USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.135 (180deg=-0.135) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0.644 K(o=0.64,f=0) USER MOD Single : A 16 THR OG1 : rot 92:sc= 1.24 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 100:sc= -0.569 USER MOD Single : A 30 ASN : amide:sc= -0.0278 X(o=-0.028,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.806 -3.943 -3.549 1.00 20.24 N ATOM 2 CA GLY A 1 5.190 -5.130 -3.083 1.00 52.22 C ATOM 3 C GLY A 1 5.475 -5.335 -1.620 1.00 72.13 C ATOM 4 O GLY A 1 5.118 -6.349 -1.048 1.00 55.11 O ATOM 0 H2 GLY A 1 5.598 -3.818 -4.560 1.00 20.24 H new ATOM 0 HA2 GLY A 1 4.114 -5.075 -3.245 1.00 52.22 H new ATOM 0 HA3 GLY A 1 5.555 -5.984 -3.653 1.00 52.22 H new ATOM 8 N LEU A 2 6.096 -4.335 -0.995 1.00 2.00 N ATOM 9 CA LEU A 2 6.476 -4.459 0.407 1.00 70.21 C ATOM 10 C LEU A 2 5.649 -3.490 1.253 1.00 35.04 C ATOM 11 O LEU A 2 5.802 -2.268 1.119 1.00 22.14 O ATOM 12 CB LEU A 2 7.978 -4.164 0.576 1.00 13.30 C ATOM 13 CG LEU A 2 8.587 -4.491 1.944 1.00 22.31 C ATOM 14 CD1 LEU A 2 8.511 -5.984 2.230 1.00 13.44 C ATOM 15 CD2 LEU A 2 10.026 -4.010 2.023 1.00 53.11 C ATOM 0 H LEU A 2 6.342 -3.446 -1.430 1.00 2.00 H new ATOM 0 HA LEU A 2 6.281 -5.478 0.741 1.00 70.21 H new ATOM 0 HB2 LEU A 2 8.524 -4.724 -0.184 1.00 13.30 H new ATOM 0 HB3 LEU A 2 8.143 -3.106 0.372 1.00 13.30 H new ATOM 0 HG LEU A 2 8.006 -3.967 2.703 1.00 22.31 H new ATOM 0 HD11 LEU A 2 8.950 -6.190 3.206 1.00 13.44 H new ATOM 0 HD12 LEU A 2 7.469 -6.303 2.226 1.00 13.44 H new ATOM 0 HD13 LEU A 2 9.060 -6.530 1.463 1.00 13.44 H new ATOM 0 HD21 LEU A 2 10.438 -4.253 3.003 1.00 53.11 H new ATOM 0 HD22 LEU A 2 10.617 -4.501 1.249 1.00 53.11 H new ATOM 0 HD23 LEU A 2 10.058 -2.931 1.874 1.00 53.11 H new ATOM 27 N PRO A 3 4.722 -3.990 2.079 1.00 54.13 N ATOM 28 CA PRO A 3 3.883 -3.140 2.922 1.00 61.44 C ATOM 29 C PRO A 3 4.653 -2.535 4.092 1.00 21.31 C ATOM 30 O PRO A 3 4.623 -3.044 5.222 1.00 43.43 O ATOM 31 CB PRO A 3 2.775 -4.064 3.408 1.00 61.02 C ATOM 32 CG PRO A 3 3.359 -5.437 3.349 1.00 45.23 C ATOM 33 CD PRO A 3 4.402 -5.426 2.255 1.00 52.00 C ATOM 0 HA PRO A 3 3.502 -2.281 2.369 1.00 61.44 H new ATOM 0 HB2 PRO A 3 2.467 -3.810 4.422 1.00 61.02 H new ATOM 0 HB3 PRO A 3 1.890 -3.985 2.776 1.00 61.02 H new ATOM 0 HG2 PRO A 3 3.806 -5.707 4.306 1.00 45.23 H new ATOM 0 HG3 PRO A 3 2.586 -6.176 3.138 1.00 45.23 H new ATOM 0 HD2 PRO A 3 5.284 -6.000 2.539 1.00 52.00 H new ATOM 0 HD3 PRO A 3 4.019 -5.865 1.334 1.00 52.00 H new ATOM 41 N VAL A 4 5.388 -1.496 3.790 1.00 64.34 N ATOM 42 CA VAL A 4 6.211 -0.794 4.766 1.00 41.14 C ATOM 43 C VAL A 4 6.071 0.701 4.572 1.00 31.22 C ATOM 44 O VAL A 4 6.913 1.477 4.977 1.00 52.21 O ATOM 45 CB VAL A 4 7.710 -1.191 4.646 1.00 21.51 C ATOM 46 CG1 VAL A 4 7.931 -2.629 5.089 1.00 20.31 C ATOM 47 CG2 VAL A 4 8.204 -1.001 3.223 1.00 75.52 C ATOM 0 H VAL A 4 5.439 -1.102 2.851 1.00 64.34 H new ATOM 0 HA VAL A 4 5.863 -1.078 5.759 1.00 41.14 H new ATOM 0 HB VAL A 4 8.281 -0.537 5.305 1.00 21.51 H new ATOM 0 HG11 VAL A 4 8.987 -2.880 4.995 1.00 20.31 H new ATOM 0 HG12 VAL A 4 7.622 -2.741 6.128 1.00 20.31 H new ATOM 0 HG13 VAL A 4 7.342 -3.298 4.462 1.00 20.31 H new ATOM 0 HG21 VAL A 4 9.255 -1.285 3.162 1.00 75.52 H new ATOM 0 HG22 VAL A 4 7.619 -1.626 2.548 1.00 75.52 H new ATOM 0 HG23 VAL A 4 8.093 0.045 2.936 1.00 75.52 H new ATOM 57 N CYS A 5 4.978 1.091 3.981 1.00 64.23 N ATOM 58 CA CYS A 5 4.707 2.488 3.702 1.00 22.21 C ATOM 59 C CYS A 5 4.092 3.155 4.884 1.00 74.33 C ATOM 60 O CYS A 5 4.120 4.376 5.018 1.00 51.30 O ATOM 61 CB CYS A 5 3.821 2.604 2.496 1.00 42.24 C ATOM 62 SG CYS A 5 4.594 1.950 0.989 1.00 70.11 S ATOM 0 H CYS A 5 4.242 0.454 3.675 1.00 64.23 H new ATOM 0 HA CYS A 5 5.649 2.994 3.492 1.00 22.21 H new ATOM 0 HB2 CYS A 5 2.890 2.069 2.682 1.00 42.24 H new ATOM 0 HB3 CYS A 5 3.562 3.651 2.341 1.00 42.24 H new ATOM 67 N GLY A 6 3.520 2.353 5.723 1.00 52.43 N ATOM 68 CA GLY A 6 2.938 2.828 6.942 1.00 0.44 C ATOM 69 C GLY A 6 1.583 3.451 6.761 1.00 75.33 C ATOM 70 O GLY A 6 0.970 3.912 7.729 1.00 11.33 O ATOM 0 H GLY A 6 3.442 1.346 5.584 1.00 52.43 H new ATOM 0 HA2 GLY A 6 2.856 1.997 7.643 1.00 0.44 H new ATOM 0 HA3 GLY A 6 3.608 3.560 7.393 1.00 0.44 H new ATOM 74 N GLU A 7 1.110 3.489 5.542 1.00 2.21 N ATOM 75 CA GLU A 7 -0.206 4.027 5.288 1.00 71.54 C ATOM 76 C GLU A 7 -1.068 2.972 4.619 1.00 44.32 C ATOM 77 O GLU A 7 -0.590 1.859 4.315 1.00 53.32 O ATOM 78 CB GLU A 7 -0.165 5.316 4.449 1.00 23.41 C ATOM 79 CG GLU A 7 0.145 5.123 2.981 1.00 3.33 C ATOM 80 CD GLU A 7 0.057 6.417 2.212 1.00 60.33 C ATOM 81 OE1 GLU A 7 1.045 7.164 2.172 1.00 42.33 O ATOM 82 OE2 GLU A 7 -0.998 6.709 1.627 1.00 22.24 O ATOM 0 H GLU A 7 1.608 3.158 4.716 1.00 2.21 H new ATOM 0 HA GLU A 7 -0.644 4.299 6.248 1.00 71.54 H new ATOM 0 HB2 GLU A 7 -1.129 5.818 4.537 1.00 23.41 H new ATOM 0 HB3 GLU A 7 0.583 5.984 4.876 1.00 23.41 H new ATOM 0 HG2 GLU A 7 1.146 4.704 2.873 1.00 3.33 H new ATOM 0 HG3 GLU A 7 -0.551 4.400 2.555 1.00 3.33 H new ATOM 89 N THR A 8 -2.288 3.310 4.373 1.00 2.05 N ATOM 90 CA THR A 8 -3.240 2.410 3.804 1.00 51.02 C ATOM 91 C THR A 8 -3.953 3.054 2.642 1.00 55.23 C ATOM 92 O THR A 8 -4.000 4.266 2.537 1.00 62.04 O ATOM 93 CB THR A 8 -4.259 1.957 4.860 1.00 50.10 C ATOM 94 OG1 THR A 8 -4.602 3.054 5.728 1.00 12.04 O ATOM 95 CG2 THR A 8 -3.748 0.794 5.674 1.00 43.12 C ATOM 0 H THR A 8 -2.662 4.239 4.565 1.00 2.05 H new ATOM 0 HA THR A 8 -2.701 1.535 3.442 1.00 51.02 H new ATOM 0 HB THR A 8 -5.151 1.623 4.329 1.00 50.10 H new ATOM 0 HG1 THR A 8 -5.253 2.752 6.395 1.00 12.04 H new ATOM 0 HG21 THR A 8 -4.500 0.506 6.409 1.00 43.12 H new ATOM 0 HG22 THR A 8 -3.543 -0.049 5.015 1.00 43.12 H new ATOM 0 HG23 THR A 8 -2.831 1.084 6.188 1.00 43.12 H new ATOM 103 N CYS A 9 -4.503 2.257 1.802 1.00 64.03 N ATOM 104 CA CYS A 9 -5.191 2.705 0.651 1.00 33.02 C ATOM 105 C CYS A 9 -6.552 2.042 0.580 1.00 42.14 C ATOM 106 O CYS A 9 -6.698 0.977 0.032 1.00 44.23 O ATOM 107 CB CYS A 9 -4.366 2.379 -0.589 1.00 11.11 C ATOM 108 SG CYS A 9 -3.764 0.645 -0.617 1.00 74.41 S ATOM 0 H CYS A 9 -4.486 1.242 1.901 1.00 64.03 H new ATOM 0 HA CYS A 9 -5.336 3.784 0.702 1.00 33.02 H new ATOM 0 HB2 CYS A 9 -4.969 2.562 -1.478 1.00 11.11 H new ATOM 0 HB3 CYS A 9 -3.512 3.055 -0.638 1.00 11.11 H new ATOM 113 N VAL A 10 -7.539 2.640 1.185 1.00 31.24 N ATOM 114 CA VAL A 10 -8.875 2.067 1.136 1.00 4.55 C ATOM 115 C VAL A 10 -9.498 2.350 -0.232 1.00 64.04 C ATOM 116 O VAL A 10 -10.241 1.536 -0.783 1.00 73.31 O ATOM 117 CB VAL A 10 -9.771 2.584 2.285 1.00 42.43 C ATOM 118 CG1 VAL A 10 -11.185 2.019 2.188 1.00 3.13 C ATOM 119 CG2 VAL A 10 -9.161 2.223 3.629 1.00 42.43 C ATOM 0 H VAL A 10 -7.458 3.510 1.712 1.00 31.24 H new ATOM 0 HA VAL A 10 -8.794 0.989 1.275 1.00 4.55 H new ATOM 0 HB VAL A 10 -9.833 3.669 2.195 1.00 42.43 H new ATOM 0 HG11 VAL A 10 -11.788 2.403 3.011 1.00 3.13 H new ATOM 0 HG12 VAL A 10 -11.632 2.319 1.240 1.00 3.13 H new ATOM 0 HG13 VAL A 10 -11.147 0.931 2.243 1.00 3.13 H new ATOM 0 HG21 VAL A 10 -9.801 2.592 4.430 1.00 42.43 H new ATOM 0 HG22 VAL A 10 -9.070 1.140 3.708 1.00 42.43 H new ATOM 0 HG23 VAL A 10 -8.174 2.678 3.714 1.00 42.43 H new ATOM 129 N GLY A 11 -9.133 3.468 -0.801 1.00 32.24 N ATOM 130 CA GLY A 11 -9.598 3.811 -2.123 1.00 62.12 C ATOM 131 C GLY A 11 -8.657 3.281 -3.186 1.00 20.55 C ATOM 132 O GLY A 11 -9.033 3.124 -4.347 1.00 73.12 O ATOM 0 H GLY A 11 -8.516 4.158 -0.372 1.00 32.24 H new ATOM 0 HA2 GLY A 11 -10.596 3.401 -2.279 1.00 62.12 H new ATOM 0 HA3 GLY A 11 -9.681 4.894 -2.213 1.00 62.12 H new ATOM 136 N GLY A 12 -7.434 2.984 -2.782 1.00 15.53 N ATOM 137 CA GLY A 12 -6.458 2.449 -3.706 1.00 44.03 C ATOM 138 C GLY A 12 -5.452 3.489 -4.136 1.00 55.50 C ATOM 139 O GLY A 12 -4.740 3.315 -5.126 1.00 2.32 O ATOM 0 H GLY A 12 -7.098 3.104 -1.827 1.00 15.53 H new ATOM 0 HA2 GLY A 12 -5.937 1.613 -3.239 1.00 44.03 H new ATOM 0 HA3 GLY A 12 -6.969 2.055 -4.584 1.00 44.03 H new ATOM 143 N THR A 13 -5.384 4.549 -3.394 1.00 11.11 N ATOM 144 CA THR A 13 -4.513 5.632 -3.683 1.00 52.22 C ATOM 145 C THR A 13 -3.606 5.858 -2.490 1.00 22.43 C ATOM 146 O THR A 13 -4.070 6.051 -1.372 1.00 55.22 O ATOM 147 CB THR A 13 -5.331 6.897 -3.934 1.00 41.00 C ATOM 148 OG1 THR A 13 -6.345 6.630 -4.927 1.00 23.23 O ATOM 149 CG2 THR A 13 -4.450 8.041 -4.401 1.00 44.33 C ATOM 0 H THR A 13 -5.946 4.684 -2.554 1.00 11.11 H new ATOM 0 HA THR A 13 -3.922 5.402 -4.570 1.00 52.22 H new ATOM 0 HB THR A 13 -5.799 7.190 -2.994 1.00 41.00 H new ATOM 0 HG1 THR A 13 -6.870 7.442 -5.085 1.00 23.23 H new ATOM 0 HG21 THR A 13 -5.063 8.926 -4.571 1.00 44.33 H new ATOM 0 HG22 THR A 13 -3.702 8.258 -3.639 1.00 44.33 H new ATOM 0 HG23 THR A 13 -3.952 7.761 -5.329 1.00 44.33 H new ATOM 157 N CYS A 14 -2.356 5.782 -2.723 1.00 34.53 N ATOM 158 CA CYS A 14 -1.372 6.004 -1.692 1.00 1.11 C ATOM 159 C CYS A 14 -0.763 7.395 -1.836 1.00 24.41 C ATOM 160 O CYS A 14 -0.650 7.926 -2.957 1.00 62.42 O ATOM 161 CB CYS A 14 -0.304 4.927 -1.759 1.00 11.12 C ATOM 162 SG CYS A 14 -0.986 3.239 -1.649 1.00 10.24 S ATOM 0 H CYS A 14 -1.962 5.563 -3.638 1.00 34.53 H new ATOM 0 HA CYS A 14 -1.853 5.948 -0.716 1.00 1.11 H new ATOM 0 HB2 CYS A 14 0.249 5.029 -2.693 1.00 11.12 H new ATOM 0 HB3 CYS A 14 0.408 5.079 -0.948 1.00 11.12 H new ATOM 167 N ASN A 15 -0.404 7.985 -0.715 1.00 30.42 N ATOM 168 CA ASN A 15 0.153 9.325 -0.667 1.00 10.24 C ATOM 169 C ASN A 15 1.657 9.286 -0.759 1.00 12.52 C ATOM 170 O ASN A 15 2.248 10.037 -1.537 1.00 2.43 O ATOM 171 CB ASN A 15 -0.242 10.044 0.633 1.00 73.11 C ATOM 172 CG ASN A 15 -1.736 10.195 0.819 1.00 50.21 C ATOM 173 OD1 ASN A 15 -2.348 11.167 0.349 1.00 22.10 O ATOM 174 ND2 ASN A 15 -2.335 9.266 1.504 1.00 50.01 N ATOM 0 H ASN A 15 -0.491 7.544 0.201 1.00 30.42 H new ATOM 0 HA ASN A 15 -0.252 9.870 -1.519 1.00 10.24 H new ATOM 0 HB2 ASN A 15 0.166 9.493 1.480 1.00 73.11 H new ATOM 0 HB3 ASN A 15 0.218 11.032 0.644 1.00 73.11 H new ATOM 0 HD21 ASN A 15 -3.340 9.322 1.670 1.00 50.01 H new ATOM 0 HD22 ASN A 15 -1.800 8.481 1.875 1.00 50.01 H new ATOM 181 N THR A 16 2.269 8.444 0.073 1.00 32.44 N ATOM 182 CA THR A 16 3.715 8.262 0.111 1.00 1.13 C ATOM 183 C THR A 16 4.307 7.994 -1.292 1.00 74.15 C ATOM 184 O THR A 16 4.019 6.946 -1.910 1.00 21.42 O ATOM 185 CB THR A 16 4.100 7.115 1.079 1.00 13.12 C ATOM 186 OG1 THR A 16 3.612 7.420 2.400 1.00 11.13 O ATOM 187 CG2 THR A 16 5.608 6.924 1.138 1.00 22.22 C ATOM 0 H THR A 16 1.767 7.864 0.746 1.00 32.44 H new ATOM 0 HA THR A 16 4.142 9.196 0.477 1.00 1.13 H new ATOM 0 HB THR A 16 3.649 6.194 0.710 1.00 13.12 H new ATOM 0 HG1 THR A 16 2.716 7.039 2.514 1.00 11.13 H new ATOM 0 HG21 THR A 16 5.845 6.112 1.826 1.00 22.22 H new ATOM 0 HG22 THR A 16 5.983 6.679 0.144 1.00 22.22 H new ATOM 0 HG23 THR A 16 6.078 7.844 1.487 1.00 22.22 H new ATOM 195 N PRO A 17 5.122 8.947 -1.813 1.00 12.33 N ATOM 196 CA PRO A 17 5.762 8.824 -3.118 1.00 60.40 C ATOM 197 C PRO A 17 6.633 7.583 -3.177 1.00 11.02 C ATOM 198 O PRO A 17 7.604 7.441 -2.405 1.00 73.50 O ATOM 199 CB PRO A 17 6.635 10.083 -3.228 1.00 62.13 C ATOM 200 CG PRO A 17 6.042 11.046 -2.267 1.00 75.44 C ATOM 201 CD PRO A 17 5.475 10.220 -1.155 1.00 11.15 C ATOM 0 HA PRO A 17 5.036 8.735 -3.927 1.00 60.40 H new ATOM 0 HB2 PRO A 17 7.674 9.866 -2.979 1.00 62.13 H new ATOM 0 HB3 PRO A 17 6.627 10.482 -4.242 1.00 62.13 H new ATOM 0 HG2 PRO A 17 6.796 11.739 -1.893 1.00 75.44 H new ATOM 0 HG3 PRO A 17 5.266 11.645 -2.743 1.00 75.44 H new ATOM 0 HD2 PRO A 17 6.201 10.070 -0.356 1.00 11.15 H new ATOM 0 HD3 PRO A 17 4.602 10.695 -0.707 1.00 11.15 H new ATOM 209 N GLY A 18 6.279 6.682 -4.040 1.00 42.43 N ATOM 210 CA GLY A 18 7.019 5.471 -4.159 1.00 53.12 C ATOM 211 C GLY A 18 6.214 4.276 -3.764 1.00 42.14 C ATOM 212 O GLY A 18 6.625 3.136 -4.003 1.00 14.43 O ATOM 0 H GLY A 18 5.482 6.765 -4.671 1.00 42.43 H new ATOM 0 HA2 GLY A 18 7.358 5.354 -5.188 1.00 53.12 H new ATOM 0 HA3 GLY A 18 7.910 5.529 -3.534 1.00 53.12 H new ATOM 216 N CYS A 19 5.075 4.507 -3.176 1.00 4.12 N ATOM 217 CA CYS A 19 4.217 3.418 -2.795 1.00 21.52 C ATOM 218 C CYS A 19 3.055 3.284 -3.736 1.00 4.31 C ATOM 219 O CYS A 19 2.651 4.236 -4.402 1.00 40.12 O ATOM 220 CB CYS A 19 3.701 3.559 -1.385 1.00 32.13 C ATOM 221 SG CYS A 19 4.994 3.604 -0.108 1.00 75.34 S ATOM 0 H CYS A 19 4.718 5.436 -2.950 1.00 4.12 H new ATOM 0 HA CYS A 19 4.830 2.518 -2.846 1.00 21.52 H new ATOM 0 HB2 CYS A 19 3.110 4.473 -1.318 1.00 32.13 H new ATOM 0 HB3 CYS A 19 3.028 2.728 -1.173 1.00 32.13 H new ATOM 226 N THR A 20 2.531 2.126 -3.764 1.00 0.13 N ATOM 227 CA THR A 20 1.432 1.761 -4.591 1.00 22.22 C ATOM 228 C THR A 20 0.497 0.868 -3.799 1.00 5.32 C ATOM 229 O THR A 20 0.915 0.241 -2.829 1.00 30.30 O ATOM 230 CB THR A 20 1.941 1.028 -5.845 1.00 33.00 C ATOM 231 OG1 THR A 20 3.219 0.413 -5.567 1.00 11.35 O ATOM 232 CG2 THR A 20 2.058 1.967 -7.033 1.00 74.22 C ATOM 0 H THR A 20 2.867 1.358 -3.183 1.00 0.13 H new ATOM 0 HA THR A 20 0.895 2.654 -4.910 1.00 22.22 H new ATOM 0 HB THR A 20 1.215 0.258 -6.104 1.00 33.00 H new ATOM 0 HG1 THR A 20 3.538 -0.054 -6.367 1.00 11.35 H new ATOM 0 HG21 THR A 20 2.420 1.414 -7.900 1.00 74.22 H new ATOM 0 HG22 THR A 20 1.080 2.393 -7.257 1.00 74.22 H new ATOM 0 HG23 THR A 20 2.758 2.768 -6.796 1.00 74.22 H new ATOM 240 N CYS A 21 -0.745 0.841 -4.166 1.00 60.42 N ATOM 241 CA CYS A 21 -1.711 0.030 -3.485 1.00 54.10 C ATOM 242 C CYS A 21 -1.782 -1.321 -4.162 1.00 21.55 C ATOM 243 O CYS A 21 -2.535 -1.514 -5.120 1.00 53.22 O ATOM 244 CB CYS A 21 -3.081 0.704 -3.508 1.00 24.20 C ATOM 245 SG CYS A 21 -4.310 -0.060 -2.429 1.00 72.54 S ATOM 0 H CYS A 21 -1.121 1.380 -4.946 1.00 60.42 H new ATOM 0 HA CYS A 21 -1.411 -0.097 -2.445 1.00 54.10 H new ATOM 0 HB2 CYS A 21 -2.963 1.749 -3.220 1.00 24.20 H new ATOM 0 HB3 CYS A 21 -3.459 0.696 -4.530 1.00 24.20 H new ATOM 250 N SER A 22 -0.939 -2.215 -3.744 1.00 15.53 N ATOM 251 CA SER A 22 -0.916 -3.528 -4.322 1.00 12.13 C ATOM 252 C SER A 22 -1.729 -4.485 -3.457 1.00 61.43 C ATOM 253 O SER A 22 -2.730 -5.045 -3.913 1.00 14.50 O ATOM 254 CB SER A 22 0.523 -4.012 -4.500 1.00 73.13 C ATOM 255 OG SER A 22 0.595 -5.157 -5.321 1.00 14.33 O ATOM 0 H SER A 22 -0.255 -2.061 -3.003 1.00 15.53 H new ATOM 0 HA SER A 22 -1.371 -3.494 -5.312 1.00 12.13 H new ATOM 0 HB2 SER A 22 1.123 -3.214 -4.937 1.00 73.13 H new ATOM 0 HB3 SER A 22 0.954 -4.237 -3.524 1.00 73.13 H new ATOM 0 HG SER A 22 1.530 -5.435 -5.413 1.00 14.33 H new ATOM 261 N TRP A 23 -1.339 -4.644 -2.205 1.00 41.42 N ATOM 262 CA TRP A 23 -2.058 -5.523 -1.316 1.00 40.25 C ATOM 263 C TRP A 23 -3.106 -4.716 -0.579 1.00 3.24 C ATOM 264 O TRP A 23 -2.908 -4.301 0.560 1.00 4.43 O ATOM 265 CB TRP A 23 -1.108 -6.245 -0.342 1.00 0.50 C ATOM 266 CG TRP A 23 -1.771 -7.299 0.512 1.00 52.24 C ATOM 267 CD1 TRP A 23 -2.263 -7.150 1.780 1.00 10.05 C ATOM 268 CD2 TRP A 23 -2.014 -8.665 0.151 1.00 62.12 C ATOM 269 NE1 TRP A 23 -2.779 -8.343 2.231 1.00 25.13 N ATOM 270 CE2 TRP A 23 -2.639 -9.287 1.248 1.00 72.20 C ATOM 271 CE3 TRP A 23 -1.758 -9.422 -0.995 1.00 0.01 C ATOM 272 CZ2 TRP A 23 -3.010 -10.626 1.231 1.00 53.13 C ATOM 273 CZ3 TRP A 23 -2.128 -10.752 -1.011 1.00 34.23 C ATOM 274 CH2 TRP A 23 -2.748 -11.340 0.096 1.00 51.22 C ATOM 0 H TRP A 23 -0.534 -4.177 -1.788 1.00 41.42 H new ATOM 0 HA TRP A 23 -2.548 -6.303 -1.898 1.00 40.25 H new ATOM 0 HB2 TRP A 23 -0.306 -6.711 -0.915 1.00 0.50 H new ATOM 0 HB3 TRP A 23 -0.645 -5.505 0.311 1.00 0.50 H new ATOM 0 HD1 TRP A 23 -2.248 -6.230 2.345 1.00 10.05 H new ATOM 0 HE1 TRP A 23 -3.198 -8.499 3.148 1.00 25.13 H new ATOM 0 HE3 TRP A 23 -1.279 -8.975 -1.853 1.00 0.01 H new ATOM 0 HZ2 TRP A 23 -3.488 -11.085 2.084 1.00 53.13 H new ATOM 0 HZ3 TRP A 23 -1.936 -11.347 -1.891 1.00 34.23 H new ATOM 0 HH2 TRP A 23 -3.026 -12.383 0.053 1.00 51.22 H new ATOM 285 N TRP A 24 -4.182 -4.440 -1.279 1.00 35.23 N ATOM 286 CA TRP A 24 -5.282 -3.630 -0.779 1.00 22.25 C ATOM 287 C TRP A 24 -5.819 -4.206 0.555 1.00 32.12 C ATOM 288 O TRP A 24 -5.904 -5.436 0.717 1.00 34.11 O ATOM 289 CB TRP A 24 -6.386 -3.565 -1.854 1.00 64.55 C ATOM 290 CG TRP A 24 -7.521 -2.651 -1.521 1.00 31.31 C ATOM 291 CD1 TRP A 24 -7.585 -1.312 -1.754 1.00 11.03 C ATOM 292 CD2 TRP A 24 -8.755 -3.008 -0.893 1.00 35.44 C ATOM 293 NE1 TRP A 24 -8.787 -0.815 -1.296 1.00 74.14 N ATOM 294 CE2 TRP A 24 -9.517 -1.836 -0.765 1.00 11.52 C ATOM 295 CE3 TRP A 24 -9.284 -4.206 -0.421 1.00 41.41 C ATOM 296 CZ2 TRP A 24 -10.778 -1.827 -0.187 1.00 50.12 C ATOM 297 CZ3 TRP A 24 -10.532 -4.196 0.152 1.00 65.41 C ATOM 298 CH2 TRP A 24 -11.267 -3.014 0.265 1.00 71.11 C ATOM 0 H TRP A 24 -4.325 -4.776 -2.231 1.00 35.23 H new ATOM 0 HA TRP A 24 -4.932 -2.618 -0.574 1.00 22.25 H new ATOM 0 HB2 TRP A 24 -5.941 -3.243 -2.795 1.00 64.55 H new ATOM 0 HB3 TRP A 24 -6.779 -4.569 -2.014 1.00 64.55 H new ATOM 0 HD1 TRP A 24 -6.811 -0.726 -2.227 1.00 11.03 H new ATOM 0 HE1 TRP A 24 -9.082 0.160 -1.347 1.00 74.14 H new ATOM 0 HE3 TRP A 24 -8.724 -5.126 -0.504 1.00 41.41 H new ATOM 0 HZ2 TRP A 24 -11.349 -0.914 -0.099 1.00 50.12 H new ATOM 0 HZ3 TRP A 24 -10.953 -5.119 0.522 1.00 65.41 H new ATOM 0 HH2 TRP A 24 -12.245 -3.042 0.721 1.00 71.11 H new ATOM 309 N PRO A 25 -6.157 -3.349 1.546 1.00 43.44 N ATOM 310 CA PRO A 25 -6.080 -1.894 1.448 1.00 50.44 C ATOM 311 C PRO A 25 -4.802 -1.329 2.078 1.00 61.22 C ATOM 312 O PRO A 25 -4.816 -0.258 2.668 1.00 64.10 O ATOM 313 CB PRO A 25 -7.302 -1.470 2.275 1.00 62.12 C ATOM 314 CG PRO A 25 -7.477 -2.545 3.308 1.00 31.21 C ATOM 315 CD PRO A 25 -6.665 -3.742 2.858 1.00 43.20 C ATOM 0 HA PRO A 25 -6.065 -1.538 0.418 1.00 50.44 H new ATOM 0 HB2 PRO A 25 -7.142 -0.498 2.742 1.00 62.12 H new ATOM 0 HB3 PRO A 25 -8.189 -1.380 1.648 1.00 62.12 H new ATOM 0 HG2 PRO A 25 -7.140 -2.198 4.285 1.00 31.21 H new ATOM 0 HG3 PRO A 25 -8.529 -2.811 3.410 1.00 31.21 H new ATOM 0 HD2 PRO A 25 -5.853 -3.958 3.552 1.00 43.20 H new ATOM 0 HD3 PRO A 25 -7.279 -4.641 2.796 1.00 43.20 H new ATOM 323 N VAL A 26 -3.715 -2.026 1.935 1.00 43.34 N ATOM 324 CA VAL A 26 -2.453 -1.594 2.483 1.00 51.01 C ATOM 325 C VAL A 26 -1.542 -1.178 1.335 1.00 50.54 C ATOM 326 O VAL A 26 -1.549 -1.802 0.269 1.00 22.23 O ATOM 327 CB VAL A 26 -1.774 -2.739 3.300 1.00 3.22 C ATOM 328 CG1 VAL A 26 -0.468 -2.274 3.931 1.00 74.45 C ATOM 329 CG2 VAL A 26 -2.716 -3.278 4.371 1.00 44.54 C ATOM 0 H VAL A 26 -3.672 -2.914 1.434 1.00 43.34 H new ATOM 0 HA VAL A 26 -2.627 -0.755 3.157 1.00 51.01 H new ATOM 0 HB VAL A 26 -1.545 -3.544 2.602 1.00 3.22 H new ATOM 0 HG11 VAL A 26 -0.022 -3.095 4.492 1.00 74.45 H new ATOM 0 HG12 VAL A 26 0.220 -1.953 3.149 1.00 74.45 H new ATOM 0 HG13 VAL A 26 -0.666 -1.440 4.604 1.00 74.45 H new ATOM 0 HG21 VAL A 26 -2.219 -4.074 4.925 1.00 44.54 H new ATOM 0 HG22 VAL A 26 -2.987 -2.474 5.055 1.00 44.54 H new ATOM 0 HG23 VAL A 26 -3.616 -3.672 3.899 1.00 44.54 H new ATOM 339 N CYS A 27 -0.763 -0.142 1.526 1.00 31.15 N ATOM 340 CA CYS A 27 0.121 0.261 0.496 1.00 23.11 C ATOM 341 C CYS A 27 1.405 -0.479 0.631 1.00 53.25 C ATOM 342 O CYS A 27 1.835 -0.855 1.734 1.00 20.11 O ATOM 343 CB CYS A 27 0.420 1.733 0.535 1.00 3.31 C ATOM 344 SG CYS A 27 -1.011 2.827 0.340 1.00 44.23 S ATOM 0 H CYS A 27 -0.733 0.421 2.376 1.00 31.15 H new ATOM 0 HA CYS A 27 -0.370 0.039 -0.451 1.00 23.11 H new ATOM 0 HB2 CYS A 27 0.904 1.962 1.485 1.00 3.31 H new ATOM 0 HB3 CYS A 27 1.139 1.961 -0.252 1.00 3.31 H new ATOM 349 N THR A 28 1.997 -0.666 -0.459 1.00 41.45 N ATOM 350 CA THR A 28 3.188 -1.393 -0.596 1.00 31.41 C ATOM 351 C THR A 28 4.187 -0.576 -1.356 1.00 3.12 C ATOM 352 O THR A 28 3.819 0.382 -2.032 1.00 43.10 O ATOM 353 CB THR A 28 2.908 -2.713 -1.310 1.00 55.30 C ATOM 354 OG1 THR A 28 1.969 -2.495 -2.363 1.00 54.25 O ATOM 355 CG2 THR A 28 2.363 -3.726 -0.352 1.00 34.44 C ATOM 0 H THR A 28 1.649 -0.296 -1.344 1.00 41.45 H new ATOM 0 HA THR A 28 3.599 -1.617 0.389 1.00 31.41 H new ATOM 0 HB THR A 28 3.843 -3.093 -1.723 1.00 55.30 H new ATOM 0 HG1 THR A 28 2.444 -2.433 -3.218 1.00 54.25 H new ATOM 0 HG21 THR A 28 2.170 -4.660 -0.880 1.00 34.44 H new ATOM 0 HG22 THR A 28 3.088 -3.902 0.443 1.00 34.44 H new ATOM 0 HG23 THR A 28 1.434 -3.355 0.080 1.00 34.44 H new ATOM 363 N ARG A 29 5.429 -0.926 -1.237 1.00 40.53 N ATOM 364 CA ARG A 29 6.457 -0.172 -1.874 1.00 61.15 C ATOM 365 C ARG A 29 6.693 -0.697 -3.286 1.00 25.51 C ATOM 366 O ARG A 29 6.408 -0.038 -4.276 1.00 13.42 O ATOM 367 CB ARG A 29 7.746 -0.272 -1.067 1.00 72.45 C ATOM 368 CG ARG A 29 8.672 0.874 -1.320 1.00 72.34 C ATOM 369 CD ARG A 29 8.248 2.046 -0.473 1.00 32.21 C ATOM 370 NE ARG A 29 8.717 1.879 0.913 1.00 3.15 N ATOM 371 CZ ARG A 29 8.585 2.766 1.908 1.00 70.42 C ATOM 372 NH1 ARG A 29 7.931 3.907 1.718 1.00 31.14 N ATOM 373 NH2 ARG A 29 9.133 2.503 3.089 1.00 65.12 N ATOM 0 H ARG A 29 5.754 -1.732 -0.703 1.00 40.53 H new ATOM 0 HA ARG A 29 6.147 0.871 -1.930 1.00 61.15 H new ATOM 0 HB2 ARG A 29 7.504 -0.311 -0.005 1.00 72.45 H new ATOM 0 HB3 ARG A 29 8.253 -1.205 -1.313 1.00 72.45 H new ATOM 0 HG2 ARG A 29 9.697 0.589 -1.082 1.00 72.34 H new ATOM 0 HG3 ARG A 29 8.654 1.146 -2.375 1.00 72.34 H new ATOM 0 HD2 ARG A 29 8.651 2.969 -0.891 1.00 32.21 H new ATOM 0 HD3 ARG A 29 7.162 2.138 -0.487 1.00 32.21 H new ATOM 0 HE ARG A 29 9.188 1.003 1.137 1.00 3.15 H new ATOM 0 HH11 ARG A 29 7.523 4.115 0.807 1.00 31.14 H new ATOM 0 HH12 ARG A 29 7.837 4.575 2.483 1.00 31.14 H new ATOM 0 HH21 ARG A 29 9.647 1.634 3.230 1.00 65.12 H new ATOM 0 HH22 ARG A 29 9.040 3.170 3.855 1.00 65.12 H new ATOM 387 N ASN A 30 7.206 -1.884 -3.344 1.00 3.10 N ATOM 388 CA ASN A 30 7.489 -2.595 -4.534 1.00 21.32 C ATOM 389 C ASN A 30 6.917 -3.960 -4.307 1.00 51.14 C ATOM 390 O ASN A 30 7.399 -4.972 -4.802 1.00 35.55 O ATOM 391 CB ASN A 30 9.006 -2.656 -4.702 1.00 32.00 C ATOM 392 CG ASN A 30 9.741 -3.191 -3.472 1.00 54.35 C ATOM 393 OD1 ASN A 30 10.077 -2.433 -2.558 1.00 24.13 O ATOM 394 ND2 ASN A 30 9.990 -4.472 -3.435 1.00 55.54 N ATOM 0 H ASN A 30 7.451 -2.409 -2.505 1.00 3.10 H new ATOM 0 HA ASN A 30 7.071 -2.139 -5.431 1.00 21.32 H new ATOM 0 HB2 ASN A 30 9.242 -3.287 -5.558 1.00 32.00 H new ATOM 0 HB3 ASN A 30 9.378 -1.657 -4.930 1.00 32.00 H new ATOM 0 HD21 ASN A 30 10.476 -4.874 -2.633 1.00 55.54 H new ATOM 0 HD22 ASN A 30 9.698 -5.071 -4.208 1.00 55.54 H new