USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=5 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 37:sc= 0.453 USER MOD Single : A 71 SER OG : rot -12:sc= 1.01 USER MOD Single : A 75 GLN : amide:sc= -1.25 K(o=-1.3,f=-0.55) USER MOD Single : A 77 ASN : amide:sc= -6.64! C(o=-6.6!,f=-2.8!) USER MOD Single : A 81 GLN : amide:sc= -13.6! C(o=-14!,f=-7!) USER MOD Single : A 82 GLN : amide:sc= -5.96! K(o=-6!,f=-1.7) USER MOD Single : A 87 LYS NZ :NH3+ -131:sc= -2.21 (180deg=-4.75!) USER MOD Single : A 88 ASN : amide:sc= -4.93! C(o=-4.9!,f=-1.8!) USER MOD Single : A 90 SER OG : rot 118:sc= -0.0212 USER MOD Single : A 97 LYS NZ :NH3+ -139:sc= -1.07 (180deg=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 -6.143 -6.377 -4.595 1.00 0.00 N ATOM 2 CA THR A 68 -5.340 -7.610 -4.352 1.00 0.00 C ATOM 3 C THR A 68 -4.249 -7.316 -3.311 1.00 0.00 C ATOM 4 O THR A 68 -4.533 -6.908 -2.202 1.00 0.00 O ATOM 5 CB THR A 68 -4.701 -8.038 -5.674 1.00 0.00 C ATOM 6 OG1 THR A 68 -5.664 -7.931 -6.715 1.00 0.00 O ATOM 7 CG2 THR A 68 -4.214 -9.487 -5.573 1.00 0.00 C ATOM 0 HA THR A 68 -5.978 -8.409 -3.974 1.00 0.00 H new ATOM 0 HB THR A 68 -3.851 -7.392 -5.891 1.00 0.00 H new ATOM 0 HG1 THR A 68 -6.232 -7.148 -6.556 1.00 0.00 H new ATOM 0 HG21 THR A 68 -3.760 -9.785 -6.518 1.00 0.00 H new ATOM 0 HG22 THR A 68 -3.476 -9.568 -4.775 1.00 0.00 H new ATOM 0 HG23 THR A 68 -5.059 -10.140 -5.354 1.00 0.00 H new ATOM 15 N VAL A 69 -3.005 -7.528 -3.654 1.00 0.00 N ATOM 16 CA VAL A 69 -1.905 -7.272 -2.690 1.00 0.00 C ATOM 17 C VAL A 69 -0.572 -7.294 -3.454 1.00 0.00 C ATOM 18 O VAL A 69 0.371 -6.622 -3.087 1.00 0.00 O ATOM 19 CB VAL A 69 -1.931 -8.360 -1.599 1.00 0.00 C ATOM 20 CG1 VAL A 69 -2.400 -9.685 -2.205 1.00 0.00 C ATOM 21 CG2 VAL A 69 -0.534 -8.551 -0.998 1.00 0.00 C ATOM 0 H VAL A 69 -2.707 -7.870 -4.568 1.00 0.00 H new ATOM 0 HA VAL A 69 -2.025 -6.300 -2.212 1.00 0.00 H new ATOM 0 HB VAL A 69 -2.618 -8.046 -0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -2.418 -10.453 -1.432 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -3.402 -9.562 -2.617 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -1.715 -9.985 -2.998 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.571 -9.323 -0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.161 -8.852 -1.782 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -0.197 -7.614 -0.555 1.00 0.00 H new ATOM 31 N LEU A 70 -0.506 -8.089 -4.494 1.00 0.00 N ATOM 32 CA LEU A 70 0.742 -8.221 -5.323 1.00 0.00 C ATOM 33 C LEU A 70 1.542 -6.914 -5.340 1.00 0.00 C ATOM 34 O LEU A 70 2.754 -6.922 -5.425 1.00 0.00 O ATOM 35 CB LEU A 70 0.359 -8.583 -6.767 1.00 0.00 C ATOM 36 CG LEU A 70 -0.780 -9.602 -6.769 1.00 0.00 C ATOM 37 CD1 LEU A 70 -1.040 -10.070 -8.201 1.00 0.00 C ATOM 38 CD2 LEU A 70 -0.403 -10.804 -5.901 1.00 0.00 C ATOM 0 H LEU A 70 -1.283 -8.668 -4.814 1.00 0.00 H new ATOM 0 HA LEU A 70 1.359 -9.003 -4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 70 0.056 -7.686 -7.307 1.00 0.00 H new ATOM 0 HB3 LEU A 70 1.224 -8.992 -7.289 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.680 -9.137 -6.366 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -1.852 -10.797 -8.204 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -1.315 -9.215 -8.819 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.138 -10.532 -8.602 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.219 -11.527 -5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 70 0.498 -11.271 -6.298 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -0.219 -10.472 -4.879 1.00 0.00 H new ATOM 50 N SER A 71 0.882 -5.794 -5.257 1.00 0.00 N ATOM 51 CA SER A 71 1.620 -4.505 -5.266 1.00 0.00 C ATOM 52 C SER A 71 0.726 -3.385 -4.762 1.00 0.00 C ATOM 53 O SER A 71 -0.372 -3.174 -5.237 1.00 0.00 O ATOM 54 CB SER A 71 2.102 -4.187 -6.681 1.00 0.00 C ATOM 55 OG SER A 71 3.139 -5.091 -7.035 1.00 0.00 O ATOM 0 H SER A 71 -0.132 -5.717 -5.184 1.00 0.00 H new ATOM 0 HA SER A 71 2.484 -4.592 -4.607 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.275 -4.269 -7.387 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.465 -3.160 -6.732 1.00 0.00 H new ATOM 0 HG SER A 71 3.440 -5.573 -6.236 1.00 0.00 H new ATOM 61 N VAL A 72 1.206 -2.670 -3.788 1.00 0.00 N ATOM 62 CA VAL A 72 0.423 -1.548 -3.206 1.00 0.00 C ATOM 63 C VAL A 72 0.836 -0.231 -3.870 1.00 0.00 C ATOM 64 O VAL A 72 0.005 0.519 -4.340 1.00 0.00 O ATOM 65 CB VAL A 72 0.686 -1.487 -1.700 1.00 0.00 C ATOM 66 CG1 VAL A 72 0.220 -2.796 -1.058 1.00 0.00 C ATOM 67 CG2 VAL A 72 2.185 -1.289 -1.428 1.00 0.00 C ATOM 0 H VAL A 72 2.122 -2.817 -3.363 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.641 -1.707 -3.381 1.00 0.00 H new ATOM 0 HB VAL A 72 0.138 -0.646 -1.274 1.00 0.00 H new ATOM 0 HG11 VAL A 72 0.404 -2.760 0.016 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.846 -2.931 -1.239 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.770 -3.631 -1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.357 -1.247 -0.352 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.745 -2.122 -1.853 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.518 -0.357 -1.885 1.00 0.00 H new ATOM 77 N GLY A 73 2.108 0.057 -3.922 1.00 0.00 N ATOM 78 CA GLY A 73 2.561 1.326 -4.563 1.00 0.00 C ATOM 79 C GLY A 73 1.905 1.475 -5.934 1.00 0.00 C ATOM 80 O GLY A 73 1.989 2.514 -6.558 1.00 0.00 O ATOM 0 H GLY A 73 2.853 -0.531 -3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.302 2.176 -3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.646 1.325 -4.667 1.00 0.00 H new ATOM 84 N GLY A 74 1.257 0.449 -6.411 1.00 0.00 N ATOM 85 CA GLY A 74 0.600 0.537 -7.743 1.00 0.00 C ATOM 86 C GLY A 74 -0.684 1.361 -7.638 1.00 0.00 C ATOM 87 O GLY A 74 -0.867 2.333 -8.346 1.00 0.00 O ATOM 0 H GLY A 74 1.154 -0.447 -5.935 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.278 0.995 -8.463 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.371 -0.463 -8.112 1.00 0.00 H new ATOM 91 N GLN A 75 -1.581 0.979 -6.767 1.00 0.00 N ATOM 92 CA GLN A 75 -2.853 1.734 -6.631 1.00 0.00 C ATOM 93 C GLN A 75 -2.597 3.045 -5.890 1.00 0.00 C ATOM 94 O GLN A 75 -3.310 4.014 -6.059 1.00 0.00 O ATOM 95 CB GLN A 75 -3.869 0.888 -5.862 1.00 0.00 C ATOM 96 CG GLN A 75 -4.436 -0.188 -6.793 1.00 0.00 C ATOM 97 CD GLN A 75 -5.424 0.445 -7.769 1.00 0.00 C ATOM 98 OE1 GLN A 75 -6.403 1.043 -7.366 1.00 0.00 O ATOM 99 NE2 GLN A 75 -5.203 0.337 -9.050 1.00 0.00 N ATOM 0 H GLN A 75 -1.484 0.176 -6.146 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.250 1.958 -7.621 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.394 0.424 -4.998 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.673 1.519 -5.483 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.627 -0.671 -7.341 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.933 -0.963 -6.209 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.381 -0.165 -9.385 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.852 0.755 -9.717 1.00 0.00 H new ATOM 108 N VAL A 76 -1.584 3.086 -5.073 1.00 0.00 N ATOM 109 CA VAL A 76 -1.285 4.336 -4.325 1.00 0.00 C ATOM 110 C VAL A 76 -0.699 5.365 -5.292 1.00 0.00 C ATOM 111 O VAL A 76 -1.276 6.411 -5.518 1.00 0.00 O ATOM 112 CB VAL A 76 -0.279 4.045 -3.211 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.120 5.285 -2.331 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.779 2.874 -2.354 1.00 0.00 C ATOM 0 H VAL A 76 -0.950 2.308 -4.891 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.201 4.726 -3.881 1.00 0.00 H new ATOM 0 HB VAL A 76 0.682 3.784 -3.654 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.597 5.078 -1.537 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.239 6.117 -2.936 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.083 5.545 -1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.059 2.670 -1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.742 3.131 -1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.892 1.988 -2.979 1.00 0.00 H new ATOM 124 N ASN A 77 0.436 5.081 -5.877 1.00 0.00 N ATOM 125 CA ASN A 77 1.028 6.059 -6.837 1.00 0.00 C ATOM 126 C ASN A 77 -0.042 6.437 -7.867 1.00 0.00 C ATOM 127 O ASN A 77 -0.140 7.562 -8.307 1.00 0.00 O ATOM 128 CB ASN A 77 2.258 5.433 -7.531 1.00 0.00 C ATOM 129 CG ASN A 77 1.838 4.575 -8.738 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.013 3.374 -8.736 1.00 0.00 O ATOM 131 ND2 ASN A 77 1.294 5.151 -9.775 1.00 0.00 N ATOM 0 H ASN A 77 0.973 4.225 -5.734 1.00 0.00 H new ATOM 0 HA ASN A 77 1.357 6.955 -6.310 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.934 6.222 -7.860 1.00 0.00 H new ATOM 0 HB3 ASN A 77 2.808 4.819 -6.818 1.00 0.00 H new ATOM 0 HD21 ASN A 77 1.017 4.592 -10.582 1.00 0.00 H new ATOM 0 HD22 ASN A 77 1.146 6.160 -9.779 1.00 0.00 H new ATOM 138 N LEU A 78 -0.846 5.489 -8.241 1.00 0.00 N ATOM 139 CA LEU A 78 -1.924 5.756 -9.229 1.00 0.00 C ATOM 140 C LEU A 78 -2.946 6.706 -8.598 1.00 0.00 C ATOM 141 O LEU A 78 -3.418 7.630 -9.224 1.00 0.00 O ATOM 142 CB LEU A 78 -2.563 4.403 -9.581 1.00 0.00 C ATOM 143 CG LEU A 78 -3.970 4.551 -10.177 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.905 5.382 -11.459 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.511 3.150 -10.499 1.00 0.00 C ATOM 0 H LEU A 78 -0.803 4.528 -7.901 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.541 6.226 -10.135 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.925 3.878 -10.292 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.616 3.786 -8.684 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.625 5.053 -9.465 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.906 5.484 -11.878 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.504 6.370 -11.232 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -3.258 4.885 -12.182 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.511 3.235 -10.924 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.852 2.662 -11.217 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.554 2.558 -9.585 1.00 0.00 H new ATOM 157 N LEU A 79 -3.295 6.476 -7.362 1.00 0.00 N ATOM 158 CA LEU A 79 -4.296 7.353 -6.689 1.00 0.00 C ATOM 159 C LEU A 79 -3.824 8.818 -6.726 1.00 0.00 C ATOM 160 O LEU A 79 -4.545 9.696 -7.150 1.00 0.00 O ATOM 161 CB LEU A 79 -4.475 6.878 -5.219 1.00 0.00 C ATOM 162 CG LEU A 79 -5.851 6.207 -4.988 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.006 7.164 -5.366 1.00 0.00 C ATOM 164 CD2 LEU A 79 -5.944 4.899 -5.801 1.00 0.00 C ATOM 0 H LEU A 79 -2.929 5.717 -6.787 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.252 7.289 -7.210 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.682 6.174 -4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.370 7.730 -4.548 1.00 0.00 H new ATOM 0 HG LEU A 79 -5.945 5.972 -3.928 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.961 6.667 -5.194 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.949 8.063 -4.753 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -6.923 7.437 -6.418 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -6.915 4.434 -5.632 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.827 5.121 -6.862 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.155 4.217 -5.484 1.00 0.00 H new ATOM 176 N ILE A 80 -2.635 9.093 -6.261 1.00 0.00 N ATOM 177 CA ILE A 80 -2.153 10.506 -6.252 1.00 0.00 C ATOM 178 C ILE A 80 -1.929 10.999 -7.694 1.00 0.00 C ATOM 179 O ILE A 80 -2.219 12.133 -8.008 1.00 0.00 O ATOM 180 CB ILE A 80 -0.860 10.614 -5.384 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.091 11.731 -5.889 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.113 9.275 -5.390 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.613 13.100 -5.917 1.00 0.00 C ATOM 0 H ILE A 80 -1.980 8.406 -5.889 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.908 11.152 -5.804 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.171 10.869 -4.371 1.00 0.00 H new ATOM 0 HG12 ILE A 80 0.967 11.784 -5.243 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.447 11.483 -6.889 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.788 9.358 -4.782 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.757 8.497 -4.979 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.162 9.016 -6.413 1.00 0.00 H new ATOM 0 HD11 ILE A 80 0.082 13.859 -6.276 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -1.474 13.053 -6.583 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -0.946 13.359 -4.912 1.00 0.00 H new ATOM 195 N GLN A 81 -1.423 10.175 -8.575 1.00 0.00 N ATOM 196 CA GLN A 81 -1.196 10.643 -9.976 1.00 0.00 C ATOM 197 C GLN A 81 -2.543 10.938 -10.653 1.00 0.00 C ATOM 198 O GLN A 81 -2.677 11.900 -11.378 1.00 0.00 O ATOM 199 CB GLN A 81 -0.434 9.560 -10.780 1.00 0.00 C ATOM 200 CG GLN A 81 1.093 9.760 -10.673 1.00 0.00 C ATOM 201 CD GLN A 81 1.605 9.175 -9.359 1.00 0.00 C ATOM 202 OE1 GLN A 81 2.441 8.292 -9.357 1.00 0.00 O ATOM 203 NE2 GLN A 81 1.133 9.628 -8.234 1.00 0.00 N ATOM 0 H GLN A 81 -1.159 9.208 -8.388 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.599 11.555 -9.951 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.701 8.571 -10.408 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.737 9.599 -11.826 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.591 9.278 -11.514 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.334 10.822 -10.726 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.432 10.369 -8.237 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.464 9.242 -7.350 1.00 0.00 H new ATOM 212 N GLN A 82 -3.534 10.115 -10.448 1.00 0.00 N ATOM 213 CA GLN A 82 -4.850 10.361 -11.106 1.00 0.00 C ATOM 214 C GLN A 82 -5.669 11.365 -10.287 1.00 0.00 C ATOM 215 O GLN A 82 -6.455 12.121 -10.824 1.00 0.00 O ATOM 216 CB GLN A 82 -5.613 9.015 -11.210 1.00 0.00 C ATOM 217 CG GLN A 82 -5.917 8.691 -12.670 1.00 0.00 C ATOM 218 CD GLN A 82 -6.906 9.718 -13.222 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.167 9.754 -14.408 1.00 0.00 O ATOM 220 NE2 GLN A 82 -7.470 10.564 -12.404 1.00 0.00 N ATOM 0 H GLN A 82 -3.491 9.286 -9.856 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.692 10.775 -12.102 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.017 8.216 -10.769 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -6.541 9.070 -10.642 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -4.998 8.703 -13.256 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -6.334 7.687 -12.752 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.251 10.534 -11.408 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.130 11.255 -12.760 1.00 0.00 H new ATOM 229 N ALA A 83 -5.520 11.357 -8.996 1.00 0.00 N ATOM 230 CA ALA A 83 -6.322 12.284 -8.160 1.00 0.00 C ATOM 231 C ALA A 83 -5.804 13.722 -8.273 1.00 0.00 C ATOM 232 O ALA A 83 -6.507 14.603 -8.727 1.00 0.00 O ATOM 233 CB ALA A 83 -6.263 11.834 -6.699 1.00 0.00 C ATOM 0 H ALA A 83 -4.879 10.750 -8.485 1.00 0.00 H new ATOM 0 HA ALA A 83 -7.352 12.262 -8.517 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.852 12.515 -6.085 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.667 10.825 -6.612 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -5.228 11.841 -6.358 1.00 0.00 H new ATOM 239 N ILE A 84 -4.589 13.975 -7.852 1.00 0.00 N ATOM 240 CA ILE A 84 -4.039 15.352 -7.914 1.00 0.00 C ATOM 241 C ILE A 84 -5.091 16.361 -7.438 1.00 0.00 C ATOM 242 O ILE A 84 -5.434 17.292 -8.139 1.00 0.00 O ATOM 243 CB ILE A 84 -3.622 15.680 -9.340 1.00 0.00 C ATOM 244 CG1 ILE A 84 -2.862 14.483 -9.930 1.00 0.00 C ATOM 245 CG2 ILE A 84 -2.713 16.907 -9.301 1.00 0.00 C ATOM 246 CD1 ILE A 84 -2.136 14.908 -11.206 1.00 0.00 C ATOM 0 H ILE A 84 -3.954 13.276 -7.466 1.00 0.00 H new ATOM 0 HA ILE A 84 -3.167 15.412 -7.262 1.00 0.00 H new ATOM 0 HB ILE A 84 -4.495 15.885 -9.959 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -2.145 14.102 -9.203 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -3.556 13.672 -10.149 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -2.401 17.161 -10.314 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -3.255 17.747 -8.867 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.834 16.689 -8.695 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -1.599 14.055 -11.620 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -2.862 15.268 -11.935 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -1.429 15.704 -10.974 1.00 0.00 H new ATOM 258 N ASP A 85 -5.603 16.183 -6.247 1.00 0.00 N ATOM 259 CA ASP A 85 -6.632 17.132 -5.723 1.00 0.00 C ATOM 260 C ASP A 85 -6.674 17.099 -4.182 1.00 0.00 C ATOM 261 O ASP A 85 -6.831 18.128 -3.556 1.00 0.00 O ATOM 262 CB ASP A 85 -8.019 16.773 -6.297 1.00 0.00 C ATOM 263 CG ASP A 85 -8.893 18.031 -6.382 1.00 0.00 C ATOM 264 OD1 ASP A 85 -8.788 18.735 -7.372 1.00 0.00 O ATOM 265 OD2 ASP A 85 -9.649 18.266 -5.454 1.00 0.00 O ATOM 0 H ASP A 85 -5.353 15.422 -5.615 1.00 0.00 H new ATOM 0 HA ASP A 85 -6.363 18.140 -6.037 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -7.909 16.329 -7.286 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -8.501 16.027 -5.665 1.00 0.00 H new ATOM 270 N PRO A 86 -6.541 15.943 -3.558 1.00 0.00 N ATOM 271 CA PRO A 86 -6.575 15.829 -2.082 1.00 0.00 C ATOM 272 C PRO A 86 -5.165 15.879 -1.481 1.00 0.00 C ATOM 273 O PRO A 86 -4.867 15.212 -0.509 1.00 0.00 O ATOM 274 CB PRO A 86 -7.229 14.459 -1.860 1.00 0.00 C ATOM 275 CG PRO A 86 -6.903 13.645 -3.094 1.00 0.00 C ATOM 276 CD PRO A 86 -6.345 14.617 -4.160 1.00 0.00 C ATOM 0 HA PRO A 86 -7.113 16.646 -1.602 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -6.840 13.980 -0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -8.307 14.556 -1.728 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -6.171 12.871 -2.860 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -7.794 13.139 -3.466 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -5.293 14.423 -4.367 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -6.879 14.524 -5.106 1.00 0.00 H new ATOM 284 N LYS A 87 -4.300 16.667 -2.054 1.00 0.00 N ATOM 285 CA LYS A 87 -2.913 16.769 -1.524 1.00 0.00 C ATOM 286 C LYS A 87 -2.977 17.124 -0.040 1.00 0.00 C ATOM 287 O LYS A 87 -2.093 16.802 0.728 1.00 0.00 O ATOM 288 CB LYS A 87 -2.160 17.864 -2.281 1.00 0.00 C ATOM 289 CG LYS A 87 -3.067 19.088 -2.436 1.00 0.00 C ATOM 290 CD LYS A 87 -2.228 20.305 -2.843 1.00 0.00 C ATOM 291 CE LYS A 87 -1.632 20.089 -4.239 1.00 0.00 C ATOM 292 NZ LYS A 87 -0.431 19.213 -4.135 1.00 0.00 N ATOM 0 H LYS A 87 -4.495 17.247 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 87 -2.393 15.820 -1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.252 18.136 -1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.852 17.499 -3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.831 18.893 -3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.586 19.289 -1.499 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -2.847 21.202 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -1.429 20.465 -2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -2.373 19.633 -4.896 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -1.360 21.047 -4.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 0.359 19.643 -4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -0.166 19.104 -3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -0.646 18.280 -4.540 1.00 0.00 H new ATOM 306 N ASN A 88 -4.022 17.784 0.366 1.00 0.00 N ATOM 307 CA ASN A 88 -4.159 18.165 1.797 1.00 0.00 C ATOM 308 C ASN A 88 -4.590 16.926 2.597 1.00 0.00 C ATOM 309 O ASN A 88 -3.838 16.393 3.390 1.00 0.00 O ATOM 310 CB ASN A 88 -5.204 19.308 1.899 1.00 0.00 C ATOM 311 CG ASN A 88 -6.155 19.114 3.090 1.00 0.00 C ATOM 312 OD1 ASN A 88 -5.920 19.635 4.163 1.00 0.00 O ATOM 313 ND2 ASN A 88 -7.225 18.380 2.939 1.00 0.00 N ATOM 0 H ASN A 88 -4.792 18.078 -0.235 1.00 0.00 H new ATOM 0 HA ASN A 88 -3.215 18.522 2.209 1.00 0.00 H new ATOM 0 HB2 ASN A 88 -4.688 20.263 1.999 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -5.783 19.353 0.977 1.00 0.00 H new ATOM 0 HD21 ASN A 88 -7.864 18.243 3.722 1.00 0.00 H new ATOM 0 HD22 ASN A 88 -7.421 17.943 2.038 1.00 0.00 H new ATOM 320 N LEU A 89 -5.793 16.471 2.393 1.00 0.00 N ATOM 321 CA LEU A 89 -6.281 15.279 3.138 1.00 0.00 C ATOM 322 C LEU A 89 -5.246 14.158 3.037 1.00 0.00 C ATOM 323 O LEU A 89 -5.165 13.298 3.892 1.00 0.00 O ATOM 324 CB LEU A 89 -7.620 14.821 2.539 1.00 0.00 C ATOM 325 CG LEU A 89 -8.049 13.449 3.140 1.00 0.00 C ATOM 326 CD1 LEU A 89 -9.560 13.436 3.405 1.00 0.00 C ATOM 327 CD2 LEU A 89 -7.718 12.310 2.163 1.00 0.00 C ATOM 0 H LEU A 89 -6.463 16.876 1.739 1.00 0.00 H new ATOM 0 HA LEU A 89 -6.428 15.532 4.188 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -8.388 15.568 2.739 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -7.530 14.738 1.456 1.00 0.00 H new ATOM 0 HG LEU A 89 -7.505 13.305 4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -9.847 12.472 3.825 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -9.813 14.228 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -10.095 13.598 2.469 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -8.024 11.358 2.597 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -8.250 12.469 1.225 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -6.645 12.294 1.973 1.00 0.00 H new ATOM 339 N SER A 90 -4.457 14.156 2.000 1.00 0.00 N ATOM 340 CA SER A 90 -3.434 13.088 1.848 1.00 0.00 C ATOM 341 C SER A 90 -2.247 13.373 2.772 1.00 0.00 C ATOM 342 O SER A 90 -1.824 12.525 3.529 1.00 0.00 O ATOM 343 CB SER A 90 -2.953 13.041 0.398 1.00 0.00 C ATOM 344 OG SER A 90 -2.132 14.172 0.137 1.00 0.00 O ATOM 0 H SER A 90 -4.477 14.848 1.251 1.00 0.00 H new ATOM 0 HA SER A 90 -3.876 12.128 2.115 1.00 0.00 H new ATOM 0 HB2 SER A 90 -2.394 12.123 0.218 1.00 0.00 H new ATOM 0 HB3 SER A 90 -3.806 13.033 -0.280 1.00 0.00 H new ATOM 0 HG SER A 90 -1.228 13.873 -0.094 1.00 0.00 H new ATOM 350 N ARG A 91 -1.702 14.558 2.719 1.00 0.00 N ATOM 351 CA ARG A 91 -0.542 14.879 3.598 1.00 0.00 C ATOM 352 C ARG A 91 -0.877 14.488 5.041 1.00 0.00 C ATOM 353 O ARG A 91 -0.007 14.140 5.815 1.00 0.00 O ATOM 354 CB ARG A 91 -0.235 16.383 3.521 1.00 0.00 C ATOM 355 CG ARG A 91 0.602 16.680 2.271 1.00 0.00 C ATOM 356 CD ARG A 91 0.797 18.191 2.131 1.00 0.00 C ATOM 357 NE ARG A 91 -0.468 18.816 1.649 1.00 0.00 N ATOM 358 CZ ARG A 91 -0.459 20.037 1.190 1.00 0.00 C ATOM 359 NH1 ARG A 91 -1.566 20.585 0.768 1.00 0.00 N ATOM 360 NH2 ARG A 91 0.657 20.714 1.154 1.00 0.00 N ATOM 0 H ARG A 91 -2.008 15.315 2.108 1.00 0.00 H new ATOM 0 HA ARG A 91 0.334 14.321 3.266 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -1.164 16.952 3.491 1.00 0.00 H new ATOM 0 HB3 ARG A 91 0.304 16.700 4.414 1.00 0.00 H new ATOM 0 HG2 ARG A 91 1.570 16.183 2.343 1.00 0.00 H new ATOM 0 HG3 ARG A 91 0.105 16.284 1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 91 1.084 18.621 3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 91 1.607 18.400 1.432 1.00 0.00 H new ATOM 0 HE ARG A 91 -1.341 18.289 1.678 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -2.439 20.058 0.797 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -1.558 21.540 0.409 1.00 0.00 H new ATOM 0 HH21 ARG A 91 1.523 20.288 1.485 1.00 0.00 H new ATOM 0 HH22 ARG A 91 0.663 21.669 0.795 1.00 0.00 H new ATOM 374 N LEU A 92 -2.128 14.537 5.411 1.00 0.00 N ATOM 375 CA LEU A 92 -2.497 14.158 6.806 1.00 0.00 C ATOM 376 C LEU A 92 -2.042 12.722 7.072 1.00 0.00 C ATOM 377 O LEU A 92 -1.674 12.373 8.176 1.00 0.00 O ATOM 378 CB LEU A 92 -4.014 14.253 6.995 1.00 0.00 C ATOM 379 CG LEU A 92 -4.503 15.670 6.668 1.00 0.00 C ATOM 380 CD1 LEU A 92 -6.022 15.736 6.860 1.00 0.00 C ATOM 381 CD2 LEU A 92 -3.822 16.690 7.599 1.00 0.00 C ATOM 0 H LEU A 92 -2.905 14.820 4.814 1.00 0.00 H new ATOM 0 HA LEU A 92 -2.010 14.839 7.504 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -4.514 13.530 6.350 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -4.276 13.998 8.022 1.00 0.00 H new ATOM 0 HG LEU A 92 -4.251 15.909 5.635 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -6.375 16.741 6.629 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -6.504 15.020 6.194 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -6.269 15.494 7.894 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -4.175 17.693 7.360 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -4.067 16.457 8.635 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -2.742 16.643 7.462 1.00 0.00 H new ATOM 393 N PHE A 93 -2.059 11.886 6.070 1.00 0.00 N ATOM 394 CA PHE A 93 -1.622 10.477 6.275 1.00 0.00 C ATOM 395 C PHE A 93 -0.115 10.473 6.572 1.00 0.00 C ATOM 396 O PHE A 93 0.598 11.367 6.161 1.00 0.00 O ATOM 397 CB PHE A 93 -1.910 9.655 5.006 1.00 0.00 C ATOM 398 CG PHE A 93 -3.347 9.172 5.016 1.00 0.00 C ATOM 399 CD1 PHE A 93 -4.394 10.093 5.149 1.00 0.00 C ATOM 400 CD2 PHE A 93 -3.632 7.804 4.895 1.00 0.00 C ATOM 401 CE1 PHE A 93 -5.721 9.649 5.161 1.00 0.00 C ATOM 402 CE2 PHE A 93 -4.960 7.361 4.908 1.00 0.00 C ATOM 403 CZ PHE A 93 -6.004 8.283 5.041 1.00 0.00 C ATOM 0 H PHE A 93 -2.356 12.117 5.122 1.00 0.00 H new ATOM 0 HA PHE A 93 -2.165 10.033 7.109 1.00 0.00 H new ATOM 0 HB2 PHE A 93 -1.728 10.263 4.120 1.00 0.00 H new ATOM 0 HB3 PHE A 93 -1.232 8.803 4.953 1.00 0.00 H new ATOM 0 HD1 PHE A 93 -4.177 11.147 5.242 1.00 0.00 H new ATOM 0 HD2 PHE A 93 -2.827 7.092 4.792 1.00 0.00 H new ATOM 0 HE1 PHE A 93 -6.527 10.360 5.263 1.00 0.00 H new ATOM 0 HE2 PHE A 93 -5.179 6.307 4.815 1.00 0.00 H new ATOM 0 HZ PHE A 93 -7.028 7.941 5.051 1.00 0.00 H new ATOM 413 N PRO A 94 0.371 9.484 7.283 1.00 0.00 N ATOM 414 CA PRO A 94 1.820 9.391 7.631 1.00 0.00 C ATOM 415 C PRO A 94 2.691 8.952 6.446 1.00 0.00 C ATOM 416 O PRO A 94 3.895 9.066 6.487 1.00 0.00 O ATOM 417 CB PRO A 94 1.845 8.334 8.743 1.00 0.00 C ATOM 418 CG PRO A 94 0.690 7.440 8.432 1.00 0.00 C ATOM 419 CD PRO A 94 -0.393 8.346 7.838 1.00 0.00 C ATOM 0 HA PRO A 94 2.229 10.357 7.928 1.00 0.00 H new ATOM 0 HB2 PRO A 94 2.785 7.782 8.746 1.00 0.00 H new ATOM 0 HB3 PRO A 94 1.740 8.790 9.727 1.00 0.00 H new ATOM 0 HG2 PRO A 94 0.978 6.661 7.726 1.00 0.00 H new ATOM 0 HG3 PRO A 94 0.331 6.939 9.331 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -0.966 7.833 7.065 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -1.103 8.672 8.597 1.00 0.00 H new ATOM 427 N GLY A 95 2.100 8.441 5.400 1.00 0.00 N ATOM 428 CA GLY A 95 2.914 7.986 4.229 1.00 0.00 C ATOM 429 C GLY A 95 3.517 9.191 3.496 1.00 0.00 C ATOM 430 O GLY A 95 4.365 9.044 2.639 1.00 0.00 O ATOM 0 H GLY A 95 1.092 8.318 5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 95 3.710 7.323 4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 95 2.289 7.412 3.545 1.00 0.00 H new ATOM 434 N TRP A 96 3.079 10.377 3.816 1.00 0.00 N ATOM 435 CA TRP A 96 3.614 11.597 3.134 1.00 0.00 C ATOM 436 C TRP A 96 4.840 12.128 3.889 1.00 0.00 C ATOM 437 O TRP A 96 5.498 13.051 3.451 1.00 0.00 O ATOM 438 CB TRP A 96 2.525 12.677 3.102 1.00 0.00 C ATOM 439 CG TRP A 96 1.526 12.358 2.033 1.00 0.00 C ATOM 440 CD1 TRP A 96 0.673 11.307 2.052 1.00 0.00 C ATOM 441 CD2 TRP A 96 1.261 13.077 0.793 1.00 0.00 C ATOM 442 NE1 TRP A 96 -0.096 11.335 0.901 1.00 0.00 N ATOM 443 CE2 TRP A 96 0.230 12.405 0.095 1.00 0.00 C ATOM 444 CE3 TRP A 96 1.810 14.234 0.213 1.00 0.00 C ATOM 445 CZ2 TRP A 96 -0.239 12.865 -1.136 1.00 0.00 C ATOM 446 CZ3 TRP A 96 1.341 14.699 -1.026 1.00 0.00 C ATOM 447 CH2 TRP A 96 0.318 14.016 -1.699 1.00 0.00 C ATOM 0 H TRP A 96 2.369 10.558 4.525 1.00 0.00 H new ATOM 0 HA TRP A 96 3.909 11.339 2.117 1.00 0.00 H new ATOM 0 HB2 TRP A 96 2.029 12.735 4.071 1.00 0.00 H new ATOM 0 HB3 TRP A 96 2.973 13.653 2.914 1.00 0.00 H new ATOM 0 HD1 TRP A 96 0.604 10.568 2.836 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -0.816 10.648 0.677 1.00 0.00 H new ATOM 0 HE3 TRP A 96 2.597 14.768 0.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -1.027 12.335 -1.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 1.771 15.588 -1.463 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -0.039 14.379 -2.651 1.00 0.00 H new ATOM 458 N LYS A 97 5.136 11.570 5.029 1.00 0.00 N ATOM 459 CA LYS A 97 6.299 12.053 5.834 1.00 0.00 C ATOM 460 C LYS A 97 7.562 12.148 4.980 1.00 0.00 C ATOM 461 O LYS A 97 8.479 12.875 5.309 1.00 0.00 O ATOM 462 CB LYS A 97 6.552 11.090 7.006 1.00 0.00 C ATOM 463 CG LYS A 97 6.544 9.613 6.529 1.00 0.00 C ATOM 464 CD LYS A 97 7.975 9.119 6.237 1.00 0.00 C ATOM 465 CE LYS A 97 7.920 8.025 5.168 1.00 0.00 C ATOM 466 NZ LYS A 97 9.295 7.520 4.894 1.00 0.00 N ATOM 0 H LYS A 97 4.620 10.794 5.443 1.00 0.00 H new ATOM 0 HA LYS A 97 6.060 13.048 6.210 1.00 0.00 H new ATOM 0 HB2 LYS A 97 7.511 11.320 7.469 1.00 0.00 H new ATOM 0 HB3 LYS A 97 5.787 11.233 7.769 1.00 0.00 H new ATOM 0 HG2 LYS A 97 6.087 8.983 7.292 1.00 0.00 H new ATOM 0 HG3 LYS A 97 5.933 9.520 5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 97 8.596 9.947 5.896 1.00 0.00 H new ATOM 0 HD3 LYS A 97 8.432 8.732 7.148 1.00 0.00 H new ATOM 0 HE2 LYS A 97 7.282 7.207 5.503 1.00 0.00 H new ATOM 0 HE3 LYS A 97 7.478 8.419 4.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 9.414 7.375 3.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 9.993 8.214 5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 9.439 6.617 5.390 1.00 0.00 H new ATOM 480 N ALA A 98 7.633 11.414 3.898 1.00 0.00 N ATOM 481 CA ALA A 98 8.845 11.447 3.031 1.00 0.00 C ATOM 482 C ALA A 98 8.481 12.032 1.676 1.00 0.00 C ATOM 483 O ALA A 98 9.333 12.468 0.926 1.00 0.00 O ATOM 484 CB ALA A 98 9.353 10.021 2.831 1.00 0.00 C ATOM 0 H ALA A 98 6.894 10.788 3.577 1.00 0.00 H new ATOM 0 HA ALA A 98 9.615 12.058 3.502 1.00 0.00 H new ATOM 0 HB1 ALA A 98 10.240 10.036 2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 98 9.605 9.586 3.798 1.00 0.00 H new ATOM 0 HB3 ALA A 98 8.577 9.422 2.355 1.00 0.00 H new ATOM 490 N TRP A 99 7.227 12.020 1.340 1.00 0.00 N ATOM 491 CA TRP A 99 6.819 12.549 0.017 1.00 0.00 C ATOM 492 C TRP A 99 6.904 14.077 0.020 1.00 0.00 C ATOM 493 O TRP A 99 6.835 14.714 -1.012 1.00 0.00 O ATOM 494 CB TRP A 99 5.386 12.119 -0.304 1.00 0.00 C ATOM 495 CG TRP A 99 5.234 10.630 -0.157 1.00 0.00 C ATOM 496 CD1 TRP A 99 6.235 9.747 0.101 1.00 0.00 C ATOM 497 CD2 TRP A 99 4.016 9.838 -0.265 1.00 0.00 C ATOM 498 NE1 TRP A 99 5.701 8.473 0.163 1.00 0.00 N ATOM 499 CE2 TRP A 99 4.341 8.477 -0.056 1.00 0.00 C ATOM 500 CE3 TRP A 99 2.673 10.165 -0.520 1.00 0.00 C ATOM 501 CZ2 TRP A 99 3.368 7.478 -0.098 1.00 0.00 C ATOM 502 CZ3 TRP A 99 1.691 9.162 -0.564 1.00 0.00 C ATOM 503 CH2 TRP A 99 2.039 7.820 -0.353 1.00 0.00 C ATOM 0 H TRP A 99 6.468 11.667 1.923 1.00 0.00 H new ATOM 0 HA TRP A 99 7.491 12.149 -0.743 1.00 0.00 H new ATOM 0 HB2 TRP A 99 4.690 12.628 0.362 1.00 0.00 H new ATOM 0 HB3 TRP A 99 5.130 12.417 -1.321 1.00 0.00 H new ATOM 0 HD1 TRP A 99 7.276 9.999 0.235 1.00 0.00 H new ATOM 0 HE1 TRP A 99 6.248 7.632 0.348 1.00 0.00 H new ATOM 0 HE3 TRP A 99 2.394 11.196 -0.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 3.642 6.446 0.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 0.662 9.426 -0.761 1.00 0.00 H new ATOM 0 HH2 TRP A 99 1.280 7.052 -0.388 1.00 0.00 H new ATOM 514 N VAL A 100 7.055 14.670 1.172 1.00 0.00 N ATOM 515 CA VAL A 100 7.144 16.151 1.239 1.00 0.00 C ATOM 516 C VAL A 100 8.232 16.638 0.279 1.00 0.00 C ATOM 517 O VAL A 100 8.977 15.806 -0.212 1.00 0.00 O ATOM 518 CB VAL A 100 7.493 16.565 2.668 1.00 0.00 C ATOM 519 CG1 VAL A 100 6.260 16.411 3.561 1.00 0.00 C ATOM 520 CG2 VAL A 100 8.621 15.673 3.198 1.00 0.00 C ATOM 521 OXT VAL A 100 8.301 17.835 0.050 1.00 0.00 O ATOM 0 H VAL A 100 7.120 14.190 2.070 1.00 0.00 H new ATOM 0 HA VAL A 100 6.190 16.594 0.954 1.00 0.00 H new ATOM 0 HB VAL A 100 7.818 17.605 2.674 1.00 0.00 H new ATOM 0 HG11 VAL A 100 6.510 16.706 4.580 1.00 0.00 H new ATOM 0 HG12 VAL A 100 5.457 17.046 3.186 1.00 0.00 H new ATOM 0 HG13 VAL A 100 5.934 15.371 3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 100 8.870 15.968 4.217 1.00 0.00 H new ATOM 0 HG22 VAL A 100 8.296 14.633 3.191 1.00 0.00 H new ATOM 0 HG23 VAL A 100 9.500 15.783 2.563 1.00 0.00 H new TER 531 VAL A 100