USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 152 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 16 CYS SG : rot 180:sc= -0.0616 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 0 HG CYS A 16 0.408 2.347 3.704 1.00 15.21 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