USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 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 Single : A 1 GLY N :NH3+ 159:sc= -0.0364 (180deg=-0.0777) USER MOD Single : A 5 ASN : amide:sc= -0.55 K(o=-0.55,f=-2.1!) 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 :FLIP no HD1:sc= -0.0995 F(o=-0.96,f=-0.099) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.775 -0.791 -0.047 1.00 62.34 N ATOM 2 CA GLY A 1 2.606 -0.826 -1.236 1.00 74.25 C ATOM 3 C GLY A 1 2.604 0.492 -1.984 1.00 11.45 C ATOM 4 O GLY A 1 2.053 0.591 -3.081 1.00 74.31 O ATOM 0 H2 GLY A 1 1.519 -1.761 0.226 1.00 62.34 H new ATOM 0 HA2 GLY A 1 3.628 -1.078 -0.954 1.00 74.25 H new ATOM 0 HA3 GLY A 1 2.254 -1.617 -1.898 1.00 74.25 H new ATOM 8 N VAL A 2 3.221 1.509 -1.391 1.00 3.20 N ATOM 9 CA VAL A 2 3.288 2.828 -2.008 1.00 22.34 C ATOM 10 C VAL A 2 4.519 3.594 -1.536 1.00 42.34 C ATOM 11 O VAL A 2 5.224 4.210 -2.336 1.00 30.45 O ATOM 12 CB VAL A 2 2.029 3.659 -1.694 1.00 63.42 C ATOM 13 CG1 VAL A 2 0.841 3.154 -2.499 1.00 34.40 C ATOM 14 CG2 VAL A 2 1.727 3.625 -0.203 1.00 0.11 C ATOM 0 H VAL A 2 3.682 1.444 -0.483 1.00 3.20 H new ATOM 0 HA VAL A 2 3.352 2.671 -3.085 1.00 22.34 H new ATOM 0 HB VAL A 2 2.217 4.694 -1.980 1.00 63.42 H new ATOM 0 HG11 VAL A 2 -0.039 3.753 -2.264 1.00 34.40 H new ATOM 0 HG12 VAL A 2 1.062 3.235 -3.563 1.00 34.40 H new ATOM 0 HG13 VAL A 2 0.648 2.111 -2.247 1.00 34.40 H new ATOM 0 HG21 VAL A 2 0.835 4.217 0.001 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.559 2.595 0.111 1.00 0.11 H new ATOM 0 HG23 VAL A 2 2.571 4.039 0.349 1.00 0.11 H new ATOM 24 N LEU A 3 4.773 3.550 -0.233 1.00 3.24 N ATOM 25 CA LEU A 3 5.921 4.240 0.346 1.00 4.33 C ATOM 26 C LEU A 3 5.967 4.044 1.858 1.00 31.14 C ATOM 27 O LEU A 3 4.970 4.246 2.551 1.00 61.12 O ATOM 28 CB LEU A 3 5.865 5.732 0.015 1.00 32.30 C ATOM 29 CG LEU A 3 6.725 6.646 0.888 1.00 12.33 C ATOM 30 CD1 LEU A 3 8.199 6.303 0.730 1.00 51.20 C ATOM 31 CD2 LEU A 3 6.476 8.106 0.539 1.00 22.20 C ATOM 0 H LEU A 3 4.200 3.044 0.443 1.00 3.24 H new ATOM 0 HA LEU A 3 6.826 3.813 -0.085 1.00 4.33 H new ATOM 0 HB2 LEU A 3 6.168 5.865 -1.024 1.00 32.30 H new ATOM 0 HB3 LEU A 3 4.829 6.062 0.090 1.00 32.30 H new ATOM 0 HG LEU A 3 6.446 6.489 1.930 1.00 12.33 H new ATOM 0 HD11 LEU A 3 8.796 6.964 1.359 1.00 51.20 H new ATOM 0 HD12 LEU A 3 8.366 5.268 1.030 1.00 51.20 H new ATOM 0 HD13 LEU A 3 8.493 6.431 -0.312 1.00 51.20 H new ATOM 0 HD21 LEU A 3 7.097 8.742 1.170 1.00 22.20 H new ATOM 0 HD22 LEU A 3 6.727 8.278 -0.508 1.00 22.20 H new ATOM 0 HD23 LEU A 3 5.426 8.345 0.704 1.00 22.20 H new ATOM 43 N GLY A 4 7.132 3.652 2.364 1.00 61.02 N ATOM 44 CA GLY A 4 7.287 3.439 3.791 1.00 4.32 C ATOM 45 C GLY A 4 8.489 2.576 4.121 1.00 61.44 C ATOM 46 O GLY A 4 9.608 2.874 3.706 1.00 63.24 O ATOM 0 H GLY A 4 7.971 3.478 1.811 1.00 61.02 H new ATOM 0 HA2 GLY A 4 7.387 4.403 4.290 1.00 4.32 H new ATOM 0 HA3 GLY A 4 6.386 2.968 4.185 1.00 4.32 H new ATOM 50 N ASN A 5 8.258 1.504 4.872 1.00 14.04 N ATOM 51 CA ASN A 5 9.332 0.596 5.259 1.00 32.54 C ATOM 52 C ASN A 5 8.850 -0.851 5.252 1.00 3.12 C ATOM 53 O ASN A 5 9.327 -1.671 4.468 1.00 64.31 O ATOM 54 CB ASN A 5 9.861 0.963 6.647 1.00 63.13 C ATOM 55 CG ASN A 5 11.005 1.956 6.586 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.429 2.366 5.505 1.00 21.44 O ATOM 57 ND2 ASN A 5 11.511 2.349 7.749 1.00 5.14 N ATOM 0 H ASN A 5 7.337 1.243 5.225 1.00 14.04 H new ATOM 0 HA ASN A 5 10.138 0.695 4.532 1.00 32.54 H new ATOM 0 HB2 ASN A 5 9.050 1.383 7.242 1.00 63.13 H new ATOM 0 HB3 ASN A 5 10.195 0.059 7.156 1.00 63.13 H new ATOM 0 HD21 ASN A 5 12.282 3.017 7.770 1.00 5.14 H new ATOM 0 HD22 ASN A 5 11.129 1.983 8.621 1.00 5.14 H new ATOM 64 N ASP A 6 7.901 -1.157 6.131 1.00 35.02 N ATOM 65 CA ASP A 6 7.353 -2.505 6.225 1.00 35.45 C ATOM 66 C ASP A 6 6.730 -2.932 4.900 1.00 42.10 C ATOM 67 O ASP A 6 6.843 -2.231 3.895 1.00 34.45 O ATOM 68 CB ASP A 6 6.308 -2.577 7.340 1.00 42.25 C ATOM 69 CG ASP A 6 6.323 -3.910 8.062 1.00 51.25 C ATOM 70 OD1 ASP A 6 5.466 -4.763 7.749 1.00 73.53 O ATOM 71 OD2 ASP A 6 7.191 -4.099 8.939 1.00 43.20 O1- ATOM 0 H ASP A 6 7.496 -0.490 6.788 1.00 35.02 H new ATOM 0 HA ASP A 6 8.170 -3.187 6.458 1.00 35.45 H new ATOM 0 HB2 ASP A 6 6.490 -1.777 8.057 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.318 -2.407 6.917 1.00 42.25 H new ATOM 76 N ALA A 7 6.073 -4.087 4.906 1.00 75.22 N ATOM 77 CA ALA A 7 5.431 -4.608 3.705 1.00 14.22 C ATOM 78 C ALA A 7 3.916 -4.653 3.867 1.00 42.45 C ATOM 79 O ALA A 7 3.394 -5.385 4.708 1.00 44.53 O ATOM 80 CB ALA A 7 5.970 -5.992 3.376 1.00 62.52 C ATOM 0 H ALA A 7 5.971 -4.680 5.730 1.00 75.22 H new ATOM 0 HA ALA A 7 5.662 -3.935 2.879 1.00 14.22 H new ATOM 0 HB1 ALA A 7 5.482 -6.368 2.477 1.00 62.52 H new ATOM 0 HB2 ALA A 7 7.045 -5.933 3.207 1.00 62.52 H new ATOM 0 HB3 ALA A 7 5.770 -6.668 4.208 1.00 62.52 H new ATOM 86 N GLU A 8 3.214 -3.865 3.058 1.00 11.14 N ATOM 87 CA GLU A 8 1.758 -3.815 3.115 1.00 75.51 C ATOM 88 C GLU A 8 1.148 -5.105 2.576 1.00 42.04 C ATOM 89 O GLU A 8 -0.021 -5.400 2.818 1.00 2.14 O ATOM 90 CB GLU A 8 1.235 -2.618 2.317 1.00 13.23 C ATOM 91 CG GLU A 8 1.073 -2.901 0.833 1.00 32.11 C ATOM 92 CD GLU A 8 0.495 -1.722 0.074 1.00 1.44 C ATOM 93 OE1 GLU A 8 0.051 -1.916 -1.076 1.00 41.33 O ATOM 0 H GLU A 8 3.630 -3.253 2.356 1.00 11.14 H new ATOM 0 HA GLU A 8 1.464 -3.703 4.159 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.273 -2.311 2.727 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.919 -1.779 2.446 1.00 13.23 H new ATOM 0 HG2 GLU A 8 2.043 -3.161 0.409 1.00 32.11 H new ATOM 0 HG3 GLU A 8 0.424 -3.767 0.701 1.00 32.11 H new ATOM 100 N GLY A 9 1.950 -5.871 1.843 1.00 41.22 N ATOM 101 CA GLY A 9 1.472 -7.120 1.280 1.00 65.24 C ATOM 102 C GLY A 9 2.190 -7.491 -0.003 1.00 63.20 C ATOM 103 O GLY A 9 2.144 -8.642 -0.438 1.00 4.01 O ATOM 0 H GLY A 9 2.922 -5.649 1.629 1.00 41.22 H new ATOM 0 HA2 GLY A 9 1.604 -7.918 2.010 1.00 65.24 H new ATOM 0 HA3 GLY A 9 0.403 -7.041 1.084 1.00 65.24 H new ATOM 107 N ILE A 10 2.855 -6.514 -0.610 1.00 24.13 N ATOM 108 CA ILE A 10 3.585 -6.744 -1.851 1.00 13.42 C ATOM 109 C ILE A 10 5.024 -7.164 -1.572 1.00 15.31 C ATOM 110 O ILE A 10 5.529 -6.993 -0.461 1.00 52.41 O ATOM 111 CB ILE A 10 3.592 -5.487 -2.741 1.00 34.13 C ATOM 112 CG1 ILE A 10 2.288 -4.706 -2.568 1.00 0.23 C ATOM 113 CG2 ILE A 10 3.797 -5.871 -4.198 1.00 73.34 C ATOM 114 CD1 ILE A 10 1.050 -5.525 -2.860 1.00 3.24 C ATOM 0 H ILE A 10 2.904 -5.556 -0.263 1.00 24.13 H new ATOM 0 HA ILE A 10 3.070 -7.548 -2.376 1.00 13.42 H new ATOM 0 HB ILE A 10 4.420 -4.847 -2.435 1.00 34.13 H new ATOM 0 HG12 ILE A 10 2.232 -4.330 -1.547 1.00 0.23 H new ATOM 0 HG13 ILE A 10 2.304 -3.838 -3.227 1.00 0.23 H new ATOM 0 HG21 ILE A 10 3.800 -4.972 -4.814 1.00 73.34 H new ATOM 0 HG22 ILE A 10 4.750 -6.389 -4.307 1.00 73.34 H new ATOM 0 HG23 ILE A 10 2.988 -6.528 -4.518 1.00 73.34 H new ATOM 0 HD11 ILE A 10 0.163 -4.908 -2.717 1.00 3.24 H new ATOM 0 HD12 ILE A 10 1.083 -5.880 -3.890 1.00 3.24 H new ATOM 0 HD13 ILE A 10 1.011 -6.379 -2.183 1.00 3.24 H new ATOM 126 N THR A 11 5.682 -7.712 -2.588 1.00 22.22 N ATOM 127 CA THR A 11 7.064 -8.156 -2.454 1.00 42.12 C ATOM 128 C THR A 11 8.036 -7.079 -2.921 1.00 5.54 C ATOM 129 O THR A 11 9.227 -7.127 -2.613 1.00 30.15 O ATOM 130 CB THR A 11 7.320 -9.446 -3.256 1.00 52.23 C ATOM 131 OG1 THR A 11 6.208 -10.337 -3.120 1.00 51.32 O ATOM 132 CG2 THR A 11 8.590 -10.136 -2.781 1.00 24.35 C ATOM 0 H THR A 11 5.280 -7.859 -3.514 1.00 22.22 H new ATOM 0 HA THR A 11 7.230 -8.356 -1.395 1.00 42.12 H new ATOM 0 HB THR A 11 7.442 -9.176 -4.305 1.00 52.23 H new ATOM 0 HG1 THR A 11 6.378 -11.154 -3.634 1.00 51.32 H new ATOM 0 HG21 THR A 11 8.750 -11.044 -3.362 1.00 24.35 H new ATOM 0 HG22 THR A 11 9.440 -9.466 -2.914 1.00 24.35 H new ATOM 0 HG23 THR A 11 8.492 -10.393 -1.726 1.00 24.35 H new ATOM 140 N LEU A 12 7.520 -6.106 -3.665 1.00 42.33 N ATOM 141 CA LEU A 12 8.343 -5.015 -4.174 1.00 52.12 C ATOM 142 C LEU A 12 9.153 -4.374 -3.052 1.00 23.43 C ATOM 143 O LEU A 12 8.909 -4.629 -1.872 1.00 15.54 O ATOM 144 CB LEU A 12 7.465 -3.961 -4.851 1.00 32.55 C ATOM 145 CG LEU A 12 6.616 -4.448 -6.025 1.00 74.22 C ATOM 146 CD1 LEU A 12 5.349 -3.616 -6.150 1.00 72.55 C ATOM 147 CD2 LEU A 12 7.417 -4.401 -7.318 1.00 74.22 C ATOM 0 H LEU A 12 6.536 -6.051 -3.929 1.00 42.33 H new ATOM 0 HA LEU A 12 9.036 -5.427 -4.907 1.00 52.12 H new ATOM 0 HB2 LEU A 12 6.800 -3.534 -4.100 1.00 32.55 H new ATOM 0 HB3 LEU A 12 8.107 -3.154 -5.203 1.00 32.55 H new ATOM 0 HG LEU A 12 6.329 -5.482 -5.836 1.00 74.22 H new ATOM 0 HD11 LEU A 12 4.758 -3.978 -6.991 1.00 72.55 H new ATOM 0 HD12 LEU A 12 4.766 -3.701 -5.233 1.00 72.55 H new ATOM 0 HD13 LEU A 12 5.614 -2.572 -6.315 1.00 72.55 H new ATOM 0 HD21 LEU A 12 6.797 -4.751 -8.143 1.00 74.22 H new ATOM 0 HD22 LEU A 12 7.735 -3.377 -7.512 1.00 74.22 H new ATOM 0 HD23 LEU A 12 8.294 -5.042 -7.226 1.00 74.22 H new ATOM 159 N LEU A 13 10.116 -3.539 -3.427 1.00 42.53 N ATOM 160 CA LEU A 13 10.961 -2.859 -2.452 1.00 43.11 C ATOM 161 C LEU A 13 10.188 -1.755 -1.737 1.00 14.51 C ATOM 162 O LEU A 13 10.039 -1.760 -0.514 1.00 22.33 O ATOM 163 CB LEU A 13 12.194 -2.269 -3.140 1.00 5.32 C ATOM 164 CG LEU A 13 12.754 -0.985 -2.528 1.00 14.01 C ATOM 165 CD1 LEU A 13 13.126 -1.206 -1.070 1.00 73.32 C ATOM 166 CD2 LEU A 13 13.959 -0.498 -3.320 1.00 3.10 C ATOM 0 H LEU A 13 10.331 -3.317 -4.399 1.00 42.53 H new ATOM 0 HA LEU A 13 11.281 -3.592 -1.711 1.00 43.11 H new ATOM 0 HB2 LEU A 13 12.982 -3.022 -3.138 1.00 5.32 H new ATOM 0 HB3 LEU A 13 11.944 -2.072 -4.183 1.00 5.32 H new ATOM 0 HG LEU A 13 11.981 -0.218 -2.572 1.00 14.01 H new ATOM 0 HD11 LEU A 13 13.523 -0.281 -0.651 1.00 73.32 H new ATOM 0 HD12 LEU A 13 12.241 -1.507 -0.510 1.00 73.32 H new ATOM 0 HD13 LEU A 13 13.882 -1.988 -1.002 1.00 73.32 H new ATOM 0 HD21 LEU A 13 14.345 0.417 -2.870 1.00 3.10 H new ATOM 0 HD22 LEU A 13 14.735 -1.263 -3.309 1.00 3.10 H new ATOM 0 HD23 LEU A 13 13.661 -0.299 -4.349 1.00 3.10 H new ATOM 178 N PRO A 14 9.682 -0.787 -2.514 1.00 44.14 N ATOM 179 CA PRO A 14 8.913 0.339 -1.977 1.00 1.44 C ATOM 180 C PRO A 14 7.547 -0.089 -1.453 1.00 24.23 C ATOM 181 O PRO A 14 6.585 -0.199 -2.215 1.00 42.45 O ATOM 182 CB PRO A 14 8.756 1.269 -3.183 1.00 53.41 C ATOM 183 CG PRO A 14 8.862 0.373 -4.368 1.00 61.43 C ATOM 184 CD PRO A 14 9.821 -0.717 -3.979 1.00 25.12 C ATOM 0 HA PRO A 14 9.411 0.803 -1.126 1.00 1.44 H new ATOM 0 HB2 PRO A 14 7.797 1.786 -3.162 1.00 53.41 H new ATOM 0 HB3 PRO A 14 9.531 2.035 -3.196 1.00 53.41 H new ATOM 0 HG2 PRO A 14 7.889 -0.040 -4.633 1.00 61.43 H new ATOM 0 HG3 PRO A 14 9.225 0.919 -5.239 1.00 61.43 H new ATOM 0 HD2 PRO A 14 9.566 -1.665 -4.453 1.00 25.12 H new ATOM 0 HD3 PRO A 14 10.843 -0.478 -4.275 1.00 25.12 H new ATOM 192 N LEU A 15 7.467 -0.330 -0.149 1.00 25.00 N ATOM 193 CA LEU A 15 6.217 -0.746 0.477 1.00 63.21 C ATOM 194 C LEU A 15 5.808 0.229 1.577 1.00 33.43 C ATOM 195 O LEU A 15 6.628 1.002 2.072 1.00 14.01 O ATOM 196 CB LEU A 15 6.358 -2.155 1.055 1.00 13.14 C ATOM 197 CG LEU A 15 6.037 -3.307 0.102 1.00 53.31 C ATOM 198 CD1 LEU A 15 4.535 -3.534 0.024 1.00 63.42 C ATOM 199 CD2 LEU A 15 6.609 -3.030 -1.281 1.00 12.54 C ATOM 0 H LEU A 15 8.253 -0.244 0.495 1.00 25.00 H new ATOM 0 HA LEU A 15 5.440 -0.749 -0.287 1.00 63.21 H new ATOM 0 HB2 LEU A 15 7.381 -2.279 1.411 1.00 13.14 H new ATOM 0 HB3 LEU A 15 5.705 -2.236 1.924 1.00 13.14 H new ATOM 0 HG LEU A 15 6.500 -4.214 0.490 1.00 53.31 H new ATOM 0 HD11 LEU A 15 4.326 -4.358 -0.659 1.00 63.42 H new ATOM 0 HD12 LEU A 15 4.152 -3.778 1.015 1.00 63.42 H new ATOM 0 HD13 LEU A 15 4.049 -2.629 -0.340 1.00 63.42 H new ATOM 0 HD21 LEU A 15 6.371 -3.860 -1.946 1.00 12.54 H new ATOM 0 HD22 LEU A 15 6.175 -2.112 -1.677 1.00 12.54 H new ATOM 0 HD23 LEU A 15 7.691 -2.919 -1.212 1.00 12.54 H new ATOM 211 N CYS A 16 4.535 0.184 1.956 1.00 61.13 N ATOM 212 CA CYS A 16 4.016 1.061 2.998 1.00 24.35 C ATOM 213 C CYS A 16 4.579 0.677 4.363 1.00 71.34 C ATOM 214 O CYS A 16 5.089 -0.429 4.547 1.00 1.25 O ATOM 215 CB CYS A 16 2.488 1.002 3.030 1.00 2.42 C ATOM 216 SG CYS A 16 1.700 2.492 3.721 1.00 15.21 S ATOM 0 H CYS A 16 3.844 -0.451 1.557 1.00 61.13 H new ATOM 0 HA CYS A 16 4.329 2.080 2.769 1.00 24.35 H new ATOM 0 HB2 CYS A 16 2.120 0.847 2.016 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.181 0.136 3.617 1.00 2.42 H new ATOM 221 N PHE A 17 4.483 1.596 5.318 1.00 24.31 N ATOM 222 CA PHE A 17 4.983 1.355 6.666 1.00 63.23 C ATOM 223 C PHE A 17 4.213 0.221 7.336 1.00 60.43 C ATOM 224 O PHE A 17 3.202 -0.252 6.816 1.00 41.01 O ATOM 225 CB PHE A 17 4.876 2.627 7.508 1.00 2.55 C ATOM 226 CG PHE A 17 5.917 3.657 7.174 1.00 51.31 C ATOM 227 CD1 PHE A 17 7.254 3.427 7.457 1.00 45.30 C ATOM 228 CD2 PHE A 17 5.559 4.855 6.577 1.00 20.24 C ATOM 229 CE1 PHE A 17 8.214 4.373 7.150 1.00 71.32 C ATOM 230 CE2 PHE A 17 6.515 5.804 6.268 1.00 71.33 C ATOM 231 CZ PHE A 17 7.844 5.563 6.556 1.00 34.13 C ATOM 0 H PHE A 17 4.063 2.516 5.183 1.00 24.31 H new ATOM 0 HA PHE A 17 6.031 1.065 6.592 1.00 63.23 H new ATOM 0 HB2 PHE A 17 3.887 3.063 7.368 1.00 2.55 H new ATOM 0 HB3 PHE A 17 4.962 2.364 8.562 1.00 2.55 H new ATOM 0 HD1 PHE A 17 7.549 2.498 7.923 1.00 45.30 H new ATOM 0 HD2 PHE A 17 4.521 5.049 6.351 1.00 20.24 H new ATOM 0 HE1 PHE A 17 9.253 4.181 7.375 1.00 71.32 H new ATOM 0 HE2 PHE A 17 6.223 6.733 5.802 1.00 71.33 H new ATOM 0 HZ PHE A 17 8.592 6.304 6.317 1.00 34.13 H new ATOM 241 N LYS A 18 4.699 -0.212 8.495 1.00 1.21 N ATOM 242 CA LYS A 18 4.058 -1.290 9.239 1.00 62.13 C ATOM 243 C LYS A 18 2.708 -0.843 9.789 1.00 15.42 C ATOM 244 O LYS A 18 1.665 -1.427 9.493 1.00 3.42 O ATOM 245 CB LYS A 18 4.960 -1.753 10.385 1.00 0.31 C ATOM 246 CG LYS A 18 4.194 -2.249 11.600 1.00 31.53 C ATOM 247 CD LYS A 18 5.099 -3.003 12.560 1.00 52.31 C ATOM 248 CE LYS A 18 4.327 -3.519 13.764 1.00 61.14 C ATOM 249 NZ LYS A 18 5.235 -3.925 14.873 1.00 1.02 N1+ ATOM 0 H LYS A 18 5.535 0.167 8.939 1.00 1.21 H new ATOM 0 HA LYS A 18 3.894 -2.123 8.555 1.00 62.13 H new ATOM 0 HB2 LYS A 18 5.610 -2.551 10.025 1.00 0.31 H new ATOM 0 HB3 LYS A 18 5.605 -0.927 10.685 1.00 0.31 H new ATOM 0 HG2 LYS A 18 3.740 -1.403 12.115 1.00 31.53 H new ATOM 0 HG3 LYS A 18 3.381 -2.900 11.278 1.00 31.53 H new ATOM 0 HD2 LYS A 18 5.566 -3.839 12.040 1.00 52.31 H new ATOM 0 HD3 LYS A 18 5.902 -2.347 12.895 1.00 52.31 H new ATOM 0 HE2 LYS A 18 3.646 -2.745 14.117 1.00 61.14 H new ATOM 0 HE3 LYS A 18 3.715 -4.370 13.465 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 4.670 -4.271 15.675 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 5.868 -4.681 14.544 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 5.801 -3.107 15.176 1.00 1.02 H new ATOM 263 N PRO A 19 2.724 0.218 10.609 1.00 32.10 N ATOM 264 CA PRO A 19 1.508 0.768 11.216 1.00 3.04 C ATOM 265 C PRO A 19 0.606 1.449 10.192 1.00 51.54 C ATOM 266 O PRO A 19 -0.547 1.770 10.483 1.00 31.43 O ATOM 267 CB PRO A 19 2.044 1.791 12.220 1.00 72.15 C ATOM 268 CG PRO A 19 3.376 2.187 11.683 1.00 62.23 C ATOM 269 CD PRO A 19 3.930 0.964 11.006 1.00 70.32 C ATOM 0 HA PRO A 19 0.890 -0.009 11.667 1.00 3.04 H new ATOM 0 HB2 PRO A 19 1.379 2.651 12.302 1.00 72.15 H new ATOM 0 HB3 PRO A 19 2.132 1.359 13.217 1.00 72.15 H new ATOM 0 HG2 PRO A 19 3.283 3.014 10.979 1.00 62.23 H new ATOM 0 HG3 PRO A 19 4.035 2.522 12.483 1.00 62.23 H new ATOM 0 HD2 PRO A 19 4.543 1.225 10.143 1.00 70.32 H new ATOM 0 HD3 PRO A 19 4.559 0.382 11.680 1.00 70.32 H new ATOM 277 N ILE A 20 1.137 1.667 8.994 1.00 72.31 N ATOM 278 CA ILE A 20 0.379 2.308 7.928 1.00 33.31 C ATOM 279 C ILE A 20 -0.024 1.300 6.857 1.00 13.21 C ATOM 280 O ILE A 20 0.638 0.279 6.668 1.00 71.52 O ATOM 281 CB ILE A 20 1.184 3.445 7.270 1.00 73.31 C ATOM 282 CG1 ILE A 20 1.853 4.311 8.339 1.00 10.13 C ATOM 283 CG2 ILE A 20 0.280 4.291 6.385 1.00 33.12 C ATOM 284 CD1 ILE A 20 0.872 4.979 9.277 1.00 61.13 C ATOM 0 H ILE A 20 2.090 1.409 8.738 1.00 72.31 H new ATOM 0 HA ILE A 20 -0.518 2.726 8.386 1.00 33.31 H new ATOM 0 HB ILE A 20 1.962 3.005 6.646 1.00 73.31 H new ATOM 0 HG12 ILE A 20 2.536 3.692 8.921 1.00 10.13 H new ATOM 0 HG13 ILE A 20 2.455 5.077 7.850 1.00 10.13 H new ATOM 0 HG21 ILE A 20 0.863 5.090 5.927 1.00 33.12 H new ATOM 0 HG22 ILE A 20 -0.154 3.666 5.605 1.00 33.12 H new ATOM 0 HG23 ILE A 20 -0.518 4.724 6.988 1.00 33.12 H new ATOM 0 HD11 ILE A 20 1.417 5.576 10.008 1.00 61.13 H new ATOM 0 HD12 ILE A 20 0.204 5.624 8.706 1.00 61.13 H new ATOM 0 HD13 ILE A 20 0.287 4.218 9.794 1.00 61.13 H new ATOM 296 N CYS A 21 -1.115 1.594 6.156 1.00 45.53 N ATOM 297 CA CYS A 21 -1.607 0.715 5.102 1.00 4.24 C ATOM 298 C CYS A 21 -1.948 -0.664 5.660 1.00 2.02 C ATOM 299 O CYS A 21 -1.385 -1.673 5.235 1.00 61.32 O ATOM 300 CB CYS A 21 -0.564 0.584 3.990 1.00 73.55 C ATOM 301 SG CYS A 21 -0.105 2.165 3.211 1.00 24.15 S ATOM 0 H CYS A 21 -1.675 2.435 6.299 1.00 45.53 H new ATOM 0 HA CYS A 21 -2.515 1.156 4.689 1.00 4.24 H new ATOM 0 HB2 CYS A 21 0.333 0.120 4.400 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.949 -0.088 3.223 1.00 73.55 H new ATOM 306 N ILE A 22 -2.875 -0.698 6.612 1.00 3.24 N ATOM 307 CA ILE A 22 -3.292 -1.953 7.226 1.00 15.53 C ATOM 308 C ILE A 22 -4.728 -2.299 6.847 1.00 20.44 C ATOM 309 O ILE A 22 -5.631 -1.465 6.906 1.00 73.33 O ATOM 310 CB ILE A 22 -3.179 -1.893 8.761 1.00 22.41 C ATOM 311 CG1 ILE A 22 -1.752 -1.529 9.175 1.00 4.40 C ATOM 312 CG2 ILE A 22 -3.591 -3.223 9.374 1.00 13.45 C ATOM 313 CD1 ILE A 22 -1.607 -1.236 10.652 1.00 41.44 C ATOM 0 H ILE A 22 -3.351 0.128 6.974 1.00 3.24 H new ATOM 0 HA ILE A 22 -2.622 -2.727 6.850 1.00 15.53 H new ATOM 0 HB ILE A 22 -3.853 -1.120 9.131 1.00 22.41 H new ATOM 0 HG12 ILE A 22 -1.085 -2.349 8.908 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -1.429 -0.657 8.606 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -3.506 -3.165 10.459 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -4.623 -3.445 9.102 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -2.940 -4.013 9.000 1.00 13.45 H new ATOM 0 HD11 ILE A 22 -0.569 -0.986 10.873 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -2.248 -0.397 10.921 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -1.899 -2.114 11.228 1.00 41.44 H new ATOM 325 N PRO A 23 -4.946 -3.561 6.448 1.00 3.11 N ATOM 326 CA PRO A 23 -6.271 -4.049 6.053 1.00 22.31 C ATOM 327 C PRO A 23 -7.227 -4.154 7.237 1.00 64.35 C ATOM 328 O PRO A 23 -8.374 -3.713 7.163 1.00 64.41 O ATOM 329 CB PRO A 23 -5.981 -5.436 5.476 1.00 71.00 C ATOM 330 CG PRO A 23 -4.716 -5.865 6.136 1.00 71.35 C ATOM 331 CD PRO A 23 -3.916 -4.610 6.353 1.00 74.24 C ATOM 0 HA PRO A 23 -6.761 -3.374 5.351 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -6.794 -6.131 5.688 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -5.869 -5.398 4.392 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -4.920 -6.366 7.082 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -4.170 -6.573 5.512 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -3.316 -4.668 7.261 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -3.228 -4.424 5.528 1.00 74.24 H new ATOM 339 N THR A 24 -6.746 -4.740 8.329 1.00 35.23 N ATOM 340 CA THR A 24 -7.558 -4.903 9.528 1.00 52.02 C ATOM 341 C THR A 24 -7.877 -3.555 10.164 1.00 41.21 C ATOM 342 O THR A 24 -8.820 -3.434 10.947 1.00 51.11 O ATOM 343 CB THR A 24 -6.852 -5.794 10.568 1.00 24.44 C ATOM 344 OG1 THR A 24 -5.536 -5.293 10.829 1.00 60.50 O ATOM 345 CG2 THR A 24 -6.765 -7.232 10.079 1.00 2.22 C ATOM 0 H THR A 24 -5.798 -5.109 8.407 1.00 35.23 H new ATOM 0 HA THR A 24 -8.486 -5.384 9.218 1.00 52.02 H new ATOM 0 HB THR A 24 -7.437 -5.775 11.488 1.00 24.44 H new ATOM 0 HG1 THR A 24 -5.094 -5.864 11.492 1.00 60.50 H new ATOM 0 HG21 THR A 24 -6.263 -7.842 10.830 1.00 2.22 H new ATOM 0 HG22 THR A 24 -7.769 -7.620 9.909 1.00 2.22 H new ATOM 0 HG23 THR A 24 -6.200 -7.266 9.147 1.00 2.22 H new ATOM 353 N LEU A 25 -7.086 -2.544 9.823 1.00 73.44 N ATOM 354 CA LEU A 25 -7.285 -1.202 10.360 1.00 11.53 C ATOM 355 C LEU A 25 -7.092 -1.187 11.873 1.00 74.14 C ATOM 356 O LEU A 25 -7.158 -2.219 12.542 1.00 21.24 O ATOM 357 CB LEU A 25 -8.684 -0.693 10.009 1.00 35.20 C ATOM 358 CG LEU A 25 -8.753 0.389 8.931 1.00 34.14 C ATOM 359 CD1 LEU A 25 -9.162 -0.213 7.595 1.00 23.31 C ATOM 360 CD2 LEU A 25 -9.721 1.490 9.341 1.00 13.33 C ATOM 0 H LEU A 25 -6.301 -2.628 9.177 1.00 73.44 H new ATOM 0 HA LEU A 25 -6.542 -0.544 9.910 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -9.286 -1.541 9.683 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -9.146 -0.304 10.916 1.00 35.20 H new ATOM 0 HG LEU A 25 -7.761 0.828 8.820 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -9.206 0.572 6.840 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -8.431 -0.964 7.295 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -10.143 -0.679 7.691 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -9.757 2.251 8.562 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -10.716 1.066 9.481 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -9.384 1.942 10.274 1.00 13.33 H new ATOM 372 N PRO A 26 -6.849 0.010 12.428 1.00 73.52 N ATOM 373 CA PRO A 26 -6.644 0.188 13.868 1.00 3.22 C ATOM 374 C PRO A 26 -7.924 -0.032 14.667 1.00 5.35 C ATOM 375 O PRO A 26 -9.023 -0.104 14.118 1.00 41.33 O ATOM 376 CB PRO A 26 -6.185 1.644 13.983 1.00 25.40 C ATOM 377 CG PRO A 26 -6.753 2.317 12.781 1.00 11.45 C ATOM 378 CD PRO A 26 -6.757 1.281 11.691 1.00 24.41 C ATOM 0 HA PRO A 26 -5.931 -0.531 14.271 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -6.549 2.102 14.902 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -5.098 1.716 14.000 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -7.761 2.681 12.977 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -6.152 3.181 12.497 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -7.600 1.414 11.013 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.851 1.330 11.087 1.00 24.41 H new ATOM 386 N PRO A 27 -7.781 -0.141 15.997 1.00 30.52 N ATOM 387 CA PRO A 27 -8.916 -0.353 16.900 1.00 3.15 C ATOM 388 C PRO A 27 -9.815 0.874 16.999 1.00 53.11 C ATOM 389 O PRO A 27 -9.708 1.801 16.196 1.00 12.54 O ATOM 390 CB PRO A 27 -8.248 -0.637 18.248 1.00 62.32 C ATOM 391 CG PRO A 27 -6.920 0.033 18.161 1.00 12.35 C ATOM 392 CD PRO A 27 -6.501 -0.065 16.720 1.00 13.31 C ATOM 0 HA PRO A 27 -9.568 -1.155 16.554 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -8.838 -0.240 19.074 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -8.141 -1.708 18.419 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -6.986 1.074 18.478 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -6.194 -0.453 18.813 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -5.916 0.802 16.412 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -5.885 -0.946 16.540 1.00 13.31 H new ATOM 400 N LEU A 28 -10.701 0.874 17.989 1.00 52.22 N ATOM 401 CA LEU A 28 -11.620 1.988 18.193 1.00 63.02 C ATOM 402 C LEU A 28 -11.470 2.567 19.597 1.00 11.23 C ATOM 403 O LEU A 28 -12.434 3.058 20.185 1.00 22.14 O ATOM 404 CB LEU A 28 -13.063 1.533 17.969 1.00 52.01 C ATOM 405 CG LEU A 28 -13.447 0.189 18.590 1.00 52.11 C ATOM 406 CD1 LEU A 28 -12.873 -0.959 17.775 1.00 54.41 C ATOM 407 CD2 LEU A 28 -12.970 0.113 20.033 1.00 1.33 C ATOM 0 H LEU A 28 -10.802 0.115 18.663 1.00 52.22 H new ATOM 0 HA LEU A 28 -11.375 2.766 17.470 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -13.730 2.298 18.366 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -13.243 1.479 16.895 1.00 52.01 H new ATOM 0 HG LEU A 28 -14.534 0.104 18.583 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -13.157 -1.907 18.232 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -13.264 -0.915 16.759 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -11.786 -0.879 17.749 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -13.252 -0.850 20.459 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -11.886 0.220 20.064 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -13.430 0.914 20.611 1.00 1.33 H new ATOM 419 N THR A 29 -10.253 2.509 20.128 1.00 54.15 N ATOM 420 CA THR A 29 -9.975 3.028 21.461 1.00 42.35 C ATOM 421 C THR A 29 -9.793 4.541 21.435 1.00 42.22 C ATOM 422 O THR A 29 -10.072 5.227 22.418 1.00 4.55 O ATOM 423 CB THR A 29 -8.715 2.381 22.065 1.00 35.23 C ATOM 424 OG1 THR A 29 -8.846 0.955 22.060 1.00 34.35 O ATOM 425 CG2 THR A 29 -8.484 2.869 23.488 1.00 54.42 C ATOM 0 H THR A 29 -9.444 2.107 19.655 1.00 54.15 H new ATOM 0 HA THR A 29 -10.835 2.779 22.082 1.00 42.35 H new ATOM 0 HB THR A 29 -7.858 2.669 21.456 1.00 35.23 H new ATOM 0 HG1 THR A 29 -8.040 0.551 22.444 1.00 34.35 H new ATOM 0 HG21 THR A 29 -7.588 2.398 23.893 1.00 54.42 H new ATOM 0 HG22 THR A 29 -8.355 3.951 23.485 1.00 54.42 H new ATOM 0 HG23 THR A 29 -9.343 2.608 24.106 1.00 54.42 H new ATOM 433 N GLY A 30 -9.324 5.057 20.303 1.00 5.11 N ATOM 434 CA GLY A 30 -9.113 6.487 20.170 1.00 14.12 C ATOM 435 C GLY A 30 -10.176 7.153 19.319 1.00 72.32 C ATOM 436 O GLY A 30 -9.974 8.255 18.812 1.00 71.11 O ATOM 0 H GLY A 30 -9.086 4.510 19.475 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -9.105 6.944 21.160 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -8.133 6.667 19.728 1.00 14.12 H new ATOM 440 N GLY A 31 -11.312 6.480 19.160 1.00 25.30 N ATOM 441 CA GLY A 31 -12.393 7.029 18.362 1.00 65.12 C ATOM 442 C GLY A 31 -13.588 7.432 19.203 1.00 75.03 C ATOM 443 O GLY A 31 -14.364 8.306 18.814 1.00 24.12 O ATOM 0 H GLY A 31 -11.503 5.565 19.569 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -12.030 7.898 17.813 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -12.705 6.292 17.622 1.00 65.12 H new ATOM 447 N HIS A 32 -13.739 6.794 20.359 1.00 15.21 N ATOM 448 CA HIS A 32 -14.849 7.091 21.258 1.00 61.41 C ATOM 449 C HIS A 32 -14.543 8.317 22.113 1.00 51.14 C ATOM 450 O HIS A 32 -13.413 8.804 22.134 1.00 20.32 O ATOM 451 CB HIS A 32 -15.141 5.889 22.156 1.00 71.20 C ATOM 452 CG HIS A 32 -14.090 5.647 23.195 1.00 34.13 C ATOM 453 ND1 HIS A 32 -13.855 6.266 24.376 1.00 74.11 N flip ATOM 454 CD2 HIS A 32 -13.126 4.669 23.078 1.00 35.11 C flip ATOM 455 CE1 HIS A 32 -12.764 5.655 24.945 1.00 12.22 C flip ATOM 456 NE2 HIS A 32 -12.344 4.694 24.142 1.00 11.43 N flip ATOM 0 H HIS A 32 -13.107 6.068 20.696 1.00 15.21 H new ATOM 0 HA HIS A 32 -15.729 7.304 20.651 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -16.101 6.040 22.650 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -15.239 4.998 21.536 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -13.026 3.988 22.246 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -12.322 5.918 25.895 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -11.551 4.076 24.314 1.00 11.43 H new ATOM 464 N ALA A 33 -15.557 8.810 22.815 1.00 32.43 N ATOM 465 CA ALA A 33 -15.396 9.978 23.673 1.00 33.44 C ATOM 466 C ALA A 33 -14.325 9.738 24.732 1.00 13.02 C ATOM 467 O ALA A 33 -13.776 10.684 25.298 1.00 74.44 O ATOM 468 CB ALA A 33 -16.720 10.337 24.330 1.00 33.01 C ATOM 0 H ALA A 33 -16.499 8.419 22.807 1.00 32.43 H new ATOM 0 HA ALA A 33 -15.074 10.813 23.051 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -16.585 11.211 24.968 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -17.459 10.560 23.561 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -17.066 9.498 24.933 1.00 33.01 H new TER 474 ALA A 33