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 87:sc= 0.0107 USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.229) USER MOD Single : A 4 THR OG1 : rot 31:sc= 0.0626 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.03 USER MOD Single : A 11 ASN : amide:sc= -0.0227 X(o=-0.023,f=-0.1) USER MOD Single : A 12 THR OG1 : rot 79:sc= 1.23 USER MOD Single : A 18 SER OG : rot -61:sc= 0.15 USER MOD Single : A 25 ASN : amide:sc= -0.0579 K(o=-0.058,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.608 -2.698 -2.614 1.00 0.00 N ATOM 2 CA CYS A 1 3.573 -3.521 -2.012 1.00 0.00 C ATOM 3 C CYS A 1 2.903 -4.337 -3.120 1.00 0.00 C ATOM 4 O CYS A 1 2.720 -5.545 -2.981 1.00 0.00 O ATOM 5 CB CYS A 1 2.561 -2.678 -1.233 1.00 0.00 C ATOM 6 SG CYS A 1 3.137 -2.110 0.408 1.00 0.00 S ATOM 0 H3 CYS A 1 5.286 -2.403 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 1 4.021 -4.197 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.298 -1.806 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.649 -3.261 -1.101 1.00 0.00 H new ATOM 11 N GLY A 2 2.555 -3.644 -4.194 1.00 0.00 N ATOM 12 CA GLY A 2 1.910 -4.289 -5.324 1.00 0.00 C ATOM 13 C GLY A 2 0.386 -4.242 -5.186 1.00 0.00 C ATOM 14 O GLY A 2 -0.334 -4.362 -6.176 1.00 0.00 O ATOM 0 H GLY A 2 2.708 -2.642 -4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.210 -3.796 -6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.241 -5.325 -5.393 1.00 0.00 H new ATOM 18 N GLU A 3 -0.059 -4.067 -3.950 1.00 0.00 N ATOM 19 CA GLU A 3 -1.483 -4.003 -3.670 1.00 0.00 C ATOM 20 C GLU A 3 -2.000 -2.578 -3.875 1.00 0.00 C ATOM 21 O GLU A 3 -1.221 -1.626 -3.886 1.00 0.00 O ATOM 22 CB GLU A 3 -1.786 -4.498 -2.254 1.00 0.00 C ATOM 23 CG GLU A 3 -3.176 -5.132 -2.181 1.00 0.00 C ATOM 24 CD GLU A 3 -3.477 -5.632 -0.766 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.600 -6.330 -0.213 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.576 -5.304 -0.271 1.00 0.00 O ATOM 0 H GLU A 3 0.542 -3.968 -3.132 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.001 -4.661 -4.368 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.034 -5.226 -1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.725 -3.666 -1.553 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.929 -4.403 -2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.239 -5.962 -2.885 1.00 0.00 H new ATOM 33 N THR A 4 -3.312 -2.475 -4.033 1.00 0.00 N ATOM 34 CA THR A 4 -3.943 -1.183 -4.237 1.00 0.00 C ATOM 35 C THR A 4 -4.988 -0.921 -3.151 1.00 0.00 C ATOM 36 O THR A 4 -5.767 -1.809 -2.809 1.00 0.00 O ATOM 37 CB THR A 4 -4.519 -1.156 -5.654 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.416 -2.264 -5.685 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.473 -1.494 -6.719 1.00 0.00 C ATOM 0 H THR A 4 -3.955 -3.267 -4.024 1.00 0.00 H new ATOM 0 HA THR A 4 -3.220 -0.372 -4.149 1.00 0.00 H new ATOM 0 HB THR A 4 -4.937 -0.170 -5.857 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.794 -2.404 -4.792 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.935 -1.461 -7.706 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.660 -0.769 -6.674 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.078 -2.493 -6.537 1.00 0.00 H new ATOM 47 N CYS A 5 -4.970 0.301 -2.640 1.00 0.00 N ATOM 48 CA CYS A 5 -5.907 0.690 -1.599 1.00 0.00 C ATOM 49 C CYS A 5 -7.017 1.525 -2.240 1.00 0.00 C ATOM 50 O CYS A 5 -7.292 2.640 -1.800 1.00 0.00 O ATOM 51 CB CYS A 5 -5.210 1.442 -0.463 1.00 0.00 C ATOM 52 SG CYS A 5 -4.725 3.160 -0.865 1.00 0.00 S ATOM 0 H CYS A 5 -4.322 1.035 -2.927 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.340 -0.201 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.872 1.459 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.319 0.886 -0.171 1.00 0.00 H new ATOM 57 N VAL A 6 -7.625 0.953 -3.269 1.00 0.00 N ATOM 58 CA VAL A 6 -8.699 1.631 -3.975 1.00 0.00 C ATOM 59 C VAL A 6 -9.836 1.932 -2.997 1.00 0.00 C ATOM 60 O VAL A 6 -10.616 2.858 -3.213 1.00 0.00 O ATOM 61 CB VAL A 6 -9.148 0.793 -5.174 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.568 1.166 -5.602 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.168 0.936 -6.340 1.00 0.00 C ATOM 0 H VAL A 6 -7.394 0.028 -3.631 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.352 2.584 -4.373 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.154 -0.253 -4.868 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.863 0.556 -6.456 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.256 0.989 -4.775 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.599 2.219 -5.881 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.510 0.331 -7.179 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.115 1.981 -6.644 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.180 0.598 -6.028 1.00 0.00 H new ATOM 73 N GLY A 7 -9.893 1.133 -1.942 1.00 0.00 N ATOM 74 CA GLY A 7 -10.922 1.302 -0.930 1.00 0.00 C ATOM 75 C GLY A 7 -10.501 2.341 0.111 1.00 0.00 C ATOM 76 O GLY A 7 -11.345 3.034 0.678 1.00 0.00 O ATOM 0 H GLY A 7 -9.243 0.367 -1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.854 1.612 -1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.115 0.348 -0.440 1.00 0.00 H new ATOM 80 N GLY A 8 -9.184 2.378 0.357 1.00 0.00 N ATOM 81 CA GLY A 8 -8.642 3.348 1.294 1.00 0.00 C ATOM 82 C GLY A 8 -7.840 2.655 2.397 1.00 0.00 C ATOM 83 O GLY A 8 -7.543 3.259 3.426 1.00 0.00 O ATOM 0 H GLY A 8 -8.496 1.760 -0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.003 4.054 0.763 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.454 3.924 1.737 1.00 0.00 H new ATOM 87 N THR A 9 -7.513 1.396 2.145 1.00 0.00 N ATOM 88 CA THR A 9 -6.751 0.614 3.105 1.00 0.00 C ATOM 89 C THR A 9 -5.898 -0.431 2.384 1.00 0.00 C ATOM 90 O THR A 9 -6.185 -0.792 1.243 1.00 0.00 O ATOM 91 CB THR A 9 -7.735 0.009 4.108 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.620 1.082 4.417 1.00 0.00 O ATOM 93 CG2 THR A 9 -7.074 -0.326 5.447 1.00 0.00 C ATOM 0 H THR A 9 -7.761 0.898 1.290 1.00 0.00 H new ATOM 0 HA THR A 9 -6.047 1.239 3.655 1.00 0.00 H new ATOM 0 HB THR A 9 -8.176 -0.894 3.685 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.292 0.776 5.061 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.816 -0.752 6.122 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.272 -1.047 5.287 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.662 0.582 5.887 1.00 0.00 H new ATOM 101 N CYS A 10 -4.867 -0.889 3.079 1.00 0.00 N ATOM 102 CA CYS A 10 -3.971 -1.886 2.519 1.00 0.00 C ATOM 103 C CYS A 10 -4.050 -3.144 3.386 1.00 0.00 C ATOM 104 O CYS A 10 -4.150 -3.054 4.609 1.00 0.00 O ATOM 105 CB CYS A 10 -2.539 -1.359 2.407 1.00 0.00 C ATOM 106 SG CYS A 10 -2.330 0.060 1.271 1.00 0.00 S ATOM 0 H CYS A 10 -4.632 -0.588 4.025 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.281 -2.127 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.196 -1.066 3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.893 -2.171 2.074 1.00 0.00 H new ATOM 111 N ASN A 11 -4.003 -4.288 2.719 1.00 0.00 N ATOM 112 CA ASN A 11 -4.068 -5.562 3.414 1.00 0.00 C ATOM 113 C ASN A 11 -2.652 -6.011 3.780 1.00 0.00 C ATOM 114 O ASN A 11 -2.397 -6.409 4.916 1.00 0.00 O ATOM 115 CB ASN A 11 -4.691 -6.642 2.527 1.00 0.00 C ATOM 116 CG ASN A 11 -6.217 -6.522 2.507 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.780 -5.508 2.129 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.851 -7.610 2.934 1.00 0.00 N ATOM 0 H ASN A 11 -3.921 -4.359 1.705 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.681 -5.429 4.305 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.302 -6.553 1.513 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.405 -7.628 2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.871 -7.629 2.959 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.318 -8.425 3.236 1.00 0.00 H new ATOM 125 N THR A 12 -1.767 -5.933 2.797 1.00 0.00 N ATOM 126 CA THR A 12 -0.384 -6.327 3.002 1.00 0.00 C ATOM 127 C THR A 12 0.209 -5.586 4.201 1.00 0.00 C ATOM 128 O THR A 12 -0.091 -4.413 4.422 1.00 0.00 O ATOM 129 CB THR A 12 0.376 -6.078 1.697 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.136 -7.063 0.804 1.00 0.00 O ATOM 131 CG2 THR A 12 1.864 -6.418 1.813 1.00 0.00 C ATOM 0 H THR A 12 -1.981 -5.603 1.856 1.00 0.00 H new ATOM 0 HA THR A 12 -0.306 -7.387 3.244 1.00 0.00 H new ATOM 0 HB THR A 12 0.263 -5.034 1.404 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.008 -6.774 0.464 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.357 -6.224 0.860 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.318 -5.802 2.589 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.978 -7.471 2.072 1.00 0.00 H new ATOM 139 N PRO A 13 1.057 -6.313 4.959 1.00 0.00 N ATOM 140 CA PRO A 13 1.498 -5.836 6.259 1.00 0.00 C ATOM 141 C PRO A 13 2.535 -4.720 6.109 1.00 0.00 C ATOM 142 O PRO A 13 3.501 -4.861 5.361 1.00 0.00 O ATOM 143 CB PRO A 13 2.046 -7.065 6.965 1.00 0.00 C ATOM 144 CG PRO A 13 2.332 -8.080 5.869 1.00 0.00 C ATOM 145 CD PRO A 13 1.422 -7.705 4.710 1.00 0.00 C ATOM 0 HA PRO A 13 0.691 -5.388 6.839 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.952 -6.825 7.521 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.326 -7.457 7.683 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.380 -8.048 5.570 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.130 -9.094 6.213 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.933 -7.815 3.754 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.541 -8.345 4.676 1.00 0.00 H new ATOM 153 N GLY A 14 2.299 -3.636 6.834 1.00 0.00 N ATOM 154 CA GLY A 14 3.200 -2.496 6.791 1.00 0.00 C ATOM 155 C GLY A 14 3.019 -1.702 5.496 1.00 0.00 C ATOM 156 O GLY A 14 3.850 -0.860 5.159 1.00 0.00 O ATOM 0 H GLY A 14 1.497 -3.523 7.454 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.014 -1.848 7.648 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.231 -2.840 6.870 1.00 0.00 H new ATOM 160 N CYS A 15 1.929 -2.000 4.804 1.00 0.00 N ATOM 161 CA CYS A 15 1.629 -1.325 3.553 1.00 0.00 C ATOM 162 C CYS A 15 0.677 -0.165 3.849 1.00 0.00 C ATOM 163 O CYS A 15 -0.370 -0.358 4.466 1.00 0.00 O ATOM 164 CB CYS A 15 1.050 -2.288 2.515 1.00 0.00 C ATOM 165 SG CYS A 15 2.261 -3.450 1.786 1.00 0.00 S ATOM 0 H CYS A 15 1.243 -2.700 5.086 1.00 0.00 H new ATOM 0 HA CYS A 15 2.549 -0.936 3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.250 -2.864 2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.598 -1.706 1.712 1.00 0.00 H new ATOM 170 N THR A 16 1.074 1.015 3.396 1.00 0.00 N ATOM 171 CA THR A 16 0.268 2.206 3.605 1.00 0.00 C ATOM 172 C THR A 16 -0.641 2.454 2.400 1.00 0.00 C ATOM 173 O THR A 16 -0.339 2.018 1.290 1.00 0.00 O ATOM 174 CB THR A 16 1.215 3.371 3.901 1.00 0.00 C ATOM 175 OG1 THR A 16 2.218 3.268 2.895 1.00 0.00 O ATOM 176 CG2 THR A 16 1.981 3.185 5.212 1.00 0.00 C ATOM 0 H THR A 16 1.943 1.172 2.885 1.00 0.00 H new ATOM 0 HA THR A 16 -0.401 2.086 4.457 1.00 0.00 H new ATOM 0 HB THR A 16 0.645 4.299 3.943 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.873 3.987 3.012 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.638 4.039 5.374 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.275 3.109 6.039 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.577 2.274 5.159 1.00 0.00 H new ATOM 184 N CYS A 17 -1.737 3.152 2.659 1.00 0.00 N ATOM 185 CA CYS A 17 -2.692 3.462 1.609 1.00 0.00 C ATOM 186 C CYS A 17 -2.202 4.706 0.865 1.00 0.00 C ATOM 187 O CYS A 17 -2.477 5.831 1.280 1.00 0.00 O ATOM 188 CB CYS A 17 -4.104 3.651 2.167 1.00 0.00 C ATOM 189 SG CYS A 17 -5.370 4.089 0.920 1.00 0.00 S ATOM 0 H CYS A 17 -1.985 3.512 3.581 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.755 2.625 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.409 2.731 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.078 4.432 2.927 1.00 0.00 H new ATOM 194 N SER A 18 -1.484 4.462 -0.221 1.00 0.00 N ATOM 195 CA SER A 18 -1.059 5.542 -1.096 1.00 0.00 C ATOM 196 C SER A 18 -1.943 5.582 -2.344 1.00 0.00 C ATOM 197 O SER A 18 -1.473 5.320 -3.451 1.00 0.00 O ATOM 198 CB SER A 18 0.411 5.386 -1.491 1.00 0.00 C ATOM 199 OG SER A 18 0.846 6.433 -2.353 1.00 0.00 O ATOM 0 H SER A 18 -1.186 3.532 -0.515 1.00 0.00 H new ATOM 0 HA SER A 18 -1.163 6.482 -0.554 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.029 5.376 -0.593 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.553 4.426 -1.987 1.00 0.00 H new ATOM 0 HG SER A 18 0.322 6.414 -3.181 1.00 0.00 H new ATOM 205 N TRP A 19 -3.207 5.913 -2.125 1.00 0.00 N ATOM 206 CA TRP A 19 -4.188 5.869 -3.196 1.00 0.00 C ATOM 207 C TRP A 19 -3.496 6.303 -4.490 1.00 0.00 C ATOM 208 O TRP A 19 -2.591 7.135 -4.465 1.00 0.00 O ATOM 209 CB TRP A 19 -5.410 6.726 -2.855 1.00 0.00 C ATOM 210 CG TRP A 19 -6.746 6.081 -3.229 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.502 5.260 -2.488 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.457 6.238 -4.475 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.644 4.878 -3.161 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.616 5.491 -4.408 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.132 6.985 -5.621 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.543 5.420 -5.455 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.069 6.903 -6.658 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.240 6.157 -6.606 1.00 0.00 C ATOM 0 H TRP A 19 -3.574 6.213 -1.222 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.569 4.857 -3.328 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.407 6.936 -1.785 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.324 7.684 -3.368 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.249 4.938 -1.489 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.374 4.260 -2.808 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.231 7.575 -5.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.443 4.828 -5.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.867 7.459 -7.562 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.914 6.146 -7.450 1.00 0.00 H new ATOM 229 N PRO A 20 -3.961 5.704 -5.619 1.00 0.00 N ATOM 230 CA PRO A 20 -4.904 4.601 -5.547 1.00 0.00 C ATOM 231 C PRO A 20 -4.208 3.311 -5.107 1.00 0.00 C ATOM 232 O PRO A 20 -4.867 2.337 -4.747 1.00 0.00 O ATOM 233 CB PRO A 20 -5.506 4.506 -6.939 1.00 0.00 C ATOM 234 CG PRO A 20 -4.548 5.248 -7.858 1.00 0.00 C ATOM 235 CD PRO A 20 -3.602 6.059 -6.988 1.00 0.00 C ATOM 0 HA PRO A 20 -5.682 4.762 -4.801 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.616 3.466 -7.247 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.499 4.954 -6.966 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.990 4.545 -8.476 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.098 5.901 -8.536 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.561 5.815 -7.200 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.721 7.128 -7.164 1.00 0.00 H new ATOM 243 N VAL A 21 -2.884 3.347 -5.151 1.00 0.00 N ATOM 244 CA VAL A 21 -2.094 2.152 -4.906 1.00 0.00 C ATOM 245 C VAL A 21 -1.604 2.158 -3.457 1.00 0.00 C ATOM 246 O VAL A 21 -1.861 3.105 -2.715 1.00 0.00 O ATOM 247 CB VAL A 21 -0.954 2.061 -5.923 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.270 2.845 -5.445 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.593 0.602 -6.212 1.00 0.00 C ATOM 0 H VAL A 21 -2.338 4.185 -5.353 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.703 1.258 -5.039 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.298 2.512 -6.854 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.066 2.764 -6.186 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.002 3.893 -5.313 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.615 2.437 -4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.220 0.565 -6.938 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.278 0.116 -5.289 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.464 0.085 -6.616 1.00 0.00 H new ATOM 259 N CYS A 22 -0.907 1.090 -3.097 1.00 0.00 N ATOM 260 CA CYS A 22 -0.379 0.960 -1.750 1.00 0.00 C ATOM 261 C CYS A 22 1.115 1.292 -1.786 1.00 0.00 C ATOM 262 O CYS A 22 1.697 1.433 -2.860 1.00 0.00 O ATOM 263 CB CYS A 22 -0.640 -0.432 -1.171 1.00 0.00 C ATOM 264 SG CYS A 22 -2.367 -0.732 -0.646 1.00 0.00 S ATOM 0 H CYS A 22 -0.696 0.307 -3.715 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.890 1.658 -1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.367 -1.178 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.017 -0.583 -0.314 1.00 0.00 H new ATOM 269 N THR A 23 1.691 1.407 -0.598 1.00 0.00 N ATOM 270 CA THR A 23 3.105 1.719 -0.480 1.00 0.00 C ATOM 271 C THR A 23 3.712 0.998 0.725 1.00 0.00 C ATOM 272 O THR A 23 2.987 0.507 1.589 1.00 0.00 O ATOM 273 CB THR A 23 3.249 3.241 -0.414 1.00 0.00 C ATOM 274 OG1 THR A 23 2.091 3.669 0.297 1.00 0.00 O ATOM 275 CG2 THR A 23 3.110 3.903 -1.786 1.00 0.00 C ATOM 0 H THR A 23 1.204 1.290 0.291 1.00 0.00 H new ATOM 0 HA THR A 23 3.662 1.362 -1.346 1.00 0.00 H new ATOM 0 HB THR A 23 4.219 3.495 0.014 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.268 3.637 1.260 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.220 4.982 -1.682 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.883 3.522 -2.454 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.128 3.677 -2.201 1.00 0.00 H new ATOM 283 N ARG A 24 5.036 0.957 0.745 1.00 0.00 N ATOM 284 CA ARG A 24 5.748 0.305 1.830 1.00 0.00 C ATOM 285 C ARG A 24 6.879 1.201 2.338 1.00 0.00 C ATOM 286 O ARG A 24 7.812 1.509 1.598 1.00 0.00 O ATOM 287 CB ARG A 24 6.333 -1.035 1.378 1.00 0.00 C ATOM 288 CG ARG A 24 7.393 -1.532 2.364 1.00 0.00 C ATOM 289 CD ARG A 24 7.235 -3.030 2.630 1.00 0.00 C ATOM 290 NE ARG A 24 8.463 -3.564 3.260 1.00 0.00 N ATOM 291 CZ ARG A 24 8.754 -4.869 3.350 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.907 -5.781 2.853 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.892 -5.263 3.939 1.00 0.00 N ATOM 0 H ARG A 24 5.634 1.365 0.027 1.00 0.00 H new ATOM 0 HA ARG A 24 5.034 0.125 2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.536 -1.774 1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.775 -0.927 0.387 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.388 -1.333 1.965 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.309 -0.982 3.301 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.378 -3.204 3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.038 -3.555 1.695 1.00 0.00 H new ATOM 0 HE ARG A 24 9.129 -2.897 3.650 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.040 -5.482 2.406 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.129 -6.774 2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.536 -4.569 4.319 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.113 -6.256 4.007 1.00 0.00 H new ATOM 307 N ASN A 25 6.759 1.596 3.597 1.00 0.00 N ATOM 308 CA ASN A 25 7.760 2.451 4.212 1.00 0.00 C ATOM 309 C ASN A 25 7.898 3.736 3.394 1.00 0.00 C ATOM 310 O ASN A 25 8.932 4.401 3.445 1.00 0.00 O ATOM 311 CB ASN A 25 9.126 1.763 4.247 1.00 0.00 C ATOM 312 CG ASN A 25 9.190 0.727 5.371 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.656 0.912 6.453 1.00 0.00 O ATOM 314 ND2 ASN A 25 9.871 -0.371 5.057 1.00 0.00 N ATOM 0 H ASN A 25 5.984 1.340 4.208 1.00 0.00 H new ATOM 0 HA ASN A 25 7.439 2.667 5.231 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.318 1.278 3.290 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.909 2.508 4.389 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.971 -1.122 5.740 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.293 -0.462 4.133 1.00 0.00 H new ATOM 321 N GLY A 26 6.841 4.049 2.659 1.00 0.00 N ATOM 322 CA GLY A 26 6.832 5.243 1.831 1.00 0.00 C ATOM 323 C GLY A 26 7.502 4.979 0.481 1.00 0.00 C ATOM 324 O GLY A 26 8.007 5.903 -0.156 1.00 0.00 O ATOM 0 H GLY A 26 5.985 3.496 2.620 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.805 5.573 1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.351 6.051 2.347 1.00 0.00 H new ATOM 328 N LEU A 27 7.486 3.715 0.085 1.00 0.00 N ATOM 329 CA LEU A 27 8.086 3.319 -1.178 1.00 0.00 C ATOM 330 C LEU A 27 7.251 2.201 -1.805 1.00 0.00 C ATOM 331 O LEU A 27 6.914 1.223 -1.138 1.00 0.00 O ATOM 332 CB LEU A 27 9.557 2.950 -0.979 1.00 0.00 C ATOM 333 CG LEU A 27 10.399 3.952 -0.186 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.642 3.281 0.400 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.754 5.168 -1.043 1.00 0.00 C ATOM 0 H LEU A 27 7.067 2.952 0.616 1.00 0.00 H new ATOM 0 HA LEU A 27 8.082 4.153 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.604 1.986 -0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.014 2.818 -1.960 1.00 0.00 H new ATOM 0 HG LEU A 27 9.803 4.312 0.652 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.223 4.015 0.959 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.339 2.474 1.067 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.251 2.875 -0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.352 5.865 -0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.324 4.845 -1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.839 5.662 -1.370 1.00 0.00 H new ATOM 347 N PRO A 28 6.935 2.385 -3.105 1.00 0.00 N ATOM 348 CA PRO A 28 5.947 1.546 -3.762 1.00 0.00 C ATOM 349 C PRO A 28 6.518 0.159 -4.061 1.00 0.00 C ATOM 350 O PRO A 28 7.074 -0.070 -5.135 1.00 0.00 O ATOM 351 CB PRO A 28 5.554 2.310 -5.016 1.00 0.00 C ATOM 352 CG PRO A 28 6.673 3.309 -5.262 1.00 0.00 C ATOM 353 CD PRO A 28 7.328 3.539 -3.908 1.00 0.00 C ATOM 0 HA PRO A 28 5.074 1.356 -3.138 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.439 1.636 -5.864 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.599 2.818 -4.881 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.392 2.921 -5.983 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.282 4.241 -5.671 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.412 3.607 -3.999 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.987 4.470 -3.456 1.00 0.00 H new ATOM 361 N VAL A 29 6.362 -0.732 -3.093 1.00 0.00 N ATOM 362 CA VAL A 29 6.855 -2.091 -3.239 1.00 0.00 C ATOM 363 C VAL A 29 5.882 -3.058 -2.562 1.00 0.00 C ATOM 364 O VAL A 29 6.295 -4.082 -2.020 1.00 0.00 O ATOM 365 CB VAL A 29 8.279 -2.193 -2.690 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.227 -1.259 -3.445 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.309 -1.906 -1.187 1.00 0.00 C ATOM 0 H VAL A 29 5.901 -0.539 -2.204 1.00 0.00 H new ATOM 0 HA VAL A 29 6.907 -2.367 -4.292 1.00 0.00 H new ATOM 0 HB VAL A 29 8.624 -3.215 -2.843 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.232 -1.352 -3.034 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.240 -1.530 -4.501 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.885 -0.230 -3.338 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.333 -1.985 -0.822 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.934 -0.899 -1.001 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.681 -2.629 -0.666 1.00 0.00 H new TER 377 VAL A 29