USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=6 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 Single : A 68 THR OG1 : rot 33:sc= 0.00421 USER MOD Single : A 71 SER OG : rot 180:sc= -0.843 USER MOD Single : A 75 GLN : amide:sc= -2.22! C(o=-2.2!,f=-1.8!) USER MOD Single : A 77 ASN :FLIP amide:sc= -6.62! C(o=-14!,f=-6.6!) USER MOD Single : A 81 GLN :FLIP amide:sc= -2.27 F(o=-2.9!,f=-2.3) USER MOD Single : A 82 GLN : amide:sc= -11.4! C(o=-11!,f=-11!) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN :FLIP amide:sc= -3.22! C(o=-7.4!,f=-3.2!) USER MOD Single : A 90 SER OG : rot 76:sc= 1.13 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 5.018 -9.613 1.189 1.00 0.00 N ATOM 2 CA THR A 68 4.353 -9.535 -0.142 1.00 0.00 C ATOM 3 C THR A 68 2.902 -9.103 0.036 1.00 0.00 C ATOM 4 O THR A 68 2.217 -9.524 0.945 1.00 0.00 O ATOM 5 CB THR A 68 4.381 -10.902 -0.839 1.00 0.00 C ATOM 6 OG1 THR A 68 5.713 -11.205 -1.229 1.00 0.00 O ATOM 7 CG2 THR A 68 3.476 -10.863 -2.082 1.00 0.00 C ATOM 0 HA THR A 68 4.889 -8.809 -0.754 1.00 0.00 H new ATOM 0 HB THR A 68 4.020 -11.669 -0.153 1.00 0.00 H new ATOM 0 HG1 THR A 68 6.339 -10.824 -0.578 1.00 0.00 H new ATOM 0 HG21 THR A 68 3.496 -11.834 -2.577 1.00 0.00 H new ATOM 0 HG22 THR A 68 2.455 -10.630 -1.781 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.835 -10.098 -2.770 1.00 0.00 H new ATOM 15 N VAL A 69 2.430 -8.280 -0.855 1.00 0.00 N ATOM 16 CA VAL A 69 1.024 -7.816 -0.798 1.00 0.00 C ATOM 17 C VAL A 69 0.534 -7.604 -2.231 1.00 0.00 C ATOM 18 O VAL A 69 1.305 -7.625 -3.171 1.00 0.00 O ATOM 19 CB VAL A 69 0.943 -6.503 -0.008 1.00 0.00 C ATOM 20 CG1 VAL A 69 1.648 -6.678 1.339 1.00 0.00 C ATOM 21 CG2 VAL A 69 1.624 -5.374 -0.793 1.00 0.00 C ATOM 0 H VAL A 69 2.972 -7.904 -1.633 1.00 0.00 H new ATOM 0 HA VAL A 69 0.399 -8.556 -0.298 1.00 0.00 H new ATOM 0 HB VAL A 69 -0.104 -6.247 0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 69 1.592 -5.747 1.903 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.162 -7.474 1.904 1.00 0.00 H new ATOM 0 HG13 VAL A 69 2.693 -6.939 1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 69 1.561 -4.446 -0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 69 2.671 -5.627 -0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 69 1.124 -5.245 -1.753 1.00 0.00 H new ATOM 31 N LEU A 70 -0.738 -7.406 -2.406 1.00 0.00 N ATOM 32 CA LEU A 70 -1.294 -7.195 -3.779 1.00 0.00 C ATOM 33 C LEU A 70 -0.614 -5.996 -4.461 1.00 0.00 C ATOM 34 O LEU A 70 -1.051 -5.538 -5.497 1.00 0.00 O ATOM 35 CB LEU A 70 -2.793 -6.912 -3.673 1.00 0.00 C ATOM 36 CG LEU A 70 -3.455 -7.932 -2.742 1.00 0.00 C ATOM 37 CD1 LEU A 70 -4.970 -7.717 -2.754 1.00 0.00 C ATOM 38 CD2 LEU A 70 -3.136 -9.356 -3.219 1.00 0.00 C ATOM 0 H LEU A 70 -1.427 -7.380 -1.655 1.00 0.00 H new ATOM 0 HA LEU A 70 -1.113 -8.092 -4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -2.955 -5.903 -3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -3.251 -6.959 -4.661 1.00 0.00 H new ATOM 0 HG LEU A 70 -3.073 -7.800 -1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -5.446 -8.441 -2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -5.197 -6.708 -2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -5.348 -7.849 -3.768 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -3.609 -10.077 -2.553 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -3.515 -9.494 -4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.057 -9.509 -3.211 1.00 0.00 H new ATOM 50 N SER A 71 0.444 -5.490 -3.891 1.00 0.00 N ATOM 51 CA SER A 71 1.158 -4.327 -4.493 1.00 0.00 C ATOM 52 C SER A 71 0.375 -3.049 -4.224 1.00 0.00 C ATOM 53 O SER A 71 -0.673 -2.804 -4.785 1.00 0.00 O ATOM 54 CB SER A 71 1.338 -4.546 -6.003 1.00 0.00 C ATOM 55 OG SER A 71 1.425 -5.940 -6.266 1.00 0.00 O ATOM 0 H SER A 71 0.850 -5.837 -3.022 1.00 0.00 H new ATOM 0 HA SER A 71 2.145 -4.234 -4.039 1.00 0.00 H new ATOM 0 HB2 SER A 71 0.499 -4.113 -6.548 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.239 -4.041 -6.351 1.00 0.00 H new ATOM 0 HG SER A 71 1.538 -6.085 -7.229 1.00 0.00 H new ATOM 61 N VAL A 72 0.898 -2.241 -3.350 1.00 0.00 N ATOM 62 CA VAL A 72 0.230 -0.965 -2.989 1.00 0.00 C ATOM 63 C VAL A 72 0.812 0.182 -3.823 1.00 0.00 C ATOM 64 O VAL A 72 0.090 0.988 -4.373 1.00 0.00 O ATOM 65 CB VAL A 72 0.476 -0.709 -1.504 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.049 -1.898 -0.698 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.979 -0.544 -1.245 1.00 0.00 C ATOM 0 H VAL A 72 1.777 -2.415 -2.862 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.840 -1.026 -3.189 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.041 0.202 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 72 0.123 -1.722 0.364 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.118 -2.016 -0.878 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.473 -2.804 -1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.147 -0.362 -0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.502 -1.452 -1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.357 0.299 -1.823 1.00 0.00 H new ATOM 77 N GLY A 73 2.109 0.264 -3.923 1.00 0.00 N ATOM 78 CA GLY A 73 2.730 1.363 -4.718 1.00 0.00 C ATOM 79 C GLY A 73 2.048 1.469 -6.083 1.00 0.00 C ATOM 80 O GLY A 73 2.250 2.417 -6.814 1.00 0.00 O ATOM 0 H GLY A 73 2.768 -0.382 -3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.638 2.308 -4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.795 1.172 -4.848 1.00 0.00 H new ATOM 84 N GLY A 74 1.248 0.501 -6.437 1.00 0.00 N ATOM 85 CA GLY A 74 0.562 0.545 -7.762 1.00 0.00 C ATOM 86 C GLY A 74 -0.722 1.376 -7.666 1.00 0.00 C ATOM 87 O GLY A 74 -0.849 2.413 -8.289 1.00 0.00 O ATOM 0 H GLY A 74 1.039 -0.319 -5.867 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.228 0.976 -8.510 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.325 -0.467 -8.091 1.00 0.00 H new ATOM 91 N GLN A 75 -1.679 0.932 -6.897 1.00 0.00 N ATOM 92 CA GLN A 75 -2.946 1.698 -6.782 1.00 0.00 C ATOM 93 C GLN A 75 -2.688 2.981 -6.002 1.00 0.00 C ATOM 94 O GLN A 75 -3.526 3.851 -5.923 1.00 0.00 O ATOM 95 CB GLN A 75 -3.999 0.856 -6.058 1.00 0.00 C ATOM 96 CG GLN A 75 -4.504 -0.253 -6.986 1.00 0.00 C ATOM 97 CD GLN A 75 -3.401 -1.294 -7.185 1.00 0.00 C ATOM 98 OE1 GLN A 75 -3.190 -2.143 -6.340 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.683 -1.266 -8.274 1.00 0.00 N ATOM 0 H GLN A 75 -1.636 0.075 -6.346 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.313 1.944 -7.778 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.572 0.421 -5.155 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.830 1.487 -5.745 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.390 -0.723 -6.559 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.799 0.169 -7.947 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.859 -0.554 -8.983 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.945 -1.956 -8.416 1.00 0.00 H new ATOM 108 N VAL A 76 -1.528 3.103 -5.417 1.00 0.00 N ATOM 109 CA VAL A 76 -1.208 4.330 -4.636 1.00 0.00 C ATOM 110 C VAL A 76 -0.493 5.327 -5.545 1.00 0.00 C ATOM 111 O VAL A 76 -1.005 6.391 -5.831 1.00 0.00 O ATOM 112 CB VAL A 76 -0.307 3.950 -3.460 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.009 5.195 -2.620 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.019 2.900 -2.590 1.00 0.00 C ATOM 0 H VAL A 76 -0.786 2.403 -5.447 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.122 4.785 -4.255 1.00 0.00 H new ATOM 0 HB VAL A 76 0.628 3.536 -3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.633 4.923 -1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.495 5.938 -3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.943 5.611 -2.242 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.378 2.628 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.954 3.314 -2.213 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.229 2.014 -3.189 1.00 0.00 H new ATOM 124 N ASN A 77 0.677 4.993 -6.024 1.00 0.00 N ATOM 125 CA ASN A 77 1.388 5.934 -6.932 1.00 0.00 C ATOM 126 C ASN A 77 0.429 6.323 -8.058 1.00 0.00 C ATOM 127 O ASN A 77 0.589 7.327 -8.724 1.00 0.00 O ATOM 128 CB ASN A 77 2.648 5.260 -7.497 1.00 0.00 C ATOM 129 CG ASN A 77 2.292 4.295 -8.634 1.00 0.00 C ATOM 130 OD1 ASN A 77 1.106 3.756 -8.670 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.103 4.032 -9.499 1.00 0.00 N flip ATOM 0 H ASN A 77 1.165 4.119 -5.827 1.00 0.00 H new ATOM 0 HA ASN A 77 1.700 6.828 -6.391 1.00 0.00 H new ATOM 0 HB2 ASN A 77 3.338 6.020 -7.863 1.00 0.00 H new ATOM 0 HB3 ASN A 77 3.162 4.718 -6.703 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.032 4.453 -9.472 1.00 0.00 H new ATOM 0 HD22 ASN A 77 2.855 3.390 -10.252 1.00 0.00 H new ATOM 138 N LEU A 78 -0.575 5.517 -8.265 1.00 0.00 N ATOM 139 CA LEU A 78 -1.573 5.811 -9.330 1.00 0.00 C ATOM 140 C LEU A 78 -2.641 6.761 -8.772 1.00 0.00 C ATOM 141 O LEU A 78 -2.740 7.905 -9.170 1.00 0.00 O ATOM 142 CB LEU A 78 -2.229 4.497 -9.780 1.00 0.00 C ATOM 143 CG LEU A 78 -3.194 4.742 -10.954 1.00 0.00 C ATOM 144 CD1 LEU A 78 -2.413 5.013 -12.249 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.069 3.498 -11.143 1.00 0.00 C ATOM 0 H LEU A 78 -0.748 4.661 -7.738 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.082 6.281 -10.182 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.460 3.785 -10.078 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.770 4.051 -8.946 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.812 5.612 -10.731 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.113 5.184 -13.067 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.786 5.895 -12.118 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.785 4.153 -12.482 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.757 3.660 -11.973 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.436 2.637 -11.359 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.637 3.311 -10.232 1.00 0.00 H new ATOM 157 N LEU A 79 -3.449 6.292 -7.860 1.00 0.00 N ATOM 158 CA LEU A 79 -4.523 7.155 -7.291 1.00 0.00 C ATOM 159 C LEU A 79 -3.967 8.532 -6.907 1.00 0.00 C ATOM 160 O LEU A 79 -4.718 9.446 -6.633 1.00 0.00 O ATOM 161 CB LEU A 79 -5.111 6.474 -6.046 1.00 0.00 C ATOM 162 CG LEU A 79 -6.495 7.070 -5.707 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.588 6.377 -6.530 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.793 6.865 -4.217 1.00 0.00 C ATOM 0 H LEU A 79 -3.411 5.345 -7.483 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.299 7.293 -8.044 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -5.203 5.402 -6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.436 6.603 -5.200 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.483 8.134 -5.943 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.558 6.807 -6.281 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -7.389 6.520 -7.592 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.594 5.311 -6.302 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.770 7.286 -3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.793 5.799 -3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.029 7.364 -3.621 1.00 0.00 H new ATOM 176 N ILE A 80 -2.665 8.702 -6.885 1.00 0.00 N ATOM 177 CA ILE A 80 -2.095 10.034 -6.510 1.00 0.00 C ATOM 178 C ILE A 80 -1.810 10.845 -7.779 1.00 0.00 C ATOM 179 O ILE A 80 -2.298 11.943 -7.925 1.00 0.00 O ATOM 180 CB ILE A 80 -0.822 9.849 -5.636 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.629 11.065 -4.717 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.436 9.676 -6.487 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.627 12.354 -5.543 1.00 0.00 C ATOM 0 H ILE A 80 -1.978 7.982 -7.109 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.817 10.590 -5.912 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.969 8.945 -5.046 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.427 11.100 -3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.310 10.972 -4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.301 9.550 -5.836 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.328 8.796 -7.121 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.577 10.558 -7.111 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.490 13.210 -4.882 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.187 12.321 -6.267 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.577 12.451 -6.069 1.00 0.00 H new ATOM 195 N GLN A 81 -1.045 10.332 -8.707 1.00 0.00 N ATOM 196 CA GLN A 81 -0.776 11.132 -9.941 1.00 0.00 C ATOM 197 C GLN A 81 -2.097 11.512 -10.620 1.00 0.00 C ATOM 198 O GLN A 81 -2.159 12.471 -11.365 1.00 0.00 O ATOM 199 CB GLN A 81 0.124 10.363 -10.923 1.00 0.00 C ATOM 200 CG GLN A 81 -0.354 8.918 -11.088 1.00 0.00 C ATOM 201 CD GLN A 81 -1.503 8.849 -12.085 1.00 0.00 C ATOM 202 OE1 GLN A 81 -2.636 8.347 -11.695 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 -1.371 9.254 -13.223 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.603 9.414 -8.668 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.250 12.040 -9.646 1.00 0.00 H new ATOM 0 HB2 GLN A 81 0.122 10.863 -11.891 1.00 0.00 H new ATOM 0 HB3 GLN A 81 1.152 10.371 -10.562 1.00 0.00 H new ATOM 0 HG2 GLN A 81 0.471 8.292 -11.430 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -0.676 8.523 -10.125 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -0.479 9.647 -13.524 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -2.152 9.201 -13.877 1.00 0.00 H new ATOM 212 N GLN A 82 -3.163 10.791 -10.362 1.00 0.00 N ATOM 213 CA GLN A 82 -4.476 11.152 -10.992 1.00 0.00 C ATOM 214 C GLN A 82 -5.258 12.056 -10.041 1.00 0.00 C ATOM 215 O GLN A 82 -5.759 13.094 -10.426 1.00 0.00 O ATOM 216 CB GLN A 82 -5.305 9.888 -11.275 1.00 0.00 C ATOM 217 CG GLN A 82 -5.500 9.061 -9.984 1.00 0.00 C ATOM 218 CD GLN A 82 -6.803 9.458 -9.271 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.255 8.763 -8.384 1.00 0.00 O ATOM 220 NE2 GLN A 82 -7.429 10.549 -9.622 1.00 0.00 N ATOM 0 H GLN A 82 -3.183 9.976 -9.749 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.283 11.668 -11.933 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.276 10.168 -11.683 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -4.805 9.281 -12.030 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -5.523 7.999 -10.228 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -4.653 9.217 -9.316 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.053 11.136 -10.367 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.294 10.814 -9.151 1.00 0.00 H new ATOM 229 N ALA A 83 -5.380 11.665 -8.803 1.00 0.00 N ATOM 230 CA ALA A 83 -6.141 12.495 -7.835 1.00 0.00 C ATOM 231 C ALA A 83 -5.421 13.822 -7.600 1.00 0.00 C ATOM 232 O ALA A 83 -5.916 14.871 -7.956 1.00 0.00 O ATOM 233 CB ALA A 83 -6.267 11.746 -6.508 1.00 0.00 C ATOM 0 H ALA A 83 -4.984 10.806 -8.422 1.00 0.00 H new ATOM 0 HA ALA A 83 -7.133 12.693 -8.242 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.826 12.356 -5.798 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.792 10.805 -6.670 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -5.273 11.543 -6.109 1.00 0.00 H new ATOM 239 N ILE A 84 -4.255 13.776 -7.005 1.00 0.00 N ATOM 240 CA ILE A 84 -3.484 15.006 -6.726 1.00 0.00 C ATOM 241 C ILE A 84 -4.231 15.873 -5.702 1.00 0.00 C ATOM 242 O ILE A 84 -3.642 16.368 -4.763 1.00 0.00 O ATOM 243 CB ILE A 84 -3.231 15.775 -8.020 1.00 0.00 C ATOM 244 CG1 ILE A 84 -2.802 14.778 -9.114 1.00 0.00 C ATOM 245 CG2 ILE A 84 -2.110 16.775 -7.763 1.00 0.00 C ATOM 246 CD1 ILE A 84 -2.174 15.523 -10.288 1.00 0.00 C ATOM 0 H ILE A 84 -3.804 12.914 -6.698 1.00 0.00 H new ATOM 0 HA ILE A 84 -2.517 14.735 -6.302 1.00 0.00 H new ATOM 0 HB ILE A 84 -4.130 16.299 -8.345 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -2.089 14.062 -8.705 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -3.666 14.208 -9.456 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.909 17.339 -8.674 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -2.409 17.461 -6.970 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.209 16.242 -7.460 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -1.875 14.808 -11.055 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -2.899 16.221 -10.706 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -1.298 16.073 -9.943 1.00 0.00 H new ATOM 258 N ASP A 85 -5.521 16.031 -5.862 1.00 0.00 N ATOM 259 CA ASP A 85 -6.329 16.837 -4.893 1.00 0.00 C ATOM 260 C ASP A 85 -7.702 17.170 -5.523 1.00 0.00 C ATOM 261 O ASP A 85 -8.719 16.787 -4.984 1.00 0.00 O ATOM 262 CB ASP A 85 -5.559 18.115 -4.466 1.00 0.00 C ATOM 263 CG ASP A 85 -6.525 19.243 -4.068 1.00 0.00 C ATOM 264 OD1 ASP A 85 -7.303 19.664 -4.907 1.00 0.00 O ATOM 265 OD2 ASP A 85 -6.465 19.666 -2.925 1.00 0.00 O ATOM 0 H ASP A 85 -6.056 15.631 -6.633 1.00 0.00 H new ATOM 0 HA ASP A 85 -6.501 16.255 -3.987 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -4.902 17.883 -3.628 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -4.923 18.450 -5.286 1.00 0.00 H new ATOM 270 N PRO A 86 -7.750 17.865 -6.643 1.00 0.00 N ATOM 271 CA PRO A 86 -9.036 18.218 -7.314 1.00 0.00 C ATOM 272 C PRO A 86 -10.126 17.149 -7.152 1.00 0.00 C ATOM 273 O PRO A 86 -11.303 17.442 -7.215 1.00 0.00 O ATOM 274 CB PRO A 86 -8.633 18.343 -8.784 1.00 0.00 C ATOM 275 CG PRO A 86 -7.209 18.819 -8.766 1.00 0.00 C ATOM 276 CD PRO A 86 -6.604 18.404 -7.406 1.00 0.00 C ATOM 0 HA PRO A 86 -9.475 19.118 -6.884 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -8.721 17.386 -9.299 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -9.277 19.048 -9.310 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -6.646 18.378 -9.588 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -7.164 19.901 -8.893 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -5.822 17.655 -7.531 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -6.152 19.255 -6.896 1.00 0.00 H new ATOM 284 N LYS A 87 -9.749 15.912 -6.957 1.00 0.00 N ATOM 285 CA LYS A 87 -10.772 14.836 -6.809 1.00 0.00 C ATOM 286 C LYS A 87 -11.865 15.291 -5.841 1.00 0.00 C ATOM 287 O LYS A 87 -12.976 14.799 -5.869 1.00 0.00 O ATOM 288 CB LYS A 87 -10.113 13.561 -6.266 1.00 0.00 C ATOM 289 CG LYS A 87 -9.289 13.882 -5.004 1.00 0.00 C ATOM 290 CD LYS A 87 -9.173 12.631 -4.126 1.00 0.00 C ATOM 291 CE LYS A 87 -8.084 12.842 -3.074 1.00 0.00 C ATOM 292 NZ LYS A 87 -7.909 11.592 -2.283 1.00 0.00 N ATOM 0 H LYS A 87 -8.779 15.602 -6.894 1.00 0.00 H new ATOM 0 HA LYS A 87 -11.212 14.630 -7.785 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -10.877 12.820 -6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -9.468 13.123 -7.028 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -8.296 14.232 -5.286 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -9.764 14.688 -4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -10.127 12.426 -3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -8.935 11.763 -4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -7.145 13.114 -3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -8.355 13.667 -2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -7.168 11.735 -1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -8.804 11.351 -1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -7.632 10.816 -2.917 1.00 0.00 H new ATOM 306 N ASN A 88 -11.558 16.226 -4.982 1.00 0.00 N ATOM 307 CA ASN A 88 -12.586 16.707 -4.005 1.00 0.00 C ATOM 308 C ASN A 88 -13.388 17.862 -4.619 1.00 0.00 C ATOM 309 O ASN A 88 -14.547 17.718 -4.947 1.00 0.00 O ATOM 310 CB ASN A 88 -11.891 17.174 -2.708 1.00 0.00 C ATOM 311 CG ASN A 88 -10.472 17.663 -3.018 1.00 0.00 C ATOM 312 OD1 ASN A 88 -10.296 18.858 -3.514 1.00 0.00 O flip ATOM 313 ND2 ASN A 88 -9.513 16.953 -2.791 1.00 0.00 N flip ATOM 0 H ASN A 88 -10.646 16.677 -4.912 1.00 0.00 H new ATOM 0 HA ASN A 88 -13.269 15.891 -3.769 1.00 0.00 H new ATOM 0 HB2 ASN A 88 -12.467 17.975 -2.246 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -11.853 16.354 -1.991 1.00 0.00 H new ATOM 0 HD21 ASN A 88 -9.650 16.019 -2.404 1.00 0.00 H new ATOM 0 HD22 ASN A 88 -8.571 17.290 -2.988 1.00 0.00 H new ATOM 320 N LEU A 89 -12.784 19.006 -4.778 1.00 0.00 N ATOM 321 CA LEU A 89 -13.523 20.161 -5.362 1.00 0.00 C ATOM 322 C LEU A 89 -14.267 19.710 -6.620 1.00 0.00 C ATOM 323 O LEU A 89 -15.149 20.387 -7.109 1.00 0.00 O ATOM 324 CB LEU A 89 -12.527 21.273 -5.718 1.00 0.00 C ATOM 325 CG LEU A 89 -13.269 22.612 -5.913 1.00 0.00 C ATOM 326 CD1 LEU A 89 -13.485 23.306 -4.561 1.00 0.00 C ATOM 327 CD2 LEU A 89 -12.437 23.536 -6.811 1.00 0.00 C ATOM 0 H LEU A 89 -11.812 19.192 -4.530 1.00 0.00 H new ATOM 0 HA LEU A 89 -14.244 20.539 -4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -11.784 21.373 -4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -11.989 21.011 -6.629 1.00 0.00 H new ATOM 0 HG LEU A 89 -14.235 22.407 -6.375 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -14.009 24.249 -4.716 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -14.079 22.662 -3.912 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -12.520 23.500 -4.093 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -12.963 24.481 -6.947 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -11.470 23.723 -6.344 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -12.286 23.062 -7.781 1.00 0.00 H new ATOM 339 N SER A 90 -13.909 18.572 -7.150 1.00 0.00 N ATOM 340 CA SER A 90 -14.575 18.066 -8.381 1.00 0.00 C ATOM 341 C SER A 90 -15.708 17.097 -8.024 1.00 0.00 C ATOM 342 O SER A 90 -16.869 17.368 -8.253 1.00 0.00 O ATOM 343 CB SER A 90 -13.545 17.334 -9.240 1.00 0.00 C ATOM 344 OG SER A 90 -12.390 18.149 -9.387 1.00 0.00 O ATOM 0 H SER A 90 -13.177 17.967 -6.778 1.00 0.00 H new ATOM 0 HA SER A 90 -14.994 18.911 -8.927 1.00 0.00 H new ATOM 0 HB2 SER A 90 -13.277 16.384 -8.777 1.00 0.00 H new ATOM 0 HB3 SER A 90 -13.968 17.103 -10.218 1.00 0.00 H new ATOM 0 HG SER A 90 -11.865 18.124 -8.560 1.00 0.00 H new ATOM 350 N ARG A 91 -15.373 15.954 -7.497 1.00 0.00 N ATOM 351 CA ARG A 91 -16.415 14.940 -7.161 1.00 0.00 C ATOM 352 C ARG A 91 -17.463 15.518 -6.206 1.00 0.00 C ATOM 353 O ARG A 91 -18.589 15.062 -6.168 1.00 0.00 O ATOM 354 CB ARG A 91 -15.747 13.727 -6.506 1.00 0.00 C ATOM 355 CG ARG A 91 -16.715 12.539 -6.515 1.00 0.00 C ATOM 356 CD ARG A 91 -15.996 11.290 -5.999 1.00 0.00 C ATOM 357 NE ARG A 91 -16.801 10.080 -6.332 1.00 0.00 N ATOM 358 CZ ARG A 91 -16.231 8.907 -6.374 1.00 0.00 C ATOM 359 NH1 ARG A 91 -16.937 7.849 -6.666 1.00 0.00 N ATOM 360 NH2 ARG A 91 -14.955 8.792 -6.125 1.00 0.00 N ATOM 0 H ARG A 91 -14.416 15.675 -7.282 1.00 0.00 H new ATOM 0 HA ARG A 91 -16.917 14.644 -8.082 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -14.834 13.469 -7.042 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -15.459 13.967 -5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -17.581 12.757 -5.890 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -17.086 12.367 -7.525 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -15.006 11.216 -6.448 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -15.853 11.359 -4.921 1.00 0.00 H new ATOM 0 HE ARG A 91 -17.798 10.169 -6.527 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -17.934 7.939 -6.861 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -16.492 6.932 -6.699 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -14.403 9.619 -5.898 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -14.510 7.875 -6.158 1.00 0.00 H new ATOM 374 N LEU A 92 -17.114 16.500 -5.425 1.00 0.00 N ATOM 375 CA LEU A 92 -18.107 17.068 -4.477 1.00 0.00 C ATOM 376 C LEU A 92 -19.348 17.539 -5.228 1.00 0.00 C ATOM 377 O LEU A 92 -20.453 17.413 -4.740 1.00 0.00 O ATOM 378 CB LEU A 92 -17.484 18.243 -3.720 1.00 0.00 C ATOM 379 CG LEU A 92 -16.485 17.714 -2.682 1.00 0.00 C ATOM 380 CD1 LEU A 92 -15.664 18.884 -2.128 1.00 0.00 C ATOM 381 CD2 LEU A 92 -17.222 16.997 -1.531 1.00 0.00 C ATOM 0 H LEU A 92 -16.190 16.931 -5.402 1.00 0.00 H new ATOM 0 HA LEU A 92 -18.399 16.293 -3.768 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -16.980 18.912 -4.417 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -18.263 18.825 -3.227 1.00 0.00 H new ATOM 0 HG LEU A 92 -15.822 16.995 -3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -14.953 18.512 -1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -15.123 19.367 -2.942 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -16.331 19.606 -1.657 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -16.495 16.630 -0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -17.900 17.696 -1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -17.792 16.158 -1.931 1.00 0.00 H new ATOM 393 N PHE A 93 -19.196 18.077 -6.407 1.00 0.00 N ATOM 394 CA PHE A 93 -20.414 18.543 -7.143 1.00 0.00 C ATOM 395 C PHE A 93 -20.120 18.759 -8.645 1.00 0.00 C ATOM 396 O PHE A 93 -20.657 18.056 -9.478 1.00 0.00 O ATOM 397 CB PHE A 93 -20.928 19.851 -6.489 1.00 0.00 C ATOM 398 CG PHE A 93 -22.019 19.548 -5.476 1.00 0.00 C ATOM 399 CD1 PHE A 93 -23.313 19.238 -5.911 1.00 0.00 C ATOM 400 CD2 PHE A 93 -21.731 19.584 -4.105 1.00 0.00 C ATOM 401 CE1 PHE A 93 -24.319 18.962 -4.976 1.00 0.00 C ATOM 402 CE2 PHE A 93 -22.738 19.307 -3.171 1.00 0.00 C ATOM 403 CZ PHE A 93 -24.031 18.996 -3.607 1.00 0.00 C ATOM 0 H PHE A 93 -18.306 18.214 -6.886 1.00 0.00 H new ATOM 0 HA PHE A 93 -21.183 17.773 -7.076 1.00 0.00 H new ATOM 0 HB2 PHE A 93 -20.103 20.368 -5.999 1.00 0.00 H new ATOM 0 HB3 PHE A 93 -21.313 20.521 -7.257 1.00 0.00 H new ATOM 0 HD1 PHE A 93 -23.536 19.212 -6.967 1.00 0.00 H new ATOM 0 HD2 PHE A 93 -20.733 19.825 -3.769 1.00 0.00 H new ATOM 0 HE1 PHE A 93 -25.317 18.723 -5.312 1.00 0.00 H new ATOM 0 HE2 PHE A 93 -22.516 19.333 -2.114 1.00 0.00 H new ATOM 0 HZ PHE A 93 -24.807 18.782 -2.887 1.00 0.00 H new ATOM 413 N PRO A 94 -19.308 19.725 -9.002 1.00 0.00 N ATOM 414 CA PRO A 94 -18.997 20.017 -10.439 1.00 0.00 C ATOM 415 C PRO A 94 -18.348 18.826 -11.160 1.00 0.00 C ATOM 416 O PRO A 94 -18.570 18.608 -12.334 1.00 0.00 O ATOM 417 CB PRO A 94 -18.034 21.220 -10.375 1.00 0.00 C ATOM 418 CG PRO A 94 -17.478 21.195 -8.987 1.00 0.00 C ATOM 419 CD PRO A 94 -18.592 20.643 -8.102 1.00 0.00 C ATOM 0 HA PRO A 94 -19.902 20.222 -11.011 1.00 0.00 H new ATOM 0 HB2 PRO A 94 -17.242 21.132 -11.119 1.00 0.00 H new ATOM 0 HB3 PRO A 94 -18.557 22.155 -10.574 1.00 0.00 H new ATOM 0 HG2 PRO A 94 -16.589 20.567 -8.933 1.00 0.00 H new ATOM 0 HG3 PRO A 94 -17.183 22.194 -8.666 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -18.194 20.124 -7.230 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -19.243 21.435 -7.732 1.00 0.00 H new ATOM 427 N GLY A 95 -17.549 18.064 -10.471 1.00 0.00 N ATOM 428 CA GLY A 95 -16.884 16.896 -11.123 1.00 0.00 C ATOM 429 C GLY A 95 -17.907 16.093 -11.931 1.00 0.00 C ATOM 430 O GLY A 95 -17.564 15.399 -12.867 1.00 0.00 O ATOM 0 H GLY A 95 -17.325 18.196 -9.485 1.00 0.00 H new ATOM 0 HA2 GLY A 95 -16.083 17.242 -11.776 1.00 0.00 H new ATOM 0 HA3 GLY A 95 -16.426 16.259 -10.366 1.00 0.00 H new ATOM 434 N TRP A 96 -19.160 16.176 -11.574 1.00 0.00 N ATOM 435 CA TRP A 96 -20.201 15.413 -12.321 1.00 0.00 C ATOM 436 C TRP A 96 -20.143 15.782 -13.809 1.00 0.00 C ATOM 437 O TRP A 96 -20.785 15.168 -14.636 1.00 0.00 O ATOM 438 CB TRP A 96 -21.588 15.759 -11.757 1.00 0.00 C ATOM 439 CG TRP A 96 -21.846 14.969 -10.512 1.00 0.00 C ATOM 440 CD1 TRP A 96 -21.148 15.077 -9.358 1.00 0.00 C ATOM 441 CD2 TRP A 96 -22.859 13.950 -10.281 1.00 0.00 C ATOM 442 NE1 TRP A 96 -21.674 14.193 -8.433 1.00 0.00 N ATOM 443 CE2 TRP A 96 -22.729 13.475 -8.956 1.00 0.00 C ATOM 444 CE3 TRP A 96 -23.870 13.397 -11.089 1.00 0.00 C ATOM 445 CZ2 TRP A 96 -23.571 12.489 -8.447 1.00 0.00 C ATOM 446 CZ3 TRP A 96 -24.721 12.403 -10.579 1.00 0.00 C ATOM 447 CH2 TRP A 96 -24.572 11.949 -9.262 1.00 0.00 C ATOM 0 H TRP A 96 -19.508 16.739 -10.798 1.00 0.00 H new ATOM 0 HA TRP A 96 -20.019 14.344 -12.209 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -21.645 16.825 -11.539 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -22.356 15.544 -12.500 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -20.316 15.744 -9.187 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -21.324 14.085 -7.481 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -23.992 13.739 -12.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -23.452 12.144 -7.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -25.495 11.986 -11.206 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -25.229 11.183 -8.876 1.00 0.00 H new ATOM 458 N LYS A 97 -19.386 16.787 -14.148 1.00 0.00 N ATOM 459 CA LYS A 97 -19.289 17.212 -15.574 1.00 0.00 C ATOM 460 C LYS A 97 -18.655 16.109 -16.423 1.00 0.00 C ATOM 461 O LYS A 97 -18.652 16.173 -17.636 1.00 0.00 O ATOM 462 CB LYS A 97 -18.441 18.488 -15.684 1.00 0.00 C ATOM 463 CG LYS A 97 -17.124 18.373 -14.869 1.00 0.00 C ATOM 464 CD LYS A 97 -15.962 17.907 -15.771 1.00 0.00 C ATOM 465 CE LYS A 97 -14.906 17.191 -14.924 1.00 0.00 C ATOM 466 NZ LYS A 97 -13.799 16.719 -15.802 1.00 0.00 N ATOM 0 H LYS A 97 -18.827 17.336 -13.496 1.00 0.00 H new ATOM 0 HA LYS A 97 -20.296 17.408 -15.942 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -18.206 18.680 -16.731 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -19.018 19.341 -15.326 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -16.881 19.338 -14.424 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -17.259 17.668 -14.048 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -16.336 17.237 -16.545 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -15.516 18.763 -16.278 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -14.517 17.866 -14.162 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -15.355 16.346 -14.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -13.082 16.233 -15.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -14.177 16.061 -16.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -13.364 17.534 -16.281 1.00 0.00 H new ATOM 480 N ALA A 98 -18.118 15.100 -15.798 1.00 0.00 N ATOM 481 CA ALA A 98 -17.480 13.987 -16.552 1.00 0.00 C ATOM 482 C ALA A 98 -18.456 12.823 -16.600 1.00 0.00 C ATOM 483 O ALA A 98 -18.338 11.919 -17.404 1.00 0.00 O ATOM 484 CB ALA A 98 -16.215 13.544 -15.819 1.00 0.00 C ATOM 0 H ALA A 98 -18.094 14.998 -14.783 1.00 0.00 H new ATOM 0 HA ALA A 98 -17.224 14.312 -17.560 1.00 0.00 H new ATOM 0 HB1 ALA A 98 -15.743 12.728 -16.367 1.00 0.00 H new ATOM 0 HB2 ALA A 98 -15.522 14.383 -15.749 1.00 0.00 H new ATOM 0 HB3 ALA A 98 -16.475 13.204 -14.817 1.00 0.00 H new ATOM 490 N TRP A 99 -19.407 12.836 -15.716 1.00 0.00 N ATOM 491 CA TRP A 99 -20.394 11.737 -15.658 1.00 0.00 C ATOM 492 C TRP A 99 -21.418 11.897 -16.783 1.00 0.00 C ATOM 493 O TRP A 99 -22.401 11.186 -16.845 1.00 0.00 O ATOM 494 CB TRP A 99 -21.101 11.767 -14.302 1.00 0.00 C ATOM 495 CG TRP A 99 -20.117 11.460 -13.213 1.00 0.00 C ATOM 496 CD1 TRP A 99 -18.968 12.142 -12.982 1.00 0.00 C ATOM 497 CD2 TRP A 99 -20.175 10.409 -12.205 1.00 0.00 C ATOM 498 NE1 TRP A 99 -18.324 11.580 -11.902 1.00 0.00 N ATOM 499 CE2 TRP A 99 -19.024 10.507 -11.387 1.00 0.00 C ATOM 500 CE3 TRP A 99 -21.104 9.391 -11.923 1.00 0.00 C ATOM 501 CZ2 TRP A 99 -18.801 9.628 -10.329 1.00 0.00 C ATOM 502 CZ3 TRP A 99 -20.883 8.504 -10.856 1.00 0.00 C ATOM 503 CH2 TRP A 99 -19.734 8.621 -10.061 1.00 0.00 C ATOM 0 H TRP A 99 -19.542 13.572 -15.023 1.00 0.00 H new ATOM 0 HA TRP A 99 -19.883 10.782 -15.781 1.00 0.00 H new ATOM 0 HB2 TRP A 99 -21.548 12.747 -14.136 1.00 0.00 H new ATOM 0 HB3 TRP A 99 -21.913 11.040 -14.288 1.00 0.00 H new ATOM 0 HD1 TRP A 99 -18.615 12.989 -13.552 1.00 0.00 H new ATOM 0 HE1 TRP A 99 -17.437 11.916 -11.528 1.00 0.00 H new ATOM 0 HE3 TRP A 99 -21.992 9.291 -12.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 -17.914 9.724 -9.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 -21.603 7.727 -10.647 1.00 0.00 H new ATOM 0 HH2 TRP A 99 -19.570 7.935 -9.243 1.00 0.00 H new ATOM 514 N VAL A 100 -21.197 12.824 -17.673 1.00 0.00 N ATOM 515 CA VAL A 100 -22.156 13.026 -18.791 1.00 0.00 C ATOM 516 C VAL A 100 -22.426 11.685 -19.476 1.00 0.00 C ATOM 517 O VAL A 100 -21.546 10.841 -19.449 1.00 0.00 O ATOM 518 CB VAL A 100 -21.549 14.004 -19.800 1.00 0.00 C ATOM 519 CG1 VAL A 100 -21.636 15.429 -19.250 1.00 0.00 C ATOM 520 CG2 VAL A 100 -20.083 13.639 -20.044 1.00 0.00 C ATOM 521 OXT VAL A 100 -23.508 11.524 -20.017 1.00 0.00 O ATOM 0 H VAL A 100 -20.392 13.451 -17.673 1.00 0.00 H new ATOM 0 HA VAL A 100 -23.092 13.430 -18.407 1.00 0.00 H new ATOM 0 HB VAL A 100 -22.100 13.945 -20.739 1.00 0.00 H new ATOM 0 HG11 VAL A 100 -21.203 16.124 -19.970 1.00 0.00 H new ATOM 0 HG12 VAL A 100 -22.680 15.689 -19.077 1.00 0.00 H new ATOM 0 HG13 VAL A 100 -21.086 15.491 -18.311 1.00 0.00 H new ATOM 0 HG21 VAL A 100 -19.650 14.335 -20.762 1.00 0.00 H new ATOM 0 HG22 VAL A 100 -19.532 13.697 -19.105 1.00 0.00 H new ATOM 0 HG23 VAL A 100 -20.021 12.625 -20.439 1.00 0.00 H new TER 531 VAL A 100