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 :FLIP amide:sc= -1.11! C(o=-4.1!,f=-2.9!) USER MOD Set 1.2: A 81 GLN : amide:sc= -1.8! X(o=-2.9!,f=-3.3) USER MOD Single : A 68 THR OG1 : rot 31:sc= 0.312 USER MOD Single : A 71 SER OG : rot 180:sc= -0.221 USER MOD Single : A 75 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.12) USER MOD Single : A 82 GLN :FLIP amide:sc= -2.69 F(o=-3.3!,f=-2.7) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN :FLIP amide:sc= -1.82! C(o=-8.2!,f=-1.8!) USER MOD Single : A 90 SER OG : rot 180:sc= 0 USER MOD Single : A 97 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.226) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 -1.122 -9.057 -0.186 1.00 0.00 N ATOM 2 CA THR A 68 0.103 -8.604 -0.915 1.00 0.00 C ATOM 3 C THR A 68 -0.193 -8.534 -2.412 1.00 0.00 C ATOM 4 O THR A 68 -0.517 -9.525 -3.037 1.00 0.00 O ATOM 5 CB THR A 68 1.243 -9.599 -0.678 1.00 0.00 C ATOM 6 OG1 THR A 68 1.328 -9.898 0.707 1.00 0.00 O ATOM 7 CG2 THR A 68 2.562 -8.987 -1.156 1.00 0.00 C ATOM 0 HA THR A 68 0.394 -7.620 -0.548 1.00 0.00 H new ATOM 0 HB THR A 68 1.049 -10.516 -1.234 1.00 0.00 H new ATOM 0 HG1 THR A 68 0.437 -9.837 1.110 1.00 0.00 H new ATOM 0 HG21 THR A 68 3.374 -9.695 -0.988 1.00 0.00 H new ATOM 0 HG22 THR A 68 2.493 -8.760 -2.220 1.00 0.00 H new ATOM 0 HG23 THR A 68 2.760 -8.070 -0.601 1.00 0.00 H new ATOM 15 N VAL A 69 -0.077 -7.364 -2.993 1.00 0.00 N ATOM 16 CA VAL A 69 -0.338 -7.196 -4.451 1.00 0.00 C ATOM 17 C VAL A 69 0.971 -6.837 -5.156 1.00 0.00 C ATOM 18 O VAL A 69 1.019 -5.944 -5.977 1.00 0.00 O ATOM 19 CB VAL A 69 -1.361 -6.077 -4.658 1.00 0.00 C ATOM 20 CG1 VAL A 69 -2.729 -6.541 -4.154 1.00 0.00 C ATOM 21 CG2 VAL A 69 -0.929 -4.835 -3.877 1.00 0.00 C ATOM 0 H VAL A 69 0.192 -6.508 -2.508 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.732 -8.124 -4.866 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.423 -5.835 -5.719 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -3.460 -5.745 -4.300 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -3.040 -7.426 -4.709 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -2.663 -6.782 -3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.659 -4.039 -4.026 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.866 -5.076 -2.816 1.00 0.00 H new ATOM 0 HG23 VAL A 69 0.047 -4.503 -4.232 1.00 0.00 H new ATOM 31 N LEU A 70 2.033 -7.534 -4.831 1.00 0.00 N ATOM 32 CA LEU A 70 3.366 -7.267 -5.458 1.00 0.00 C ATOM 33 C LEU A 70 3.875 -5.874 -5.065 1.00 0.00 C ATOM 34 O LEU A 70 5.062 -5.664 -4.926 1.00 0.00 O ATOM 35 CB LEU A 70 3.270 -7.374 -6.988 1.00 0.00 C ATOM 36 CG LEU A 70 2.524 -8.656 -7.382 1.00 0.00 C ATOM 37 CD1 LEU A 70 2.311 -8.675 -8.898 1.00 0.00 C ATOM 38 CD2 LEU A 70 3.347 -9.883 -6.970 1.00 0.00 C ATOM 0 H LEU A 70 2.032 -8.290 -4.146 1.00 0.00 H new ATOM 0 HA LEU A 70 4.070 -8.015 -5.094 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.750 -6.504 -7.389 1.00 0.00 H new ATOM 0 HB3 LEU A 70 4.269 -7.377 -7.423 1.00 0.00 H new ATOM 0 HG LEU A 70 1.560 -8.681 -6.875 1.00 0.00 H new ATOM 0 HD11 LEU A 70 1.781 -9.585 -9.180 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.723 -7.806 -9.194 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.277 -8.647 -9.402 1.00 0.00 H new ATOM 0 HD21 LEU A 70 2.813 -10.791 -7.252 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.313 -9.859 -7.474 1.00 0.00 H new ATOM 0 HD23 LEU A 70 3.500 -9.873 -5.891 1.00 0.00 H new ATOM 50 N SER A 71 2.995 -4.929 -4.875 1.00 0.00 N ATOM 51 CA SER A 71 3.434 -3.557 -4.484 1.00 0.00 C ATOM 52 C SER A 71 2.231 -2.622 -4.502 1.00 0.00 C ATOM 53 O SER A 71 1.727 -2.246 -5.541 1.00 0.00 O ATOM 54 CB SER A 71 4.512 -3.052 -5.455 1.00 0.00 C ATOM 55 OG SER A 71 4.248 -3.566 -6.755 1.00 0.00 O ATOM 0 H SER A 71 1.987 -5.048 -4.974 1.00 0.00 H new ATOM 0 HA SER A 71 3.857 -3.583 -3.480 1.00 0.00 H new ATOM 0 HB2 SER A 71 4.518 -1.962 -5.476 1.00 0.00 H new ATOM 0 HB3 SER A 71 5.499 -3.370 -5.119 1.00 0.00 H new ATOM 0 HG SER A 71 4.932 -3.245 -7.379 1.00 0.00 H new ATOM 61 N VAL A 72 1.780 -2.246 -3.347 1.00 0.00 N ATOM 62 CA VAL A 72 0.616 -1.335 -3.251 1.00 0.00 C ATOM 63 C VAL A 72 0.912 -0.044 -4.018 1.00 0.00 C ATOM 64 O VAL A 72 0.025 0.598 -4.539 1.00 0.00 O ATOM 65 CB VAL A 72 0.381 -1.016 -1.779 1.00 0.00 C ATOM 66 CG1 VAL A 72 0.170 -2.318 -1.003 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.602 -0.285 -1.216 1.00 0.00 C ATOM 0 H VAL A 72 2.174 -2.535 -2.452 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.269 -1.805 -3.680 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.502 -0.384 -1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 72 0.002 -2.091 0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.697 -2.844 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 72 1.054 -2.948 -1.102 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.436 -0.056 -0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.483 -0.919 -1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.758 0.642 -1.769 1.00 0.00 H new ATOM 77 N GLY A 73 2.157 0.337 -4.086 1.00 0.00 N ATOM 78 CA GLY A 73 2.528 1.587 -4.811 1.00 0.00 C ATOM 79 C GLY A 73 1.855 1.630 -6.187 1.00 0.00 C ATOM 80 O GLY A 73 1.900 2.630 -6.872 1.00 0.00 O ATOM 0 H GLY A 73 2.939 -0.166 -3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.228 2.456 -4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.611 1.639 -4.927 1.00 0.00 H new ATOM 84 N GLY A 74 1.245 0.559 -6.608 1.00 0.00 N ATOM 85 CA GLY A 74 0.594 0.560 -7.948 1.00 0.00 C ATOM 86 C GLY A 74 -0.710 1.362 -7.907 1.00 0.00 C ATOM 87 O GLY A 74 -0.852 2.372 -8.571 1.00 0.00 O ATOM 0 H GLY A 74 1.169 -0.314 -6.086 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.270 0.990 -8.687 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.389 -0.464 -8.261 1.00 0.00 H new ATOM 91 N GLN A 75 -1.670 0.919 -7.144 1.00 0.00 N ATOM 92 CA GLN A 75 -2.964 1.649 -7.085 1.00 0.00 C ATOM 93 C GLN A 75 -2.803 2.918 -6.250 1.00 0.00 C ATOM 94 O GLN A 75 -3.489 3.900 -6.455 1.00 0.00 O ATOM 95 CB GLN A 75 -4.034 0.741 -6.468 1.00 0.00 C ATOM 96 CG GLN A 75 -4.540 -0.248 -7.528 1.00 0.00 C ATOM 97 CD GLN A 75 -5.519 0.459 -8.468 1.00 0.00 C ATOM 98 OE1 GLN A 75 -6.683 0.608 -8.152 1.00 0.00 O ATOM 99 NE2 GLN A 75 -5.093 0.903 -9.618 1.00 0.00 N ATOM 0 H GLN A 75 -1.614 0.084 -6.560 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.272 1.929 -8.093 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.620 0.199 -5.618 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.862 1.341 -6.091 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.700 -0.648 -8.096 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.030 -1.094 -7.046 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.116 0.778 -9.883 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.737 1.376 -10.252 1.00 0.00 H new ATOM 108 N VAL A 76 -1.899 2.911 -5.315 1.00 0.00 N ATOM 109 CA VAL A 76 -1.695 4.121 -4.477 1.00 0.00 C ATOM 110 C VAL A 76 -1.092 5.227 -5.348 1.00 0.00 C ATOM 111 O VAL A 76 -1.655 6.296 -5.490 1.00 0.00 O ATOM 112 CB VAL A 76 -0.748 3.789 -3.323 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.667 4.980 -2.369 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.277 2.565 -2.565 1.00 0.00 C ATOM 0 H VAL A 76 -1.293 2.121 -5.095 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.647 4.457 -4.066 1.00 0.00 H new ATOM 0 HB VAL A 76 0.244 3.573 -3.719 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.008 4.742 -1.547 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.292 5.851 -2.906 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.659 5.197 -1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.603 2.327 -1.742 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.269 2.783 -2.170 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.335 1.714 -3.244 1.00 0.00 H new ATOM 124 N ASN A 77 0.040 4.972 -5.951 1.00 0.00 N ATOM 125 CA ASN A 77 0.659 6.004 -6.826 1.00 0.00 C ATOM 126 C ASN A 77 -0.388 6.479 -7.835 1.00 0.00 C ATOM 127 O ASN A 77 -0.552 7.657 -8.069 1.00 0.00 O ATOM 128 CB ASN A 77 1.862 5.405 -7.556 1.00 0.00 C ATOM 129 CG ASN A 77 2.666 6.527 -8.209 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.440 6.829 -9.454 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.507 7.136 -7.578 1.00 0.00 N flip ATOM 0 H ASN A 77 0.559 4.097 -5.874 1.00 0.00 H new ATOM 0 HA ASN A 77 1.001 6.848 -6.228 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.489 4.853 -6.856 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.527 4.695 -8.312 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.683 6.898 -6.602 1.00 0.00 H new ATOM 0 HD22 ASN A 77 4.037 7.885 -8.024 1.00 0.00 H new ATOM 138 N LEU A 78 -1.120 5.570 -8.416 1.00 0.00 N ATOM 139 CA LEU A 78 -2.175 5.981 -9.388 1.00 0.00 C ATOM 140 C LEU A 78 -3.140 6.943 -8.682 1.00 0.00 C ATOM 141 O LEU A 78 -3.735 7.809 -9.294 1.00 0.00 O ATOM 142 CB LEU A 78 -2.937 4.723 -9.861 1.00 0.00 C ATOM 143 CG LEU A 78 -2.360 4.185 -11.186 1.00 0.00 C ATOM 144 CD1 LEU A 78 -0.817 4.170 -11.155 1.00 0.00 C ATOM 145 CD2 LEU A 78 -2.894 2.760 -11.413 1.00 0.00 C ATOM 0 H LEU A 78 -1.036 4.565 -8.262 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.730 6.477 -10.251 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.878 3.950 -9.095 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.992 4.962 -9.992 1.00 0.00 H new ATOM 0 HG LEU A 78 -2.670 4.839 -12.001 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.438 3.786 -12.102 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -0.446 5.183 -11.000 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.476 3.530 -10.341 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.494 2.366 -12.347 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -2.584 2.120 -10.587 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -3.982 2.783 -11.466 1.00 0.00 H new ATOM 157 N LEU A 79 -3.310 6.781 -7.401 1.00 0.00 N ATOM 158 CA LEU A 79 -4.249 7.656 -6.649 1.00 0.00 C ATOM 159 C LEU A 79 -3.655 9.065 -6.466 1.00 0.00 C ATOM 160 O LEU A 79 -4.379 10.036 -6.363 1.00 0.00 O ATOM 161 CB LEU A 79 -4.520 7.009 -5.271 1.00 0.00 C ATOM 162 CG LEU A 79 -5.969 7.263 -4.805 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.260 8.768 -4.802 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.975 6.533 -5.724 1.00 0.00 C ATOM 0 H LEU A 79 -2.835 6.075 -6.839 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.180 7.757 -7.207 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.338 5.936 -5.329 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.824 7.411 -4.535 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.080 6.873 -3.793 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.285 8.940 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.571 9.270 -4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.132 9.165 -5.809 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.990 6.726 -5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.865 6.897 -6.746 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.780 5.461 -5.698 1.00 0.00 H new ATOM 176 N ILE A 80 -2.353 9.194 -6.405 1.00 0.00 N ATOM 177 CA ILE A 80 -1.755 10.549 -6.198 1.00 0.00 C ATOM 178 C ILE A 80 -1.721 11.323 -7.515 1.00 0.00 C ATOM 179 O ILE A 80 -1.745 12.535 -7.526 1.00 0.00 O ATOM 180 CB ILE A 80 -0.340 10.414 -5.592 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.739 10.216 -6.695 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.336 9.212 -4.648 1.00 0.00 C ATOM 183 CD1 ILE A 80 1.325 11.571 -7.129 1.00 0.00 C ATOM 0 H ILE A 80 -1.684 8.428 -6.489 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.374 11.110 -5.498 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.096 11.331 -5.055 1.00 0.00 H new ATOM 0 HG12 ILE A 80 1.535 9.572 -6.321 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.299 9.712 -7.555 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.655 9.098 -4.208 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -1.068 9.369 -3.856 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -0.592 8.311 -5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 80 2.078 11.411 -7.901 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.529 12.202 -7.524 1.00 0.00 H new ATOM 0 HD13 ILE A 80 1.784 12.061 -6.270 1.00 0.00 H new ATOM 195 N GLN A 81 -1.659 10.638 -8.623 1.00 0.00 N ATOM 196 CA GLN A 81 -1.628 11.352 -9.935 1.00 0.00 C ATOM 197 C GLN A 81 -3.052 11.437 -10.485 1.00 0.00 C ATOM 198 O GLN A 81 -3.319 12.134 -11.444 1.00 0.00 O ATOM 199 CB GLN A 81 -0.739 10.580 -10.915 1.00 0.00 C ATOM 200 CG GLN A 81 -1.371 9.212 -11.241 1.00 0.00 C ATOM 201 CD GLN A 81 -0.271 8.189 -11.530 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.030 7.904 -12.672 1.00 0.00 O ATOM 203 NE2 GLN A 81 0.343 7.624 -10.529 1.00 0.00 N ATOM 0 H GLN A 81 -1.628 9.620 -8.679 1.00 0.00 H new ATOM 0 HA GLN A 81 -1.225 12.356 -9.803 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.609 11.156 -11.831 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.252 10.438 -10.484 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -1.983 8.875 -10.404 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -2.032 9.303 -12.103 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.087 7.866 -9.572 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.079 6.940 -10.703 1.00 0.00 H new ATOM 212 N GLN A 82 -3.971 10.724 -9.885 1.00 0.00 N ATOM 213 CA GLN A 82 -5.387 10.754 -10.372 1.00 0.00 C ATOM 214 C GLN A 82 -6.203 11.769 -9.573 1.00 0.00 C ATOM 215 O GLN A 82 -6.690 12.750 -10.101 1.00 0.00 O ATOM 216 CB GLN A 82 -6.017 9.371 -10.181 1.00 0.00 C ATOM 217 CG GLN A 82 -5.514 8.421 -11.265 1.00 0.00 C ATOM 218 CD GLN A 82 -5.785 6.972 -10.853 1.00 0.00 C ATOM 219 OE1 GLN A 82 -6.453 6.729 -9.756 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -5.385 6.051 -11.536 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.804 10.122 -9.079 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.387 11.034 -11.425 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.765 8.979 -9.195 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -7.103 9.447 -10.226 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.011 8.638 -12.211 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -4.446 8.570 -11.424 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -4.864 6.240 -12.392 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -5.570 5.089 -11.254 1.00 0.00 H new ATOM 229 N ALA A 83 -6.386 11.513 -8.310 1.00 0.00 N ATOM 230 CA ALA A 83 -7.205 12.425 -7.469 1.00 0.00 C ATOM 231 C ALA A 83 -6.852 13.892 -7.744 1.00 0.00 C ATOM 232 O ALA A 83 -7.588 14.786 -7.378 1.00 0.00 O ATOM 233 CB ALA A 83 -6.961 12.103 -5.993 1.00 0.00 C ATOM 0 H ALA A 83 -6.000 10.705 -7.821 1.00 0.00 H new ATOM 0 HA ALA A 83 -8.257 12.277 -7.714 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -7.559 12.769 -5.372 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -7.244 11.069 -5.794 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -5.905 12.241 -5.760 1.00 0.00 H new ATOM 239 N ILE A 84 -5.732 14.149 -8.376 1.00 0.00 N ATOM 240 CA ILE A 84 -5.326 15.564 -8.668 1.00 0.00 C ATOM 241 C ILE A 84 -4.967 15.685 -10.156 1.00 0.00 C ATOM 242 O ILE A 84 -4.125 16.472 -10.541 1.00 0.00 O ATOM 243 CB ILE A 84 -4.107 15.944 -7.794 1.00 0.00 C ATOM 244 CG1 ILE A 84 -3.228 14.698 -7.558 1.00 0.00 C ATOM 245 CG2 ILE A 84 -4.568 16.529 -6.453 1.00 0.00 C ATOM 246 CD1 ILE A 84 -3.860 13.707 -6.550 1.00 0.00 C ATOM 0 H ILE A 84 -5.078 13.438 -8.704 1.00 0.00 H new ATOM 0 HA ILE A 84 -6.149 16.241 -8.438 1.00 0.00 H new ATOM 0 HB ILE A 84 -3.522 16.702 -8.315 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -3.063 14.189 -8.508 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -2.251 15.011 -7.190 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -3.697 16.790 -5.852 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -5.167 17.422 -6.632 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -5.168 15.791 -5.921 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -3.200 12.849 -6.421 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -4.000 14.204 -5.590 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -4.825 13.369 -6.928 1.00 0.00 H new ATOM 258 N ASP A 85 -5.607 14.917 -10.996 1.00 0.00 N ATOM 259 CA ASP A 85 -5.308 14.996 -12.455 1.00 0.00 C ATOM 260 C ASP A 85 -3.832 14.631 -12.690 1.00 0.00 C ATOM 261 O ASP A 85 -3.000 14.844 -11.832 1.00 0.00 O ATOM 262 CB ASP A 85 -5.581 16.427 -12.942 1.00 0.00 C ATOM 263 CG ASP A 85 -6.807 16.985 -12.217 1.00 0.00 C ATOM 264 OD1 ASP A 85 -6.641 17.917 -11.448 1.00 0.00 O ATOM 265 OD2 ASP A 85 -7.890 16.471 -12.443 1.00 0.00 O ATOM 0 H ASP A 85 -6.323 14.239 -10.736 1.00 0.00 H new ATOM 0 HA ASP A 85 -5.939 14.300 -13.007 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -4.714 17.059 -12.752 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -5.749 16.431 -14.019 1.00 0.00 H new ATOM 270 N PRO A 86 -3.499 14.083 -13.839 1.00 0.00 N ATOM 271 CA PRO A 86 -2.091 13.695 -14.156 1.00 0.00 C ATOM 272 C PRO A 86 -1.205 14.911 -14.462 1.00 0.00 C ATOM 273 O PRO A 86 -0.001 14.870 -14.295 1.00 0.00 O ATOM 274 CB PRO A 86 -2.240 12.800 -15.394 1.00 0.00 C ATOM 275 CG PRO A 86 -3.469 13.308 -16.076 1.00 0.00 C ATOM 276 CD PRO A 86 -4.409 13.771 -14.959 1.00 0.00 C ATOM 0 HA PRO A 86 -1.602 13.200 -13.317 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -1.367 12.872 -16.043 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -2.345 11.751 -15.116 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -3.230 14.130 -16.751 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -3.933 12.526 -16.678 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -4.987 14.645 -15.260 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -5.123 12.993 -14.689 1.00 0.00 H new ATOM 284 N LYS A 87 -1.788 15.991 -14.908 1.00 0.00 N ATOM 285 CA LYS A 87 -0.971 17.199 -15.221 1.00 0.00 C ATOM 286 C LYS A 87 -0.034 17.496 -14.047 1.00 0.00 C ATOM 287 O LYS A 87 0.999 18.116 -14.206 1.00 0.00 O ATOM 288 CB LYS A 87 -1.898 18.398 -15.463 1.00 0.00 C ATOM 289 CG LYS A 87 -3.057 18.371 -14.454 1.00 0.00 C ATOM 290 CD LYS A 87 -3.693 19.772 -14.336 1.00 0.00 C ATOM 291 CE LYS A 87 -2.927 20.620 -13.312 1.00 0.00 C ATOM 292 NZ LYS A 87 -3.632 21.919 -13.119 1.00 0.00 N ATOM 0 H LYS A 87 -2.790 16.089 -15.069 1.00 0.00 H new ATOM 0 HA LYS A 87 -0.379 17.018 -16.118 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.338 19.328 -15.363 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -2.288 18.368 -16.480 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.808 17.648 -14.771 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -2.693 18.045 -13.479 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -3.683 20.266 -15.307 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -4.737 19.681 -14.035 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -2.856 20.088 -12.363 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -1.908 20.794 -13.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -3.114 22.495 -12.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -3.678 22.427 -14.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -4.596 21.742 -12.772 1.00 0.00 H new ATOM 306 N ASN A 88 -0.387 17.059 -12.868 1.00 0.00 N ATOM 307 CA ASN A 88 0.486 17.319 -11.689 1.00 0.00 C ATOM 308 C ASN A 88 1.763 16.478 -11.808 1.00 0.00 C ATOM 309 O ASN A 88 2.861 16.969 -11.636 1.00 0.00 O ATOM 310 CB ASN A 88 -0.273 16.966 -10.396 1.00 0.00 C ATOM 311 CG ASN A 88 -0.261 15.450 -10.151 1.00 0.00 C ATOM 312 OD1 ASN A 88 -0.716 14.644 -11.071 1.00 0.00 O flip ATOM 313 ND2 ASN A 88 0.169 14.997 -9.108 1.00 0.00 N flip ATOM 0 H ASN A 88 -1.240 16.535 -12.671 1.00 0.00 H new ATOM 0 HA ASN A 88 0.759 18.374 -11.656 1.00 0.00 H new ATOM 0 HB2 ASN A 88 0.184 17.479 -9.550 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -1.302 17.319 -10.465 1.00 0.00 H new ATOM 0 HD21 ASN A 88 0.525 15.625 -8.388 1.00 0.00 H new ATOM 0 HD22 ASN A 88 0.174 13.989 -8.953 1.00 0.00 H new ATOM 320 N LEU A 89 1.623 15.214 -12.104 1.00 0.00 N ATOM 321 CA LEU A 89 2.823 14.343 -12.239 1.00 0.00 C ATOM 322 C LEU A 89 3.662 14.825 -13.426 1.00 0.00 C ATOM 323 O LEU A 89 4.851 14.582 -13.498 1.00 0.00 O ATOM 324 CB LEU A 89 2.371 12.893 -12.479 1.00 0.00 C ATOM 325 CG LEU A 89 3.530 11.917 -12.179 1.00 0.00 C ATOM 326 CD1 LEU A 89 3.575 11.587 -10.682 1.00 0.00 C ATOM 327 CD2 LEU A 89 3.323 10.615 -12.964 1.00 0.00 C ATOM 0 H LEU A 89 0.729 14.748 -12.258 1.00 0.00 H new ATOM 0 HA LEU A 89 3.421 14.390 -11.329 1.00 0.00 H new ATOM 0 HB2 LEU A 89 1.516 12.661 -11.843 1.00 0.00 H new ATOM 0 HB3 LEU A 89 2.042 12.773 -13.511 1.00 0.00 H new ATOM 0 HG LEU A 89 4.467 12.390 -12.475 1.00 0.00 H new ATOM 0 HD11 LEU A 89 4.397 10.898 -10.486 1.00 0.00 H new ATOM 0 HD12 LEU A 89 3.726 12.504 -10.112 1.00 0.00 H new ATOM 0 HD13 LEU A 89 2.634 11.124 -10.383 1.00 0.00 H new ATOM 0 HD21 LEU A 89 4.142 9.928 -12.751 1.00 0.00 H new ATOM 0 HD22 LEU A 89 2.379 10.158 -12.668 1.00 0.00 H new ATOM 0 HD23 LEU A 89 3.301 10.833 -14.032 1.00 0.00 H new ATOM 339 N SER A 90 3.051 15.506 -14.358 1.00 0.00 N ATOM 340 CA SER A 90 3.806 16.001 -15.539 1.00 0.00 C ATOM 341 C SER A 90 4.573 17.271 -15.168 1.00 0.00 C ATOM 342 O SER A 90 5.742 17.412 -15.470 1.00 0.00 O ATOM 343 CB SER A 90 2.830 16.310 -16.674 1.00 0.00 C ATOM 344 OG SER A 90 2.162 15.116 -17.057 1.00 0.00 O ATOM 0 H SER A 90 2.058 15.740 -14.350 1.00 0.00 H new ATOM 0 HA SER A 90 4.512 15.235 -15.861 1.00 0.00 H new ATOM 0 HB2 SER A 90 2.106 17.058 -16.353 1.00 0.00 H new ATOM 0 HB3 SER A 90 3.366 16.730 -17.525 1.00 0.00 H new ATOM 0 HG SER A 90 1.534 15.311 -17.784 1.00 0.00 H new ATOM 350 N ARG A 91 3.925 18.203 -14.522 1.00 0.00 N ATOM 351 CA ARG A 91 4.620 19.467 -14.143 1.00 0.00 C ATOM 352 C ARG A 91 5.546 19.211 -12.951 1.00 0.00 C ATOM 353 O ARG A 91 6.715 19.540 -12.988 1.00 0.00 O ATOM 354 CB ARG A 91 3.582 20.528 -13.765 1.00 0.00 C ATOM 355 CG ARG A 91 2.928 21.086 -15.033 1.00 0.00 C ATOM 356 CD ARG A 91 1.911 22.169 -14.656 1.00 0.00 C ATOM 357 NE ARG A 91 1.640 23.030 -15.845 1.00 0.00 N ATOM 358 CZ ARG A 91 0.777 22.648 -16.748 1.00 0.00 C ATOM 359 NH1 ARG A 91 0.543 23.402 -17.787 1.00 0.00 N ATOM 360 NH2 ARG A 91 0.146 21.513 -16.612 1.00 0.00 N ATOM 0 H ARG A 91 2.946 18.144 -14.241 1.00 0.00 H new ATOM 0 HA ARG A 91 5.211 19.820 -14.988 1.00 0.00 H new ATOM 0 HB2 ARG A 91 2.823 20.093 -13.114 1.00 0.00 H new ATOM 0 HB3 ARG A 91 4.058 21.333 -13.205 1.00 0.00 H new ATOM 0 HG2 ARG A 91 3.689 21.502 -15.693 1.00 0.00 H new ATOM 0 HG3 ARG A 91 2.434 20.284 -15.582 1.00 0.00 H new ATOM 0 HD2 ARG A 91 0.986 21.709 -14.308 1.00 0.00 H new ATOM 0 HD3 ARG A 91 2.295 22.774 -13.835 1.00 0.00 H new ATOM 0 HE ARG A 91 2.130 23.918 -15.952 1.00 0.00 H new ATOM 0 HH11 ARG A 91 1.034 24.290 -17.894 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -0.131 23.104 -18.492 1.00 0.00 H new ATOM 0 HH21 ARG A 91 0.327 20.923 -15.800 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -0.528 21.216 -17.318 1.00 0.00 H new ATOM 374 N LEU A 92 5.038 18.629 -11.892 1.00 0.00 N ATOM 375 CA LEU A 92 5.902 18.356 -10.701 1.00 0.00 C ATOM 376 C LEU A 92 7.221 17.742 -11.172 1.00 0.00 C ATOM 377 O LEU A 92 8.216 17.764 -10.477 1.00 0.00 O ATOM 378 CB LEU A 92 5.190 17.383 -9.756 1.00 0.00 C ATOM 379 CG LEU A 92 3.918 18.035 -9.186 1.00 0.00 C ATOM 380 CD1 LEU A 92 3.003 16.949 -8.611 1.00 0.00 C ATOM 381 CD2 LEU A 92 4.276 19.033 -8.072 1.00 0.00 C ATOM 0 H LEU A 92 4.066 18.332 -11.801 1.00 0.00 H new ATOM 0 HA LEU A 92 6.098 19.288 -10.170 1.00 0.00 H new ATOM 0 HB2 LEU A 92 4.931 16.469 -10.290 1.00 0.00 H new ATOM 0 HB3 LEU A 92 5.858 17.099 -8.943 1.00 0.00 H new ATOM 0 HG LEU A 92 3.409 18.568 -9.989 1.00 0.00 H new ATOM 0 HD11 LEU A 92 2.101 17.409 -8.207 1.00 0.00 H new ATOM 0 HD12 LEU A 92 2.730 16.248 -9.400 1.00 0.00 H new ATOM 0 HD13 LEU A 92 3.526 16.416 -7.817 1.00 0.00 H new ATOM 0 HD21 LEU A 92 3.364 19.484 -7.681 1.00 0.00 H new ATOM 0 HD22 LEU A 92 4.796 18.511 -7.269 1.00 0.00 H new ATOM 0 HD23 LEU A 92 4.922 19.812 -8.476 1.00 0.00 H new ATOM 393 N PHE A 93 7.226 17.211 -12.367 1.00 0.00 N ATOM 394 CA PHE A 93 8.465 16.602 -12.939 1.00 0.00 C ATOM 395 C PHE A 93 8.944 17.495 -14.095 1.00 0.00 C ATOM 396 O PHE A 93 8.465 17.364 -15.202 1.00 0.00 O ATOM 397 CB PHE A 93 8.130 15.208 -13.485 1.00 0.00 C ATOM 398 CG PHE A 93 8.053 14.218 -12.342 1.00 0.00 C ATOM 399 CD1 PHE A 93 9.068 13.269 -12.165 1.00 0.00 C ATOM 400 CD2 PHE A 93 6.966 14.253 -11.459 1.00 0.00 C ATOM 401 CE1 PHE A 93 8.996 12.355 -11.107 1.00 0.00 C ATOM 402 CE2 PHE A 93 6.895 13.339 -10.401 1.00 0.00 C ATOM 403 CZ PHE A 93 7.910 12.390 -10.225 1.00 0.00 C ATOM 0 H PHE A 93 6.412 17.173 -12.980 1.00 0.00 H new ATOM 0 HA PHE A 93 9.239 16.518 -12.176 1.00 0.00 H new ATOM 0 HB2 PHE A 93 7.181 15.235 -14.020 1.00 0.00 H new ATOM 0 HB3 PHE A 93 8.891 14.894 -14.200 1.00 0.00 H new ATOM 0 HD1 PHE A 93 9.907 13.242 -12.845 1.00 0.00 H new ATOM 0 HD2 PHE A 93 6.183 14.985 -11.594 1.00 0.00 H new ATOM 0 HE1 PHE A 93 9.778 11.623 -10.971 1.00 0.00 H new ATOM 0 HE2 PHE A 93 6.057 13.366 -9.720 1.00 0.00 H new ATOM 0 HZ PHE A 93 7.855 11.685 -9.409 1.00 0.00 H new ATOM 413 N PRO A 94 9.864 18.408 -13.852 1.00 0.00 N ATOM 414 CA PRO A 94 10.376 19.332 -14.911 1.00 0.00 C ATOM 415 C PRO A 94 10.625 18.619 -16.246 1.00 0.00 C ATOM 416 O PRO A 94 10.828 19.245 -17.267 1.00 0.00 O ATOM 417 CB PRO A 94 11.684 19.852 -14.314 1.00 0.00 C ATOM 418 CG PRO A 94 11.435 19.871 -12.842 1.00 0.00 C ATOM 419 CD PRO A 94 10.526 18.668 -12.555 1.00 0.00 C ATOM 0 HA PRO A 94 9.661 20.118 -15.153 1.00 0.00 H new ATOM 0 HB2 PRO A 94 12.523 19.203 -14.567 1.00 0.00 H new ATOM 0 HB3 PRO A 94 11.925 20.846 -14.690 1.00 0.00 H new ATOM 0 HG2 PRO A 94 12.370 19.796 -12.286 1.00 0.00 H new ATOM 0 HG3 PRO A 94 10.958 20.803 -12.538 1.00 0.00 H new ATOM 0 HD2 PRO A 94 11.100 17.804 -12.219 1.00 0.00 H new ATOM 0 HD3 PRO A 94 9.800 18.893 -11.773 1.00 0.00 H new ATOM 427 N GLY A 95 10.620 17.318 -16.242 1.00 0.00 N ATOM 428 CA GLY A 95 10.868 16.558 -17.499 1.00 0.00 C ATOM 429 C GLY A 95 9.867 16.956 -18.592 1.00 0.00 C ATOM 430 O GLY A 95 10.095 16.707 -19.759 1.00 0.00 O ATOM 0 H GLY A 95 10.454 16.743 -15.416 1.00 0.00 H new ATOM 0 HA2 GLY A 95 11.884 16.745 -17.846 1.00 0.00 H new ATOM 0 HA3 GLY A 95 10.790 15.489 -17.302 1.00 0.00 H new ATOM 434 N TRP A 96 8.758 17.556 -18.246 1.00 0.00 N ATOM 435 CA TRP A 96 7.775 17.933 -19.306 1.00 0.00 C ATOM 436 C TRP A 96 8.377 18.999 -20.226 1.00 0.00 C ATOM 437 O TRP A 96 7.928 19.194 -21.339 1.00 0.00 O ATOM 438 CB TRP A 96 6.488 18.464 -18.666 1.00 0.00 C ATOM 439 CG TRP A 96 6.732 19.807 -18.056 1.00 0.00 C ATOM 440 CD1 TRP A 96 7.537 20.041 -17.000 1.00 0.00 C ATOM 441 CD2 TRP A 96 6.180 21.099 -18.444 1.00 0.00 C ATOM 442 NE1 TRP A 96 7.519 21.393 -16.712 1.00 0.00 N ATOM 443 CE2 TRP A 96 6.696 22.087 -17.575 1.00 0.00 C ATOM 444 CE3 TRP A 96 5.290 21.504 -19.456 1.00 0.00 C ATOM 445 CZ2 TRP A 96 6.345 23.429 -17.702 1.00 0.00 C ATOM 446 CZ3 TRP A 96 4.934 22.856 -19.587 1.00 0.00 C ATOM 447 CH2 TRP A 96 5.460 23.817 -18.712 1.00 0.00 C ATOM 0 H TRP A 96 8.492 17.798 -17.291 1.00 0.00 H new ATOM 0 HA TRP A 96 7.538 17.047 -19.896 1.00 0.00 H new ATOM 0 HB2 TRP A 96 5.702 18.535 -19.418 1.00 0.00 H new ATOM 0 HB3 TRP A 96 6.138 17.768 -17.904 1.00 0.00 H new ATOM 0 HD1 TRP A 96 8.104 19.293 -16.466 1.00 0.00 H new ATOM 0 HE1 TRP A 96 8.049 21.824 -15.955 1.00 0.00 H new ATOM 0 HE3 TRP A 96 4.879 20.772 -20.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 6.754 24.164 -17.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 4.251 23.158 -20.367 1.00 0.00 H new ATOM 0 HH2 TRP A 96 5.182 24.855 -18.818 1.00 0.00 H new ATOM 458 N LYS A 97 9.383 19.693 -19.774 1.00 0.00 N ATOM 459 CA LYS A 97 9.997 20.745 -20.626 1.00 0.00 C ATOM 460 C LYS A 97 10.613 20.108 -21.869 1.00 0.00 C ATOM 461 O LYS A 97 10.996 20.786 -22.801 1.00 0.00 O ATOM 462 CB LYS A 97 11.079 21.483 -19.828 1.00 0.00 C ATOM 463 CG LYS A 97 12.329 20.604 -19.644 1.00 0.00 C ATOM 464 CD LYS A 97 13.325 21.297 -18.689 1.00 0.00 C ATOM 465 CE LYS A 97 12.990 20.963 -17.231 1.00 0.00 C ATOM 466 NZ LYS A 97 13.940 21.673 -16.329 1.00 0.00 N ATOM 0 H LYS A 97 9.805 19.577 -18.853 1.00 0.00 H new ATOM 0 HA LYS A 97 9.229 21.455 -20.934 1.00 0.00 H new ATOM 0 HB2 LYS A 97 11.351 22.404 -20.344 1.00 0.00 H new ATOM 0 HB3 LYS A 97 10.685 21.768 -18.853 1.00 0.00 H new ATOM 0 HG2 LYS A 97 12.044 19.631 -19.243 1.00 0.00 H new ATOM 0 HG3 LYS A 97 12.803 20.424 -20.609 1.00 0.00 H new ATOM 0 HD2 LYS A 97 14.341 20.976 -18.918 1.00 0.00 H new ATOM 0 HD3 LYS A 97 13.291 22.376 -18.838 1.00 0.00 H new ATOM 0 HE2 LYS A 97 11.966 21.260 -17.005 1.00 0.00 H new ATOM 0 HE3 LYS A 97 13.053 19.887 -17.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 13.936 21.218 -15.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 14.898 21.630 -16.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 13.650 22.667 -16.232 1.00 0.00 H new ATOM 480 N ALA A 98 10.718 18.807 -21.877 1.00 0.00 N ATOM 481 CA ALA A 98 11.317 18.089 -23.037 1.00 0.00 C ATOM 482 C ALA A 98 10.258 17.201 -23.677 1.00 0.00 C ATOM 483 O ALA A 98 10.371 16.802 -24.819 1.00 0.00 O ATOM 484 CB ALA A 98 12.467 17.214 -22.542 1.00 0.00 C ATOM 0 H ALA A 98 10.409 18.202 -21.116 1.00 0.00 H new ATOM 0 HA ALA A 98 11.685 18.810 -23.767 1.00 0.00 H new ATOM 0 HB1 ALA A 98 12.911 16.685 -23.385 1.00 0.00 H new ATOM 0 HB2 ALA A 98 13.223 17.840 -22.068 1.00 0.00 H new ATOM 0 HB3 ALA A 98 12.089 16.491 -21.819 1.00 0.00 H new ATOM 490 N TRP A 99 9.238 16.873 -22.941 1.00 0.00 N ATOM 491 CA TRP A 99 8.183 15.992 -23.495 1.00 0.00 C ATOM 492 C TRP A 99 7.382 16.758 -24.550 1.00 0.00 C ATOM 493 O TRP A 99 6.659 16.179 -25.337 1.00 0.00 O ATOM 494 CB TRP A 99 7.247 15.532 -22.374 1.00 0.00 C ATOM 495 CG TRP A 99 8.031 14.907 -21.254 1.00 0.00 C ATOM 496 CD1 TRP A 99 9.370 14.672 -21.250 1.00 0.00 C ATOM 497 CD2 TRP A 99 7.535 14.434 -19.968 1.00 0.00 C ATOM 498 NE1 TRP A 99 9.717 14.093 -20.045 1.00 0.00 N ATOM 499 CE2 TRP A 99 8.623 13.924 -19.223 1.00 0.00 C ATOM 500 CE3 TRP A 99 6.257 14.400 -19.382 1.00 0.00 C ATOM 501 CZ2 TRP A 99 8.452 13.399 -17.943 1.00 0.00 C ATOM 502 CZ3 TRP A 99 6.081 13.872 -18.093 1.00 0.00 C ATOM 503 CH2 TRP A 99 7.176 13.372 -17.375 1.00 0.00 C ATOM 0 H TRP A 99 9.090 17.178 -21.979 1.00 0.00 H new ATOM 0 HA TRP A 99 8.648 15.119 -23.953 1.00 0.00 H new ATOM 0 HB2 TRP A 99 6.677 16.381 -21.997 1.00 0.00 H new ATOM 0 HB3 TRP A 99 6.527 14.814 -22.766 1.00 0.00 H new ATOM 0 HD1 TRP A 99 10.051 14.901 -22.057 1.00 0.00 H new ATOM 0 HE1 TRP A 99 10.668 13.823 -19.794 1.00 0.00 H new ATOM 0 HE3 TRP A 99 5.406 14.782 -19.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 9.300 13.016 -17.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 5.095 13.851 -17.652 1.00 0.00 H new ATOM 0 HH2 TRP A 99 7.033 12.967 -16.384 1.00 0.00 H new ATOM 514 N VAL A 100 7.507 18.056 -24.574 1.00 0.00 N ATOM 515 CA VAL A 100 6.759 18.860 -25.574 1.00 0.00 C ATOM 516 C VAL A 100 7.074 18.347 -26.981 1.00 0.00 C ATOM 517 O VAL A 100 6.510 18.879 -27.924 1.00 0.00 O ATOM 518 CB VAL A 100 7.181 20.324 -25.455 1.00 0.00 C ATOM 519 CG1 VAL A 100 6.555 20.938 -24.201 1.00 0.00 C ATOM 520 CG2 VAL A 100 8.707 20.412 -25.361 1.00 0.00 C ATOM 521 OXT VAL A 100 7.873 17.432 -27.092 1.00 0.00 O ATOM 0 H VAL A 100 8.098 18.594 -23.940 1.00 0.00 H new ATOM 0 HA VAL A 100 5.688 18.772 -25.391 1.00 0.00 H new ATOM 0 HB VAL A 100 6.840 20.871 -26.334 1.00 0.00 H new ATOM 0 HG11 VAL A 100 6.857 21.982 -24.118 1.00 0.00 H new ATOM 0 HG12 VAL A 100 5.469 20.879 -24.270 1.00 0.00 H new ATOM 0 HG13 VAL A 100 6.893 20.391 -23.321 1.00 0.00 H new ATOM 0 HG21 VAL A 100 9.007 21.457 -25.276 1.00 0.00 H new ATOM 0 HG22 VAL A 100 9.050 19.864 -24.483 1.00 0.00 H new ATOM 0 HG23 VAL A 100 9.152 19.978 -26.256 1.00 0.00 H new TER 531 VAL A 100