USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 270 hydrogens (33 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 21 NLE HN2 : A 21 NLE N : A 20 GLU C :(H bumps) USER MOD NoAdj-H: A 21 NLE H : A 21 NLE N : A 20 GLU C :(H bumps) USER MOD NoAdj-H: A 38 NLE HN2 : A 38 NLE N : A 37 LEU C :(H bumps) USER MOD NoAdj-H: A 38 NLE H : A 38 NLE N : A 37 LEU C :(H bumps) USER MOD Single : A 13 HIS : no HD1:sc= -0.374 X(o=-0.37,f=-0.041) USER MOD Single : A 26 GLN :FLIP amide:sc= -1.84 F(o=-3.6!,f=-1.8) USER MOD Single : A 29 GLN : amide:sc=-0.00523 K(o=-0.0052,f=-1.1) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.277 F(o=-1.1,f=-0.28) USER MOD Single : A 33 LYS NZ :NH3+ 140:sc= -16.7! (180deg=-20.5!) USER MOD Single : A 34 ASN : amide:sc= -1.4! C(o=-1.4!,f=-1.3!) USER MOD Single : A 36 LYS NZ :NH3+ 165:sc= 0.767 (180deg=0.556) USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 12 -4.271 23.323 -6.341 1.00 0.00 N HETATM 2 CA DPN A 12 -3.476 22.357 -5.522 1.00 0.00 C HETATM 3 C DPN A 12 -4.255 21.064 -5.274 1.00 0.00 C HETATM 4 O DPN A 12 -5.456 20.997 -5.530 1.00 0.00 O HETATM 5 CB DPN A 12 -3.110 23.020 -4.185 1.00 0.00 C HETATM 6 CG DPN A 12 -2.582 24.420 -4.328 1.00 0.00 C HETATM 7 CD1 DPN A 12 -3.360 25.508 -3.965 1.00 0.00 C HETATM 8 CD2 DPN A 12 -1.310 24.648 -4.828 1.00 0.00 C HETATM 9 CE1 DPN A 12 -2.880 26.796 -4.098 1.00 0.00 C HETATM 10 CE2 DPN A 12 -0.824 25.935 -4.963 1.00 0.00 C HETATM 11 CZ DPN A 12 -1.610 27.011 -4.597 1.00 0.00 C HETATM 0 HZ DPN A 12 -1.229 28.027 -4.702 1.00 0.00 H new HETATM 0 HE2 DPN A 12 0.178 26.101 -5.358 1.00 0.00 H new HETATM 0 HE1 DPN A 12 -3.503 27.643 -3.809 1.00 0.00 H new HETATM 0 HD2 DPN A 12 -0.686 23.803 -5.118 1.00 0.00 H new HETATM 0 HD1 DPN A 12 -4.363 25.345 -3.570 1.00 0.00 H new HETATM 0 HB3 DPN A 12 -3.992 23.038 -3.545 1.00 0.00 H new HETATM 0 HB2 DPN A 12 -2.362 22.409 -3.680 1.00 0.00 H new HETATM 0 HA DPN A 12 -2.570 22.095 -6.069 1.00 0.00 H new HETATM 0 H2 DPN A 12 -3.876 24.231 -6.585 1.00 0.00 H new HETATM 0 H DPN A 12 -5.209 23.074 -6.656 1.00 0.00 H new ATOM 23 N HIS A 13 -3.556 20.048 -4.777 1.00 0.00 N ATOM 24 CA HIS A 13 -4.164 18.750 -4.488 1.00 0.00 C ATOM 25 C HIS A 13 -4.110 18.451 -2.988 1.00 0.00 C ATOM 26 O HIS A 13 -3.319 19.046 -2.255 1.00 0.00 O ATOM 27 CB HIS A 13 -3.464 17.635 -5.280 1.00 0.00 C ATOM 28 CG HIS A 13 -2.219 18.067 -5.998 1.00 0.00 C ATOM 29 ND1 HIS A 13 -2.234 18.694 -7.226 1.00 0.00 N ATOM 30 CD2 HIS A 13 -0.916 17.958 -5.651 1.00 0.00 C ATOM 31 CE1 HIS A 13 -0.993 18.949 -7.604 1.00 0.00 C ATOM 32 NE2 HIS A 13 -0.173 18.511 -6.664 1.00 0.00 N ATOM 0 H HIS A 13 -2.560 20.098 -4.564 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.209 18.788 -4.796 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.211 16.825 -4.596 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.166 17.229 -6.009 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -0.531 17.517 -4.743 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.699 19.433 -8.524 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.845 18.574 -6.688 1.00 0.00 H new ATOM 41 N LEU A 14 -4.963 17.534 -2.540 1.00 0.00 N ATOM 42 CA LEU A 14 -5.022 17.162 -1.128 1.00 0.00 C ATOM 43 C LEU A 14 -5.621 15.765 -0.933 1.00 0.00 C ATOM 44 O LEU A 14 -4.929 14.847 -0.493 1.00 0.00 O ATOM 45 CB LEU A 14 -5.820 18.205 -0.334 1.00 0.00 C ATOM 46 CG LEU A 14 -6.977 18.872 -1.088 1.00 0.00 C ATOM 47 CD1 LEU A 14 -8.284 18.685 -0.337 1.00 0.00 C ATOM 48 CD2 LEU A 14 -6.693 20.351 -1.295 1.00 0.00 C ATOM 0 H LEU A 14 -5.624 17.034 -3.134 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.000 17.135 -0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.221 17.726 0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.134 18.982 0.002 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.070 18.396 -2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.092 19.165 -0.888 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.496 17.621 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.203 19.135 0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.524 20.809 -1.832 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.574 20.838 -0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.778 20.468 -1.875 1.00 0.00 H new ATOM 60 N LEU A 15 -6.906 15.607 -1.261 1.00 0.00 N ATOM 61 CA LEU A 15 -7.584 14.314 -1.119 1.00 0.00 C ATOM 62 C LEU A 15 -6.759 13.197 -1.757 1.00 0.00 C ATOM 63 O LEU A 15 -6.459 12.188 -1.113 1.00 0.00 O ATOM 64 CB LEU A 15 -8.980 14.367 -1.751 1.00 0.00 C ATOM 65 CG LEU A 15 -9.991 15.258 -1.025 1.00 0.00 C ATOM 66 CD1 LEU A 15 -10.514 16.340 -1.953 1.00 0.00 C ATOM 67 CD2 LEU A 15 -11.140 14.425 -0.480 1.00 0.00 C ATOM 0 H LEU A 15 -7.497 16.355 -1.625 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.689 14.101 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.883 14.718 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.379 13.354 -1.796 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.485 15.739 -0.188 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.231 16.963 -1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.684 16.957 -2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -11.003 15.878 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.849 15.075 0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.643 13.917 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -10.753 13.685 0.221 1.00 0.00 H new ATOM 79 N ARG A 16 -6.384 13.389 -3.023 1.00 0.00 N ATOM 80 CA ARG A 16 -5.580 12.397 -3.738 1.00 0.00 C ATOM 81 C ARG A 16 -4.264 12.130 -3.011 1.00 0.00 C ATOM 82 O ARG A 16 -3.814 10.988 -2.944 1.00 0.00 O ATOM 83 CB ARG A 16 -5.321 12.813 -5.195 1.00 0.00 C ATOM 84 CG ARG A 16 -5.040 14.295 -5.411 1.00 0.00 C ATOM 85 CD ARG A 16 -5.764 14.807 -6.647 1.00 0.00 C ATOM 86 NE ARG A 16 -7.187 15.061 -6.389 1.00 0.00 N ATOM 87 CZ ARG A 16 -8.109 15.214 -7.337 1.00 0.00 C ATOM 88 NH1 ARG A 16 -7.784 15.131 -8.614 1.00 0.00 N ATOM 89 NH2 ARG A 16 -9.362 15.447 -7.001 1.00 0.00 N ATOM 0 H ARG A 16 -6.622 14.216 -3.571 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.155 11.471 -3.758 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.474 12.241 -5.573 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.187 12.534 -5.794 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.359 14.862 -4.536 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.967 14.454 -5.520 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.289 15.726 -6.990 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.667 14.078 -7.452 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.490 15.125 -5.417 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.817 14.948 -8.883 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.500 15.250 -9.331 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.623 15.510 -6.017 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.071 15.565 -7.725 1.00 0.00 H new ATOM 103 N GLU A 17 -3.669 13.176 -2.434 1.00 0.00 N ATOM 104 CA GLU A 17 -2.431 13.031 -1.683 1.00 0.00 C ATOM 105 C GLU A 17 -2.635 12.051 -0.532 1.00 0.00 C ATOM 106 O GLU A 17 -1.796 11.185 -0.275 1.00 0.00 O ATOM 107 CB GLU A 17 -1.990 14.395 -1.153 1.00 0.00 C ATOM 108 CG GLU A 17 -0.621 14.835 -1.651 1.00 0.00 C ATOM 109 CD GLU A 17 -0.710 15.864 -2.760 1.00 0.00 C ATOM 110 OE1 GLU A 17 -1.447 15.621 -3.740 1.00 0.00 O ATOM 111 OE2 GLU A 17 -0.045 16.915 -2.649 1.00 0.00 O ATOM 0 H GLU A 17 -4.028 14.130 -2.475 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.652 12.640 -2.338 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.729 15.143 -1.442 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.977 14.364 -0.064 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.052 15.250 -0.819 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.072 13.965 -2.010 1.00 0.00 H new ATOM 118 N VAL A 18 -3.782 12.174 0.135 1.00 0.00 N ATOM 119 CA VAL A 18 -4.128 11.282 1.237 1.00 0.00 C ATOM 120 C VAL A 18 -4.428 9.890 0.694 1.00 0.00 C ATOM 121 O VAL A 18 -3.947 8.884 1.225 1.00 0.00 O ATOM 122 CB VAL A 18 -5.323 11.830 2.066 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.570 10.965 1.919 1.00 0.00 C ATOM 124 CG2 VAL A 18 -4.937 11.955 3.531 1.00 0.00 C ATOM 0 H VAL A 18 -4.486 12.883 -0.070 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.275 11.223 1.913 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.565 12.817 1.672 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.378 11.387 2.516 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.870 10.935 0.872 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.354 9.954 2.264 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.784 12.340 4.099 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.656 10.976 3.918 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.094 12.639 3.628 1.00 0.00 H new ATOM 134 N LEU A 19 -5.192 9.839 -0.399 1.00 0.00 N ATOM 135 CA LEU A 19 -5.510 8.570 -1.042 1.00 0.00 C ATOM 136 C LEU A 19 -4.220 7.883 -1.481 1.00 0.00 C ATOM 137 O LEU A 19 -4.110 6.656 -1.431 1.00 0.00 O ATOM 138 CB LEU A 19 -6.430 8.788 -2.250 1.00 0.00 C ATOM 139 CG LEU A 19 -7.884 9.125 -1.916 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.389 10.242 -2.810 1.00 0.00 C ATOM 141 CD2 LEU A 19 -8.763 7.897 -2.069 1.00 0.00 C ATOM 0 H LEU A 19 -5.598 10.658 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.033 7.935 -0.327 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.019 9.594 -2.858 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.415 7.887 -2.863 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.928 9.459 -0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.425 10.469 -2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.777 11.131 -2.662 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.329 9.929 -3.852 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.794 8.155 -1.827 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.710 7.538 -3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.417 7.115 -1.393 1.00 0.00 H new ATOM 153 N GLU A 20 -3.238 8.693 -1.883 1.00 0.00 N ATOM 154 CA GLU A 20 -1.945 8.187 -2.300 1.00 0.00 C ATOM 155 C GLU A 20 -1.135 7.746 -1.084 1.00 0.00 C ATOM 156 O GLU A 20 -0.299 6.849 -1.177 1.00 0.00 O ATOM 157 CB GLU A 20 -1.202 9.265 -3.086 1.00 0.00 C ATOM 158 CG GLU A 20 -1.034 8.937 -4.561 1.00 0.00 C ATOM 159 CD GLU A 20 -0.470 7.550 -4.808 1.00 0.00 C ATOM 160 OE1 GLU A 20 0.769 7.402 -4.800 1.00 0.00 O ATOM 161 OE2 GLU A 20 -1.270 6.613 -5.014 1.00 0.00 O ATOM 0 H GLU A 20 -3.323 9.709 -1.926 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.087 7.320 -2.945 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.741 10.208 -2.991 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.218 9.414 -2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.001 9.022 -5.057 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.375 9.676 -5.017 1.00 0.00 H new HETATM 168 N NLE A 21 -1.419 8.359 0.067 1.00 0.00 N HETATM 169 CA NLE A 21 -0.746 8.005 1.313 1.00 0.00 C HETATM 170 C NLE A 21 -1.175 6.603 1.737 1.00 0.00 C HETATM 171 O NLE A 21 -0.354 5.788 2.157 1.00 0.00 O HETATM 172 CB NLE A 21 -1.076 9.024 2.408 1.00 0.00 C HETATM 173 CG NLE A 21 -0.293 8.817 3.696 1.00 0.00 C HETATM 174 CD NLE A 21 -0.474 9.984 4.654 1.00 0.00 C HETATM 175 CE NLE A 21 -1.906 10.190 5.084 1.00 0.00 C HETATM 0 HG3 NLE A 21 -0.621 7.896 4.178 1.00 0.00 H new HETATM 0 HG2 NLE A 21 0.765 8.697 3.464 1.00 0.00 H new HETATM 0 HE3 NLE A 21 -2.524 10.387 4.208 1.00 0.00 H new HETATM 0 HE2 NLE A 21 -2.267 9.294 5.589 1.00 0.00 H new HETATM 0 HE1 NLE A 21 -1.963 11.038 5.766 1.00 0.00 H new HETATM 0 HD3 NLE A 21 0.143 9.818 5.537 1.00 0.00 H new HETATM 0 HD2 NLE A 21 -0.111 10.895 4.178 1.00 0.00 H new HETATM 0 HB3 NLE A 21 -0.877 10.027 2.030 1.00 0.00 H new HETATM 0 HB2 NLE A 21 -2.142 8.973 2.630 1.00 0.00 H new HETATM 0 HA NLE A 21 0.333 8.017 1.156 1.00 0.00 H new ATOM 187 N ALA A 22 -2.472 6.320 1.581 1.00 0.00 N ATOM 188 CA ALA A 22 -3.012 5.003 1.905 1.00 0.00 C ATOM 189 C ALA A 22 -2.595 3.999 0.830 1.00 0.00 C ATOM 190 O ALA A 22 -2.323 2.832 1.119 1.00 0.00 O ATOM 191 CB ALA A 22 -4.528 5.066 2.032 1.00 0.00 C ATOM 0 H ALA A 22 -3.163 6.985 1.233 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.610 4.676 2.864 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.914 4.076 2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.798 5.764 2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.958 5.403 1.089 1.00 0.00 H new ATOM 197 N ARG A 23 -2.524 4.480 -0.414 1.00 0.00 N ATOM 198 CA ARG A 23 -2.115 3.657 -1.543 1.00 0.00 C ATOM 199 C ARG A 23 -0.617 3.357 -1.459 1.00 0.00 C ATOM 200 O ARG A 23 0.121 4.049 -0.755 1.00 0.00 O ATOM 201 CB ARG A 23 -2.437 4.387 -2.849 1.00 0.00 C ATOM 202 CG ARG A 23 -2.883 3.475 -3.984 1.00 0.00 C ATOM 203 CD ARG A 23 -4.299 2.954 -3.771 1.00 0.00 C ATOM 204 NE ARG A 23 -5.279 4.043 -3.639 1.00 0.00 N ATOM 205 CZ ARG A 23 -6.486 4.050 -4.198 1.00 0.00 C ATOM 206 NH1 ARG A 23 -6.900 3.037 -4.942 1.00 0.00 N ATOM 207 NH2 ARG A 23 -7.286 5.079 -4.005 1.00 0.00 N ATOM 0 H ARG A 23 -2.748 5.444 -0.660 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.659 2.713 -1.517 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.221 5.120 -2.658 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.554 4.941 -3.169 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.834 4.019 -4.927 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.195 2.634 -4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.579 2.315 -4.609 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.325 2.334 -2.875 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.014 4.852 -3.078 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.290 2.234 -5.095 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.829 3.059 -5.363 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.978 5.863 -3.430 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.213 5.091 -4.431 1.00 0.00 H new ATOM 221 N ALA A 24 -0.172 2.322 -2.167 1.00 0.00 N ATOM 222 CA ALA A 24 1.242 1.934 -2.160 1.00 0.00 C ATOM 223 C ALA A 24 1.677 1.413 -0.786 1.00 0.00 C ATOM 224 O ALA A 24 2.115 0.270 -0.665 1.00 0.00 O ATOM 225 CB ALA A 24 2.117 3.105 -2.603 1.00 0.00 C ATOM 0 H ALA A 24 -0.766 1.736 -2.753 1.00 0.00 H new ATOM 0 HA ALA A 24 1.369 1.117 -2.871 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.164 2.801 -2.593 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.837 3.407 -3.612 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.976 3.943 -1.921 1.00 0.00 H new ATOM 231 N GLU A 25 1.543 2.250 0.243 1.00 0.00 N ATOM 232 CA GLU A 25 1.916 1.869 1.609 1.00 0.00 C ATOM 233 C GLU A 25 1.184 0.600 2.045 1.00 0.00 C ATOM 234 O GLU A 25 1.820 -0.389 2.418 1.00 0.00 O ATOM 235 CB GLU A 25 1.618 3.015 2.582 1.00 0.00 C ATOM 236 CG GLU A 25 2.125 2.766 3.997 1.00 0.00 C ATOM 237 CD GLU A 25 1.231 3.379 5.056 1.00 0.00 C ATOM 238 OE1 GLU A 25 0.154 2.805 5.326 1.00 0.00 O ATOM 239 OE2 GLU A 25 1.607 4.431 5.618 1.00 0.00 O ATOM 0 H GLU A 25 1.178 3.199 0.158 1.00 0.00 H new ATOM 0 HA GLU A 25 2.987 1.664 1.622 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.069 3.931 2.200 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.541 3.180 2.615 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.200 1.692 4.168 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.131 3.175 4.095 1.00 0.00 H new ATOM 246 N GLN A 26 -0.152 0.627 1.987 1.00 0.00 N ATOM 247 CA GLN A 26 -0.966 -0.532 2.371 1.00 0.00 C ATOM 248 C GLN A 26 -0.486 -1.813 1.679 1.00 0.00 C ATOM 249 O GLN A 26 -0.583 -2.904 2.242 1.00 0.00 O ATOM 250 CB GLN A 26 -2.449 -0.279 2.055 1.00 0.00 C ATOM 251 CG GLN A 26 -2.772 -0.224 0.564 1.00 0.00 C ATOM 252 CD GLN A 26 -3.625 -1.392 0.098 1.00 0.00 C ATOM 253 OE1 GLN A 26 -2.980 -2.478 -0.304 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -4.851 -1.318 0.097 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.691 1.436 1.679 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.853 -0.671 3.446 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.046 -1.066 2.516 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.751 0.662 2.516 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.292 0.709 0.345 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.841 -0.212 -0.004 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.311 -0.464 0.414 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.409 -2.110 -0.221 1.00 0.00 H new ATOM 263 N LEU A 27 0.048 -1.676 0.461 1.00 0.00 N ATOM 264 CA LEU A 27 0.551 -2.833 -0.279 1.00 0.00 C ATOM 265 C LEU A 27 2.024 -3.067 0.017 1.00 0.00 C ATOM 266 O LEU A 27 2.411 -4.178 0.361 1.00 0.00 O ATOM 267 CB LEU A 27 0.325 -2.719 -1.803 1.00 0.00 C ATOM 268 CG LEU A 27 0.094 -1.317 -2.376 1.00 0.00 C ATOM 269 CD1 LEU A 27 0.929 -1.113 -3.630 1.00 0.00 C ATOM 270 CD2 LEU A 27 -1.379 -1.103 -2.683 1.00 0.00 C ATOM 0 H LEU A 27 0.142 -0.785 -0.027 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.026 -3.691 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.191 -3.150 -2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.535 -3.336 -2.064 1.00 0.00 H new ATOM 0 HG LEU A 27 0.402 -0.585 -1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.754 -0.112 -4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.985 -1.227 -3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.647 -1.853 -4.379 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.524 -0.102 -3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.710 -1.842 -3.413 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.961 -1.211 -1.768 1.00 0.00 H new ATOM 282 N ALA A 28 2.840 -2.025 -0.094 1.00 0.00 N ATOM 283 CA ALA A 28 4.265 -2.150 0.192 1.00 0.00 C ATOM 284 C ALA A 28 4.490 -2.795 1.562 1.00 0.00 C ATOM 285 O ALA A 28 5.413 -3.596 1.738 1.00 0.00 O ATOM 286 CB ALA A 28 4.943 -0.788 0.117 1.00 0.00 C ATOM 0 H ALA A 28 2.543 -1.091 -0.378 1.00 0.00 H new ATOM 0 HA ALA A 28 4.712 -2.798 -0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.006 -0.898 0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.817 -0.373 -0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.492 -0.116 0.848 1.00 0.00 H new ATOM 292 N GLN A 29 3.629 -2.454 2.525 1.00 0.00 N ATOM 293 CA GLN A 29 3.726 -3.007 3.877 1.00 0.00 C ATOM 294 C GLN A 29 3.267 -4.469 3.920 1.00 0.00 C ATOM 295 O GLN A 29 3.917 -5.312 4.540 1.00 0.00 O ATOM 296 CB GLN A 29 2.899 -2.168 4.855 1.00 0.00 C ATOM 297 CG GLN A 29 3.356 -0.718 4.951 1.00 0.00 C ATOM 298 CD GLN A 29 4.708 -0.559 5.625 1.00 0.00 C ATOM 299 OE1 GLN A 29 5.233 -1.492 6.229 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.279 0.631 5.523 1.00 0.00 N ATOM 0 H GLN A 29 2.859 -1.799 2.393 1.00 0.00 H new ATOM 0 HA GLN A 29 4.774 -2.975 4.174 1.00 0.00 H new ATOM 0 HB2 GLN A 29 1.854 -2.191 4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.950 -2.623 5.844 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.405 -0.292 3.949 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.612 -0.145 5.505 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.810 1.380 5.013 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.188 0.799 5.955 1.00 0.00 H new ATOM 309 N GLU A 30 2.153 -4.767 3.248 1.00 0.00 N ATOM 310 CA GLU A 30 1.619 -6.131 3.208 1.00 0.00 C ATOM 311 C GLU A 30 2.394 -6.991 2.231 1.00 0.00 C ATOM 312 O GLU A 30 2.594 -8.172 2.487 1.00 0.00 O ATOM 313 CB GLU A 30 0.129 -6.134 2.846 1.00 0.00 C ATOM 314 CG GLU A 30 -0.415 -7.528 2.538 1.00 0.00 C ATOM 315 CD GLU A 30 -0.811 -8.312 3.777 1.00 0.00 C ATOM 316 OE1 GLU A 30 -0.645 -7.848 4.905 1.00 0.00 O ATOM 0 H GLU A 30 1.604 -4.085 2.725 1.00 0.00 H new ATOM 0 HA GLU A 30 1.731 -6.553 4.207 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.439 -5.704 3.671 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.029 -5.490 1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.282 -7.434 1.884 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.340 -8.090 1.988 1.00 0.00 H new ATOM 323 N ALA A 31 2.846 -6.413 1.126 1.00 0.00 N ATOM 324 CA ALA A 31 3.615 -7.167 0.152 1.00 0.00 C ATOM 325 C ALA A 31 4.839 -7.769 0.819 1.00 0.00 C ATOM 326 O ALA A 31 5.102 -8.963 0.682 1.00 0.00 O ATOM 327 CB ALA A 31 3.998 -6.280 -1.027 1.00 0.00 C ATOM 0 H ALA A 31 2.694 -5.434 0.885 1.00 0.00 H new ATOM 0 HA ALA A 31 3.005 -7.982 -0.237 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.574 -6.861 -1.747 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.095 -5.901 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.599 -5.443 -0.672 1.00 0.00 H new ATOM 333 N HIS A 32 5.551 -6.946 1.588 1.00 0.00 N ATOM 334 CA HIS A 32 6.729 -7.412 2.324 1.00 0.00 C ATOM 335 C HIS A 32 6.382 -8.654 3.153 1.00 0.00 C ATOM 336 O HIS A 32 7.241 -9.510 3.394 1.00 0.00 O ATOM 337 CB HIS A 32 7.276 -6.285 3.217 1.00 0.00 C ATOM 338 CG HIS A 32 8.012 -6.762 4.434 1.00 0.00 C ATOM 339 ND1 HIS A 32 7.558 -7.334 5.574 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 9.381 -6.673 4.572 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 8.649 -7.582 6.370 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 9.738 -7.174 5.743 1.00 0.00 N flip ATOM 0 H HIS A 32 5.335 -5.958 1.718 1.00 0.00 H new ATOM 0 HA HIS A 32 7.506 -7.689 1.611 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.944 -5.660 2.625 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.446 -5.653 3.533 1.00 0.00 H new ATOM 0 HD2 HIS A 32 10.057 -6.259 3.838 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.621 -8.037 7.349 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.691 -7.235 6.101 1.00 0.00 H new ATOM 351 N LYS A 33 5.113 -8.752 3.553 1.00 0.00 N ATOM 352 CA LYS A 33 4.616 -9.890 4.320 1.00 0.00 C ATOM 353 C LYS A 33 4.031 -10.926 3.363 1.00 0.00 C ATOM 354 O LYS A 33 4.305 -12.122 3.476 1.00 0.00 O ATOM 355 CB LYS A 33 3.558 -9.408 5.322 1.00 0.00 C ATOM 356 CG LYS A 33 2.564 -10.470 5.766 1.00 0.00 C ATOM 357 CD LYS A 33 1.143 -10.044 5.435 1.00 0.00 C ATOM 358 CE LYS A 33 0.514 -10.934 4.384 1.00 0.00 C ATOM 359 NZ LYS A 33 0.260 -10.195 3.153 1.00 0.00 N ATOM 0 H LYS A 33 4.405 -8.046 3.354 1.00 0.00 H new ATOM 0 HA LYS A 33 5.431 -10.353 4.876 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.066 -9.016 6.203 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.007 -8.580 4.876 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.790 -11.416 5.274 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.658 -10.638 6.839 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.537 -10.069 6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.147 -9.013 5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.172 -11.777 4.176 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.421 -11.346 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.489 -10.795 2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.743 -9.922 3.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.853 -9.341 3.132 1.00 0.00 H new ATOM 371 N ASN A 34 3.231 -10.447 2.413 1.00 0.00 N ATOM 372 CA ASN A 34 2.603 -11.309 1.413 1.00 0.00 C ATOM 373 C ASN A 34 3.628 -12.216 0.737 1.00 0.00 C ATOM 374 O ASN A 34 3.421 -13.428 0.668 1.00 0.00 O ATOM 375 CB ASN A 34 1.866 -10.471 0.362 1.00 0.00 C ATOM 376 CG ASN A 34 0.468 -10.984 0.077 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.484 -10.212 0.023 1.00 0.00 O ATOM 378 ND2 ASN A 34 0.332 -12.290 -0.112 1.00 0.00 N ATOM 0 H ASN A 34 3.001 -9.458 2.314 1.00 0.00 H new ATOM 0 HA ASN A 34 1.881 -11.940 1.931 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.806 -9.438 0.704 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.443 -10.468 -0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.588 -12.684 -0.310 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.147 -12.901 -0.059 1.00 0.00 H new ATOM 385 N ARG A 35 4.734 -11.645 0.238 1.00 0.00 N ATOM 386 CA ARG A 35 5.757 -12.453 -0.417 1.00 0.00 C ATOM 387 C ARG A 35 6.308 -13.525 0.527 1.00 0.00 C ATOM 388 O ARG A 35 6.797 -14.558 0.074 1.00 0.00 O ATOM 389 CB ARG A 35 6.886 -11.567 -0.941 1.00 0.00 C ATOM 390 CG ARG A 35 6.404 -10.254 -1.543 1.00 0.00 C ATOM 391 CD ARG A 35 5.157 -10.424 -2.403 1.00 0.00 C ATOM 392 NE ARG A 35 5.473 -10.937 -3.738 1.00 0.00 N ATOM 393 CZ ARG A 35 4.717 -10.745 -4.815 1.00 0.00 C ATOM 394 NH1 ARG A 35 3.589 -10.061 -4.735 1.00 0.00 N ATOM 395 NH2 ARG A 35 5.094 -11.246 -5.975 1.00 0.00 N ATOM 0 H ARG A 35 4.936 -10.646 0.277 1.00 0.00 H new ATOM 0 HA ARG A 35 5.292 -12.960 -1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.575 -11.351 -0.125 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.448 -12.118 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.193 -9.547 -0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.201 -9.822 -2.148 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.466 -11.106 -1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.647 -9.465 -2.495 1.00 0.00 H new ATOM 0 HE ARG A 35 6.331 -11.478 -3.849 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.290 -9.674 -3.840 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.018 -9.920 -5.568 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.962 -11.778 -6.043 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.518 -11.102 -6.804 1.00 0.00 H new ATOM 409 N LYS A 36 6.205 -13.292 1.841 1.00 0.00 N ATOM 410 CA LYS A 36 6.672 -14.259 2.825 1.00 0.00 C ATOM 411 C LYS A 36 5.706 -15.432 2.906 1.00 0.00 C ATOM 412 O LYS A 36 6.094 -16.587 2.733 1.00 0.00 O ATOM 413 CB LYS A 36 6.809 -13.601 4.190 1.00 0.00 C ATOM 414 CG LYS A 36 7.617 -12.324 4.164 1.00 0.00 C ATOM 415 CD LYS A 36 8.930 -12.494 3.413 1.00 0.00 C ATOM 416 CE LYS A 36 9.955 -11.456 3.839 1.00 0.00 C ATOM 417 NZ LYS A 36 9.593 -10.091 3.357 1.00 0.00 N ATOM 0 H LYS A 36 5.803 -12.444 2.240 1.00 0.00 H new ATOM 0 HA LYS A 36 7.650 -14.627 2.514 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.815 -13.385 4.582 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.277 -14.304 4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.031 -11.534 3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.823 -12.004 5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.326 -13.493 3.593 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.750 -12.411 2.341 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.035 -11.449 4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.935 -11.731 3.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.158 -9.382 3.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.786 -10.020 2.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.582 -9.918 3.530 1.00 0.00 H new ATOM 431 N LEU A 37 4.435 -15.119 3.147 1.00 0.00 N ATOM 432 CA LEU A 37 3.396 -16.142 3.227 1.00 0.00 C ATOM 433 C LEU A 37 3.132 -16.775 1.854 1.00 0.00 C ATOM 434 O LEU A 37 2.426 -17.779 1.756 1.00 0.00 O ATOM 435 CB LEU A 37 2.103 -15.544 3.790 1.00 0.00 C ATOM 436 CG LEU A 37 2.205 -15.008 5.220 1.00 0.00 C ATOM 437 CD1 LEU A 37 0.827 -14.673 5.762 1.00 0.00 C ATOM 438 CD2 LEU A 37 2.898 -16.015 6.123 1.00 0.00 C ATOM 0 H LEU A 37 4.100 -14.166 3.290 1.00 0.00 H new ATOM 0 HA LEU A 37 3.748 -16.925 3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.781 -14.733 3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.325 -16.306 3.759 1.00 0.00 H new ATOM 0 HG LEU A 37 2.802 -14.096 5.201 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.919 -14.293 6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.363 -13.914 5.132 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.209 -15.571 5.764 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.960 -15.614 7.135 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.329 -16.945 6.135 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.903 -16.209 5.748 1.00 0.00 H new HETATM 450 N NLE A 38 3.711 -16.192 0.796 1.00 0.00 N HETATM 451 CA NLE A 38 3.540 -16.706 -0.560 1.00 0.00 C HETATM 452 C NLE A 38 4.079 -18.135 -0.695 1.00 0.00 C HETATM 453 O NLE A 38 3.608 -18.901 -1.536 1.00 0.00 O HETATM 454 CB NLE A 38 4.228 -15.777 -1.559 1.00 0.00 C HETATM 455 CG NLE A 38 3.269 -15.111 -2.535 1.00 0.00 C HETATM 456 CD NLE A 38 2.781 -16.085 -3.595 1.00 0.00 C HETATM 457 CE NLE A 38 3.656 -16.120 -4.825 1.00 0.00 C HETATM 0 HG3 NLE A 38 2.415 -14.709 -1.989 1.00 0.00 H new HETATM 0 HG2 NLE A 38 3.766 -14.268 -3.016 1.00 0.00 H new HETATM 0 HE3 NLE A 38 3.685 -15.130 -5.279 1.00 0.00 H new HETATM 0 HE2 NLE A 38 4.666 -16.420 -4.545 1.00 0.00 H new HETATM 0 HE1 NLE A 38 3.250 -16.835 -5.540 1.00 0.00 H new HETATM 0 HD3 NLE A 38 2.732 -17.085 -3.164 1.00 0.00 H new HETATM 0 HD2 NLE A 38 1.766 -15.814 -3.887 1.00 0.00 H new HETATM 0 HB3 NLE A 38 4.769 -15.005 -1.011 1.00 0.00 H new HETATM 0 HB2 NLE A 38 4.968 -16.347 -2.122 1.00 0.00 H new HETATM 0 HA NLE A 38 2.472 -16.739 -0.777 1.00 0.00 H new ATOM 469 N GLU A 39 5.044 -18.495 0.156 1.00 0.00 N ATOM 470 CA GLU A 39 5.613 -19.843 0.144 1.00 0.00 C ATOM 471 C GLU A 39 4.569 -20.844 0.630 1.00 0.00 C ATOM 472 O GLU A 39 4.511 -21.981 0.162 1.00 0.00 O ATOM 473 CB GLU A 39 6.863 -19.909 1.028 1.00 0.00 C ATOM 474 CG GLU A 39 8.118 -20.343 0.283 1.00 0.00 C ATOM 475 CD GLU A 39 8.995 -21.275 1.098 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.699 -20.785 2.004 1.00 0.00 O ATOM 477 OE2 GLU A 39 8.975 -22.494 0.830 1.00 0.00 O ATOM 0 H GLU A 39 5.445 -17.874 0.859 1.00 0.00 H new ATOM 0 HA GLU A 39 5.904 -20.094 -0.876 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.035 -18.928 1.472 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.680 -20.603 1.849 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.831 -20.840 -0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.694 -19.460 0.006 1.00 0.00 H new ATOM 484 N ILE A 40 3.731 -20.392 1.562 1.00 0.00 N ATOM 485 CA ILE A 40 2.659 -21.220 2.112 1.00 0.00 C ATOM 486 C ILE A 40 1.378 -21.057 1.294 1.00 0.00 C ATOM 487 O ILE A 40 0.625 -22.012 1.102 1.00 0.00 O ATOM 488 CB ILE A 40 2.369 -20.870 3.589 1.00 0.00 C ATOM 489 CG1 ILE A 40 3.659 -20.892 4.412 1.00 0.00 C ATOM 490 CG2 ILE A 40 1.350 -21.836 4.177 1.00 0.00 C ATOM 491 CD1 ILE A 40 3.500 -20.317 5.803 1.00 0.00 C ATOM 0 H ILE A 40 3.775 -19.451 1.954 1.00 0.00 H new ATOM 0 HA ILE A 40 2.996 -22.255 2.061 1.00 0.00 H new ATOM 0 HB ILE A 40 1.953 -19.863 3.625 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.012 -21.920 4.491 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.428 -20.331 3.882 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.158 -21.574 5.218 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.421 -21.774 3.610 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.740 -22.853 4.125 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.454 -20.365 6.328 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.177 -19.278 5.733 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.754 -20.893 6.352 1.00 0.00 H new ATOM 503 N ILE A 41 1.142 -19.837 0.815 1.00 0.00 N ATOM 504 CA ILE A 41 -0.044 -19.532 0.015 1.00 0.00 C ATOM 505 C ILE A 41 0.348 -19.016 -1.372 1.00 0.00 C ATOM 506 O ILE A 41 0.466 -17.806 -1.592 1.00 0.00 O ATOM 507 CB ILE A 41 -0.947 -18.489 0.713 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.149 -18.846 2.189 1.00 0.00 C ATOM 509 CG2 ILE A 41 -2.292 -18.389 0.006 1.00 0.00 C ATOM 510 CD1 ILE A 41 -1.352 -17.640 3.078 1.00 0.00 C ATOM 0 H ILE A 41 1.759 -19.040 0.968 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.603 -20.462 -0.092 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.451 -17.520 0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.013 -19.505 2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.283 -19.406 2.541 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.914 -17.650 0.511 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.137 -18.086 -1.030 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.789 -19.359 0.030 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.489 -17.967 4.109 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.478 -16.991 3.016 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.235 -17.092 2.751 1.00 0.00 H new TER 522 ILE A 41