USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 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= -5.57! C(o=-13!,f=-8.4!) USER MOD Set 1.2: A 81 GLN : amide:sc= -7.63! K(o=-13!,f=-7.3) USER MOD Single : A 68 THR OG1 : rot 29:sc= 0.465 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= -1.42! C(o=-1.4!,f=-1.6!) USER MOD Single : A 82 GLN : amide:sc= -1.52 K(o=-1.5,f=-3.1!) USER MOD Single : A 87 LYS NZ :NH3+ -179:sc= -4.41! (180deg=-4.61!) USER MOD Single : A 88 ASN : amide:sc= -5.4! C(o=-5.4!,f=-2.1!) USER MOD Single : A 90 SER OG : rot 136:sc= -3.06! USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 5.187 -12.433 -2.132 1.00 0.00 N ATOM 2 CA THR A 68 5.941 -11.164 -1.936 1.00 0.00 C ATOM 3 C THR A 68 5.011 -10.117 -1.311 1.00 0.00 C ATOM 4 O THR A 68 4.419 -10.350 -0.275 1.00 0.00 O ATOM 5 CB THR A 68 6.457 -10.665 -3.291 1.00 0.00 C ATOM 6 OG1 THR A 68 6.974 -11.764 -4.029 1.00 0.00 O ATOM 7 CG2 THR A 68 7.565 -9.630 -3.076 1.00 0.00 C ATOM 0 HA THR A 68 6.789 -11.334 -1.272 1.00 0.00 H new ATOM 0 HB THR A 68 5.638 -10.203 -3.842 1.00 0.00 H new ATOM 0 HG1 THR A 68 6.504 -12.583 -3.768 1.00 0.00 H new ATOM 0 HG21 THR A 68 7.928 -9.279 -4.042 1.00 0.00 H new ATOM 0 HG22 THR A 68 7.170 -8.787 -2.509 1.00 0.00 H new ATOM 0 HG23 THR A 68 8.387 -10.086 -2.524 1.00 0.00 H new ATOM 15 N VAL A 69 4.877 -8.967 -1.930 1.00 0.00 N ATOM 16 CA VAL A 69 3.988 -7.900 -1.386 1.00 0.00 C ATOM 17 C VAL A 69 3.048 -7.415 -2.493 1.00 0.00 C ATOM 18 O VAL A 69 2.247 -6.524 -2.297 1.00 0.00 O ATOM 19 CB VAL A 69 4.847 -6.735 -0.880 1.00 0.00 C ATOM 20 CG1 VAL A 69 5.757 -7.236 0.244 1.00 0.00 C ATOM 21 CG2 VAL A 69 5.707 -6.183 -2.026 1.00 0.00 C ATOM 0 H VAL A 69 5.353 -8.723 -2.799 1.00 0.00 H new ATOM 0 HA VAL A 69 3.397 -8.294 -0.560 1.00 0.00 H new ATOM 0 HB VAL A 69 4.199 -5.942 -0.507 1.00 0.00 H new ATOM 0 HG11 VAL A 69 6.371 -6.413 0.609 1.00 0.00 H new ATOM 0 HG12 VAL A 69 5.147 -7.624 1.060 1.00 0.00 H new ATOM 0 HG13 VAL A 69 6.401 -8.029 -0.136 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.314 -5.356 -1.659 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.358 -6.971 -2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.060 -5.830 -2.829 1.00 0.00 H new ATOM 31 N LEU A 70 3.138 -8.008 -3.656 1.00 0.00 N ATOM 32 CA LEU A 70 2.250 -7.604 -4.789 1.00 0.00 C ATOM 33 C LEU A 70 2.446 -6.120 -5.121 1.00 0.00 C ATOM 34 O LEU A 70 1.914 -5.623 -6.093 1.00 0.00 O ATOM 35 CB LEU A 70 0.787 -7.849 -4.406 1.00 0.00 C ATOM 36 CG LEU A 70 0.649 -9.220 -3.736 1.00 0.00 C ATOM 37 CD1 LEU A 70 -0.827 -9.494 -3.441 1.00 0.00 C ATOM 38 CD2 LEU A 70 1.195 -10.306 -4.670 1.00 0.00 C ATOM 0 H LEU A 70 3.793 -8.760 -3.871 1.00 0.00 H new ATOM 0 HA LEU A 70 2.508 -8.199 -5.665 1.00 0.00 H new ATOM 0 HB2 LEU A 70 0.443 -7.067 -3.729 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.156 -7.803 -5.294 1.00 0.00 H new ATOM 0 HG LEU A 70 1.215 -9.228 -2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.928 -10.469 -2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -1.214 -8.723 -2.775 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -1.392 -9.486 -4.373 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.096 -11.281 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 70 0.631 -10.301 -5.603 1.00 0.00 H new ATOM 0 HD23 LEU A 70 2.246 -10.110 -4.880 1.00 0.00 H new ATOM 50 N SER A 71 3.204 -5.411 -4.331 1.00 0.00 N ATOM 51 CA SER A 71 3.430 -3.961 -4.603 1.00 0.00 C ATOM 52 C SER A 71 2.097 -3.234 -4.686 1.00 0.00 C ATOM 53 O SER A 71 1.322 -3.405 -5.607 1.00 0.00 O ATOM 54 CB SER A 71 4.196 -3.793 -5.916 1.00 0.00 C ATOM 55 OG SER A 71 4.682 -2.460 -6.008 1.00 0.00 O ATOM 0 H SER A 71 3.679 -5.774 -3.505 1.00 0.00 H new ATOM 0 HA SER A 71 4.017 -3.534 -3.790 1.00 0.00 H new ATOM 0 HB2 SER A 71 5.026 -4.499 -5.960 1.00 0.00 H new ATOM 0 HB3 SER A 71 3.545 -4.014 -6.761 1.00 0.00 H new ATOM 0 HG SER A 71 5.175 -2.349 -6.848 1.00 0.00 H new ATOM 61 N VAL A 72 1.832 -2.419 -3.711 1.00 0.00 N ATOM 62 CA VAL A 72 0.560 -1.654 -3.673 1.00 0.00 C ATOM 63 C VAL A 72 0.781 -0.260 -4.262 1.00 0.00 C ATOM 64 O VAL A 72 -0.132 0.366 -4.767 1.00 0.00 O ATOM 65 CB VAL A 72 0.127 -1.535 -2.219 1.00 0.00 C ATOM 66 CG1 VAL A 72 0.006 -2.934 -1.610 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.176 -0.734 -1.443 1.00 0.00 C ATOM 0 H VAL A 72 2.456 -2.247 -2.922 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.208 -2.162 -4.257 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.836 -1.028 -2.164 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.304 -2.852 -0.568 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.735 -3.510 -2.165 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.971 -3.438 -1.663 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.869 -0.647 -0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.137 -1.245 -1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.269 0.261 -1.878 1.00 0.00 H new ATOM 77 N GLY A 73 1.991 0.233 -4.199 1.00 0.00 N ATOM 78 CA GLY A 73 2.280 1.590 -4.749 1.00 0.00 C ATOM 79 C GLY A 73 1.634 1.739 -6.127 1.00 0.00 C ATOM 80 O GLY A 73 1.378 2.832 -6.588 1.00 0.00 O ATOM 0 H GLY A 73 2.792 -0.247 -3.790 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.898 2.355 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.357 1.740 -4.824 1.00 0.00 H new ATOM 84 N GLY A 74 1.367 0.647 -6.788 1.00 0.00 N ATOM 85 CA GLY A 74 0.737 0.730 -8.134 1.00 0.00 C ATOM 86 C GLY A 74 -0.628 1.412 -8.023 1.00 0.00 C ATOM 87 O GLY A 74 -0.955 2.297 -8.791 1.00 0.00 O ATOM 0 H GLY A 74 1.558 -0.298 -6.454 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.380 1.290 -8.813 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.622 -0.269 -8.555 1.00 0.00 H new ATOM 91 N GLN A 75 -1.432 1.009 -7.074 1.00 0.00 N ATOM 92 CA GLN A 75 -2.773 1.631 -6.918 1.00 0.00 C ATOM 93 C GLN A 75 -2.640 2.942 -6.144 1.00 0.00 C ATOM 94 O GLN A 75 -3.189 3.956 -6.524 1.00 0.00 O ATOM 95 CB GLN A 75 -3.696 0.674 -6.157 1.00 0.00 C ATOM 96 CG GLN A 75 -4.166 -0.441 -7.096 1.00 0.00 C ATOM 97 CD GLN A 75 -2.964 -1.274 -7.546 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.505 -1.144 -8.663 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.432 -2.129 -6.717 1.00 0.00 N ATOM 0 H GLN A 75 -1.214 0.274 -6.401 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.196 1.834 -7.902 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.170 0.247 -5.303 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.555 1.217 -5.763 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.892 -1.076 -6.588 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.669 -0.012 -7.963 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.818 -2.238 -5.779 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.630 -2.689 -7.007 1.00 0.00 H new ATOM 108 N VAL A 76 -1.910 2.933 -5.062 1.00 0.00 N ATOM 109 CA VAL A 76 -1.745 4.185 -4.276 1.00 0.00 C ATOM 110 C VAL A 76 -1.168 5.264 -5.190 1.00 0.00 C ATOM 111 O VAL A 76 -1.693 6.357 -5.295 1.00 0.00 O ATOM 112 CB VAL A 76 -0.792 3.934 -3.105 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.902 5.078 -2.095 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.167 2.615 -2.425 1.00 0.00 C ATOM 0 H VAL A 76 -1.424 2.117 -4.691 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.709 4.509 -3.884 1.00 0.00 H new ATOM 0 HB VAL A 76 0.232 3.880 -3.475 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.222 4.895 -1.263 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.638 6.018 -2.580 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.924 5.137 -1.722 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.491 2.431 -1.590 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.191 2.674 -2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.086 1.799 -3.144 1.00 0.00 H new ATOM 124 N ASN A 77 -0.098 4.959 -5.867 1.00 0.00 N ATOM 125 CA ASN A 77 0.498 5.960 -6.784 1.00 0.00 C ATOM 126 C ASN A 77 -0.552 6.357 -7.817 1.00 0.00 C ATOM 127 O ASN A 77 -0.805 7.520 -8.046 1.00 0.00 O ATOM 128 CB ASN A 77 1.714 5.361 -7.495 1.00 0.00 C ATOM 129 CG ASN A 77 2.423 6.453 -8.297 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.851 6.226 -9.410 1.00 0.00 O ATOM 131 ND2 ASN A 77 2.565 7.640 -7.772 1.00 0.00 N ATOM 0 H ASN A 77 0.386 4.062 -5.824 1.00 0.00 H new ATOM 0 HA ASN A 77 0.819 6.834 -6.217 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.398 4.928 -6.766 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.401 4.554 -8.157 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.036 8.377 -8.297 1.00 0.00 H new ATOM 0 HD22 ASN A 77 2.205 7.830 -6.837 1.00 0.00 H new ATOM 138 N LEU A 78 -1.174 5.400 -8.443 1.00 0.00 N ATOM 139 CA LEU A 78 -2.210 5.731 -9.459 1.00 0.00 C ATOM 140 C LEU A 78 -3.171 6.781 -8.881 1.00 0.00 C ATOM 141 O LEU A 78 -3.640 7.661 -9.578 1.00 0.00 O ATOM 142 CB LEU A 78 -2.979 4.454 -9.824 1.00 0.00 C ATOM 143 CG LEU A 78 -4.161 4.783 -10.745 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.679 5.586 -11.962 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.808 3.477 -11.218 1.00 0.00 C ATOM 0 H LEU A 78 -1.011 4.404 -8.296 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.740 6.136 -10.355 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.311 3.749 -10.318 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.341 3.969 -8.918 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.888 5.380 -10.195 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.528 5.813 -12.607 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.220 6.516 -11.626 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.947 5.000 -12.518 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.649 3.704 -11.873 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -4.074 2.884 -11.763 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.162 2.913 -10.355 1.00 0.00 H new ATOM 157 N LEU A 79 -3.465 6.695 -7.611 1.00 0.00 N ATOM 158 CA LEU A 79 -4.393 7.681 -6.994 1.00 0.00 C ATOM 159 C LEU A 79 -3.708 9.055 -6.895 1.00 0.00 C ATOM 160 O LEU A 79 -4.352 10.078 -7.014 1.00 0.00 O ATOM 161 CB LEU A 79 -4.806 7.191 -5.583 1.00 0.00 C ATOM 162 CG LEU A 79 -6.128 6.408 -5.641 1.00 0.00 C ATOM 163 CD1 LEU A 79 -5.910 5.077 -6.360 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.613 6.138 -4.216 1.00 0.00 C ATOM 0 H LEU A 79 -3.102 5.984 -6.976 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.283 7.776 -7.616 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.021 6.558 -5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.913 8.045 -4.914 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.872 6.992 -6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -6.850 4.526 -6.398 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.558 5.265 -7.374 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.167 4.490 -5.821 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.550 5.583 -4.250 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.864 5.554 -3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.771 7.085 -3.700 1.00 0.00 H new ATOM 176 N ILE A 80 -2.416 9.102 -6.671 1.00 0.00 N ATOM 177 CA ILE A 80 -1.744 10.432 -6.563 1.00 0.00 C ATOM 178 C ILE A 80 -1.590 11.031 -7.967 1.00 0.00 C ATOM 179 O ILE A 80 -1.636 12.232 -8.153 1.00 0.00 O ATOM 180 CB ILE A 80 -0.368 10.276 -5.857 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.058 11.531 -5.019 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.773 10.049 -6.867 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.149 12.791 -5.889 1.00 0.00 C ATOM 0 H ILE A 80 -1.808 8.291 -6.560 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.349 11.110 -5.961 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.433 9.400 -5.211 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.760 11.604 -4.188 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.940 11.451 -4.588 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.717 9.945 -6.332 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.578 9.142 -7.438 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.832 10.900 -7.546 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.073 13.669 -5.282 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.571 12.723 -6.705 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.155 12.878 -6.299 1.00 0.00 H new ATOM 195 N GLN A 81 -1.417 10.201 -8.957 1.00 0.00 N ATOM 196 CA GLN A 81 -1.269 10.715 -10.344 1.00 0.00 C ATOM 197 C GLN A 81 -2.633 11.163 -10.865 1.00 0.00 C ATOM 198 O GLN A 81 -2.727 11.963 -11.774 1.00 0.00 O ATOM 199 CB GLN A 81 -0.721 9.599 -11.241 1.00 0.00 C ATOM 200 CG GLN A 81 0.773 9.350 -10.931 1.00 0.00 C ATOM 201 CD GLN A 81 1.100 7.861 -11.092 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.807 7.475 -12.001 1.00 0.00 O ATOM 203 NE2 GLN A 81 0.604 7.010 -10.239 1.00 0.00 N ATOM 0 H GLN A 81 -1.372 9.186 -8.864 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.581 11.560 -10.351 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.290 8.683 -11.083 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.842 9.873 -12.289 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.396 9.942 -11.601 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.001 9.673 -9.915 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.011 7.339 -9.477 1.00 0.00 H new ATOM 0 HE22 GLN A 81 0.809 6.015 -10.333 1.00 0.00 H new ATOM 212 N GLN A 82 -3.693 10.656 -10.295 1.00 0.00 N ATOM 213 CA GLN A 82 -5.052 11.056 -10.758 1.00 0.00 C ATOM 214 C GLN A 82 -5.420 12.411 -10.155 1.00 0.00 C ATOM 215 O GLN A 82 -5.742 13.348 -10.858 1.00 0.00 O ATOM 216 CB GLN A 82 -6.078 10.008 -10.301 1.00 0.00 C ATOM 217 CG GLN A 82 -6.039 8.811 -11.247 1.00 0.00 C ATOM 218 CD GLN A 82 -6.873 7.667 -10.665 1.00 0.00 C ATOM 219 OE1 GLN A 82 -6.700 6.526 -11.036 1.00 0.00 O ATOM 220 NE2 GLN A 82 -7.785 7.929 -9.770 1.00 0.00 N ATOM 0 H GLN A 82 -3.676 9.982 -9.529 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.055 11.125 -11.846 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.857 9.688 -9.283 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -7.077 10.443 -10.289 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.427 9.095 -12.225 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.009 8.485 -11.394 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.932 8.889 -9.457 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.352 7.174 -9.383 1.00 0.00 H new ATOM 229 N ALA A 83 -5.397 12.516 -8.857 1.00 0.00 N ATOM 230 CA ALA A 83 -5.766 13.800 -8.211 1.00 0.00 C ATOM 231 C ALA A 83 -4.598 14.789 -8.303 1.00 0.00 C ATOM 232 O ALA A 83 -4.784 15.962 -8.560 1.00 0.00 O ATOM 233 CB ALA A 83 -6.109 13.546 -6.740 1.00 0.00 C ATOM 0 H ALA A 83 -5.138 11.766 -8.216 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.630 14.224 -8.722 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.381 14.487 -6.262 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.947 12.852 -6.676 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -5.244 13.118 -6.233 1.00 0.00 H new ATOM 239 N ILE A 84 -3.397 14.319 -8.104 1.00 0.00 N ATOM 240 CA ILE A 84 -2.200 15.193 -8.178 1.00 0.00 C ATOM 241 C ILE A 84 -2.296 16.369 -7.189 1.00 0.00 C ATOM 242 O ILE A 84 -1.309 17.011 -6.891 1.00 0.00 O ATOM 243 CB ILE A 84 -2.015 15.727 -9.606 1.00 0.00 C ATOM 244 CG1 ILE A 84 -2.264 14.595 -10.653 1.00 0.00 C ATOM 245 CG2 ILE A 84 -0.582 16.241 -9.740 1.00 0.00 C ATOM 246 CD1 ILE A 84 -3.515 14.905 -11.476 1.00 0.00 C ATOM 0 H ILE A 84 -3.195 13.343 -7.888 1.00 0.00 H new ATOM 0 HA ILE A 84 -1.335 14.589 -7.903 1.00 0.00 H new ATOM 0 HB ILE A 84 -2.731 16.528 -9.793 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -1.400 14.502 -11.311 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -2.382 13.638 -10.144 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -0.426 16.626 -10.748 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -0.412 17.038 -9.017 1.00 0.00 H new ATOM 0 HG23 ILE A 84 0.116 15.425 -9.551 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -3.679 14.109 -12.203 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -4.378 14.975 -10.814 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -3.381 15.852 -11.999 1.00 0.00 H new ATOM 258 N ASP A 85 -3.459 16.667 -6.670 1.00 0.00 N ATOM 259 CA ASP A 85 -3.569 17.806 -5.711 1.00 0.00 C ATOM 260 C ASP A 85 -3.185 17.322 -4.297 1.00 0.00 C ATOM 261 O ASP A 85 -3.694 16.320 -3.837 1.00 0.00 O ATOM 262 CB ASP A 85 -5.012 18.319 -5.695 1.00 0.00 C ATOM 263 CG ASP A 85 -5.966 17.166 -5.372 1.00 0.00 C ATOM 264 OD1 ASP A 85 -5.976 16.730 -4.232 1.00 0.00 O ATOM 265 OD2 ASP A 85 -6.673 16.740 -6.270 1.00 0.00 O ATOM 0 H ASP A 85 -4.331 16.175 -6.867 1.00 0.00 H new ATOM 0 HA ASP A 85 -2.899 18.608 -6.019 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -5.119 19.111 -4.953 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -5.265 18.753 -6.663 1.00 0.00 H new ATOM 270 N PRO A 86 -2.304 18.013 -3.601 1.00 0.00 N ATOM 271 CA PRO A 86 -1.892 17.608 -2.224 1.00 0.00 C ATOM 272 C PRO A 86 -2.930 18.014 -1.173 1.00 0.00 C ATOM 273 O PRO A 86 -2.787 17.729 -0.001 1.00 0.00 O ATOM 274 CB PRO A 86 -0.580 18.368 -2.016 1.00 0.00 C ATOM 275 CG PRO A 86 -0.754 19.624 -2.804 1.00 0.00 C ATOM 276 CD PRO A 86 -1.596 19.241 -4.027 1.00 0.00 C ATOM 0 HA PRO A 86 -1.791 16.528 -2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -0.406 18.581 -0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 86 0.275 17.791 -2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -1.253 20.391 -2.211 1.00 0.00 H new ATOM 0 HG3 PRO A 86 0.210 20.032 -3.106 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -2.295 20.033 -4.294 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -0.971 19.059 -4.901 1.00 0.00 H new ATOM 284 N LYS A 87 -3.975 18.677 -1.587 1.00 0.00 N ATOM 285 CA LYS A 87 -5.017 19.100 -0.617 1.00 0.00 C ATOM 286 C LYS A 87 -5.759 17.861 -0.114 1.00 0.00 C ATOM 287 O LYS A 87 -6.373 17.874 0.930 1.00 0.00 O ATOM 288 CB LYS A 87 -6.000 20.060 -1.300 1.00 0.00 C ATOM 289 CG LYS A 87 -6.851 19.301 -2.323 1.00 0.00 C ATOM 290 CD LYS A 87 -7.588 20.297 -3.226 1.00 0.00 C ATOM 291 CE LYS A 87 -8.747 19.589 -3.937 1.00 0.00 C ATOM 292 NZ LYS A 87 -8.208 18.532 -4.839 1.00 0.00 N ATOM 0 H LYS A 87 -4.150 18.943 -2.556 1.00 0.00 H new ATOM 0 HA LYS A 87 -4.553 19.614 0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -6.644 20.526 -0.554 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -5.453 20.863 -1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -6.217 18.650 -2.925 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -7.569 18.661 -1.810 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -7.967 21.129 -2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -6.900 20.716 -3.960 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -9.421 19.147 -3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -9.329 20.309 -4.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -8.994 18.064 -5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -7.568 18.964 -5.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -7.685 17.830 -4.277 1.00 0.00 H new ATOM 306 N ASN A 88 -5.699 16.790 -0.857 1.00 0.00 N ATOM 307 CA ASN A 88 -6.392 15.537 -0.437 1.00 0.00 C ATOM 308 C ASN A 88 -5.419 14.695 0.401 1.00 0.00 C ATOM 309 O ASN A 88 -5.649 14.436 1.565 1.00 0.00 O ATOM 310 CB ASN A 88 -6.845 14.781 -1.710 1.00 0.00 C ATOM 311 CG ASN A 88 -6.741 13.261 -1.527 1.00 0.00 C ATOM 312 OD1 ASN A 88 -7.727 12.593 -1.289 1.00 0.00 O ATOM 313 ND2 ASN A 88 -5.573 12.691 -1.629 1.00 0.00 N ATOM 0 H ASN A 88 -5.197 16.728 -1.743 1.00 0.00 H new ATOM 0 HA ASN A 88 -7.270 15.752 0.171 1.00 0.00 H new ATOM 0 HB2 ASN A 88 -7.874 15.051 -1.948 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -6.231 15.090 -2.556 1.00 0.00 H new ATOM 0 HD21 ASN A 88 -5.486 11.682 -1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 88 -4.746 13.254 -1.829 1.00 0.00 H new ATOM 320 N LEU A 89 -4.334 14.265 -0.184 1.00 0.00 N ATOM 321 CA LEU A 89 -3.352 13.440 0.572 1.00 0.00 C ATOM 322 C LEU A 89 -3.049 14.111 1.914 1.00 0.00 C ATOM 323 O LEU A 89 -2.657 13.468 2.867 1.00 0.00 O ATOM 324 CB LEU A 89 -2.062 13.317 -0.252 1.00 0.00 C ATOM 325 CG LEU A 89 -0.974 12.591 0.551 1.00 0.00 C ATOM 326 CD1 LEU A 89 -1.497 11.233 1.046 1.00 0.00 C ATOM 327 CD2 LEU A 89 0.246 12.371 -0.350 1.00 0.00 C ATOM 0 H LEU A 89 -4.086 14.451 -1.156 1.00 0.00 H new ATOM 0 HA LEU A 89 -3.764 12.447 0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -2.264 12.773 -1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -1.710 14.309 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 89 -0.697 13.197 1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -0.716 10.728 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -2.367 11.389 1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -1.779 10.618 0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 89 1.025 11.856 0.212 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -0.041 11.766 -1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 89 0.623 13.334 -0.693 1.00 0.00 H new ATOM 339 N SER A 90 -3.220 15.405 1.994 1.00 0.00 N ATOM 340 CA SER A 90 -2.936 16.130 3.265 1.00 0.00 C ATOM 341 C SER A 90 -4.221 16.276 4.093 1.00 0.00 C ATOM 342 O SER A 90 -4.230 16.039 5.285 1.00 0.00 O ATOM 343 CB SER A 90 -2.377 17.517 2.939 1.00 0.00 C ATOM 344 OG SER A 90 -1.698 18.028 4.078 1.00 0.00 O ATOM 0 H SER A 90 -3.546 15.993 1.227 1.00 0.00 H new ATOM 0 HA SER A 90 -2.207 15.563 3.845 1.00 0.00 H new ATOM 0 HB2 SER A 90 -1.695 17.457 2.091 1.00 0.00 H new ATOM 0 HB3 SER A 90 -3.185 18.189 2.651 1.00 0.00 H new ATOM 0 HG SER A 90 -0.849 18.430 3.800 1.00 0.00 H new ATOM 350 N ARG A 91 -5.301 16.674 3.475 1.00 0.00 N ATOM 351 CA ARG A 91 -6.576 16.846 4.232 1.00 0.00 C ATOM 352 C ARG A 91 -6.943 15.537 4.941 1.00 0.00 C ATOM 353 O ARG A 91 -7.423 15.544 6.058 1.00 0.00 O ATOM 354 CB ARG A 91 -7.694 17.247 3.259 1.00 0.00 C ATOM 355 CG ARG A 91 -9.054 17.171 3.961 1.00 0.00 C ATOM 356 CD ARG A 91 -10.104 17.892 3.115 1.00 0.00 C ATOM 357 NE ARG A 91 -11.447 17.712 3.732 1.00 0.00 N ATOM 358 CZ ARG A 91 -12.524 17.931 3.027 1.00 0.00 C ATOM 359 NH1 ARG A 91 -13.701 17.778 3.567 1.00 0.00 N ATOM 360 NH2 ARG A 91 -12.422 18.301 1.779 1.00 0.00 N ATOM 0 H ARG A 91 -5.356 16.887 2.479 1.00 0.00 H new ATOM 0 HA ARG A 91 -6.451 17.628 4.981 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -7.522 18.259 2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -7.686 16.587 2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -9.342 16.130 4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -8.991 17.627 4.949 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -9.864 18.953 3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -10.103 17.496 2.099 1.00 0.00 H new ATOM 0 HE ARG A 91 -11.526 17.418 4.705 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -13.781 17.487 4.541 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -14.541 17.949 3.015 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -11.502 18.419 1.356 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -13.263 18.472 1.227 1.00 0.00 H new ATOM 374 N LEU A 92 -6.725 14.415 4.311 1.00 0.00 N ATOM 375 CA LEU A 92 -7.067 13.117 4.969 1.00 0.00 C ATOM 376 C LEU A 92 -6.476 13.090 6.380 1.00 0.00 C ATOM 377 O LEU A 92 -6.795 12.234 7.181 1.00 0.00 O ATOM 378 CB LEU A 92 -6.489 11.956 4.154 1.00 0.00 C ATOM 379 CG LEU A 92 -7.191 11.867 2.792 1.00 0.00 C ATOM 380 CD1 LEU A 92 -6.423 10.892 1.894 1.00 0.00 C ATOM 381 CD2 LEU A 92 -8.644 11.378 2.961 1.00 0.00 C ATOM 0 H LEU A 92 -6.327 14.338 3.375 1.00 0.00 H new ATOM 0 HA LEU A 92 -8.151 13.016 5.024 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -5.418 12.099 4.011 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -6.615 11.020 4.699 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.209 12.858 2.338 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -6.917 10.824 0.925 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -5.403 11.250 1.757 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -6.402 9.907 2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -9.125 11.322 1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -8.644 10.391 3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -9.191 12.076 3.595 1.00 0.00 H new ATOM 393 N PHE A 93 -5.620 14.025 6.692 1.00 0.00 N ATOM 394 CA PHE A 93 -5.003 14.067 8.051 1.00 0.00 C ATOM 395 C PHE A 93 -4.782 15.541 8.453 1.00 0.00 C ATOM 396 O PHE A 93 -4.056 16.246 7.782 1.00 0.00 O ATOM 397 CB PHE A 93 -3.650 13.349 8.010 1.00 0.00 C ATOM 398 CG PHE A 93 -3.870 11.853 7.973 1.00 0.00 C ATOM 399 CD1 PHE A 93 -3.917 11.122 9.167 1.00 0.00 C ATOM 400 CD2 PHE A 93 -4.031 11.199 6.745 1.00 0.00 C ATOM 401 CE1 PHE A 93 -4.123 9.738 9.132 1.00 0.00 C ATOM 402 CE2 PHE A 93 -4.235 9.814 6.711 1.00 0.00 C ATOM 403 CZ PHE A 93 -4.281 9.084 7.904 1.00 0.00 C ATOM 0 H PHE A 93 -5.319 14.767 6.060 1.00 0.00 H new ATOM 0 HA PHE A 93 -5.657 13.578 8.773 1.00 0.00 H new ATOM 0 HB2 PHE A 93 -3.086 13.665 7.133 1.00 0.00 H new ATOM 0 HB3 PHE A 93 -3.058 13.618 8.884 1.00 0.00 H new ATOM 0 HD1 PHE A 93 -3.794 11.626 10.114 1.00 0.00 H new ATOM 0 HD2 PHE A 93 -3.998 11.763 5.824 1.00 0.00 H new ATOM 0 HE1 PHE A 93 -4.160 9.174 10.052 1.00 0.00 H new ATOM 0 HE2 PHE A 93 -4.357 9.309 5.764 1.00 0.00 H new ATOM 0 HZ PHE A 93 -4.438 8.016 7.878 1.00 0.00 H new ATOM 413 N PRO A 94 -5.391 16.018 9.526 1.00 0.00 N ATOM 414 CA PRO A 94 -5.220 17.435 9.973 1.00 0.00 C ATOM 415 C PRO A 94 -3.759 17.910 9.901 1.00 0.00 C ATOM 416 O PRO A 94 -3.469 19.081 10.045 1.00 0.00 O ATOM 417 CB PRO A 94 -5.704 17.407 11.425 1.00 0.00 C ATOM 418 CG PRO A 94 -6.746 16.337 11.455 1.00 0.00 C ATOM 419 CD PRO A 94 -6.308 15.283 10.427 1.00 0.00 C ATOM 0 HA PRO A 94 -5.769 18.129 9.336 1.00 0.00 H new ATOM 0 HB2 PRO A 94 -4.887 17.184 12.111 1.00 0.00 H new ATOM 0 HB3 PRO A 94 -6.117 18.371 11.724 1.00 0.00 H new ATOM 0 HG2 PRO A 94 -6.827 15.900 12.450 1.00 0.00 H new ATOM 0 HG3 PRO A 94 -7.727 16.741 11.204 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -5.807 14.442 10.907 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -7.161 14.877 9.883 1.00 0.00 H new ATOM 427 N GLY A 95 -2.841 17.007 9.690 1.00 0.00 N ATOM 428 CA GLY A 95 -1.404 17.398 9.621 1.00 0.00 C ATOM 429 C GLY A 95 -1.157 18.369 8.461 1.00 0.00 C ATOM 430 O GLY A 95 -0.057 18.850 8.278 1.00 0.00 O ATOM 0 H GLY A 95 -3.025 16.012 9.562 1.00 0.00 H new ATOM 0 HA2 GLY A 95 -1.104 17.863 10.560 1.00 0.00 H new ATOM 0 HA3 GLY A 95 -0.787 16.509 9.494 1.00 0.00 H new ATOM 434 N TRP A 96 -2.156 18.671 7.673 1.00 0.00 N ATOM 435 CA TRP A 96 -1.928 19.616 6.540 1.00 0.00 C ATOM 436 C TRP A 96 -1.677 21.022 7.099 1.00 0.00 C ATOM 437 O TRP A 96 -1.301 21.932 6.387 1.00 0.00 O ATOM 438 CB TRP A 96 -3.146 19.619 5.598 1.00 0.00 C ATOM 439 CG TRP A 96 -4.249 20.472 6.149 1.00 0.00 C ATOM 440 CD1 TRP A 96 -4.859 20.279 7.337 1.00 0.00 C ATOM 441 CD2 TRP A 96 -4.877 21.647 5.554 1.00 0.00 C ATOM 442 NE1 TRP A 96 -5.824 21.253 7.511 1.00 0.00 N ATOM 443 CE2 TRP A 96 -5.872 22.121 6.441 1.00 0.00 C ATOM 444 CE3 TRP A 96 -4.682 22.338 4.346 1.00 0.00 C ATOM 445 CZ2 TRP A 96 -6.646 23.240 6.141 1.00 0.00 C ATOM 446 CZ3 TRP A 96 -5.460 23.468 4.040 1.00 0.00 C ATOM 447 CH2 TRP A 96 -6.440 23.917 4.936 1.00 0.00 C ATOM 0 H TRP A 96 -3.106 18.311 7.762 1.00 0.00 H new ATOM 0 HA TRP A 96 -1.056 19.297 5.968 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -2.850 19.990 4.617 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -3.505 18.599 5.459 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -4.630 19.491 8.039 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -6.427 21.321 8.331 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -3.930 21.999 3.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -7.400 23.582 6.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -5.302 23.993 3.110 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -7.035 24.785 4.695 1.00 0.00 H new ATOM 458 N LYS A 97 -1.901 21.198 8.371 1.00 0.00 N ATOM 459 CA LYS A 97 -1.699 22.534 9.002 1.00 0.00 C ATOM 460 C LYS A 97 -0.242 22.977 8.878 1.00 0.00 C ATOM 461 O LYS A 97 0.097 24.107 9.174 1.00 0.00 O ATOM 462 CB LYS A 97 -2.054 22.440 10.481 1.00 0.00 C ATOM 463 CG LYS A 97 -1.307 21.261 11.119 1.00 0.00 C ATOM 464 CD LYS A 97 -1.691 21.129 12.607 1.00 0.00 C ATOM 465 CE LYS A 97 -2.955 20.271 12.757 1.00 0.00 C ATOM 466 NZ LYS A 97 -3.596 20.558 14.072 1.00 0.00 N ATOM 0 H LYS A 97 -2.218 20.467 9.007 1.00 0.00 H new ATOM 0 HA LYS A 97 -2.335 23.260 8.495 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -1.789 23.368 10.988 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.130 22.308 10.599 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -1.549 20.339 10.590 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -0.231 21.409 11.025 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -0.869 20.678 13.163 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -1.861 22.117 13.035 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -3.651 20.485 11.946 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -2.700 19.213 12.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -4.453 19.977 14.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -2.931 20.333 14.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -3.852 21.565 14.121 1.00 0.00 H new ATOM 480 N ALA A 98 0.620 22.098 8.454 1.00 0.00 N ATOM 481 CA ALA A 98 2.062 22.444 8.315 1.00 0.00 C ATOM 482 C ALA A 98 2.393 22.603 6.840 1.00 0.00 C ATOM 483 O ALA A 98 3.386 23.198 6.467 1.00 0.00 O ATOM 484 CB ALA A 98 2.904 21.307 8.893 1.00 0.00 C ATOM 0 H ALA A 98 0.384 21.140 8.194 1.00 0.00 H new ATOM 0 HA ALA A 98 2.274 23.372 8.846 1.00 0.00 H new ATOM 0 HB1 ALA A 98 3.962 21.552 8.796 1.00 0.00 H new ATOM 0 HB2 ALA A 98 2.658 21.172 9.946 1.00 0.00 H new ATOM 0 HB3 ALA A 98 2.693 20.386 8.350 1.00 0.00 H new ATOM 490 N TRP A 99 1.573 22.049 6.000 1.00 0.00 N ATOM 491 CA TRP A 99 1.825 22.126 4.545 1.00 0.00 C ATOM 492 C TRP A 99 1.439 23.512 4.022 1.00 0.00 C ATOM 493 O TRP A 99 1.455 23.763 2.833 1.00 0.00 O ATOM 494 CB TRP A 99 0.999 21.055 3.830 1.00 0.00 C ATOM 495 CG TRP A 99 1.452 19.693 4.262 1.00 0.00 C ATOM 496 CD1 TRP A 99 1.470 19.240 5.540 1.00 0.00 C ATOM 497 CD2 TRP A 99 1.952 18.597 3.440 1.00 0.00 C ATOM 498 NE1 TRP A 99 1.934 17.944 5.550 1.00 0.00 N ATOM 499 CE2 TRP A 99 2.251 17.502 4.284 1.00 0.00 C ATOM 500 CE3 TRP A 99 2.173 18.450 2.060 1.00 0.00 C ATOM 501 CZ2 TRP A 99 2.748 16.303 3.778 1.00 0.00 C ATOM 502 CZ3 TRP A 99 2.676 17.244 1.545 1.00 0.00 C ATOM 503 CH2 TRP A 99 2.963 16.172 2.403 1.00 0.00 C ATOM 0 H TRP A 99 0.729 21.540 6.265 1.00 0.00 H new ATOM 0 HA TRP A 99 2.884 21.957 4.352 1.00 0.00 H new ATOM 0 HB2 TRP A 99 -0.059 21.186 4.058 1.00 0.00 H new ATOM 0 HB3 TRP A 99 1.108 21.159 2.750 1.00 0.00 H new ATOM 0 HD1 TRP A 99 1.169 19.805 6.410 1.00 0.00 H new ATOM 0 HE1 TRP A 99 2.031 17.379 6.393 1.00 0.00 H new ATOM 0 HE3 TRP A 99 1.955 19.269 1.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 2.966 15.481 4.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 2.843 17.141 0.483 1.00 0.00 H new ATOM 0 HH2 TRP A 99 3.350 15.247 2.002 1.00 0.00 H new ATOM 514 N VAL A 100 1.092 24.415 4.899 1.00 0.00 N ATOM 515 CA VAL A 100 0.707 25.778 4.452 1.00 0.00 C ATOM 516 C VAL A 100 1.811 26.358 3.567 1.00 0.00 C ATOM 517 O VAL A 100 2.964 26.034 3.802 1.00 0.00 O ATOM 518 CB VAL A 100 0.514 26.668 5.679 1.00 0.00 C ATOM 519 CG1 VAL A 100 -0.547 26.055 6.593 1.00 0.00 C ATOM 520 CG2 VAL A 100 1.838 26.783 6.438 1.00 0.00 C ATOM 521 OXT VAL A 100 1.486 27.116 2.668 1.00 0.00 O ATOM 0 H VAL A 100 1.060 24.264 5.907 1.00 0.00 H new ATOM 0 HA VAL A 100 -0.221 25.730 3.882 1.00 0.00 H new ATOM 0 HB VAL A 100 0.190 27.659 5.362 1.00 0.00 H new ATOM 0 HG11 VAL A 100 -0.684 26.690 7.468 1.00 0.00 H new ATOM 0 HG12 VAL A 100 -1.490 25.973 6.052 1.00 0.00 H new ATOM 0 HG13 VAL A 100 -0.224 25.064 6.911 1.00 0.00 H new ATOM 0 HG21 VAL A 100 1.702 27.418 7.314 1.00 0.00 H new ATOM 0 HG22 VAL A 100 2.163 25.792 6.755 1.00 0.00 H new ATOM 0 HG23 VAL A 100 2.594 27.221 5.786 1.00 0.00 H new TER 531 VAL A 100