USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 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 OE1 :...(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU OE1 :(NH2R) USER MOD Set 1.1: A 16 CYS SG : rot 170:sc= -21! USER MOD Set 1.2: A 21 CYS SG : rot 92:sc= -22! USER MOD Single : A 1 GLY N :NH3+ 160:sc= -0.0897 (180deg=-0.192) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -0.0376 (180deg=-0.18) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0143 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 1.279 0.264 0.048 1.00 62.34 N ATOM 2 CA GLY A 1 2.035 0.274 -1.191 1.00 74.25 C ATOM 3 C GLY A 1 2.176 1.666 -1.773 1.00 11.45 C ATOM 4 O GLY A 1 1.519 2.004 -2.758 1.00 74.31 O ATOM 0 H2 GLY A 1 0.920 -0.695 0.228 1.00 62.34 H new ATOM 0 HA2 GLY A 1 3.026 -0.144 -1.012 1.00 74.25 H new ATOM 0 HA3 GLY A 1 1.543 -0.372 -1.918 1.00 74.25 H new ATOM 8 N VAL A 2 3.034 2.477 -1.163 1.00 3.20 N ATOM 9 CA VAL A 2 3.259 3.841 -1.627 1.00 22.34 C ATOM 10 C VAL A 2 4.656 4.325 -1.256 1.00 42.34 C ATOM 11 O VAL A 2 5.356 4.924 -2.074 1.00 30.45 O ATOM 12 CB VAL A 2 2.218 4.812 -1.040 1.00 63.42 C ATOM 13 CG1 VAL A 2 0.869 4.624 -1.718 1.00 34.40 C ATOM 14 CG2 VAL A 2 2.099 4.619 0.464 1.00 0.11 C ATOM 0 H VAL A 2 3.585 2.213 -0.346 1.00 3.20 H new ATOM 0 HA VAL A 2 3.160 3.826 -2.712 1.00 22.34 H new ATOM 0 HB VAL A 2 2.552 5.832 -1.228 1.00 63.42 H new ATOM 0 HG11 VAL A 2 0.147 5.319 -1.290 1.00 34.40 H new ATOM 0 HG12 VAL A 2 0.969 4.817 -2.786 1.00 34.40 H new ATOM 0 HG13 VAL A 2 0.524 3.602 -1.564 1.00 34.40 H new ATOM 0 HG21 VAL A 2 1.359 5.313 0.862 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.788 3.596 0.676 1.00 0.11 H new ATOM 0 HG23 VAL A 2 3.064 4.809 0.933 1.00 0.11 H new ATOM 24 N LEU A 3 5.057 4.062 -0.017 1.00 3.24 N ATOM 25 CA LEU A 3 6.372 4.470 0.465 1.00 4.33 C ATOM 26 C LEU A 3 6.572 4.057 1.919 1.00 31.14 C ATOM 27 O LEU A 3 5.665 4.182 2.741 1.00 61.12 O ATOM 28 CB LEU A 3 6.541 5.984 0.325 1.00 32.30 C ATOM 29 CG LEU A 3 7.658 6.614 1.158 1.00 12.33 C ATOM 30 CD1 LEU A 3 9.008 6.037 0.765 1.00 51.20 C ATOM 31 CD2 LEU A 3 7.655 8.128 0.995 1.00 22.20 C ATOM 0 H LEU A 3 4.490 3.568 0.672 1.00 3.24 H new ATOM 0 HA LEU A 3 7.126 3.969 -0.142 1.00 4.33 H new ATOM 0 HB2 LEU A 3 6.724 6.214 -0.725 1.00 32.30 H new ATOM 0 HB3 LEU A 3 5.599 6.461 0.596 1.00 32.30 H new ATOM 0 HG LEU A 3 7.478 6.380 2.207 1.00 12.33 H new ATOM 0 HD11 LEU A 3 9.790 6.498 1.369 1.00 51.20 H new ATOM 0 HD12 LEU A 3 9.006 4.960 0.933 1.00 51.20 H new ATOM 0 HD13 LEU A 3 9.197 6.239 -0.289 1.00 51.20 H new ATOM 0 HD21 LEU A 3 8.456 8.560 1.595 1.00 22.20 H new ATOM 0 HD22 LEU A 3 7.810 8.381 -0.054 1.00 22.20 H new ATOM 0 HD23 LEU A 3 6.697 8.528 1.327 1.00 22.20 H new ATOM 43 N GLY A 4 7.768 3.565 2.231 1.00 61.02 N ATOM 44 CA GLY A 4 8.066 3.143 3.587 1.00 4.32 C ATOM 45 C GLY A 4 9.009 1.957 3.631 1.00 61.44 C ATOM 46 O GLY A 4 9.992 1.910 2.892 1.00 63.24 O ATOM 0 H GLY A 4 8.535 3.451 1.569 1.00 61.02 H new ATOM 0 HA2 GLY A 4 8.508 3.975 4.134 1.00 4.32 H new ATOM 0 HA3 GLY A 4 7.138 2.884 4.096 1.00 4.32 H new ATOM 50 N ASN A 5 8.711 0.998 4.501 1.00 14.04 N ATOM 51 CA ASN A 5 9.542 -0.193 4.640 1.00 32.54 C ATOM 52 C ASN A 5 8.685 -1.455 4.658 1.00 3.12 C ATOM 53 O ASN A 5 8.865 -2.351 3.833 1.00 64.31 O ATOM 54 CB ASN A 5 10.376 -0.111 5.920 1.00 63.13 C ATOM 55 CG ASN A 5 11.179 -1.373 6.168 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.758 -1.946 5.245 1.00 21.44 O ATOM 57 ND2 ASN A 5 11.217 -1.814 7.421 1.00 5.14 N ATOM 0 H ASN A 5 7.901 1.022 5.120 1.00 14.04 H new ATOM 0 HA ASN A 5 10.211 -0.242 3.781 1.00 32.54 H new ATOM 0 HB2 ASN A 5 11.053 0.741 5.855 1.00 63.13 H new ATOM 0 HB3 ASN A 5 9.717 0.070 6.769 1.00 63.13 H new ATOM 0 HD21 ASN A 5 11.741 -2.659 7.649 1.00 5.14 H new ATOM 0 HD22 ASN A 5 10.722 -1.307 8.155 1.00 5.14 H new ATOM 64 N ASP A 6 7.754 -1.517 5.602 1.00 35.02 N ATOM 65 CA ASP A 6 6.867 -2.669 5.727 1.00 35.45 C ATOM 66 C ASP A 6 6.099 -2.907 4.431 1.00 42.10 C ATOM 67 O ASP A 6 6.274 -2.181 3.452 1.00 34.45 O ATOM 68 CB ASP A 6 5.888 -2.462 6.884 1.00 42.25 C ATOM 69 CG ASP A 6 5.506 -3.765 7.559 1.00 51.25 C ATOM 70 OD1 ASP A 6 4.441 -4.321 7.217 1.00 73.53 O ATOM 71 OD2 ASP A 6 6.273 -4.229 8.428 1.00 43.20 O1- ATOM 0 H ASP A 6 7.593 -0.784 6.293 1.00 35.02 H new ATOM 0 HA ASP A 6 7.479 -3.547 5.932 1.00 35.45 H new ATOM 0 HB2 ASP A 6 6.335 -1.793 7.619 1.00 42.25 H new ATOM 0 HB3 ASP A 6 4.989 -1.972 6.512 1.00 42.25 H new ATOM 76 N ALA A 7 5.250 -3.929 4.431 1.00 75.22 N ATOM 77 CA ALA A 7 4.455 -4.262 3.255 1.00 14.22 C ATOM 78 C ALA A 7 2.966 -4.080 3.530 1.00 42.45 C ATOM 79 O ALA A 7 2.435 -4.620 4.499 1.00 44.53 O ATOM 80 CB ALA A 7 4.742 -5.688 2.811 1.00 62.52 C ATOM 0 H ALA A 7 5.095 -4.541 5.232 1.00 75.22 H new ATOM 0 HA ALA A 7 4.735 -3.580 2.452 1.00 14.22 H new ATOM 0 HB1 ALA A 7 4.142 -5.923 1.932 1.00 62.52 H new ATOM 0 HB2 ALA A 7 5.799 -5.787 2.565 1.00 62.52 H new ATOM 0 HB3 ALA A 7 4.491 -6.378 3.617 1.00 62.52 H new ATOM 86 N GLU A 8 2.300 -3.315 2.670 1.00 11.14 N ATOM 87 CA GLU A 8 0.872 -3.062 2.823 1.00 75.51 C ATOM 88 C GLU A 8 0.050 -4.160 2.153 1.00 42.04 C ATOM 89 O GLU A 8 -1.175 -4.075 2.078 1.00 2.14 O ATOM 90 CB GLU A 8 0.506 -1.701 2.227 1.00 13.23 C ATOM 91 CG GLU A 8 0.188 -1.751 0.743 1.00 32.11 C ATOM 92 CD GLU A 8 -0.157 -0.389 0.173 1.00 1.44 C ATOM 93 OE1 GLU A 8 0.083 0.622 0.865 1.00 41.33 O ATOM 0 H GLU A 8 2.726 -2.861 1.862 1.00 11.14 H new ATOM 0 HA GLU A 8 0.642 -3.058 3.888 1.00 75.51 H new ATOM 0 HB2 GLU A 8 -0.356 -1.300 2.761 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.332 -1.009 2.390 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.044 -2.159 0.206 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.647 -2.432 0.577 1.00 32.11 H new ATOM 100 N GLY A 9 0.735 -5.191 1.667 1.00 41.22 N ATOM 101 CA GLY A 9 0.053 -6.290 1.009 1.00 65.24 C ATOM 102 C GLY A 9 0.549 -6.516 -0.405 1.00 63.20 C ATOM 103 O GLY A 9 -0.144 -7.121 -1.224 1.00 4.01 O ATOM 0 H GLY A 9 1.749 -5.285 1.717 1.00 41.22 H new ATOM 0 HA2 GLY A 9 0.194 -7.201 1.590 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -1.018 -6.088 0.987 1.00 65.24 H new ATOM 107 N ILE A 10 1.751 -6.029 -0.694 1.00 24.13 N ATOM 108 CA ILE A 10 2.338 -6.182 -2.020 1.00 13.42 C ATOM 109 C ILE A 10 3.729 -6.801 -1.937 1.00 15.31 C ATOM 110 O ILE A 10 4.356 -6.808 -0.877 1.00 52.41 O ATOM 111 CB ILE A 10 2.433 -4.830 -2.752 1.00 34.13 C ATOM 112 CG1 ILE A 10 1.232 -3.950 -2.401 1.00 0.23 C ATOM 113 CG2 ILE A 10 2.515 -5.047 -4.256 1.00 73.34 C ATOM 114 CD1 ILE A 10 -0.101 -4.585 -2.730 1.00 3.24 C ATOM 0 H ILE A 10 2.337 -5.525 -0.028 1.00 24.13 H new ATOM 0 HA ILE A 10 1.681 -6.845 -2.582 1.00 13.42 H new ATOM 0 HB ILE A 10 3.340 -4.321 -2.427 1.00 34.13 H new ATOM 0 HG12 ILE A 10 1.261 -3.718 -1.336 1.00 0.23 H new ATOM 0 HG13 ILE A 10 1.316 -3.004 -2.936 1.00 0.23 H new ATOM 0 HG21 ILE A 10 2.582 -4.083 -4.760 1.00 73.34 H new ATOM 0 HG22 ILE A 10 3.399 -5.641 -4.490 1.00 73.34 H new ATOM 0 HG23 ILE A 10 1.623 -5.573 -4.597 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -0.906 -3.904 -2.454 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -0.151 -4.792 -3.799 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -0.207 -5.517 -2.174 1.00 3.24 H new ATOM 126 N THR A 11 4.208 -7.319 -3.063 1.00 22.22 N ATOM 127 CA THR A 11 5.526 -7.940 -3.119 1.00 42.12 C ATOM 128 C THR A 11 6.599 -6.920 -3.482 1.00 5.54 C ATOM 129 O THR A 11 7.781 -7.121 -3.199 1.00 30.15 O ATOM 130 CB THR A 11 5.561 -9.092 -4.142 1.00 52.23 C ATOM 131 OG1 THR A 11 4.485 -10.002 -3.892 1.00 51.32 O ATOM 132 CG2 THR A 11 6.887 -9.834 -4.074 1.00 24.35 C ATOM 0 H THR A 11 3.703 -7.321 -3.949 1.00 22.22 H new ATOM 0 HA THR A 11 5.730 -8.340 -2.126 1.00 42.12 H new ATOM 0 HB THR A 11 5.451 -8.667 -5.140 1.00 52.23 H new ATOM 0 HG1 THR A 11 4.513 -10.730 -4.547 1.00 51.32 H new ATOM 0 HG21 THR A 11 6.889 -10.643 -4.805 1.00 24.35 H new ATOM 0 HG22 THR A 11 7.702 -9.144 -4.294 1.00 24.35 H new ATOM 0 HG23 THR A 11 7.022 -10.248 -3.075 1.00 24.35 H new ATOM 140 N LEU A 12 6.182 -5.826 -4.109 1.00 42.33 N ATOM 141 CA LEU A 12 7.108 -4.773 -4.510 1.00 52.12 C ATOM 142 C LEU A 12 7.985 -4.344 -3.338 1.00 23.43 C ATOM 143 O LEU A 12 7.655 -4.595 -2.178 1.00 15.54 O ATOM 144 CB LEU A 12 6.338 -3.569 -5.054 1.00 32.55 C ATOM 145 CG LEU A 12 5.345 -3.860 -6.180 1.00 74.22 C ATOM 146 CD1 LEU A 12 4.193 -2.868 -6.145 1.00 72.55 C ATOM 147 CD2 LEU A 12 6.044 -3.822 -7.531 1.00 74.22 C ATOM 0 H LEU A 12 5.208 -5.645 -4.351 1.00 42.33 H new ATOM 0 HA LEU A 12 7.752 -5.169 -5.295 1.00 52.12 H new ATOM 0 HB2 LEU A 12 5.796 -3.107 -4.229 1.00 32.55 H new ATOM 0 HB3 LEU A 12 7.059 -2.834 -5.413 1.00 32.55 H new ATOM 0 HG LEU A 12 4.940 -4.861 -6.032 1.00 74.22 H new ATOM 0 HD11 LEU A 12 3.497 -3.091 -6.953 1.00 72.55 H new ATOM 0 HD12 LEU A 12 3.676 -2.945 -5.189 1.00 72.55 H new ATOM 0 HD13 LEU A 12 4.580 -1.856 -6.268 1.00 72.55 H new ATOM 0 HD21 LEU A 12 5.322 -4.031 -8.320 1.00 74.22 H new ATOM 0 HD22 LEU A 12 6.478 -2.835 -7.689 1.00 74.22 H new ATOM 0 HD23 LEU A 12 6.834 -4.573 -7.553 1.00 74.22 H new ATOM 159 N LEU A 13 9.100 -3.692 -3.647 1.00 42.53 N ATOM 160 CA LEU A 13 10.024 -3.225 -2.619 1.00 43.11 C ATOM 161 C LEU A 13 9.449 -2.022 -1.878 1.00 14.51 C ATOM 162 O LEU A 13 9.255 -2.046 -0.662 1.00 22.33 O ATOM 163 CB LEU A 13 11.370 -2.857 -3.245 1.00 5.32 C ATOM 164 CG LEU A 13 12.143 -1.729 -2.560 1.00 14.01 C ATOM 165 CD1 LEU A 13 12.411 -2.074 -1.103 1.00 73.32 C ATOM 166 CD2 LEU A 13 13.447 -1.454 -3.293 1.00 3.10 C ATOM 0 H LEU A 13 9.387 -3.474 -4.601 1.00 42.53 H new ATOM 0 HA LEU A 13 10.172 -4.033 -1.903 1.00 43.11 H new ATOM 0 HB2 LEU A 13 11.999 -3.747 -3.255 1.00 5.32 H new ATOM 0 HB3 LEU A 13 11.200 -2.575 -4.284 1.00 5.32 H new ATOM 0 HG LEU A 13 11.534 -0.826 -2.592 1.00 14.01 H new ATOM 0 HD11 LEU A 13 12.962 -1.260 -0.632 1.00 73.32 H new ATOM 0 HD12 LEU A 13 11.464 -2.220 -0.583 1.00 73.32 H new ATOM 0 HD13 LEU A 13 13.000 -2.990 -1.048 1.00 73.32 H new ATOM 0 HD21 LEU A 13 13.983 -0.649 -2.791 1.00 3.10 H new ATOM 0 HD22 LEU A 13 14.061 -2.354 -3.293 1.00 3.10 H new ATOM 0 HD23 LEU A 13 13.232 -1.162 -4.321 1.00 3.10 H new ATOM 178 N PRO A 14 9.168 -0.944 -2.625 1.00 44.14 N ATOM 179 CA PRO A 14 8.609 0.287 -2.060 1.00 1.44 C ATOM 180 C PRO A 14 7.167 0.110 -1.598 1.00 24.23 C ATOM 181 O PRO A 14 6.231 0.240 -2.388 1.00 42.45 O ATOM 182 CB PRO A 14 8.680 1.277 -3.226 1.00 53.41 C ATOM 183 CG PRO A 14 8.658 0.424 -4.448 1.00 61.43 C ATOM 184 CD PRO A 14 9.375 -0.845 -4.080 1.00 25.12 C ATOM 0 HA PRO A 14 9.153 0.612 -1.173 1.00 1.44 H new ATOM 0 HB2 PRO A 14 7.837 1.968 -3.210 1.00 53.41 H new ATOM 0 HB3 PRO A 14 9.587 1.879 -3.180 1.00 53.41 H new ATOM 0 HG2 PRO A 14 7.635 0.217 -4.761 1.00 61.43 H new ATOM 0 HG3 PRO A 14 9.152 0.924 -5.282 1.00 61.43 H new ATOM 0 HD2 PRO A 14 8.962 -1.707 -4.604 1.00 25.12 H new ATOM 0 HD3 PRO A 14 10.434 -0.796 -4.333 1.00 25.12 H new ATOM 192 N LEU A 15 6.993 -0.185 -0.315 1.00 25.00 N ATOM 193 CA LEU A 15 5.664 -0.379 0.253 1.00 63.21 C ATOM 194 C LEU A 15 5.431 0.563 1.430 1.00 33.43 C ATOM 195 O LEU A 15 6.343 1.267 1.865 1.00 14.01 O ATOM 196 CB LEU A 15 5.487 -1.830 0.704 1.00 13.14 C ATOM 197 CG LEU A 15 4.951 -2.800 -0.349 1.00 53.31 C ATOM 198 CD1 LEU A 15 3.449 -2.630 -0.516 1.00 63.42 C ATOM 199 CD2 LEU A 15 5.663 -2.592 -1.678 1.00 12.54 C ATOM 0 H LEU A 15 7.756 -0.295 0.352 1.00 25.00 H new ATOM 0 HA LEU A 15 4.930 -0.153 -0.520 1.00 63.21 H new ATOM 0 HB2 LEU A 15 6.451 -2.201 1.053 1.00 13.14 H new ATOM 0 HB3 LEU A 15 4.811 -1.844 1.559 1.00 13.14 H new ATOM 0 HG LEU A 15 5.146 -3.817 -0.010 1.00 53.31 H new ATOM 0 HD11 LEU A 15 3.085 -3.329 -1.270 1.00 63.42 H new ATOM 0 HD12 LEU A 15 2.952 -2.830 0.434 1.00 63.42 H new ATOM 0 HD13 LEU A 15 3.231 -1.610 -0.832 1.00 63.42 H new ATOM 0 HD21 LEU A 15 5.269 -3.291 -2.415 1.00 12.54 H new ATOM 0 HD22 LEU A 15 5.500 -1.571 -2.022 1.00 12.54 H new ATOM 0 HD23 LEU A 15 6.731 -2.765 -1.549 1.00 12.54 H new ATOM 211 N CYS A 16 4.205 0.569 1.942 1.00 61.13 N ATOM 212 CA CYS A 16 3.852 1.423 3.070 1.00 24.35 C ATOM 213 C CYS A 16 4.518 0.933 4.353 1.00 71.34 C ATOM 214 O CYS A 16 4.882 -0.237 4.468 1.00 1.25 O ATOM 215 CB CYS A 16 2.333 1.460 3.253 1.00 2.42 C ATOM 216 SG CYS A 16 1.745 2.815 4.319 1.00 15.21 S ATOM 0 H CYS A 16 3.439 -0.008 1.594 1.00 61.13 H new ATOM 0 HA CYS A 16 4.210 2.430 2.857 1.00 24.35 H new ATOM 0 HB2 CYS A 16 1.862 1.552 2.274 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.006 0.511 3.677 1.00 2.42 H new ATOM 0 HG CYS A 16 0.451 2.902 4.236 1.00 15.21 H new ATOM 221 N PHE A 17 4.675 1.838 5.314 1.00 24.31 N ATOM 222 CA PHE A 17 5.297 1.499 6.588 1.00 63.23 C ATOM 223 C PHE A 17 4.412 0.550 7.391 1.00 60.43 C ATOM 224 O PHE A 17 3.257 0.311 7.037 1.00 41.01 O ATOM 225 CB PHE A 17 5.572 2.767 7.399 1.00 2.55 C ATOM 226 CG PHE A 17 6.895 3.405 7.084 1.00 51.31 C ATOM 227 CD1 PHE A 17 6.961 4.726 6.674 1.00 45.30 C ATOM 228 CD2 PHE A 17 8.072 2.683 7.199 1.00 20.24 C ATOM 229 CE1 PHE A 17 8.176 5.317 6.383 1.00 71.32 C ATOM 230 CE2 PHE A 17 9.290 3.268 6.910 1.00 71.33 C ATOM 231 CZ PHE A 17 9.342 4.586 6.501 1.00 34.13 C ATOM 0 H PHE A 17 4.380 2.811 5.234 1.00 24.31 H new ATOM 0 HA PHE A 17 6.242 0.997 6.380 1.00 63.23 H new ATOM 0 HB2 PHE A 17 4.776 3.488 7.212 1.00 2.55 H new ATOM 0 HB3 PHE A 17 5.539 2.524 8.461 1.00 2.55 H new ATOM 0 HD1 PHE A 17 6.052 5.302 6.580 1.00 45.30 H new ATOM 0 HD2 PHE A 17 8.037 1.652 7.518 1.00 20.24 H new ATOM 0 HE1 PHE A 17 8.214 6.348 6.064 1.00 71.32 H new ATOM 0 HE2 PHE A 17 10.201 2.695 7.004 1.00 71.33 H new ATOM 0 HZ PHE A 17 10.293 5.045 6.274 1.00 34.13 H new ATOM 241 N LYS A 18 4.962 0.011 8.474 1.00 1.21 N ATOM 242 CA LYS A 18 4.225 -0.912 9.328 1.00 62.13 C ATOM 243 C LYS A 18 3.091 -0.194 10.053 1.00 15.42 C ATOM 244 O LYS A 18 1.917 -0.541 9.919 1.00 3.42 O ATOM 245 CB LYS A 18 5.166 -1.559 10.347 1.00 0.31 C ATOM 246 CG LYS A 18 4.496 -1.892 11.669 1.00 31.53 C ATOM 247 CD LYS A 18 5.351 -2.826 12.508 1.00 52.31 C ATOM 248 CE LYS A 18 4.623 -3.267 13.769 1.00 61.14 C ATOM 249 NZ LYS A 18 4.188 -2.105 14.593 1.00 1.02 N1+ ATOM 0 H LYS A 18 5.917 0.198 8.781 1.00 1.21 H new ATOM 0 HA LYS A 18 3.795 -1.688 8.695 1.00 62.13 H new ATOM 0 HB2 LYS A 18 5.579 -2.472 9.919 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.004 -0.887 10.533 1.00 0.31 H new ATOM 0 HG2 LYS A 18 4.307 -0.973 12.224 1.00 31.53 H new ATOM 0 HG3 LYS A 18 3.527 -2.355 11.481 1.00 31.53 H new ATOM 0 HD2 LYS A 18 5.622 -3.702 11.918 1.00 52.31 H new ATOM 0 HD3 LYS A 18 6.280 -2.325 12.779 1.00 52.31 H new ATOM 0 HE2 LYS A 18 3.753 -3.865 13.496 1.00 61.14 H new ATOM 0 HE3 LYS A 18 5.277 -3.907 14.361 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 3.850 -2.442 15.517 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 4.991 -1.458 14.733 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 3.419 -1.602 14.106 1.00 1.02 H new ATOM 263 N PRO A 19 3.446 0.833 10.839 1.00 32.10 N ATOM 264 CA PRO A 19 2.473 1.623 11.599 1.00 3.04 C ATOM 265 C PRO A 19 1.599 2.488 10.698 1.00 51.54 C ATOM 266 O PRO A 19 0.374 2.501 10.831 1.00 31.43 O ATOM 267 CB PRO A 19 3.350 2.501 12.495 1.00 72.15 C ATOM 268 CG PRO A 19 4.645 2.610 11.767 1.00 62.23 C ATOM 269 CD PRO A 19 4.827 1.303 11.046 1.00 70.32 C ATOM 0 HA PRO A 19 1.776 0.991 12.149 1.00 3.04 H new ATOM 0 HB2 PRO A 19 2.900 3.481 12.651 1.00 72.15 H new ATOM 0 HB3 PRO A 19 3.485 2.052 13.479 1.00 72.15 H new ATOM 0 HG2 PRO A 19 4.629 3.444 11.065 1.00 62.23 H new ATOM 0 HG3 PRO A 19 5.467 2.792 12.459 1.00 62.23 H new ATOM 0 HD2 PRO A 19 5.353 1.435 10.100 1.00 70.32 H new ATOM 0 HD3 PRO A 19 5.408 0.595 11.637 1.00 70.32 H new ATOM 277 N ILE A 20 2.234 3.210 9.780 1.00 72.31 N ATOM 278 CA ILE A 20 1.513 4.076 8.856 1.00 33.31 C ATOM 279 C ILE A 20 0.402 3.314 8.141 1.00 13.21 C ATOM 280 O ILE A 20 -0.680 3.851 7.903 1.00 71.52 O ATOM 281 CB ILE A 20 2.458 4.689 7.806 1.00 73.31 C ATOM 282 CG1 ILE A 20 3.618 5.413 8.492 1.00 10.13 C ATOM 283 CG2 ILE A 20 1.694 5.642 6.899 1.00 33.12 C ATOM 284 CD1 ILE A 20 3.173 6.502 9.443 1.00 61.13 C ATOM 0 H ILE A 20 3.247 3.212 9.657 1.00 72.31 H new ATOM 0 HA ILE A 20 1.075 4.877 9.451 1.00 33.31 H new ATOM 0 HB ILE A 20 2.868 3.885 7.194 1.00 73.31 H new ATOM 0 HG12 ILE A 20 4.216 4.685 9.040 1.00 10.13 H new ATOM 0 HG13 ILE A 20 4.265 5.849 7.731 1.00 10.13 H new ATOM 0 HG21 ILE A 20 2.375 6.067 6.162 1.00 33.12 H new ATOM 0 HG22 ILE A 20 0.899 5.099 6.388 1.00 33.12 H new ATOM 0 HG23 ILE A 20 1.260 6.443 7.497 1.00 33.12 H new ATOM 0 HD11 ILE A 20 4.048 6.972 9.893 1.00 61.13 H new ATOM 0 HD12 ILE A 20 2.600 7.251 8.896 1.00 61.13 H new ATOM 0 HD13 ILE A 20 2.551 6.069 10.226 1.00 61.13 H new ATOM 296 N CYS A 21 0.677 2.059 7.802 1.00 45.53 N ATOM 297 CA CYS A 21 -0.299 1.221 7.116 1.00 4.24 C ATOM 298 C CYS A 21 -0.416 -0.142 7.791 1.00 2.02 C ATOM 299 O CYS A 21 0.378 -1.047 7.529 1.00 61.32 O ATOM 300 CB CYS A 21 0.094 1.043 5.648 1.00 73.55 C ATOM 301 SG CYS A 21 0.449 2.604 4.779 1.00 24.15 S ATOM 0 H CYS A 21 1.568 1.600 7.991 1.00 45.53 H new ATOM 0 HA CYS A 21 -1.268 1.717 7.169 1.00 4.24 H new ATOM 0 HB2 CYS A 21 0.973 0.401 5.594 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.711 0.525 5.128 1.00 73.55 H new ATOM 0 HG CYS A 21 1.717 2.874 4.872 1.00 24.15 H new ATOM 306 N ILE A 22 -1.410 -0.282 8.661 1.00 3.24 N ATOM 307 CA ILE A 22 -1.632 -1.534 9.373 1.00 15.53 C ATOM 308 C ILE A 22 -2.796 -2.312 8.767 1.00 20.44 C ATOM 309 O ILE A 22 -3.869 -1.768 8.505 1.00 73.33 O ATOM 310 CB ILE A 22 -1.915 -1.291 10.867 1.00 22.41 C ATOM 311 CG1 ILE A 22 -0.771 -0.496 11.501 1.00 4.40 C ATOM 312 CG2 ILE A 22 -2.113 -2.614 11.591 1.00 13.45 C ATOM 313 CD1 ILE A 22 -1.006 -0.157 12.957 1.00 41.44 C ATOM 0 H ILE A 22 -2.075 0.457 8.890 1.00 3.24 H new ATOM 0 HA ILE A 22 -0.717 -2.118 9.276 1.00 15.53 H new ATOM 0 HB ILE A 22 -2.832 -0.709 10.959 1.00 22.41 H new ATOM 0 HG12 ILE A 22 0.152 -1.070 11.414 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -0.626 0.427 10.940 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -2.312 -2.425 12.646 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -2.957 -3.146 11.152 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -1.212 -3.220 11.495 1.00 13.45 H new ATOM 0 HD11 ILE A 22 -0.156 0.406 13.341 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -1.911 0.444 13.049 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -1.121 -1.077 13.531 1.00 41.44 H new ATOM 325 N PRO A 23 -2.581 -3.617 8.541 1.00 3.11 N ATOM 326 CA PRO A 23 -3.602 -4.499 7.966 1.00 22.31 C ATOM 327 C PRO A 23 -4.756 -4.755 8.929 1.00 64.35 C ATOM 328 O PRO A 23 -5.925 -4.650 8.556 1.00 64.41 O ATOM 329 CB PRO A 23 -2.836 -5.796 7.693 1.00 71.00 C ATOM 330 CG PRO A 23 -1.703 -5.778 8.659 1.00 71.35 C ATOM 331 CD PRO A 23 -1.327 -4.332 8.830 1.00 74.24 C ATOM 0 HA PRO A 23 -4.063 -4.065 7.079 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -3.470 -6.669 7.843 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -2.478 -5.835 6.664 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -1.995 -6.220 9.611 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -0.860 -6.358 8.283 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.971 -4.126 9.839 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.531 -4.040 8.145 1.00 74.24 H new ATOM 339 N THR A 24 -4.421 -5.091 10.171 1.00 35.23 N ATOM 340 CA THR A 24 -5.429 -5.362 11.188 1.00 52.02 C ATOM 341 C THR A 24 -6.249 -4.115 11.497 1.00 41.21 C ATOM 342 O THR A 24 -7.366 -4.204 12.007 1.00 51.11 O ATOM 343 CB THR A 24 -4.789 -5.878 12.491 1.00 24.44 C ATOM 344 OG1 THR A 24 -3.631 -5.098 12.809 1.00 60.50 O ATOM 345 CG2 THR A 24 -4.400 -7.343 12.360 1.00 2.22 C ATOM 0 H THR A 24 -3.459 -5.182 10.497 1.00 35.23 H new ATOM 0 HA THR A 24 -6.085 -6.133 10.784 1.00 52.02 H new ATOM 0 HB THR A 24 -5.522 -5.784 13.292 1.00 24.44 H new ATOM 0 HG1 THR A 24 -3.230 -5.431 13.639 1.00 60.50 H new ATOM 0 HG21 THR A 24 -3.950 -7.685 13.292 1.00 2.22 H new ATOM 0 HG22 THR A 24 -5.288 -7.938 12.146 1.00 2.22 H new ATOM 0 HG23 THR A 24 -3.682 -7.458 11.548 1.00 2.22 H new ATOM 353 N LEU A 25 -5.688 -2.952 11.185 1.00 73.44 N ATOM 354 CA LEU A 25 -6.367 -1.684 11.428 1.00 11.53 C ATOM 355 C LEU A 25 -6.608 -1.474 12.920 1.00 74.14 C ATOM 356 O LEU A 25 -6.720 -2.423 13.696 1.00 21.24 O ATOM 357 CB LEU A 25 -7.697 -1.643 10.674 1.00 35.20 C ATOM 358 CG LEU A 25 -8.946 -1.964 11.497 1.00 34.14 C ATOM 359 CD1 LEU A 25 -9.663 -0.685 11.899 1.00 23.31 C ATOM 360 CD2 LEU A 25 -9.878 -2.878 10.715 1.00 13.33 C ATOM 0 H LEU A 25 -4.764 -2.861 10.763 1.00 73.44 H new ATOM 0 HA LEU A 25 -5.726 -0.880 11.065 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -7.816 -0.649 10.242 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -7.643 -2.347 9.844 1.00 35.20 H new ATOM 0 HG LEU A 25 -8.638 -2.483 12.404 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -10.549 -0.933 12.484 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -8.995 -0.066 12.498 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -9.960 -0.138 11.004 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -10.761 -3.096 11.315 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -10.180 -2.385 9.791 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -9.361 -3.808 10.478 1.00 13.33 H new ATOM 372 N PRO A 26 -6.693 -0.200 13.332 1.00 73.52 N ATOM 373 CA PRO A 26 -6.925 0.165 14.732 1.00 3.22 C ATOM 374 C PRO A 26 -8.336 -0.181 15.196 1.00 5.35 C ATOM 375 O PRO A 26 -9.323 0.402 14.748 1.00 41.33 O ATOM 376 CB PRO A 26 -6.716 1.682 14.743 1.00 25.40 C ATOM 377 CG PRO A 26 -7.010 2.114 13.348 1.00 11.45 C ATOM 378 CD PRO A 26 -6.570 0.982 12.462 1.00 24.41 C ATOM 0 HA PRO A 26 -6.263 -0.376 15.408 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -7.381 2.168 15.457 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -5.697 1.939 15.031 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -8.073 2.320 13.219 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -6.475 3.032 13.103 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -7.200 0.897 11.577 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.547 1.119 12.113 1.00 24.41 H new ATOM 386 N PRO A 27 -8.436 -1.154 16.114 1.00 30.52 N ATOM 387 CA PRO A 27 -9.722 -1.599 16.659 1.00 3.15 C ATOM 388 C PRO A 27 -10.365 -0.549 17.558 1.00 53.11 C ATOM 389 O PRO A 27 -9.751 0.469 17.879 1.00 12.54 O ATOM 390 CB PRO A 27 -9.352 -2.843 17.470 1.00 62.32 C ATOM 391 CG PRO A 27 -7.922 -2.644 17.837 1.00 12.35 C ATOM 392 CD PRO A 27 -7.301 -1.893 16.692 1.00 13.31 C ATOM 0 HA PRO A 27 -10.454 -1.787 15.874 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.979 -2.938 18.357 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -9.488 -3.752 16.884 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -7.832 -2.082 18.767 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -7.423 -3.600 17.993 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -6.514 -1.220 17.032 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -6.850 -2.569 15.966 1.00 13.31 H new ATOM 400 N LEU A 28 -11.605 -0.802 17.962 1.00 52.22 N ATOM 401 CA LEU A 28 -12.333 0.122 18.825 1.00 63.02 C ATOM 402 C LEU A 28 -12.483 1.486 18.159 1.00 11.23 C ATOM 403 O LEU A 28 -12.734 2.491 18.825 1.00 22.14 O ATOM 404 CB LEU A 28 -11.611 0.274 20.165 1.00 52.01 C ATOM 405 CG LEU A 28 -12.191 -0.524 21.334 1.00 52.11 C ATOM 406 CD1 LEU A 28 -11.302 -0.397 22.561 1.00 54.41 C ATOM 407 CD2 LEU A 28 -13.606 -0.059 21.647 1.00 1.33 C ATOM 0 H LEU A 28 -12.128 -1.640 17.706 1.00 52.22 H new ATOM 0 HA LEU A 28 -13.328 -0.289 18.998 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -10.571 -0.022 20.030 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -11.610 1.330 20.437 1.00 52.01 H new ATOM 0 HG LEU A 28 -12.230 -1.575 21.047 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -11.731 -0.971 23.382 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -10.308 -0.780 22.331 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -11.229 0.651 22.851 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -14.003 -0.638 22.481 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -13.591 0.998 21.913 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -14.239 -0.204 20.771 1.00 1.33 H new ATOM 419 N THR A 29 -12.331 1.514 16.838 1.00 54.15 N ATOM 420 CA THR A 29 -12.451 2.753 16.081 1.00 42.35 C ATOM 421 C THR A 29 -13.771 3.455 16.380 1.00 42.22 C ATOM 422 O THR A 29 -13.819 4.677 16.515 1.00 4.55 O ATOM 423 CB THR A 29 -12.351 2.498 14.565 1.00 35.23 C ATOM 424 OG1 THR A 29 -12.595 3.712 13.847 1.00 34.35 O ATOM 425 CG2 THR A 29 -13.347 1.435 14.129 1.00 54.42 C ATOM 0 H THR A 29 -12.124 0.692 16.271 1.00 54.15 H new ATOM 0 HA THR A 29 -11.624 3.392 16.390 1.00 42.35 H new ATOM 0 HB THR A 29 -11.345 2.142 14.344 1.00 35.23 H new ATOM 0 HG1 THR A 29 -12.528 3.542 12.884 1.00 34.35 H new ATOM 0 HG21 THR A 29 -13.258 1.272 13.055 1.00 54.42 H new ATOM 0 HG22 THR A 29 -13.139 0.504 14.656 1.00 54.42 H new ATOM 0 HG23 THR A 29 -14.359 1.766 14.363 1.00 54.42 H new ATOM 433 N GLY A 30 -14.841 2.673 16.485 1.00 5.11 N ATOM 434 CA GLY A 30 -16.148 3.238 16.768 1.00 14.12 C ATOM 435 C GLY A 30 -16.193 3.953 18.104 1.00 72.32 C ATOM 436 O GLY A 30 -17.073 4.777 18.346 1.00 71.11 O ATOM 0 H GLY A 30 -14.826 1.659 16.379 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -16.418 3.937 15.976 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -16.894 2.443 16.759 1.00 14.12 H new ATOM 440 N GLY A 31 -15.240 3.635 18.976 1.00 25.30 N ATOM 441 CA GLY A 31 -15.194 4.261 20.285 1.00 65.12 C ATOM 442 C GLY A 31 -14.623 5.664 20.237 1.00 75.03 C ATOM 443 O GLY A 31 -15.365 6.646 20.280 1.00 24.12 O ATOM 0 H GLY A 31 -14.500 2.956 18.799 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -16.200 4.296 20.703 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -14.591 3.649 20.956 1.00 65.12 H new ATOM 447 N HIS A 32 -13.300 5.760 20.149 1.00 15.21 N ATOM 448 CA HIS A 32 -12.630 7.055 20.096 1.00 61.41 C ATOM 449 C HIS A 32 -11.742 7.157 18.860 1.00 51.14 C ATOM 450 O HIS A 32 -11.103 6.184 18.461 1.00 20.32 O ATOM 451 CB HIS A 32 -11.794 7.271 21.358 1.00 71.20 C ATOM 452 CG HIS A 32 -12.602 7.695 22.546 1.00 34.13 C ATOM 453 ND1 HIS A 32 -12.773 9.014 22.908 1.00 74.11 N ATOM 454 CD2 HIS A 32 -13.289 6.964 23.455 1.00 35.11 C ATOM 455 CE1 HIS A 32 -13.529 9.077 23.990 1.00 12.22 C ATOM 456 NE2 HIS A 32 -13.855 7.847 24.342 1.00 11.43 N ATOM 0 H HIS A 32 -12.671 4.958 20.113 1.00 15.21 H new ATOM 0 HA HIS A 32 -13.394 7.830 20.037 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -11.268 6.347 21.598 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -11.035 8.027 21.156 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -13.376 5.888 23.478 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -13.829 9.981 24.500 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -14.433 7.593 25.143 1.00 11.43 H new ATOM 464 N ALA A 33 -11.708 8.341 18.257 1.00 32.43 N ATOM 465 CA ALA A 33 -10.898 8.570 17.067 1.00 33.44 C ATOM 466 C ALA A 33 -9.412 8.443 17.382 1.00 13.02 C ATOM 467 O ALA A 33 -9.031 8.152 18.517 1.00 74.44 O ATOM 468 CB ALA A 33 -11.200 9.940 16.479 1.00 33.01 C ATOM 0 H ALA A 33 -12.232 9.157 18.573 1.00 32.43 H new ATOM 0 HA ALA A 33 -11.153 7.807 16.331 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -10.588 10.098 15.591 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -12.254 9.995 16.208 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -10.974 10.710 17.216 1.00 33.01 H new TER 474 ALA A 33