USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 139 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 Single : A 1 VAL N :NH3+ 180:sc= -0.0302 (180deg=-0.0302) USER MOD Single : A 12 ASN : amide:sc= 1.27 K(o=1.3,f=-0.098) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.854 -0.910 -0.833 1.00 0.00 N ATOM 2 CA VAL A 1 13.018 -0.647 -1.698 1.00 0.00 C ATOM 3 C VAL A 1 13.063 0.851 -1.928 1.00 0.00 C ATOM 4 O VAL A 1 13.357 1.557 -0.968 1.00 0.00 O ATOM 5 CB VAL A 1 13.037 -1.509 -2.979 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.658 -2.858 -2.628 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.658 -1.726 -3.632 1.00 0.00 C ATOM 0 H1 VAL A 1 11.783 -1.931 -0.647 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.968 -0.402 0.067 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.988 -0.583 -1.307 1.00 0.00 H new ATOM 0 HA VAL A 1 13.942 -0.958 -1.211 1.00 0.00 H new ATOM 0 HB VAL A 1 13.621 -0.964 -3.721 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.684 -3.489 -3.517 1.00 0.00 H new ATOM 0 HG12 VAL A 1 14.673 -2.707 -2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.061 -3.343 -1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 1 11.771 -2.342 -4.524 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.996 -2.227 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.231 -0.762 -3.908 1.00 0.00 H new ATOM 19 N LEU A 2 12.650 1.352 -3.100 1.00 0.00 N ATOM 20 CA LEU A 2 12.124 2.704 -3.154 1.00 0.00 C ATOM 21 C LEU A 2 10.874 2.747 -2.265 1.00 0.00 C ATOM 22 O LEU A 2 10.211 1.720 -2.058 1.00 0.00 O ATOM 23 CB LEU A 2 11.768 3.137 -4.591 1.00 0.00 C ATOM 24 CG LEU A 2 12.925 3.377 -5.585 1.00 0.00 C ATOM 25 CD1 LEU A 2 13.912 4.437 -5.077 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.680 2.099 -5.978 1.00 0.00 C ATOM 0 H LEU A 2 12.671 0.854 -3.990 1.00 0.00 H new ATOM 0 HA LEU A 2 12.887 3.399 -2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.115 2.375 -5.017 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.186 4.057 -4.528 1.00 0.00 H new ATOM 0 HG LEU A 2 12.441 3.750 -6.488 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.709 4.573 -5.808 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.388 5.382 -4.932 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.341 4.110 -4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.477 2.348 -6.678 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.109 1.641 -5.087 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.990 1.399 -6.449 1.00 0.00 H new ATOM 38 N PHE A 3 10.532 3.938 -1.764 1.00 0.00 N ATOM 39 CA PHE A 3 9.434 4.082 -0.811 1.00 0.00 C ATOM 40 C PHE A 3 8.069 3.801 -1.442 1.00 0.00 C ATOM 41 O PHE A 3 7.132 3.440 -0.738 1.00 0.00 O ATOM 42 CB PHE A 3 9.477 5.457 -0.131 1.00 0.00 C ATOM 43 CG PHE A 3 8.624 5.514 1.125 1.00 0.00 C ATOM 44 CD1 PHE A 3 9.149 5.057 2.351 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.294 5.974 1.067 1.00 0.00 C ATOM 46 CE1 PHE A 3 8.350 5.063 3.509 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.493 5.970 2.223 1.00 0.00 C ATOM 48 CZ PHE A 3 7.021 5.515 3.443 1.00 0.00 C ATOM 0 H PHE A 3 11.000 4.812 -2.003 1.00 0.00 H new ATOM 0 HA PHE A 3 9.573 3.322 -0.042 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.509 5.700 0.123 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.134 6.217 -0.833 1.00 0.00 H new ATOM 0 HD1 PHE A 3 10.167 4.701 2.401 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.888 6.331 0.132 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.758 4.720 4.448 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.471 6.317 2.173 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.405 5.513 4.330 1.00 0.00 H new ATOM 58 N GLY A 4 7.979 3.862 -2.772 1.00 0.00 N ATOM 59 CA GLY A 4 6.769 3.555 -3.528 1.00 0.00 C ATOM 60 C GLY A 4 6.259 2.131 -3.286 1.00 0.00 C ATOM 61 O GLY A 4 5.066 1.888 -3.414 1.00 0.00 O ATOM 0 H GLY A 4 8.764 4.132 -3.364 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.988 4.266 -3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.968 3.688 -4.591 1.00 0.00 H new ATOM 65 N ALA A 5 7.132 1.195 -2.893 1.00 0.00 N ATOM 66 CA ALA A 5 6.739 -0.150 -2.487 1.00 0.00 C ATOM 67 C ALA A 5 6.167 -0.147 -1.064 1.00 0.00 C ATOM 68 O ALA A 5 5.225 -0.882 -0.778 1.00 0.00 O ATOM 69 CB ALA A 5 7.956 -1.078 -2.572 1.00 0.00 C ATOM 0 H ALA A 5 8.138 1.356 -2.849 1.00 0.00 H new ATOM 0 HA ALA A 5 5.959 -0.510 -3.158 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.668 -2.085 -2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.327 -1.099 -3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.740 -0.711 -1.910 1.00 0.00 H new ATOM 75 N ILE A 6 6.730 0.683 -0.176 1.00 0.00 N ATOM 76 CA ILE A 6 6.301 0.811 1.212 1.00 0.00 C ATOM 77 C ILE A 6 4.901 1.393 1.266 1.00 0.00 C ATOM 78 O ILE A 6 3.979 0.831 1.847 1.00 0.00 O ATOM 79 CB ILE A 6 7.340 1.606 2.038 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.789 1.094 1.852 1.00 0.00 C ATOM 81 CG2 ILE A 6 6.961 1.637 3.529 1.00 0.00 C ATOM 82 CD1 ILE A 6 9.028 -0.372 2.240 1.00 0.00 C ATOM 0 H ILE A 6 7.512 1.294 -0.413 1.00 0.00 H new ATOM 0 HA ILE A 6 6.249 -0.174 1.677 1.00 0.00 H new ATOM 0 HB ILE A 6 7.318 2.624 1.649 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.071 1.225 0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.456 1.721 2.443 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.710 2.203 4.083 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.987 2.112 3.647 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.917 0.618 3.915 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.074 -0.627 2.071 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.785 -0.514 3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.394 -1.017 1.632 1.00 0.00 H new ATOM 94 N ALA A 7 4.790 2.497 0.557 1.00 0.00 N ATOM 95 CA ALA A 7 3.564 3.202 0.217 1.00 0.00 C ATOM 96 C ALA A 7 2.592 2.237 -0.461 1.00 0.00 C ATOM 97 O ALA A 7 1.480 2.054 0.034 1.00 0.00 O ATOM 98 CB ALA A 7 3.882 4.413 -0.664 1.00 0.00 C ATOM 0 H ALA A 7 5.613 2.962 0.174 1.00 0.00 H new ATOM 0 HA ALA A 7 3.086 3.577 1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.958 4.934 -0.913 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.547 5.089 -0.127 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.368 4.079 -1.580 1.00 0.00 H new ATOM 104 N GLY A 8 3.043 1.543 -1.516 1.00 0.00 N ATOM 105 CA GLY A 8 2.220 0.608 -2.268 1.00 0.00 C ATOM 106 C GLY A 8 1.583 -0.468 -1.387 1.00 0.00 C ATOM 107 O GLY A 8 0.455 -0.878 -1.653 1.00 0.00 O ATOM 0 H GLY A 8 3.997 1.621 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.434 1.159 -2.785 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.831 0.129 -3.033 1.00 0.00 H new ATOM 111 N PHE A 9 2.262 -0.902 -0.319 1.00 0.00 N ATOM 112 CA PHE A 9 1.722 -1.870 0.628 1.00 0.00 C ATOM 113 C PHE A 9 0.620 -1.272 1.514 1.00 0.00 C ATOM 114 O PHE A 9 -0.276 -2.004 1.922 1.00 0.00 O ATOM 115 CB PHE A 9 2.873 -2.449 1.465 1.00 0.00 C ATOM 116 CG PHE A 9 2.443 -3.439 2.530 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.139 -4.768 2.180 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.326 -3.024 3.871 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.725 -5.679 3.169 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.912 -3.935 4.858 1.00 0.00 C ATOM 121 CZ PHE A 9 1.614 -5.264 4.508 1.00 0.00 C ATOM 0 H PHE A 9 3.205 -0.587 -0.091 1.00 0.00 H new ATOM 0 HA PHE A 9 1.245 -2.674 0.067 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.580 -2.939 0.796 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.405 -1.627 1.945 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.224 -5.088 1.152 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.555 -2.004 4.141 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.492 -6.699 2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.823 -3.614 5.885 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.300 -5.965 5.267 1.00 0.00 H new ATOM 131 N ILE A 10 0.632 0.039 1.786 1.00 0.00 N ATOM 132 CA ILE A 10 -0.479 0.724 2.451 1.00 0.00 C ATOM 133 C ILE A 10 -1.642 0.892 1.461 1.00 0.00 C ATOM 134 O ILE A 10 -2.804 0.762 1.836 1.00 0.00 O ATOM 135 CB ILE A 10 -0.048 2.105 3.013 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.343 2.044 3.683 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.121 2.614 3.996 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.776 3.311 4.427 1.00 0.00 C ATOM 0 H ILE A 10 1.412 0.652 1.551 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.799 0.114 3.296 1.00 0.00 H new ATOM 0 HB ILE A 10 0.038 2.806 2.183 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.352 1.211 4.386 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.086 1.822 2.917 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.821 3.584 4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.073 2.714 3.475 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.229 1.905 4.816 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.765 3.159 4.859 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.808 4.149 3.730 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.063 3.528 5.222 1.00 0.00 H new ATOM 150 N GLU A 11 -1.335 1.159 0.191 1.00 0.00 N ATOM 151 CA GLU A 11 -2.296 1.512 -0.849 1.00 0.00 C ATOM 152 C GLU A 11 -3.059 0.255 -1.255 1.00 0.00 C ATOM 153 O GLU A 11 -4.275 0.193 -1.088 1.00 0.00 O ATOM 154 CB GLU A 11 -1.575 2.166 -2.041 1.00 0.00 C ATOM 155 CG GLU A 11 -1.066 3.575 -1.694 1.00 0.00 C ATOM 156 CD GLU A 11 -0.133 4.126 -2.777 1.00 0.00 C ATOM 157 OE1 GLU A 11 -0.654 4.777 -3.708 1.00 0.00 O ATOM 158 OE2 GLU A 11 1.092 3.901 -2.655 1.00 0.00 O ATOM 0 H GLU A 11 -0.375 1.134 -0.152 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.012 2.244 -0.474 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.736 1.541 -2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.255 2.224 -2.891 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.915 4.247 -1.569 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.539 3.546 -0.740 1.00 0.00 H new ATOM 165 N ASN A 12 -2.337 -0.794 -1.670 1.00 0.00 N ATOM 166 CA ASN A 12 -2.900 -2.129 -1.848 1.00 0.00 C ATOM 167 C ASN A 12 -3.280 -2.746 -0.489 1.00 0.00 C ATOM 168 O ASN A 12 -3.908 -3.802 -0.458 1.00 0.00 O ATOM 169 CB ASN A 12 -1.903 -3.017 -2.619 1.00 0.00 C ATOM 170 CG ASN A 12 -2.555 -4.130 -3.445 1.00 0.00 C ATOM 171 OD1 ASN A 12 -2.172 -4.359 -4.585 1.00 0.00 O ATOM 172 ND2 ASN A 12 -3.528 -4.856 -2.913 1.00 0.00 N ATOM 0 H ASN A 12 -1.343 -0.735 -1.891 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.815 -2.057 -2.435 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.312 -2.387 -3.284 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.211 -3.467 -1.908 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.958 -5.606 -3.454 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.846 -4.664 -1.963 1.00 0.00 H new ATOM 179 N GLY A 13 -2.927 -2.103 0.631 1.00 0.00 N ATOM 180 CA GLY A 13 -3.440 -2.459 1.948 1.00 0.00 C ATOM 181 C GLY A 13 -4.899 -2.027 2.073 1.00 0.00 C ATOM 182 O GLY A 13 -5.772 -2.847 2.354 1.00 0.00 O ATOM 0 H GLY A 13 -2.275 -1.319 0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.356 -3.535 2.102 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.842 -1.979 2.723 1.00 0.00 H new ATOM 186 N TRP A 14 -5.168 -0.741 1.817 1.00 0.00 N ATOM 187 CA TRP A 14 -6.499 -0.154 1.753 1.00 0.00 C ATOM 188 C TRP A 14 -7.297 -0.896 0.684 1.00 0.00 C ATOM 189 O TRP A 14 -8.321 -1.514 0.982 1.00 0.00 O ATOM 190 CB TRP A 14 -6.374 1.365 1.500 1.00 0.00 C ATOM 191 CG TRP A 14 -7.450 2.037 0.693 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.779 2.006 0.939 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.295 2.830 -0.524 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.456 2.669 -0.069 1.00 0.00 N ATOM 195 CE2 TRP A 14 -8.586 3.228 -0.980 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.192 3.226 -1.309 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -8.771 3.986 -2.148 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -6.363 3.975 -2.488 1.00 0.00 C ATOM 199 CH2 TRP A 14 -7.649 4.357 -2.907 1.00 0.00 C ATOM 0 H TRP A 14 -4.430 -0.059 1.643 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.040 -0.262 2.693 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.324 1.862 2.469 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.422 1.543 1.001 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.242 1.535 1.793 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.472 2.736 -0.130 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.195 2.949 -0.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.763 4.280 -2.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.501 4.258 -3.074 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.774 4.935 -3.811 1.00 0.00 H new ATOM 210 N GLU A 15 -6.795 -0.945 -0.550 1.00 0.00 N ATOM 211 CA GLU A 15 -7.522 -1.644 -1.609 1.00 0.00 C ATOM 212 C GLU A 15 -7.278 -3.159 -1.575 1.00 0.00 C ATOM 213 O GLU A 15 -7.505 -3.864 -2.557 1.00 0.00 O ATOM 214 CB GLU A 15 -7.187 -1.066 -2.998 1.00 0.00 C ATOM 215 CG GLU A 15 -7.248 0.462 -3.077 1.00 0.00 C ATOM 216 CD GLU A 15 -7.265 0.951 -4.526 1.00 0.00 C ATOM 217 OE1 GLU A 15 -6.164 1.153 -5.084 1.00 0.00 O ATOM 218 OE2 GLU A 15 -8.384 1.095 -5.067 1.00 0.00 O ATOM 0 H GLU A 15 -5.912 -0.522 -0.836 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.583 -1.481 -1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.187 -1.393 -3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.879 -1.484 -3.729 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.140 0.818 -2.562 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.389 0.888 -2.559 1.00 0.00 H new ATOM 225 N GLY A 16 -6.895 -3.674 -0.408 1.00 0.00 N ATOM 226 CA GLY A 16 -6.882 -5.090 -0.100 1.00 0.00 C ATOM 227 C GLY A 16 -8.293 -5.576 0.217 1.00 0.00 C ATOM 228 O GLY A 16 -8.557 -6.769 0.089 1.00 0.00 O ATOM 0 H GLY A 16 -6.577 -3.094 0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.479 -5.649 -0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.226 -5.278 0.750 1.00 0.00 H new ATOM 232 N MET A 17 -9.206 -4.669 0.611 1.00 0.00 N ATOM 233 CA MET A 17 -10.588 -5.008 0.868 1.00 0.00 C ATOM 234 C MET A 17 -11.575 -3.905 0.489 1.00 0.00 C ATOM 235 O MET A 17 -12.682 -4.203 0.047 1.00 0.00 O ATOM 236 CB MET A 17 -10.675 -5.416 2.349 1.00 0.00 C ATOM 237 CG MET A 17 -12.111 -5.501 2.844 1.00 0.00 C ATOM 238 SD MET A 17 -12.287 -5.980 4.583 1.00 0.00 S ATOM 239 CE MET A 17 -14.092 -5.916 4.729 1.00 0.00 C ATOM 0 H MET A 17 -8.990 -3.683 0.756 1.00 0.00 H new ATOM 0 HA MET A 17 -10.891 -5.835 0.226 1.00 0.00 H new ATOM 0 HB2 MET A 17 -10.189 -6.382 2.486 1.00 0.00 H new ATOM 0 HB3 MET A 17 -10.127 -4.694 2.955 1.00 0.00 H new ATOM 0 HG2 MET A 17 -12.589 -4.532 2.698 1.00 0.00 H new ATOM 0 HG3 MET A 17 -12.651 -6.219 2.227 1.00 0.00 H new ATOM 0 HE1 MET A 17 -14.385 -6.185 5.744 1.00 0.00 H new ATOM 0 HE2 MET A 17 -14.440 -4.907 4.506 1.00 0.00 H new ATOM 0 HE3 MET A 17 -14.539 -6.618 4.025 1.00 0.00 H new ATOM 249 N ILE A 18 -11.193 -2.649 0.688 1.00 0.00 N ATOM 250 CA ILE A 18 -12.152 -1.553 0.799 1.00 0.00 C ATOM 251 C ILE A 18 -12.713 -1.198 -0.575 1.00 0.00 C ATOM 252 O ILE A 18 -13.907 -1.361 -0.834 1.00 0.00 O ATOM 253 CB ILE A 18 -11.501 -0.342 1.511 1.00 0.00 C ATOM 254 CG1 ILE A 18 -10.806 -0.711 2.843 1.00 0.00 C ATOM 255 CG2 ILE A 18 -12.526 0.778 1.764 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.633 -1.567 3.790 1.00 0.00 C ATOM 0 H ILE A 18 -10.218 -2.362 0.777 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.996 -1.867 1.413 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.730 0.012 0.827 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -9.880 -1.239 2.617 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.531 0.210 3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -12.036 1.613 2.265 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.937 1.116 0.813 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.331 0.399 2.393 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -11.058 -1.770 4.693 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -12.548 -1.037 4.054 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -11.887 -2.508 3.302 1.00 0.00 H new ATOM 268 N ASP A 19 -11.853 -0.699 -1.462 1.00 0.00 N ATOM 269 CA ASP A 19 -12.297 -0.040 -2.693 1.00 0.00 C ATOM 270 C ASP A 19 -12.621 -1.024 -3.819 1.00 0.00 C ATOM 271 O ASP A 19 -13.060 -0.621 -4.893 1.00 0.00 O ATOM 272 CB ASP A 19 -11.342 1.104 -3.069 1.00 0.00 C ATOM 273 CG ASP A 19 -11.852 2.400 -2.441 1.00 0.00 C ATOM 274 OD1 ASP A 19 -11.926 2.477 -1.187 1.00 0.00 O ATOM 275 OD2 ASP A 19 -12.356 3.282 -3.172 1.00 0.00 O ATOM 0 H ASP A 19 -10.840 -0.738 -1.351 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.261 0.432 -2.503 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.334 0.885 -2.716 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.285 1.207 -4.153 1.00 0.00 H new ATOM 280 N GLY A 20 -12.547 -2.328 -3.522 1.00 0.00 N ATOM 281 CA GLY A 20 -13.237 -3.346 -4.304 1.00 0.00 C ATOM 282 C GLY A 20 -14.754 -3.117 -4.263 1.00 0.00 C ATOM 283 O GLY A 20 -15.446 -3.445 -5.230 1.00 0.00 O ATOM 0 H GLY A 20 -12.010 -2.699 -2.738 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.887 -3.320 -5.336 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.002 -4.336 -3.912 1.00 0.00 H new TER 287 GLY A 20