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= 1.02 USER MOD Set 1.2: A 23 THR OG1 : rot 95:sc= -0.195 USER MOD Single : A 1 CYS N :NH3+ -159:sc= 0 (180deg=-0.118) USER MOD Single : A 4 THR OG1 : rot 36:sc= 0.162 USER MOD Single : A 9 THR OG1 : rot -24:sc= -0.132! USER MOD Single : A 11 ASN : amide:sc= -0.0403 X(o=-0.04,f=-0.49) USER MOD Single : A 12 THR OG1 : rot 77:sc= 0.956 USER MOD Single : A 18 SER OG : rot -60:sc= 0.323 USER MOD Single : A 25 ASN : amide:sc= -1.24 X(o=-1.2,f=-0.76!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.612 -2.756 -2.495 1.00 0.00 N ATOM 2 CA CYS A 1 3.514 -3.547 -1.966 1.00 0.00 C ATOM 3 C CYS A 1 2.871 -4.311 -3.125 1.00 0.00 C ATOM 4 O CYS A 1 2.711 -5.529 -3.059 1.00 0.00 O ATOM 5 CB CYS A 1 2.499 -2.679 -1.221 1.00 0.00 C ATOM 6 SG CYS A 1 3.087 -2.011 0.378 1.00 0.00 S ATOM 0 H3 CYS A 1 5.271 -2.519 -1.726 1.00 0.00 H new ATOM 0 HA CYS A 1 3.894 -4.257 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.213 -1.846 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.599 -3.268 -1.044 1.00 0.00 H new ATOM 11 N GLY A 2 2.518 -3.564 -4.161 1.00 0.00 N ATOM 12 CA GLY A 2 1.895 -4.155 -5.333 1.00 0.00 C ATOM 13 C GLY A 2 0.370 -4.141 -5.209 1.00 0.00 C ATOM 14 O GLY A 2 -0.339 -4.290 -6.204 1.00 0.00 O ATOM 0 H GLY A 2 2.652 -2.554 -4.213 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.196 -3.606 -6.225 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.244 -5.180 -5.457 1.00 0.00 H new ATOM 18 N GLU A 3 -0.091 -3.959 -3.980 1.00 0.00 N ATOM 19 CA GLU A 3 -1.519 -3.923 -3.714 1.00 0.00 C ATOM 20 C GLU A 3 -2.065 -2.511 -3.935 1.00 0.00 C ATOM 21 O GLU A 3 -1.305 -1.545 -3.958 1.00 0.00 O ATOM 22 CB GLU A 3 -1.825 -4.414 -2.297 1.00 0.00 C ATOM 23 CG GLU A 3 -3.200 -5.081 -2.233 1.00 0.00 C ATOM 24 CD GLU A 3 -3.482 -5.621 -0.829 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.587 -6.312 -0.297 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.586 -5.332 -0.321 1.00 0.00 O ATOM 0 H GLU A 3 0.499 -3.835 -3.157 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.016 -4.597 -4.412 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.059 -5.121 -1.980 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.791 -3.575 -1.602 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.970 -4.362 -2.512 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.247 -5.895 -2.956 1.00 0.00 H new ATOM 33 N THR A 4 -3.378 -2.437 -4.093 1.00 0.00 N ATOM 34 CA THR A 4 -4.035 -1.160 -4.311 1.00 0.00 C ATOM 35 C THR A 4 -5.060 -0.891 -3.208 1.00 0.00 C ATOM 36 O THR A 4 -5.868 -1.759 -2.882 1.00 0.00 O ATOM 37 CB THR A 4 -4.643 -1.175 -5.715 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.477 -2.330 -5.720 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.603 -1.462 -6.800 1.00 0.00 C ATOM 0 H THR A 4 -4.005 -3.241 -4.074 1.00 0.00 H new ATOM 0 HA THR A 4 -3.324 -0.336 -4.257 1.00 0.00 H new ATOM 0 HB THR A 4 -5.120 -0.215 -5.914 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.887 -2.441 -4.837 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.087 -1.461 -7.777 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.831 -0.693 -6.777 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.149 -2.437 -6.620 1.00 0.00 H new ATOM 47 N CYS A 5 -4.994 0.315 -2.663 1.00 0.00 N ATOM 48 CA CYS A 5 -5.906 0.709 -1.603 1.00 0.00 C ATOM 49 C CYS A 5 -7.034 1.536 -2.223 1.00 0.00 C ATOM 50 O CYS A 5 -7.327 2.638 -1.761 1.00 0.00 O ATOM 51 CB CYS A 5 -5.185 1.471 -0.490 1.00 0.00 C ATOM 52 SG CYS A 5 -4.740 3.197 -0.905 1.00 0.00 S ATOM 0 H CYS A 5 -4.322 1.033 -2.936 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.325 -0.180 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.819 1.477 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.276 0.929 -0.228 1.00 0.00 H new ATOM 57 N VAL A 6 -7.636 0.973 -3.261 1.00 0.00 N ATOM 58 CA VAL A 6 -8.725 1.645 -3.949 1.00 0.00 C ATOM 59 C VAL A 6 -9.861 1.912 -2.958 1.00 0.00 C ATOM 60 O VAL A 6 -10.657 2.830 -3.153 1.00 0.00 O ATOM 61 CB VAL A 6 -9.169 0.820 -5.158 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.580 1.211 -5.602 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.173 0.959 -6.311 1.00 0.00 C ATOM 0 H VAL A 6 -7.390 0.059 -3.642 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.395 2.610 -4.334 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.192 -0.228 -4.858 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.870 0.609 -6.463 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.280 1.037 -4.785 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.596 2.266 -5.875 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.512 0.363 -7.158 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.104 2.005 -6.608 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.193 0.608 -5.989 1.00 0.00 H new ATOM 73 N GLY A 7 -9.900 1.093 -1.917 1.00 0.00 N ATOM 74 CA GLY A 7 -10.924 1.230 -0.896 1.00 0.00 C ATOM 75 C GLY A 7 -10.524 2.275 0.147 1.00 0.00 C ATOM 76 O GLY A 7 -11.382 2.933 0.733 1.00 0.00 O ATOM 0 H GLY A 7 -9.239 0.332 -1.759 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.868 1.517 -1.359 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.087 0.269 -0.409 1.00 0.00 H new ATOM 80 N GLY A 8 -9.203 2.357 0.372 1.00 0.00 N ATOM 81 CA GLY A 8 -8.681 3.336 1.310 1.00 0.00 C ATOM 82 C GLY A 8 -7.835 2.663 2.392 1.00 0.00 C ATOM 83 O GLY A 8 -7.520 3.276 3.410 1.00 0.00 O ATOM 0 H GLY A 8 -8.500 1.769 -0.075 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.078 4.070 0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.506 3.877 1.773 1.00 0.00 H new ATOM 87 N THR A 9 -7.490 1.410 2.133 1.00 0.00 N ATOM 88 CA THR A 9 -6.686 0.646 3.072 1.00 0.00 C ATOM 89 C THR A 9 -5.828 -0.380 2.329 1.00 0.00 C ATOM 90 O THR A 9 -6.073 -0.668 1.158 1.00 0.00 O ATOM 91 CB THR A 9 -7.629 0.018 4.100 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.362 1.124 4.620 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.883 -0.538 5.315 1.00 0.00 C ATOM 0 H THR A 9 -7.753 0.905 1.287 1.00 0.00 H new ATOM 0 HA THR A 9 -5.983 1.287 3.603 1.00 0.00 H new ATOM 0 HB THR A 9 -8.201 -0.781 3.628 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.844 1.947 4.497 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.598 -0.972 6.014 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.181 -1.306 4.991 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.338 0.267 5.807 1.00 0.00 H new ATOM 101 N CYS A 10 -4.840 -0.904 3.039 1.00 0.00 N ATOM 102 CA CYS A 10 -3.944 -1.891 2.461 1.00 0.00 C ATOM 103 C CYS A 10 -4.020 -3.162 3.309 1.00 0.00 C ATOM 104 O CYS A 10 -4.141 -3.092 4.531 1.00 0.00 O ATOM 105 CB CYS A 10 -2.513 -1.362 2.352 1.00 0.00 C ATOM 106 SG CYS A 10 -2.300 0.044 1.200 1.00 0.00 S ATOM 0 H CYS A 10 -4.640 -0.664 4.010 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.256 -2.116 1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.177 -1.056 3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.863 -2.177 2.033 1.00 0.00 H new ATOM 111 N ASN A 11 -3.944 -4.296 2.627 1.00 0.00 N ATOM 112 CA ASN A 11 -4.003 -5.581 3.302 1.00 0.00 C ATOM 113 C ASN A 11 -2.586 -6.021 3.675 1.00 0.00 C ATOM 114 O ASN A 11 -2.337 -6.429 4.809 1.00 0.00 O ATOM 115 CB ASN A 11 -4.607 -6.654 2.394 1.00 0.00 C ATOM 116 CG ASN A 11 -6.118 -6.464 2.251 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.838 -6.256 3.215 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.558 -6.546 0.999 1.00 0.00 N ATOM 0 H ASN A 11 -3.842 -4.351 1.614 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.626 -5.467 4.189 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.137 -6.611 1.412 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.398 -7.642 2.804 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.552 -6.433 0.799 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.902 -6.722 0.238 1.00 0.00 H new ATOM 125 N THR A 12 -1.694 -5.923 2.700 1.00 0.00 N ATOM 126 CA THR A 12 -0.308 -6.306 2.912 1.00 0.00 C ATOM 127 C THR A 12 0.263 -5.586 4.135 1.00 0.00 C ATOM 128 O THR A 12 -0.054 -4.422 4.379 1.00 0.00 O ATOM 129 CB THR A 12 0.464 -6.019 1.623 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.018 -6.997 0.705 1.00 0.00 O ATOM 131 CG2 THR A 12 1.956 -6.332 1.752 1.00 0.00 C ATOM 0 H THR A 12 -1.904 -5.584 1.761 1.00 0.00 H new ATOM 0 HA THR A 12 -0.221 -7.370 3.130 1.00 0.00 H new ATOM 0 HB THR A 12 0.335 -4.972 1.348 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.904 -6.732 0.380 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.457 -6.111 0.810 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.389 -5.722 2.545 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.087 -7.387 1.994 1.00 0.00 H new ATOM 139 N PRO A 13 1.110 -6.321 4.886 1.00 0.00 N ATOM 140 CA PRO A 13 1.532 -5.868 6.201 1.00 0.00 C ATOM 141 C PRO A 13 2.557 -4.737 6.088 1.00 0.00 C ATOM 142 O PRO A 13 3.524 -4.844 5.336 1.00 0.00 O ATOM 143 CB PRO A 13 2.086 -7.107 6.885 1.00 0.00 C ATOM 144 CG PRO A 13 2.396 -8.093 5.770 1.00 0.00 C ATOM 145 CD PRO A 13 1.495 -7.702 4.609 1.00 0.00 C ATOM 0 HA PRO A 13 0.714 -5.442 6.782 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.983 -6.870 7.457 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.362 -7.524 7.585 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.447 -8.042 5.484 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.201 -9.117 6.088 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.019 -7.783 3.657 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.622 -8.352 4.549 1.00 0.00 H new ATOM 153 N GLY A 14 2.310 -3.680 6.848 1.00 0.00 N ATOM 154 CA GLY A 14 3.199 -2.531 6.844 1.00 0.00 C ATOM 155 C GLY A 14 3.035 -1.716 5.560 1.00 0.00 C ATOM 156 O GLY A 14 3.883 -0.886 5.234 1.00 0.00 O ATOM 0 H GLY A 14 1.507 -3.595 7.471 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.989 -1.901 7.708 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.232 -2.866 6.937 1.00 0.00 H new ATOM 160 N CYS A 15 1.938 -1.980 4.865 1.00 0.00 N ATOM 161 CA CYS A 15 1.652 -1.281 3.623 1.00 0.00 C ATOM 162 C CYS A 15 0.684 -0.136 3.929 1.00 0.00 C ATOM 163 O CYS A 15 -0.327 -0.336 4.600 1.00 0.00 O ATOM 164 CB CYS A 15 1.098 -2.227 2.556 1.00 0.00 C ATOM 165 SG CYS A 15 2.332 -3.361 1.821 1.00 0.00 S ATOM 0 H CYS A 15 1.237 -2.668 5.138 1.00 0.00 H new ATOM 0 HA CYS A 15 2.575 -0.875 3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.297 -2.820 2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.652 -1.632 1.759 1.00 0.00 H new ATOM 170 N THR A 16 1.028 1.038 3.421 1.00 0.00 N ATOM 171 CA THR A 16 0.203 2.215 3.631 1.00 0.00 C ATOM 172 C THR A 16 -0.692 2.463 2.415 1.00 0.00 C ATOM 173 O THR A 16 -0.363 2.052 1.303 1.00 0.00 O ATOM 174 CB THR A 16 1.128 3.390 3.954 1.00 0.00 C ATOM 175 OG1 THR A 16 1.905 3.556 2.771 1.00 0.00 O ATOM 176 CG2 THR A 16 2.158 3.046 5.031 1.00 0.00 C ATOM 0 H THR A 16 1.867 1.199 2.864 1.00 0.00 H new ATOM 0 HA THR A 16 -0.476 2.077 4.472 1.00 0.00 H new ATOM 0 HB THR A 16 0.531 4.241 4.281 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.531 4.300 2.893 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.789 3.914 5.222 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.644 2.762 5.949 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.777 2.216 4.691 1.00 0.00 H new ATOM 184 N CYS A 17 -1.807 3.133 2.667 1.00 0.00 N ATOM 185 CA CYS A 17 -2.752 3.440 1.607 1.00 0.00 C ATOM 186 C CYS A 17 -2.260 4.689 0.873 1.00 0.00 C ATOM 187 O CYS A 17 -2.542 5.811 1.291 1.00 0.00 O ATOM 188 CB CYS A 17 -4.172 3.618 2.149 1.00 0.00 C ATOM 189 SG CYS A 17 -5.415 4.104 0.897 1.00 0.00 S ATOM 0 H CYS A 17 -2.077 3.472 3.590 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.803 2.605 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.489 2.683 2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.154 4.373 2.935 1.00 0.00 H new ATOM 194 N SER A 18 -1.535 4.452 -0.210 1.00 0.00 N ATOM 195 CA SER A 18 -1.109 5.538 -1.078 1.00 0.00 C ATOM 196 C SER A 18 -1.991 5.585 -2.327 1.00 0.00 C ATOM 197 O SER A 18 -1.517 5.341 -3.436 1.00 0.00 O ATOM 198 CB SER A 18 0.361 5.384 -1.472 1.00 0.00 C ATOM 199 OG SER A 18 0.780 6.401 -2.377 1.00 0.00 O ATOM 0 H SER A 18 -1.232 3.525 -0.507 1.00 0.00 H new ATOM 0 HA SER A 18 -1.214 6.475 -0.531 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.982 5.417 -0.577 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.513 4.406 -1.929 1.00 0.00 H new ATOM 0 HG SER A 18 0.238 6.357 -3.192 1.00 0.00 H new ATOM 205 N TRP A 19 -3.259 5.901 -2.106 1.00 0.00 N ATOM 206 CA TRP A 19 -4.238 5.862 -3.179 1.00 0.00 C ATOM 207 C TRP A 19 -3.548 6.318 -4.466 1.00 0.00 C ATOM 208 O TRP A 19 -2.652 7.161 -4.429 1.00 0.00 O ATOM 209 CB TRP A 19 -5.468 6.702 -2.830 1.00 0.00 C ATOM 210 CG TRP A 19 -6.794 6.074 -3.264 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.579 5.240 -2.569 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.462 6.265 -4.529 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.700 4.881 -3.290 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.626 5.524 -4.520 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.095 7.038 -5.645 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.518 5.484 -5.599 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -7.996 6.987 -6.714 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.172 6.246 -6.721 1.00 0.00 C ATOM 0 H TRP A 19 -3.631 6.185 -1.200 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.610 4.848 -3.324 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.490 6.865 -1.752 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.371 7.681 -3.298 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.362 4.892 -1.570 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.445 4.259 -2.978 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.189 7.625 -5.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.424 4.897 -5.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.761 7.564 -7.596 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.816 6.258 -7.588 1.00 0.00 H new ATOM 229 N PRO A 20 -4.003 5.727 -5.603 1.00 0.00 N ATOM 230 CA PRO A 20 -4.931 4.610 -5.546 1.00 0.00 C ATOM 231 C PRO A 20 -4.216 3.325 -5.123 1.00 0.00 C ATOM 232 O PRO A 20 -4.862 2.339 -4.771 1.00 0.00 O ATOM 233 CB PRO A 20 -5.529 4.525 -6.941 1.00 0.00 C ATOM 234 CG PRO A 20 -4.582 5.291 -7.849 1.00 0.00 C ATOM 235 CD PRO A 20 -3.647 6.105 -6.968 1.00 0.00 C ATOM 0 HA PRO A 20 -5.713 4.749 -4.799 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.624 3.488 -7.262 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.529 4.959 -6.964 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.014 4.603 -8.475 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.141 5.945 -8.519 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.603 5.878 -7.182 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.780 7.175 -7.131 1.00 0.00 H new ATOM 243 N VAL A 21 -2.893 3.378 -5.170 1.00 0.00 N ATOM 244 CA VAL A 21 -2.088 2.190 -4.943 1.00 0.00 C ATOM 245 C VAL A 21 -1.610 2.173 -3.489 1.00 0.00 C ATOM 246 O VAL A 21 -1.875 3.107 -2.734 1.00 0.00 O ATOM 247 CB VAL A 21 -0.938 2.137 -5.951 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.282 2.900 -5.431 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.576 0.691 -6.293 1.00 0.00 C ATOM 0 H VAL A 21 -2.358 4.225 -5.362 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.682 1.290 -5.100 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.272 2.624 -6.867 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.085 2.847 -6.166 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.014 3.943 -5.261 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.618 2.455 -4.494 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.244 0.681 -7.011 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.271 0.168 -5.387 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.443 0.191 -6.725 1.00 0.00 H new ATOM 259 N CYS A 22 -0.914 1.101 -3.141 1.00 0.00 N ATOM 260 CA CYS A 22 -0.397 0.950 -1.792 1.00 0.00 C ATOM 261 C CYS A 22 1.096 1.288 -1.809 1.00 0.00 C ATOM 262 O CYS A 22 1.685 1.460 -2.875 1.00 0.00 O ATOM 263 CB CYS A 22 -0.658 -0.452 -1.239 1.00 0.00 C ATOM 264 SG CYS A 22 -2.382 -0.758 -0.708 1.00 0.00 S ATOM 0 H CYS A 22 -0.696 0.328 -3.770 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.917 1.635 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.392 -1.184 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.004 -0.622 -0.390 1.00 0.00 H new ATOM 269 N THR A 23 1.664 1.371 -0.615 1.00 0.00 N ATOM 270 CA THR A 23 3.077 1.685 -0.480 1.00 0.00 C ATOM 271 C THR A 23 3.656 1.007 0.763 1.00 0.00 C ATOM 272 O THR A 23 2.913 0.497 1.600 1.00 0.00 O ATOM 273 CB THR A 23 3.224 3.208 -0.466 1.00 0.00 C ATOM 274 OG1 THR A 23 2.033 3.666 0.169 1.00 0.00 O ATOM 275 CG2 THR A 23 3.156 3.815 -1.868 1.00 0.00 C ATOM 0 H THR A 23 1.172 1.227 0.267 1.00 0.00 H new ATOM 0 HA THR A 23 3.651 1.297 -1.321 1.00 0.00 H new ATOM 0 HB THR A 23 4.172 3.477 0.000 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.201 3.794 1.126 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.266 4.897 -1.802 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.959 3.406 -2.481 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.195 3.575 -2.322 1.00 0.00 H new ATOM 283 N ARG A 24 4.979 1.023 0.845 1.00 0.00 N ATOM 284 CA ARG A 24 5.667 0.417 1.971 1.00 0.00 C ATOM 285 C ARG A 24 6.856 1.281 2.395 1.00 0.00 C ATOM 286 O ARG A 24 7.780 1.499 1.613 1.00 0.00 O ATOM 287 CB ARG A 24 6.165 -0.987 1.622 1.00 0.00 C ATOM 288 CG ARG A 24 7.210 -1.466 2.632 1.00 0.00 C ATOM 289 CD ARG A 24 7.281 -2.994 2.665 1.00 0.00 C ATOM 290 NE ARG A 24 8.683 -3.432 2.843 1.00 0.00 N ATOM 291 CZ ARG A 24 9.084 -4.709 2.784 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.192 -5.682 2.553 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.378 -5.013 2.958 1.00 0.00 N ATOM 0 H ARG A 24 5.592 1.447 0.149 1.00 0.00 H new ATOM 0 HA ARG A 24 4.955 0.344 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.325 -1.681 1.606 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.596 -0.985 0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.187 -1.059 2.371 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.962 -1.088 3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.666 -3.377 3.479 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.878 -3.405 1.740 1.00 0.00 H new ATOM 0 HE ARG A 24 9.388 -2.717 3.022 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.207 -5.451 2.422 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.498 -6.654 2.508 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.057 -4.272 3.135 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.684 -5.985 2.913 1.00 0.00 H new ATOM 307 N ASN A 25 6.794 1.750 3.633 1.00 0.00 N ATOM 308 CA ASN A 25 7.854 2.586 4.170 1.00 0.00 C ATOM 309 C ASN A 25 8.016 3.826 3.289 1.00 0.00 C ATOM 310 O ASN A 25 9.076 4.451 3.278 1.00 0.00 O ATOM 311 CB ASN A 25 9.189 1.840 4.186 1.00 0.00 C ATOM 312 CG ASN A 25 10.213 2.567 5.061 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.881 3.496 4.638 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.299 2.093 6.300 1.00 0.00 N ATOM 0 H ASN A 25 6.026 1.567 4.279 1.00 0.00 H new ATOM 0 HA ASN A 25 7.582 2.861 5.189 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.039 0.827 4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.572 1.751 3.169 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.954 2.510 6.961 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.710 1.312 6.589 1.00 0.00 H new ATOM 321 N GLY A 26 6.950 4.146 2.570 1.00 0.00 N ATOM 322 CA GLY A 26 6.961 5.300 1.688 1.00 0.00 C ATOM 323 C GLY A 26 7.606 4.957 0.344 1.00 0.00 C ATOM 324 O GLY A 26 8.085 5.842 -0.363 1.00 0.00 O ATOM 0 H GLY A 26 6.073 3.626 2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.941 5.649 1.527 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.507 6.117 2.159 1.00 0.00 H new ATOM 328 N LEU A 27 7.599 3.669 0.032 1.00 0.00 N ATOM 329 CA LEU A 27 8.178 3.198 -1.215 1.00 0.00 C ATOM 330 C LEU A 27 7.310 2.073 -1.782 1.00 0.00 C ATOM 331 O LEU A 27 6.963 1.132 -1.070 1.00 0.00 O ATOM 332 CB LEU A 27 9.641 2.801 -1.009 1.00 0.00 C ATOM 333 CG LEU A 27 10.507 3.803 -0.243 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.679 3.102 0.445 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.975 4.936 -1.159 1.00 0.00 C ATOM 0 H LEU A 27 7.202 2.937 0.621 1.00 0.00 H new ATOM 0 HA LEU A 27 8.189 3.997 -1.956 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.667 1.849 -0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.093 2.634 -1.987 1.00 0.00 H new ATOM 0 HG LEU A 27 9.897 4.253 0.540 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.278 3.837 0.982 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.298 2.361 1.148 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.297 2.607 -0.304 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.589 5.634 -0.590 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.562 4.522 -1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.108 5.460 -1.562 1.00 0.00 H new ATOM 347 N PRO A 28 6.977 2.210 -3.083 1.00 0.00 N ATOM 348 CA PRO A 28 5.961 1.367 -3.689 1.00 0.00 C ATOM 349 C PRO A 28 6.498 -0.045 -3.939 1.00 0.00 C ATOM 350 O PRO A 28 6.944 -0.357 -5.043 1.00 0.00 O ATOM 351 CB PRO A 28 5.564 2.086 -4.968 1.00 0.00 C ATOM 352 CG PRO A 28 6.700 3.049 -5.273 1.00 0.00 C ATOM 353 CD PRO A 28 7.381 3.321 -3.940 1.00 0.00 C ATOM 0 HA PRO A 28 5.094 1.223 -3.044 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.421 1.379 -5.785 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.623 2.620 -4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.399 2.615 -5.988 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.323 3.971 -5.715 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.465 3.362 -4.050 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.066 4.278 -3.523 1.00 0.00 H new ATOM 361 N VAL A 29 6.438 -0.860 -2.896 1.00 0.00 N ATOM 362 CA VAL A 29 6.912 -2.230 -2.989 1.00 0.00 C ATOM 363 C VAL A 29 5.866 -3.169 -2.384 1.00 0.00 C ATOM 364 O VAL A 29 6.209 -4.220 -1.844 1.00 0.00 O ATOM 365 CB VAL A 29 8.284 -2.355 -2.323 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.320 -1.481 -3.033 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.204 -2.011 -0.834 1.00 0.00 C ATOM 0 H VAL A 29 6.068 -0.598 -1.982 1.00 0.00 H new ATOM 0 HA VAL A 29 7.044 -2.519 -4.032 1.00 0.00 H new ATOM 0 HB VAL A 29 8.605 -3.393 -2.410 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.286 -1.588 -2.540 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.407 -1.793 -4.074 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.006 -0.438 -2.992 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.192 -2.108 -0.385 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.850 -0.987 -0.716 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.512 -2.693 -0.340 1.00 0.00 H new