USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 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+ 172:sc= -0.164 (180deg=-0.166) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.036 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 135:sc= 1.22 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.382 1.215 -0.414 1.00 62.34 N ATOM 2 CA GLY A 1 1.815 0.675 -1.689 1.00 74.25 C ATOM 3 C GLY A 1 2.445 1.727 -2.580 1.00 11.45 C ATOM 4 O GLY A 1 1.971 1.977 -3.689 1.00 74.31 O ATOM 0 H2 GLY A 1 0.839 0.494 0.102 1.00 62.34 H new ATOM 0 HA2 GLY A 1 2.533 -0.127 -1.516 1.00 74.25 H new ATOM 0 HA3 GLY A 1 0.961 0.233 -2.202 1.00 74.25 H new ATOM 8 N VAL A 2 3.516 2.346 -2.095 1.00 3.20 N ATOM 9 CA VAL A 2 4.212 3.378 -2.855 1.00 22.34 C ATOM 10 C VAL A 2 5.676 3.473 -2.440 1.00 42.34 C ATOM 11 O VAL A 2 6.571 3.520 -3.285 1.00 30.45 O ATOM 12 CB VAL A 2 3.547 4.755 -2.672 1.00 63.42 C ATOM 13 CG1 VAL A 2 2.264 4.841 -3.485 1.00 34.40 C ATOM 14 CG2 VAL A 2 3.274 5.022 -1.199 1.00 0.11 C ATOM 0 H VAL A 2 3.921 2.151 -1.179 1.00 3.20 H new ATOM 0 HA VAL A 2 4.153 3.092 -3.905 1.00 22.34 H new ATOM 0 HB VAL A 2 4.231 5.521 -3.036 1.00 63.42 H new ATOM 0 HG11 VAL A 2 1.808 5.821 -3.343 1.00 34.40 H new ATOM 0 HG12 VAL A 2 2.492 4.696 -4.541 1.00 34.40 H new ATOM 0 HG13 VAL A 2 1.571 4.067 -3.154 1.00 34.40 H new ATOM 0 HG21 VAL A 2 2.804 5.999 -1.087 1.00 0.11 H new ATOM 0 HG22 VAL A 2 2.609 4.252 -0.807 1.00 0.11 H new ATOM 0 HG23 VAL A 2 4.213 5.006 -0.646 1.00 0.11 H new ATOM 24 N LEU A 3 5.913 3.502 -1.133 1.00 3.24 N ATOM 25 CA LEU A 3 7.270 3.591 -0.604 1.00 4.33 C ATOM 26 C LEU A 3 7.254 3.736 0.914 1.00 31.14 C ATOM 27 O LEU A 3 6.470 4.507 1.466 1.00 61.12 O ATOM 28 CB LEU A 3 8.007 4.775 -1.233 1.00 32.30 C ATOM 29 CG LEU A 3 9.130 5.388 -0.396 1.00 12.33 C ATOM 30 CD1 LEU A 3 10.222 4.362 -0.134 1.00 51.20 C ATOM 31 CD2 LEU A 3 9.704 6.614 -1.090 1.00 22.20 C ATOM 0 H LEU A 3 5.184 3.465 -0.421 1.00 3.24 H new ATOM 0 HA LEU A 3 7.793 2.669 -0.857 1.00 4.33 H new ATOM 0 HB2 LEU A 3 8.426 4.452 -2.186 1.00 32.30 H new ATOM 0 HB3 LEU A 3 7.278 5.555 -1.454 1.00 32.30 H new ATOM 0 HG LEU A 3 8.714 5.699 0.562 1.00 12.33 H new ATOM 0 HD11 LEU A 3 11.013 4.817 0.463 1.00 51.20 H new ATOM 0 HD12 LEU A 3 9.802 3.513 0.406 1.00 51.20 H new ATOM 0 HD13 LEU A 3 10.635 4.020 -1.083 1.00 51.20 H new ATOM 0 HD21 LEU A 3 10.502 7.037 -0.480 1.00 22.20 H new ATOM 0 HD22 LEU A 3 10.104 6.328 -2.063 1.00 22.20 H new ATOM 0 HD23 LEU A 3 8.918 7.357 -1.225 1.00 22.20 H new ATOM 43 N GLY A 4 8.127 2.990 1.584 1.00 61.02 N ATOM 44 CA GLY A 4 8.198 3.052 3.033 1.00 4.32 C ATOM 45 C GLY A 4 9.283 2.159 3.599 1.00 61.44 C ATOM 46 O GLY A 4 10.469 2.384 3.360 1.00 63.24 O ATOM 0 H GLY A 4 8.786 2.344 1.150 1.00 61.02 H new ATOM 0 HA2 GLY A 4 8.382 4.081 3.341 1.00 4.32 H new ATOM 0 HA3 GLY A 4 7.236 2.760 3.454 1.00 4.32 H new ATOM 50 N ASN A 5 8.878 1.142 4.353 1.00 14.04 N ATOM 51 CA ASN A 5 9.825 0.213 4.957 1.00 32.54 C ATOM 52 C ASN A 5 9.236 -1.193 5.033 1.00 3.12 C ATOM 53 O ASN A 5 9.688 -2.105 4.341 1.00 64.31 O ATOM 54 CB ASN A 5 10.218 0.689 6.357 1.00 63.13 C ATOM 55 CG ASN A 5 11.132 -0.290 7.066 1.00 34.53 C ATOM 56 OD1 ASN A 5 12.014 -0.890 6.451 1.00 21.44 O ATOM 57 ND2 ASN A 5 10.926 -0.457 8.367 1.00 5.14 N ATOM 0 H ASN A 5 7.900 0.941 4.560 1.00 14.04 H new ATOM 0 HA ASN A 5 10.715 0.182 4.328 1.00 32.54 H new ATOM 0 HB2 ASN A 5 10.715 1.656 6.283 1.00 63.13 H new ATOM 0 HB3 ASN A 5 9.318 0.838 6.953 1.00 63.13 H new ATOM 0 HD21 ASN A 5 11.510 -1.103 8.897 1.00 5.14 H new ATOM 0 HD22 ASN A 5 10.183 0.061 8.836 1.00 5.14 H new ATOM 64 N ASP A 6 8.224 -1.359 5.877 1.00 35.02 N ATOM 65 CA ASP A 6 7.570 -2.652 6.042 1.00 35.45 C ATOM 66 C ASP A 6 6.580 -2.909 4.911 1.00 42.10 C ATOM 67 O ASP A 6 6.879 -3.635 3.964 1.00 34.45 O ATOM 68 CB ASP A 6 6.851 -2.715 7.391 1.00 42.25 C ATOM 69 CG ASP A 6 7.606 -3.544 8.411 1.00 51.25 C ATOM 70 OD1 ASP A 6 8.504 -2.990 9.079 1.00 73.53 O ATOM 71 OD2 ASP A 6 7.297 -4.747 8.542 1.00 43.20 O1- ATOM 0 H ASP A 6 7.838 -0.614 6.458 1.00 35.02 H new ATOM 0 HA ASP A 6 8.337 -3.426 6.011 1.00 35.45 H new ATOM 0 HB2 ASP A 6 6.718 -1.704 7.776 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.856 -3.136 7.250 1.00 42.25 H new ATOM 76 N ALA A 7 5.399 -2.309 5.017 1.00 75.22 N ATOM 77 CA ALA A 7 4.365 -2.472 4.003 1.00 14.22 C ATOM 78 C ALA A 7 3.124 -1.656 4.348 1.00 42.45 C ATOM 79 O ALA A 7 2.947 -1.231 5.490 1.00 44.53 O ATOM 80 CB ALA A 7 4.005 -3.942 3.848 1.00 62.52 C ATOM 0 H ALA A 7 5.135 -1.705 5.795 1.00 75.22 H new ATOM 0 HA ALA A 7 4.759 -2.103 3.056 1.00 14.22 H new ATOM 0 HB1 ALA A 7 3.232 -4.049 3.087 1.00 62.52 H new ATOM 0 HB2 ALA A 7 4.890 -4.503 3.547 1.00 62.52 H new ATOM 0 HB3 ALA A 7 3.636 -4.328 4.798 1.00 62.52 H new ATOM 86 N GLU A 8 2.268 -1.440 3.354 1.00 11.14 N ATOM 87 CA GLU A 8 1.044 -0.673 3.554 1.00 75.51 C ATOM 88 C GLU A 8 -0.176 -1.590 3.574 1.00 42.04 C ATOM 89 O GLU A 8 -1.225 -1.234 4.110 1.00 2.14 O ATOM 90 CB GLU A 8 0.888 0.377 2.452 1.00 13.23 C ATOM 91 CG GLU A 8 0.234 -0.158 1.189 1.00 32.11 C ATOM 92 CD GLU A 8 -0.062 0.932 0.178 1.00 1.44 C ATOM 93 OE1 GLU A 8 -0.809 0.662 -0.785 1.00 41.33 O ATOM 0 H GLU A 8 2.399 -1.785 2.403 1.00 11.14 H new ATOM 0 HA GLU A 8 1.115 -0.170 4.518 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.294 1.207 2.835 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.871 0.777 2.201 1.00 13.23 H new ATOM 0 HG2 GLU A 8 0.887 -0.903 0.734 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.694 -0.666 1.452 1.00 32.11 H new ATOM 100 N GLY A 9 -0.030 -2.773 2.986 1.00 41.22 N ATOM 101 CA GLY A 9 -1.126 -3.722 2.947 1.00 65.24 C ATOM 102 C GLY A 9 -1.167 -4.508 1.651 1.00 63.20 C ATOM 103 O GLY A 9 -1.624 -5.651 1.625 1.00 4.01 O ATOM 0 H GLY A 9 0.828 -3.091 2.536 1.00 41.22 H new ATOM 0 HA2 GLY A 9 -1.034 -4.413 3.785 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -2.068 -3.189 3.075 1.00 65.24 H new ATOM 107 N ILE A 10 -0.689 -3.895 0.574 1.00 24.13 N ATOM 108 CA ILE A 10 -0.673 -4.545 -0.731 1.00 13.42 C ATOM 109 C ILE A 10 0.294 -5.723 -0.746 1.00 15.31 C ATOM 110 O ILE A 10 1.214 -5.798 0.070 1.00 52.41 O ATOM 111 CB ILE A 10 -0.280 -3.558 -1.847 1.00 34.13 C ATOM 112 CG1 ILE A 10 -0.976 -2.212 -1.635 1.00 0.23 C ATOM 113 CG2 ILE A 10 -0.631 -4.134 -3.210 1.00 73.34 C ATOM 114 CD1 ILE A 10 -2.463 -2.332 -1.388 1.00 3.24 C ATOM 0 H ILE A 10 -0.308 -2.949 0.579 1.00 24.13 H new ATOM 0 HA ILE A 10 -1.685 -4.906 -0.916 1.00 13.42 H new ATOM 0 HB ILE A 10 0.798 -3.398 -1.809 1.00 34.13 H new ATOM 0 HG12 ILE A 10 -0.515 -1.704 -0.788 1.00 0.23 H new ATOM 0 HG13 ILE A 10 -0.811 -1.585 -2.511 1.00 0.23 H new ATOM 0 HG21 ILE A 10 -0.348 -3.426 -3.988 1.00 73.34 H new ATOM 0 HG22 ILE A 10 -0.094 -5.071 -3.359 1.00 73.34 H new ATOM 0 HG23 ILE A 10 -1.704 -4.319 -3.261 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -2.890 -1.339 -1.246 1.00 3.24 H new ATOM 0 HD12 ILE A 10 -2.937 -2.812 -2.245 1.00 3.24 H new ATOM 0 HD13 ILE A 10 -2.636 -2.932 -0.495 1.00 3.24 H new ATOM 126 N THR A 11 0.082 -6.644 -1.681 1.00 22.22 N ATOM 127 CA THR A 11 0.935 -7.820 -1.804 1.00 42.12 C ATOM 128 C THR A 11 2.405 -7.425 -1.892 1.00 5.54 C ATOM 129 O THR A 11 3.287 -8.184 -1.488 1.00 30.15 O ATOM 130 CB THR A 11 0.564 -8.656 -3.044 1.00 52.23 C ATOM 131 OG1 THR A 11 -0.854 -8.633 -3.243 1.00 51.32 O ATOM 132 CG2 THR A 11 1.037 -10.093 -2.888 1.00 24.35 C ATOM 0 H THR A 11 -0.674 -6.598 -2.365 1.00 22.22 H new ATOM 0 HA THR A 11 0.776 -8.422 -0.909 1.00 42.12 H new ATOM 0 HB THR A 11 1.059 -8.220 -3.912 1.00 52.23 H new ATOM 0 HG1 THR A 11 -1.082 -9.165 -4.034 1.00 51.32 H new ATOM 0 HG21 THR A 11 0.764 -10.664 -3.775 1.00 24.35 H new ATOM 0 HG22 THR A 11 2.120 -10.108 -2.766 1.00 24.35 H new ATOM 0 HG23 THR A 11 0.566 -10.538 -2.011 1.00 24.35 H new ATOM 140 N LEU A 12 2.663 -6.235 -2.422 1.00 42.33 N ATOM 141 CA LEU A 12 4.027 -5.739 -2.562 1.00 52.12 C ATOM 142 C LEU A 12 4.699 -5.601 -1.200 1.00 23.43 C ATOM 143 O LEU A 12 4.062 -5.221 -0.217 1.00 15.54 O ATOM 144 CB LEU A 12 4.029 -4.390 -3.283 1.00 32.55 C ATOM 145 CG LEU A 12 3.687 -4.425 -4.773 1.00 74.22 C ATOM 146 CD1 LEU A 12 3.488 -3.015 -5.308 1.00 72.55 C ATOM 147 CD2 LEU A 12 4.777 -5.144 -5.554 1.00 74.22 C ATOM 0 H LEU A 12 1.945 -5.595 -2.762 1.00 42.33 H new ATOM 0 HA LEU A 12 4.590 -6.461 -3.153 1.00 52.12 H new ATOM 0 HB2 LEU A 12 3.318 -3.732 -2.783 1.00 32.55 H new ATOM 0 HB3 LEU A 12 5.015 -3.940 -3.167 1.00 32.55 H new ATOM 0 HG LEU A 12 2.754 -4.975 -4.899 1.00 74.22 H new ATOM 0 HD11 LEU A 12 3.245 -3.060 -6.370 1.00 72.55 H new ATOM 0 HD12 LEU A 12 2.672 -2.533 -4.769 1.00 72.55 H new ATOM 0 HD13 LEU A 12 4.404 -2.440 -5.169 1.00 72.55 H new ATOM 0 HD21 LEU A 12 4.517 -5.159 -6.612 1.00 74.22 H new ATOM 0 HD22 LEU A 12 5.725 -4.622 -5.421 1.00 74.22 H new ATOM 0 HD23 LEU A 12 4.872 -6.167 -5.189 1.00 74.22 H new ATOM 159 N LEU A 13 5.990 -5.911 -1.149 1.00 42.53 N ATOM 160 CA LEU A 13 6.751 -5.820 0.092 1.00 43.11 C ATOM 161 C LEU A 13 7.201 -4.386 0.351 1.00 14.51 C ATOM 162 O LEU A 13 6.885 -3.786 1.379 1.00 22.33 O ATOM 163 CB LEU A 13 7.967 -6.746 0.038 1.00 5.32 C ATOM 164 CG LEU A 13 9.202 -6.278 0.809 1.00 14.01 C ATOM 165 CD1 LEU A 13 8.869 -6.076 2.279 1.00 73.32 C ATOM 166 CD2 LEU A 13 10.339 -7.277 0.650 1.00 3.10 C ATOM 0 H LEU A 13 6.532 -6.228 -1.953 1.00 42.53 H new ATOM 0 HA LEU A 13 6.102 -6.131 0.910 1.00 43.11 H new ATOM 0 HB2 LEU A 13 7.672 -7.723 0.422 1.00 5.32 H new ATOM 0 HB3 LEU A 13 8.247 -6.885 -1.006 1.00 5.32 H new ATOM 0 HG LEU A 13 9.524 -5.322 0.396 1.00 14.01 H new ATOM 0 HD11 LEU A 13 9.760 -5.743 2.811 1.00 73.32 H new ATOM 0 HD12 LEU A 13 8.087 -5.323 2.375 1.00 73.32 H new ATOM 0 HD13 LEU A 13 8.522 -7.017 2.706 1.00 73.32 H new ATOM 0 HD21 LEU A 13 11.210 -6.928 1.205 1.00 3.10 H new ATOM 0 HD22 LEU A 13 10.027 -8.247 1.036 1.00 3.10 H new ATOM 0 HD23 LEU A 13 10.595 -7.372 -0.405 1.00 3.10 H new ATOM 178 N PRO A 14 7.955 -3.820 -0.603 1.00 44.14 N ATOM 179 CA PRO A 14 8.462 -2.449 -0.503 1.00 1.44 C ATOM 180 C PRO A 14 7.352 -1.410 -0.627 1.00 24.23 C ATOM 181 O PRO A 14 7.117 -0.863 -1.705 1.00 42.45 O ATOM 182 CB PRO A 14 9.430 -2.341 -1.684 1.00 53.41 C ATOM 183 CG PRO A 14 8.941 -3.348 -2.667 1.00 61.43 C ATOM 184 CD PRO A 14 8.370 -4.477 -1.855 1.00 25.12 C ATOM 0 HA PRO A 14 8.926 -2.256 0.464 1.00 1.44 H new ATOM 0 HB2 PRO A 14 9.425 -1.337 -2.109 1.00 53.41 H new ATOM 0 HB3 PRO A 14 10.454 -2.552 -1.377 1.00 53.41 H new ATOM 0 HG2 PRO A 14 8.184 -2.917 -3.323 1.00 61.43 H new ATOM 0 HG3 PRO A 14 9.753 -3.698 -3.304 1.00 61.43 H new ATOM 0 HD2 PRO A 14 7.527 -4.949 -2.360 1.00 25.12 H new ATOM 0 HD3 PRO A 14 9.110 -5.256 -1.674 1.00 25.12 H new ATOM 192 N LEU A 15 6.673 -1.141 0.483 1.00 25.00 N ATOM 193 CA LEU A 15 5.588 -0.166 0.499 1.00 63.21 C ATOM 194 C LEU A 15 5.695 0.748 1.715 1.00 33.43 C ATOM 195 O LEU A 15 6.715 0.765 2.405 1.00 14.01 O ATOM 196 CB LEU A 15 4.235 -0.880 0.500 1.00 13.14 C ATOM 197 CG LEU A 15 4.104 -2.072 -0.449 1.00 53.31 C ATOM 198 CD1 LEU A 15 2.690 -2.631 -0.411 1.00 63.42 C ATOM 199 CD2 LEU A 15 4.483 -1.669 -1.867 1.00 12.54 C ATOM 0 H LEU A 15 6.855 -1.584 1.383 1.00 25.00 H new ATOM 0 HA LEU A 15 5.668 0.446 -0.400 1.00 63.21 H new ATOM 0 HB2 LEU A 15 4.029 -1.224 1.514 1.00 13.14 H new ATOM 0 HB3 LEU A 15 3.463 -0.153 0.247 1.00 13.14 H new ATOM 0 HG LEU A 15 4.790 -2.852 -0.119 1.00 53.31 H new ATOM 0 HD11 LEU A 15 2.615 -3.479 -1.092 1.00 63.42 H new ATOM 0 HD12 LEU A 15 2.455 -2.958 0.602 1.00 63.42 H new ATOM 0 HD13 LEU A 15 1.985 -1.858 -0.715 1.00 63.42 H new ATOM 0 HD21 LEU A 15 4.384 -2.530 -2.529 1.00 12.54 H new ATOM 0 HD22 LEU A 15 3.822 -0.872 -2.207 1.00 12.54 H new ATOM 0 HD23 LEU A 15 5.514 -1.317 -1.882 1.00 12.54 H new ATOM 211 N CYS A 16 4.635 1.506 1.974 1.00 61.13 N ATOM 212 CA CYS A 16 4.607 2.421 3.108 1.00 24.35 C ATOM 213 C CYS A 16 5.126 1.739 4.371 1.00 71.34 C ATOM 214 O CYS A 16 5.024 0.521 4.518 1.00 1.25 O ATOM 215 CB CYS A 16 3.185 2.936 3.340 1.00 2.42 C ATOM 216 SG CYS A 16 3.078 4.313 4.529 1.00 15.21 S ATOM 0 H CYS A 16 3.783 1.504 1.413 1.00 61.13 H new ATOM 0 HA CYS A 16 5.258 3.264 2.878 1.00 24.35 H new ATOM 0 HB2 CYS A 16 2.767 3.260 2.387 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.566 2.113 3.697 1.00 2.42 H new ATOM 221 N PHE A 17 5.682 2.534 5.280 1.00 24.31 N ATOM 222 CA PHE A 17 6.217 2.007 6.530 1.00 63.23 C ATOM 223 C PHE A 17 5.163 1.192 7.273 1.00 60.43 C ATOM 224 O PHE A 17 3.987 1.198 6.909 1.00 41.01 O ATOM 225 CB PHE A 17 6.714 3.150 7.418 1.00 2.55 C ATOM 226 CG PHE A 17 7.896 3.882 6.848 1.00 51.31 C ATOM 227 CD1 PHE A 17 9.182 3.570 7.256 1.00 45.30 C ATOM 228 CD2 PHE A 17 7.719 4.881 5.905 1.00 20.24 C ATOM 229 CE1 PHE A 17 10.272 4.241 6.734 1.00 71.32 C ATOM 230 CE2 PHE A 17 8.805 5.556 5.379 1.00 71.33 C ATOM 231 CZ PHE A 17 10.083 5.236 5.795 1.00 34.13 C ATOM 0 H PHE A 17 5.774 3.544 5.174 1.00 24.31 H new ATOM 0 HA PHE A 17 7.054 1.351 6.290 1.00 63.23 H new ATOM 0 HB2 PHE A 17 5.900 3.858 7.575 1.00 2.55 H new ATOM 0 HB3 PHE A 17 6.982 2.750 8.396 1.00 2.55 H new ATOM 0 HD1 PHE A 17 9.335 2.793 7.991 1.00 45.30 H new ATOM 0 HD2 PHE A 17 6.722 5.135 5.577 1.00 20.24 H new ATOM 0 HE1 PHE A 17 11.270 3.988 7.060 1.00 71.32 H new ATOM 0 HE2 PHE A 17 8.654 6.333 4.644 1.00 71.33 H new ATOM 0 HZ PHE A 17 10.933 5.763 5.387 1.00 34.13 H new ATOM 241 N LYS A 18 5.593 0.491 8.316 1.00 1.21 N ATOM 242 CA LYS A 18 4.688 -0.330 9.112 1.00 62.13 C ATOM 243 C LYS A 18 3.686 0.539 9.866 1.00 15.42 C ATOM 244 O LYS A 18 2.472 0.402 9.715 1.00 3.42 O ATOM 245 CB LYS A 18 5.481 -1.187 10.101 1.00 0.31 C ATOM 246 CG LYS A 18 4.745 -1.451 11.403 1.00 31.53 C ATOM 247 CD LYS A 18 5.400 -2.569 12.197 1.00 52.31 C ATOM 248 CE LYS A 18 6.509 -2.040 13.094 1.00 61.14 C ATOM 249 NZ LYS A 18 5.990 -1.605 14.420 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.563 0.475 8.630 1.00 1.21 H new ATOM 0 HA LYS A 18 4.138 -0.983 8.434 1.00 62.13 H new ATOM 0 HB2 LYS A 18 5.723 -2.140 9.630 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.426 -0.691 10.322 1.00 0.31 H new ATOM 0 HG2 LYS A 18 4.726 -0.541 12.002 1.00 31.53 H new ATOM 0 HG3 LYS A 18 3.709 -1.714 11.190 1.00 31.53 H new ATOM 0 HD2 LYS A 18 4.649 -3.074 12.805 1.00 52.31 H new ATOM 0 HD3 LYS A 18 5.808 -3.312 11.512 1.00 52.31 H new ATOM 0 HE2 LYS A 18 7.262 -2.815 13.235 1.00 61.14 H new ATOM 0 HE3 LYS A 18 7.003 -1.201 12.604 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 6.776 -1.251 15.002 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 5.290 -0.848 14.287 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 5.541 -2.412 14.899 1.00 1.02 H new ATOM 263 N PRO A 19 4.204 1.457 10.695 1.00 32.10 N ATOM 264 CA PRO A 19 3.372 2.368 11.487 1.00 3.04 C ATOM 265 C PRO A 19 2.665 3.406 10.622 1.00 51.54 C ATOM 266 O PRO A 19 1.456 3.609 10.743 1.00 31.43 O ATOM 267 CB PRO A 19 4.377 3.046 12.421 1.00 72.15 C ATOM 268 CG PRO A 19 5.679 2.964 11.700 1.00 62.23 C ATOM 269 CD PRO A 19 5.642 1.677 10.924 1.00 70.32 C ATOM 0 HA PRO A 19 2.574 1.841 12.009 1.00 3.04 H new ATOM 0 HB2 PRO A 19 4.098 4.081 12.618 1.00 72.15 H new ATOM 0 HB3 PRO A 19 4.426 2.540 13.385 1.00 72.15 H new ATOM 0 HG2 PRO A 19 5.811 3.817 11.035 1.00 62.23 H new ATOM 0 HG3 PRO A 19 6.514 2.974 12.400 1.00 62.23 H new ATOM 0 HD2 PRO A 19 6.190 1.758 9.986 1.00 70.32 H new ATOM 0 HD3 PRO A 19 6.090 0.857 11.485 1.00 70.32 H new ATOM 277 N ILE A 20 3.425 4.060 9.750 1.00 72.31 N ATOM 278 CA ILE A 20 2.869 5.076 8.865 1.00 33.31 C ATOM 279 C ILE A 20 1.661 4.541 8.104 1.00 13.21 C ATOM 280 O ILE A 20 0.765 5.298 7.727 1.00 71.52 O ATOM 281 CB ILE A 20 3.918 5.576 7.854 1.00 73.31 C ATOM 282 CG1 ILE A 20 5.159 6.091 8.585 1.00 10.13 C ATOM 283 CG2 ILE A 20 3.326 6.665 6.971 1.00 33.12 C ATOM 284 CD1 ILE A 20 4.866 7.219 9.550 1.00 61.13 C ATOM 0 H ILE A 20 4.427 3.905 9.638 1.00 72.31 H new ATOM 0 HA ILE A 20 2.558 5.909 9.496 1.00 33.31 H new ATOM 0 HB ILE A 20 4.215 4.742 7.219 1.00 73.31 H new ATOM 0 HG12 ILE A 20 5.618 5.267 9.131 1.00 10.13 H new ATOM 0 HG13 ILE A 20 5.888 6.432 7.850 1.00 10.13 H new ATOM 0 HG21 ILE A 20 4.079 7.008 6.262 1.00 33.12 H new ATOM 0 HG22 ILE A 20 2.470 6.267 6.426 1.00 33.12 H new ATOM 0 HG23 ILE A 20 3.004 7.501 7.591 1.00 33.12 H new ATOM 0 HD11 ILE A 20 5.791 7.534 10.033 1.00 61.13 H new ATOM 0 HD12 ILE A 20 4.435 8.060 9.007 1.00 61.13 H new ATOM 0 HD13 ILE A 20 4.160 6.876 10.307 1.00 61.13 H new ATOM 296 N CYS A 21 1.640 3.231 7.883 1.00 45.53 N ATOM 297 CA CYS A 21 0.542 2.592 7.168 1.00 4.24 C ATOM 298 C CYS A 21 0.255 1.206 7.738 1.00 2.02 C ATOM 299 O CYS A 21 0.820 0.209 7.287 1.00 61.32 O ATOM 300 CB CYS A 21 0.868 2.485 5.678 1.00 73.55 C ATOM 301 SG CYS A 21 0.906 4.086 4.808 1.00 24.15 S ATOM 0 H CYS A 21 2.372 2.590 8.189 1.00 45.53 H new ATOM 0 HA CYS A 21 -0.348 3.209 7.294 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.836 1.998 5.563 1.00 73.55 H new ATOM 0 HB3 CYS A 21 0.129 1.842 5.201 1.00 73.55 H new ATOM 306 N ILE A 22 -0.626 1.151 8.731 1.00 3.24 N ATOM 307 CA ILE A 22 -0.989 -0.113 9.361 1.00 15.53 C ATOM 308 C ILE A 22 -2.296 -0.654 8.794 1.00 20.44 C ATOM 309 O ILE A 22 -3.288 0.063 8.659 1.00 73.33 O ATOM 310 CB ILE A 22 -1.128 0.039 10.887 1.00 22.41 C ATOM 311 CG1 ILE A 22 0.163 0.601 11.486 1.00 4.40 C ATOM 312 CG2 ILE A 22 -1.474 -1.299 11.523 1.00 13.45 C ATOM 313 CD1 ILE A 22 0.056 0.922 12.960 1.00 41.44 C ATOM 0 H ILE A 22 -1.102 1.967 9.117 1.00 3.24 H new ATOM 0 HA ILE A 22 -0.184 -0.816 9.146 1.00 15.53 H new ATOM 0 HB ILE A 22 -1.937 0.739 11.095 1.00 22.41 H new ATOM 0 HG12 ILE A 22 0.967 -0.120 11.337 1.00 4.40 H new ATOM 0 HG13 ILE A 22 0.441 1.505 10.945 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -1.569 -1.175 12.602 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -2.417 -1.663 11.115 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -0.684 -2.019 11.308 1.00 13.45 H new ATOM 0 HD11 ILE A 22 1.008 1.316 13.317 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -0.725 1.666 13.115 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -0.192 0.016 13.513 1.00 41.44 H new ATOM 325 N PRO A 23 -2.301 -1.952 8.455 1.00 3.11 N ATOM 326 CA PRO A 23 -3.482 -2.621 7.899 1.00 22.31 C ATOM 327 C PRO A 23 -4.594 -2.784 8.929 1.00 64.35 C ATOM 328 O PRO A 23 -5.754 -2.467 8.663 1.00 64.41 O ATOM 329 CB PRO A 23 -2.946 -3.988 7.470 1.00 71.00 C ATOM 330 CG PRO A 23 -1.760 -4.222 8.341 1.00 71.35 C ATOM 331 CD PRO A 23 -1.156 -2.867 8.589 1.00 74.24 C ATOM 0 HA PRO A 23 -3.929 -2.049 7.086 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -3.696 -4.767 7.605 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -2.669 -3.991 6.416 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -2.051 -4.697 9.278 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -1.044 -4.886 7.856 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.705 -2.804 9.579 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.372 -2.638 7.867 1.00 74.24 H new ATOM 339 N THR A 24 -4.234 -3.282 10.109 1.00 35.23 N ATOM 340 CA THR A 24 -5.202 -3.488 11.179 1.00 52.02 C ATOM 341 C THR A 24 -5.814 -2.167 11.629 1.00 41.21 C ATOM 342 O THR A 24 -6.899 -2.139 12.210 1.00 51.11 O ATOM 343 CB THR A 24 -4.557 -4.182 12.393 1.00 24.44 C ATOM 344 OG1 THR A 24 -3.535 -3.347 12.950 1.00 60.50 O ATOM 345 CG2 THR A 24 -3.961 -5.525 11.996 1.00 2.22 C ATOM 0 H THR A 24 -3.279 -3.550 10.347 1.00 35.23 H new ATOM 0 HA THR A 24 -5.986 -4.130 10.777 1.00 52.02 H new ATOM 0 HB THR A 24 -5.333 -4.353 13.139 1.00 24.44 H new ATOM 0 HG1 THR A 24 -3.131 -3.795 13.722 1.00 60.50 H new ATOM 0 HG21 THR A 24 -3.511 -5.996 12.870 1.00 2.22 H new ATOM 0 HG22 THR A 24 -4.746 -6.169 11.600 1.00 2.22 H new ATOM 0 HG23 THR A 24 -3.198 -5.373 11.233 1.00 2.22 H new ATOM 353 N LEU A 25 -5.112 -1.072 11.358 1.00 73.44 N ATOM 354 CA LEU A 25 -5.587 0.255 11.735 1.00 11.53 C ATOM 355 C LEU A 25 -5.746 0.367 13.247 1.00 74.14 C ATOM 356 O LEU A 25 -5.856 -0.631 13.960 1.00 21.24 O ATOM 357 CB LEU A 25 -6.919 0.556 11.046 1.00 35.20 C ATOM 358 CG LEU A 25 -6.830 1.085 9.614 1.00 34.14 C ATOM 359 CD1 LEU A 25 -8.215 1.180 8.993 1.00 23.31 C ATOM 360 CD2 LEU A 25 -6.138 2.440 9.588 1.00 13.33 C ATOM 0 H LEU A 25 -4.212 -1.077 10.879 1.00 73.44 H new ATOM 0 HA LEU A 25 -4.845 0.985 11.412 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -7.515 -0.356 11.039 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -7.460 1.286 11.649 1.00 35.20 H new ATOM 0 HG LEU A 25 -6.237 0.385 9.025 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -8.132 1.558 7.974 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -8.675 0.192 8.977 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -8.832 1.858 9.582 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -6.084 2.801 8.561 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -6.704 3.149 10.192 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -5.130 2.342 9.992 1.00 13.33 H new ATOM 372 N PRO A 26 -5.762 1.610 13.751 1.00 73.52 N ATOM 373 CA PRO A 26 -5.911 1.882 15.184 1.00 3.22 C ATOM 374 C PRO A 26 -7.310 1.552 15.694 1.00 5.35 C ATOM 375 O PRO A 26 -8.241 1.325 14.921 1.00 41.33 O ATOM 376 CB PRO A 26 -5.644 3.385 15.289 1.00 25.40 C ATOM 377 CG PRO A 26 -5.989 3.926 13.944 1.00 11.45 C ATOM 378 CD PRO A 26 -5.636 2.845 12.960 1.00 24.41 C ATOM 0 HA PRO A 26 -5.238 1.273 15.787 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -6.254 3.842 16.068 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -4.603 3.585 15.541 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -7.048 4.177 13.884 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -5.432 4.840 13.736 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -6.311 2.845 12.104 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -4.626 2.971 12.570 1.00 24.41 H new ATOM 386 N PRO A 27 -7.463 1.525 17.026 1.00 30.52 N ATOM 387 CA PRO A 27 -8.746 1.225 17.669 1.00 3.15 C ATOM 388 C PRO A 27 -9.766 2.342 17.476 1.00 53.11 C ATOM 389 O PRO A 27 -9.469 3.370 16.866 1.00 12.54 O ATOM 390 CB PRO A 27 -8.378 1.087 19.148 1.00 62.32 C ATOM 391 CG PRO A 27 -7.141 1.903 19.308 1.00 12.35 C ATOM 392 CD PRO A 27 -6.397 1.786 18.007 1.00 13.31 C ATOM 0 HA PRO A 27 -9.215 0.336 17.248 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.179 1.452 19.791 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -8.203 0.045 19.417 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -7.385 2.943 19.526 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -6.536 1.537 20.138 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -5.851 2.700 17.773 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -5.668 0.976 18.033 1.00 13.31 H new ATOM 400 N LEU A 28 -10.970 2.134 17.999 1.00 52.22 N ATOM 401 CA LEU A 28 -12.035 3.124 17.884 1.00 63.02 C ATOM 402 C LEU A 28 -12.372 3.395 16.421 1.00 11.23 C ATOM 403 O LEU A 28 -12.962 4.423 16.088 1.00 22.14 O ATOM 404 CB LEU A 28 -11.624 4.426 18.574 1.00 52.01 C ATOM 405 CG LEU A 28 -12.377 4.772 19.859 1.00 52.11 C ATOM 406 CD1 LEU A 28 -13.858 4.965 19.574 1.00 54.41 C ATOM 407 CD2 LEU A 28 -12.171 3.687 20.906 1.00 1.33 C ATOM 0 H LEU A 28 -11.233 1.289 18.506 1.00 52.22 H new ATOM 0 HA LEU A 28 -12.923 2.724 18.374 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -10.560 4.372 18.804 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -11.756 5.245 17.867 1.00 52.01 H new ATOM 0 HG LEU A 28 -11.978 5.708 20.251 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -14.378 5.211 20.500 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -13.988 5.777 18.859 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -14.271 4.046 19.159 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -12.714 3.950 21.814 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -12.543 2.737 20.523 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -11.109 3.596 21.132 1.00 1.33 H new ATOM 419 N THR A 29 -11.995 2.464 15.550 1.00 54.15 N ATOM 420 CA THR A 29 -12.258 2.600 14.123 1.00 42.35 C ATOM 421 C THR A 29 -13.426 1.721 13.693 1.00 42.22 C ATOM 422 O THR A 29 -13.243 0.733 12.983 1.00 4.55 O ATOM 423 CB THR A 29 -11.018 2.234 13.286 1.00 35.23 C ATOM 424 OG1 THR A 29 -9.883 2.982 13.737 1.00 34.35 O ATOM 425 CG2 THR A 29 -11.260 2.511 11.810 1.00 54.42 C ATOM 0 H THR A 29 -11.506 1.607 15.809 1.00 54.15 H new ATOM 0 HA THR A 29 -12.510 3.646 13.946 1.00 42.35 H new ATOM 0 HB THR A 29 -10.824 1.169 13.413 1.00 35.23 H new ATOM 0 HG1 THR A 29 -9.108 2.387 13.814 1.00 34.35 H new ATOM 0 HG21 THR A 29 -10.370 2.245 11.239 1.00 54.42 H new ATOM 0 HG22 THR A 29 -12.105 1.917 11.462 1.00 54.42 H new ATOM 0 HG23 THR A 29 -11.478 3.570 11.669 1.00 54.42 H new ATOM 433 N GLY A 30 -14.628 2.088 14.126 1.00 5.11 N ATOM 434 CA GLY A 30 -15.809 1.321 13.774 1.00 14.12 C ATOM 435 C GLY A 30 -16.291 0.444 14.913 1.00 72.32 C ATOM 436 O GLY A 30 -16.953 -0.569 14.688 1.00 71.11 O ATOM 0 H GLY A 30 -14.805 2.902 14.714 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -16.607 2.003 13.481 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -15.589 0.698 12.907 1.00 14.12 H new ATOM 440 N GLY A 31 -15.957 0.832 16.140 1.00 25.30 N ATOM 441 CA GLY A 31 -16.367 0.062 17.299 1.00 65.12 C ATOM 442 C GLY A 31 -15.374 -1.027 17.653 1.00 75.03 C ATOM 443 O GLY A 31 -15.748 -2.068 18.193 1.00 24.12 O ATOM 0 H GLY A 31 -15.410 1.666 16.352 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -16.487 0.731 18.151 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -17.341 -0.388 17.107 1.00 65.12 H new ATOM 447 N HIS A 32 -14.102 -0.788 17.347 1.00 15.21 N ATOM 448 CA HIS A 32 -13.051 -1.757 17.635 1.00 61.41 C ATOM 449 C HIS A 32 -12.860 -1.920 19.140 1.00 51.14 C ATOM 450 O HIS A 32 -12.229 -1.087 19.789 1.00 20.32 O ATOM 451 CB HIS A 32 -11.736 -1.323 16.987 1.00 71.20 C ATOM 452 CG HIS A 32 -10.851 -2.469 16.603 1.00 34.13 C ATOM 453 ND1 HIS A 32 -10.083 -2.475 15.458 1.00 74.11 N ATOM 454 CD2 HIS A 32 -10.613 -3.650 17.220 1.00 35.11 C ATOM 455 CE1 HIS A 32 -9.412 -3.611 15.387 1.00 12.22 C ATOM 456 NE2 HIS A 32 -9.716 -4.341 16.445 1.00 11.43 N ATOM 0 H HIS A 32 -13.775 0.068 16.900 1.00 15.21 H new ATOM 0 HA HIS A 32 -13.353 -2.718 17.218 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -11.956 -0.731 16.099 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -11.197 -0.674 17.677 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -11.048 -3.986 18.150 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -8.731 -3.894 14.598 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -9.344 -5.268 16.652 1.00 11.43 H new ATOM 464 N ALA A 33 -13.411 -2.998 19.688 1.00 32.43 N ATOM 465 CA ALA A 33 -13.300 -3.271 21.116 1.00 33.44 C ATOM 466 C ALA A 33 -13.914 -2.144 21.939 1.00 13.02 C ATOM 467 O ALA A 33 -13.514 -1.907 23.080 1.00 74.44 O ATOM 468 CB ALA A 33 -11.843 -3.477 21.502 1.00 33.01 C ATOM 0 H ALA A 33 -13.939 -3.697 19.165 1.00 32.43 H new ATOM 0 HA ALA A 33 -13.853 -4.185 21.331 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -11.775 -3.680 22.571 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -11.435 -4.321 20.946 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -11.274 -2.578 21.266 1.00 33.01 H new TER 474 ALA A 33