USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 271 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 Set 1.1: A 77 ASN : amide:sc= -0.851 K(o=-4,f=-7.1!) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -1.97 F(o=-4.8!,f=-4) USER MOD Set 1.3: A 87 LYS NZ :NH3+ -115:sc= -1.19 (180deg=-3.9!) USER MOD Single : A 68 THR OG1 : rot 36:sc= 0.512 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN :FLIP amide:sc= -2.23! C(o=-4.2!,f=-2.2!) USER MOD Single : A 82 GLN : amide:sc= -5.27! C(o=-5.3!,f=-8.1!) USER MOD Single : A 88 ASN :FLIP amide:sc= -3.73! C(o=-5!,f=-3.7!) USER MOD Single : A 90 SER OG : rot 180:sc= 0 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 6.477 -9.679 -3.777 1.00 0.00 N ATOM 2 CA THR A 68 5.075 -9.684 -3.276 1.00 0.00 C ATOM 3 C THR A 68 4.112 -9.603 -4.465 1.00 0.00 C ATOM 4 O THR A 68 4.294 -10.269 -5.465 1.00 0.00 O ATOM 5 CB THR A 68 4.862 -8.481 -2.346 1.00 0.00 C ATOM 6 OG1 THR A 68 6.025 -8.297 -1.549 1.00 0.00 O ATOM 7 CG2 THR A 68 3.656 -8.728 -1.433 1.00 0.00 C ATOM 0 HA THR A 68 4.884 -10.603 -2.721 1.00 0.00 H new ATOM 0 HB THR A 68 4.677 -7.591 -2.947 1.00 0.00 H new ATOM 0 HG1 THR A 68 6.822 -8.508 -2.079 1.00 0.00 H new ATOM 0 HG21 THR A 68 3.514 -7.869 -0.778 1.00 0.00 H new ATOM 0 HG22 THR A 68 2.763 -8.872 -2.041 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.832 -9.619 -0.830 1.00 0.00 H new ATOM 15 N VAL A 69 3.090 -8.792 -4.369 1.00 0.00 N ATOM 16 CA VAL A 69 2.127 -8.677 -5.500 1.00 0.00 C ATOM 17 C VAL A 69 1.135 -7.547 -5.230 1.00 0.00 C ATOM 18 O VAL A 69 1.043 -6.601 -5.988 1.00 0.00 O ATOM 19 CB VAL A 69 1.370 -9.999 -5.676 1.00 0.00 C ATOM 20 CG1 VAL A 69 0.713 -10.433 -4.353 1.00 0.00 C ATOM 21 CG2 VAL A 69 0.291 -9.822 -6.751 1.00 0.00 C ATOM 0 H VAL A 69 2.883 -8.208 -3.559 1.00 0.00 H new ATOM 0 HA VAL A 69 2.679 -8.455 -6.413 1.00 0.00 H new ATOM 0 HB VAL A 69 2.077 -10.771 -5.979 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.182 -11.373 -4.502 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.482 -10.567 -3.592 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.010 -9.666 -4.027 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.251 -10.759 -6.881 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.404 -9.041 -6.444 1.00 0.00 H new ATOM 0 HG23 VAL A 69 0.760 -9.540 -7.694 1.00 0.00 H new ATOM 31 N LEU A 70 0.387 -7.641 -4.165 1.00 0.00 N ATOM 32 CA LEU A 70 -0.610 -6.573 -3.846 1.00 0.00 C ATOM 33 C LEU A 70 0.028 -5.199 -4.053 1.00 0.00 C ATOM 34 O LEU A 70 -0.604 -4.288 -4.547 1.00 0.00 O ATOM 35 CB LEU A 70 -1.063 -6.701 -2.386 1.00 0.00 C ATOM 36 CG LEU A 70 -1.501 -8.139 -2.087 1.00 0.00 C ATOM 37 CD1 LEU A 70 -1.958 -8.235 -0.629 1.00 0.00 C ATOM 38 CD2 LEU A 70 -2.658 -8.534 -3.015 1.00 0.00 C ATOM 0 H LEU A 70 0.421 -8.412 -3.499 1.00 0.00 H new ATOM 0 HA LEU A 70 -1.471 -6.683 -4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.249 -6.416 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -1.888 -6.015 -2.193 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.663 -8.815 -2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -2.270 -9.256 -0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -1.134 -7.960 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -2.795 -7.557 -0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -2.965 -9.557 -2.798 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -3.500 -7.860 -2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.332 -8.465 -4.053 1.00 0.00 H new ATOM 50 N SER A 71 1.282 -5.072 -3.687 1.00 0.00 N ATOM 51 CA SER A 71 2.036 -3.777 -3.842 1.00 0.00 C ATOM 52 C SER A 71 1.097 -2.571 -3.823 1.00 0.00 C ATOM 53 O SER A 71 0.483 -2.218 -4.810 1.00 0.00 O ATOM 54 CB SER A 71 2.849 -3.813 -5.147 1.00 0.00 C ATOM 55 OG SER A 71 4.197 -3.465 -4.862 1.00 0.00 O ATOM 0 H SER A 71 1.831 -5.828 -3.277 1.00 0.00 H new ATOM 0 HA SER A 71 2.713 -3.668 -2.995 1.00 0.00 H new ATOM 0 HB2 SER A 71 2.803 -4.807 -5.592 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.426 -3.119 -5.873 1.00 0.00 H new ATOM 0 HG SER A 71 4.722 -3.487 -5.689 1.00 0.00 H new ATOM 61 N VAL A 72 1.003 -1.940 -2.698 1.00 0.00 N ATOM 62 CA VAL A 72 0.131 -0.754 -2.572 1.00 0.00 C ATOM 63 C VAL A 72 0.645 0.358 -3.491 1.00 0.00 C ATOM 64 O VAL A 72 -0.115 1.022 -4.166 1.00 0.00 O ATOM 65 CB VAL A 72 0.173 -0.290 -1.120 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.191 -1.462 -0.206 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.585 0.200 -0.778 1.00 0.00 C ATOM 0 H VAL A 72 1.501 -2.200 -1.847 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.892 -0.998 -2.858 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.538 0.524 -0.977 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.162 -1.135 0.833 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.194 -1.814 -0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.523 -2.272 -0.351 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.614 0.531 0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.297 -0.614 -0.919 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.850 1.031 -1.432 1.00 0.00 H new ATOM 77 N GLY A 73 1.932 0.562 -3.525 1.00 0.00 N ATOM 78 CA GLY A 73 2.502 1.629 -4.399 1.00 0.00 C ATOM 79 C GLY A 73 1.923 1.521 -5.810 1.00 0.00 C ATOM 80 O GLY A 73 2.118 2.389 -6.634 1.00 0.00 O ATOM 0 H GLY A 73 2.617 0.035 -2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.278 2.610 -3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.588 1.538 -4.436 1.00 0.00 H new ATOM 84 N GLY A 74 1.219 0.464 -6.101 1.00 0.00 N ATOM 85 CA GLY A 74 0.642 0.312 -7.466 1.00 0.00 C ATOM 86 C GLY A 74 -0.638 1.146 -7.593 1.00 0.00 C ATOM 87 O GLY A 74 -0.717 2.065 -8.391 1.00 0.00 O ATOM 0 H GLY A 74 1.018 -0.300 -5.455 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.368 0.630 -8.214 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.422 -0.738 -7.662 1.00 0.00 H new ATOM 91 N GLN A 75 -1.643 0.838 -6.818 1.00 0.00 N ATOM 92 CA GLN A 75 -2.905 1.613 -6.912 1.00 0.00 C ATOM 93 C GLN A 75 -2.694 2.975 -6.269 1.00 0.00 C ATOM 94 O GLN A 75 -3.291 3.950 -6.658 1.00 0.00 O ATOM 95 CB GLN A 75 -4.032 0.864 -6.191 1.00 0.00 C ATOM 96 CG GLN A 75 -4.569 -0.248 -7.098 1.00 0.00 C ATOM 97 CD GLN A 75 -3.463 -1.268 -7.367 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.568 -1.012 -8.281 1.00 0.00 O flip ATOM 99 NE2 GLN A 75 -3.412 -2.307 -6.740 1.00 0.00 N flip ATOM 0 H GLN A 75 -1.641 0.086 -6.128 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.183 1.739 -7.958 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.662 0.440 -5.258 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.834 1.555 -5.931 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.421 -0.737 -6.626 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.924 0.175 -8.038 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.112 -2.506 -6.026 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.669 -2.980 -6.928 1.00 0.00 H new ATOM 108 N VAL A 76 -1.840 3.049 -5.293 1.00 0.00 N ATOM 109 CA VAL A 76 -1.587 4.356 -4.637 1.00 0.00 C ATOM 110 C VAL A 76 -0.883 5.272 -5.636 1.00 0.00 C ATOM 111 O VAL A 76 -1.310 6.382 -5.881 1.00 0.00 O ATOM 112 CB VAL A 76 -0.712 4.144 -3.402 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.544 5.472 -2.660 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.387 3.125 -2.477 1.00 0.00 C ATOM 0 H VAL A 76 -1.307 2.263 -4.921 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.526 4.813 -4.324 1.00 0.00 H new ATOM 0 HB VAL A 76 0.267 3.774 -3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.080 5.320 -1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.071 6.200 -3.319 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.522 5.843 -2.352 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.768 2.969 -1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.364 3.501 -2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.510 2.180 -3.005 1.00 0.00 H new ATOM 124 N ASN A 77 0.184 4.810 -6.236 1.00 0.00 N ATOM 125 CA ASN A 77 0.894 5.654 -7.235 1.00 0.00 C ATOM 126 C ASN A 77 -0.104 6.090 -8.311 1.00 0.00 C ATOM 127 O ASN A 77 -0.054 7.189 -8.818 1.00 0.00 O ATOM 128 CB ASN A 77 2.021 4.849 -7.885 1.00 0.00 C ATOM 129 CG ASN A 77 2.678 5.687 -8.981 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.092 5.911 -10.023 1.00 0.00 O ATOM 131 ND2 ASN A 77 3.877 6.163 -8.792 1.00 0.00 N ATOM 0 H ASN A 77 0.591 3.888 -6.076 1.00 0.00 H new ATOM 0 HA ASN A 77 1.318 6.528 -6.741 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.760 4.567 -7.135 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.626 3.925 -8.306 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.324 6.723 -9.518 1.00 0.00 H new ATOM 0 HD22 ASN A 77 4.368 5.975 -7.918 1.00 0.00 H new ATOM 138 N LEU A 78 -1.019 5.239 -8.662 1.00 0.00 N ATOM 139 CA LEU A 78 -2.017 5.621 -9.698 1.00 0.00 C ATOM 140 C LEU A 78 -3.017 6.602 -9.084 1.00 0.00 C ATOM 141 O LEU A 78 -3.339 7.633 -9.655 1.00 0.00 O ATOM 142 CB LEU A 78 -2.737 4.351 -10.177 1.00 0.00 C ATOM 143 CG LEU A 78 -3.945 4.704 -11.050 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.505 5.603 -12.211 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.552 3.410 -11.604 1.00 0.00 C ATOM 0 H LEU A 78 -1.122 4.299 -8.280 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.529 6.099 -10.547 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.045 3.727 -10.742 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.063 3.767 -9.317 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.685 5.236 -10.452 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.369 5.850 -12.828 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.067 6.520 -11.816 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.765 5.079 -12.816 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.413 3.650 -12.227 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.807 2.885 -12.201 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.868 2.774 -10.778 1.00 0.00 H new ATOM 157 N LEU A 79 -3.507 6.286 -7.922 1.00 0.00 N ATOM 158 CA LEU A 79 -4.486 7.176 -7.254 1.00 0.00 C ATOM 159 C LEU A 79 -3.802 8.499 -6.890 1.00 0.00 C ATOM 160 O LEU A 79 -4.460 9.477 -6.598 1.00 0.00 O ATOM 161 CB LEU A 79 -5.021 6.487 -5.976 1.00 0.00 C ATOM 162 CG LEU A 79 -6.329 5.729 -6.268 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.071 4.552 -7.215 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.902 5.201 -4.951 1.00 0.00 C ATOM 0 H LEU A 79 -3.268 5.441 -7.403 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.321 7.377 -7.926 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.273 5.794 -5.591 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -5.194 7.233 -5.201 1.00 0.00 H new ATOM 0 HG LEU A 79 -7.035 6.410 -6.743 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.007 4.029 -7.409 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.662 4.924 -8.154 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.360 3.865 -6.756 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.829 4.662 -5.148 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.183 4.527 -4.485 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -7.103 6.037 -4.281 1.00 0.00 H new ATOM 176 N ILE A 80 -2.490 8.550 -6.902 1.00 0.00 N ATOM 177 CA ILE A 80 -1.806 9.825 -6.549 1.00 0.00 C ATOM 178 C ILE A 80 -1.830 10.739 -7.776 1.00 0.00 C ATOM 179 O ILE A 80 -2.285 11.859 -7.715 1.00 0.00 O ATOM 180 CB ILE A 80 -0.350 9.533 -6.047 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.011 10.402 -4.813 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.719 9.786 -7.132 1.00 0.00 C ATOM 183 CD1 ILE A 80 0.202 11.872 -5.216 1.00 0.00 C ATOM 0 H ILE A 80 -1.874 7.772 -7.138 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.322 10.331 -5.733 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.330 8.475 -5.786 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.818 10.334 -4.083 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.888 10.019 -4.330 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.707 9.567 -6.727 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.527 9.141 -7.989 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.679 10.829 -7.446 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.439 12.461 -4.330 1.00 0.00 H new ATOM 0 HD12 ILE A 80 1.025 11.939 -5.927 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -0.707 12.258 -5.676 1.00 0.00 H new ATOM 195 N GLN A 81 -1.349 10.270 -8.889 1.00 0.00 N ATOM 196 CA GLN A 81 -1.346 11.124 -10.107 1.00 0.00 C ATOM 197 C GLN A 81 -2.761 11.630 -10.398 1.00 0.00 C ATOM 198 O GLN A 81 -2.985 12.814 -10.559 1.00 0.00 O ATOM 199 CB GLN A 81 -0.865 10.304 -11.310 1.00 0.00 C ATOM 200 CG GLN A 81 0.628 9.932 -11.155 1.00 0.00 C ATOM 201 CD GLN A 81 0.882 8.536 -11.733 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.292 7.507 -11.190 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 1.619 8.383 -12.687 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.959 9.335 -9.010 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.680 11.970 -9.938 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.463 9.398 -11.401 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -1.009 10.875 -12.227 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.249 10.666 -11.668 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.910 9.956 -10.102 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.079 9.189 -13.110 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.777 7.449 -13.065 1.00 0.00 H new ATOM 212 N GLN A 82 -3.716 10.743 -10.494 1.00 0.00 N ATOM 213 CA GLN A 82 -5.108 11.184 -10.806 1.00 0.00 C ATOM 214 C GLN A 82 -5.634 12.122 -9.710 1.00 0.00 C ATOM 215 O GLN A 82 -6.315 13.090 -9.987 1.00 0.00 O ATOM 216 CB GLN A 82 -6.020 9.952 -10.932 1.00 0.00 C ATOM 217 CG GLN A 82 -6.345 9.373 -9.543 1.00 0.00 C ATOM 218 CD GLN A 82 -7.537 10.116 -8.932 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.527 10.450 -7.763 1.00 0.00 O ATOM 220 NE2 GLN A 82 -8.572 10.390 -9.679 1.00 0.00 N ATOM 0 H GLN A 82 -3.594 9.738 -10.371 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.104 11.729 -11.750 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.943 10.227 -11.442 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.532 9.193 -11.543 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.572 8.310 -9.627 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.477 9.462 -8.890 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.581 10.110 -10.660 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.371 10.884 -9.282 1.00 0.00 H new ATOM 229 N ALA A 83 -5.337 11.838 -8.471 1.00 0.00 N ATOM 230 CA ALA A 83 -5.835 12.707 -7.368 1.00 0.00 C ATOM 231 C ALA A 83 -5.189 14.095 -7.456 1.00 0.00 C ATOM 232 O ALA A 83 -5.828 15.100 -7.211 1.00 0.00 O ATOM 233 CB ALA A 83 -5.491 12.060 -6.024 1.00 0.00 C ATOM 0 H ALA A 83 -4.771 11.042 -8.175 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.916 12.818 -7.457 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -5.853 12.692 -5.213 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -5.964 11.080 -5.960 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.410 11.947 -5.941 1.00 0.00 H new ATOM 239 N ILE A 84 -3.930 14.163 -7.814 1.00 0.00 N ATOM 240 CA ILE A 84 -3.238 15.484 -7.932 1.00 0.00 C ATOM 241 C ILE A 84 -2.340 15.452 -9.169 1.00 0.00 C ATOM 242 O ILE A 84 -1.176 15.109 -9.097 1.00 0.00 O ATOM 243 CB ILE A 84 -2.370 15.767 -6.686 1.00 0.00 C ATOM 244 CG1 ILE A 84 -1.668 14.466 -6.217 1.00 0.00 C ATOM 245 CG2 ILE A 84 -3.234 16.362 -5.563 1.00 0.00 C ATOM 246 CD1 ILE A 84 -2.560 13.644 -5.267 1.00 0.00 C ATOM 0 H ILE A 84 -3.348 13.354 -8.031 1.00 0.00 H new ATOM 0 HA ILE A 84 -3.988 16.271 -8.015 1.00 0.00 H new ATOM 0 HB ILE A 84 -1.601 16.494 -6.945 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -1.407 13.861 -7.085 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -0.735 14.718 -5.712 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -2.612 16.557 -4.690 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -3.683 17.295 -5.905 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -4.021 15.657 -5.297 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -2.031 12.741 -4.962 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -2.799 14.240 -4.386 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -3.481 13.369 -5.780 1.00 0.00 H new ATOM 258 N ASP A 85 -2.871 15.811 -10.301 1.00 0.00 N ATOM 259 CA ASP A 85 -2.047 15.808 -11.540 1.00 0.00 C ATOM 260 C ASP A 85 -0.812 16.706 -11.336 1.00 0.00 C ATOM 261 O ASP A 85 0.279 16.356 -11.742 1.00 0.00 O ATOM 262 CB ASP A 85 -2.897 16.311 -12.735 1.00 0.00 C ATOM 263 CG ASP A 85 -2.622 15.459 -13.982 1.00 0.00 C ATOM 264 OD1 ASP A 85 -3.400 14.555 -14.241 1.00 0.00 O ATOM 265 OD2 ASP A 85 -1.641 15.729 -14.654 1.00 0.00 O ATOM 0 H ASP A 85 -3.840 16.107 -10.423 1.00 0.00 H new ATOM 0 HA ASP A 85 -1.712 14.794 -11.757 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -3.956 16.265 -12.481 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -2.664 17.356 -12.941 1.00 0.00 H new ATOM 270 N PRO A 86 -0.974 17.854 -10.714 1.00 0.00 N ATOM 271 CA PRO A 86 0.160 18.802 -10.460 1.00 0.00 C ATOM 272 C PRO A 86 1.255 18.184 -9.577 1.00 0.00 C ATOM 273 O PRO A 86 2.068 18.885 -9.004 1.00 0.00 O ATOM 274 CB PRO A 86 -0.511 19.999 -9.754 1.00 0.00 C ATOM 275 CG PRO A 86 -1.958 19.886 -10.107 1.00 0.00 C ATOM 276 CD PRO A 86 -2.240 18.392 -10.184 1.00 0.00 C ATOM 0 HA PRO A 86 0.671 19.078 -11.382 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -0.362 19.956 -8.675 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -0.093 20.946 -10.096 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -2.584 20.366 -9.355 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -2.170 20.375 -11.058 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -2.481 17.974 -9.207 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -3.081 18.171 -10.841 1.00 0.00 H new ATOM 284 N LYS A 87 1.284 16.881 -9.464 1.00 0.00 N ATOM 285 CA LYS A 87 2.328 16.228 -8.621 1.00 0.00 C ATOM 286 C LYS A 87 3.693 16.836 -8.949 1.00 0.00 C ATOM 287 O LYS A 87 4.608 16.808 -8.150 1.00 0.00 O ATOM 288 CB LYS A 87 2.354 14.721 -8.903 1.00 0.00 C ATOM 289 CG LYS A 87 2.780 14.465 -10.354 1.00 0.00 C ATOM 290 CD LYS A 87 2.668 12.969 -10.663 1.00 0.00 C ATOM 291 CE LYS A 87 3.183 12.694 -12.080 1.00 0.00 C ATOM 292 NZ LYS A 87 3.488 11.240 -12.226 1.00 0.00 N ATOM 0 H LYS A 87 0.631 16.243 -9.918 1.00 0.00 H new ATOM 0 HA LYS A 87 2.099 16.390 -7.568 1.00 0.00 H new ATOM 0 HB2 LYS A 87 3.045 14.227 -8.220 1.00 0.00 H new ATOM 0 HB3 LYS A 87 1.368 14.292 -8.724 1.00 0.00 H new ATOM 0 HG2 LYS A 87 2.149 15.036 -11.035 1.00 0.00 H new ATOM 0 HG3 LYS A 87 3.805 14.803 -10.509 1.00 0.00 H new ATOM 0 HD2 LYS A 87 3.244 12.394 -9.938 1.00 0.00 H new ATOM 0 HD3 LYS A 87 1.631 12.646 -10.574 1.00 0.00 H new ATOM 0 HE2 LYS A 87 2.436 12.995 -12.815 1.00 0.00 H new ATOM 0 HE3 LYS A 87 4.078 13.285 -12.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 4.509 11.113 -12.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 3.201 10.737 -11.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 2.967 10.856 -13.040 1.00 0.00 H new ATOM 306 N ASN A 88 3.830 17.392 -10.123 1.00 0.00 N ATOM 307 CA ASN A 88 5.127 18.011 -10.508 1.00 0.00 C ATOM 308 C ASN A 88 5.280 19.335 -9.765 1.00 0.00 C ATOM 309 O ASN A 88 6.221 19.543 -9.025 1.00 0.00 O ATOM 310 CB ASN A 88 5.143 18.271 -12.016 1.00 0.00 C ATOM 311 CG ASN A 88 3.878 19.033 -12.416 1.00 0.00 C ATOM 312 OD1 ASN A 88 3.887 20.338 -12.412 1.00 0.00 O flip ATOM 313 ND2 ASN A 88 2.870 18.435 -12.734 1.00 0.00 N flip ATOM 0 H ASN A 88 3.098 17.443 -10.831 1.00 0.00 H new ATOM 0 HA ASN A 88 5.947 17.341 -10.250 1.00 0.00 H new ATOM 0 HB2 ASN A 88 6.028 18.847 -12.287 1.00 0.00 H new ATOM 0 HB3 ASN A 88 5.198 17.327 -12.558 1.00 0.00 H new ATOM 0 HD21 ASN A 88 2.862 17.415 -12.738 1.00 0.00 H new ATOM 0 HD22 ASN A 88 2.032 18.953 -12.998 1.00 0.00 H new ATOM 320 N LEU A 89 4.349 20.227 -9.952 1.00 0.00 N ATOM 321 CA LEU A 89 4.414 21.545 -9.261 1.00 0.00 C ATOM 322 C LEU A 89 4.723 21.325 -7.780 1.00 0.00 C ATOM 323 O LEU A 89 5.335 22.153 -7.133 1.00 0.00 O ATOM 324 CB LEU A 89 3.058 22.243 -9.415 1.00 0.00 C ATOM 325 CG LEU A 89 3.019 23.541 -8.599 1.00 0.00 C ATOM 326 CD1 LEU A 89 4.210 24.437 -8.972 1.00 0.00 C ATOM 327 CD2 LEU A 89 1.707 24.271 -8.904 1.00 0.00 C ATOM 0 H LEU A 89 3.539 20.099 -10.559 1.00 0.00 H new ATOM 0 HA LEU A 89 5.198 22.164 -9.698 1.00 0.00 H new ATOM 0 HB2 LEU A 89 2.875 22.463 -10.467 1.00 0.00 H new ATOM 0 HB3 LEU A 89 2.261 21.576 -9.085 1.00 0.00 H new ATOM 0 HG LEU A 89 3.080 23.308 -7.536 1.00 0.00 H new ATOM 0 HD11 LEU A 89 4.172 25.356 -8.386 1.00 0.00 H new ATOM 0 HD12 LEU A 89 5.141 23.911 -8.761 1.00 0.00 H new ATOM 0 HD13 LEU A 89 4.163 24.681 -10.033 1.00 0.00 H new ATOM 0 HD21 LEU A 89 1.664 25.197 -8.331 1.00 0.00 H new ATOM 0 HD22 LEU A 89 1.657 24.501 -9.968 1.00 0.00 H new ATOM 0 HD23 LEU A 89 0.865 23.635 -8.630 1.00 0.00 H new ATOM 339 N SER A 90 4.298 20.215 -7.238 1.00 0.00 N ATOM 340 CA SER A 90 4.555 19.933 -5.798 1.00 0.00 C ATOM 341 C SER A 90 5.885 19.188 -5.634 1.00 0.00 C ATOM 342 O SER A 90 6.517 19.256 -4.598 1.00 0.00 O ATOM 343 CB SER A 90 3.422 19.068 -5.245 1.00 0.00 C ATOM 344 OG SER A 90 2.214 19.819 -5.247 1.00 0.00 O ATOM 0 H SER A 90 3.781 19.489 -7.734 1.00 0.00 H new ATOM 0 HA SER A 90 4.605 20.876 -5.253 1.00 0.00 H new ATOM 0 HB2 SER A 90 3.306 18.169 -5.851 1.00 0.00 H new ATOM 0 HB3 SER A 90 3.659 18.741 -4.232 1.00 0.00 H new ATOM 0 HG SER A 90 1.485 19.267 -4.895 1.00 0.00 H new ATOM 350 N ARG A 91 6.311 18.466 -6.637 1.00 0.00 N ATOM 351 CA ARG A 91 7.590 17.706 -6.523 1.00 0.00 C ATOM 352 C ARG A 91 8.783 18.596 -6.886 1.00 0.00 C ATOM 353 O ARG A 91 9.910 18.284 -6.557 1.00 0.00 O ATOM 354 CB ARG A 91 7.542 16.512 -7.473 1.00 0.00 C ATOM 355 CG ARG A 91 8.880 15.766 -7.444 1.00 0.00 C ATOM 356 CD ARG A 91 8.708 14.371 -8.058 1.00 0.00 C ATOM 357 NE ARG A 91 8.244 13.420 -7.007 1.00 0.00 N ATOM 358 CZ ARG A 91 7.734 12.269 -7.348 1.00 0.00 C ATOM 359 NH1 ARG A 91 7.331 11.434 -6.429 1.00 0.00 N ATOM 360 NH2 ARG A 91 7.626 11.952 -8.610 1.00 0.00 N ATOM 0 H ARG A 91 5.828 18.370 -7.530 1.00 0.00 H new ATOM 0 HA ARG A 91 7.711 17.367 -5.494 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.735 15.839 -7.184 1.00 0.00 H new ATOM 0 HB3 ARG A 91 7.327 16.851 -8.486 1.00 0.00 H new ATOM 0 HG2 ARG A 91 9.632 16.327 -7.998 1.00 0.00 H new ATOM 0 HG3 ARG A 91 9.238 15.681 -6.418 1.00 0.00 H new ATOM 0 HD2 ARG A 91 7.987 14.408 -8.875 1.00 0.00 H new ATOM 0 HD3 ARG A 91 9.652 14.029 -8.482 1.00 0.00 H new ATOM 0 HE ARG A 91 8.326 13.670 -6.021 1.00 0.00 H new ATOM 0 HH11 ARG A 91 7.415 11.681 -5.443 1.00 0.00 H new ATOM 0 HH12 ARG A 91 6.932 10.534 -6.697 1.00 0.00 H new ATOM 0 HH21 ARG A 91 7.940 12.604 -9.328 1.00 0.00 H new ATOM 0 HH22 ARG A 91 7.227 11.052 -8.877 1.00 0.00 H new ATOM 374 N LEU A 92 8.559 19.704 -7.553 1.00 0.00 N ATOM 375 CA LEU A 92 9.706 20.598 -7.911 1.00 0.00 C ATOM 376 C LEU A 92 10.576 20.799 -6.670 1.00 0.00 C ATOM 377 O LEU A 92 11.725 21.185 -6.752 1.00 0.00 O ATOM 378 CB LEU A 92 9.181 21.961 -8.380 1.00 0.00 C ATOM 379 CG LEU A 92 8.568 21.845 -9.782 1.00 0.00 C ATOM 380 CD1 LEU A 92 7.867 23.163 -10.126 1.00 0.00 C ATOM 381 CD2 LEU A 92 9.662 21.548 -10.832 1.00 0.00 C ATOM 0 H LEU A 92 7.642 20.025 -7.862 1.00 0.00 H new ATOM 0 HA LEU A 92 10.286 20.142 -8.713 1.00 0.00 H new ATOM 0 HB2 LEU A 92 8.433 22.331 -7.679 1.00 0.00 H new ATOM 0 HB3 LEU A 92 9.994 22.687 -8.391 1.00 0.00 H new ATOM 0 HG LEU A 92 7.851 21.024 -9.793 1.00 0.00 H new ATOM 0 HD11 LEU A 92 7.427 23.092 -11.121 1.00 0.00 H new ATOM 0 HD12 LEU A 92 7.082 23.359 -9.395 1.00 0.00 H new ATOM 0 HD13 LEU A 92 8.592 23.977 -10.107 1.00 0.00 H new ATOM 0 HD21 LEU A 92 9.207 21.469 -11.819 1.00 0.00 H new ATOM 0 HD22 LEU A 92 10.394 22.356 -10.833 1.00 0.00 H new ATOM 0 HD23 LEU A 92 10.158 20.609 -10.585 1.00 0.00 H new ATOM 393 N PHE A 93 10.018 20.522 -5.522 1.00 0.00 N ATOM 394 CA PHE A 93 10.766 20.664 -4.237 1.00 0.00 C ATOM 395 C PHE A 93 10.752 19.310 -3.513 1.00 0.00 C ATOM 396 O PHE A 93 9.891 19.057 -2.693 1.00 0.00 O ATOM 397 CB PHE A 93 10.066 21.715 -3.371 1.00 0.00 C ATOM 398 CG PHE A 93 9.688 22.899 -4.231 1.00 0.00 C ATOM 399 CD1 PHE A 93 8.345 23.139 -4.548 1.00 0.00 C ATOM 400 CD2 PHE A 93 10.683 23.757 -4.714 1.00 0.00 C ATOM 401 CE1 PHE A 93 7.998 24.234 -5.347 1.00 0.00 C ATOM 402 CE2 PHE A 93 10.336 24.853 -5.513 1.00 0.00 C ATOM 403 CZ PHE A 93 8.994 25.092 -5.829 1.00 0.00 C ATOM 0 H PHE A 93 9.057 20.197 -5.418 1.00 0.00 H new ATOM 0 HA PHE A 93 11.794 20.973 -4.425 1.00 0.00 H new ATOM 0 HB2 PHE A 93 9.176 21.288 -2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 93 10.724 22.033 -2.562 1.00 0.00 H new ATOM 0 HD1 PHE A 93 7.576 22.478 -4.175 1.00 0.00 H new ATOM 0 HD2 PHE A 93 11.719 23.573 -4.470 1.00 0.00 H new ATOM 0 HE1 PHE A 93 6.962 24.417 -5.592 1.00 0.00 H new ATOM 0 HE2 PHE A 93 11.104 25.514 -5.886 1.00 0.00 H new ATOM 0 HZ PHE A 93 8.726 25.938 -6.445 1.00 0.00 H new ATOM 413 N PRO A 94 11.681 18.433 -3.816 1.00 0.00 N ATOM 414 CA PRO A 94 11.740 17.086 -3.180 1.00 0.00 C ATOM 415 C PRO A 94 11.453 17.146 -1.677 1.00 0.00 C ATOM 416 O PRO A 94 11.135 16.152 -1.051 1.00 0.00 O ATOM 417 CB PRO A 94 13.174 16.633 -3.458 1.00 0.00 C ATOM 418 CG PRO A 94 13.511 17.267 -4.770 1.00 0.00 C ATOM 419 CD PRO A 94 12.781 18.618 -4.786 1.00 0.00 C ATOM 0 HA PRO A 94 10.988 16.402 -3.575 1.00 0.00 H new ATOM 0 HB2 PRO A 94 13.854 16.959 -2.671 1.00 0.00 H new ATOM 0 HB3 PRO A 94 13.245 15.547 -3.511 1.00 0.00 H new ATOM 0 HG2 PRO A 94 14.588 17.404 -4.872 1.00 0.00 H new ATOM 0 HG3 PRO A 94 13.189 16.639 -5.601 1.00 0.00 H new ATOM 0 HD2 PRO A 94 13.442 19.434 -4.492 1.00 0.00 H new ATOM 0 HD3 PRO A 94 12.403 18.857 -5.780 1.00 0.00 H new ATOM 427 N GLY A 95 11.555 18.308 -1.097 1.00 0.00 N ATOM 428 CA GLY A 95 11.285 18.439 0.360 1.00 0.00 C ATOM 429 C GLY A 95 9.800 18.191 0.635 1.00 0.00 C ATOM 430 O GLY A 95 9.371 18.156 1.772 1.00 0.00 O ATOM 0 H GLY A 95 11.814 19.174 -1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 95 11.892 17.726 0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 95 11.567 19.434 0.704 1.00 0.00 H new ATOM 434 N TRP A 96 9.004 18.019 -0.389 1.00 0.00 N ATOM 435 CA TRP A 96 7.553 17.776 -0.154 1.00 0.00 C ATOM 436 C TRP A 96 7.358 16.360 0.399 1.00 0.00 C ATOM 437 O TRP A 96 6.284 15.996 0.834 1.00 0.00 O ATOM 438 CB TRP A 96 6.771 17.960 -1.468 1.00 0.00 C ATOM 439 CG TRP A 96 6.899 16.744 -2.336 1.00 0.00 C ATOM 440 CD1 TRP A 96 8.065 16.191 -2.735 1.00 0.00 C ATOM 441 CD2 TRP A 96 5.840 15.924 -2.911 1.00 0.00 C ATOM 442 NE1 TRP A 96 7.792 15.085 -3.521 1.00 0.00 N ATOM 443 CE2 TRP A 96 6.435 14.881 -3.659 1.00 0.00 C ATOM 444 CE3 TRP A 96 4.437 15.985 -2.859 1.00 0.00 C ATOM 445 CZ2 TRP A 96 5.667 13.931 -4.330 1.00 0.00 C ATOM 446 CZ3 TRP A 96 3.659 15.030 -3.534 1.00 0.00 C ATOM 447 CH2 TRP A 96 4.273 14.005 -4.269 1.00 0.00 C ATOM 0 H TRP A 96 9.294 18.036 -1.367 1.00 0.00 H new ATOM 0 HA TRP A 96 7.174 18.494 0.573 1.00 0.00 H new ATOM 0 HB2 TRP A 96 5.720 18.147 -1.248 1.00 0.00 H new ATOM 0 HB3 TRP A 96 7.146 18.834 -2.001 1.00 0.00 H new ATOM 0 HD1 TRP A 96 9.050 16.553 -2.482 1.00 0.00 H new ATOM 0 HE1 TRP A 96 8.506 14.494 -3.946 1.00 0.00 H new ATOM 0 HE3 TRP A 96 3.954 16.771 -2.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 6.146 13.143 -4.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 2.581 15.085 -3.487 1.00 0.00 H new ATOM 0 HH2 TRP A 96 3.669 13.274 -4.787 1.00 0.00 H new ATOM 458 N LYS A 97 8.390 15.559 0.381 1.00 0.00 N ATOM 459 CA LYS A 97 8.260 14.170 0.902 1.00 0.00 C ATOM 460 C LYS A 97 7.846 14.204 2.374 1.00 0.00 C ATOM 461 O LYS A 97 7.510 13.189 2.952 1.00 0.00 O ATOM 462 CB LYS A 97 9.603 13.445 0.765 1.00 0.00 C ATOM 463 CG LYS A 97 9.829 13.052 -0.701 1.00 0.00 C ATOM 464 CD LYS A 97 11.098 12.196 -0.827 1.00 0.00 C ATOM 465 CE LYS A 97 12.344 13.088 -0.794 1.00 0.00 C ATOM 466 NZ LYS A 97 13.547 12.269 -1.118 1.00 0.00 N ATOM 0 H LYS A 97 9.315 15.807 0.029 1.00 0.00 H new ATOM 0 HA LYS A 97 7.499 13.641 0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.412 14.090 1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.614 12.556 1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 97 8.968 12.497 -1.074 1.00 0.00 H new ATOM 0 HG3 LYS A 97 9.922 13.947 -1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 97 11.139 11.472 -0.014 1.00 0.00 H new ATOM 0 HD3 LYS A 97 11.072 11.629 -1.758 1.00 0.00 H new ATOM 0 HE2 LYS A 97 12.241 13.903 -1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 97 12.454 13.542 0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 14.394 12.872 -1.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 13.647 11.507 -0.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 13.441 11.856 -2.067 1.00 0.00 H new ATOM 480 N ALA A 98 7.865 15.365 2.989 1.00 0.00 N ATOM 481 CA ALA A 98 7.475 15.483 4.422 1.00 0.00 C ATOM 482 C ALA A 98 6.353 16.509 4.546 1.00 0.00 C ATOM 483 O ALA A 98 5.612 16.524 5.509 1.00 0.00 O ATOM 484 CB ALA A 98 8.680 15.958 5.234 1.00 0.00 C ATOM 0 H ALA A 98 8.138 16.243 2.548 1.00 0.00 H new ATOM 0 HA ALA A 98 7.139 14.516 4.796 1.00 0.00 H new ATOM 0 HB1 ALA A 98 8.400 16.046 6.284 1.00 0.00 H new ATOM 0 HB2 ALA A 98 9.492 15.238 5.135 1.00 0.00 H new ATOM 0 HB3 ALA A 98 9.008 16.929 4.864 1.00 0.00 H new ATOM 490 N TRP A 99 6.232 17.378 3.582 1.00 0.00 N ATOM 491 CA TRP A 99 5.173 18.413 3.646 1.00 0.00 C ATOM 492 C TRP A 99 3.829 17.790 3.262 1.00 0.00 C ATOM 493 O TRP A 99 2.802 18.439 3.288 1.00 0.00 O ATOM 494 CB TRP A 99 5.504 19.557 2.679 1.00 0.00 C ATOM 495 CG TRP A 99 6.961 19.914 2.765 1.00 0.00 C ATOM 496 CD1 TRP A 99 7.812 19.552 3.761 1.00 0.00 C ATOM 497 CD2 TRP A 99 7.750 20.705 1.829 1.00 0.00 C ATOM 498 NE1 TRP A 99 9.064 20.069 3.487 1.00 0.00 N ATOM 499 CE2 TRP A 99 9.078 20.786 2.311 1.00 0.00 C ATOM 500 CE3 TRP A 99 7.446 21.353 0.618 1.00 0.00 C ATOM 501 CZ2 TRP A 99 10.066 21.483 1.620 1.00 0.00 C ATOM 502 CZ3 TRP A 99 8.441 22.058 -0.081 1.00 0.00 C ATOM 503 CH2 TRP A 99 9.748 22.122 0.419 1.00 0.00 C ATOM 0 H TRP A 99 6.824 17.413 2.752 1.00 0.00 H new ATOM 0 HA TRP A 99 5.116 18.808 4.660 1.00 0.00 H new ATOM 0 HB2 TRP A 99 5.255 19.263 1.659 1.00 0.00 H new ATOM 0 HB3 TRP A 99 4.895 20.429 2.916 1.00 0.00 H new ATOM 0 HD1 TRP A 99 7.552 18.958 4.625 1.00 0.00 H new ATOM 0 HE1 TRP A 99 9.880 19.936 4.084 1.00 0.00 H new ATOM 0 HE3 TRP A 99 6.442 21.309 0.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 11.072 21.529 2.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 8.196 22.553 -1.009 1.00 0.00 H new ATOM 0 HH2 TRP A 99 10.509 22.664 -0.123 1.00 0.00 H new ATOM 514 N VAL A 100 3.830 16.535 2.906 1.00 0.00 N ATOM 515 CA VAL A 100 2.559 15.864 2.520 1.00 0.00 C ATOM 516 C VAL A 100 1.508 16.094 3.612 1.00 0.00 C ATOM 517 O VAL A 100 0.857 17.124 3.570 1.00 0.00 O ATOM 518 CB VAL A 100 2.819 14.360 2.351 1.00 0.00 C ATOM 519 CG1 VAL A 100 3.422 14.089 0.968 1.00 0.00 C ATOM 520 CG2 VAL A 100 3.797 13.881 3.430 1.00 0.00 C ATOM 521 OXT VAL A 100 1.372 15.235 4.467 1.00 0.00 O ATOM 0 H VAL A 100 4.660 15.944 2.866 1.00 0.00 H new ATOM 0 HA VAL A 100 2.191 16.277 1.581 1.00 0.00 H new ATOM 0 HB VAL A 100 1.875 13.823 2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 100 3.604 13.020 0.854 1.00 0.00 H new ATOM 0 HG12 VAL A 100 2.728 14.423 0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 100 4.363 14.630 0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 100 3.980 12.813 3.308 1.00 0.00 H new ATOM 0 HG22 VAL A 100 4.738 14.423 3.335 1.00 0.00 H new ATOM 0 HG23 VAL A 100 3.370 14.065 4.416 1.00 0.00 H new TER 531 VAL A 100