USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 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 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 16 CYS SG : rot 176:sc= -21.2! USER MOD Set 1.2: A 21 CYS SG : rot 95:sc= -22.6! USER MOD Single : A 1 GLY N :NH3+ 160:sc= -0.0217 (180deg=-0.0277) USER MOD Single : A 5 ASN : amide:sc= -0.541 K(o=-0.54,f=-2.2!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.144 1.439 3.328 1.00 62.34 N ATOM 2 CA GLY A 1 0.166 1.534 1.880 1.00 74.25 C ATOM 3 C GLY A 1 0.390 2.953 1.395 1.00 11.45 C ATOM 4 O GLY A 1 -0.541 3.615 0.938 1.00 74.31 O ATOM 0 H2 GLY A 1 -0.334 0.560 3.611 1.00 62.34 H new ATOM 0 HA2 GLY A 1 0.954 0.891 1.489 1.00 74.25 H new ATOM 0 HA3 GLY A 1 -0.777 1.161 1.480 1.00 74.25 H new ATOM 8 N VAL A 2 1.630 3.423 1.497 1.00 3.20 N ATOM 9 CA VAL A 2 1.974 4.772 1.066 1.00 22.34 C ATOM 10 C VAL A 2 3.442 4.864 0.666 1.00 42.34 C ATOM 11 O VAL A 2 3.778 5.422 -0.380 1.00 30.45 O ATOM 12 CB VAL A 2 1.689 5.804 2.174 1.00 63.42 C ATOM 13 CG1 VAL A 2 0.196 6.073 2.283 1.00 34.40 C ATOM 14 CG2 VAL A 2 2.252 5.327 3.504 1.00 0.11 C ATOM 0 H VAL A 2 2.413 2.889 1.875 1.00 3.20 H new ATOM 0 HA VAL A 2 1.351 4.997 0.201 1.00 22.34 H new ATOM 0 HB VAL A 2 2.183 6.739 1.911 1.00 63.42 H new ATOM 0 HG11 VAL A 2 0.015 6.804 3.071 1.00 34.40 H new ATOM 0 HG12 VAL A 2 -0.174 6.462 1.334 1.00 34.40 H new ATOM 0 HG13 VAL A 2 -0.324 5.146 2.522 1.00 34.40 H new ATOM 0 HG21 VAL A 2 2.042 6.068 4.275 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.789 4.379 3.776 1.00 0.11 H new ATOM 0 HG23 VAL A 2 3.330 5.192 3.415 1.00 0.11 H new ATOM 24 N LEU A 3 4.313 4.313 1.504 1.00 3.24 N ATOM 25 CA LEU A 3 5.747 4.332 1.238 1.00 4.33 C ATOM 26 C LEU A 3 6.519 3.648 2.362 1.00 31.14 C ATOM 27 O LEU A 3 6.198 3.812 3.538 1.00 61.12 O ATOM 28 CB LEU A 3 6.236 5.771 1.071 1.00 32.30 C ATOM 29 CG LEU A 3 7.747 5.983 1.174 1.00 12.33 C ATOM 30 CD1 LEU A 3 8.477 5.129 0.150 1.00 51.20 C ATOM 31 CD2 LEU A 3 8.093 7.453 0.989 1.00 22.20 C ATOM 0 H LEU A 3 4.051 3.848 2.373 1.00 3.24 H new ATOM 0 HA LEU A 3 5.927 3.784 0.313 1.00 4.33 H new ATOM 0 HB2 LEU A 3 5.904 6.136 0.099 1.00 32.30 H new ATOM 0 HB3 LEU A 3 5.750 6.389 1.827 1.00 32.30 H new ATOM 0 HG LEU A 3 8.070 5.677 2.169 1.00 12.33 H new ATOM 0 HD11 LEU A 3 9.551 5.293 0.238 1.00 51.20 H new ATOM 0 HD12 LEU A 3 8.255 4.077 0.329 1.00 51.20 H new ATOM 0 HD13 LEU A 3 8.149 5.404 -0.853 1.00 51.20 H new ATOM 0 HD21 LEU A 3 9.172 7.585 1.065 1.00 22.20 H new ATOM 0 HD22 LEU A 3 7.755 7.786 0.007 1.00 22.20 H new ATOM 0 HD23 LEU A 3 7.600 8.043 1.761 1.00 22.20 H new ATOM 43 N GLY A 4 7.540 2.881 1.991 1.00 61.02 N ATOM 44 CA GLY A 4 8.342 2.185 2.980 1.00 4.32 C ATOM 45 C GLY A 4 8.852 0.849 2.477 1.00 61.44 C ATOM 46 O GLY A 4 9.337 0.747 1.351 1.00 63.24 O ATOM 0 H GLY A 4 7.826 2.729 1.024 1.00 61.02 H new ATOM 0 HA2 GLY A 4 9.189 2.811 3.262 1.00 4.32 H new ATOM 0 HA3 GLY A 4 7.748 2.028 3.880 1.00 4.32 H new ATOM 50 N ASN A 5 8.744 -0.177 3.315 1.00 14.04 N ATOM 51 CA ASN A 5 9.201 -1.513 2.950 1.00 32.54 C ATOM 52 C ASN A 5 8.155 -2.563 3.311 1.00 3.12 C ATOM 53 O ASN A 5 7.660 -3.285 2.445 1.00 64.31 O ATOM 54 CB ASN A 5 10.523 -1.832 3.650 1.00 63.13 C ATOM 55 CG ASN A 5 11.093 -3.172 3.227 1.00 34.53 C ATOM 56 OD1 ASN A 5 10.479 -3.903 2.449 1.00 21.44 O ATOM 57 ND2 ASN A 5 12.273 -3.502 3.740 1.00 5.14 N ATOM 0 H ASN A 5 8.344 -0.109 4.251 1.00 14.04 H new ATOM 0 HA ASN A 5 9.355 -1.535 1.871 1.00 32.54 H new ATOM 0 HB2 ASN A 5 11.246 -1.047 3.430 1.00 63.13 H new ATOM 0 HB3 ASN A 5 10.369 -1.830 4.729 1.00 63.13 H new ATOM 0 HD21 ASN A 5 12.706 -4.392 3.493 1.00 5.14 H new ATOM 0 HD22 ASN A 5 12.746 -2.865 4.381 1.00 5.14 H new ATOM 64 N ASP A 6 7.822 -2.641 4.595 1.00 35.02 N ATOM 65 CA ASP A 6 6.833 -3.601 5.071 1.00 35.45 C ATOM 66 C ASP A 6 5.511 -3.433 4.329 1.00 42.10 C ATOM 67 O ASP A 6 5.374 -2.559 3.474 1.00 34.45 O ATOM 68 CB ASP A 6 6.613 -3.435 6.575 1.00 42.25 C ATOM 69 CG ASP A 6 6.227 -4.736 7.252 1.00 51.25 C ATOM 70 OD1 ASP A 6 5.421 -4.693 8.205 1.00 73.53 O ATOM 71 OD2 ASP A 6 6.732 -5.796 6.828 1.00 43.20 O1- ATOM 0 H ASP A 6 8.222 -2.051 5.324 1.00 35.02 H new ATOM 0 HA ASP A 6 7.213 -4.604 4.876 1.00 35.45 H new ATOM 0 HB2 ASP A 6 7.524 -3.048 7.032 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.831 -2.695 6.745 1.00 42.25 H new ATOM 76 N ALA A 7 4.540 -4.278 4.661 1.00 75.22 N ATOM 77 CA ALA A 7 3.229 -4.223 4.027 1.00 14.22 C ATOM 78 C ALA A 7 2.147 -3.848 5.035 1.00 42.45 C ATOM 79 O ALA A 7 1.899 -4.579 5.993 1.00 44.53 O ATOM 80 CB ALA A 7 2.903 -5.556 3.371 1.00 62.52 C ATOM 0 H ALA A 7 4.637 -5.009 5.366 1.00 75.22 H new ATOM 0 HA ALA A 7 3.257 -3.450 3.259 1.00 14.22 H new ATOM 0 HB1 ALA A 7 1.921 -5.500 2.902 1.00 62.52 H new ATOM 0 HB2 ALA A 7 3.654 -5.783 2.615 1.00 62.52 H new ATOM 0 HB3 ALA A 7 2.900 -6.342 4.126 1.00 62.52 H new ATOM 86 N GLU A 8 1.507 -2.704 4.812 1.00 11.14 N ATOM 87 CA GLU A 8 0.453 -2.233 5.702 1.00 75.51 C ATOM 88 C GLU A 8 -0.817 -3.061 5.528 1.00 42.04 C ATOM 89 O GLU A 8 -1.700 -3.051 6.384 1.00 2.14 O ATOM 90 CB GLU A 8 0.153 -0.756 5.437 1.00 13.23 C ATOM 91 CG GLU A 8 -0.817 -0.529 4.291 1.00 32.11 C ATOM 92 CD GLU A 8 -1.153 0.937 4.093 1.00 1.44 C ATOM 93 OE1 GLU A 8 -2.146 1.229 3.394 1.00 41.33 O ATOM 0 H GLU A 8 1.700 -2.087 4.023 1.00 11.14 H new ATOM 0 HA GLU A 8 0.802 -2.347 6.728 1.00 75.51 H new ATOM 0 HB2 GLU A 8 -0.257 -0.309 6.343 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.087 -0.237 5.220 1.00 13.23 H new ATOM 0 HG2 GLU A 8 -0.387 -0.927 3.372 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -1.735 -1.086 4.481 1.00 32.11 H new ATOM 100 N GLY A 9 -0.901 -3.777 4.411 1.00 41.22 N ATOM 101 CA GLY A 9 -2.066 -4.600 4.143 1.00 65.24 C ATOM 102 C GLY A 9 -2.307 -4.797 2.660 1.00 63.20 C ATOM 103 O GLY A 9 -3.027 -5.712 2.258 1.00 4.01 O ATOM 0 H GLY A 9 -0.183 -3.802 3.687 1.00 41.22 H new ATOM 0 HA2 GLY A 9 -1.938 -5.572 4.619 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -2.945 -4.138 4.593 1.00 65.24 H new ATOM 107 N ILE A 10 -1.707 -3.937 1.844 1.00 24.13 N ATOM 108 CA ILE A 10 -1.862 -4.021 0.397 1.00 13.42 C ATOM 109 C ILE A 10 -0.799 -4.926 -0.217 1.00 15.31 C ATOM 110 O ILE A 10 0.209 -5.239 0.417 1.00 52.41 O ATOM 111 CB ILE A 10 -1.779 -2.631 -0.260 1.00 34.13 C ATOM 112 CG1 ILE A 10 -2.364 -1.567 0.671 1.00 0.23 C ATOM 113 CG2 ILE A 10 -2.506 -2.632 -1.596 1.00 73.34 C ATOM 114 CD1 ILE A 10 -3.792 -1.847 1.086 1.00 3.24 C ATOM 0 H ILE A 10 -1.109 -3.174 2.160 1.00 24.13 H new ATOM 0 HA ILE A 10 -2.849 -4.444 0.209 1.00 13.42 H new ATOM 0 HB ILE A 10 -0.731 -2.392 -0.440 1.00 34.13 H new ATOM 0 HG12 ILE A 10 -1.742 -1.495 1.563 1.00 0.23 H new ATOM 0 HG13 ILE A 10 -2.322 -0.598 0.174 1.00 0.23 H new ATOM 0 HG21 ILE A 10 -2.438 -1.642 -2.048 1.00 73.34 H new ATOM 0 HG22 ILE A 10 -2.048 -3.366 -2.259 1.00 73.34 H new ATOM 0 HG23 ILE A 10 -3.554 -2.889 -1.440 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -4.142 -1.052 1.745 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -4.426 -1.890 0.201 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -3.838 -2.801 1.612 1.00 3.24 H new ATOM 126 N THR A 11 -1.029 -5.342 -1.459 1.00 22.22 N ATOM 127 CA THR A 11 -0.092 -6.210 -2.160 1.00 42.12 C ATOM 128 C THR A 11 0.852 -5.401 -3.042 1.00 5.54 C ATOM 129 O THR A 11 1.894 -5.897 -3.473 1.00 30.15 O ATOM 130 CB THR A 11 -0.829 -7.245 -3.031 1.00 52.23 C ATOM 131 OG1 THR A 11 -1.955 -7.771 -2.320 1.00 51.32 O ATOM 132 CG2 THR A 11 0.103 -8.380 -3.428 1.00 24.35 C ATOM 0 H THR A 11 -1.857 -5.091 -2.000 1.00 22.22 H new ATOM 0 HA THR A 11 0.486 -6.733 -1.398 1.00 42.12 H new ATOM 0 HB THR A 11 -1.173 -6.746 -3.937 1.00 52.23 H new ATOM 0 HG1 THR A 11 -2.419 -8.427 -2.881 1.00 51.32 H new ATOM 0 HG21 THR A 11 -0.440 -9.098 -4.042 1.00 24.35 H new ATOM 0 HG22 THR A 11 0.943 -7.979 -3.995 1.00 24.35 H new ATOM 0 HG23 THR A 11 0.474 -8.877 -2.531 1.00 24.35 H new ATOM 140 N LEU A 12 0.483 -4.152 -3.306 1.00 42.33 N ATOM 141 CA LEU A 12 1.298 -3.273 -4.137 1.00 52.12 C ATOM 142 C LEU A 12 2.743 -3.245 -3.646 1.00 23.43 C ATOM 143 O LEU A 12 3.050 -3.739 -2.561 1.00 15.54 O ATOM 144 CB LEU A 12 0.720 -1.856 -4.135 1.00 32.55 C ATOM 145 CG LEU A 12 -0.729 -1.723 -4.605 1.00 74.22 C ATOM 146 CD1 LEU A 12 -1.402 -0.538 -3.928 1.00 72.55 C ATOM 147 CD2 LEU A 12 -0.787 -1.578 -6.118 1.00 74.22 C ATOM 0 H LEU A 12 -0.375 -3.726 -2.957 1.00 42.33 H new ATOM 0 HA LEU A 12 1.286 -3.663 -5.155 1.00 52.12 H new ATOM 0 HB2 LEU A 12 0.791 -1.457 -3.123 1.00 32.55 H new ATOM 0 HB3 LEU A 12 1.346 -1.229 -4.769 1.00 32.55 H new ATOM 0 HG LEU A 12 -1.267 -2.629 -4.326 1.00 74.22 H new ATOM 0 HD11 LEU A 12 -2.432 -0.458 -4.274 1.00 72.55 H new ATOM 0 HD12 LEU A 12 -1.392 -0.682 -2.848 1.00 72.55 H new ATOM 0 HD13 LEU A 12 -0.864 0.377 -4.177 1.00 72.55 H new ATOM 0 HD21 LEU A 12 -1.826 -1.485 -6.435 1.00 74.22 H new ATOM 0 HD22 LEU A 12 -0.234 -0.688 -6.420 1.00 74.22 H new ATOM 0 HD23 LEU A 12 -0.343 -2.457 -6.585 1.00 74.22 H new ATOM 159 N LEU A 13 3.624 -2.663 -4.451 1.00 42.53 N ATOM 160 CA LEU A 13 5.037 -2.568 -4.099 1.00 43.11 C ATOM 161 C LEU A 13 5.255 -1.533 -3.000 1.00 14.51 C ATOM 162 O LEU A 13 5.758 -1.836 -1.918 1.00 22.33 O ATOM 163 CB LEU A 13 5.867 -2.204 -5.331 1.00 5.32 C ATOM 164 CG LEU A 13 7.123 -1.371 -5.072 1.00 14.01 C ATOM 165 CD1 LEU A 13 8.054 -2.093 -4.111 1.00 73.32 C ATOM 166 CD2 LEU A 13 7.837 -1.063 -6.380 1.00 3.10 C ATOM 0 H LEU A 13 3.385 -2.249 -5.352 1.00 42.53 H new ATOM 0 HA LEU A 13 5.360 -3.540 -3.727 1.00 43.11 H new ATOM 0 HB2 LEU A 13 6.164 -3.127 -5.830 1.00 5.32 H new ATOM 0 HB3 LEU A 13 5.229 -1.657 -6.025 1.00 5.32 H new ATOM 0 HG LEU A 13 6.823 -0.428 -4.614 1.00 14.01 H new ATOM 0 HD11 LEU A 13 8.942 -1.485 -3.939 1.00 73.32 H new ATOM 0 HD12 LEU A 13 7.540 -2.261 -3.164 1.00 73.32 H new ATOM 0 HD13 LEU A 13 8.348 -3.051 -4.540 1.00 73.32 H new ATOM 0 HD21 LEU A 13 8.728 -0.470 -6.177 1.00 3.10 H new ATOM 0 HD22 LEU A 13 8.125 -1.995 -6.866 1.00 3.10 H new ATOM 0 HD23 LEU A 13 7.170 -0.503 -7.036 1.00 3.10 H new ATOM 178 N PRO A 14 4.868 -0.280 -3.282 1.00 44.14 N ATOM 179 CA PRO A 14 5.009 0.826 -2.329 1.00 1.44 C ATOM 180 C PRO A 14 4.059 0.694 -1.143 1.00 24.23 C ATOM 181 O PRO A 14 2.894 1.083 -1.222 1.00 42.45 O ATOM 182 CB PRO A 14 4.655 2.059 -3.163 1.00 53.41 C ATOM 183 CG PRO A 14 3.774 1.544 -4.248 1.00 61.43 C ATOM 184 CD PRO A 14 4.261 0.154 -4.552 1.00 25.12 C ATOM 0 HA PRO A 14 6.006 0.862 -1.891 1.00 1.44 H new ATOM 0 HB2 PRO A 14 4.144 2.810 -2.561 1.00 53.41 H new ATOM 0 HB3 PRO A 14 5.549 2.531 -3.570 1.00 53.41 H new ATOM 0 HG2 PRO A 14 2.731 1.532 -3.931 1.00 61.43 H new ATOM 0 HG3 PRO A 14 3.831 2.180 -5.132 1.00 61.43 H new ATOM 0 HD2 PRO A 14 3.443 -0.502 -4.851 1.00 25.12 H new ATOM 0 HD3 PRO A 14 4.986 0.151 -5.366 1.00 25.12 H new ATOM 192 N LEU A 15 4.565 0.143 -0.045 1.00 25.00 N ATOM 193 CA LEU A 15 3.761 -0.040 1.158 1.00 63.21 C ATOM 194 C LEU A 15 4.401 0.663 2.352 1.00 33.43 C ATOM 195 O LEU A 15 5.580 1.017 2.319 1.00 14.01 O ATOM 196 CB LEU A 15 3.591 -1.530 1.461 1.00 13.14 C ATOM 197 CG LEU A 15 2.395 -2.216 0.801 1.00 53.31 C ATOM 198 CD1 LEU A 15 1.120 -1.929 1.579 1.00 63.42 C ATOM 199 CD2 LEU A 15 2.252 -1.766 -0.645 1.00 12.54 C ATOM 0 H LEU A 15 5.528 -0.184 0.037 1.00 25.00 H new ATOM 0 HA LEU A 15 2.781 0.402 0.981 1.00 63.21 H new ATOM 0 HB2 LEU A 15 4.498 -2.049 1.152 1.00 13.14 H new ATOM 0 HB3 LEU A 15 3.505 -1.653 2.541 1.00 13.14 H new ATOM 0 HG LEU A 15 2.568 -3.292 0.809 1.00 53.31 H new ATOM 0 HD11 LEU A 15 0.279 -2.425 1.095 1.00 63.42 H new ATOM 0 HD12 LEU A 15 1.224 -2.302 2.598 1.00 63.42 H new ATOM 0 HD13 LEU A 15 0.942 -0.854 1.603 1.00 63.42 H new ATOM 0 HD21 LEU A 15 1.395 -2.265 -1.098 1.00 12.54 H new ATOM 0 HD22 LEU A 15 2.102 -0.687 -0.677 1.00 12.54 H new ATOM 0 HD23 LEU A 15 3.156 -2.023 -1.197 1.00 12.54 H new ATOM 211 N CYS A 16 3.616 0.861 3.405 1.00 61.13 N ATOM 212 CA CYS A 16 4.105 1.520 4.611 1.00 24.35 C ATOM 213 C CYS A 16 5.208 0.697 5.271 1.00 71.34 C ATOM 214 O CYS A 16 5.300 -0.514 5.069 1.00 1.25 O ATOM 215 CB CYS A 16 2.957 1.739 5.598 1.00 2.42 C ATOM 216 SG CYS A 16 3.339 2.920 6.931 1.00 15.21 S ATOM 0 H CYS A 16 2.638 0.575 3.448 1.00 61.13 H new ATOM 0 HA CYS A 16 4.519 2.487 4.325 1.00 24.35 H new ATOM 0 HB2 CYS A 16 2.084 2.095 5.051 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.686 0.781 6.042 1.00 2.42 H new ATOM 0 HG CYS A 16 2.278 3.112 7.658 1.00 15.21 H new ATOM 221 N PHE A 17 6.043 1.364 6.060 1.00 24.31 N ATOM 222 CA PHE A 17 7.141 0.696 6.749 1.00 63.23 C ATOM 223 C PHE A 17 6.615 -0.224 7.847 1.00 60.43 C ATOM 224 O PHE A 17 5.433 -0.188 8.189 1.00 41.01 O ATOM 225 CB PHE A 17 8.098 1.729 7.349 1.00 2.55 C ATOM 226 CG PHE A 17 9.228 2.103 6.433 1.00 51.31 C ATOM 227 CD1 PHE A 17 9.462 3.429 6.105 1.00 45.30 C ATOM 228 CD2 PHE A 17 10.055 1.128 5.899 1.00 20.24 C ATOM 229 CE1 PHE A 17 10.501 3.776 5.262 1.00 71.32 C ATOM 230 CE2 PHE A 17 11.096 1.470 5.056 1.00 71.33 C ATOM 231 CZ PHE A 17 11.318 2.795 4.736 1.00 34.13 C ATOM 0 H PHE A 17 5.981 2.366 6.238 1.00 24.31 H new ATOM 0 HA PHE A 17 7.680 0.091 6.020 1.00 63.23 H new ATOM 0 HB2 PHE A 17 7.536 2.627 7.605 1.00 2.55 H new ATOM 0 HB3 PHE A 17 8.509 1.335 8.278 1.00 2.55 H new ATOM 0 HD1 PHE A 17 8.825 4.200 6.513 1.00 45.30 H new ATOM 0 HD2 PHE A 17 9.885 0.090 6.144 1.00 20.24 H new ATOM 0 HE1 PHE A 17 10.674 4.813 5.015 1.00 71.32 H new ATOM 0 HE2 PHE A 17 11.735 0.701 4.648 1.00 71.33 H new ATOM 0 HZ PHE A 17 12.129 3.063 4.075 1.00 34.13 H new ATOM 241 N LYS A 18 7.501 -1.048 8.395 1.00 1.21 N ATOM 242 CA LYS A 18 7.128 -1.979 9.454 1.00 62.13 C ATOM 243 C LYS A 18 6.771 -1.230 10.734 1.00 15.42 C ATOM 244 O LYS A 18 5.663 -1.343 11.259 1.00 3.42 O ATOM 245 CB LYS A 18 8.272 -2.959 9.726 1.00 0.31 C ATOM 246 CG LYS A 18 8.347 -3.420 11.171 1.00 31.53 C ATOM 247 CD LYS A 18 9.258 -4.627 11.324 1.00 52.31 C ATOM 248 CE LYS A 18 9.004 -5.353 12.636 1.00 61.14 C ATOM 249 NZ LYS A 18 9.767 -6.629 12.720 1.00 1.02 N1+ ATOM 0 H LYS A 18 8.483 -1.090 8.123 1.00 1.21 H new ATOM 0 HA LYS A 18 6.252 -2.536 9.123 1.00 62.13 H new ATOM 0 HB2 LYS A 18 8.154 -3.830 9.081 1.00 0.31 H new ATOM 0 HB3 LYS A 18 9.216 -2.487 9.455 1.00 0.31 H new ATOM 0 HG2 LYS A 18 8.713 -2.605 11.795 1.00 31.53 H new ATOM 0 HG3 LYS A 18 7.347 -3.670 11.527 1.00 31.53 H new ATOM 0 HD2 LYS A 18 9.099 -5.312 10.491 1.00 52.31 H new ATOM 0 HD3 LYS A 18 10.299 -4.307 11.280 1.00 52.31 H new ATOM 0 HE2 LYS A 18 9.283 -4.707 13.468 1.00 61.14 H new ATOM 0 HE3 LYS A 18 7.938 -5.560 12.736 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 9.567 -7.094 13.629 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 9.482 -7.256 11.940 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 10.785 -6.430 12.650 1.00 1.02 H new ATOM 263 N PRO A 19 7.730 -0.447 11.250 1.00 32.10 N ATOM 264 CA PRO A 19 7.539 0.337 12.474 1.00 3.04 C ATOM 265 C PRO A 19 6.564 1.493 12.276 1.00 51.54 C ATOM 266 O PRO A 19 5.732 1.770 13.140 1.00 31.43 O ATOM 267 CB PRO A 19 8.942 0.867 12.778 1.00 72.15 C ATOM 268 CG PRO A 19 9.632 0.893 11.458 1.00 62.23 C ATOM 269 CD PRO A 19 9.074 -0.265 10.677 1.00 70.32 C ATOM 0 HA PRO A 19 7.111 -0.261 13.278 1.00 3.04 H new ATOM 0 HB2 PRO A 19 8.902 1.861 13.223 1.00 72.15 H new ATOM 0 HB3 PRO A 19 9.464 0.222 13.485 1.00 72.15 H new ATOM 0 HG2 PRO A 19 9.451 1.836 10.941 1.00 62.23 H new ATOM 0 HG3 PRO A 19 10.711 0.798 11.580 1.00 62.23 H new ATOM 0 HD2 PRO A 19 9.030 -0.046 9.610 1.00 70.32 H new ATOM 0 HD3 PRO A 19 9.685 -1.160 10.794 1.00 70.32 H new ATOM 277 N ILE A 20 6.672 2.163 11.133 1.00 72.31 N ATOM 278 CA ILE A 20 5.798 3.287 10.822 1.00 33.31 C ATOM 279 C ILE A 20 4.345 2.840 10.710 1.00 13.21 C ATOM 280 O ILE A 20 3.422 3.629 10.919 1.00 71.52 O ATOM 281 CB ILE A 20 6.214 3.977 9.510 1.00 73.31 C ATOM 282 CG1 ILE A 20 7.703 4.327 9.541 1.00 10.13 C ATOM 283 CG2 ILE A 20 5.375 5.225 9.278 1.00 33.12 C ATOM 284 CD1 ILE A 20 8.072 5.296 10.642 1.00 61.13 C ATOM 0 H ILE A 20 7.356 1.947 10.408 1.00 72.31 H new ATOM 0 HA ILE A 20 5.894 3.997 11.643 1.00 33.31 H new ATOM 0 HB ILE A 20 6.040 3.288 8.684 1.00 73.31 H new ATOM 0 HG12 ILE A 20 8.281 3.411 9.665 1.00 10.13 H new ATOM 0 HG13 ILE A 20 7.987 4.756 8.580 1.00 10.13 H new ATOM 0 HG21 ILE A 20 5.681 5.701 8.347 1.00 33.12 H new ATOM 0 HG22 ILE A 20 4.322 4.949 9.216 1.00 33.12 H new ATOM 0 HG23 ILE A 20 5.520 5.920 10.105 1.00 33.12 H new ATOM 0 HD11 ILE A 20 9.142 5.499 10.604 1.00 61.13 H new ATOM 0 HD12 ILE A 20 7.521 6.227 10.507 1.00 61.13 H new ATOM 0 HD13 ILE A 20 7.819 4.861 11.609 1.00 61.13 H new ATOM 296 N CYS A 21 4.147 1.567 10.381 1.00 45.53 N ATOM 297 CA CYS A 21 2.806 1.013 10.242 1.00 4.24 C ATOM 298 C CYS A 21 2.757 -0.425 10.752 1.00 2.02 C ATOM 299 O CYS A 21 3.067 -1.365 10.019 1.00 61.32 O ATOM 300 CB CYS A 21 2.359 1.062 8.780 1.00 73.55 C ATOM 301 SG CYS A 21 2.380 2.733 8.052 1.00 24.15 S ATOM 0 H CYS A 21 4.899 0.900 10.206 1.00 45.53 H new ATOM 0 HA CYS A 21 2.126 1.618 10.843 1.00 4.24 H new ATOM 0 HB2 CYS A 21 3.007 0.412 8.191 1.00 73.55 H new ATOM 0 HB3 CYS A 21 1.350 0.658 8.706 1.00 73.55 H new ATOM 0 HG CYS A 21 3.505 2.920 7.428 1.00 24.15 H new ATOM 306 N ILE A 22 2.364 -0.587 12.011 1.00 3.24 N ATOM 307 CA ILE A 22 2.273 -1.909 12.617 1.00 15.53 C ATOM 308 C ILE A 22 0.855 -2.462 12.520 1.00 20.44 C ATOM 309 O ILE A 22 -0.124 -1.789 12.844 1.00 73.33 O ATOM 310 CB ILE A 22 2.700 -1.881 14.097 1.00 22.41 C ATOM 311 CG1 ILE A 22 3.915 -0.968 14.282 1.00 4.40 C ATOM 312 CG2 ILE A 22 3.009 -3.288 14.586 1.00 13.45 C ATOM 313 CD1 ILE A 22 4.416 -0.911 15.707 1.00 41.44 C ATOM 0 H ILE A 22 2.104 0.180 12.631 1.00 3.24 H new ATOM 0 HA ILE A 22 2.952 -2.557 12.063 1.00 15.53 H new ATOM 0 HB ILE A 22 1.876 -1.484 14.690 1.00 22.41 H new ATOM 0 HG12 ILE A 22 4.721 -1.314 13.636 1.00 4.40 H new ATOM 0 HG13 ILE A 22 3.655 0.039 13.956 1.00 4.40 H new ATOM 0 HG21 ILE A 22 3.309 -3.252 15.633 1.00 13.45 H new ATOM 0 HG22 ILE A 22 2.121 -3.912 14.485 1.00 13.45 H new ATOM 0 HG23 ILE A 22 3.819 -3.710 13.991 1.00 13.45 H new ATOM 0 HD11 ILE A 22 5.278 -0.246 15.763 1.00 41.44 H new ATOM 0 HD12 ILE A 22 3.625 -0.536 16.356 1.00 41.44 H new ATOM 0 HD13 ILE A 22 4.707 -1.910 16.031 1.00 41.44 H new ATOM 325 N PRO A 23 0.739 -3.719 12.066 1.00 3.11 N ATOM 326 CA PRO A 23 -0.555 -4.391 11.918 1.00 22.31 C ATOM 327 C PRO A 23 -1.197 -4.715 13.263 1.00 64.35 C ATOM 328 O PRO A 23 -2.422 -4.714 13.394 1.00 64.41 O ATOM 329 CB PRO A 23 -0.201 -5.680 11.171 1.00 71.00 C ATOM 330 CG PRO A 23 1.227 -5.934 11.508 1.00 71.35 C ATOM 331 CD PRO A 23 1.863 -4.580 11.662 1.00 74.24 C ATOM 0 HA PRO A 23 -1.282 -3.766 11.399 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -0.836 -6.508 11.488 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -0.340 -5.565 10.096 1.00 71.00 H new ATOM 0 HG2 PRO A 23 1.314 -6.513 12.427 1.00 71.35 H new ATOM 0 HG3 PRO A 23 1.717 -6.508 10.722 1.00 71.35 H new ATOM 0 HD2 PRO A 23 2.652 -4.590 12.414 1.00 74.24 H new ATOM 0 HD3 PRO A 23 2.315 -4.240 10.730 1.00 74.24 H new ATOM 339 N THR A 24 -0.363 -4.990 14.261 1.00 35.23 N ATOM 340 CA THR A 24 -0.850 -5.315 15.596 1.00 52.02 C ATOM 341 C THR A 24 -1.801 -4.241 16.111 1.00 41.21 C ATOM 342 O THR A 24 -2.639 -4.502 16.975 1.00 51.11 O ATOM 343 CB THR A 24 0.312 -5.478 16.593 1.00 24.44 C ATOM 344 OG1 THR A 24 -0.164 -6.065 17.809 1.00 60.50 O ATOM 345 CG2 THR A 24 0.961 -4.135 16.892 1.00 2.22 C ATOM 0 H THR A 24 0.653 -4.994 14.170 1.00 35.23 H new ATOM 0 HA THR A 24 -1.385 -6.261 15.516 1.00 52.02 H new ATOM 0 HB THR A 24 1.059 -6.132 16.143 1.00 24.44 H new ATOM 0 HG1 THR A 24 0.581 -6.167 18.437 1.00 60.50 H new ATOM 0 HG21 THR A 24 1.779 -4.275 17.599 1.00 2.22 H new ATOM 0 HG22 THR A 24 1.349 -3.705 15.969 1.00 2.22 H new ATOM 0 HG23 THR A 24 0.221 -3.461 17.323 1.00 2.22 H new ATOM 353 N LEU A 25 -1.666 -3.032 15.577 1.00 73.44 N ATOM 354 CA LEU A 25 -2.514 -1.917 15.983 1.00 11.53 C ATOM 355 C LEU A 25 -3.987 -2.312 15.946 1.00 74.14 C ATOM 356 O LEU A 25 -4.379 -3.281 15.295 1.00 21.24 O ATOM 357 CB LEU A 25 -2.275 -0.711 15.074 1.00 35.20 C ATOM 358 CG LEU A 25 -1.417 0.411 15.659 1.00 34.14 C ATOM 359 CD1 LEU A 25 0.038 0.241 15.249 1.00 23.31 C ATOM 360 CD2 LEU A 25 -1.941 1.770 15.218 1.00 13.33 C ATOM 0 H LEU A 25 -0.977 -2.799 14.862 1.00 73.44 H new ATOM 0 HA LEU A 25 -2.254 -1.649 17.007 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -1.803 -1.061 14.156 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -3.243 -0.294 14.796 1.00 35.20 H new ATOM 0 HG LEU A 25 -1.476 0.356 16.746 1.00 34.14 H new ATOM 0 HD11 LEU A 25 0.633 1.049 15.675 1.00 23.31 H new ATOM 0 HD12 LEU A 25 0.410 -0.716 15.616 1.00 23.31 H new ATOM 0 HD13 LEU A 25 0.115 0.268 14.162 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -1.318 2.556 15.644 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -1.914 1.835 14.130 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -2.967 1.894 15.563 1.00 13.33 H new ATOM 372 N PRO A 26 -4.824 -1.544 16.659 1.00 73.52 N ATOM 373 CA PRO A 26 -6.267 -1.792 16.721 1.00 3.22 C ATOM 374 C PRO A 26 -6.965 -1.495 15.398 1.00 5.35 C ATOM 375 O PRO A 26 -6.394 -0.888 14.491 1.00 41.33 O ATOM 376 CB PRO A 26 -6.747 -0.827 17.808 1.00 25.40 C ATOM 377 CG PRO A 26 -5.738 0.270 17.812 1.00 11.45 C ATOM 378 CD PRO A 26 -4.426 -0.373 17.459 1.00 24.41 C ATOM 0 HA PRO A 26 -6.491 -2.838 16.931 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -7.745 -0.447 17.588 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -6.801 -1.319 18.779 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -6.000 1.044 17.090 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -5.687 0.750 18.789 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -3.787 0.303 16.891 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -3.869 -0.665 18.349 1.00 24.41 H new ATOM 386 N PRO A 27 -8.228 -1.930 15.283 1.00 30.52 N ATOM 387 CA PRO A 27 -9.030 -1.720 14.074 1.00 3.15 C ATOM 388 C PRO A 27 -9.413 -0.257 13.879 1.00 53.11 C ATOM 389 O PRO A 27 -9.014 0.609 14.659 1.00 12.54 O ATOM 390 CB PRO A 27 -10.278 -2.571 14.325 1.00 62.32 C ATOM 391 CG PRO A 27 -10.383 -2.662 15.808 1.00 12.35 C ATOM 392 CD PRO A 27 -8.971 -2.660 16.324 1.00 13.31 C ATOM 0 HA PRO A 27 -8.485 -1.993 13.170 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -11.166 -2.109 13.893 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -10.181 -3.558 13.874 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -10.947 -1.821 16.212 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -10.907 -3.570 16.107 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -8.898 -2.165 17.292 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -8.589 -3.673 16.455 1.00 13.31 H new ATOM 400 N LEU A 28 -10.189 0.012 12.835 1.00 52.22 N ATOM 401 CA LEU A 28 -10.627 1.372 12.538 1.00 63.02 C ATOM 402 C LEU A 28 -12.144 1.490 12.643 1.00 11.23 C ATOM 403 O LEU A 28 -12.759 2.333 11.989 1.00 22.14 O ATOM 404 CB LEU A 28 -10.168 1.782 11.138 1.00 52.01 C ATOM 405 CG LEU A 28 -9.984 3.282 10.904 1.00 52.11 C ATOM 406 CD1 LEU A 28 -8.871 3.827 11.785 1.00 54.41 C ATOM 407 CD2 LEU A 28 -9.693 3.561 9.437 1.00 1.33 C ATOM 0 H LEU A 28 -10.528 -0.693 12.180 1.00 52.22 H new ATOM 0 HA LEU A 28 -10.177 2.041 13.272 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -9.222 1.283 10.927 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -10.894 1.408 10.416 1.00 52.01 H new ATOM 0 HG LEU A 28 -10.911 3.789 11.172 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -8.755 4.896 11.605 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -9.122 3.661 12.833 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -7.938 3.316 11.550 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -9.565 4.633 9.289 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -8.781 3.042 9.142 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -10.525 3.207 8.827 1.00 1.33 H new ATOM 419 N THR A 29 -12.744 0.641 13.472 1.00 54.15 N ATOM 420 CA THR A 29 -14.188 0.651 13.664 1.00 42.35 C ATOM 421 C THR A 29 -14.626 1.859 14.484 1.00 42.22 C ATOM 422 O THR A 29 -15.709 2.404 14.275 1.00 4.55 O ATOM 423 CB THR A 29 -14.671 -0.633 14.364 1.00 35.23 C ATOM 424 OG1 THR A 29 -16.098 -0.621 14.482 1.00 34.35 O ATOM 425 CG2 THR A 29 -14.045 -0.765 15.744 1.00 54.42 C ATOM 0 H THR A 29 -12.251 -0.063 14.021 1.00 54.15 H new ATOM 0 HA THR A 29 -14.638 0.706 12.673 1.00 42.35 H new ATOM 0 HB THR A 29 -14.364 -1.486 13.759 1.00 35.23 H new ATOM 0 HG1 THR A 29 -16.396 -1.442 14.927 1.00 34.35 H new ATOM 0 HG21 THR A 29 -14.401 -1.679 16.219 1.00 54.42 H new ATOM 0 HG22 THR A 29 -12.960 -0.804 15.649 1.00 54.42 H new ATOM 0 HG23 THR A 29 -14.325 0.094 16.354 1.00 54.42 H new ATOM 433 N GLY A 30 -13.775 2.273 15.419 1.00 5.11 N ATOM 434 CA GLY A 30 -14.093 3.415 16.256 1.00 14.12 C ATOM 435 C GLY A 30 -14.300 4.684 15.453 1.00 72.32 C ATOM 436 O GLY A 30 -14.907 5.639 15.934 1.00 71.11 O ATOM 0 H GLY A 30 -12.873 1.838 15.611 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -14.995 3.201 16.830 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -13.288 3.571 16.974 1.00 14.12 H new ATOM 440 N GLY A 31 -13.794 4.694 14.224 1.00 25.30 N ATOM 441 CA GLY A 31 -13.935 5.860 13.372 1.00 65.12 C ATOM 442 C GLY A 31 -14.843 5.605 12.185 1.00 75.03 C ATOM 443 O GLY A 31 -14.490 5.912 11.046 1.00 24.12 O ATOM 0 H GLY A 31 -13.288 3.915 13.803 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -14.333 6.688 13.958 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -12.952 6.166 13.014 1.00 65.12 H new ATOM 447 N HIS A 32 -16.017 5.039 12.451 1.00 15.21 N ATOM 448 CA HIS A 32 -16.978 4.741 11.395 1.00 61.41 C ATOM 449 C HIS A 32 -17.775 5.987 11.019 1.00 51.14 C ATOM 450 O HIS A 32 -18.912 6.163 11.456 1.00 20.32 O ATOM 451 CB HIS A 32 -17.928 3.629 11.840 1.00 71.20 C ATOM 452 CG HIS A 32 -18.672 2.989 10.709 1.00 34.13 C ATOM 453 ND1 HIS A 32 -19.969 3.322 10.378 1.00 74.11 N ATOM 454 CD2 HIS A 32 -18.295 2.032 9.829 1.00 35.11 C ATOM 455 CE1 HIS A 32 -20.357 2.596 9.344 1.00 12.22 C ATOM 456 NE2 HIS A 32 -19.359 1.806 8.992 1.00 11.43 N ATOM 0 H HIS A 32 -16.325 4.778 13.388 1.00 15.21 H new ATOM 0 HA HIS A 32 -16.425 4.406 10.518 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -17.358 2.865 12.368 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -18.646 4.038 12.551 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -17.335 1.538 9.792 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -21.325 2.641 8.868 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -19.376 1.136 8.223 1.00 11.43 H new ATOM 464 N ALA A 33 -17.171 6.847 10.206 1.00 32.43 N ATOM 465 CA ALA A 33 -17.824 8.075 9.770 1.00 33.44 C ATOM 466 C ALA A 33 -19.054 7.771 8.921 1.00 13.02 C ATOM 467 O ALA A 33 -19.813 8.673 8.565 1.00 74.44 O ATOM 468 CB ALA A 33 -16.848 8.946 8.995 1.00 33.01 C ATOM 0 H ALA A 33 -16.230 6.716 9.836 1.00 32.43 H new ATOM 0 HA ALA A 33 -18.152 8.617 10.657 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -17.350 9.859 8.676 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -16.002 9.201 9.633 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -16.492 8.403 8.120 1.00 33.01 H new TER 474 ALA A 33