USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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 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 20 ASN : amide:sc= -0.122 K(o=1.1,f=-8.2) USER MOD Set 1.2: A 21 LYS NZ :NH3+ 157:sc= 1.26 (180deg=-0.365) USER MOD Single : A 1 CYS N :NH3+ 163:sc= 0.345 (180deg=0.0492) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00629 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 12 THR OG1 : rot 62:sc= 1.19 USER MOD Single : A 16 THR OG1 : rot 92:sc= 0.0346 USER MOD Single : A 18 SER OG : rot 180:sc= 0.387 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 30:sc= 0.0623 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.474 0.083 -4.451 1.00 0.00 N ATOM 2 CA CYS A 1 3.223 -1.284 -4.035 1.00 0.00 C ATOM 3 C CYS A 1 2.127 -1.926 -4.877 1.00 0.00 C ATOM 4 O CYS A 1 2.203 -3.102 -5.224 1.00 0.00 O ATOM 5 CB CYS A 1 2.847 -1.302 -2.563 1.00 0.00 C ATOM 6 SG CYS A 1 4.090 -0.511 -1.490 1.00 0.00 S ATOM 0 H3 CYS A 1 3.997 0.583 -3.704 1.00 0.00 H new ATOM 0 HA CYS A 1 4.132 -1.867 -4.183 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.891 -0.795 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.706 -2.335 -2.244 1.00 0.00 H new ATOM 11 N GLY A 2 1.113 -1.138 -5.206 1.00 0.00 N ATOM 12 CA GLY A 2 0.010 -1.630 -6.012 1.00 0.00 C ATOM 13 C GLY A 2 -1.003 -2.429 -5.212 1.00 0.00 C ATOM 14 O GLY A 2 -2.199 -2.393 -5.509 1.00 0.00 O ATOM 0 H GLY A 2 1.033 -0.160 -4.928 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.493 -0.785 -6.483 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.404 -2.254 -6.814 1.00 0.00 H new ATOM 18 N GLU A 3 -0.513 -3.151 -4.208 1.00 0.00 N ATOM 19 CA GLU A 3 -1.349 -3.980 -3.344 1.00 0.00 C ATOM 20 C GLU A 3 -2.482 -3.178 -2.720 1.00 0.00 C ATOM 21 O GLU A 3 -2.381 -1.961 -2.549 1.00 0.00 O ATOM 22 CB GLU A 3 -0.520 -4.570 -2.214 1.00 0.00 C ATOM 23 CG GLU A 3 0.778 -5.223 -2.651 1.00 0.00 C ATOM 24 CD GLU A 3 1.808 -5.225 -1.541 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.304 -4.134 -1.195 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.108 -6.308 -0.997 1.00 0.00 O ATOM 0 H GLU A 3 0.478 -3.178 -3.970 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.765 -4.769 -3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.290 -3.779 -1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.123 -5.310 -1.688 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.581 -6.248 -2.966 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.177 -4.694 -3.517 1.00 0.00 H new ATOM 33 N THR A 4 -3.547 -3.869 -2.366 1.00 0.00 N ATOM 34 CA THR A 4 -4.686 -3.263 -1.744 1.00 0.00 C ATOM 35 C THR A 4 -4.792 -3.726 -0.299 1.00 0.00 C ATOM 36 O THR A 4 -4.413 -4.853 0.023 1.00 0.00 O ATOM 37 CB THR A 4 -5.959 -3.664 -2.471 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.957 -5.078 -2.713 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.114 -2.913 -3.785 1.00 0.00 C ATOM 0 H THR A 4 -3.638 -4.875 -2.507 1.00 0.00 H new ATOM 0 HA THR A 4 -4.564 -2.181 -1.785 1.00 0.00 H new ATOM 0 HB THR A 4 -6.805 -3.402 -1.835 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.780 -5.331 -3.180 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.035 -3.226 -4.276 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.153 -1.841 -3.589 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.265 -3.133 -4.432 1.00 0.00 H new ATOM 47 N CYS A 5 -5.323 -2.883 0.562 1.00 0.00 N ATOM 48 CA CYS A 5 -5.481 -3.255 1.959 1.00 0.00 C ATOM 49 C CYS A 5 -6.898 -3.734 2.234 1.00 0.00 C ATOM 50 O CYS A 5 -7.865 -2.983 2.108 1.00 0.00 O ATOM 51 CB CYS A 5 -5.074 -2.118 2.897 1.00 0.00 C ATOM 52 SG CYS A 5 -5.480 -0.442 2.327 1.00 0.00 S ATOM 0 H CYS A 5 -5.650 -1.946 0.327 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.805 -4.086 2.161 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.553 -2.279 3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.998 -2.175 3.062 1.00 0.00 H new ATOM 57 N VAL A 6 -7.003 -5.001 2.610 1.00 0.00 N ATOM 58 CA VAL A 6 -8.283 -5.630 2.905 1.00 0.00 C ATOM 59 C VAL A 6 -8.664 -5.384 4.358 1.00 0.00 C ATOM 60 O VAL A 6 -8.894 -6.309 5.135 1.00 0.00 O ATOM 61 CB VAL A 6 -8.252 -7.149 2.615 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.663 -7.725 2.578 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.523 -7.434 1.309 1.00 0.00 C ATOM 0 H VAL A 6 -6.202 -5.623 2.719 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.032 -5.181 2.253 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.708 -7.635 3.425 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.614 -8.794 2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.148 -7.562 3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.237 -7.231 1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.513 -8.508 1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.035 -6.930 0.489 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.498 -7.068 1.377 1.00 0.00 H new ATOM 73 N GLY A 7 -8.704 -4.118 4.712 1.00 0.00 N ATOM 74 CA GLY A 7 -9.037 -3.735 6.067 1.00 0.00 C ATOM 75 C GLY A 7 -7.858 -3.112 6.771 1.00 0.00 C ATOM 76 O GLY A 7 -7.584 -3.411 7.929 1.00 0.00 O ATOM 0 H GLY A 7 -8.511 -3.339 4.083 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.868 -3.030 6.053 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.372 -4.611 6.622 1.00 0.00 H new ATOM 80 N GLY A 8 -7.157 -2.244 6.056 1.00 0.00 N ATOM 81 CA GLY A 8 -6.000 -1.578 6.616 1.00 0.00 C ATOM 82 C GLY A 8 -4.826 -2.516 6.807 1.00 0.00 C ATOM 83 O GLY A 8 -4.010 -2.326 7.706 1.00 0.00 O ATOM 0 H GLY A 8 -7.371 -1.988 5.092 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.704 -0.759 5.960 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.268 -1.137 7.576 1.00 0.00 H new ATOM 87 N THR A 9 -4.728 -3.521 5.949 1.00 0.00 N ATOM 88 CA THR A 9 -3.639 -4.475 6.023 1.00 0.00 C ATOM 89 C THR A 9 -2.982 -4.623 4.666 1.00 0.00 C ATOM 90 O THR A 9 -3.659 -4.665 3.643 1.00 0.00 O ATOM 91 CB THR A 9 -4.113 -5.854 6.497 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.301 -6.234 5.787 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.378 -5.860 7.995 1.00 0.00 C ATOM 0 H THR A 9 -5.392 -3.694 5.194 1.00 0.00 H new ATOM 0 HA THR A 9 -2.925 -4.089 6.750 1.00 0.00 H new ATOM 0 HB THR A 9 -3.322 -6.574 6.290 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.597 -7.116 6.094 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.713 -6.851 8.301 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.462 -5.606 8.528 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.150 -5.127 8.231 1.00 0.00 H new ATOM 101 N CYS A 10 -1.672 -4.688 4.662 1.00 0.00 N ATOM 102 CA CYS A 10 -0.925 -4.812 3.432 1.00 0.00 C ATOM 103 C CYS A 10 0.173 -5.860 3.588 1.00 0.00 C ATOM 104 O CYS A 10 0.780 -5.973 4.654 1.00 0.00 O ATOM 105 CB CYS A 10 -0.370 -3.444 3.046 1.00 0.00 C ATOM 106 SG CYS A 10 -1.648 -2.274 2.500 1.00 0.00 S ATOM 0 H CYS A 10 -1.097 -4.657 5.504 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.576 -5.152 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.159 -3.021 3.900 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.362 -3.569 2.248 1.00 0.00 H new ATOM 111 N ASN A 11 0.375 -6.654 2.541 1.00 0.00 N ATOM 112 CA ASN A 11 1.351 -7.742 2.561 1.00 0.00 C ATOM 113 C ASN A 11 2.793 -7.267 2.666 1.00 0.00 C ATOM 114 O ASN A 11 3.494 -7.606 3.621 1.00 0.00 O ATOM 115 CB ASN A 11 1.196 -8.619 1.313 1.00 0.00 C ATOM 116 CG ASN A 11 -0.089 -9.423 1.315 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.188 -8.869 1.342 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.037 -10.740 1.284 1.00 0.00 N ATOM 0 H ASN A 11 -0.129 -6.564 1.659 1.00 0.00 H new ATOM 0 HA ASN A 11 1.139 -8.317 3.462 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.222 -7.987 0.425 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.045 -9.300 1.245 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.794 -11.332 1.282 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.965 -11.163 1.262 1.00 0.00 H new ATOM 125 N THR A 12 3.245 -6.527 1.673 1.00 0.00 N ATOM 126 CA THR A 12 4.623 -6.053 1.650 1.00 0.00 C ATOM 127 C THR A 12 4.919 -5.059 2.774 1.00 0.00 C ATOM 128 O THR A 12 4.287 -3.998 2.880 1.00 0.00 O ATOM 129 CB THR A 12 4.977 -5.415 0.297 1.00 0.00 C ATOM 130 OG1 THR A 12 4.717 -6.343 -0.762 1.00 0.00 O ATOM 131 CG2 THR A 12 6.439 -4.999 0.258 1.00 0.00 C ATOM 0 H THR A 12 2.684 -6.239 0.872 1.00 0.00 H new ATOM 0 HA THR A 12 5.245 -6.935 1.804 1.00 0.00 H new ATOM 0 HB THR A 12 4.359 -4.527 0.168 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.763 -6.567 -0.774 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.664 -4.550 -0.710 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.632 -4.273 1.048 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.071 -5.875 0.408 1.00 0.00 H new ATOM 139 N PRO A 13 5.912 -5.387 3.619 1.00 0.00 N ATOM 140 CA PRO A 13 6.323 -4.526 4.726 1.00 0.00 C ATOM 141 C PRO A 13 6.784 -3.172 4.213 1.00 0.00 C ATOM 142 O PRO A 13 7.575 -3.086 3.271 1.00 0.00 O ATOM 143 CB PRO A 13 7.486 -5.281 5.376 1.00 0.00 C ATOM 144 CG PRO A 13 7.347 -6.690 4.910 1.00 0.00 C ATOM 145 CD PRO A 13 6.724 -6.612 3.546 1.00 0.00 C ATOM 0 HA PRO A 13 5.510 -4.327 5.424 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.446 -4.860 5.076 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.437 -5.219 6.463 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.317 -7.185 4.869 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.723 -7.267 5.592 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.478 -6.549 2.761 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.113 -7.489 3.331 1.00 0.00 H new ATOM 153 N GLY A 14 6.266 -2.117 4.810 1.00 0.00 N ATOM 154 CA GLY A 14 6.615 -0.786 4.375 1.00 0.00 C ATOM 155 C GLY A 14 5.493 -0.164 3.575 1.00 0.00 C ATOM 156 O GLY A 14 5.416 1.059 3.444 1.00 0.00 O ATOM 0 H GLY A 14 5.609 -2.157 5.589 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.837 -0.163 5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.520 -0.824 3.769 1.00 0.00 H new ATOM 160 N CYS A 15 4.613 -1.007 3.045 1.00 0.00 N ATOM 161 CA CYS A 15 3.485 -0.527 2.266 1.00 0.00 C ATOM 162 C CYS A 15 2.298 -0.245 3.175 1.00 0.00 C ATOM 163 O CYS A 15 1.406 -1.075 3.328 1.00 0.00 O ATOM 164 CB CYS A 15 3.095 -1.531 1.179 1.00 0.00 C ATOM 165 SG CYS A 15 4.423 -1.870 -0.022 1.00 0.00 S ATOM 0 H CYS A 15 4.661 -2.021 3.142 1.00 0.00 H new ATOM 0 HA CYS A 15 3.784 0.400 1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.798 -2.467 1.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.223 -1.153 0.645 1.00 0.00 H new ATOM 170 N THR A 16 2.293 0.936 3.771 1.00 0.00 N ATOM 171 CA THR A 16 1.220 1.345 4.653 1.00 0.00 C ATOM 172 C THR A 16 -0.069 1.493 3.858 1.00 0.00 C ATOM 173 O THR A 16 -0.064 2.059 2.760 1.00 0.00 O ATOM 174 CB THR A 16 1.555 2.681 5.337 1.00 0.00 C ATOM 175 OG1 THR A 16 2.973 2.792 5.514 1.00 0.00 O ATOM 176 CG2 THR A 16 0.867 2.782 6.692 1.00 0.00 C ATOM 0 H THR A 16 3.029 1.632 3.656 1.00 0.00 H new ATOM 0 HA THR A 16 1.095 0.581 5.420 1.00 0.00 H new ATOM 0 HB THR A 16 1.198 3.491 4.702 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.364 3.250 4.741 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.118 3.735 7.158 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.213 2.717 6.558 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.202 1.966 7.332 1.00 0.00 H new ATOM 184 N CYS A 17 -1.162 0.975 4.402 1.00 0.00 N ATOM 185 CA CYS A 17 -2.450 1.045 3.731 1.00 0.00 C ATOM 186 C CYS A 17 -2.857 2.500 3.492 1.00 0.00 C ATOM 187 O CYS A 17 -2.720 3.347 4.376 1.00 0.00 O ATOM 188 CB CYS A 17 -3.529 0.337 4.555 1.00 0.00 C ATOM 189 SG CYS A 17 -5.246 0.668 4.012 1.00 0.00 S ATOM 0 H CYS A 17 -1.181 0.502 5.306 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.353 0.542 2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.351 -0.738 4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.427 0.639 5.597 1.00 0.00 H new ATOM 194 N SER A 18 -3.363 2.771 2.305 1.00 0.00 N ATOM 195 CA SER A 18 -3.809 4.098 1.933 1.00 0.00 C ATOM 196 C SER A 18 -5.087 3.955 1.110 1.00 0.00 C ATOM 197 O SER A 18 -5.694 2.887 1.131 1.00 0.00 O ATOM 198 CB SER A 18 -2.718 4.831 1.142 1.00 0.00 C ATOM 199 OG SER A 18 -3.034 6.204 0.967 1.00 0.00 O ATOM 0 H SER A 18 -3.477 2.074 1.569 1.00 0.00 H new ATOM 0 HA SER A 18 -4.012 4.692 2.824 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.766 4.740 1.664 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.594 4.358 0.168 1.00 0.00 H new ATOM 0 HG SER A 18 -2.318 6.642 0.461 1.00 0.00 H new ATOM 205 N LYS A 19 -5.476 5.019 0.398 1.00 0.00 N ATOM 206 CA LYS A 19 -6.692 5.038 -0.435 1.00 0.00 C ATOM 207 C LYS A 19 -6.809 3.785 -1.311 1.00 0.00 C ATOM 208 O LYS A 19 -6.374 3.781 -2.461 1.00 0.00 O ATOM 209 CB LYS A 19 -6.690 6.291 -1.317 1.00 0.00 C ATOM 210 CG LYS A 19 -8.051 6.643 -1.899 1.00 0.00 C ATOM 211 CD LYS A 19 -9.003 7.144 -0.824 1.00 0.00 C ATOM 212 CE LYS A 19 -10.322 7.614 -1.421 1.00 0.00 C ATOM 213 NZ LYS A 19 -11.226 8.192 -0.387 1.00 0.00 N ATOM 0 H LYS A 19 -4.956 5.897 0.381 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.553 5.052 0.233 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.329 7.135 -0.730 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.984 6.146 -2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.933 7.407 -2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.478 5.766 -2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.192 6.348 -0.104 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.537 7.964 -0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.126 8.361 -2.190 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.819 6.776 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.113 8.500 -0.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.434 7.472 0.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.763 9.008 0.062 1.00 0.00 H new ATOM 227 N ASN A 20 -7.372 2.723 -0.715 1.00 0.00 N ATOM 228 CA ASN A 20 -7.554 1.405 -1.339 1.00 0.00 C ATOM 229 C ASN A 20 -6.264 0.896 -1.987 1.00 0.00 C ATOM 230 O ASN A 20 -6.304 0.064 -2.891 1.00 0.00 O ATOM 231 CB ASN A 20 -8.737 1.381 -2.338 1.00 0.00 C ATOM 232 CG ASN A 20 -8.557 2.249 -3.579 1.00 0.00 C ATOM 233 OD1 ASN A 20 -7.709 1.991 -4.435 1.00 0.00 O ATOM 234 ND2 ASN A 20 -9.380 3.281 -3.694 1.00 0.00 N ATOM 0 H ASN A 20 -7.723 2.759 0.242 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.808 0.717 -0.532 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.903 0.351 -2.655 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.638 1.703 -1.817 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.323 3.890 -4.510 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.071 3.466 -2.967 1.00 0.00 H new ATOM 241 N LYS A 21 -5.121 1.404 -1.518 1.00 0.00 N ATOM 242 CA LYS A 21 -3.819 1.017 -2.055 1.00 0.00 C ATOM 243 C LYS A 21 -2.734 1.104 -0.996 1.00 0.00 C ATOM 244 O LYS A 21 -2.753 1.989 -0.154 1.00 0.00 O ATOM 245 CB LYS A 21 -3.444 1.941 -3.209 1.00 0.00 C ATOM 246 CG LYS A 21 -4.400 1.856 -4.373 1.00 0.00 C ATOM 247 CD LYS A 21 -4.062 0.689 -5.281 1.00 0.00 C ATOM 248 CE LYS A 21 -5.290 0.178 -6.013 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.138 1.289 -6.518 1.00 0.00 N ATOM 0 H LYS A 21 -5.074 2.088 -0.763 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.896 -0.015 -2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.412 2.969 -2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.440 1.693 -3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.419 1.747 -4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.366 2.785 -4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.308 0.997 -6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.627 -0.118 -4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.979 -0.450 -6.848 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.877 -0.450 -5.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.719 0.949 -7.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.757 1.628 -5.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.531 2.069 -6.843 1.00 0.00 H new ATOM 263 N CYS A 22 -1.778 0.199 -1.060 1.00 0.00 N ATOM 264 CA CYS A 22 -0.671 0.190 -0.122 1.00 0.00 C ATOM 265 C CYS A 22 0.450 1.073 -0.653 1.00 0.00 C ATOM 266 O CYS A 22 0.842 0.964 -1.817 1.00 0.00 O ATOM 267 CB CYS A 22 -0.179 -1.239 0.090 1.00 0.00 C ATOM 268 SG CYS A 22 -1.520 -2.400 0.486 1.00 0.00 S ATOM 0 H CYS A 22 -1.745 -0.545 -1.757 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.003 0.583 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.334 -1.578 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.553 -1.249 0.897 1.00 0.00 H new ATOM 273 N THR A 23 0.949 1.962 0.189 1.00 0.00 N ATOM 274 CA THR A 23 2.007 2.870 -0.213 1.00 0.00 C ATOM 275 C THR A 23 3.287 2.589 0.558 1.00 0.00 C ATOM 276 O THR A 23 3.270 2.429 1.774 1.00 0.00 O ATOM 277 CB THR A 23 1.597 4.339 -0.002 1.00 0.00 C ATOM 278 OG1 THR A 23 1.196 4.551 1.360 1.00 0.00 O ATOM 279 CG2 THR A 23 0.459 4.728 -0.931 1.00 0.00 C ATOM 0 H THR A 23 0.638 2.074 1.154 1.00 0.00 H new ATOM 0 HA THR A 23 2.184 2.704 -1.276 1.00 0.00 H new ATOM 0 HB THR A 23 2.461 4.963 -0.229 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.685 3.935 1.945 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.190 5.770 -0.760 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.774 4.600 -1.966 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.405 4.093 -0.734 1.00 0.00 H new ATOM 287 N ARG A 24 4.394 2.550 -0.153 1.00 0.00 N ATOM 288 CA ARG A 24 5.682 2.302 0.460 1.00 0.00 C ATOM 289 C ARG A 24 6.283 3.629 0.868 1.00 0.00 C ATOM 290 O ARG A 24 6.784 4.374 0.026 1.00 0.00 O ATOM 291 CB ARG A 24 6.592 1.564 -0.521 1.00 0.00 C ATOM 292 CG ARG A 24 7.753 0.838 0.137 1.00 0.00 C ATOM 293 CD ARG A 24 8.318 -0.225 -0.790 1.00 0.00 C ATOM 294 NE ARG A 24 7.300 -1.209 -1.167 1.00 0.00 N ATOM 295 CZ ARG A 24 7.485 -2.189 -2.052 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.657 -2.325 -2.666 1.00 0.00 N ATOM 297 NH2 ARG A 24 6.494 -3.035 -2.319 1.00 0.00 N ATOM 0 H ARG A 24 4.427 2.688 -1.163 1.00 0.00 H new ATOM 0 HA ARG A 24 5.567 1.674 1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.996 0.843 -1.080 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.987 2.279 -1.243 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.534 1.552 0.398 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.420 0.377 1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.717 0.249 -1.687 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.150 -0.731 -0.300 1.00 0.00 H new ATOM 0 HE ARG A 24 6.385 -1.139 -0.721 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.418 -1.678 -2.460 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.794 -3.076 -3.342 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.595 -2.933 -1.847 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.633 -3.786 -2.996 1.00 0.00 H new ATOM 311 N ASN A 25 6.180 3.935 2.156 1.00 0.00 N ATOM 312 CA ASN A 25 6.669 5.200 2.697 1.00 0.00 C ATOM 313 C ASN A 25 5.949 6.360 2.016 1.00 0.00 C ATOM 314 O ASN A 25 6.527 7.419 1.781 1.00 0.00 O ATOM 315 CB ASN A 25 8.188 5.342 2.524 1.00 0.00 C ATOM 316 CG ASN A 25 8.966 4.286 3.285 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.794 4.119 4.491 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.838 3.573 2.587 1.00 0.00 N ATOM 0 H ASN A 25 5.759 3.319 2.851 1.00 0.00 H new ATOM 0 HA ASN A 25 6.459 5.216 3.766 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.436 5.277 1.465 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.497 6.330 2.864 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.396 2.855 3.049 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.951 3.742 1.588 1.00 0.00 H new ATOM 325 N GLY A 26 4.673 6.142 1.703 1.00 0.00 N ATOM 326 CA GLY A 26 3.880 7.165 1.055 1.00 0.00 C ATOM 327 C GLY A 26 3.827 7.020 -0.459 1.00 0.00 C ATOM 328 O GLY A 26 2.994 7.647 -1.111 1.00 0.00 O ATOM 0 H GLY A 26 4.176 5.271 1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.865 7.133 1.451 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.289 8.144 1.305 1.00 0.00 H new ATOM 332 N LEU A 27 4.712 6.207 -1.029 1.00 0.00 N ATOM 333 CA LEU A 27 4.738 6.019 -2.476 1.00 0.00 C ATOM 334 C LEU A 27 3.817 4.876 -2.900 1.00 0.00 C ATOM 335 O LEU A 27 4.043 3.719 -2.540 1.00 0.00 O ATOM 336 CB LEU A 27 6.166 5.746 -2.948 1.00 0.00 C ATOM 337 CG LEU A 27 6.357 5.775 -4.465 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.144 7.181 -5.005 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.736 5.257 -4.840 1.00 0.00 C ATOM 0 H LEU A 27 5.414 5.673 -0.517 1.00 0.00 H new ATOM 0 HA LEU A 27 4.378 6.936 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.830 6.484 -2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.476 4.770 -2.576 1.00 0.00 H new ATOM 0 HG LEU A 27 5.612 5.120 -4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.284 7.181 -6.086 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.132 7.511 -4.771 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.863 7.860 -4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.853 5.285 -5.923 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.498 5.883 -4.376 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.847 4.231 -4.490 1.00 0.00 H new ATOM 351 N PRO A 28 2.768 5.180 -3.682 1.00 0.00 N ATOM 352 CA PRO A 28 1.811 4.176 -4.163 1.00 0.00 C ATOM 353 C PRO A 28 2.383 3.318 -5.286 1.00 0.00 C ATOM 354 O PRO A 28 1.829 3.242 -6.381 1.00 0.00 O ATOM 355 CB PRO A 28 0.645 5.013 -4.671 1.00 0.00 C ATOM 356 CG PRO A 28 1.254 6.312 -5.076 1.00 0.00 C ATOM 357 CD PRO A 28 2.430 6.535 -4.160 1.00 0.00 C ATOM 0 HA PRO A 28 1.536 3.469 -3.380 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.149 4.530 -5.513 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.108 5.154 -3.895 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.573 6.283 -6.118 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.532 7.124 -4.986 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.267 6.993 -4.688 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.173 7.198 -3.334 1.00 0.00 H new ATOM 365 N VAL A 29 3.501 2.690 -4.999 1.00 0.00 N ATOM 366 CA VAL A 29 4.184 1.844 -5.966 1.00 0.00 C ATOM 367 C VAL A 29 3.959 0.366 -5.654 1.00 0.00 C ATOM 368 O VAL A 29 4.224 -0.503 -6.483 1.00 0.00 O ATOM 369 CB VAL A 29 5.701 2.155 -5.995 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.377 1.720 -4.703 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.371 1.513 -7.202 1.00 0.00 C ATOM 0 H VAL A 29 3.966 2.748 -4.093 1.00 0.00 H new ATOM 0 HA VAL A 29 3.765 2.059 -6.949 1.00 0.00 H new ATOM 0 HB VAL A 29 5.814 3.235 -6.084 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.441 1.951 -4.753 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.930 2.250 -3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.245 0.647 -4.567 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.435 1.749 -7.196 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.238 0.432 -7.159 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.920 1.898 -8.116 1.00 0.00 H new