USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 Single : A 1 CYS N :NH3+ 155:sc= 0.645 (180deg=0.228) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -160:sc= -0.332 USER MOD Single : A 11 ASN : amide:sc= -0.22 K(o=-0.22,f=-1.5) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.373 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0524 USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= 0.809 (180deg=0.733) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.656 1.626 -3.196 1.00 0.00 N ATOM 2 CA CYS A 1 4.379 0.207 -3.376 1.00 0.00 C ATOM 3 C CYS A 1 3.585 -0.029 -4.651 1.00 0.00 C ATOM 4 O CYS A 1 3.844 -0.973 -5.387 1.00 0.00 O ATOM 5 CB CYS A 1 3.606 -0.333 -2.173 1.00 0.00 C ATOM 6 SG CYS A 1 4.255 0.236 -0.567 1.00 0.00 S ATOM 0 H3 CYS A 1 4.801 1.826 -2.186 1.00 0.00 H new ATOM 0 HA CYS A 1 5.329 -0.321 -3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.562 -0.033 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.628 -1.422 -2.198 1.00 0.00 H new ATOM 11 N GLY A 2 2.612 0.841 -4.897 1.00 0.00 N ATOM 12 CA GLY A 2 1.784 0.714 -6.086 1.00 0.00 C ATOM 13 C GLY A 2 0.681 -0.319 -5.923 1.00 0.00 C ATOM 14 O GLY A 2 -0.410 -0.156 -6.471 1.00 0.00 O ATOM 0 H GLY A 2 2.380 1.632 -4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.339 1.681 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.412 0.439 -6.934 1.00 0.00 H new ATOM 18 N GLU A 3 0.982 -1.384 -5.184 1.00 0.00 N ATOM 19 CA GLU A 3 0.041 -2.469 -4.945 1.00 0.00 C ATOM 20 C GLU A 3 -1.245 -1.981 -4.300 1.00 0.00 C ATOM 21 O GLU A 3 -1.346 -0.851 -3.810 1.00 0.00 O ATOM 22 CB GLU A 3 0.654 -3.530 -4.035 1.00 0.00 C ATOM 23 CG GLU A 3 2.007 -4.034 -4.498 1.00 0.00 C ATOM 24 CD GLU A 3 1.906 -4.847 -5.771 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.202 -5.877 -5.755 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.522 -4.453 -6.780 1.00 0.00 O ATOM 0 H GLU A 3 1.888 -1.517 -4.734 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.189 -2.893 -5.923 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.756 -3.118 -3.031 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.032 -4.374 -3.965 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.673 -3.186 -4.661 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.454 -4.644 -3.713 1.00 0.00 H new ATOM 33 N THR A 4 -2.208 -2.869 -4.277 1.00 0.00 N ATOM 34 CA THR A 4 -3.498 -2.601 -3.684 1.00 0.00 C ATOM 35 C THR A 4 -3.800 -3.633 -2.609 1.00 0.00 C ATOM 36 O THR A 4 -3.281 -4.749 -2.643 1.00 0.00 O ATOM 37 CB THR A 4 -4.620 -2.607 -4.738 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.507 -3.771 -5.568 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.561 -1.357 -5.605 1.00 0.00 C ATOM 0 H THR A 4 -2.120 -3.805 -4.672 1.00 0.00 H new ATOM 0 HA THR A 4 -3.458 -1.607 -3.239 1.00 0.00 H new ATOM 0 HB THR A 4 -5.576 -2.622 -4.214 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.225 -3.768 -6.235 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.364 -1.387 -6.341 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.676 -0.473 -4.977 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.600 -1.315 -6.118 1.00 0.00 H new ATOM 47 N CYS A 5 -4.620 -3.256 -1.652 1.00 0.00 N ATOM 48 CA CYS A 5 -4.976 -4.148 -0.566 1.00 0.00 C ATOM 49 C CYS A 5 -6.313 -4.818 -0.805 1.00 0.00 C ATOM 50 O CYS A 5 -7.281 -4.180 -1.215 1.00 0.00 O ATOM 51 CB CYS A 5 -4.995 -3.398 0.755 1.00 0.00 C ATOM 52 SG CYS A 5 -5.409 -1.631 0.605 1.00 0.00 S ATOM 0 H CYS A 5 -5.055 -2.335 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.216 -4.928 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.717 -3.873 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.017 -3.492 1.227 1.00 0.00 H new ATOM 57 N VAL A 6 -6.362 -6.106 -0.522 1.00 0.00 N ATOM 58 CA VAL A 6 -7.580 -6.880 -0.681 1.00 0.00 C ATOM 59 C VAL A 6 -8.443 -6.723 0.559 1.00 0.00 C ATOM 60 O VAL A 6 -8.655 -7.662 1.327 1.00 0.00 O ATOM 61 CB VAL A 6 -7.288 -8.374 -0.941 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.547 -9.102 -1.395 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.174 -8.536 -1.965 1.00 0.00 C ATOM 0 H VAL A 6 -5.566 -6.643 -0.178 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.110 -6.499 -1.554 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.957 -8.821 -0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.316 -10.152 -1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.311 -9.024 -0.622 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.916 -8.651 -2.317 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.985 -9.596 -2.133 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.471 -8.068 -2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.266 -8.060 -1.594 1.00 0.00 H new ATOM 73 N GLY A 7 -8.906 -5.507 0.758 1.00 0.00 N ATOM 74 CA GLY A 7 -9.720 -5.194 1.910 1.00 0.00 C ATOM 75 C GLY A 7 -8.871 -4.859 3.115 1.00 0.00 C ATOM 76 O GLY A 7 -9.298 -5.023 4.254 1.00 0.00 O ATOM 0 H GLY A 7 -8.731 -4.719 0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.372 -4.352 1.678 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.365 -6.042 2.142 1.00 0.00 H new ATOM 80 N GLY A 8 -7.663 -4.373 2.855 1.00 0.00 N ATOM 81 CA GLY A 8 -6.771 -4.002 3.938 1.00 0.00 C ATOM 82 C GLY A 8 -5.487 -4.809 3.959 1.00 0.00 C ATOM 83 O GLY A 8 -4.545 -4.470 4.671 1.00 0.00 O ATOM 0 H GLY A 8 -7.286 -4.230 1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.526 -2.944 3.851 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.290 -4.132 4.888 1.00 0.00 H new ATOM 87 N THR A 9 -5.452 -5.882 3.189 1.00 0.00 N ATOM 88 CA THR A 9 -4.281 -6.743 3.141 1.00 0.00 C ATOM 89 C THR A 9 -3.281 -6.305 2.074 1.00 0.00 C ATOM 90 O THR A 9 -3.593 -6.296 0.884 1.00 0.00 O ATOM 91 CB THR A 9 -4.701 -8.193 2.866 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.818 -8.205 1.967 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.065 -8.912 4.156 1.00 0.00 C ATOM 0 H THR A 9 -6.221 -6.179 2.588 1.00 0.00 H new ATOM 0 HA THR A 9 -3.794 -6.667 4.113 1.00 0.00 H new ATOM 0 HB THR A 9 -3.859 -8.717 2.413 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.283 -9.065 2.034 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.359 -9.937 3.931 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.204 -8.920 4.824 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.894 -8.395 4.639 1.00 0.00 H new ATOM 101 N CYS A 10 -2.076 -5.961 2.505 1.00 0.00 N ATOM 102 CA CYS A 10 -1.024 -5.542 1.587 1.00 0.00 C ATOM 103 C CYS A 10 0.058 -6.607 1.478 1.00 0.00 C ATOM 104 O CYS A 10 0.504 -7.154 2.484 1.00 0.00 O ATOM 105 CB CYS A 10 -0.423 -4.211 2.033 1.00 0.00 C ATOM 106 SG CYS A 10 -1.550 -2.810 1.793 1.00 0.00 S ATOM 0 H CYS A 10 -1.801 -5.964 3.487 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.468 -5.408 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.152 -4.276 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.497 -4.030 1.478 1.00 0.00 H new ATOM 111 N ASN A 11 0.462 -6.900 0.247 1.00 0.00 N ATOM 112 CA ASN A 11 1.488 -7.906 -0.011 1.00 0.00 C ATOM 113 C ASN A 11 2.869 -7.388 0.378 1.00 0.00 C ATOM 114 O ASN A 11 3.611 -8.054 1.098 1.00 0.00 O ATOM 115 CB ASN A 11 1.468 -8.307 -1.493 1.00 0.00 C ATOM 116 CG ASN A 11 2.459 -9.413 -1.831 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.672 -9.236 -1.741 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.943 -10.565 -2.233 1.00 0.00 N ATOM 0 H ASN A 11 0.093 -6.453 -0.592 1.00 0.00 H new ATOM 0 HA ASN A 11 1.271 -8.783 0.599 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.463 -8.635 -1.760 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.690 -7.431 -2.102 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.558 -11.341 -2.480 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.931 -10.676 -2.296 1.00 0.00 H new ATOM 125 N THR A 12 3.211 -6.203 -0.116 1.00 0.00 N ATOM 126 CA THR A 12 4.505 -5.603 0.164 1.00 0.00 C ATOM 127 C THR A 12 4.642 -5.229 1.643 1.00 0.00 C ATOM 128 O THR A 12 3.862 -4.428 2.180 1.00 0.00 O ATOM 129 CB THR A 12 4.713 -4.356 -0.706 1.00 0.00 C ATOM 130 OG1 THR A 12 3.980 -4.498 -1.930 1.00 0.00 O ATOM 131 CG2 THR A 12 6.189 -4.148 -1.015 1.00 0.00 C ATOM 0 H THR A 12 2.606 -5.640 -0.714 1.00 0.00 H new ATOM 0 HA THR A 12 5.269 -6.343 -0.073 1.00 0.00 H new ATOM 0 HB THR A 12 4.351 -3.487 -0.157 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.112 -3.701 -2.485 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.310 -3.258 -1.633 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.741 -4.021 -0.084 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.575 -5.016 -1.550 1.00 0.00 H new ATOM 139 N PRO A 13 5.641 -5.811 2.323 1.00 0.00 N ATOM 140 CA PRO A 13 5.884 -5.556 3.740 1.00 0.00 C ATOM 141 C PRO A 13 6.192 -4.093 4.024 1.00 0.00 C ATOM 142 O PRO A 13 7.058 -3.479 3.392 1.00 0.00 O ATOM 143 CB PRO A 13 7.090 -6.441 4.078 1.00 0.00 C ATOM 144 CG PRO A 13 7.718 -6.767 2.767 1.00 0.00 C ATOM 145 CD PRO A 13 6.603 -6.771 1.761 1.00 0.00 C ATOM 0 HA PRO A 13 5.004 -5.780 4.343 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.790 -5.919 4.731 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.780 -7.345 4.601 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.477 -6.030 2.505 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.214 -7.737 2.803 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.950 -6.463 0.774 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.164 -7.763 1.650 1.00 0.00 H new ATOM 153 N GLY A 14 5.468 -3.542 4.983 1.00 0.00 N ATOM 154 CA GLY A 14 5.652 -2.161 5.350 1.00 0.00 C ATOM 155 C GLY A 14 4.700 -1.245 4.623 1.00 0.00 C ATOM 156 O GLY A 14 4.630 -0.052 4.919 1.00 0.00 O ATOM 0 H GLY A 14 4.751 -4.034 5.516 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.509 -2.051 6.425 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.678 -1.863 5.132 1.00 0.00 H new ATOM 160 N CYS A 15 3.955 -1.795 3.678 1.00 0.00 N ATOM 161 CA CYS A 15 3.000 -0.996 2.933 1.00 0.00 C ATOM 162 C CYS A 15 1.659 -0.998 3.643 1.00 0.00 C ATOM 163 O CYS A 15 1.041 -2.045 3.829 1.00 0.00 O ATOM 164 CB CYS A 15 2.848 -1.498 1.496 1.00 0.00 C ATOM 165 SG CYS A 15 4.400 -1.457 0.542 1.00 0.00 S ATOM 0 H CYS A 15 3.993 -2.779 3.412 1.00 0.00 H new ATOM 0 HA CYS A 15 3.377 0.026 2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.470 -2.520 1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.101 -0.891 0.985 1.00 0.00 H new ATOM 170 N THR A 16 1.223 0.180 4.040 1.00 0.00 N ATOM 171 CA THR A 16 -0.041 0.330 4.733 1.00 0.00 C ATOM 172 C THR A 16 -1.166 0.555 3.738 1.00 0.00 C ATOM 173 O THR A 16 -1.002 1.249 2.730 1.00 0.00 O ATOM 174 CB THR A 16 0.004 1.478 5.771 1.00 0.00 C ATOM 175 OG1 THR A 16 -1.254 1.585 6.448 1.00 0.00 O ATOM 176 CG2 THR A 16 0.346 2.809 5.115 1.00 0.00 C ATOM 0 H THR A 16 1.729 1.053 3.893 1.00 0.00 H new ATOM 0 HA THR A 16 -0.230 -0.595 5.278 1.00 0.00 H new ATOM 0 HB THR A 16 0.787 1.240 6.492 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.212 2.313 7.103 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.369 3.593 5.872 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.323 2.738 4.636 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.409 3.050 4.366 1.00 0.00 H new ATOM 184 N CYS A 17 -2.294 -0.060 4.019 1.00 0.00 N ATOM 185 CA CYS A 17 -3.453 0.037 3.162 1.00 0.00 C ATOM 186 C CYS A 17 -4.207 1.339 3.400 1.00 0.00 C ATOM 187 O CYS A 17 -4.648 1.626 4.514 1.00 0.00 O ATOM 188 CB CYS A 17 -4.359 -1.166 3.407 1.00 0.00 C ATOM 189 SG CYS A 17 -5.936 -1.114 2.492 1.00 0.00 S ATOM 0 H CYS A 17 -2.432 -0.640 4.847 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.126 0.038 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.822 -2.073 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.573 -1.234 4.474 1.00 0.00 H new ATOM 194 N SER A 18 -4.347 2.125 2.346 1.00 0.00 N ATOM 195 CA SER A 18 -5.044 3.396 2.416 1.00 0.00 C ATOM 196 C SER A 18 -5.662 3.723 1.061 1.00 0.00 C ATOM 197 O SER A 18 -5.001 3.605 0.032 1.00 0.00 O ATOM 198 CB SER A 18 -4.078 4.505 2.843 1.00 0.00 C ATOM 199 OG SER A 18 -3.477 4.201 4.092 1.00 0.00 O ATOM 0 H SER A 18 -3.982 1.900 1.421 1.00 0.00 H new ATOM 0 HA SER A 18 -5.840 3.325 3.158 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.305 4.632 2.085 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.614 5.452 2.914 1.00 0.00 H new ATOM 0 HG SER A 18 -2.863 4.922 4.344 1.00 0.00 H new ATOM 205 N TRP A 19 -6.932 4.118 1.065 1.00 0.00 N ATOM 206 CA TRP A 19 -7.648 4.455 -0.167 1.00 0.00 C ATOM 207 C TRP A 19 -7.572 3.314 -1.181 1.00 0.00 C ATOM 208 O TRP A 19 -7.373 3.545 -2.379 1.00 0.00 O ATOM 209 CB TRP A 19 -7.093 5.747 -0.786 1.00 0.00 C ATOM 210 CG TRP A 19 -7.336 6.977 0.039 1.00 0.00 C ATOM 211 CD1 TRP A 19 -6.946 7.197 1.330 1.00 0.00 C ATOM 212 CD2 TRP A 19 -8.029 8.160 -0.376 1.00 0.00 C ATOM 213 NE1 TRP A 19 -7.354 8.443 1.740 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.021 9.054 0.711 1.00 0.00 C ATOM 215 CE3 TRP A 19 -8.656 8.550 -1.564 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -8.614 10.312 0.645 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -9.244 9.799 -1.627 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.219 10.666 -0.529 1.00 0.00 C ATOM 0 H TRP A 19 -7.492 4.214 1.912 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.694 4.613 0.095 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.020 5.632 -0.939 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -7.542 5.888 -1.769 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.397 6.494 1.939 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -7.187 8.848 2.661 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.680 7.887 -2.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -8.597 10.984 1.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -9.731 10.111 -2.539 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.688 11.636 -0.611 1.00 0.00 H new ATOM 229 N ASP A 20 -7.740 2.093 -0.679 1.00 0.00 N ATOM 230 CA ASP A 20 -7.717 0.872 -1.491 1.00 0.00 C ATOM 231 C ASP A 20 -6.378 0.667 -2.203 1.00 0.00 C ATOM 232 O ASP A 20 -6.315 0.029 -3.252 1.00 0.00 O ATOM 233 CB ASP A 20 -8.863 0.866 -2.512 1.00 0.00 C ATOM 234 CG ASP A 20 -10.234 0.926 -1.859 1.00 0.00 C ATOM 235 OD1 ASP A 20 -10.548 1.961 -1.226 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.990 -0.060 -1.971 1.00 0.00 O ATOM 0 H ASP A 20 -7.898 1.918 0.313 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.852 0.040 -0.800 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.749 1.716 -3.185 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.795 -0.035 -3.122 1.00 0.00 H new ATOM 241 N LYS A 21 -5.303 1.185 -1.621 1.00 0.00 N ATOM 242 CA LYS A 21 -3.970 1.026 -2.198 1.00 0.00 C ATOM 243 C LYS A 21 -2.915 1.058 -1.103 1.00 0.00 C ATOM 244 O LYS A 21 -3.087 1.719 -0.082 1.00 0.00 O ATOM 245 CB LYS A 21 -3.687 2.086 -3.272 1.00 0.00 C ATOM 246 CG LYS A 21 -4.205 3.472 -2.937 1.00 0.00 C ATOM 247 CD LYS A 21 -3.987 4.438 -4.088 1.00 0.00 C ATOM 248 CE LYS A 21 -4.892 5.652 -3.972 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.331 5.283 -4.099 1.00 0.00 N ATOM 0 H LYS A 21 -5.326 1.718 -0.752 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.929 0.054 -2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.611 2.143 -3.434 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.134 1.762 -4.212 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.268 3.418 -2.702 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.700 3.845 -2.046 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.945 4.759 -4.103 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.178 3.929 -5.033 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.725 6.140 -3.012 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.632 6.375 -4.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.908 6.147 -4.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.470 4.721 -4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.620 4.723 -3.272 1.00 0.00 H new ATOM 263 N CYS A 22 -1.845 0.313 -1.297 1.00 0.00 N ATOM 264 CA CYS A 22 -0.791 0.238 -0.300 1.00 0.00 C ATOM 265 C CYS A 22 0.270 1.307 -0.518 1.00 0.00 C ATOM 266 O CYS A 22 0.831 1.438 -1.608 1.00 0.00 O ATOM 267 CB CYS A 22 -0.170 -1.153 -0.310 1.00 0.00 C ATOM 268 SG CYS A 22 -1.408 -2.479 -0.201 1.00 0.00 S ATOM 0 H CYS A 22 -1.681 -0.248 -2.133 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.235 0.424 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.412 -1.280 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.525 -1.242 0.525 1.00 0.00 H new ATOM 273 N THR A 23 0.541 2.064 0.531 1.00 0.00 N ATOM 274 CA THR A 23 1.531 3.119 0.480 1.00 0.00 C ATOM 275 C THR A 23 2.707 2.798 1.391 1.00 0.00 C ATOM 276 O THR A 23 2.576 2.041 2.354 1.00 0.00 O ATOM 277 CB THR A 23 0.933 4.478 0.884 1.00 0.00 C ATOM 278 OG1 THR A 23 0.328 4.384 2.178 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.101 4.945 -0.131 1.00 0.00 C ATOM 0 H THR A 23 0.082 1.964 1.436 1.00 0.00 H new ATOM 0 HA THR A 23 1.876 3.184 -0.552 1.00 0.00 H new ATOM 0 HB THR A 23 1.743 5.207 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.048 5.254 2.427 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.507 5.908 0.180 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.370 5.048 -1.109 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.907 4.214 -0.192 1.00 0.00 H new ATOM 287 N ARG A 24 3.847 3.386 1.090 1.00 0.00 N ATOM 288 CA ARG A 24 5.045 3.184 1.877 1.00 0.00 C ATOM 289 C ARG A 24 5.480 4.518 2.455 1.00 0.00 C ATOM 290 O ARG A 24 5.746 5.458 1.711 1.00 0.00 O ATOM 291 CB ARG A 24 6.163 2.597 1.010 1.00 0.00 C ATOM 292 CG ARG A 24 7.240 1.868 1.799 1.00 0.00 C ATOM 293 CD ARG A 24 6.667 0.655 2.517 1.00 0.00 C ATOM 294 NE ARG A 24 7.699 -0.179 3.143 1.00 0.00 N ATOM 295 CZ ARG A 24 8.441 0.184 4.194 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.264 1.371 4.769 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.354 -0.654 4.678 1.00 0.00 N ATOM 0 H ARG A 24 3.968 4.015 0.296 1.00 0.00 H new ATOM 0 HA ARG A 24 4.836 2.481 2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.725 1.907 0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.627 3.402 0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.038 1.553 1.126 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.686 2.547 2.525 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.965 0.989 3.281 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.102 0.052 1.806 1.00 0.00 H new ATOM 0 HE ARG A 24 7.862 -1.105 2.747 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.558 2.012 4.408 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.835 1.640 5.571 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.486 -1.569 4.247 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.922 -0.381 5.480 1.00 0.00 H new ATOM 311 N ASN A 25 5.528 4.595 3.781 1.00 0.00 N ATOM 312 CA ASN A 25 5.917 5.819 4.486 1.00 0.00 C ATOM 313 C ASN A 25 5.011 6.984 4.087 1.00 0.00 C ATOM 314 O ASN A 25 5.452 8.127 3.999 1.00 0.00 O ATOM 315 CB ASN A 25 7.379 6.185 4.201 1.00 0.00 C ATOM 316 CG ASN A 25 8.324 5.004 4.324 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.309 4.272 5.314 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.158 4.810 3.313 1.00 0.00 N ATOM 0 H ASN A 25 5.300 3.816 4.398 1.00 0.00 H new ATOM 0 HA ASN A 25 5.808 5.629 5.554 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.454 6.599 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.693 6.967 4.892 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.818 4.032 3.338 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.140 5.438 2.510 1.00 0.00 H new ATOM 325 N GLY A 26 3.742 6.674 3.852 1.00 0.00 N ATOM 326 CA GLY A 26 2.776 7.689 3.466 1.00 0.00 C ATOM 327 C GLY A 26 2.934 8.145 2.024 1.00 0.00 C ATOM 328 O GLY A 26 2.457 9.215 1.652 1.00 0.00 O ATOM 0 H GLY A 26 3.361 5.730 3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.769 7.297 3.608 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.879 8.550 4.126 1.00 0.00 H new ATOM 332 N LEU A 27 3.595 7.333 1.210 1.00 0.00 N ATOM 333 CA LEU A 27 3.803 7.664 -0.194 1.00 0.00 C ATOM 334 C LEU A 27 3.515 6.427 -1.044 1.00 0.00 C ATOM 335 O LEU A 27 4.005 5.343 -0.740 1.00 0.00 O ATOM 336 CB LEU A 27 5.252 8.144 -0.396 1.00 0.00 C ATOM 337 CG LEU A 27 5.489 9.158 -1.528 1.00 0.00 C ATOM 338 CD1 LEU A 27 5.360 8.508 -2.897 1.00 0.00 C ATOM 339 CD2 LEU A 27 4.527 10.332 -1.402 1.00 0.00 C ATOM 0 H LEU A 27 3.996 6.440 1.497 1.00 0.00 H new ATOM 0 HA LEU A 27 3.129 8.465 -0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.597 8.588 0.538 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.877 7.271 -0.584 1.00 0.00 H new ATOM 0 HG LEU A 27 6.510 9.528 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.534 9.254 -3.672 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.095 7.709 -2.991 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.358 8.094 -3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.709 11.040 -2.211 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.501 9.969 -1.461 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.682 10.828 -0.444 1.00 0.00 H new ATOM 351 N PRO A 28 2.689 6.557 -2.100 1.00 0.00 N ATOM 352 CA PRO A 28 2.317 5.433 -2.979 1.00 0.00 C ATOM 353 C PRO A 28 3.493 4.887 -3.792 1.00 0.00 C ATOM 354 O PRO A 28 3.513 4.964 -5.017 1.00 0.00 O ATOM 355 CB PRO A 28 1.249 6.026 -3.909 1.00 0.00 C ATOM 356 CG PRO A 28 0.824 7.302 -3.262 1.00 0.00 C ATOM 357 CD PRO A 28 2.021 7.800 -2.509 1.00 0.00 C ATOM 0 HA PRO A 28 1.967 4.581 -2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.652 6.206 -4.906 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.406 5.344 -4.024 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.501 8.029 -4.007 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.019 7.138 -2.591 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.665 8.418 -3.135 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.735 8.407 -1.650 1.00 0.00 H new ATOM 365 N VAL A 29 4.465 4.340 -3.086 1.00 0.00 N ATOM 366 CA VAL A 29 5.660 3.772 -3.701 1.00 0.00 C ATOM 367 C VAL A 29 5.449 2.295 -4.025 1.00 0.00 C ATOM 368 O VAL A 29 5.999 1.776 -4.993 1.00 0.00 O ATOM 369 CB VAL A 29 6.892 3.916 -2.777 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.154 3.415 -3.463 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.066 5.359 -2.330 1.00 0.00 C ATOM 0 H VAL A 29 4.452 4.275 -2.068 1.00 0.00 H new ATOM 0 HA VAL A 29 5.843 4.326 -4.622 1.00 0.00 H new ATOM 0 HB VAL A 29 6.719 3.300 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.004 3.529 -2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.034 2.363 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.330 3.994 -4.370 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.938 5.436 -1.681 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.206 5.996 -3.203 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.179 5.680 -1.785 1.00 0.00 H new