USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=8 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= -0.243 F(o=-4.7,f=-3.5) USER MOD Set 1.2: A 81 GLN : amide:sc= -3.3! K(o=-3.5!,f=-4.3) USER MOD Set 2.1: A 71 SER OG : rot 5:sc= 1.02 USER MOD Set 2.2: A 75 GLN :FLIP amide:sc= -1.38! C(o=-3.9!,f=-0.36!) USER MOD Single : A 68 THR OG1 : rot 35:sc= 0.346 USER MOD Single : A 82 GLN :FLIP amide:sc= -3.49! C(o=-7!,f=-3.5!) USER MOD Single : A 87 LYS NZ :NH3+ -164:sc= 0.329 (180deg=0.226) USER MOD Single : A 88 ASN :FLIP amide:sc= -1.19! C(o=-1.9!,f=-1.2!) USER MOD Single : A 90 SER OG : rot 79:sc= 0.255 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 2.933 -10.207 -7.978 1.00 0.00 N ATOM 2 CA THR A 68 1.801 -9.263 -7.760 1.00 0.00 C ATOM 3 C THR A 68 0.981 -9.725 -6.556 1.00 0.00 C ATOM 4 O THR A 68 0.474 -10.829 -6.525 1.00 0.00 O ATOM 5 CB THR A 68 0.911 -9.229 -9.005 1.00 0.00 C ATOM 6 OG1 THR A 68 1.724 -9.127 -10.166 1.00 0.00 O ATOM 7 CG2 THR A 68 -0.026 -8.024 -8.928 1.00 0.00 C ATOM 0 HA THR A 68 2.193 -8.263 -7.572 1.00 0.00 H new ATOM 0 HB THR A 68 0.321 -10.144 -9.056 1.00 0.00 H new ATOM 0 HG1 THR A 68 2.554 -9.630 -10.030 1.00 0.00 H new ATOM 0 HG21 THR A 68 -0.660 -7.999 -9.814 1.00 0.00 H new ATOM 0 HG22 THR A 68 -0.650 -8.104 -8.038 1.00 0.00 H new ATOM 0 HG23 THR A 68 0.563 -7.108 -8.877 1.00 0.00 H new ATOM 15 N VAL A 69 0.851 -8.889 -5.563 1.00 0.00 N ATOM 16 CA VAL A 69 0.073 -9.275 -4.357 1.00 0.00 C ATOM 17 C VAL A 69 -0.077 -8.058 -3.443 1.00 0.00 C ATOM 18 O VAL A 69 0.895 -7.475 -3.007 1.00 0.00 O ATOM 19 CB VAL A 69 0.810 -10.396 -3.612 1.00 0.00 C ATOM 20 CG1 VAL A 69 2.225 -9.932 -3.240 1.00 0.00 C ATOM 21 CG2 VAL A 69 0.036 -10.765 -2.340 1.00 0.00 C ATOM 0 H VAL A 69 1.253 -7.952 -5.537 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.914 -9.629 -4.653 1.00 0.00 H new ATOM 0 HB VAL A 69 0.879 -11.271 -4.259 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.743 -10.732 -2.711 1.00 0.00 H new ATOM 0 HG12 VAL A 69 2.775 -9.680 -4.146 1.00 0.00 H new ATOM 0 HG13 VAL A 69 2.163 -9.054 -2.598 1.00 0.00 H new ATOM 0 HG21 VAL A 69 0.561 -11.561 -1.813 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.040 -9.890 -1.694 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -0.964 -11.106 -2.609 1.00 0.00 H new ATOM 31 N LEU A 70 -1.285 -7.666 -3.150 1.00 0.00 N ATOM 32 CA LEU A 70 -1.485 -6.487 -2.265 1.00 0.00 C ATOM 33 C LEU A 70 -0.632 -5.315 -2.756 1.00 0.00 C ATOM 34 O LEU A 70 -0.505 -4.315 -2.083 1.00 0.00 O ATOM 35 CB LEU A 70 -1.064 -6.845 -0.841 1.00 0.00 C ATOM 36 CG LEU A 70 -1.873 -8.049 -0.343 1.00 0.00 C ATOM 37 CD1 LEU A 70 -1.364 -8.456 1.042 1.00 0.00 C ATOM 38 CD2 LEU A 70 -3.367 -7.686 -0.265 1.00 0.00 C ATOM 0 H LEU A 70 -2.140 -8.110 -3.484 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.537 -6.203 -2.283 1.00 0.00 H new ATOM 0 HB2 LEU A 70 0.001 -7.076 -0.815 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -1.222 -5.992 -0.181 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.751 -8.880 -1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -1.935 -9.312 1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -0.309 -8.724 0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -1.485 -7.622 1.734 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -3.933 -8.548 0.090 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -3.504 -6.853 0.425 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -3.724 -7.400 -1.254 1.00 0.00 H new ATOM 50 N SER A 71 -0.048 -5.427 -3.924 1.00 0.00 N ATOM 51 CA SER A 71 0.798 -4.314 -4.461 1.00 0.00 C ATOM 52 C SER A 71 0.094 -2.988 -4.228 1.00 0.00 C ATOM 53 O SER A 71 -0.963 -2.718 -4.763 1.00 0.00 O ATOM 54 CB SER A 71 1.037 -4.519 -5.957 1.00 0.00 C ATOM 55 OG SER A 71 -0.154 -4.209 -6.668 1.00 0.00 O ATOM 0 H SER A 71 -0.121 -6.244 -4.531 1.00 0.00 H new ATOM 0 HA SER A 71 1.759 -4.309 -3.947 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.854 -3.883 -6.297 1.00 0.00 H new ATOM 0 HB3 SER A 71 1.333 -5.550 -6.152 1.00 0.00 H new ATOM 0 HG SER A 71 -0.828 -3.868 -6.044 1.00 0.00 H new ATOM 61 N VAL A 72 0.670 -2.179 -3.393 1.00 0.00 N ATOM 62 CA VAL A 72 0.059 -0.874 -3.049 1.00 0.00 C ATOM 63 C VAL A 72 0.639 0.248 -3.919 1.00 0.00 C ATOM 64 O VAL A 72 -0.089 1.017 -4.512 1.00 0.00 O ATOM 65 CB VAL A 72 0.353 -0.620 -1.571 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.151 -1.814 -0.749 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.866 -0.466 -1.359 1.00 0.00 C ATOM 0 H VAL A 72 1.556 -2.371 -2.925 1.00 0.00 H new ATOM 0 HA VAL A 72 -1.015 -0.892 -3.232 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.150 0.293 -1.253 1.00 0.00 H new ATOM 0 HG11 VAL A 72 0.055 -1.641 0.307 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.225 -1.929 -0.895 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.359 -2.721 -1.074 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.069 -0.285 -0.303 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.372 -1.378 -1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.232 0.375 -1.948 1.00 0.00 H new ATOM 77 N GLY A 73 1.933 0.359 -4.007 1.00 0.00 N ATOM 78 CA GLY A 73 2.523 1.445 -4.839 1.00 0.00 C ATOM 79 C GLY A 73 1.862 1.458 -6.217 1.00 0.00 C ATOM 80 O GLY A 73 2.010 2.392 -6.974 1.00 0.00 O ATOM 0 H GLY A 73 2.606 -0.251 -3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.382 2.408 -4.349 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.597 1.294 -4.942 1.00 0.00 H new ATOM 84 N GLY A 74 1.138 0.425 -6.551 1.00 0.00 N ATOM 85 CA GLY A 74 0.480 0.375 -7.889 1.00 0.00 C ATOM 86 C GLY A 74 -0.818 1.189 -7.884 1.00 0.00 C ATOM 87 O GLY A 74 -0.957 2.157 -8.612 1.00 0.00 O ATOM 0 H GLY A 74 0.973 -0.387 -5.956 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.158 0.766 -8.648 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.265 -0.660 -8.156 1.00 0.00 H new ATOM 91 N GLN A 75 -1.774 0.814 -7.078 1.00 0.00 N ATOM 92 CA GLN A 75 -3.050 1.569 -7.056 1.00 0.00 C ATOM 93 C GLN A 75 -2.823 2.895 -6.345 1.00 0.00 C ATOM 94 O GLN A 75 -3.428 3.896 -6.669 1.00 0.00 O ATOM 95 CB GLN A 75 -4.121 0.755 -6.325 1.00 0.00 C ATOM 96 CG GLN A 75 -4.610 -0.379 -7.233 1.00 0.00 C ATOM 97 CD GLN A 75 -3.468 -1.368 -7.478 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.705 -1.723 -6.481 1.00 0.00 O flip ATOM 99 NE2 GLN A 75 -3.271 -1.825 -8.587 1.00 0.00 N flip ATOM 0 H GLN A 75 -1.723 0.021 -6.438 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.390 1.755 -8.075 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.714 0.345 -5.401 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.956 1.399 -6.048 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.455 -0.890 -6.771 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.963 0.027 -8.181 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.868 -1.547 -9.366 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.509 -2.486 -8.738 1.00 0.00 H new ATOM 108 N VAL A 76 -1.940 2.914 -5.390 1.00 0.00 N ATOM 109 CA VAL A 76 -1.663 4.180 -4.673 1.00 0.00 C ATOM 110 C VAL A 76 -1.012 5.153 -5.655 1.00 0.00 C ATOM 111 O VAL A 76 -1.539 6.208 -5.926 1.00 0.00 O ATOM 112 CB VAL A 76 -0.731 3.912 -3.488 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.549 5.199 -2.681 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.347 2.832 -2.589 1.00 0.00 C ATOM 0 H VAL A 76 -1.400 2.107 -5.077 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.588 4.609 -4.288 1.00 0.00 H new ATOM 0 HB VAL A 76 0.237 3.573 -3.857 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.114 5.009 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.114 5.969 -3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.517 5.537 -2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.685 2.640 -1.745 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.314 3.173 -2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.480 1.914 -3.162 1.00 0.00 H new ATOM 124 N ASN A 77 0.117 4.799 -6.212 1.00 0.00 N ATOM 125 CA ASN A 77 0.775 5.714 -7.190 1.00 0.00 C ATOM 126 C ASN A 77 -0.245 6.146 -8.243 1.00 0.00 C ATOM 127 O ASN A 77 -0.173 7.230 -8.784 1.00 0.00 O ATOM 128 CB ASN A 77 1.934 4.994 -7.879 1.00 0.00 C ATOM 129 CG ASN A 77 2.632 5.957 -8.839 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.077 6.230 -9.990 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.692 6.470 -8.541 1.00 0.00 N flip ATOM 0 H ASN A 77 0.608 3.923 -6.034 1.00 0.00 H new ATOM 0 HA ASN A 77 1.157 6.588 -6.662 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.642 4.627 -7.136 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.564 4.125 -8.423 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.127 6.258 -7.643 1.00 0.00 H new ATOM 0 HD22 ASN A 77 4.147 7.113 -9.189 1.00 0.00 H new ATOM 138 N LEU A 78 -1.194 5.306 -8.544 1.00 0.00 N ATOM 139 CA LEU A 78 -2.212 5.677 -9.567 1.00 0.00 C ATOM 140 C LEU A 78 -3.252 6.616 -8.943 1.00 0.00 C ATOM 141 O LEU A 78 -3.829 7.448 -9.617 1.00 0.00 O ATOM 142 CB LEU A 78 -2.887 4.397 -10.071 1.00 0.00 C ATOM 143 CG LEU A 78 -3.972 4.724 -11.107 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.358 5.456 -12.312 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.621 3.413 -11.573 1.00 0.00 C ATOM 0 H LEU A 78 -1.310 4.382 -8.128 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.737 6.192 -10.402 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.141 3.738 -10.515 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.329 3.859 -9.232 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.722 5.373 -10.654 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.139 5.681 -13.038 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.896 6.384 -11.977 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.603 4.822 -12.777 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.394 3.631 -12.310 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.863 2.771 -12.022 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.067 2.904 -10.719 1.00 0.00 H new ATOM 157 N LEU A 79 -3.501 6.492 -7.666 1.00 0.00 N ATOM 158 CA LEU A 79 -4.507 7.377 -7.016 1.00 0.00 C ATOM 159 C LEU A 79 -3.936 8.803 -6.884 1.00 0.00 C ATOM 160 O LEU A 79 -4.656 9.775 -6.997 1.00 0.00 O ATOM 161 CB LEU A 79 -4.872 6.809 -5.615 1.00 0.00 C ATOM 162 CG LEU A 79 -6.225 6.072 -5.654 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.101 4.786 -6.479 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.651 5.721 -4.225 1.00 0.00 C ATOM 0 H LEU A 79 -3.051 5.817 -7.047 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.409 7.415 -7.627 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.091 6.126 -5.281 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.917 7.621 -4.890 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.972 6.719 -6.115 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.063 4.273 -6.500 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.800 5.034 -7.497 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.352 4.135 -6.028 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.608 5.199 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.898 5.078 -3.768 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.750 6.635 -3.640 1.00 0.00 H new ATOM 176 N ILE A 80 -2.654 8.943 -6.639 1.00 0.00 N ATOM 177 CA ILE A 80 -2.073 10.311 -6.494 1.00 0.00 C ATOM 178 C ILE A 80 -1.855 10.924 -7.884 1.00 0.00 C ATOM 179 O ILE A 80 -2.131 12.085 -8.097 1.00 0.00 O ATOM 180 CB ILE A 80 -0.746 10.248 -5.674 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.290 11.296 -6.151 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.121 8.857 -5.797 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.294 12.718 -6.145 1.00 0.00 C ATOM 0 H ILE A 80 -1.992 8.174 -6.534 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.765 10.950 -5.946 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.004 10.466 -4.638 1.00 0.00 H new ATOM 0 HG12 ILE A 80 1.167 11.260 -5.505 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.625 11.045 -7.157 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.804 8.822 -5.222 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.816 8.111 -5.412 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.095 8.646 -6.844 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.463 13.424 -6.486 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -1.156 12.760 -6.811 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -0.605 12.980 -5.133 1.00 0.00 H new ATOM 195 N GLN A 81 -1.360 10.167 -8.827 1.00 0.00 N ATOM 196 CA GLN A 81 -1.122 10.738 -10.185 1.00 0.00 C ATOM 197 C GLN A 81 -2.456 11.112 -10.850 1.00 0.00 C ATOM 198 O GLN A 81 -2.518 12.029 -11.644 1.00 0.00 O ATOM 199 CB GLN A 81 -0.357 9.705 -11.036 1.00 0.00 C ATOM 200 CG GLN A 81 1.162 9.916 -10.896 1.00 0.00 C ATOM 201 CD GLN A 81 1.545 10.136 -9.426 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.967 11.213 -9.055 1.00 0.00 O ATOM 203 NE2 GLN A 81 1.422 9.155 -8.574 1.00 0.00 N ATOM 0 H GLN A 81 -1.111 9.184 -8.717 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.526 11.647 -10.101 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.621 8.696 -10.720 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.649 9.798 -12.082 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.693 9.049 -11.290 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.471 10.776 -11.490 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.068 8.251 -8.885 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.680 9.293 -7.597 1.00 0.00 H new ATOM 212 N GLN A 82 -3.526 10.428 -10.537 1.00 0.00 N ATOM 213 CA GLN A 82 -4.839 10.784 -11.163 1.00 0.00 C ATOM 214 C GLN A 82 -5.547 11.827 -10.283 1.00 0.00 C ATOM 215 O GLN A 82 -6.333 12.623 -10.755 1.00 0.00 O ATOM 216 CB GLN A 82 -5.703 9.520 -11.304 1.00 0.00 C ATOM 217 CG GLN A 82 -6.247 9.083 -9.933 1.00 0.00 C ATOM 218 CD GLN A 82 -7.543 9.838 -9.625 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.630 10.526 -8.524 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -8.484 9.798 -10.395 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.551 9.646 -9.882 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.678 11.205 -12.155 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.531 9.713 -11.986 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.112 8.715 -11.741 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.432 8.009 -9.930 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.507 9.281 -9.158 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.414 9.258 -11.258 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.343 10.304 -10.178 1.00 0.00 H new ATOM 229 N ALA A 83 -5.259 11.826 -9.008 1.00 0.00 N ATOM 230 CA ALA A 83 -5.895 12.811 -8.082 1.00 0.00 C ATOM 231 C ALA A 83 -5.236 14.188 -8.236 1.00 0.00 C ATOM 232 O ALA A 83 -5.696 15.157 -7.663 1.00 0.00 O ATOM 233 CB ALA A 83 -5.727 12.353 -6.629 1.00 0.00 C ATOM 0 H ALA A 83 -4.606 11.180 -8.565 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.954 12.878 -8.332 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.194 13.078 -5.963 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.201 11.381 -6.497 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.666 12.274 -6.393 1.00 0.00 H new ATOM 239 N ILE A 84 -4.150 14.281 -8.976 1.00 0.00 N ATOM 240 CA ILE A 84 -3.444 15.590 -9.142 1.00 0.00 C ATOM 241 C ILE A 84 -4.454 16.733 -9.251 1.00 0.00 C ATOM 242 O ILE A 84 -4.439 17.662 -8.470 1.00 0.00 O ATOM 243 CB ILE A 84 -2.586 15.555 -10.412 1.00 0.00 C ATOM 244 CG1 ILE A 84 -1.582 14.379 -10.358 1.00 0.00 C ATOM 245 CG2 ILE A 84 -1.844 16.882 -10.549 1.00 0.00 C ATOM 246 CD1 ILE A 84 -0.323 14.744 -9.549 1.00 0.00 C ATOM 0 H ILE A 84 -3.724 13.499 -9.473 1.00 0.00 H new ATOM 0 HA ILE A 84 -2.811 15.756 -8.270 1.00 0.00 H new ATOM 0 HB ILE A 84 -3.230 15.407 -11.279 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -2.063 13.509 -9.910 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -1.295 14.098 -11.371 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.231 16.865 -11.450 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -2.565 17.697 -10.616 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.205 17.033 -9.679 1.00 0.00 H new ATOM 0 HD11 ILE A 84 0.359 13.894 -9.533 1.00 0.00 H new ATOM 0 HD12 ILE A 84 0.172 15.597 -10.012 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -0.608 15.000 -8.528 1.00 0.00 H new ATOM 258 N ASP A 85 -5.332 16.669 -10.206 1.00 0.00 N ATOM 259 CA ASP A 85 -6.346 17.749 -10.356 1.00 0.00 C ATOM 260 C ASP A 85 -7.378 17.325 -11.418 1.00 0.00 C ATOM 261 O ASP A 85 -7.006 16.929 -12.504 1.00 0.00 O ATOM 262 CB ASP A 85 -5.655 19.036 -10.807 1.00 0.00 C ATOM 263 CG ASP A 85 -4.663 18.721 -11.928 1.00 0.00 C ATOM 264 OD1 ASP A 85 -3.862 19.586 -12.243 1.00 0.00 O ATOM 265 OD2 ASP A 85 -4.719 17.620 -12.450 1.00 0.00 O ATOM 0 H ASP A 85 -5.394 15.916 -10.891 1.00 0.00 H new ATOM 0 HA ASP A 85 -6.846 17.920 -9.402 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -6.396 19.756 -11.155 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -5.135 19.495 -9.966 1.00 0.00 H new ATOM 270 N PRO A 86 -8.661 17.394 -11.128 1.00 0.00 N ATOM 271 CA PRO A 86 -9.712 16.995 -12.109 1.00 0.00 C ATOM 272 C PRO A 86 -9.939 18.067 -13.182 1.00 0.00 C ATOM 273 O PRO A 86 -10.845 17.969 -13.983 1.00 0.00 O ATOM 274 CB PRO A 86 -10.959 16.817 -11.238 1.00 0.00 C ATOM 275 CG PRO A 86 -10.774 17.790 -10.118 1.00 0.00 C ATOM 276 CD PRO A 86 -9.264 17.854 -9.857 1.00 0.00 C ATOM 0 HA PRO A 86 -9.440 16.098 -12.665 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -11.869 17.027 -11.800 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -11.042 15.795 -10.867 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -11.165 18.771 -10.385 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -11.310 17.465 -9.227 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -8.945 18.866 -9.607 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -8.976 17.214 -9.024 1.00 0.00 H new ATOM 284 N LYS A 87 -9.124 19.085 -13.206 1.00 0.00 N ATOM 285 CA LYS A 87 -9.305 20.151 -14.230 1.00 0.00 C ATOM 286 C LYS A 87 -9.425 19.509 -15.611 1.00 0.00 C ATOM 287 O LYS A 87 -10.161 19.974 -16.458 1.00 0.00 O ATOM 288 CB LYS A 87 -8.105 21.105 -14.203 1.00 0.00 C ATOM 289 CG LYS A 87 -6.818 20.323 -14.478 1.00 0.00 C ATOM 290 CD LYS A 87 -5.610 21.255 -14.330 1.00 0.00 C ATOM 291 CE LYS A 87 -4.379 20.619 -14.983 1.00 0.00 C ATOM 292 NZ LYS A 87 -3.149 21.291 -14.479 1.00 0.00 N ATOM 0 H LYS A 87 -8.344 19.224 -12.564 1.00 0.00 H new ATOM 0 HA LYS A 87 -10.212 20.715 -14.012 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -8.233 21.888 -14.951 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -8.042 21.598 -13.233 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -6.733 19.487 -13.784 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -6.844 19.901 -15.483 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -5.823 22.218 -14.795 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -5.415 21.447 -13.275 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -4.343 19.553 -14.757 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -4.440 20.713 -16.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -2.348 21.062 -15.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -3.296 22.321 -14.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -2.943 20.960 -13.515 1.00 0.00 H new ATOM 306 N ASN A 88 -8.720 18.437 -15.842 1.00 0.00 N ATOM 307 CA ASN A 88 -8.807 17.765 -17.170 1.00 0.00 C ATOM 308 C ASN A 88 -10.136 17.012 -17.261 1.00 0.00 C ATOM 309 O ASN A 88 -10.837 17.080 -18.251 1.00 0.00 O ATOM 310 CB ASN A 88 -7.633 16.786 -17.336 1.00 0.00 C ATOM 311 CG ASN A 88 -7.858 15.522 -16.495 1.00 0.00 C ATOM 312 OD1 ASN A 88 -7.700 15.574 -15.200 1.00 0.00 O flip ATOM 313 ND2 ASN A 88 -8.177 14.476 -17.024 1.00 0.00 N flip ATOM 0 H ASN A 88 -8.089 17.998 -15.172 1.00 0.00 H new ATOM 0 HA ASN A 88 -8.756 18.510 -17.964 1.00 0.00 H new ATOM 0 HB2 ASN A 88 -7.524 16.515 -18.386 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -6.704 17.270 -17.034 1.00 0.00 H new ATOM 0 HD21 ASN A 88 -8.301 14.433 -18.036 1.00 0.00 H new ATOM 0 HD22 ASN A 88 -8.321 13.641 -16.457 1.00 0.00 H new ATOM 320 N LEU A 89 -10.479 16.290 -16.229 1.00 0.00 N ATOM 321 CA LEU A 89 -11.755 15.521 -16.237 1.00 0.00 C ATOM 322 C LEU A 89 -12.934 16.481 -16.415 1.00 0.00 C ATOM 323 O LEU A 89 -13.867 16.207 -17.142 1.00 0.00 O ATOM 324 CB LEU A 89 -11.890 14.774 -14.904 1.00 0.00 C ATOM 325 CG LEU A 89 -13.252 14.069 -14.814 1.00 0.00 C ATOM 326 CD1 LEU A 89 -13.467 13.169 -16.040 1.00 0.00 C ATOM 327 CD2 LEU A 89 -13.288 13.216 -13.541 1.00 0.00 C ATOM 0 H LEU A 89 -9.927 16.200 -15.376 1.00 0.00 H new ATOM 0 HA LEU A 89 -11.753 14.808 -17.061 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -11.088 14.042 -14.809 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -11.782 15.474 -14.076 1.00 0.00 H new ATOM 0 HG LEU A 89 -14.044 14.818 -14.785 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -14.436 12.675 -15.964 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -13.439 13.775 -16.946 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -12.679 12.417 -16.082 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -14.251 12.711 -13.468 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -12.491 12.473 -13.578 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -13.147 13.856 -12.670 1.00 0.00 H new ATOM 339 N SER A 90 -12.903 17.600 -15.747 1.00 0.00 N ATOM 340 CA SER A 90 -14.021 18.572 -15.865 1.00 0.00 C ATOM 341 C SER A 90 -13.938 19.316 -17.200 1.00 0.00 C ATOM 342 O SER A 90 -14.916 19.857 -17.677 1.00 0.00 O ATOM 343 CB SER A 90 -13.942 19.578 -14.717 1.00 0.00 C ATOM 344 OG SER A 90 -13.722 18.884 -13.497 1.00 0.00 O ATOM 0 H SER A 90 -12.148 17.883 -15.122 1.00 0.00 H new ATOM 0 HA SER A 90 -14.967 18.032 -15.819 1.00 0.00 H new ATOM 0 HB2 SER A 90 -13.134 20.288 -14.895 1.00 0.00 H new ATOM 0 HB3 SER A 90 -14.865 20.154 -14.659 1.00 0.00 H new ATOM 0 HG SER A 90 -12.776 18.638 -13.426 1.00 0.00 H new ATOM 350 N ARG A 91 -12.781 19.360 -17.806 1.00 0.00 N ATOM 351 CA ARG A 91 -12.651 20.079 -19.103 1.00 0.00 C ATOM 352 C ARG A 91 -13.253 19.229 -20.228 1.00 0.00 C ATOM 353 O ARG A 91 -13.738 19.752 -21.211 1.00 0.00 O ATOM 354 CB ARG A 91 -11.170 20.338 -19.384 1.00 0.00 C ATOM 355 CG ARG A 91 -11.012 21.189 -20.647 1.00 0.00 C ATOM 356 CD ARG A 91 -9.526 21.320 -20.978 1.00 0.00 C ATOM 357 NE ARG A 91 -8.873 22.232 -19.995 1.00 0.00 N ATOM 358 CZ ARG A 91 -9.052 23.521 -20.079 1.00 0.00 C ATOM 359 NH1 ARG A 91 -8.472 24.317 -19.220 1.00 0.00 N ATOM 360 NH2 ARG A 91 -9.813 24.016 -21.015 1.00 0.00 N ATOM 0 H ARG A 91 -11.924 18.930 -17.459 1.00 0.00 H new ATOM 0 HA ARG A 91 -13.185 21.028 -19.052 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -10.715 20.847 -18.534 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -10.645 19.391 -19.507 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -11.544 20.729 -21.480 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -11.452 22.175 -20.494 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -9.050 20.340 -20.952 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -9.401 21.709 -21.989 1.00 0.00 H new ATOM 0 HE ARG A 91 -8.285 21.847 -19.256 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -7.880 23.930 -18.485 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -8.611 25.325 -19.285 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -10.269 23.395 -21.683 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -9.952 25.024 -21.079 1.00 0.00 H new ATOM 374 N LEU A 92 -13.239 17.924 -20.094 1.00 0.00 N ATOM 375 CA LEU A 92 -13.827 17.058 -21.165 1.00 0.00 C ATOM 376 C LEU A 92 -15.195 17.616 -21.560 1.00 0.00 C ATOM 377 O LEU A 92 -15.737 17.296 -22.600 1.00 0.00 O ATOM 378 CB LEU A 92 -13.998 15.626 -20.648 1.00 0.00 C ATOM 379 CG LEU A 92 -12.709 15.150 -19.972 1.00 0.00 C ATOM 380 CD1 LEU A 92 -12.828 13.656 -19.657 1.00 0.00 C ATOM 381 CD2 LEU A 92 -11.514 15.381 -20.905 1.00 0.00 C ATOM 0 H LEU A 92 -12.849 17.424 -19.295 1.00 0.00 H new ATOM 0 HA LEU A 92 -13.161 17.049 -22.028 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -14.826 15.584 -19.940 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -14.251 14.961 -21.474 1.00 0.00 H new ATOM 0 HG LEU A 92 -12.556 15.711 -19.050 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -11.913 13.312 -19.175 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -13.674 13.491 -18.989 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -12.983 13.100 -20.582 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -10.601 15.040 -20.418 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -11.661 14.824 -21.830 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -11.429 16.444 -21.132 1.00 0.00 H new ATOM 393 N PHE A 93 -15.743 18.462 -20.728 1.00 0.00 N ATOM 394 CA PHE A 93 -17.068 19.086 -21.011 1.00 0.00 C ATOM 395 C PHE A 93 -16.898 20.610 -20.955 1.00 0.00 C ATOM 396 O PHE A 93 -17.125 21.215 -19.927 1.00 0.00 O ATOM 397 CB PHE A 93 -18.070 18.646 -19.936 1.00 0.00 C ATOM 398 CG PHE A 93 -17.936 17.157 -19.706 1.00 0.00 C ATOM 399 CD1 PHE A 93 -18.208 16.264 -20.749 1.00 0.00 C ATOM 400 CD2 PHE A 93 -17.540 16.668 -18.452 1.00 0.00 C ATOM 401 CE1 PHE A 93 -18.084 14.886 -20.542 1.00 0.00 C ATOM 402 CE2 PHE A 93 -17.416 15.290 -18.245 1.00 0.00 C ATOM 403 CZ PHE A 93 -17.689 14.398 -19.290 1.00 0.00 C ATOM 0 H PHE A 93 -15.319 18.752 -19.847 1.00 0.00 H new ATOM 0 HA PHE A 93 -17.434 18.781 -21.992 1.00 0.00 H new ATOM 0 HB2 PHE A 93 -17.886 19.187 -19.008 1.00 0.00 H new ATOM 0 HB3 PHE A 93 -19.086 18.887 -20.249 1.00 0.00 H new ATOM 0 HD1 PHE A 93 -18.514 16.639 -21.714 1.00 0.00 H new ATOM 0 HD2 PHE A 93 -17.331 17.356 -17.646 1.00 0.00 H new ATOM 0 HE1 PHE A 93 -18.293 14.198 -21.348 1.00 0.00 H new ATOM 0 HE2 PHE A 93 -17.110 14.914 -17.280 1.00 0.00 H new ATOM 0 HZ PHE A 93 -17.595 13.334 -19.130 1.00 0.00 H new ATOM 413 N PRO A 94 -16.478 21.229 -22.040 1.00 0.00 N ATOM 414 CA PRO A 94 -16.254 22.706 -22.090 1.00 0.00 C ATOM 415 C PRO A 94 -17.329 23.489 -21.335 1.00 0.00 C ATOM 416 O PRO A 94 -17.158 24.647 -21.008 1.00 0.00 O ATOM 417 CB PRO A 94 -16.299 23.005 -23.586 1.00 0.00 C ATOM 418 CG PRO A 94 -15.721 21.780 -24.218 1.00 0.00 C ATOM 419 CD PRO A 94 -16.176 20.601 -23.344 1.00 0.00 C ATOM 0 HA PRO A 94 -15.321 23.002 -21.611 1.00 0.00 H new ATOM 0 HB2 PRO A 94 -17.319 23.186 -23.926 1.00 0.00 H new ATOM 0 HB3 PRO A 94 -15.718 23.893 -23.833 1.00 0.00 H new ATOM 0 HG2 PRO A 94 -16.074 21.666 -25.243 1.00 0.00 H new ATOM 0 HG3 PRO A 94 -14.633 21.838 -24.260 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -17.052 20.106 -23.763 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -15.396 19.845 -23.254 1.00 0.00 H new ATOM 427 N GLY A 95 -18.436 22.861 -21.059 1.00 0.00 N ATOM 428 CA GLY A 95 -19.530 23.558 -20.332 1.00 0.00 C ATOM 429 C GLY A 95 -19.066 23.976 -18.932 1.00 0.00 C ATOM 430 O GLY A 95 -19.783 24.649 -18.219 1.00 0.00 O ATOM 0 H GLY A 95 -18.631 21.891 -21.307 1.00 0.00 H new ATOM 0 HA2 GLY A 95 -19.845 24.437 -20.894 1.00 0.00 H new ATOM 0 HA3 GLY A 95 -20.397 22.902 -20.253 1.00 0.00 H new ATOM 434 N TRP A 96 -17.885 23.592 -18.517 1.00 0.00 N ATOM 435 CA TRP A 96 -17.431 23.993 -17.152 1.00 0.00 C ATOM 436 C TRP A 96 -17.200 25.504 -17.116 1.00 0.00 C ATOM 437 O TRP A 96 -17.009 26.089 -16.068 1.00 0.00 O ATOM 438 CB TRP A 96 -16.131 23.265 -16.792 1.00 0.00 C ATOM 439 CG TRP A 96 -15.009 23.762 -17.649 1.00 0.00 C ATOM 440 CD1 TRP A 96 -14.750 23.335 -18.902 1.00 0.00 C ATOM 441 CD2 TRP A 96 -13.997 24.766 -17.340 1.00 0.00 C ATOM 442 NE1 TRP A 96 -13.643 24.010 -19.387 1.00 0.00 N ATOM 443 CE2 TRP A 96 -13.145 24.903 -18.462 1.00 0.00 C ATOM 444 CE3 TRP A 96 -13.738 25.564 -16.211 1.00 0.00 C ATOM 445 CZ2 TRP A 96 -12.076 25.798 -18.463 1.00 0.00 C ATOM 446 CZ3 TRP A 96 -12.661 26.467 -16.208 1.00 0.00 C ATOM 447 CH2 TRP A 96 -11.832 26.584 -17.334 1.00 0.00 C ATOM 0 H TRP A 96 -17.226 23.028 -19.054 1.00 0.00 H new ATOM 0 HA TRP A 96 -18.199 23.723 -16.428 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -15.894 23.426 -15.740 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -16.256 22.191 -16.930 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -15.315 22.588 -19.440 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -13.245 23.865 -20.315 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -14.371 25.482 -15.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -11.440 25.883 -19.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -12.471 27.074 -15.335 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -11.007 27.281 -17.328 1.00 0.00 H new ATOM 458 N LYS A 97 -17.210 26.135 -18.254 1.00 0.00 N ATOM 459 CA LYS A 97 -16.984 27.603 -18.295 1.00 0.00 C ATOM 460 C LYS A 97 -18.080 28.326 -17.518 1.00 0.00 C ATOM 461 O LYS A 97 -17.977 29.504 -17.237 1.00 0.00 O ATOM 462 CB LYS A 97 -17.009 28.075 -19.744 1.00 0.00 C ATOM 463 CG LYS A 97 -18.309 27.621 -20.417 1.00 0.00 C ATOM 464 CD LYS A 97 -18.326 28.069 -21.890 1.00 0.00 C ATOM 465 CE LYS A 97 -17.590 27.044 -22.764 1.00 0.00 C ATOM 466 NZ LYS A 97 -17.653 27.473 -24.190 1.00 0.00 N ATOM 0 H LYS A 97 -17.366 25.695 -19.161 1.00 0.00 H new ATOM 0 HA LYS A 97 -16.017 27.826 -17.844 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -16.929 29.161 -19.783 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -16.151 27.672 -20.282 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -18.399 26.536 -20.358 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -19.166 28.041 -19.891 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -19.355 28.178 -22.233 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -17.853 29.046 -21.986 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -16.552 26.956 -22.445 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -18.043 26.059 -22.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -17.155 26.779 -24.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -18.647 27.535 -24.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -17.202 28.404 -24.293 1.00 0.00 H new ATOM 480 N ALA A 98 -19.134 27.632 -17.179 1.00 0.00 N ATOM 481 CA ALA A 98 -20.261 28.257 -16.426 1.00 0.00 C ATOM 482 C ALA A 98 -20.472 27.503 -15.119 1.00 0.00 C ATOM 483 O ALA A 98 -21.060 28.011 -14.185 1.00 0.00 O ATOM 484 CB ALA A 98 -21.534 28.164 -17.266 1.00 0.00 C ATOM 0 H ALA A 98 -19.263 26.644 -17.395 1.00 0.00 H new ATOM 0 HA ALA A 98 -20.029 29.301 -16.216 1.00 0.00 H new ATOM 0 HB1 ALA A 98 -22.362 28.619 -16.723 1.00 0.00 H new ATOM 0 HB2 ALA A 98 -21.387 28.690 -18.209 1.00 0.00 H new ATOM 0 HB3 ALA A 98 -21.762 27.117 -17.466 1.00 0.00 H new ATOM 490 N TRP A 99 -20.012 26.288 -15.050 1.00 0.00 N ATOM 491 CA TRP A 99 -20.203 25.498 -13.810 1.00 0.00 C ATOM 492 C TRP A 99 -19.306 26.060 -12.708 1.00 0.00 C ATOM 493 O TRP A 99 -19.465 25.751 -11.544 1.00 0.00 O ATOM 494 CB TRP A 99 -19.843 24.032 -14.059 1.00 0.00 C ATOM 495 CG TRP A 99 -20.531 23.520 -15.291 1.00 0.00 C ATOM 496 CD1 TRP A 99 -21.498 24.166 -15.993 1.00 0.00 C ATOM 497 CD2 TRP A 99 -20.319 22.250 -15.974 1.00 0.00 C ATOM 498 NE1 TRP A 99 -21.882 23.375 -17.059 1.00 0.00 N ATOM 499 CE2 TRP A 99 -21.186 22.186 -17.090 1.00 0.00 C ATOM 500 CE3 TRP A 99 -19.464 21.159 -15.736 1.00 0.00 C ATOM 501 CZ2 TRP A 99 -21.206 21.080 -17.938 1.00 0.00 C ATOM 502 CZ3 TRP A 99 -19.481 20.043 -16.587 1.00 0.00 C ATOM 503 CH2 TRP A 99 -20.351 20.003 -17.687 1.00 0.00 C ATOM 0 H TRP A 99 -19.512 25.809 -15.799 1.00 0.00 H new ATOM 0 HA TRP A 99 -21.247 25.561 -13.505 1.00 0.00 H new ATOM 0 HB2 TRP A 99 -18.763 23.931 -14.171 1.00 0.00 H new ATOM 0 HB3 TRP A 99 -20.132 23.430 -13.198 1.00 0.00 H new ATOM 0 HD1 TRP A 99 -21.901 25.140 -15.756 1.00 0.00 H new ATOM 0 HE1 TRP A 99 -22.594 23.639 -17.740 1.00 0.00 H new ATOM 0 HE3 TRP A 99 -18.790 21.180 -14.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 -21.878 21.055 -18.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 -18.821 19.210 -16.394 1.00 0.00 H new ATOM 0 HH2 TRP A 99 -20.360 19.142 -18.339 1.00 0.00 H new ATOM 514 N VAL A 100 -18.358 26.880 -13.070 1.00 0.00 N ATOM 515 CA VAL A 100 -17.445 27.466 -12.058 1.00 0.00 C ATOM 516 C VAL A 100 -18.255 28.285 -11.048 1.00 0.00 C ATOM 517 O VAL A 100 -18.128 29.498 -11.059 1.00 0.00 O ATOM 518 CB VAL A 100 -16.434 28.373 -12.766 1.00 0.00 C ATOM 519 CG1 VAL A 100 -15.358 27.517 -13.444 1.00 0.00 C ATOM 520 CG2 VAL A 100 -17.158 29.215 -13.824 1.00 0.00 C ATOM 521 OXT VAL A 100 -18.989 27.684 -10.279 1.00 0.00 O ATOM 0 H VAL A 100 -18.178 27.169 -14.032 1.00 0.00 H new ATOM 0 HA VAL A 100 -16.919 26.670 -11.531 1.00 0.00 H new ATOM 0 HB VAL A 100 -15.964 29.030 -12.034 1.00 0.00 H new ATOM 0 HG11 VAL A 100 -14.640 28.165 -13.947 1.00 0.00 H new ATOM 0 HG12 VAL A 100 -14.842 26.919 -12.693 1.00 0.00 H new ATOM 0 HG13 VAL A 100 -15.825 26.857 -14.175 1.00 0.00 H new ATOM 0 HG21 VAL A 100 -16.440 29.861 -14.329 1.00 0.00 H new ATOM 0 HG22 VAL A 100 -17.629 28.556 -14.554 1.00 0.00 H new ATOM 0 HG23 VAL A 100 -17.921 29.827 -13.342 1.00 0.00 H new TER 531 VAL A 100