USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 ALA H1 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot -149:sc= 1.03 USER MOD Set 1.2: A 23 THR OG1 : rot -107:sc= 0.887 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.657 K(o=0.66,f=0) USER MOD Single : A 12 THR OG1 : rot 49:sc= 1.22 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.721 X(o=-0.72,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.129 2.841 -3.381 1.00 0.00 N ATOM 2 CA ALA A 1 3.547 2.796 -4.713 1.00 0.00 C ATOM 3 C ALA A 1 3.156 1.375 -5.100 1.00 0.00 C ATOM 4 O ALA A 1 3.940 0.441 -4.942 1.00 0.00 O ATOM 5 CB ALA A 1 4.519 3.373 -5.731 1.00 0.00 C ATOM 0 H3 ALA A 1 4.385 3.822 -3.147 1.00 0.00 H new ATOM 0 HA ALA A 1 2.640 3.401 -4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.072 3.334 -6.724 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.742 4.409 -5.474 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.440 2.791 -5.725 1.00 0.00 H new ATOM 11 N GLY A 2 1.939 1.223 -5.603 1.00 0.00 N ATOM 12 CA GLY A 2 1.455 -0.080 -6.009 1.00 0.00 C ATOM 13 C GLY A 2 0.643 -0.754 -4.925 1.00 0.00 C ATOM 14 O GLY A 2 -0.356 -1.416 -5.207 1.00 0.00 O ATOM 0 H GLY A 2 1.274 1.985 -5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.844 0.025 -6.905 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.302 -0.714 -6.273 1.00 0.00 H new ATOM 18 N GLU A 3 1.071 -0.582 -3.686 1.00 0.00 N ATOM 19 CA GLU A 3 0.382 -1.176 -2.552 1.00 0.00 C ATOM 20 C GLU A 3 -0.902 -0.438 -2.242 1.00 0.00 C ATOM 21 O GLU A 3 -0.892 0.756 -1.920 1.00 0.00 O ATOM 22 CB GLU A 3 1.273 -1.172 -1.317 1.00 0.00 C ATOM 23 CG GLU A 3 2.469 -2.082 -1.439 1.00 0.00 C ATOM 24 CD GLU A 3 2.118 -3.545 -1.254 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.967 -3.843 -0.864 1.00 0.00 O ATOM 26 OE2 GLU A 3 3.003 -4.401 -1.458 1.00 0.00 O ATOM 0 H GLU A 3 1.895 -0.034 -3.439 1.00 0.00 H new ATOM 0 HA GLU A 3 0.141 -2.204 -2.822 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.617 -0.155 -1.130 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.683 -1.473 -0.451 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.926 -1.944 -2.419 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.214 -1.796 -0.697 1.00 0.00 H new ATOM 33 N THR A 4 -2.002 -1.157 -2.302 1.00 0.00 N ATOM 34 CA THR A 4 -3.286 -0.585 -1.993 1.00 0.00 C ATOM 35 C THR A 4 -3.859 -1.251 -0.759 1.00 0.00 C ATOM 36 O THR A 4 -3.582 -2.416 -0.487 1.00 0.00 O ATOM 37 CB THR A 4 -4.286 -0.707 -3.151 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.295 -2.048 -3.659 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.950 0.266 -4.271 1.00 0.00 C ATOM 0 H THR A 4 -2.028 -2.143 -2.564 1.00 0.00 H new ATOM 0 HA THR A 4 -3.126 0.478 -1.814 1.00 0.00 H new ATOM 0 HB THR A 4 -5.276 -0.460 -2.767 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.938 -2.114 -4.396 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.675 0.157 -5.077 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.983 1.286 -3.889 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.951 0.053 -4.650 1.00 0.00 H new ATOM 47 N CYS A 5 -4.652 -0.514 -0.015 1.00 0.00 N ATOM 48 CA CYS A 5 -5.249 -1.051 1.195 1.00 0.00 C ATOM 49 C CYS A 5 -6.760 -0.999 1.094 1.00 0.00 C ATOM 50 O CYS A 5 -7.453 -0.732 2.068 1.00 0.00 O ATOM 51 CB CYS A 5 -4.762 -0.282 2.430 1.00 0.00 C ATOM 52 SG CYS A 5 -5.139 -1.107 4.013 1.00 0.00 S ATOM 0 H CYS A 5 -4.900 0.454 -0.221 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.940 -2.091 1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.684 -0.138 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.216 0.709 2.431 1.00 0.00 H new ATOM 57 N VAL A 6 -7.265 -1.271 -0.098 1.00 0.00 N ATOM 58 CA VAL A 6 -8.702 -1.266 -0.337 1.00 0.00 C ATOM 59 C VAL A 6 -9.373 -2.362 0.484 1.00 0.00 C ATOM 60 O VAL A 6 -10.430 -2.153 1.076 1.00 0.00 O ATOM 61 CB VAL A 6 -9.035 -1.461 -1.831 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.524 -1.278 -2.084 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.222 -0.502 -2.691 1.00 0.00 C ATOM 0 H VAL A 6 -6.702 -1.499 -0.917 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.082 -0.291 -0.032 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.768 -2.481 -2.107 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.733 -1.420 -3.144 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.085 -2.010 -1.502 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.823 -0.273 -1.787 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.471 -0.655 -3.741 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.454 0.525 -2.409 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.159 -0.689 -2.539 1.00 0.00 H new ATOM 73 N GLY A 7 -8.732 -3.526 0.522 1.00 0.00 N ATOM 74 CA GLY A 7 -9.255 -4.648 1.279 1.00 0.00 C ATOM 75 C GLY A 7 -8.780 -4.649 2.714 1.00 0.00 C ATOM 76 O GLY A 7 -9.037 -5.585 3.467 1.00 0.00 O ATOM 0 H GLY A 7 -7.854 -3.712 0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.344 -4.619 1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.953 -5.579 0.799 1.00 0.00 H new ATOM 80 N GLY A 8 -8.089 -3.588 3.080 1.00 0.00 N ATOM 81 CA GLY A 8 -7.571 -3.447 4.429 1.00 0.00 C ATOM 82 C GLY A 8 -6.344 -4.298 4.683 1.00 0.00 C ATOM 83 O GLY A 8 -6.003 -4.582 5.830 1.00 0.00 O ATOM 0 H GLY A 8 -7.872 -2.807 2.461 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.325 -2.401 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.349 -3.719 5.142 1.00 0.00 H new ATOM 87 N THR A 9 -5.680 -4.695 3.610 1.00 0.00 N ATOM 88 CA THR A 9 -4.479 -5.517 3.702 1.00 0.00 C ATOM 89 C THR A 9 -3.505 -5.185 2.578 1.00 0.00 C ATOM 90 O THR A 9 -3.920 -4.950 1.442 1.00 0.00 O ATOM 91 CB THR A 9 -4.811 -7.022 3.622 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.684 -7.270 2.512 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.456 -7.524 4.907 1.00 0.00 C ATOM 0 H THR A 9 -5.954 -4.460 2.656 1.00 0.00 H new ATOM 0 HA THR A 9 -4.026 -5.297 4.669 1.00 0.00 H new ATOM 0 HB THR A 9 -3.875 -7.563 3.483 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.890 -8.227 2.465 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.675 -8.588 4.813 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.773 -7.367 5.742 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.382 -6.977 5.087 1.00 0.00 H new ATOM 101 N CYS A 10 -2.218 -5.188 2.896 1.00 0.00 N ATOM 102 CA CYS A 10 -1.180 -4.907 1.910 1.00 0.00 C ATOM 103 C CYS A 10 -0.424 -6.173 1.562 1.00 0.00 C ATOM 104 O CYS A 10 -0.491 -7.173 2.280 1.00 0.00 O ATOM 105 CB CYS A 10 -0.177 -3.878 2.425 1.00 0.00 C ATOM 106 SG CYS A 10 -0.927 -2.409 3.194 1.00 0.00 S ATOM 0 H CYS A 10 -1.865 -5.383 3.833 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.681 -4.508 1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.476 -4.359 3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.452 -3.556 1.595 1.00 0.00 H new ATOM 111 N ASN A 11 0.319 -6.099 0.480 1.00 0.00 N ATOM 112 CA ASN A 11 1.142 -7.204 0.021 1.00 0.00 C ATOM 113 C ASN A 11 2.460 -7.185 0.783 1.00 0.00 C ATOM 114 O ASN A 11 3.001 -8.226 1.160 1.00 0.00 O ATOM 115 CB ASN A 11 1.382 -7.078 -1.489 1.00 0.00 C ATOM 116 CG ASN A 11 2.604 -7.838 -1.967 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.620 -9.067 -2.009 1.00 0.00 O ATOM 118 ND2 ASN A 11 3.644 -7.097 -2.321 1.00 0.00 N ATOM 0 H ASN A 11 0.372 -5.269 -0.111 1.00 0.00 H new ATOM 0 HA ASN A 11 0.637 -8.152 0.207 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.504 -7.444 -2.021 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.494 -6.025 -1.745 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.502 -7.544 -2.644 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.586 -6.080 -2.270 1.00 0.00 H new ATOM 125 N THR A 12 2.955 -5.979 1.019 1.00 0.00 N ATOM 126 CA THR A 12 4.199 -5.787 1.748 1.00 0.00 C ATOM 127 C THR A 12 4.002 -6.060 3.240 1.00 0.00 C ATOM 128 O THR A 12 3.164 -5.434 3.894 1.00 0.00 O ATOM 129 CB THR A 12 4.742 -4.354 1.553 1.00 0.00 C ATOM 130 OG1 THR A 12 5.039 -4.125 0.170 1.00 0.00 O ATOM 131 CG2 THR A 12 5.999 -4.119 2.382 1.00 0.00 C ATOM 0 H THR A 12 2.510 -5.113 0.714 1.00 0.00 H new ATOM 0 HA THR A 12 4.925 -6.495 1.349 1.00 0.00 H new ATOM 0 HB THR A 12 3.971 -3.659 1.887 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.276 -4.403 -0.379 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.355 -3.101 2.222 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.770 -4.262 3.438 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.772 -4.826 2.080 1.00 0.00 H new ATOM 139 N PRO A 13 4.772 -7.007 3.797 1.00 0.00 N ATOM 140 CA PRO A 13 4.684 -7.367 5.211 1.00 0.00 C ATOM 141 C PRO A 13 5.102 -6.218 6.125 1.00 0.00 C ATOM 142 O PRO A 13 6.133 -5.574 5.910 1.00 0.00 O ATOM 143 CB PRO A 13 5.655 -8.543 5.362 1.00 0.00 C ATOM 144 CG PRO A 13 5.942 -9.005 3.976 1.00 0.00 C ATOM 145 CD PRO A 13 5.780 -7.805 3.088 1.00 0.00 C ATOM 0 HA PRO A 13 3.661 -7.612 5.497 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.569 -8.234 5.869 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.214 -9.342 5.958 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.952 -9.409 3.902 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.258 -9.801 3.682 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.717 -7.260 2.970 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.445 -8.084 2.089 1.00 0.00 H new ATOM 153 N GLY A 14 4.294 -5.979 7.146 1.00 0.00 N ATOM 154 CA GLY A 14 4.571 -4.921 8.102 1.00 0.00 C ATOM 155 C GLY A 14 4.308 -3.533 7.545 1.00 0.00 C ATOM 156 O GLY A 14 4.892 -2.553 8.004 1.00 0.00 O ATOM 0 H GLY A 14 3.440 -6.505 7.333 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.958 -5.072 8.990 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.612 -4.988 8.418 1.00 0.00 H new ATOM 160 N ALA A 15 3.422 -3.447 6.566 1.00 0.00 N ATOM 161 CA ALA A 15 3.075 -2.170 5.964 1.00 0.00 C ATOM 162 C ALA A 15 1.870 -1.561 6.671 1.00 0.00 C ATOM 163 O ALA A 15 0.988 -2.280 7.140 1.00 0.00 O ATOM 164 CB ALA A 15 2.794 -2.334 4.477 1.00 0.00 C ATOM 0 H ALA A 15 2.929 -4.248 6.171 1.00 0.00 H new ATOM 0 HA ALA A 15 3.923 -1.495 6.078 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.536 -1.366 4.047 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.681 -2.728 3.980 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.963 -3.026 4.338 1.00 0.00 H new ATOM 170 N THR A 16 1.838 -0.244 6.737 1.00 0.00 N ATOM 171 CA THR A 16 0.747 0.467 7.372 1.00 0.00 C ATOM 172 C THR A 16 -0.355 0.743 6.356 1.00 0.00 C ATOM 173 O THR A 16 -0.088 0.895 5.162 1.00 0.00 O ATOM 174 CB THR A 16 1.232 1.796 7.969 1.00 0.00 C ATOM 175 OG1 THR A 16 2.581 1.646 8.436 1.00 0.00 O ATOM 176 CG2 THR A 16 0.342 2.233 9.124 1.00 0.00 C ATOM 0 H THR A 16 2.565 0.360 6.353 1.00 0.00 H new ATOM 0 HA THR A 16 0.358 -0.157 8.177 1.00 0.00 H new ATOM 0 HB THR A 16 1.188 2.559 7.192 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.892 2.494 8.816 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.708 3.177 9.528 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.680 2.363 8.767 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.360 1.473 9.905 1.00 0.00 H new ATOM 184 N CYS A 17 -1.584 0.793 6.826 1.00 0.00 N ATOM 185 CA CYS A 17 -2.717 1.037 5.951 1.00 0.00 C ATOM 186 C CYS A 17 -3.036 2.524 5.858 1.00 0.00 C ATOM 187 O CYS A 17 -3.046 3.238 6.862 1.00 0.00 O ATOM 188 CB CYS A 17 -3.946 0.270 6.438 1.00 0.00 C ATOM 189 SG CYS A 17 -5.393 0.412 5.336 1.00 0.00 S ATOM 0 H CYS A 17 -1.826 0.668 7.809 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.447 0.683 4.956 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.686 -0.783 6.545 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.219 0.633 7.429 1.00 0.00 H new ATOM 194 N SER A 18 -3.301 2.975 4.645 1.00 0.00 N ATOM 195 CA SER A 18 -3.636 4.359 4.369 1.00 0.00 C ATOM 196 C SER A 18 -4.652 4.390 3.245 1.00 0.00 C ATOM 197 O SER A 18 -4.372 4.897 2.165 1.00 0.00 O ATOM 198 CB SER A 18 -2.375 5.143 3.997 1.00 0.00 C ATOM 199 OG SER A 18 -1.430 5.104 5.056 1.00 0.00 O ATOM 0 H SER A 18 -3.289 2.383 3.815 1.00 0.00 H new ATOM 0 HA SER A 18 -4.064 4.829 5.254 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.933 4.724 3.093 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.636 6.177 3.774 1.00 0.00 H new ATOM 0 HG SER A 18 -0.904 5.931 5.055 1.00 0.00 H new ATOM 205 N TRP A 19 -5.810 3.778 3.520 1.00 0.00 N ATOM 206 CA TRP A 19 -6.906 3.643 2.558 1.00 0.00 C ATOM 207 C TRP A 19 -6.988 4.824 1.592 1.00 0.00 C ATOM 208 O TRP A 19 -7.022 5.983 2.007 1.00 0.00 O ATOM 209 CB TRP A 19 -8.245 3.490 3.287 1.00 0.00 C ATOM 210 CG TRP A 19 -9.242 2.675 2.517 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.429 1.328 2.601 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.168 3.145 1.528 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.410 0.929 1.730 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.883 2.026 1.061 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.462 4.402 0.994 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.872 2.126 0.087 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.445 4.502 0.027 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.140 3.369 -0.418 1.00 0.00 C ATOM 0 H TRP A 19 -6.013 3.359 4.427 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.696 2.748 1.973 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.073 3.023 4.257 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.663 4.478 3.479 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.883 0.669 3.259 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.735 -0.029 1.601 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.931 5.280 1.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.408 1.254 -0.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.681 5.469 -0.392 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.902 3.479 -1.175 1.00 0.00 H new ATOM 229 N PRO A 20 -7.005 4.533 0.284 1.00 0.00 N ATOM 230 CA PRO A 20 -6.967 3.171 -0.240 1.00 0.00 C ATOM 231 C PRO A 20 -5.568 2.697 -0.641 1.00 0.00 C ATOM 232 O PRO A 20 -5.426 1.876 -1.545 1.00 0.00 O ATOM 233 CB PRO A 20 -7.840 3.311 -1.472 1.00 0.00 C ATOM 234 CG PRO A 20 -7.538 4.683 -1.993 1.00 0.00 C ATOM 235 CD PRO A 20 -7.085 5.513 -0.810 1.00 0.00 C ATOM 0 HA PRO A 20 -7.288 2.434 0.496 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.607 2.545 -2.212 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.896 3.204 -1.224 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.762 4.644 -2.757 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.421 5.123 -2.458 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.121 5.986 -0.997 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.793 6.310 -0.584 1.00 0.00 H new ATOM 243 N VAL A 21 -4.541 3.197 0.027 1.00 0.00 N ATOM 244 CA VAL A 21 -3.166 2.801 -0.296 1.00 0.00 C ATOM 245 C VAL A 21 -2.400 2.345 0.936 1.00 0.00 C ATOM 246 O VAL A 21 -2.911 2.402 2.048 1.00 0.00 O ATOM 247 CB VAL A 21 -2.372 3.938 -0.974 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.821 4.124 -2.416 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.506 5.243 -0.203 1.00 0.00 C ATOM 0 H VAL A 21 -4.624 3.870 0.789 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.261 1.968 -0.993 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.320 3.653 -0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.248 4.930 -2.874 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.655 3.200 -2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.882 4.375 -2.437 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.935 6.023 -0.706 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.556 5.533 -0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.123 5.109 0.809 1.00 0.00 H new ATOM 259 N CYS A 22 -1.179 1.872 0.735 1.00 0.00 N ATOM 260 CA CYS A 22 -0.363 1.407 1.844 1.00 0.00 C ATOM 261 C CYS A 22 0.844 2.310 2.056 1.00 0.00 C ATOM 262 O CYS A 22 1.345 2.925 1.115 1.00 0.00 O ATOM 263 CB CYS A 22 0.081 -0.020 1.587 1.00 0.00 C ATOM 264 SG CYS A 22 -1.299 -1.209 1.604 1.00 0.00 S ATOM 0 H CYS A 22 -0.734 1.801 -0.180 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.964 1.439 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.584 -0.070 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.812 -0.309 2.343 1.00 0.00 H new ATOM 269 N THR A 23 1.301 2.389 3.295 1.00 0.00 N ATOM 270 CA THR A 23 2.446 3.211 3.642 1.00 0.00 C ATOM 271 C THR A 23 3.435 2.423 4.488 1.00 0.00 C ATOM 272 O THR A 23 3.091 1.406 5.081 1.00 0.00 O ATOM 273 CB THR A 23 2.028 4.479 4.416 1.00 0.00 C ATOM 274 OG1 THR A 23 1.082 4.139 5.437 1.00 0.00 O ATOM 275 CG2 THR A 23 1.424 5.518 3.484 1.00 0.00 C ATOM 0 H THR A 23 0.891 1.888 4.083 1.00 0.00 H new ATOM 0 HA THR A 23 2.915 3.512 2.705 1.00 0.00 H new ATOM 0 HB THR A 23 2.921 4.906 4.872 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.190 4.446 5.172 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.139 6.400 4.058 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.157 5.798 2.728 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.542 5.101 2.997 1.00 0.00 H new ATOM 283 N ARG A 24 4.664 2.894 4.538 1.00 0.00 N ATOM 284 CA ARG A 24 5.698 2.244 5.312 1.00 0.00 C ATOM 285 C ARG A 24 6.699 3.289 5.780 1.00 0.00 C ATOM 286 O ARG A 24 7.194 4.077 4.980 1.00 0.00 O ATOM 287 CB ARG A 24 6.386 1.155 4.481 1.00 0.00 C ATOM 288 CG ARG A 24 7.380 0.313 5.262 1.00 0.00 C ATOM 289 CD ARG A 24 6.758 -0.279 6.515 1.00 0.00 C ATOM 290 NE ARG A 24 7.703 -1.123 7.243 1.00 0.00 N ATOM 291 CZ ARG A 24 7.961 -2.398 6.935 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.284 -2.998 5.962 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.882 -3.076 7.615 1.00 0.00 N ATOM 0 H ARG A 24 4.972 3.733 4.046 1.00 0.00 H new ATOM 0 HA ARG A 24 5.255 1.762 6.183 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.624 0.500 4.059 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.903 1.624 3.644 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.753 -0.491 4.627 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.238 0.926 5.537 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.414 0.526 7.165 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.881 -0.866 6.243 1.00 0.00 H new ATOM 0 HE ARG A 24 8.197 -0.714 8.036 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.566 -2.486 5.449 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.482 -3.971 5.728 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.393 -2.623 8.373 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.077 -4.049 7.378 1.00 0.00 H new ATOM 307 N ASN A 25 6.966 3.296 7.082 1.00 0.00 N ATOM 308 CA ASN A 25 7.895 4.247 7.697 1.00 0.00 C ATOM 309 C ASN A 25 7.442 5.685 7.452 1.00 0.00 C ATOM 310 O ASN A 25 8.260 6.590 7.305 1.00 0.00 O ATOM 311 CB ASN A 25 9.325 4.056 7.168 1.00 0.00 C ATOM 312 CG ASN A 25 9.757 2.601 7.124 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.608 1.859 8.096 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.299 2.184 5.990 1.00 0.00 N ATOM 0 H ASN A 25 6.546 2.643 7.744 1.00 0.00 H new ATOM 0 HA ASN A 25 7.895 4.052 8.769 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.394 4.479 6.166 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.016 4.615 7.799 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.610 1.217 5.899 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.405 2.830 5.208 1.00 0.00 H new ATOM 321 N GLY A 26 6.127 5.882 7.412 1.00 0.00 N ATOM 322 CA GLY A 26 5.571 7.205 7.188 1.00 0.00 C ATOM 323 C GLY A 26 5.701 7.663 5.747 1.00 0.00 C ATOM 324 O GLY A 26 5.552 8.848 5.452 1.00 0.00 O ATOM 0 H GLY A 26 5.433 5.144 7.532 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.518 7.204 7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.075 7.920 7.838 1.00 0.00 H new ATOM 328 N LEU A 27 5.963 6.726 4.847 1.00 0.00 N ATOM 329 CA LEU A 27 6.099 7.041 3.432 1.00 0.00 C ATOM 330 C LEU A 27 5.171 6.157 2.617 1.00 0.00 C ATOM 331 O LEU A 27 5.102 4.951 2.845 1.00 0.00 O ATOM 332 CB LEU A 27 7.547 6.843 2.973 1.00 0.00 C ATOM 333 CG LEU A 27 8.580 7.746 3.654 1.00 0.00 C ATOM 334 CD1 LEU A 27 9.985 7.369 3.216 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.300 9.209 3.341 1.00 0.00 C ATOM 0 H LEU A 27 6.086 5.739 5.072 1.00 0.00 H new ATOM 0 HA LEU A 27 5.828 8.086 3.279 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.827 5.804 3.147 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.596 7.011 1.897 1.00 0.00 H new ATOM 0 HG LEU A 27 8.504 7.604 4.732 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.707 8.020 3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.185 6.333 3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.072 7.483 2.135 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.044 9.835 3.833 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.349 9.366 2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.306 9.475 3.702 1.00 0.00 H new ATOM 347 N PRO A 28 4.434 6.738 1.665 1.00 0.00 N ATOM 348 CA PRO A 28 3.505 5.984 0.828 1.00 0.00 C ATOM 349 C PRO A 28 4.216 4.952 -0.031 1.00 0.00 C ATOM 350 O PRO A 28 5.300 5.201 -0.561 1.00 0.00 O ATOM 351 CB PRO A 28 2.840 7.032 -0.059 1.00 0.00 C ATOM 352 CG PRO A 28 3.176 8.356 0.546 1.00 0.00 C ATOM 353 CD PRO A 28 4.443 8.169 1.336 1.00 0.00 C ATOM 0 HA PRO A 28 2.794 5.427 1.438 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.207 6.966 -1.083 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.761 6.883 -0.097 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.312 9.111 -0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.367 8.702 1.190 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.323 8.441 0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.451 8.787 2.234 1.00 0.00 H new ATOM 361 N VAL A 29 3.591 3.801 -0.170 1.00 0.00 N ATOM 362 CA VAL A 29 4.145 2.723 -0.967 1.00 0.00 C ATOM 363 C VAL A 29 3.403 2.624 -2.293 1.00 0.00 C ATOM 364 O VAL A 29 2.197 2.377 -2.327 1.00 0.00 O ATOM 365 CB VAL A 29 4.085 1.369 -0.220 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.783 0.285 -1.027 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.719 1.492 1.157 1.00 0.00 C ATOM 0 H VAL A 29 2.692 3.586 0.262 1.00 0.00 H new ATOM 0 HA VAL A 29 5.195 2.950 -1.153 1.00 0.00 H new ATOM 0 HB VAL A 29 3.038 1.091 -0.097 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.732 -0.661 -0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.292 0.178 -1.994 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.827 0.560 -1.179 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.668 0.531 1.668 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.762 1.792 1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.182 2.241 1.739 1.00 0.00 H new TER 377 VAL A 29