407 0.033 1.00 0.00 H new ATOM 0 HA ARG A 24 5.007 0.179 2.650 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.537 -1.730 1.336 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.762 -0.877 0.417 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.382 -1.230 2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.296 -0.886 3.333 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.191 -3.114 3.756 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.343 -3.325 2.237 1.00 0.00 H new ATOM 0 HE ARG A 24 8.984 -3.197 1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.287 -5.105 3.875 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.389 -6.479 3.742 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.410 -4.973 1.242 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.162 -6.404 2.247 1.00 0.00 H new ATOM 307 N ASN A 25 6.714 1.679 3.597 1.00 0.00 N ATOM 308 CA ASN A 25 7.701 2.556 4.201 1.00 0.00 C ATOM 309 C ASN A 25 7.805 3.843 3.380 1.00 0.00 C ATOM 310 O ASN A 25 8.826 4.529 3.420 1.00 0.00 O ATOM 311 CB ASN A 25 9.082 1.898 4.225 1.00 0.00 C ATOM 312 CG ASN A 25 9.184 0.878 5.360 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.663 1.066 6.447 1.00 0.00 O ATOM 314 ND2 ASN A 25 9.883 -0.210 5.049 1.00 0.00 N ATOM 0 H ASN A 25 5.947 1.411 4.214 1.00 0.00 H new ATOM 0 HA ASN A 25 7.384 2.766 5.222 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.271 1.406 3.271 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.850 2.661 4.347 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.009 -0.950 5.740 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.293 -0.304 4.120 1.00 0.00 H new ATOM 321 N GLY A 26 6.734 4.132 2.655 1.00 0.00 N ATOM 322 CA GLY A 26 6.692 5.325 1.826 1.00 0.00 C ATOM 323 C GLY A 26 7.352 5.073 0.469 1.00 0.00 C ATOM 324 O GLY A 26 7.822 6.006 -0.180 1.00 0.00 O ATOM 0 H GLY A 26 5.889 3.561 2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.657 5.634 1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.200 6.144 2.335 1.00 0.00 H new ATOM 328 N LEU A 27 7.368 3.806 0.081 1.00 0.00 N ATOM 329 CA LEU A 27 7.963 3.419 -1.187 1.00 0.00 C ATOM 330 C LEU A 27 7.146 2.282 -1.804 1.00 0.00 C ATOM 331 O LEU A 27 6.850 1.292 -1.135 1.00 0.00 O ATOM 332 CB LEU A 27 9.444 3.083 -1.003 1.00 0.00 C ATOM 333 CG LEU A 27 10.268 4.095 -0.204 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.534 3.448 0.360 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.584 5.332 -1.047 1.00 0.00 C ATOM 0 H LEU A 27 6.978 3.034 0.622 1.00 0.00 H new ATOM 0 HA LEU A 27 7.934 4.251 -1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.518 2.114 -0.509 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.896 2.974 -1.989 1.00 0.00 H new ATOM 0 HG LEU A 27 9.671 4.427 0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.101 4.189 0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.259 2.624 1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.145 3.069 -0.459 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.170 6.035 -0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.153 5.036 -1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.654 5.807 -1.359 1.00 0.00 H new ATOM 347 N PRO A 28 6.798 2.464 -3.095 1.00 0.00 N ATOM 348 CA PRO A 28 5.820 1.602 -3.736 1.00 0.00 C ATOM 349 C PRO A 28 6.423 0.231 -4.055 1.00 0.00 C ATOM 350 O PRO A 28 6.966 0.025 -5.140 1.00 0.00 O ATOM 351 CB PRO A 28 5.380 2.360 -4.977 1.00 0.00 C ATOM 352 CG PRO A 28 6.466 3.391 -5.241 1.00 0.00 C ATOM 353 CD PRO A 28 7.142 3.633 -3.900 1.00 0.00 C ATOM 0 HA PRO A 28 4.966 1.386 -3.094 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.266 1.686 -5.826 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.415 2.841 -4.819 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.180 3.026 -5.979 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.042 4.313 -5.637 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.222 3.732 -4.013 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.784 4.552 -3.436 1.00 0.00 H new ATOM 361 N VAL A 29 6.307 -0.670 -3.091 1.00 0.00 N ATOM 362 CA VAL A 29 6.833 -2.014 -3.255 1.00 0.00 C ATOM 363 C VAL A 29 5.890 -3.012 -2.581 1.00 0.00 C ATOM 364 O VAL A 29 6.334 -4.029 -2.050 1.00 0.00 O ATOM 365 CB VAL A 29 8.264 -2.085 -2.717 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.164 -1.064 -3.416 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.289 -1.891 -1.200 1.00 0.00 C ATOM 0 H VAL A 29 5.856 -0.495 -2.193 1.00 0.00 H new ATOM 0 HA VAL A 29 6.884 -2.278 -4.311 1.00 0.00 H new ATOM 0 HB VAL A 29 8.655 -3.079 -2.934 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.175 -1.136 -3.015 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.183 -1.268 -4.487 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.776 -0.060 -3.245 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.317 -1.946 -0.843 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.870 -0.916 -0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.697 -2.673 -0.723 1.00 0.00 H new TER 377 VAL A 29