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= 0.964 (180deg=0.291) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -150:sc= -0.917 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 96:sc= 1.26 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0371 USER MOD Single : A 21 LYS NZ :NH3+ 163:sc= 1.25 (180deg=1.01) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.38 K(o=-1.4,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.915 1.342 -3.129 1.00 0.00 N ATOM 2 CA CYS A 1 4.552 -0.052 -3.346 1.00 0.00 C ATOM 3 C CYS A 1 3.812 -0.204 -4.670 1.00 0.00 C ATOM 4 O CYS A 1 4.018 -1.166 -5.404 1.00 0.00 O ATOM 5 CB CYS A 1 3.673 -0.537 -2.193 1.00 0.00 C ATOM 6 SG CYS A 1 4.122 0.194 -0.583 1.00 0.00 S ATOM 0 H3 CYS A 1 5.019 1.519 -2.109 1.00 0.00 H new ATOM 0 HA CYS A 1 5.459 -0.656 -3.385 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.633 -0.299 -2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.744 -1.622 -2.123 1.00 0.00 H new ATOM 11 N GLY A 2 2.956 0.773 -4.960 1.00 0.00 N ATOM 12 CA GLY A 2 2.192 0.761 -6.194 1.00 0.00 C ATOM 13 C GLY A 2 1.265 -0.433 -6.292 1.00 0.00 C ATOM 14 O GLY A 2 1.143 -1.048 -7.350 1.00 0.00 O ATOM 0 H GLY A 2 2.778 1.577 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.607 1.678 -6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.877 0.755 -7.042 1.00 0.00 H new ATOM 18 N GLU A 3 0.606 -0.759 -5.191 1.00 0.00 N ATOM 19 CA GLU A 3 -0.312 -1.886 -5.167 1.00 0.00 C ATOM 20 C GLU A 3 -1.610 -1.533 -4.474 1.00 0.00 C ATOM 21 O GLU A 3 -1.811 -0.405 -4.012 1.00 0.00 O ATOM 22 CB GLU A 3 0.307 -3.089 -4.458 1.00 0.00 C ATOM 23 CG GLU A 3 0.951 -2.744 -3.127 1.00 0.00 C ATOM 24 CD GLU A 3 1.232 -3.966 -2.282 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.269 -4.649 -1.884 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.414 -4.244 -2.009 1.00 0.00 O ATOM 0 H GLU A 3 0.690 -0.261 -4.305 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.517 -2.140 -6.207 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.465 -3.841 -4.295 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.057 -3.538 -5.109 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.884 -2.209 -3.307 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.297 -2.068 -2.576 1.00 0.00 H new ATOM 33 N THR A 4 -2.471 -2.526 -4.395 1.00 0.00 N ATOM 34 CA THR A 4 -3.764 -2.385 -3.757 1.00 0.00 C ATOM 35 C THR A 4 -3.962 -3.472 -2.718 1.00 0.00 C ATOM 36 O THR A 4 -3.448 -4.581 -2.861 1.00 0.00 O ATOM 37 CB THR A 4 -4.911 -2.463 -4.776 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.779 -3.655 -5.565 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.926 -1.244 -5.687 1.00 0.00 C ATOM 0 H THR A 4 -2.294 -3.457 -4.773 1.00 0.00 H new ATOM 0 HA THR A 4 -3.781 -1.404 -3.282 1.00 0.00 H new ATOM 0 HB THR A 4 -5.852 -2.487 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.513 -3.702 -6.212 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.749 -1.330 -6.396 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.056 -0.343 -5.087 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.983 -1.185 -6.231 1.00 0.00 H new ATOM 47 N CYS A 5 -4.716 -3.156 -1.688 1.00 0.00 N ATOM 48 CA CYS A 5 -4.996 -4.109 -0.629 1.00 0.00 C ATOM 49 C CYS A 5 -6.328 -4.801 -0.841 1.00 0.00 C ATOM 50 O CYS A 5 -7.314 -4.176 -1.224 1.00 0.00 O ATOM 51 CB CYS A 5 -4.963 -3.427 0.735 1.00 0.00 C ATOM 52 SG CYS A 5 -5.391 -1.658 0.707 1.00 0.00 S ATOM 0 H CYS A 5 -5.150 -2.242 -1.558 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.215 -4.869 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.653 -3.944 1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.965 -3.539 1.159 1.00 0.00 H new ATOM 57 N VAL A 6 -6.350 -6.097 -0.576 1.00 0.00 N ATOM 58 CA VAL A 6 -7.559 -6.890 -0.719 1.00 0.00 C ATOM 59 C VAL A 6 -8.424 -6.719 0.520 1.00 0.00 C ATOM 60 O VAL A 6 -8.631 -7.649 1.301 1.00 0.00 O ATOM 61 CB VAL A 6 -7.248 -8.385 -0.948 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.495 -9.138 -1.390 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.129 -8.552 -1.967 1.00 0.00 C ATOM 0 H VAL A 6 -5.537 -6.625 -0.258 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.094 -6.533 -1.599 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.915 -8.810 -0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.250 -10.189 -1.545 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.263 -9.054 -0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.867 -8.711 -2.322 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.926 -9.613 -2.114 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.430 -8.106 -2.915 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.229 -8.057 -1.603 1.00 0.00 H new ATOM 73 N GLY A 7 -8.893 -5.501 0.700 1.00 0.00 N ATOM 74 CA GLY A 7 -9.707 -5.172 1.846 1.00 0.00 C ATOM 75 C GLY A 7 -8.860 -4.895 3.066 1.00 0.00 C ATOM 76 O GLY A 7 -9.312 -5.054 4.198 1.00 0.00 O ATOM 0 H GLY A 7 -8.722 -4.722 0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.318 -4.298 1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.391 -5.994 2.056 1.00 0.00 H new ATOM 80 N GLY A 8 -7.625 -4.467 2.832 1.00 0.00 N ATOM 81 CA GLY A 8 -6.734 -4.157 3.935 1.00 0.00 C ATOM 82 C GLY A 8 -5.439 -4.941 3.897 1.00 0.00 C ATOM 83 O GLY A 8 -4.488 -4.614 4.603 1.00 0.00 O ATOM 0 H GLY A 8 -7.226 -4.329 1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.506 -3.091 3.920 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.246 -4.360 4.875 1.00 0.00 H new ATOM 87 N THR A 9 -5.400 -5.982 3.085 1.00 0.00 N ATOM 88 CA THR A 9 -4.216 -6.820 2.979 1.00 0.00 C ATOM 89 C THR A 9 -3.250 -6.325 1.907 1.00 0.00 C ATOM 90 O THR A 9 -3.592 -6.278 0.727 1.00 0.00 O ATOM 91 CB THR A 9 -4.613 -8.268 2.667 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.789 -8.275 1.846 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.867 -9.055 3.943 1.00 0.00 C ATOM 0 H THR A 9 -6.175 -6.269 2.488 1.00 0.00 H new ATOM 0 HA THR A 9 -3.708 -6.770 3.942 1.00 0.00 H new ATOM 0 HB THR A 9 -3.790 -8.745 2.135 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.309 -9.086 2.026 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.147 -10.078 3.690 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.962 -9.066 4.550 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.675 -8.586 4.505 1.00 0.00 H new ATOM 101 N CYS A 10 -2.045 -5.974 2.329 1.00 0.00 N ATOM 102 CA CYS A 10 -1.013 -5.498 1.415 1.00 0.00 C ATOM 103 C CYS A 10 0.007 -6.594 1.137 1.00 0.00 C ATOM 104 O CYS A 10 0.325 -7.392 2.020 1.00 0.00 O ATOM 105 CB CYS A 10 -0.325 -4.263 1.992 1.00 0.00 C ATOM 106 SG CYS A 10 -1.421 -2.817 2.106 1.00 0.00 S ATOM 0 H CYS A 10 -1.754 -6.010 3.306 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.487 -5.226 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.058 -4.499 2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.534 -4.011 1.371 1.00 0.00 H new ATOM 111 N ASN A 11 0.506 -6.626 -0.092 1.00 0.00 N ATOM 112 CA ASN A 11 1.487 -7.621 -0.503 1.00 0.00 C ATOM 113 C ASN A 11 2.867 -7.299 0.063 1.00 0.00 C ATOM 114 O ASN A 11 3.493 -8.137 0.712 1.00 0.00 O ATOM 115 CB ASN A 11 1.556 -7.685 -2.031 1.00 0.00 C ATOM 116 CG ASN A 11 2.687 -8.563 -2.536 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.683 -9.779 -2.349 1.00 0.00 O ATOM 118 ND2 ASN A 11 3.670 -7.947 -3.177 1.00 0.00 N ATOM 0 H ASN A 11 0.245 -5.968 -0.827 1.00 0.00 H new ATOM 0 HA ASN A 11 1.174 -8.589 -0.111 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.609 -8.063 -2.417 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.681 -6.677 -2.426 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.460 -8.483 -3.535 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.636 -6.937 -3.312 1.00 0.00 H new ATOM 125 N THR A 12 3.341 -6.087 -0.195 1.00 0.00 N ATOM 126 CA THR A 12 4.649 -5.668 0.279 1.00 0.00 C ATOM 127 C THR A 12 4.622 -5.339 1.772 1.00 0.00 C ATOM 128 O THR A 12 3.914 -4.424 2.218 1.00 0.00 O ATOM 129 CB THR A 12 5.154 -4.444 -0.510 1.00 0.00 C ATOM 130 OG1 THR A 12 4.952 -4.658 -1.912 1.00 0.00 O ATOM 131 CG2 THR A 12 6.631 -4.191 -0.242 1.00 0.00 C ATOM 0 H THR A 12 2.838 -5.379 -0.730 1.00 0.00 H new ATOM 0 HA THR A 12 5.332 -6.502 0.119 1.00 0.00 H new ATOM 0 HB THR A 12 4.590 -3.570 -0.183 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.110 -4.240 -2.189 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.960 -3.322 -0.811 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.781 -4.006 0.822 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.210 -5.064 -0.544 1.00 0.00 H new ATOM 139 N PRO A 13 5.399 -6.086 2.569 1.00 0.00 N ATOM 140 CA PRO A 13 5.474 -5.876 4.010 1.00 0.00 C ATOM 141 C PRO A 13 5.997 -4.490 4.338 1.00 0.00 C ATOM 142 O PRO A 13 7.098 -4.111 3.938 1.00 0.00 O ATOM 143 CB PRO A 13 6.449 -6.954 4.500 1.00 0.00 C ATOM 144 CG PRO A 13 6.527 -7.950 3.392 1.00 0.00 C ATOM 145 CD PRO A 13 6.266 -7.186 2.124 1.00 0.00 C ATOM 0 HA PRO A 13 4.496 -5.946 4.486 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.429 -6.529 4.716 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.093 -7.417 5.420 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.507 -8.427 3.365 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.791 -8.742 3.528 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.190 -6.816 1.679 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.777 -7.806 1.373 1.00 0.00 H new ATOM 153 N GLY A 14 5.191 -3.731 5.053 1.00 0.00 N ATOM 154 CA GLY A 14 5.568 -2.388 5.407 1.00 0.00 C ATOM 155 C GLY A 14 4.684 -1.375 4.730 1.00 0.00 C ATOM 156 O GLY A 14 4.699 -0.191 5.075 1.00 0.00 O ATOM 0 H GLY A 14 4.276 -4.024 5.396 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.505 -2.264 6.488 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.606 -2.213 5.126 1.00 0.00 H new ATOM 160 N CYS A 15 3.905 -1.845 3.772 1.00 0.00 N ATOM 161 CA CYS A 15 2.990 -0.980 3.051 1.00 0.00 C ATOM 162 C CYS A 15 1.656 -0.933 3.770 1.00 0.00 C ATOM 163 O CYS A 15 1.043 -1.965 4.040 1.00 0.00 O ATOM 164 CB CYS A 15 2.810 -1.452 1.605 1.00 0.00 C ATOM 165 SG CYS A 15 4.352 -1.412 0.633 1.00 0.00 S ATOM 0 H CYS A 15 3.888 -2.821 3.476 1.00 0.00 H new ATOM 0 HA CYS A 15 3.412 0.025 3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.418 -2.469 1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.065 -0.825 1.116 1.00 0.00 H new ATOM 170 N THR A 16 1.224 0.269 4.094 1.00 0.00 N ATOM 171 CA THR A 16 -0.033 0.467 4.793 1.00 0.00 C ATOM 172 C THR A 16 -1.175 0.625 3.805 1.00 0.00 C ATOM 173 O THR A 16 -1.037 1.273 2.764 1.00 0.00 O ATOM 174 CB THR A 16 0.029 1.685 5.748 1.00 0.00 C ATOM 175 OG1 THR A 16 -1.208 1.826 6.456 1.00 0.00 O ATOM 176 CG2 THR A 16 0.333 2.972 4.993 1.00 0.00 C ATOM 0 H THR A 16 1.728 1.130 3.883 1.00 0.00 H new ATOM 0 HA THR A 16 -0.214 -0.420 5.400 1.00 0.00 H new ATOM 0 HB THR A 16 0.837 1.505 6.457 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.155 2.598 7.057 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.369 3.806 5.694 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.295 2.880 4.489 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.447 3.153 4.254 1.00 0.00 H new ATOM 184 N CYS A 17 -2.292 0.005 4.134 1.00 0.00 N ATOM 185 CA CYS A 17 -3.466 0.043 3.293 1.00 0.00 C ATOM 186 C CYS A 17 -4.308 1.281 3.576 1.00 0.00 C ATOM 187 O CYS A 17 -4.718 1.530 4.711 1.00 0.00 O ATOM 188 CB CYS A 17 -4.283 -1.229 3.507 1.00 0.00 C ATOM 189 SG CYS A 17 -5.883 -1.253 2.631 1.00 0.00 S ATOM 0 H CYS A 17 -2.408 -0.537 4.990 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.150 0.097 2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.692 -2.085 3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.465 -1.354 4.574 1.00 0.00 H new ATOM 194 N SER A 18 -4.557 2.051 2.534 1.00 0.00 N ATOM 195 CA SER A 18 -5.346 3.264 2.628 1.00 0.00 C ATOM 196 C SER A 18 -6.039 3.521 1.294 1.00 0.00 C ATOM 197 O SER A 18 -5.391 3.521 0.245 1.00 0.00 O ATOM 198 CB SER A 18 -4.454 4.449 3.010 1.00 0.00 C ATOM 199 OG SER A 18 -3.785 4.204 4.237 1.00 0.00 O ATOM 0 H SER A 18 -4.216 1.851 1.594 1.00 0.00 H new ATOM 0 HA SER A 18 -6.102 3.145 3.404 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.723 4.628 2.222 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.059 5.352 3.095 1.00 0.00 H new ATOM 0 HG SER A 18 -3.220 4.973 4.461 1.00 0.00 H new ATOM 205 N TRP A 19 -7.355 3.711 1.341 1.00 0.00 N ATOM 206 CA TRP A 19 -8.155 3.949 0.139 1.00 0.00 C ATOM 207 C TRP A 19 -7.932 2.820 -0.875 1.00 0.00 C ATOM 208 O TRP A 19 -7.744 3.059 -2.071 1.00 0.00 O ATOM 209 CB TRP A 19 -7.826 5.324 -0.464 1.00 0.00 C ATOM 210 CG TRP A 19 -8.850 5.817 -1.446 1.00 0.00 C ATOM 211 CD1 TRP A 19 -10.123 5.347 -1.612 1.00 0.00 C ATOM 212 CD2 TRP A 19 -8.696 6.894 -2.379 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.759 6.052 -2.604 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.907 7.008 -3.088 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.650 7.769 -2.688 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -10.099 7.962 -4.086 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -7.843 8.715 -3.677 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.059 8.805 -4.365 1.00 0.00 C ATOM 0 H TRP A 19 -7.895 3.705 2.206 1.00 0.00 H new ATOM 0 HA TRP A 19 -9.211 3.954 0.409 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.731 6.051 0.343 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.857 5.270 -0.960 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -10.564 4.540 -1.046 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -11.712 5.890 -2.928 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.708 7.707 -2.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.035 8.033 -4.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.042 9.396 -3.923 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.178 9.556 -5.132 1.00 0.00 H new ATOM 229 N ASP A 20 -7.956 1.594 -0.352 1.00 0.00 N ATOM 230 CA ASP A 20 -7.773 0.365 -1.135 1.00 0.00 C ATOM 231 C ASP A 20 -6.438 0.326 -1.875 1.00 0.00 C ATOM 232 O ASP A 20 -6.286 -0.393 -2.861 1.00 0.00 O ATOM 233 CB ASP A 20 -8.935 0.163 -2.110 1.00 0.00 C ATOM 234 CG ASP A 20 -10.212 -0.242 -1.399 1.00 0.00 C ATOM 235 OD1 ASP A 20 -10.199 -1.285 -0.706 1.00 0.00 O ATOM 236 OD2 ASP A 20 -11.221 0.485 -1.522 1.00 0.00 O ATOM 0 H ASP A 20 -8.105 1.421 0.642 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.761 -0.459 -0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.106 1.085 -2.665 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.668 -0.603 -2.838 1.00 0.00 H new ATOM 241 N LYS A 21 -5.458 1.069 -1.379 1.00 0.00 N ATOM 242 CA LYS A 21 -4.131 1.087 -1.983 1.00 0.00 C ATOM 243 C LYS A 21 -3.075 1.087 -0.894 1.00 0.00 C ATOM 244 O LYS A 21 -3.291 1.628 0.185 1.00 0.00 O ATOM 245 CB LYS A 21 -3.949 2.305 -2.885 1.00 0.00 C ATOM 246 CG LYS A 21 -4.895 2.328 -4.075 1.00 0.00 C ATOM 247 CD LYS A 21 -4.924 3.687 -4.746 1.00 0.00 C ATOM 248 CE LYS A 21 -5.509 4.744 -3.826 1.00 0.00 C ATOM 249 NZ LYS A 21 -5.647 6.056 -4.509 1.00 0.00 N ATOM 0 H LYS A 21 -5.556 1.668 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.023 0.194 -2.598 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.099 3.209 -2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.921 2.328 -3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.588 1.572 -4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.900 2.064 -3.745 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.913 3.973 -5.036 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.514 3.631 -5.661 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.485 4.415 -3.470 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.871 4.856 -2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.297 6.662 -3.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.716 6.515 -4.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.024 5.911 -5.467 1.00 0.00 H new ATOM 263 N CYS A 22 -1.947 0.469 -1.162 1.00 0.00 N ATOM 264 CA CYS A 22 -0.886 0.400 -0.169 1.00 0.00 C ATOM 265 C CYS A 22 0.225 1.396 -0.467 1.00 0.00 C ATOM 266 O CYS A 22 0.706 1.502 -1.599 1.00 0.00 O ATOM 267 CB CYS A 22 -0.337 -1.020 -0.070 1.00 0.00 C ATOM 268 SG CYS A 22 -1.639 -2.269 0.167 1.00 0.00 S ATOM 0 H CYS A 22 -1.737 0.010 -2.048 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.314 0.671 0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.221 -1.252 -0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.367 -1.075 0.760 1.00 0.00 H new ATOM 273 N THR A 23 0.617 2.133 0.560 1.00 0.00 N ATOM 274 CA THR A 23 1.658 3.136 0.444 1.00 0.00 C ATOM 275 C THR A 23 2.735 2.918 1.501 1.00 0.00 C ATOM 276 O THR A 23 2.509 2.236 2.503 1.00 0.00 O ATOM 277 CB THR A 23 1.077 4.557 0.599 1.00 0.00 C ATOM 278 OG1 THR A 23 0.331 4.648 1.819 1.00 0.00 O ATOM 279 CG2 THR A 23 0.179 4.914 -0.577 1.00 0.00 C ATOM 0 H THR A 23 0.221 2.051 1.496 1.00 0.00 H new ATOM 0 HA THR A 23 2.099 3.038 -0.548 1.00 0.00 H new ATOM 0 HB THR A 23 1.908 5.262 0.623 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.034 5.553 1.913 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.216 5.921 -0.441 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.756 4.873 -1.501 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.647 4.205 -0.633 1.00 0.00 H new ATOM 287 N ARG A 24 3.897 3.504 1.280 1.00 0.00 N ATOM 288 CA ARG A 24 5.002 3.390 2.211 1.00 0.00 C ATOM 289 C ARG A 24 5.479 4.784 2.592 1.00 0.00 C ATOM 290 O ARG A 24 5.787 5.591 1.720 1.00 0.00 O ATOM 291 CB ARG A 24 6.144 2.581 1.584 1.00 0.00 C ATOM 292 CG ARG A 24 7.369 2.441 2.479 1.00 0.00 C ATOM 293 CD ARG A 24 7.048 1.694 3.764 1.00 0.00 C ATOM 294 NE ARG A 24 8.202 1.635 4.663 1.00 0.00 N ATOM 295 CZ ARG A 24 8.180 1.080 5.877 1.00 0.00 C ATOM 296 NH1 ARG A 24 7.063 0.525 6.339 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.278 1.077 6.627 1.00 0.00 N ATOM 0 H ARG A 24 4.100 4.069 0.455 1.00 0.00 H new ATOM 0 HA ARG A 24 4.671 2.867 3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.775 1.587 1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.442 3.057 0.650 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.155 1.914 1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.757 3.430 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.217 2.184 4.271 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.722 0.682 3.524 1.00 0.00 H new ATOM 0 HE ARG A 24 9.079 2.044 4.341 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.220 0.523 5.765 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.050 0.102 7.267 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.137 1.499 6.275 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.261 0.653 7.555 1.00 0.00 H new ATOM 311 N ASN A 25 5.514 5.058 3.897 1.00 0.00 N ATOM 312 CA ASN A 25 5.941 6.362 4.417 1.00 0.00 C ATOM 313 C ASN A 25 5.076 7.480 3.832 1.00 0.00 C ATOM 314 O ASN A 25 5.541 8.590 3.593 1.00 0.00 O ATOM 315 CB ASN A 25 7.425 6.596 4.102 1.00 0.00 C ATOM 316 CG ASN A 25 8.099 7.620 5.012 1.00 0.00 C ATOM 317 OD1 ASN A 25 9.311 7.805 4.949 1.00 0.00 O ATOM 318 ND2 ASN A 25 7.332 8.292 5.860 1.00 0.00 N ATOM 0 H ASN A 25 5.250 4.389 4.620 1.00 0.00 H new ATOM 0 HA ASN A 25 5.814 6.368 5.500 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.957 5.648 4.183 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.519 6.927 3.068 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.746 8.985 6.483 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.328 8.116 5.889 1.00 0.00 H new ATOM 325 N GLY A 26 3.806 7.163 3.613 1.00 0.00 N ATOM 326 CA GLY A 26 2.871 8.127 3.062 1.00 0.00 C ATOM 327 C GLY A 26 3.132 8.428 1.598 1.00 0.00 C ATOM 328 O GLY A 26 2.748 9.483 1.095 1.00 0.00 O ATOM 0 H GLY A 26 3.403 6.247 3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.856 7.747 3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.930 9.052 3.635 1.00 0.00 H new ATOM 332 N LEU A 27 3.780 7.498 0.910 1.00 0.00 N ATOM 333 CA LEU A 27 4.088 7.671 -0.500 1.00 0.00 C ATOM 334 C LEU A 27 3.789 6.378 -1.257 1.00 0.00 C ATOM 335 O LEU A 27 4.136 5.289 -0.794 1.00 0.00 O ATOM 336 CB LEU A 27 5.564 8.057 -0.666 1.00 0.00 C ATOM 337 CG LEU A 27 5.968 8.554 -2.058 1.00 0.00 C ATOM 338 CD1 LEU A 27 5.317 9.896 -2.357 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.481 8.660 -2.164 1.00 0.00 C ATOM 0 H LEU A 27 4.102 6.616 1.307 1.00 0.00 H new ATOM 0 HA LEU A 27 3.469 8.469 -0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.801 8.834 0.060 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.177 7.191 -0.417 1.00 0.00 H new ATOM 0 HG LEU A 27 5.619 7.832 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.616 10.232 -3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.233 9.791 -2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.635 10.628 -1.615 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.752 9.014 -3.159 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.850 9.362 -1.416 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.927 7.680 -1.994 1.00 0.00 H new ATOM 351 N PRO A 28 3.123 6.471 -2.419 1.00 0.00 N ATOM 352 CA PRO A 28 2.770 5.301 -3.233 1.00 0.00 C ATOM 353 C PRO A 28 3.988 4.660 -3.895 1.00 0.00 C ATOM 354 O PRO A 28 4.150 4.705 -5.111 1.00 0.00 O ATOM 355 CB PRO A 28 1.811 5.867 -4.282 1.00 0.00 C ATOM 356 CG PRO A 28 2.180 7.306 -4.396 1.00 0.00 C ATOM 357 CD PRO A 28 2.645 7.726 -3.029 1.00 0.00 C ATOM 0 HA PRO A 28 2.332 4.505 -2.631 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.921 5.353 -5.237 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.772 5.748 -3.974 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.967 7.449 -5.137 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.327 7.903 -4.718 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.439 8.470 -3.088 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.835 8.169 -2.450 1.00 0.00 H new ATOM 365 N VAL A 29 4.842 4.074 -3.073 1.00 0.00 N ATOM 366 CA VAL A 29 6.058 3.427 -3.552 1.00 0.00 C ATOM 367 C VAL A 29 5.781 1.973 -3.911 1.00 0.00 C ATOM 368 O VAL A 29 6.337 1.440 -4.869 1.00 0.00 O ATOM 369 CB VAL A 29 7.180 3.482 -2.489 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.477 2.901 -3.033 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.394 4.908 -2.006 1.00 0.00 C ATOM 0 H VAL A 29 4.716 4.032 -2.062 1.00 0.00 H new ATOM 0 HA VAL A 29 6.388 3.968 -4.439 1.00 0.00 H new ATOM 0 HB VAL A 29 6.868 2.874 -1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.249 2.952 -2.265 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.318 1.861 -3.319 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.794 3.473 -3.905 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.187 4.924 -1.259 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.676 5.539 -2.849 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.472 5.285 -1.564 1.00 0.00 H new TER 381 VAL A 29