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 Set 1.1: A 20 THR OG1 : rot -78:sc= 0.619 USER MOD Set 1.2: A 28 THR OG1 : rot 11:sc= 0.661 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.166 (180deg=-0.166) 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= 0.842 K(o=0.84,f=0) USER MOD Single : A 16 THR OG1 : rot 85:sc= 1.27 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0395 K(o=-0.04,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.504 -3.788 -3.131 1.00 24.53 N ATOM 2 CA GLY A 1 4.926 -4.985 -2.645 1.00 10.51 C ATOM 3 C GLY A 1 5.427 -5.261 -1.253 1.00 74.32 C ATOM 4 O GLY A 1 5.310 -6.357 -0.747 1.00 43.11 O ATOM 0 H2 GLY A 1 5.156 -3.600 -4.093 1.00 24.53 H new ATOM 0 HA2 GLY A 1 3.839 -4.900 -2.641 1.00 10.51 H new ATOM 0 HA3 GLY A 1 5.178 -5.816 -3.304 1.00 10.51 H new ATOM 8 N LEU A 2 5.983 -4.233 -0.634 1.00 75.13 N ATOM 9 CA LEU A 2 6.547 -4.357 0.703 1.00 65.03 C ATOM 10 C LEU A 2 5.837 -3.380 1.652 1.00 72.23 C ATOM 11 O LEU A 2 5.936 -2.165 1.469 1.00 13.33 O ATOM 12 CB LEU A 2 8.041 -4.032 0.637 1.00 3.43 C ATOM 13 CG LEU A 2 8.859 -4.265 1.905 1.00 34.45 C ATOM 14 CD1 LEU A 2 8.859 -5.737 2.294 1.00 51.52 C ATOM 15 CD2 LEU A 2 10.275 -3.769 1.708 1.00 42.55 C ATOM 0 H LEU A 2 6.057 -3.299 -1.037 1.00 75.13 H new ATOM 0 HA LEU A 2 6.409 -5.372 1.076 1.00 65.03 H new ATOM 0 HB2 LEU A 2 8.482 -4.626 -0.164 1.00 3.43 H new ATOM 0 HB3 LEU A 2 8.147 -2.985 0.353 1.00 3.43 H new ATOM 0 HG LEU A 2 8.398 -3.704 2.718 1.00 34.45 H new ATOM 0 HD11 LEU A 2 9.449 -5.874 3.200 1.00 51.52 H new ATOM 0 HD12 LEU A 2 7.835 -6.066 2.474 1.00 51.52 H new ATOM 0 HD13 LEU A 2 9.293 -6.327 1.486 1.00 51.52 H new ATOM 0 HD21 LEU A 2 10.850 -3.940 2.618 1.00 42.55 H new ATOM 0 HD22 LEU A 2 10.737 -4.307 0.880 1.00 42.55 H new ATOM 0 HD23 LEU A 2 10.259 -2.702 1.484 1.00 42.55 H new ATOM 27 N PRO A 3 5.077 -3.869 2.626 1.00 13.43 N ATOM 28 CA PRO A 3 4.356 -3.009 3.559 1.00 13.45 C ATOM 29 C PRO A 3 5.280 -2.305 4.561 1.00 74.14 C ATOM 30 O PRO A 3 5.517 -2.781 5.675 1.00 12.23 O ATOM 31 CB PRO A 3 3.381 -3.941 4.263 1.00 43.10 C ATOM 32 CG PRO A 3 4.005 -5.295 4.161 1.00 22.34 C ATOM 33 CD PRO A 3 4.847 -5.299 2.910 1.00 13.11 C ATOM 0 HA PRO A 3 3.856 -2.194 3.036 1.00 13.45 H new ATOM 0 HB2 PRO A 3 3.236 -3.650 5.303 1.00 43.10 H new ATOM 0 HB3 PRO A 3 2.401 -3.920 3.787 1.00 43.10 H new ATOM 0 HG2 PRO A 3 4.617 -5.505 5.038 1.00 22.34 H new ATOM 0 HG3 PRO A 3 3.240 -6.070 4.113 1.00 22.34 H new ATOM 0 HD2 PRO A 3 5.786 -5.831 3.063 1.00 13.11 H new ATOM 0 HD3 PRO A 3 4.333 -5.792 2.085 1.00 13.11 H new ATOM 41 N VAL A 4 5.870 -1.222 4.106 1.00 75.14 N ATOM 42 CA VAL A 4 6.748 -0.392 4.929 1.00 14.11 C ATOM 43 C VAL A 4 6.389 1.077 4.763 1.00 43.42 C ATOM 44 O VAL A 4 7.148 1.977 5.150 1.00 40.11 O ATOM 45 CB VAL A 4 8.255 -0.600 4.587 1.00 11.10 C ATOM 46 CG1 VAL A 4 8.724 -1.988 4.993 1.00 32.45 C ATOM 47 CG2 VAL A 4 8.514 -0.367 3.102 1.00 52.23 C ATOM 0 H VAL A 4 5.759 -0.883 3.150 1.00 75.14 H new ATOM 0 HA VAL A 4 6.597 -0.699 5.964 1.00 14.11 H new ATOM 0 HB VAL A 4 8.826 0.133 5.157 1.00 11.10 H new ATOM 0 HG11 VAL A 4 9.778 -2.104 4.742 1.00 32.45 H new ATOM 0 HG12 VAL A 4 8.590 -2.118 6.067 1.00 32.45 H new ATOM 0 HG13 VAL A 4 8.140 -2.739 4.461 1.00 32.45 H new ATOM 0 HG21 VAL A 4 9.572 -0.518 2.889 1.00 52.23 H new ATOM 0 HG22 VAL A 4 7.922 -1.069 2.515 1.00 52.23 H new ATOM 0 HG23 VAL A 4 8.233 0.653 2.839 1.00 52.23 H new ATOM 57 N CYS A 5 5.225 1.319 4.216 1.00 24.13 N ATOM 58 CA CYS A 5 4.766 2.666 3.970 1.00 1.21 C ATOM 59 C CYS A 5 4.033 3.209 5.156 1.00 14.23 C ATOM 60 O CYS A 5 3.978 4.427 5.380 1.00 50.52 O ATOM 61 CB CYS A 5 3.917 2.730 2.719 1.00 34.44 C ATOM 62 SG CYS A 5 4.818 2.228 1.220 1.00 41.32 S ATOM 0 H CYS A 5 4.569 0.592 3.929 1.00 24.13 H new ATOM 0 HA CYS A 5 5.641 3.296 3.807 1.00 1.21 H new ATOM 0 HB2 CYS A 5 3.046 2.087 2.845 1.00 34.44 H new ATOM 0 HB3 CYS A 5 3.547 3.747 2.590 1.00 34.44 H new ATOM 67 N GLY A 6 3.470 2.312 5.908 1.00 62.22 N ATOM 68 CA GLY A 6 2.782 2.657 7.110 1.00 53.34 C ATOM 69 C GLY A 6 1.419 3.227 6.861 1.00 62.01 C ATOM 70 O GLY A 6 0.758 3.702 7.782 1.00 74.33 O ATOM 0 H GLY A 6 3.477 1.313 5.701 1.00 62.22 H new ATOM 0 HA2 GLY A 6 2.690 1.770 7.737 1.00 53.34 H new ATOM 0 HA3 GLY A 6 3.376 3.381 7.667 1.00 53.34 H new ATOM 74 N GLU A 7 1.000 3.218 5.629 1.00 11.41 N ATOM 75 CA GLU A 7 -0.310 3.737 5.327 1.00 42.24 C ATOM 76 C GLU A 7 -1.199 2.677 4.695 1.00 51.24 C ATOM 77 O GLU A 7 -0.752 1.571 4.344 1.00 72.22 O ATOM 78 CB GLU A 7 -0.251 4.973 4.427 1.00 42.12 C ATOM 79 CG GLU A 7 0.082 4.673 2.989 1.00 43.33 C ATOM 80 CD GLU A 7 0.089 5.897 2.114 1.00 51.33 C ATOM 81 OE1 GLU A 7 -0.993 6.451 1.818 1.00 55.21 O ATOM 82 OE2 GLU A 7 1.156 6.330 1.704 1.00 63.22 O ATOM 0 H GLU A 7 1.529 2.867 4.831 1.00 11.41 H new ATOM 0 HA GLU A 7 -0.746 4.036 6.280 1.00 42.24 H new ATOM 0 HB2 GLU A 7 -1.213 5.484 4.467 1.00 42.12 H new ATOM 0 HB3 GLU A 7 0.493 5.663 4.824 1.00 42.12 H new ATOM 0 HG2 GLU A 7 1.060 4.195 2.942 1.00 43.33 H new ATOM 0 HG3 GLU A 7 -0.641 3.958 2.597 1.00 43.33 H new ATOM 89 N THR A 8 -2.421 3.050 4.516 1.00 71.30 N ATOM 90 CA THR A 8 -3.436 2.223 3.945 1.00 61.12 C ATOM 91 C THR A 8 -4.063 2.921 2.746 1.00 71.42 C ATOM 92 O THR A 8 -4.078 4.165 2.669 1.00 32.02 O ATOM 93 CB THR A 8 -4.521 1.894 4.992 1.00 42.32 C ATOM 94 OG1 THR A 8 -4.751 3.042 5.831 1.00 65.50 O ATOM 95 CG2 THR A 8 -4.140 0.686 5.838 1.00 52.33 C ATOM 0 H THR A 8 -2.756 3.978 4.774 1.00 71.30 H new ATOM 0 HA THR A 8 -2.978 1.290 3.616 1.00 61.12 H new ATOM 0 HB THR A 8 -5.439 1.643 4.461 1.00 42.32 H new ATOM 0 HG1 THR A 8 -5.442 2.830 6.493 1.00 65.50 H new ATOM 0 HG21 THR A 8 -4.929 0.486 6.563 1.00 52.33 H new ATOM 0 HG22 THR A 8 -4.011 -0.183 5.193 1.00 52.33 H new ATOM 0 HG23 THR A 8 -3.207 0.890 6.364 1.00 52.33 H new ATOM 103 N CYS A 9 -4.577 2.146 1.848 1.00 53.02 N ATOM 104 CA CYS A 9 -5.189 2.623 0.654 1.00 64.23 C ATOM 105 C CYS A 9 -6.614 2.116 0.552 1.00 10.00 C ATOM 106 O CYS A 9 -6.862 1.091 -0.024 1.00 34.43 O ATOM 107 CB CYS A 9 -4.379 2.170 -0.567 1.00 51.20 C ATOM 108 SG CYS A 9 -3.906 0.397 -0.511 1.00 21.55 S ATOM 0 H CYS A 9 -4.582 1.129 1.929 1.00 53.02 H new ATOM 0 HA CYS A 9 -5.209 3.712 0.682 1.00 64.23 H new ATOM 0 HB2 CYS A 9 -4.962 2.355 -1.469 1.00 51.20 H new ATOM 0 HB3 CYS A 9 -3.477 2.777 -0.641 1.00 51.20 H new ATOM 113 N VAL A 10 -7.545 2.803 1.163 1.00 33.03 N ATOM 114 CA VAL A 10 -8.936 2.393 1.065 1.00 53.31 C ATOM 115 C VAL A 10 -9.507 2.893 -0.268 1.00 73.34 C ATOM 116 O VAL A 10 -10.459 2.331 -0.823 1.00 70.14 O ATOM 117 CB VAL A 10 -9.781 2.902 2.260 1.00 3.44 C ATOM 118 CG1 VAL A 10 -11.205 2.361 2.201 1.00 73.00 C ATOM 119 CG2 VAL A 10 -9.129 2.510 3.576 1.00 14.50 C ATOM 0 H VAL A 10 -7.377 3.636 1.727 1.00 33.03 H new ATOM 0 HA VAL A 10 -8.982 1.305 1.100 1.00 53.31 H new ATOM 0 HB VAL A 10 -9.827 3.989 2.195 1.00 3.44 H new ATOM 0 HG11 VAL A 10 -11.772 2.736 3.053 1.00 73.00 H new ATOM 0 HG12 VAL A 10 -11.680 2.688 1.276 1.00 73.00 H new ATOM 0 HG13 VAL A 10 -11.182 1.272 2.232 1.00 73.00 H new ATOM 0 HG21 VAL A 10 -9.735 2.875 4.405 1.00 14.50 H new ATOM 0 HG22 VAL A 10 -9.051 1.424 3.634 1.00 14.50 H new ATOM 0 HG23 VAL A 10 -8.133 2.949 3.634 1.00 14.50 H new ATOM 129 N GLY A 11 -8.894 3.926 -0.787 1.00 55.23 N ATOM 130 CA GLY A 11 -9.269 4.461 -2.073 1.00 31.44 C ATOM 131 C GLY A 11 -8.485 3.796 -3.172 1.00 53.25 C ATOM 132 O GLY A 11 -8.811 3.922 -4.345 1.00 42.24 O ATOM 0 H GLY A 11 -8.124 4.419 -0.334 1.00 55.23 H new ATOM 0 HA2 GLY A 11 -10.336 4.311 -2.238 1.00 31.44 H new ATOM 0 HA3 GLY A 11 -9.091 5.536 -2.091 1.00 31.44 H new ATOM 136 N GLY A 12 -7.434 3.086 -2.786 1.00 73.03 N ATOM 137 CA GLY A 12 -6.643 2.365 -3.752 1.00 74.05 C ATOM 138 C GLY A 12 -5.486 3.179 -4.254 1.00 65.12 C ATOM 139 O GLY A 12 -4.907 2.879 -5.299 1.00 1.44 O ATOM 0 H GLY A 12 -7.118 2.999 -1.820 1.00 73.03 H new ATOM 0 HA2 GLY A 12 -6.270 1.445 -3.301 1.00 74.05 H new ATOM 0 HA3 GLY A 12 -7.274 2.075 -4.592 1.00 74.05 H new ATOM 143 N THR A 13 -5.156 4.213 -3.532 1.00 13.25 N ATOM 144 CA THR A 13 -4.074 5.064 -3.876 1.00 13.50 C ATOM 145 C THR A 13 -3.329 5.424 -2.609 1.00 73.53 C ATOM 146 O THR A 13 -3.936 5.777 -1.601 1.00 73.34 O ATOM 147 CB THR A 13 -4.580 6.348 -4.538 1.00 44.24 C ATOM 148 OG1 THR A 13 -5.537 6.020 -5.560 1.00 43.51 O ATOM 149 CG2 THR A 13 -3.428 7.105 -5.170 1.00 12.33 C ATOM 0 H THR A 13 -5.644 4.484 -2.678 1.00 13.25 H new ATOM 0 HA THR A 13 -3.422 4.546 -4.579 1.00 13.50 H new ATOM 0 HB THR A 13 -5.046 6.971 -3.775 1.00 44.24 H new ATOM 0 HG1 THR A 13 -5.861 6.843 -5.981 1.00 43.51 H new ATOM 0 HG21 THR A 13 -3.804 8.016 -5.637 1.00 12.33 H new ATOM 0 HG22 THR A 13 -2.699 7.365 -4.403 1.00 12.33 H new ATOM 0 HG23 THR A 13 -2.953 6.480 -5.926 1.00 12.33 H new ATOM 157 N CYS A 14 -2.062 5.284 -2.650 1.00 20.00 N ATOM 158 CA CYS A 14 -1.221 5.607 -1.533 1.00 50.43 C ATOM 159 C CYS A 14 -0.679 7.009 -1.698 1.00 4.31 C ATOM 160 O CYS A 14 -0.622 7.539 -2.816 1.00 11.02 O ATOM 161 CB CYS A 14 -0.100 4.599 -1.437 1.00 72.41 C ATOM 162 SG CYS A 14 -0.709 2.888 -1.394 1.00 64.14 S ATOM 0 H CYS A 14 -1.557 4.938 -3.466 1.00 20.00 H new ATOM 0 HA CYS A 14 -1.798 5.568 -0.609 1.00 50.43 H new ATOM 0 HB2 CYS A 14 0.570 4.722 -2.288 1.00 72.41 H new ATOM 0 HB3 CYS A 14 0.486 4.796 -0.539 1.00 72.41 H new ATOM 167 N ASN A 15 -0.309 7.609 -0.616 1.00 41.13 N ATOM 168 CA ASN A 15 0.161 8.973 -0.613 1.00 21.54 C ATOM 169 C ASN A 15 1.664 9.025 -0.703 1.00 3.44 C ATOM 170 O ASN A 15 2.208 9.749 -1.546 1.00 75.22 O ATOM 171 CB ASN A 15 -0.332 9.688 0.642 1.00 2.40 C ATOM 172 CG ASN A 15 -1.838 9.835 0.670 1.00 43.21 C ATOM 173 OD1 ASN A 15 -2.385 10.857 0.258 1.00 44.14 O ATOM 174 ND2 ASN A 15 -2.523 8.817 1.119 1.00 5.32 N ATOM 0 H ASN A 15 -0.321 7.171 0.305 1.00 41.13 H new ATOM 0 HA ASN A 15 -0.241 9.483 -1.489 1.00 21.54 H new ATOM 0 HB2 ASN A 15 -0.008 9.134 1.523 1.00 2.40 H new ATOM 0 HB3 ASN A 15 0.128 10.675 0.699 1.00 2.40 H new ATOM 0 HD21 ASN A 15 -3.542 8.855 1.135 1.00 5.32 H new ATOM 0 HD22 ASN A 15 -2.039 7.984 1.454 1.00 5.32 H new ATOM 181 N THR A 16 2.322 8.255 0.149 1.00 14.33 N ATOM 182 CA THR A 16 3.772 8.174 0.216 1.00 52.25 C ATOM 183 C THR A 16 4.382 7.902 -1.181 1.00 21.44 C ATOM 184 O THR A 16 4.075 6.870 -1.809 1.00 11.23 O ATOM 185 CB THR A 16 4.201 7.058 1.196 1.00 11.13 C ATOM 186 OG1 THR A 16 3.461 7.184 2.423 1.00 22.14 O ATOM 187 CG2 THR A 16 5.687 7.152 1.509 1.00 11.13 C ATOM 0 H THR A 16 1.852 7.656 0.828 1.00 14.33 H new ATOM 0 HA THR A 16 4.144 9.134 0.574 1.00 52.25 H new ATOM 0 HB THR A 16 3.997 6.096 0.727 1.00 11.13 H new ATOM 0 HG1 THR A 16 2.599 6.726 2.334 1.00 22.14 H new ATOM 0 HG21 THR A 16 5.964 6.356 2.200 1.00 11.13 H new ATOM 0 HG22 THR A 16 6.260 7.048 0.588 1.00 11.13 H new ATOM 0 HG23 THR A 16 5.903 8.119 1.964 1.00 11.13 H new ATOM 195 N PRO A 17 5.217 8.835 -1.697 1.00 60.44 N ATOM 196 CA PRO A 17 5.872 8.679 -2.999 1.00 33.02 C ATOM 197 C PRO A 17 6.690 7.399 -3.034 1.00 52.41 C ATOM 198 O PRO A 17 7.597 7.210 -2.222 1.00 1.04 O ATOM 199 CB PRO A 17 6.797 9.898 -3.089 1.00 41.21 C ATOM 200 CG PRO A 17 6.196 10.899 -2.171 1.00 25.22 C ATOM 201 CD PRO A 17 5.581 10.113 -1.053 1.00 52.34 C ATOM 0 HA PRO A 17 5.162 8.618 -3.823 1.00 33.02 H new ATOM 0 HB2 PRO A 17 7.814 9.646 -2.788 1.00 41.21 H new ATOM 0 HB3 PRO A 17 6.851 10.279 -4.109 1.00 41.21 H new ATOM 0 HG2 PRO A 17 6.952 11.588 -1.794 1.00 25.22 H new ATOM 0 HG3 PRO A 17 5.446 11.500 -2.685 1.00 25.22 H new ATOM 0 HD2 PRO A 17 6.283 9.964 -0.232 1.00 52.34 H new ATOM 0 HD3 PRO A 17 4.708 10.618 -0.639 1.00 52.34 H new ATOM 209 N GLY A 18 6.332 6.518 -3.912 1.00 44.23 N ATOM 210 CA GLY A 18 7.013 5.268 -4.018 1.00 22.43 C ATOM 211 C GLY A 18 6.173 4.122 -3.510 1.00 41.12 C ATOM 212 O GLY A 18 6.601 2.978 -3.543 1.00 25.20 O ATOM 0 H GLY A 18 5.564 6.643 -4.572 1.00 44.23 H new ATOM 0 HA2 GLY A 18 7.280 5.088 -5.059 1.00 22.43 H new ATOM 0 HA3 GLY A 18 7.944 5.313 -3.453 1.00 22.43 H new ATOM 216 N CYS A 19 4.987 4.408 -3.028 1.00 33.20 N ATOM 217 CA CYS A 19 4.128 3.344 -2.559 1.00 31.10 C ATOM 218 C CYS A 19 3.001 3.052 -3.530 1.00 20.41 C ATOM 219 O CYS A 19 2.562 3.916 -4.308 1.00 42.51 O ATOM 220 CB CYS A 19 3.577 3.617 -1.178 1.00 31.21 C ATOM 221 SG CYS A 19 4.862 3.908 0.087 1.00 63.31 S ATOM 0 H CYS A 19 4.599 5.348 -2.950 1.00 33.20 H new ATOM 0 HA CYS A 19 4.758 2.457 -2.496 1.00 31.10 H new ATOM 0 HB2 CYS A 19 2.923 4.488 -1.224 1.00 31.21 H new ATOM 0 HB3 CYS A 19 2.962 2.772 -0.869 1.00 31.21 H new ATOM 226 N THR A 20 2.534 1.854 -3.455 1.00 33.20 N ATOM 227 CA THR A 20 1.534 1.314 -4.302 1.00 64.34 C ATOM 228 C THR A 20 0.544 0.496 -3.475 1.00 51.14 C ATOM 229 O THR A 20 0.895 -0.022 -2.397 1.00 5.14 O ATOM 230 CB THR A 20 2.205 0.398 -5.331 1.00 54.32 C ATOM 231 OG1 THR A 20 3.213 -0.414 -4.679 1.00 53.33 O ATOM 232 CG2 THR A 20 2.824 1.184 -6.465 1.00 74.52 C ATOM 0 H THR A 20 2.862 1.187 -2.757 1.00 33.20 H new ATOM 0 HA THR A 20 1.002 2.122 -4.804 1.00 64.34 H new ATOM 0 HB THR A 20 1.436 -0.245 -5.759 1.00 54.32 H new ATOM 0 HG1 THR A 20 4.020 0.122 -4.531 1.00 53.33 H new ATOM 0 HG21 THR A 20 3.289 0.497 -7.172 1.00 74.52 H new ATOM 0 HG22 THR A 20 2.051 1.760 -6.973 1.00 74.52 H new ATOM 0 HG23 THR A 20 3.579 1.862 -6.068 1.00 74.52 H new ATOM 240 N CYS A 21 -0.665 0.385 -3.950 1.00 53.13 N ATOM 241 CA CYS A 21 -1.683 -0.377 -3.271 1.00 5.53 C ATOM 242 C CYS A 21 -1.745 -1.762 -3.902 1.00 42.14 C ATOM 243 O CYS A 21 -2.445 -1.975 -4.890 1.00 50.40 O ATOM 244 CB CYS A 21 -3.046 0.330 -3.387 1.00 33.40 C ATOM 245 SG CYS A 21 -4.367 -0.345 -2.341 1.00 55.31 S ATOM 0 H CYS A 21 -0.976 0.819 -4.819 1.00 53.13 H new ATOM 0 HA CYS A 21 -1.441 -0.464 -2.212 1.00 5.53 H new ATOM 0 HB2 CYS A 21 -2.912 1.383 -3.139 1.00 33.40 H new ATOM 0 HB3 CYS A 21 -3.371 0.286 -4.426 1.00 33.40 H new ATOM 250 N SER A 22 -0.930 -2.659 -3.414 1.00 23.43 N ATOM 251 CA SER A 22 -0.909 -4.009 -3.934 1.00 40.13 C ATOM 252 C SER A 22 -2.042 -4.813 -3.301 1.00 2.14 C ATOM 253 O SER A 22 -2.941 -5.310 -3.994 1.00 12.32 O ATOM 254 CB SER A 22 0.467 -4.673 -3.676 1.00 20.42 C ATOM 255 OG SER A 22 0.565 -5.968 -4.268 1.00 41.32 O ATOM 0 H SER A 22 -0.270 -2.484 -2.657 1.00 23.43 H new ATOM 0 HA SER A 22 -1.060 -3.984 -5.013 1.00 40.13 H new ATOM 0 HB2 SER A 22 1.256 -4.034 -4.073 1.00 20.42 H new ATOM 0 HB3 SER A 22 0.633 -4.754 -2.602 1.00 20.42 H new ATOM 0 HG SER A 22 1.449 -6.347 -4.081 1.00 41.32 H new ATOM 261 N TRP A 23 -2.033 -4.888 -1.992 1.00 62.15 N ATOM 262 CA TRP A 23 -3.027 -5.637 -1.276 1.00 64.13 C ATOM 263 C TRP A 23 -3.965 -4.689 -0.599 1.00 21.55 C ATOM 264 O TRP A 23 -3.674 -4.186 0.459 1.00 42.33 O ATOM 265 CB TRP A 23 -2.387 -6.580 -0.249 1.00 62.32 C ATOM 266 CG TRP A 23 -1.482 -7.603 -0.859 1.00 35.11 C ATOM 267 CD1 TRP A 23 -0.119 -7.610 -0.842 1.00 12.04 C ATOM 268 CD2 TRP A 23 -1.879 -8.762 -1.594 1.00 65.44 C ATOM 269 NE1 TRP A 23 0.352 -8.709 -1.514 1.00 64.04 N ATOM 270 CE2 TRP A 23 -0.707 -9.429 -1.988 1.00 23.42 C ATOM 271 CE3 TRP A 23 -3.114 -9.301 -1.957 1.00 1.15 C ATOM 272 CZ2 TRP A 23 -0.735 -10.606 -2.722 1.00 43.42 C ATOM 273 CZ3 TRP A 23 -3.141 -10.467 -2.685 1.00 1.52 C ATOM 274 CH2 TRP A 23 -1.959 -11.106 -3.059 1.00 1.32 C ATOM 0 H TRP A 23 -1.339 -4.433 -1.399 1.00 62.15 H new ATOM 0 HA TRP A 23 -3.577 -6.254 -1.987 1.00 64.13 H new ATOM 0 HB2 TRP A 23 -1.821 -5.989 0.471 1.00 62.32 H new ATOM 0 HB3 TRP A 23 -3.175 -7.089 0.306 1.00 62.32 H new ATOM 0 HD1 TRP A 23 0.499 -6.861 -0.369 1.00 12.04 H new ATOM 0 HE1 TRP A 23 1.335 -8.950 -1.639 1.00 64.04 H new ATOM 0 HE3 TRP A 23 -4.033 -8.811 -1.671 1.00 1.15 H new ATOM 0 HZ2 TRP A 23 0.176 -11.107 -3.015 1.00 43.42 H new ATOM 0 HZ3 TRP A 23 -4.091 -10.894 -2.971 1.00 1.52 H new ATOM 0 HH2 TRP A 23 -2.014 -12.021 -3.630 1.00 1.32 H new ATOM 285 N TRP A 24 -5.067 -4.430 -1.231 1.00 43.21 N ATOM 286 CA TRP A 24 -6.049 -3.503 -0.721 1.00 3.45 C ATOM 287 C TRP A 24 -6.623 -4.049 0.612 1.00 44.55 C ATOM 288 O TRP A 24 -6.887 -5.267 0.731 1.00 25.33 O ATOM 289 CB TRP A 24 -7.147 -3.331 -1.777 1.00 22.23 C ATOM 290 CG TRP A 24 -8.131 -2.234 -1.518 1.00 32.44 C ATOM 291 CD1 TRP A 24 -8.017 -0.931 -1.902 1.00 21.33 C ATOM 292 CD2 TRP A 24 -9.392 -2.344 -0.842 1.00 62.50 C ATOM 293 NE1 TRP A 24 -9.130 -0.225 -1.490 1.00 24.12 N ATOM 294 CE2 TRP A 24 -9.980 -1.070 -0.838 1.00 65.15 C ATOM 295 CE3 TRP A 24 -10.073 -3.396 -0.231 1.00 72.23 C ATOM 296 CZ2 TRP A 24 -11.214 -0.820 -0.254 1.00 14.13 C ATOM 297 CZ3 TRP A 24 -11.298 -3.145 0.347 1.00 24.44 C ATOM 298 CH2 TRP A 24 -11.856 -1.867 0.333 1.00 74.15 C ATOM 0 H TRP A 24 -5.320 -4.855 -2.123 1.00 43.21 H new ATOM 0 HA TRP A 24 -5.601 -2.530 -0.520 1.00 3.45 H new ATOM 0 HB2 TRP A 24 -6.673 -3.148 -2.741 1.00 22.23 H new ATOM 0 HB3 TRP A 24 -7.693 -4.271 -1.863 1.00 22.23 H new ATOM 0 HD1 TRP A 24 -7.182 -0.514 -2.446 1.00 21.33 H new ATOM 0 HE1 TRP A 24 -9.291 0.770 -1.648 1.00 24.12 H new ATOM 0 HE3 TRP A 24 -9.648 -4.389 -0.211 1.00 72.23 H new ATOM 0 HZ2 TRP A 24 -11.649 0.169 -0.265 1.00 14.13 H new ATOM 0 HZ3 TRP A 24 -11.836 -3.953 0.820 1.00 24.44 H new ATOM 0 HH2 TRP A 24 -12.817 -1.705 0.797 1.00 74.15 H new ATOM 309 N PRO A 25 -6.818 -3.188 1.628 1.00 42.42 N ATOM 310 CA PRO A 25 -6.554 -1.756 1.558 1.00 74.24 C ATOM 311 C PRO A 25 -5.244 -1.324 2.251 1.00 12.44 C ATOM 312 O PRO A 25 -5.192 -0.256 2.843 1.00 42.10 O ATOM 313 CB PRO A 25 -7.750 -1.214 2.344 1.00 2.41 C ATOM 314 CG PRO A 25 -8.009 -2.242 3.406 1.00 61.25 C ATOM 315 CD PRO A 25 -7.364 -3.534 2.939 1.00 14.32 C ATOM 0 HA PRO A 25 -6.438 -1.403 0.533 1.00 74.24 H new ATOM 0 HB2 PRO A 25 -7.527 -0.241 2.782 1.00 2.41 H new ATOM 0 HB3 PRO A 25 -8.620 -1.083 1.700 1.00 2.41 H new ATOM 0 HG2 PRO A 25 -7.589 -1.925 4.361 1.00 61.25 H new ATOM 0 HG3 PRO A 25 -9.080 -2.378 3.558 1.00 61.25 H new ATOM 0 HD2 PRO A 25 -6.583 -3.864 3.625 1.00 14.32 H new ATOM 0 HD3 PRO A 25 -8.091 -4.344 2.870 1.00 14.32 H new ATOM 323 N VAL A 26 -4.197 -2.107 2.157 1.00 0.45 N ATOM 324 CA VAL A 26 -2.933 -1.718 2.777 1.00 0.44 C ATOM 325 C VAL A 26 -1.914 -1.343 1.700 1.00 14.14 C ATOM 326 O VAL A 26 -1.874 -1.945 0.620 1.00 65.11 O ATOM 327 CB VAL A 26 -2.348 -2.809 3.757 1.00 20.24 C ATOM 328 CG1 VAL A 26 -1.973 -4.099 3.042 1.00 70.22 C ATOM 329 CG2 VAL A 26 -1.151 -2.265 4.540 1.00 21.11 C ATOM 0 H VAL A 26 -4.183 -3.003 1.669 1.00 0.45 H new ATOM 0 HA VAL A 26 -3.143 -0.847 3.398 1.00 0.44 H new ATOM 0 HB VAL A 26 -3.146 -3.050 4.459 1.00 20.24 H new ATOM 0 HG11 VAL A 26 -1.577 -4.813 3.764 1.00 70.22 H new ATOM 0 HG12 VAL A 26 -2.857 -4.520 2.563 1.00 70.22 H new ATOM 0 HG13 VAL A 26 -1.216 -3.889 2.286 1.00 70.22 H new ATOM 0 HG21 VAL A 26 -0.770 -3.039 5.206 1.00 21.11 H new ATOM 0 HG22 VAL A 26 -0.367 -1.966 3.845 1.00 21.11 H new ATOM 0 HG23 VAL A 26 -1.463 -1.402 5.128 1.00 21.11 H new ATOM 339 N CYS A 27 -1.100 -0.361 1.973 1.00 33.05 N ATOM 340 CA CYS A 27 -0.144 0.042 1.015 1.00 54.25 C ATOM 341 C CYS A 27 1.117 -0.728 1.153 1.00 14.02 C ATOM 342 O CYS A 27 1.417 -1.318 2.191 1.00 53.25 O ATOM 343 CB CYS A 27 0.160 1.512 1.097 1.00 24.31 C ATOM 344 SG CYS A 27 -1.179 2.587 0.550 1.00 64.15 S ATOM 0 H CYS A 27 -1.089 0.163 2.848 1.00 33.05 H new ATOM 0 HA CYS A 27 -0.587 -0.163 0.040 1.00 54.25 H new ATOM 0 HB2 CYS A 27 0.410 1.761 2.128 1.00 24.31 H new ATOM 0 HB3 CYS A 27 1.045 1.721 0.495 1.00 24.31 H new ATOM 349 N THR A 28 1.847 -0.696 0.118 1.00 1.05 N ATOM 350 CA THR A 28 3.074 -1.383 -0.008 1.00 54.11 C ATOM 351 C THR A 28 4.018 -0.513 -0.769 1.00 33.23 C ATOM 352 O THR A 28 3.597 0.461 -1.356 1.00 24.44 O ATOM 353 CB THR A 28 2.871 -2.708 -0.752 1.00 72.21 C ATOM 354 OG1 THR A 28 1.963 -2.529 -1.852 1.00 23.24 O ATOM 355 CG2 THR A 28 2.376 -3.790 0.178 1.00 65.00 C ATOM 0 H THR A 28 1.598 -0.162 -0.715 1.00 1.05 H new ATOM 0 HA THR A 28 3.476 -1.607 0.980 1.00 54.11 H new ATOM 0 HB THR A 28 3.837 -3.026 -1.144 1.00 72.21 H new ATOM 0 HG1 THR A 28 1.810 -1.572 -1.998 1.00 23.24 H new ATOM 0 HG21 THR A 28 2.242 -4.717 -0.380 1.00 65.00 H new ATOM 0 HG22 THR A 28 3.105 -3.948 0.973 1.00 65.00 H new ATOM 0 HG23 THR A 28 1.423 -3.488 0.613 1.00 65.00 H new ATOM 363 N ARG A 29 5.261 -0.840 -0.753 1.00 14.54 N ATOM 364 CA ARG A 29 6.232 -0.062 -1.448 1.00 10.21 C ATOM 365 C ARG A 29 6.350 -0.585 -2.869 1.00 73.12 C ATOM 366 O ARG A 29 5.847 0.009 -3.812 1.00 53.04 O ATOM 367 CB ARG A 29 7.572 -0.169 -0.719 1.00 4.34 C ATOM 368 CG ARG A 29 8.539 0.886 -1.052 1.00 1.14 C ATOM 369 CD ARG A 29 8.056 2.204 -0.547 1.00 64.11 C ATOM 370 NE ARG A 29 9.098 3.174 -0.724 1.00 31.51 N ATOM 371 CZ ARG A 29 8.999 4.494 -0.533 1.00 72.35 C ATOM 372 NH1 ARG A 29 7.860 5.033 -0.115 1.00 63.24 N ATOM 373 NH2 ARG A 29 10.042 5.275 -0.764 1.00 32.05 N ATOM 0 H ARG A 29 5.636 -1.651 -0.261 1.00 14.54 H new ATOM 0 HA ARG A 29 5.934 0.986 -1.479 1.00 10.21 H new ATOM 0 HB2 ARG A 29 7.388 -0.148 0.355 1.00 4.34 H new ATOM 0 HB3 ARG A 29 8.018 -1.137 -0.948 1.00 4.34 H new ATOM 0 HG2 ARG A 29 9.509 0.653 -0.612 1.00 1.14 H new ATOM 0 HG3 ARG A 29 8.681 0.932 -2.132 1.00 1.14 H new ATOM 0 HD2 ARG A 29 7.159 2.510 -1.086 1.00 64.11 H new ATOM 0 HD3 ARG A 29 7.785 2.129 0.506 1.00 64.11 H new ATOM 0 HE ARG A 29 10.006 2.821 -1.026 1.00 31.51 H new ATOM 0 HH11 ARG A 29 7.050 4.439 0.064 1.00 63.24 H new ATOM 0 HH12 ARG A 29 7.795 6.041 0.028 1.00 63.24 H new ATOM 0 HH21 ARG A 29 10.921 4.870 -1.087 1.00 32.05 H new ATOM 0 HH22 ARG A 29 9.967 6.282 -0.619 1.00 32.05 H new ATOM 387 N ASN A 30 6.924 -1.744 -2.971 1.00 64.21 N ATOM 388 CA ASN A 30 7.148 -2.441 -4.184 1.00 64.22 C ATOM 389 C ASN A 30 6.567 -3.803 -3.955 1.00 23.34 C ATOM 390 O ASN A 30 6.994 -4.816 -4.500 1.00 52.33 O ATOM 391 CB ASN A 30 8.657 -2.518 -4.394 1.00 42.41 C ATOM 392 CG ASN A 30 9.401 -3.182 -3.238 1.00 72.43 C ATOM 393 OD1 ASN A 30 9.691 -2.541 -2.231 1.00 30.34 O ATOM 394 ND2 ASN A 30 9.745 -4.434 -3.386 1.00 34.42 N ATOM 0 H ASN A 30 7.266 -2.253 -2.156 1.00 64.21 H new ATOM 0 HA ASN A 30 6.702 -1.971 -5.060 1.00 64.22 H new ATOM 0 HB2 ASN A 30 8.860 -3.071 -5.311 1.00 42.41 H new ATOM 0 HB3 ASN A 30 9.048 -1.510 -4.536 1.00 42.41 H new ATOM 0 HD21 ASN A 30 10.271 -4.909 -2.652 1.00 34.42 H new ATOM 0 HD22 ASN A 30 9.488 -4.937 -4.235 1.00 34.42 H new