USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 172:sc= -0.0748 (180deg=-0.221) USER MOD Single : A 4 THR OG1 : rot 180:sc=0.000877 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.17 K(o=1.2,f=-5.6!) USER MOD Single : A 12 THR OG1 : rot -170:sc= -1.13 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.263 USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0525 (180deg=-0.354) USER MOD Single : A 20 ASN : amide:sc= -0.0142 K(o=-0.014,f=-0.84) USER MOD Single : A 21 LYS NZ :NH3+ -115:sc= 1.31 (180deg=-0.593) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -2.41! C(o=-2.4!,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.536 -0.018 -4.427 1.00 0.00 N ATOM 2 CA CYS A 1 3.226 -1.367 -3.993 1.00 0.00 C ATOM 3 C CYS A 1 2.170 -2.005 -4.891 1.00 0.00 C ATOM 4 O CYS A 1 2.248 -3.186 -5.218 1.00 0.00 O ATOM 5 CB CYS A 1 2.750 -1.319 -2.552 1.00 0.00 C ATOM 6 SG CYS A 1 3.856 -0.366 -1.461 1.00 0.00 S ATOM 0 H1 CYS A 1 4.152 0.440 -3.725 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.655 0.527 -4.522 1.00 0.00 H new ATOM 0 HA CYS A 1 4.123 -1.983 -4.063 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.753 -0.880 -2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.663 -2.337 -2.171 1.00 0.00 H new ATOM 11 N GLY A 2 1.193 -1.206 -5.289 1.00 0.00 N ATOM 12 CA GLY A 2 0.135 -1.680 -6.162 1.00 0.00 C ATOM 13 C GLY A 2 -0.961 -2.439 -5.431 1.00 0.00 C ATOM 14 O GLY A 2 -2.141 -2.318 -5.780 1.00 0.00 O ATOM 0 H GLY A 2 1.112 -0.225 -5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.307 -0.828 -6.679 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.567 -2.327 -6.925 1.00 0.00 H new ATOM 18 N GLU A 3 -0.566 -3.226 -4.439 1.00 0.00 N ATOM 19 CA GLU A 3 -1.495 -4.031 -3.648 1.00 0.00 C ATOM 20 C GLU A 3 -2.550 -3.183 -2.949 1.00 0.00 C ATOM 21 O GLU A 3 -2.426 -1.957 -2.839 1.00 0.00 O ATOM 22 CB GLU A 3 -0.742 -4.835 -2.605 1.00 0.00 C ATOM 23 CG GLU A 3 0.116 -5.950 -3.174 1.00 0.00 C ATOM 24 CD GLU A 3 -0.699 -7.148 -3.617 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.923 -7.000 -3.817 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.105 -8.239 -3.762 1.00 0.00 O ATOM 0 H GLU A 3 0.409 -3.326 -4.157 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.002 -4.697 -4.346 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.106 -4.160 -2.032 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.460 -5.265 -1.907 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.684 -5.569 -4.022 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.839 -6.266 -2.422 1.00 0.00 H new ATOM 33 N THR A 4 -3.584 -3.856 -2.480 1.00 0.00 N ATOM 34 CA THR A 4 -4.679 -3.228 -1.793 1.00 0.00 C ATOM 35 C THR A 4 -4.758 -3.697 -0.342 1.00 0.00 C ATOM 36 O THR A 4 -4.345 -4.809 -0.020 1.00 0.00 O ATOM 37 CB THR A 4 -5.992 -3.579 -2.488 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.006 -4.971 -2.834 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.205 -2.741 -3.738 1.00 0.00 C ATOM 0 H THR A 4 -3.681 -4.867 -2.571 1.00 0.00 H new ATOM 0 HA THR A 4 -4.513 -2.151 -1.812 1.00 0.00 H new ATOM 0 HB THR A 4 -6.803 -3.363 -1.793 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.852 -5.189 -3.278 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.150 -3.019 -4.206 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.230 -1.685 -3.468 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.388 -2.917 -4.438 1.00 0.00 H new ATOM 47 N CYS A 5 -5.313 -2.860 0.521 1.00 0.00 N ATOM 48 CA CYS A 5 -5.465 -3.216 1.923 1.00 0.00 C ATOM 49 C CYS A 5 -6.896 -3.634 2.223 1.00 0.00 C ATOM 50 O CYS A 5 -7.852 -2.973 1.816 1.00 0.00 O ATOM 51 CB CYS A 5 -5.014 -2.082 2.846 1.00 0.00 C ATOM 52 SG CYS A 5 -5.420 -0.401 2.294 1.00 0.00 S ATOM 0 H CYS A 5 -5.664 -1.934 0.277 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.815 -4.069 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.461 -2.239 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.934 -2.151 2.973 1.00 0.00 H new ATOM 57 N VAL A 6 -7.028 -4.746 2.939 1.00 0.00 N ATOM 58 CA VAL A 6 -8.326 -5.292 3.315 1.00 0.00 C ATOM 59 C VAL A 6 -8.878 -4.526 4.511 1.00 0.00 C ATOM 60 O VAL A 6 -9.200 -5.093 5.554 1.00 0.00 O ATOM 61 CB VAL A 6 -8.232 -6.800 3.650 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.614 -7.440 3.676 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.327 -7.518 2.657 1.00 0.00 C ATOM 0 H VAL A 6 -6.236 -5.294 3.275 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.999 -5.181 2.465 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.795 -6.897 4.644 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.520 -8.500 3.914 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.227 -6.951 4.433 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.085 -7.328 2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.275 -8.577 2.911 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.730 -7.406 1.650 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.327 -7.086 2.698 1.00 0.00 H new ATOM 73 N GLY A 7 -8.941 -3.221 4.352 1.00 0.00 N ATOM 74 CA GLY A 7 -9.415 -2.355 5.409 1.00 0.00 C ATOM 75 C GLY A 7 -8.273 -1.591 6.037 1.00 0.00 C ATOM 76 O GLY A 7 -8.380 -0.395 6.291 1.00 0.00 O ATOM 0 H GLY A 7 -8.669 -2.736 3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.149 -1.655 5.009 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.922 -2.948 6.170 1.00 0.00 H new ATOM 80 N GLY A 8 -7.175 -2.290 6.276 1.00 0.00 N ATOM 81 CA GLY A 8 -6.014 -1.661 6.864 1.00 0.00 C ATOM 82 C GLY A 8 -4.851 -2.617 7.004 1.00 0.00 C ATOM 83 O GLY A 8 -4.085 -2.534 7.960 1.00 0.00 O ATOM 0 H GLY A 8 -7.068 -3.284 6.073 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.712 -0.813 6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.276 -1.265 7.845 1.00 0.00 H new ATOM 87 N THR A 9 -4.703 -3.518 6.045 1.00 0.00 N ATOM 88 CA THR A 9 -3.613 -4.476 6.069 1.00 0.00 C ATOM 89 C THR A 9 -2.995 -4.595 4.695 1.00 0.00 C ATOM 90 O THR A 9 -3.703 -4.593 3.694 1.00 0.00 O ATOM 91 CB THR A 9 -4.072 -5.866 6.530 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.307 -6.211 5.884 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.247 -5.919 8.041 1.00 0.00 C ATOM 0 H THR A 9 -5.325 -3.604 5.241 1.00 0.00 H new ATOM 0 HA THR A 9 -2.879 -4.105 6.785 1.00 0.00 H new ATOM 0 HB THR A 9 -3.301 -6.585 6.253 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.594 -7.100 6.181 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.573 -6.917 8.335 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.298 -5.690 8.525 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.996 -5.188 8.346 1.00 0.00 H new ATOM 101 N CYS A 10 -1.686 -4.689 4.642 1.00 0.00 N ATOM 102 CA CYS A 10 -0.997 -4.789 3.377 1.00 0.00 C ATOM 103 C CYS A 10 0.050 -5.891 3.406 1.00 0.00 C ATOM 104 O CYS A 10 0.861 -5.974 4.329 1.00 0.00 O ATOM 105 CB CYS A 10 -0.386 -3.435 3.023 1.00 0.00 C ATOM 106 SG CYS A 10 -1.613 -2.225 2.453 1.00 0.00 S ATOM 0 H CYS A 10 -1.077 -4.698 5.461 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.713 -5.059 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.129 -3.036 3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.366 -3.575 2.246 1.00 0.00 H new ATOM 111 N ASN A 11 -0.004 -6.746 2.395 1.00 0.00 N ATOM 112 CA ASN A 11 0.906 -7.878 2.267 1.00 0.00 C ATOM 113 C ASN A 11 2.289 -7.441 1.807 1.00 0.00 C ATOM 114 O ASN A 11 3.283 -8.106 2.092 1.00 0.00 O ATOM 115 CB ASN A 11 0.329 -8.919 1.297 1.00 0.00 C ATOM 116 CG ASN A 11 0.013 -8.340 -0.074 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.656 -7.315 -0.182 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.480 -8.999 -1.125 1.00 0.00 N ATOM 0 H ASN A 11 -0.682 -6.675 1.637 1.00 0.00 H new ATOM 0 HA ASN A 11 1.012 -8.328 3.254 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.040 -9.737 1.185 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.579 -9.343 1.725 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.288 -8.659 -2.067 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.032 -9.846 -0.992 1.00 0.00 H new ATOM 125 N THR A 12 2.352 -6.329 1.091 1.00 0.00 N ATOM 126 CA THR A 12 3.611 -5.823 0.596 1.00 0.00 C ATOM 127 C THR A 12 4.446 -5.246 1.741 1.00 0.00 C ATOM 128 O THR A 12 4.008 -4.331 2.449 1.00 0.00 O ATOM 129 CB THR A 12 3.368 -4.744 -0.454 1.00 0.00 C ATOM 130 OG1 THR A 12 2.162 -5.024 -1.166 1.00 0.00 O ATOM 131 CG2 THR A 12 4.532 -4.662 -1.433 1.00 0.00 C ATOM 0 H THR A 12 1.541 -5.763 0.842 1.00 0.00 H new ATOM 0 HA THR A 12 4.158 -6.650 0.143 1.00 0.00 H new ATOM 0 HB THR A 12 3.279 -3.785 0.057 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.091 -4.424 -1.938 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.333 -3.885 -2.171 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.447 -4.422 -0.891 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.650 -5.620 -1.938 1.00 0.00 H new ATOM 139 N PRO A 13 5.657 -5.784 1.943 1.00 0.00 N ATOM 140 CA PRO A 13 6.548 -5.338 3.011 1.00 0.00 C ATOM 141 C PRO A 13 6.860 -3.850 2.935 1.00 0.00 C ATOM 142 O PRO A 13 7.255 -3.330 1.887 1.00 0.00 O ATOM 143 CB PRO A 13 7.825 -6.165 2.805 1.00 0.00 C ATOM 144 CG PRO A 13 7.712 -6.731 1.428 1.00 0.00 C ATOM 145 CD PRO A 13 6.244 -6.880 1.162 1.00 0.00 C ATOM 0 HA PRO A 13 6.091 -5.481 3.990 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.715 -5.544 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.905 -6.957 3.550 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.176 -6.071 0.695 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.221 -7.692 1.358 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.014 -6.788 0.100 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.871 -7.852 1.486 1.00 0.00 H new ATOM 153 N GLY A 14 6.680 -3.180 4.062 1.00 0.00 N ATOM 154 CA GLY A 14 6.942 -1.760 4.147 1.00 0.00 C ATOM 155 C GLY A 14 5.865 -0.906 3.508 1.00 0.00 C ATOM 156 O GLY A 14 6.048 0.300 3.349 1.00 0.00 O ATOM 0 H GLY A 14 6.352 -3.602 4.931 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.042 -1.479 5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.897 -1.546 3.667 1.00 0.00 H new ATOM 160 N CYS A 15 4.738 -1.507 3.140 1.00 0.00 N ATOM 161 CA CYS A 15 3.669 -0.732 2.529 1.00 0.00 C ATOM 162 C CYS A 15 2.537 -0.472 3.508 1.00 0.00 C ATOM 163 O CYS A 15 1.871 -1.395 3.975 1.00 0.00 O ATOM 164 CB CYS A 15 3.128 -1.419 1.277 1.00 0.00 C ATOM 165 SG CYS A 15 4.388 -1.677 -0.010 1.00 0.00 S ATOM 0 H CYS A 15 4.545 -2.502 3.251 1.00 0.00 H new ATOM 0 HA CYS A 15 4.100 0.227 2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.702 -2.383 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.316 -0.819 0.865 1.00 0.00 H new ATOM 170 N THR A 16 2.314 0.798 3.792 1.00 0.00 N ATOM 171 CA THR A 16 1.253 1.214 4.681 1.00 0.00 C ATOM 172 C THR A 16 -0.037 1.348 3.882 1.00 0.00 C ATOM 173 O THR A 16 -0.013 1.818 2.741 1.00 0.00 O ATOM 174 CB THR A 16 1.588 2.565 5.339 1.00 0.00 C ATOM 175 OG1 THR A 16 3.011 2.687 5.495 1.00 0.00 O ATOM 176 CG2 THR A 16 0.917 2.685 6.700 1.00 0.00 C ATOM 0 H THR A 16 2.865 1.567 3.411 1.00 0.00 H new ATOM 0 HA THR A 16 1.137 0.467 5.466 1.00 0.00 H new ATOM 0 HB THR A 16 1.217 3.363 4.696 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.222 3.548 5.912 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.168 3.647 7.146 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.164 2.611 6.581 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.266 1.882 7.350 1.00 0.00 H new ATOM 184 N CYS A 17 -1.152 0.930 4.465 1.00 0.00 N ATOM 185 CA CYS A 17 -2.431 1.014 3.780 1.00 0.00 C ATOM 186 C CYS A 17 -2.804 2.474 3.524 1.00 0.00 C ATOM 187 O CYS A 17 -2.663 3.323 4.404 1.00 0.00 O ATOM 188 CB CYS A 17 -3.535 0.330 4.591 1.00 0.00 C ATOM 189 SG CYS A 17 -5.235 0.678 4.006 1.00 0.00 S ATOM 0 H CYS A 17 -1.196 0.533 5.403 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.334 0.498 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.370 -0.747 4.569 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.451 0.644 5.632 1.00 0.00 H new ATOM 194 N SER A 18 -3.281 2.750 2.325 1.00 0.00 N ATOM 195 CA SER A 18 -3.689 4.086 1.941 1.00 0.00 C ATOM 196 C SER A 18 -4.997 3.984 1.160 1.00 0.00 C ATOM 197 O SER A 18 -5.623 2.925 1.173 1.00 0.00 O ATOM 198 CB SER A 18 -2.596 4.763 1.103 1.00 0.00 C ATOM 199 OG SER A 18 -2.860 6.146 0.917 1.00 0.00 O ATOM 0 H SER A 18 -3.396 2.053 1.590 1.00 0.00 H new ATOM 0 HA SER A 18 -3.843 4.700 2.829 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.631 4.639 1.595 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.525 4.272 0.132 1.00 0.00 H new ATOM 0 HG SER A 18 -2.144 6.547 0.381 1.00 0.00 H new ATOM 205 N LYS A 19 -5.396 5.071 0.496 1.00 0.00 N ATOM 206 CA LYS A 19 -6.643 5.124 -0.283 1.00 0.00 C ATOM 207 C LYS A 19 -6.820 3.912 -1.205 1.00 0.00 C ATOM 208 O LYS A 19 -6.449 3.946 -2.378 1.00 0.00 O ATOM 209 CB LYS A 19 -6.697 6.419 -1.103 1.00 0.00 C ATOM 210 CG LYS A 19 -7.984 6.590 -1.905 1.00 0.00 C ATOM 211 CD LYS A 19 -9.210 6.669 -1.004 1.00 0.00 C ATOM 212 CE LYS A 19 -9.226 7.950 -0.186 1.00 0.00 C ATOM 213 NZ LYS A 19 -9.287 9.161 -1.051 1.00 0.00 N ATOM 0 H LYS A 19 -4.866 5.942 0.481 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.465 5.103 0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.585 7.269 -0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.849 6.440 -1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.918 7.496 -2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.095 5.754 -2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.113 6.615 -1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.225 5.809 -0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.084 7.941 0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.333 7.994 0.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.566 9.983 -0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.352 9.334 -1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.985 9.013 -1.807 1.00 0.00 H new ATOM 227 N ASN A 20 -7.394 2.848 -0.638 1.00 0.00 N ATOM 228 CA ASN A 20 -7.656 1.592 -1.340 1.00 0.00 C ATOM 229 C ASN A 20 -6.385 0.992 -1.940 1.00 0.00 C ATOM 230 O ASN A 20 -6.462 0.123 -2.807 1.00 0.00 O ATOM 231 CB ASN A 20 -8.703 1.796 -2.446 1.00 0.00 C ATOM 232 CG ASN A 20 -10.052 2.254 -1.912 1.00 0.00 C ATOM 233 OD1 ASN A 20 -10.177 3.334 -1.333 1.00 0.00 O ATOM 234 ND2 ASN A 20 -11.075 1.434 -2.108 1.00 0.00 N ATOM 0 H ASN A 20 -7.694 2.836 0.337 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.042 0.891 -0.600 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.332 2.533 -3.158 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.833 0.862 -2.992 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.005 1.690 -1.775 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.933 0.547 -2.592 1.00 0.00 H new ATOM 241 N LYS A 21 -5.220 1.464 -1.498 1.00 0.00 N ATOM 242 CA LYS A 21 -3.947 0.983 -2.027 1.00 0.00 C ATOM 243 C LYS A 21 -2.833 1.053 -0.999 1.00 0.00 C ATOM 244 O LYS A 21 -2.830 1.919 -0.137 1.00 0.00 O ATOM 245 CB LYS A 21 -3.550 1.824 -3.231 1.00 0.00 C ATOM 246 CG LYS A 21 -4.396 1.554 -4.447 1.00 0.00 C ATOM 247 CD LYS A 21 -3.952 0.277 -5.137 1.00 0.00 C ATOM 248 CE LYS A 21 -4.894 -0.128 -6.254 1.00 0.00 C ATOM 249 NZ LYS A 21 -4.532 -1.459 -6.817 1.00 0.00 N ATOM 0 H LYS A 21 -5.133 2.179 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.086 -0.061 -2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.626 2.880 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.505 1.630 -3.473 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.443 1.471 -4.156 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.323 2.392 -5.140 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.949 0.414 -5.542 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.893 -0.528 -4.404 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.916 -0.157 -5.877 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.867 0.622 -7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.232 -1.347 -7.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.754 -1.870 -6.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.358 -2.090 -6.775 1.00 0.00 H new ATOM 263 N CYS A 22 -1.876 0.150 -1.113 1.00 0.00 N ATOM 264 CA CYS A 22 -0.742 0.128 -0.207 1.00 0.00 C ATOM 265 C CYS A 22 0.365 1.023 -0.744 1.00 0.00 C ATOM 266 O CYS A 22 0.721 0.950 -1.922 1.00 0.00 O ATOM 267 CB CYS A 22 -0.234 -1.298 -0.035 1.00 0.00 C ATOM 268 SG CYS A 22 -1.543 -2.457 0.447 1.00 0.00 S ATOM 0 H CYS A 22 -1.862 -0.579 -1.826 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.057 0.503 0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.216 -1.634 -0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.552 -1.310 0.720 1.00 0.00 H new ATOM 273 N THR A 23 0.893 1.875 0.115 1.00 0.00 N ATOM 274 CA THR A 23 1.946 2.792 -0.276 1.00 0.00 C ATOM 275 C THR A 23 3.178 2.607 0.598 1.00 0.00 C ATOM 276 O THR A 23 3.070 2.473 1.815 1.00 0.00 O ATOM 277 CB THR A 23 1.475 4.258 -0.177 1.00 0.00 C ATOM 278 OG1 THR A 23 0.975 4.527 1.140 1.00 0.00 O ATOM 279 CG2 THR A 23 0.390 4.555 -1.199 1.00 0.00 C ATOM 0 H THR A 23 0.608 1.951 1.092 1.00 0.00 H new ATOM 0 HA THR A 23 2.199 2.568 -1.312 1.00 0.00 H new ATOM 0 HB THR A 23 2.332 4.900 -0.383 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.680 5.460 1.194 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.077 5.595 -1.106 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.778 4.381 -2.203 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.465 3.902 -1.022 1.00 0.00 H new ATOM 287 N ARG A 24 4.342 2.624 -0.020 1.00 0.00 N ATOM 288 CA ARG A 24 5.586 2.487 0.708 1.00 0.00 C ATOM 289 C ARG A 24 6.098 3.876 1.017 1.00 0.00 C ATOM 290 O ARG A 24 6.415 4.627 0.100 1.00 0.00 O ATOM 291 CB ARG A 24 6.605 1.693 -0.109 1.00 0.00 C ATOM 292 CG ARG A 24 7.949 1.527 0.580 1.00 0.00 C ATOM 293 CD ARG A 24 8.839 0.559 -0.179 1.00 0.00 C ATOM 294 NE ARG A 24 8.338 -0.814 -0.099 1.00 0.00 N ATOM 295 CZ ARG A 24 8.806 -1.825 -0.828 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.747 -1.610 -1.742 1.00 0.00 N ATOM 297 NH2 ARG A 24 8.327 -3.049 -0.642 1.00 0.00 N ATOM 0 H ARG A 24 4.452 2.732 -1.028 1.00 0.00 H new ATOM 0 HA ARG A 24 5.423 1.938 1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.194 0.707 -0.325 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.757 2.192 -1.066 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.443 2.495 0.657 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.797 1.165 1.597 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.900 0.864 -1.224 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.850 0.601 0.225 1.00 0.00 H new ATOM 0 HE ARG A 24 7.582 -1.009 0.557 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.112 -0.669 -1.886 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.104 -2.386 -2.299 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.603 -3.212 0.058 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.683 -3.826 -1.199 1.00 0.00 H new ATOM 311 N ASN A 25 6.119 4.217 2.304 1.00 0.00 N ATOM 312 CA ASN A 25 6.534 5.543 2.779 1.00 0.00 C ATOM 313 C ASN A 25 5.859 6.659 1.973 1.00 0.00 C ATOM 314 O ASN A 25 6.451 7.707 1.714 1.00 0.00 O ATOM 315 CB ASN A 25 8.073 5.726 2.811 1.00 0.00 C ATOM 316 CG ASN A 25 8.770 5.611 1.463 1.00 0.00 C ATOM 317 OD1 ASN A 25 9.070 4.514 0.994 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.031 6.745 0.829 1.00 0.00 N ATOM 0 H ASN A 25 5.848 3.581 3.054 1.00 0.00 H new ATOM 0 HA ASN A 25 6.197 5.614 3.813 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.297 6.705 3.235 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.497 4.982 3.485 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.495 6.726 -0.079 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.767 7.636 1.249 1.00 0.00 H new ATOM 325 N GLY A 26 4.596 6.427 1.606 1.00 0.00 N ATOM 326 CA GLY A 26 3.838 7.417 0.860 1.00 0.00 C ATOM 327 C GLY A 26 3.821 7.182 -0.644 1.00 0.00 C ATOM 328 O GLY A 26 3.033 7.797 -1.356 1.00 0.00 O ATOM 0 H GLY A 26 4.086 5.568 1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.812 7.426 1.227 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.256 8.404 1.058 1.00 0.00 H new ATOM 332 N LEU A 27 4.691 6.310 -1.138 1.00 0.00 N ATOM 333 CA LEU A 27 4.758 6.037 -2.569 1.00 0.00 C ATOM 334 C LEU A 27 3.854 4.868 -2.960 1.00 0.00 C ATOM 335 O LEU A 27 4.051 3.736 -2.510 1.00 0.00 O ATOM 336 CB LEU A 27 6.201 5.740 -2.980 1.00 0.00 C ATOM 337 CG LEU A 27 6.440 5.677 -4.487 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.256 7.052 -5.116 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.828 5.132 -4.788 1.00 0.00 C ATOM 0 H LEU A 27 5.357 5.782 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 27 4.406 6.925 -3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.849 6.507 -2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.501 4.789 -2.539 1.00 0.00 H new ATOM 0 HG LEU A 27 5.705 4.999 -4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.430 6.987 -6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.240 7.402 -4.934 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.966 7.752 -4.675 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.978 5.095 -5.867 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.579 5.782 -4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.922 4.128 -4.374 1.00 0.00 H new ATOM 351 N PRO A 28 2.855 5.126 -3.819 1.00 0.00 N ATOM 352 CA PRO A 28 1.920 4.100 -4.290 1.00 0.00 C ATOM 353 C PRO A 28 2.533 3.211 -5.366 1.00 0.00 C ATOM 354 O PRO A 28 2.035 3.121 -6.485 1.00 0.00 O ATOM 355 CB PRO A 28 0.767 4.913 -4.865 1.00 0.00 C ATOM 356 CG PRO A 28 1.388 6.189 -5.321 1.00 0.00 C ATOM 357 CD PRO A 28 2.560 6.447 -4.407 1.00 0.00 C ATOM 0 HA PRO A 28 1.624 3.419 -3.492 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.288 4.389 -5.692 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.002 5.094 -4.114 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.715 6.112 -6.358 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.671 7.008 -5.272 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.416 6.839 -4.957 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.313 7.179 -3.638 1.00 0.00 H new ATOM 365 N VAL A 29 3.628 2.572 -5.012 1.00 0.00 N ATOM 366 CA VAL A 29 4.345 1.700 -5.932 1.00 0.00 C ATOM 367 C VAL A 29 4.067 0.232 -5.618 1.00 0.00 C ATOM 368 O VAL A 29 4.328 -0.651 -6.431 1.00 0.00 O ATOM 369 CB VAL A 29 5.868 1.977 -5.881 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.455 1.570 -4.535 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.593 1.279 -7.024 1.00 0.00 C ATOM 0 H VAL A 29 4.048 2.638 -4.085 1.00 0.00 H new ATOM 0 HA VAL A 29 3.987 1.913 -6.939 1.00 0.00 H new ATOM 0 HB VAL A 29 6.013 3.051 -6.000 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.525 1.776 -4.528 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.971 2.138 -3.740 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.289 0.505 -4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.660 1.492 -6.962 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.433 0.203 -6.953 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.206 1.642 -7.976 1.00 0.00 H new