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 180:sc= 0 USER MOD Set 1.2: A 28 THR OG1 : rot 23:sc= 0.938 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.196 (180deg=-0.196) 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 X(o=0,f=-0.055) USER MOD Single : A 16 THR OG1 : rot 72:sc= 1.02 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.182 K(o=-0.18,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.467 -4.158 -3.181 1.00 34.13 N ATOM 2 CA GLY A 1 4.611 -5.201 -2.781 1.00 14.22 C ATOM 3 C GLY A 1 4.865 -5.524 -1.342 1.00 41.13 C ATOM 4 O GLY A 1 4.491 -6.579 -0.852 1.00 73.34 O ATOM 0 H2 GLY A 1 5.293 -3.931 -4.181 1.00 34.13 H new ATOM 0 HA2 GLY A 1 3.571 -4.908 -2.922 1.00 14.22 H new ATOM 0 HA3 GLY A 1 4.780 -6.083 -3.399 1.00 14.22 H new ATOM 8 N LEU A 2 5.498 -4.583 -0.651 1.00 73.23 N ATOM 9 CA LEU A 2 5.867 -4.794 0.725 1.00 73.32 C ATOM 10 C LEU A 2 5.270 -3.692 1.567 1.00 12.43 C ATOM 11 O LEU A 2 5.509 -2.504 1.286 1.00 20.12 O ATOM 12 CB LEU A 2 7.384 -4.770 0.859 1.00 13.13 C ATOM 13 CG LEU A 2 7.952 -5.158 2.226 1.00 24.42 C ATOM 14 CD1 LEU A 2 7.639 -6.608 2.554 1.00 5.34 C ATOM 15 CD2 LEU A 2 9.445 -4.912 2.272 1.00 44.03 C ATOM 0 H LEU A 2 5.761 -3.673 -1.028 1.00 73.23 H new ATOM 0 HA LEU A 2 5.494 -5.761 1.061 1.00 73.32 H new ATOM 0 HB2 LEU A 2 7.804 -5.443 0.111 1.00 13.13 H new ATOM 0 HB3 LEU A 2 7.733 -3.766 0.616 1.00 13.13 H new ATOM 0 HG LEU A 2 7.476 -4.531 2.980 1.00 24.42 H new ATOM 0 HD11 LEU A 2 8.054 -6.858 3.531 1.00 5.34 H new ATOM 0 HD12 LEU A 2 6.559 -6.752 2.571 1.00 5.34 H new ATOM 0 HD13 LEU A 2 8.080 -7.256 1.796 1.00 5.34 H new ATOM 0 HD21 LEU A 2 9.830 -5.194 3.252 1.00 44.03 H new ATOM 0 HD22 LEU A 2 9.936 -5.509 1.504 1.00 44.03 H new ATOM 0 HD23 LEU A 2 9.645 -3.856 2.094 1.00 44.03 H new ATOM 27 N PRO A 3 4.445 -4.025 2.554 1.00 35.23 N ATOM 28 CA PRO A 3 3.854 -3.043 3.445 1.00 41.35 C ATOM 29 C PRO A 3 4.899 -2.388 4.348 1.00 33.53 C ATOM 30 O PRO A 3 5.180 -2.859 5.455 1.00 53.22 O ATOM 31 CB PRO A 3 2.844 -3.831 4.279 1.00 2.11 C ATOM 32 CG PRO A 3 2.686 -5.136 3.581 1.00 33.24 C ATOM 33 CD PRO A 3 3.981 -5.385 2.873 1.00 22.45 C ATOM 0 HA PRO A 3 3.395 -2.227 2.887 1.00 41.35 H new ATOM 0 HB2 PRO A 3 3.202 -3.972 5.299 1.00 2.11 H new ATOM 0 HB3 PRO A 3 1.893 -3.303 4.345 1.00 2.11 H new ATOM 0 HG2 PRO A 3 2.470 -5.934 4.291 1.00 33.24 H new ATOM 0 HG3 PRO A 3 1.856 -5.103 2.876 1.00 33.24 H new ATOM 0 HD2 PRO A 3 4.692 -5.917 3.505 1.00 22.45 H new ATOM 0 HD3 PRO A 3 3.842 -5.986 1.974 1.00 22.45 H new ATOM 41 N VAL A 4 5.533 -1.372 3.815 1.00 32.34 N ATOM 42 CA VAL A 4 6.520 -0.570 4.526 1.00 22.32 C ATOM 43 C VAL A 4 6.263 0.886 4.221 1.00 53.15 C ATOM 44 O VAL A 4 7.163 1.715 4.193 1.00 54.02 O ATOM 45 CB VAL A 4 7.997 -0.950 4.165 1.00 12.44 C ATOM 46 CG1 VAL A 4 8.370 -2.305 4.741 1.00 31.34 C ATOM 47 CG2 VAL A 4 8.225 -0.940 2.660 1.00 30.22 C ATOM 0 H VAL A 4 5.379 -1.067 2.854 1.00 32.34 H new ATOM 0 HA VAL A 4 6.410 -0.769 5.592 1.00 22.32 H new ATOM 0 HB VAL A 4 8.641 -0.193 4.612 1.00 12.44 H new ATOM 0 HG11 VAL A 4 9.400 -2.543 4.475 1.00 31.34 H new ATOM 0 HG12 VAL A 4 8.273 -2.278 5.826 1.00 31.34 H new ATOM 0 HG13 VAL A 4 7.705 -3.068 4.336 1.00 31.34 H new ATOM 0 HG21 VAL A 4 9.260 -1.208 2.447 1.00 30.22 H new ATOM 0 HG22 VAL A 4 7.559 -1.661 2.186 1.00 30.22 H new ATOM 0 HG23 VAL A 4 8.020 0.056 2.268 1.00 30.22 H new ATOM 57 N CYS A 5 5.012 1.186 3.990 1.00 5.33 N ATOM 58 CA CYS A 5 4.604 2.541 3.715 1.00 32.40 C ATOM 59 C CYS A 5 3.999 3.166 4.938 1.00 65.22 C ATOM 60 O CYS A 5 3.961 4.377 5.080 1.00 40.10 O ATOM 61 CB CYS A 5 3.626 2.572 2.573 1.00 53.32 C ATOM 62 SG CYS A 5 4.323 1.981 1.007 1.00 65.23 S ATOM 0 H CYS A 5 4.252 0.506 3.987 1.00 5.33 H new ATOM 0 HA CYS A 5 5.486 3.117 3.433 1.00 32.40 H new ATOM 0 HB2 CYS A 5 2.760 1.961 2.830 1.00 53.32 H new ATOM 0 HB3 CYS A 5 3.268 3.593 2.440 1.00 53.32 H new ATOM 67 N GLY A 6 3.494 2.322 5.795 1.00 44.44 N ATOM 68 CA GLY A 6 2.910 2.750 7.043 1.00 13.15 C ATOM 69 C GLY A 6 1.488 3.227 6.915 1.00 61.43 C ATOM 70 O GLY A 6 0.766 3.337 7.904 1.00 1.13 O ATOM 0 H GLY A 6 3.474 1.313 5.650 1.00 44.44 H new ATOM 0 HA2 GLY A 6 2.944 1.923 7.752 1.00 13.15 H new ATOM 0 HA3 GLY A 6 3.517 3.553 7.461 1.00 13.15 H new ATOM 74 N GLU A 7 1.072 3.462 5.713 1.00 24.24 N ATOM 75 CA GLU A 7 -0.246 3.977 5.457 1.00 32.35 C ATOM 76 C GLU A 7 -1.120 2.924 4.786 1.00 32.41 C ATOM 77 O GLU A 7 -0.670 1.795 4.506 1.00 22.04 O ATOM 78 CB GLU A 7 -0.184 5.236 4.595 1.00 55.13 C ATOM 79 CG GLU A 7 0.302 4.990 3.192 1.00 74.34 C ATOM 80 CD GLU A 7 0.168 6.202 2.325 1.00 42.33 C ATOM 81 OE1 GLU A 7 -0.894 6.404 1.762 1.00 13.30 O ATOM 82 OE2 GLU A 7 1.123 6.977 2.198 1.00 43.12 O ATOM 0 H GLU A 7 1.633 3.304 4.876 1.00 24.24 H new ATOM 0 HA GLU A 7 -0.692 4.238 6.417 1.00 32.35 H new ATOM 0 HB2 GLU A 7 -1.177 5.685 4.552 1.00 55.13 H new ATOM 0 HB3 GLU A 7 0.473 5.961 5.075 1.00 55.13 H new ATOM 0 HG2 GLU A 7 1.347 4.680 3.221 1.00 74.34 H new ATOM 0 HG3 GLU A 7 -0.263 4.167 2.753 1.00 74.34 H new ATOM 89 N THR A 8 -2.319 3.319 4.482 1.00 23.40 N ATOM 90 CA THR A 8 -3.317 2.458 3.922 1.00 13.53 C ATOM 91 C THR A 8 -3.976 3.091 2.701 1.00 1.42 C ATOM 92 O THR A 8 -4.013 4.323 2.562 1.00 50.42 O ATOM 93 CB THR A 8 -4.397 2.142 4.974 1.00 4.21 C ATOM 94 OG1 THR A 8 -4.727 3.330 5.726 1.00 12.43 O ATOM 95 CG2 THR A 8 -3.967 1.033 5.910 1.00 41.44 C ATOM 0 H THR A 8 -2.640 4.277 4.621 1.00 23.40 H new ATOM 0 HA THR A 8 -2.822 1.538 3.612 1.00 13.53 H new ATOM 0 HB THR A 8 -5.282 1.797 4.440 1.00 4.21 H new ATOM 0 HG1 THR A 8 -5.415 3.116 6.390 1.00 12.43 H new ATOM 0 HG21 THR A 8 -4.758 0.842 6.636 1.00 41.44 H new ATOM 0 HG22 THR A 8 -3.775 0.126 5.336 1.00 41.44 H new ATOM 0 HG23 THR A 8 -3.058 1.330 6.433 1.00 41.44 H new ATOM 103 N CYS A 9 -4.488 2.268 1.846 1.00 74.54 N ATOM 104 CA CYS A 9 -5.173 2.678 0.676 1.00 50.40 C ATOM 105 C CYS A 9 -6.576 2.111 0.706 1.00 3.51 C ATOM 106 O CYS A 9 -6.812 1.021 0.260 1.00 32.44 O ATOM 107 CB CYS A 9 -4.412 2.216 -0.576 1.00 34.14 C ATOM 108 SG CYS A 9 -3.861 0.466 -0.507 1.00 51.02 S ATOM 0 H CYS A 9 -4.436 1.255 1.952 1.00 74.54 H new ATOM 0 HA CYS A 9 -5.232 3.766 0.641 1.00 50.40 H new ATOM 0 HB2 CYS A 9 -5.051 2.351 -1.448 1.00 34.14 H new ATOM 0 HB3 CYS A 9 -3.541 2.856 -0.717 1.00 34.14 H new ATOM 113 N VAL A 10 -7.490 2.832 1.304 1.00 11.22 N ATOM 114 CA VAL A 10 -8.866 2.376 1.390 1.00 24.02 C ATOM 115 C VAL A 10 -9.530 2.533 0.022 1.00 21.41 C ATOM 116 O VAL A 10 -10.317 1.684 -0.417 1.00 32.04 O ATOM 117 CB VAL A 10 -9.651 3.167 2.466 1.00 0.02 C ATOM 118 CG1 VAL A 10 -11.088 2.673 2.590 1.00 42.04 C ATOM 119 CG2 VAL A 10 -8.944 3.105 3.814 1.00 24.32 C ATOM 0 H VAL A 10 -7.313 3.737 1.740 1.00 11.22 H new ATOM 0 HA VAL A 10 -8.873 1.326 1.684 1.00 24.02 H new ATOM 0 HB VAL A 10 -9.685 4.208 2.143 1.00 0.02 H new ATOM 0 HG11 VAL A 10 -11.607 3.252 3.354 1.00 42.04 H new ATOM 0 HG12 VAL A 10 -11.598 2.794 1.634 1.00 42.04 H new ATOM 0 HG13 VAL A 10 -11.088 1.620 2.870 1.00 42.04 H new ATOM 0 HG21 VAL A 10 -9.516 3.668 4.551 1.00 24.32 H new ATOM 0 HG22 VAL A 10 -8.862 2.066 4.135 1.00 24.32 H new ATOM 0 HG23 VAL A 10 -7.947 3.536 3.722 1.00 24.32 H new ATOM 129 N GLY A 11 -9.163 3.591 -0.664 1.00 70.24 N ATOM 130 CA GLY A 11 -9.681 3.833 -1.981 1.00 45.43 C ATOM 131 C GLY A 11 -8.811 3.188 -3.034 1.00 31.05 C ATOM 132 O GLY A 11 -9.273 2.901 -4.141 1.00 63.23 O ATOM 0 H GLY A 11 -8.507 4.296 -0.327 1.00 70.24 H new ATOM 0 HA2 GLY A 11 -10.696 3.442 -2.054 1.00 45.43 H new ATOM 0 HA3 GLY A 11 -9.740 4.906 -2.161 1.00 45.43 H new ATOM 136 N GLY A 12 -7.554 2.941 -2.691 1.00 62.41 N ATOM 137 CA GLY A 12 -6.658 2.303 -3.633 1.00 21.32 C ATOM 138 C GLY A 12 -5.551 3.216 -4.121 1.00 64.02 C ATOM 139 O GLY A 12 -4.857 2.902 -5.082 1.00 72.44 O ATOM 0 H GLY A 12 -7.142 3.169 -1.786 1.00 62.41 H new ATOM 0 HA2 GLY A 12 -6.215 1.425 -3.164 1.00 21.32 H new ATOM 0 HA3 GLY A 12 -7.233 1.951 -4.489 1.00 21.32 H new ATOM 143 N THR A 13 -5.377 4.334 -3.470 1.00 44.33 N ATOM 144 CA THR A 13 -4.340 5.270 -3.828 1.00 33.42 C ATOM 145 C THR A 13 -3.679 5.767 -2.562 1.00 35.34 C ATOM 146 O THR A 13 -4.345 6.235 -1.637 1.00 31.52 O ATOM 147 CB THR A 13 -4.890 6.463 -4.635 1.00 1.32 C ATOM 148 OG1 THR A 13 -5.606 5.981 -5.789 1.00 41.21 O ATOM 149 CG2 THR A 13 -3.761 7.374 -5.108 1.00 2.44 C ATOM 0 H THR A 13 -5.949 4.624 -2.676 1.00 44.33 H new ATOM 0 HA THR A 13 -3.618 4.757 -4.463 1.00 33.42 H new ATOM 0 HB THR A 13 -5.555 7.030 -3.984 1.00 1.32 H new ATOM 0 HG1 THR A 13 -5.955 6.742 -6.299 1.00 41.21 H new ATOM 0 HG21 THR A 13 -4.178 8.207 -5.674 1.00 2.44 H new ATOM 0 HG22 THR A 13 -3.218 7.758 -4.245 1.00 2.44 H new ATOM 0 HG23 THR A 13 -3.079 6.809 -5.743 1.00 2.44 H new ATOM 157 N CYS A 14 -2.417 5.618 -2.512 1.00 53.50 N ATOM 158 CA CYS A 14 -1.639 5.996 -1.364 1.00 74.12 C ATOM 159 C CYS A 14 -1.127 7.431 -1.501 1.00 75.41 C ATOM 160 O CYS A 14 -1.279 8.067 -2.553 1.00 15.41 O ATOM 161 CB CYS A 14 -0.486 5.018 -1.211 1.00 13.43 C ATOM 162 SG CYS A 14 -1.034 3.280 -1.208 1.00 12.15 S ATOM 0 H CYS A 14 -1.866 5.223 -3.274 1.00 53.50 H new ATOM 0 HA CYS A 14 -2.264 5.960 -0.472 1.00 74.12 H new ATOM 0 HB2 CYS A 14 0.224 5.169 -2.024 1.00 13.43 H new ATOM 0 HB3 CYS A 14 0.044 5.229 -0.282 1.00 13.43 H new ATOM 167 N ASN A 15 -0.588 7.947 -0.440 1.00 13.25 N ATOM 168 CA ASN A 15 -0.036 9.284 -0.399 1.00 74.03 C ATOM 169 C ASN A 15 1.451 9.255 -0.713 1.00 40.30 C ATOM 170 O ASN A 15 1.928 10.004 -1.580 1.00 74.11 O ATOM 171 CB ASN A 15 -0.270 9.894 0.989 1.00 22.02 C ATOM 172 CG ASN A 15 0.407 11.239 1.184 1.00 43.45 C ATOM 173 OD1 ASN A 15 1.558 11.311 1.630 1.00 40.10 O ATOM 174 ND2 ASN A 15 -0.285 12.303 0.888 1.00 53.22 N ATOM 0 H ASN A 15 -0.513 7.447 0.446 1.00 13.25 H new ATOM 0 HA ASN A 15 -0.535 9.896 -1.151 1.00 74.03 H new ATOM 0 HB2 ASN A 15 -1.342 10.009 1.150 1.00 22.02 H new ATOM 0 HB3 ASN A 15 0.093 9.200 1.747 1.00 22.02 H new ATOM 0 HD21 ASN A 15 0.121 13.229 1.023 1.00 53.22 H new ATOM 0 HD22 ASN A 15 -1.232 12.210 0.522 1.00 53.22 H new ATOM 181 N THR A 16 2.170 8.414 0.015 1.00 14.24 N ATOM 182 CA THR A 16 3.612 8.250 -0.118 1.00 55.40 C ATOM 183 C THR A 16 4.063 8.005 -1.578 1.00 42.34 C ATOM 184 O THR A 16 3.721 6.964 -2.180 1.00 1.33 O ATOM 185 CB THR A 16 4.100 7.094 0.774 1.00 5.33 C ATOM 186 OG1 THR A 16 3.652 7.321 2.114 1.00 55.41 O ATOM 187 CG2 THR A 16 5.616 7.015 0.774 1.00 71.52 C ATOM 0 H THR A 16 1.760 7.813 0.730 1.00 14.24 H new ATOM 0 HA THR A 16 4.061 9.190 0.204 1.00 55.40 H new ATOM 0 HB THR A 16 3.698 6.159 0.385 1.00 5.33 H new ATOM 0 HG1 THR A 16 2.684 7.178 2.164 1.00 55.41 H new ATOM 0 HG21 THR A 16 5.937 6.191 1.411 1.00 71.52 H new ATOM 0 HG22 THR A 16 5.972 6.848 -0.243 1.00 71.52 H new ATOM 0 HG23 THR A 16 6.029 7.950 1.154 1.00 71.52 H new ATOM 195 N PRO A 17 4.821 8.965 -2.170 1.00 25.32 N ATOM 196 CA PRO A 17 5.372 8.812 -3.503 1.00 62.42 C ATOM 197 C PRO A 17 6.389 7.686 -3.508 1.00 4.24 C ATOM 198 O PRO A 17 7.494 7.817 -2.949 1.00 34.45 O ATOM 199 CB PRO A 17 6.061 10.157 -3.794 1.00 24.00 C ATOM 200 CG PRO A 17 5.522 11.096 -2.776 1.00 13.11 C ATOM 201 CD PRO A 17 5.191 10.261 -1.579 1.00 22.41 C ATOM 0 HA PRO A 17 4.615 8.569 -4.248 1.00 62.42 H new ATOM 0 HB2 PRO A 17 7.145 10.070 -3.716 1.00 24.00 H new ATOM 0 HB3 PRO A 17 5.841 10.502 -4.804 1.00 24.00 H new ATOM 0 HG2 PRO A 17 6.255 11.863 -2.526 1.00 13.11 H new ATOM 0 HG3 PRO A 17 4.637 11.611 -3.150 1.00 13.11 H new ATOM 0 HD2 PRO A 17 6.042 10.168 -0.904 1.00 22.41 H new ATOM 0 HD3 PRO A 17 4.372 10.690 -1.002 1.00 22.41 H new ATOM 209 N GLY A 18 6.005 6.586 -4.075 1.00 11.52 N ATOM 210 CA GLY A 18 6.839 5.428 -4.101 1.00 1.24 C ATOM 211 C GLY A 18 6.072 4.212 -3.687 1.00 64.40 C ATOM 212 O GLY A 18 6.542 3.079 -3.829 1.00 3.41 O ATOM 0 H GLY A 18 5.102 6.466 -4.534 1.00 11.52 H new ATOM 0 HA2 GLY A 18 7.241 5.286 -5.104 1.00 1.24 H new ATOM 0 HA3 GLY A 18 7.689 5.572 -3.434 1.00 1.24 H new ATOM 216 N CYS A 19 4.892 4.428 -3.173 1.00 32.12 N ATOM 217 CA CYS A 19 4.054 3.331 -2.782 1.00 22.41 C ATOM 218 C CYS A 19 2.982 3.081 -3.798 1.00 43.13 C ATOM 219 O CYS A 19 2.685 3.927 -4.647 1.00 4.12 O ATOM 220 CB CYS A 19 3.422 3.543 -1.420 1.00 0.24 C ATOM 221 SG CYS A 19 4.613 3.684 -0.055 1.00 41.11 S ATOM 0 H CYS A 19 4.491 5.353 -3.016 1.00 32.12 H new ATOM 0 HA CYS A 19 4.703 2.458 -2.720 1.00 22.41 H new ATOM 0 HB2 CYS A 19 2.815 4.448 -1.451 1.00 0.24 H new ATOM 0 HB3 CYS A 19 2.747 2.713 -1.213 1.00 0.24 H new ATOM 226 N THR A 20 2.437 1.929 -3.713 1.00 64.34 N ATOM 227 CA THR A 20 1.394 1.459 -4.555 1.00 42.12 C ATOM 228 C THR A 20 0.422 0.664 -3.710 1.00 71.04 C ATOM 229 O THR A 20 0.807 0.131 -2.648 1.00 12.13 O ATOM 230 CB THR A 20 1.988 0.542 -5.635 1.00 32.43 C ATOM 231 OG1 THR A 20 3.137 -0.149 -5.101 1.00 3.22 O ATOM 232 CG2 THR A 20 2.367 1.302 -6.888 1.00 24.32 C ATOM 0 H THR A 20 2.720 1.243 -3.013 1.00 64.34 H new ATOM 0 HA THR A 20 0.886 2.298 -5.030 1.00 42.12 H new ATOM 0 HB THR A 20 1.221 -0.179 -5.920 1.00 32.43 H new ATOM 0 HG1 THR A 20 3.515 -0.735 -5.789 1.00 3.22 H new ATOM 0 HG21 THR A 20 2.782 0.611 -7.621 1.00 24.32 H new ATOM 0 HG22 THR A 20 1.482 1.783 -7.303 1.00 24.32 H new ATOM 0 HG23 THR A 20 3.111 2.060 -6.643 1.00 24.32 H new ATOM 240 N CYS A 21 -0.811 0.606 -4.116 1.00 70.31 N ATOM 241 CA CYS A 21 -1.770 -0.210 -3.427 1.00 65.31 C ATOM 242 C CYS A 21 -1.820 -1.569 -4.122 1.00 73.13 C ATOM 243 O CYS A 21 -2.610 -1.788 -5.038 1.00 35.42 O ATOM 244 CB CYS A 21 -3.151 0.451 -3.423 1.00 23.12 C ATOM 245 SG CYS A 21 -4.362 -0.311 -2.311 1.00 44.13 S ATOM 0 H CYS A 21 -1.178 1.113 -4.921 1.00 70.31 H new ATOM 0 HA CYS A 21 -1.472 -0.333 -2.386 1.00 65.31 H new ATOM 0 HB2 CYS A 21 -3.035 1.499 -3.146 1.00 23.12 H new ATOM 0 HB3 CYS A 21 -3.549 0.432 -4.437 1.00 23.12 H new ATOM 250 N SER A 22 -0.899 -2.430 -3.767 1.00 3.41 N ATOM 251 CA SER A 22 -0.824 -3.739 -4.368 1.00 73.43 C ATOM 252 C SER A 22 -1.681 -4.705 -3.557 1.00 34.11 C ATOM 253 O SER A 22 -2.549 -5.411 -4.108 1.00 44.50 O ATOM 254 CB SER A 22 0.646 -4.212 -4.446 1.00 11.53 C ATOM 255 OG SER A 22 0.788 -5.408 -5.196 1.00 51.41 O ATOM 0 H SER A 22 -0.187 -2.247 -3.060 1.00 3.41 H new ATOM 0 HA SER A 22 -1.206 -3.703 -5.388 1.00 73.43 H new ATOM 0 HB2 SER A 22 1.254 -3.428 -4.898 1.00 11.53 H new ATOM 0 HB3 SER A 22 1.028 -4.371 -3.438 1.00 11.53 H new ATOM 0 HG SER A 22 1.732 -5.669 -5.220 1.00 51.41 H new ATOM 261 N TRP A 23 -1.488 -4.693 -2.248 1.00 61.14 N ATOM 262 CA TRP A 23 -2.248 -5.538 -1.366 1.00 71.10 C ATOM 263 C TRP A 23 -3.238 -4.695 -0.592 1.00 52.41 C ATOM 264 O TRP A 23 -2.975 -4.294 0.547 1.00 54.54 O ATOM 265 CB TRP A 23 -1.350 -6.333 -0.397 1.00 75.50 C ATOM 266 CG TRP A 23 -0.354 -7.247 -1.059 1.00 22.34 C ATOM 267 CD1 TRP A 23 1.004 -7.212 -0.923 1.00 62.34 C ATOM 268 CD2 TRP A 23 -0.635 -8.328 -1.962 1.00 61.01 C ATOM 269 NE1 TRP A 23 1.581 -8.210 -1.670 1.00 12.50 N ATOM 270 CE2 TRP A 23 0.599 -8.903 -2.322 1.00 22.11 C ATOM 271 CE3 TRP A 23 -1.807 -8.865 -2.497 1.00 23.34 C ATOM 272 CZ2 TRP A 23 0.691 -9.988 -3.189 1.00 14.33 C ATOM 273 CZ3 TRP A 23 -1.714 -9.940 -3.358 1.00 11.42 C ATOM 274 CH2 TRP A 23 -0.475 -10.490 -3.695 1.00 24.35 C ATOM 0 H TRP A 23 -0.804 -4.100 -1.778 1.00 61.14 H new ATOM 0 HA TRP A 23 -2.778 -6.268 -1.978 1.00 71.10 H new ATOM 0 HB2 TRP A 23 -0.810 -5.628 0.235 1.00 75.50 H new ATOM 0 HB3 TRP A 23 -1.986 -6.927 0.259 1.00 75.50 H new ATOM 0 HD1 TRP A 23 1.546 -6.502 -0.316 1.00 62.34 H new ATOM 0 HE1 TRP A 23 2.581 -8.403 -1.729 1.00 12.50 H new ATOM 0 HE3 TRP A 23 -2.770 -8.447 -2.242 1.00 23.34 H new ATOM 0 HZ2 TRP A 23 1.647 -10.417 -3.452 1.00 14.33 H new ATOM 0 HZ3 TRP A 23 -2.615 -10.363 -3.778 1.00 11.42 H new ATOM 0 HH2 TRP A 23 -0.438 -11.331 -4.371 1.00 24.35 H new ATOM 285 N TRP A 24 -4.342 -4.386 -1.237 1.00 30.43 N ATOM 286 CA TRP A 24 -5.402 -3.556 -0.673 1.00 12.02 C ATOM 287 C TRP A 24 -5.891 -4.158 0.665 1.00 31.30 C ATOM 288 O TRP A 24 -6.015 -5.388 0.784 1.00 42.13 O ATOM 289 CB TRP A 24 -6.562 -3.459 -1.695 1.00 51.22 C ATOM 290 CG TRP A 24 -7.696 -2.578 -1.269 1.00 54.41 C ATOM 291 CD1 TRP A 24 -7.802 -1.234 -1.460 1.00 63.35 C ATOM 292 CD2 TRP A 24 -8.893 -2.982 -0.585 1.00 54.52 C ATOM 293 NE1 TRP A 24 -8.979 -0.773 -0.907 1.00 43.21 N ATOM 294 CE2 TRP A 24 -9.664 -1.827 -0.376 1.00 21.25 C ATOM 295 CE3 TRP A 24 -9.379 -4.208 -0.124 1.00 22.31 C ATOM 296 CZ2 TRP A 24 -10.891 -1.862 0.274 1.00 62.24 C ATOM 297 CZ3 TRP A 24 -10.597 -4.241 0.518 1.00 11.12 C ATOM 298 CH2 TRP A 24 -11.339 -3.073 0.710 1.00 54.13 C ATOM 0 H TRP A 24 -4.538 -4.707 -2.185 1.00 30.43 H new ATOM 0 HA TRP A 24 -5.023 -2.554 -0.470 1.00 12.02 H new ATOM 0 HB2 TRP A 24 -6.166 -3.088 -2.640 1.00 51.22 H new ATOM 0 HB3 TRP A 24 -6.948 -4.461 -1.883 1.00 51.22 H new ATOM 0 HD1 TRP A 24 -7.073 -0.620 -1.969 1.00 63.35 H new ATOM 0 HE1 TRP A 24 -9.287 0.199 -0.897 1.00 43.21 H new ATOM 0 HE3 TRP A 24 -8.809 -5.114 -0.269 1.00 22.31 H new ATOM 0 HZ2 TRP A 24 -11.469 -0.963 0.428 1.00 62.24 H new ATOM 0 HZ3 TRP A 24 -10.984 -5.183 0.878 1.00 11.12 H new ATOM 0 HH2 TRP A 24 -12.291 -3.131 1.216 1.00 54.13 H new ATOM 309 N PRO A 25 -6.168 -3.331 1.691 1.00 12.20 N ATOM 310 CA PRO A 25 -6.064 -1.872 1.643 1.00 72.02 C ATOM 311 C PRO A 25 -4.773 -1.339 2.277 1.00 32.35 C ATOM 312 O PRO A 25 -4.754 -0.243 2.821 1.00 71.14 O ATOM 313 CB PRO A 25 -7.272 -1.444 2.507 1.00 23.30 C ATOM 314 CG PRO A 25 -7.674 -2.668 3.292 1.00 52.35 C ATOM 315 CD PRO A 25 -6.665 -3.742 2.986 1.00 40.24 C ATOM 0 HA PRO A 25 -6.053 -1.493 0.621 1.00 72.02 H new ATOM 0 HB2 PRO A 25 -7.005 -0.623 3.173 1.00 23.30 H new ATOM 0 HB3 PRO A 25 -8.094 -1.093 1.883 1.00 23.30 H new ATOM 0 HG2 PRO A 25 -7.694 -2.451 4.360 1.00 52.35 H new ATOM 0 HG3 PRO A 25 -8.677 -2.992 3.014 1.00 52.35 H new ATOM 0 HD2 PRO A 25 -5.872 -3.781 3.733 1.00 40.24 H new ATOM 0 HD3 PRO A 25 -7.121 -4.732 2.952 1.00 40.24 H new ATOM 323 N VAL A 26 -3.708 -2.079 2.187 1.00 2.43 N ATOM 324 CA VAL A 26 -2.454 -1.649 2.765 1.00 13.22 C ATOM 325 C VAL A 26 -1.527 -1.185 1.649 1.00 15.35 C ATOM 326 O VAL A 26 -1.502 -1.778 0.562 1.00 0.04 O ATOM 327 CB VAL A 26 -1.776 -2.789 3.583 1.00 64.21 C ATOM 328 CG1 VAL A 26 -0.479 -2.312 4.229 1.00 70.24 C ATOM 329 CG2 VAL A 26 -2.723 -3.328 4.646 1.00 1.12 C ATOM 0 H VAL A 26 -3.675 -2.985 1.720 1.00 2.43 H new ATOM 0 HA VAL A 26 -2.654 -0.828 3.454 1.00 13.22 H new ATOM 0 HB VAL A 26 -1.535 -3.593 2.888 1.00 64.21 H new ATOM 0 HG11 VAL A 26 -0.031 -3.130 4.792 1.00 70.24 H new ATOM 0 HG12 VAL A 26 0.213 -1.982 3.454 1.00 70.24 H new ATOM 0 HG13 VAL A 26 -0.692 -1.482 4.903 1.00 70.24 H new ATOM 0 HG21 VAL A 26 -2.229 -4.123 5.205 1.00 1.12 H new ATOM 0 HG22 VAL A 26 -3.000 -2.524 5.328 1.00 1.12 H new ATOM 0 HG23 VAL A 26 -3.619 -3.724 4.168 1.00 1.12 H new ATOM 339 N CYS A 27 -0.760 -0.148 1.895 1.00 73.43 N ATOM 340 CA CYS A 27 0.109 0.322 0.882 1.00 23.35 C ATOM 341 C CYS A 27 1.410 -0.392 0.943 1.00 21.05 C ATOM 342 O CYS A 27 1.951 -0.715 2.018 1.00 34.23 O ATOM 343 CB CYS A 27 0.347 1.787 0.971 1.00 62.34 C ATOM 344 SG CYS A 27 -1.126 2.802 0.758 1.00 72.43 S ATOM 0 H CYS A 27 -0.731 0.367 2.775 1.00 73.43 H new ATOM 0 HA CYS A 27 -0.383 0.121 -0.070 1.00 23.35 H new ATOM 0 HB2 CYS A 27 0.789 2.011 1.942 1.00 62.34 H new ATOM 0 HB3 CYS A 27 1.079 2.069 0.214 1.00 62.34 H new ATOM 349 N THR A 28 1.920 -0.587 -0.191 1.00 40.43 N ATOM 350 CA THR A 28 3.059 -1.393 -0.407 1.00 44.22 C ATOM 351 C THR A 28 4.095 -0.660 -1.196 1.00 20.33 C ATOM 352 O THR A 28 3.769 0.244 -1.955 1.00 13.25 O ATOM 353 CB THR A 28 2.643 -2.675 -1.121 1.00 25.24 C ATOM 354 OG1 THR A 28 1.733 -2.368 -2.189 1.00 44.21 O ATOM 355 CG2 THR A 28 1.989 -3.612 -0.149 1.00 53.30 C ATOM 0 H THR A 28 1.546 -0.174 -1.046 1.00 40.43 H new ATOM 0 HA THR A 28 3.501 -1.646 0.557 1.00 44.22 H new ATOM 0 HB THR A 28 3.530 -3.153 -1.536 1.00 25.24 H new ATOM 0 HG1 THR A 28 1.852 -1.434 -2.462 1.00 44.21 H new ATOM 0 HG21 THR A 28 1.695 -4.525 -0.666 1.00 53.30 H new ATOM 0 HG22 THR A 28 2.690 -3.857 0.649 1.00 53.30 H new ATOM 0 HG23 THR A 28 1.106 -3.136 0.278 1.00 53.30 H new ATOM 363 N ARG A 29 5.333 -1.018 -0.993 1.00 2.14 N ATOM 364 CA ARG A 29 6.399 -0.347 -1.664 1.00 31.34 C ATOM 365 C ARG A 29 6.796 -1.077 -2.930 1.00 20.13 C ATOM 366 O ARG A 29 6.821 -0.518 -4.011 1.00 55.04 O ATOM 367 CB ARG A 29 7.600 -0.211 -0.749 1.00 63.25 C ATOM 368 CG ARG A 29 8.466 0.958 -1.100 1.00 24.42 C ATOM 369 CD ARG A 29 7.776 2.244 -0.700 1.00 44.24 C ATOM 370 NE ARG A 29 7.875 2.512 0.750 1.00 20.00 N ATOM 371 CZ ARG A 29 8.078 3.728 1.288 1.00 11.41 C ATOM 372 NH1 ARG A 29 8.454 4.753 0.512 1.00 64.33 N ATOM 373 NH2 ARG A 29 7.975 3.897 2.608 1.00 14.43 N ATOM 0 H ARG A 29 5.623 -1.770 -0.368 1.00 2.14 H new ATOM 0 HA ARG A 29 6.045 0.647 -1.938 1.00 31.34 H new ATOM 0 HB2 ARG A 29 7.257 -0.107 0.280 1.00 63.25 H new ATOM 0 HB3 ARG A 29 8.193 -1.124 -0.797 1.00 63.25 H new ATOM 0 HG2 ARG A 29 9.427 0.876 -0.592 1.00 24.42 H new ATOM 0 HG3 ARG A 29 8.671 0.962 -2.171 1.00 24.42 H new ATOM 0 HD2 ARG A 29 8.216 3.075 -1.251 1.00 44.24 H new ATOM 0 HD3 ARG A 29 6.725 2.193 -0.986 1.00 44.24 H new ATOM 0 HE ARG A 29 7.783 1.720 1.387 1.00 20.00 H new ATOM 0 HH11 ARG A 29 8.587 4.612 -0.489 1.00 64.33 H new ATOM 0 HH12 ARG A 29 8.607 5.674 0.923 1.00 64.33 H new ATOM 0 HH21 ARG A 29 7.743 3.105 3.207 1.00 14.43 H new ATOM 0 HH22 ARG A 29 8.129 4.818 3.018 1.00 14.43 H new ATOM 387 N ASN A 30 7.121 -2.310 -2.759 1.00 13.30 N ATOM 388 CA ASN A 30 7.542 -3.188 -3.785 1.00 51.13 C ATOM 389 C ASN A 30 6.716 -4.413 -3.607 1.00 42.45 C ATOM 390 O ASN A 30 7.132 -5.531 -3.862 1.00 50.22 O ATOM 391 CB ASN A 30 9.013 -3.493 -3.545 1.00 3.41 C ATOM 392 CG ASN A 30 9.320 -4.001 -2.137 1.00 20.32 C ATOM 393 OD1 ASN A 30 9.521 -3.210 -1.214 1.00 34.22 O ATOM 394 ND2 ASN A 30 9.383 -5.290 -1.964 1.00 21.34 N ATOM 0 H ASN A 30 7.097 -2.756 -1.842 1.00 13.30 H new ATOM 0 HA ASN A 30 7.427 -2.784 -4.791 1.00 51.13 H new ATOM 0 HB2 ASN A 30 9.342 -4.238 -4.269 1.00 3.41 H new ATOM 0 HB3 ASN A 30 9.596 -2.590 -3.730 1.00 3.41 H new ATOM 0 HD21 ASN A 30 9.604 -5.671 -1.044 1.00 21.34 H new ATOM 0 HD22 ASN A 30 9.211 -5.919 -2.749 1.00 21.34 H new