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= -0.128 F(o=-3.6,f=-2.3) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -2.13 F(o=-5.8!,f=-2.3) USER MOD Single : A 68 THR OG1 : rot 24:sc= 0.211 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN :FLIP amide:sc= -0.199 F(o=-0.73,f=-0.2) USER MOD Single : A 82 GLN : amide:sc= -2.52! C(o=-2.5!,f=-3.3!) USER MOD Single : A 87 LYS NZ :NH3+ -165:sc= -2.06 (180deg=-2.43) USER MOD Single : A 88 ASN :FLIP amide:sc= -1.41! C(o=-13!,f=-1.4!) USER MOD Single : A 90 SER OG : rot 180:sc= -1.08 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 1.277 -5.121 -13.008 1.00 0.00 N ATOM 2 CA THR A 68 1.479 -5.128 -11.531 1.00 0.00 C ATOM 3 C THR A 68 0.800 -6.366 -10.938 1.00 0.00 C ATOM 4 O THR A 68 0.086 -7.076 -11.619 1.00 0.00 O ATOM 5 CB THR A 68 0.857 -3.862 -10.932 1.00 0.00 C ATOM 6 OG1 THR A 68 1.355 -2.724 -11.623 1.00 0.00 O ATOM 7 CG2 THR A 68 1.213 -3.753 -9.448 1.00 0.00 C ATOM 0 HA THR A 68 2.544 -5.152 -11.301 1.00 0.00 H new ATOM 0 HB THR A 68 -0.227 -3.912 -11.034 1.00 0.00 H new ATOM 0 HG1 THR A 68 1.654 -2.989 -12.518 1.00 0.00 H new ATOM 0 HG21 THR A 68 0.766 -2.850 -9.032 1.00 0.00 H new ATOM 0 HG22 THR A 68 0.831 -4.625 -8.917 1.00 0.00 H new ATOM 0 HG23 THR A 68 2.296 -3.706 -9.336 1.00 0.00 H new ATOM 15 N VAL A 69 1.015 -6.635 -9.677 1.00 0.00 N ATOM 16 CA VAL A 69 0.379 -7.827 -9.056 1.00 0.00 C ATOM 17 C VAL A 69 0.368 -7.685 -7.530 1.00 0.00 C ATOM 18 O VAL A 69 1.398 -7.624 -6.889 1.00 0.00 O ATOM 19 CB VAL A 69 1.149 -9.093 -9.458 1.00 0.00 C ATOM 20 CG1 VAL A 69 2.629 -8.955 -9.079 1.00 0.00 C ATOM 21 CG2 VAL A 69 0.545 -10.307 -8.742 1.00 0.00 C ATOM 0 H VAL A 69 1.602 -6.081 -9.054 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.649 -7.905 -9.409 1.00 0.00 H new ATOM 0 HB VAL A 69 1.072 -9.229 -10.537 1.00 0.00 H new ATOM 0 HG11 VAL A 69 3.165 -9.859 -9.369 1.00 0.00 H new ATOM 0 HG12 VAL A 69 3.059 -8.097 -9.596 1.00 0.00 H new ATOM 0 HG13 VAL A 69 2.717 -8.811 -8.002 1.00 0.00 H new ATOM 0 HG21 VAL A 69 1.091 -11.206 -9.027 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.616 -10.166 -7.664 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -0.502 -10.413 -9.026 1.00 0.00 H new ATOM 31 N LEU A 70 -0.800 -7.634 -6.948 1.00 0.00 N ATOM 32 CA LEU A 70 -0.906 -7.502 -5.464 1.00 0.00 C ATOM 33 C LEU A 70 -0.036 -6.345 -4.964 1.00 0.00 C ATOM 34 O LEU A 70 0.082 -6.122 -3.775 1.00 0.00 O ATOM 35 CB LEU A 70 -0.450 -8.803 -4.800 1.00 0.00 C ATOM 36 CG LEU A 70 -1.209 -9.992 -5.403 1.00 0.00 C ATOM 37 CD1 LEU A 70 -0.649 -11.293 -4.822 1.00 0.00 C ATOM 38 CD2 LEU A 70 -2.706 -9.883 -5.069 1.00 0.00 C ATOM 0 H LEU A 70 -1.692 -7.678 -7.440 1.00 0.00 H new ATOM 0 HA LEU A 70 -1.945 -7.299 -5.205 1.00 0.00 H new ATOM 0 HB2 LEU A 70 0.623 -8.936 -4.940 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.627 -8.755 -3.726 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.085 -9.988 -6.486 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -1.185 -12.142 -5.247 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.410 -11.374 -5.065 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.773 -11.291 -3.739 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -3.238 -10.731 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -2.838 -9.884 -3.987 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -3.104 -8.956 -5.482 1.00 0.00 H new ATOM 50 N SER A 71 0.569 -5.598 -5.849 1.00 0.00 N ATOM 51 CA SER A 71 1.414 -4.459 -5.409 1.00 0.00 C ATOM 52 C SER A 71 0.521 -3.246 -5.193 1.00 0.00 C ATOM 53 O SER A 71 0.043 -2.626 -6.121 1.00 0.00 O ATOM 54 CB SER A 71 2.494 -4.166 -6.462 1.00 0.00 C ATOM 55 OG SER A 71 3.719 -3.874 -5.802 1.00 0.00 O ATOM 0 H SER A 71 0.512 -5.731 -6.859 1.00 0.00 H new ATOM 0 HA SER A 71 1.918 -4.705 -4.474 1.00 0.00 H new ATOM 0 HB2 SER A 71 2.618 -5.024 -7.123 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.193 -3.324 -7.086 1.00 0.00 H new ATOM 0 HG SER A 71 4.413 -3.688 -6.468 1.00 0.00 H new ATOM 61 N VAL A 72 0.287 -2.929 -3.964 1.00 0.00 N ATOM 62 CA VAL A 72 -0.584 -1.783 -3.636 1.00 0.00 C ATOM 63 C VAL A 72 0.194 -0.475 -3.784 1.00 0.00 C ATOM 64 O VAL A 72 -0.314 0.497 -4.305 1.00 0.00 O ATOM 65 CB VAL A 72 -1.056 -1.959 -2.201 1.00 0.00 C ATOM 66 CG1 VAL A 72 -1.758 -3.312 -2.073 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.151 -1.925 -1.258 1.00 0.00 C ATOM 0 H VAL A 72 0.668 -3.423 -3.157 1.00 0.00 H new ATOM 0 HA VAL A 72 -1.438 -1.743 -4.312 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.744 -1.155 -1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -2.101 -3.449 -1.047 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -2.613 -3.344 -2.748 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -1.061 -4.109 -2.332 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -0.187 -2.051 -0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 72 0.837 -2.732 -1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 72 0.663 -0.968 -1.357 1.00 0.00 H new ATOM 77 N GLY A 73 1.422 -0.444 -3.335 1.00 0.00 N ATOM 78 CA GLY A 73 2.239 0.803 -3.448 1.00 0.00 C ATOM 79 C GLY A 73 2.055 1.426 -4.834 1.00 0.00 C ATOM 80 O GLY A 73 2.187 2.621 -5.011 1.00 0.00 O ATOM 0 H GLY A 73 1.897 -1.231 -2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.940 1.514 -2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.291 0.575 -3.280 1.00 0.00 H new ATOM 84 N GLY A 74 1.744 0.626 -5.817 1.00 0.00 N ATOM 85 CA GLY A 74 1.545 1.177 -7.187 1.00 0.00 C ATOM 86 C GLY A 74 0.160 1.805 -7.287 1.00 0.00 C ATOM 87 O GLY A 74 -0.024 2.824 -7.923 1.00 0.00 O ATOM 0 H GLY A 74 1.619 -0.383 -5.731 1.00 0.00 H new ATOM 0 HA2 GLY A 74 2.310 1.922 -7.405 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.651 0.385 -7.928 1.00 0.00 H new ATOM 91 N GLN A 75 -0.818 1.223 -6.651 1.00 0.00 N ATOM 92 CA GLN A 75 -2.175 1.815 -6.705 1.00 0.00 C ATOM 93 C GLN A 75 -2.116 3.155 -5.983 1.00 0.00 C ATOM 94 O GLN A 75 -2.897 4.050 -6.232 1.00 0.00 O ATOM 95 CB GLN A 75 -3.176 0.872 -6.021 1.00 0.00 C ATOM 96 CG GLN A 75 -3.639 -0.212 -7.020 1.00 0.00 C ATOM 97 CD GLN A 75 -4.010 -1.493 -6.266 1.00 0.00 C ATOM 98 OE1 GLN A 75 -3.073 -2.356 -5.984 1.00 0.00 O flip ATOM 99 NE2 GLN A 75 -5.158 -1.707 -5.933 1.00 0.00 N flip ATOM 0 H GLN A 75 -0.734 0.368 -6.101 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.501 1.959 -7.735 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.714 0.405 -5.151 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.035 1.438 -5.660 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.497 0.147 -7.588 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.846 -0.419 -7.738 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -5.888 -1.030 -6.155 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.392 -2.564 -5.431 1.00 0.00 H new ATOM 108 N VAL A 76 -1.161 3.303 -5.107 1.00 0.00 N ATOM 109 CA VAL A 76 -1.005 4.586 -4.383 1.00 0.00 C ATOM 110 C VAL A 76 -0.428 5.601 -5.364 1.00 0.00 C ATOM 111 O VAL A 76 -0.917 6.708 -5.492 1.00 0.00 O ATOM 112 CB VAL A 76 -0.052 4.397 -3.203 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.016 5.674 -2.362 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.543 3.233 -2.340 1.00 0.00 C ATOM 0 H VAL A 76 -0.480 2.583 -4.863 1.00 0.00 H new ATOM 0 HA VAL A 76 -1.964 4.933 -3.998 1.00 0.00 H new ATOM 0 HB VAL A 76 0.950 4.182 -3.575 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.664 5.537 -1.521 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.330 6.505 -2.977 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.016 5.891 -1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 76 0.134 3.094 -1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.544 3.452 -1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.569 2.322 -2.938 1.00 0.00 H new ATOM 124 N ASN A 77 0.596 5.220 -6.085 1.00 0.00 N ATOM 125 CA ASN A 77 1.184 6.151 -7.079 1.00 0.00 C ATOM 126 C ASN A 77 0.075 6.588 -8.038 1.00 0.00 C ATOM 127 O ASN A 77 -0.125 7.757 -8.303 1.00 0.00 O ATOM 128 CB ASN A 77 2.282 5.431 -7.864 1.00 0.00 C ATOM 129 CG ASN A 77 2.860 6.378 -8.915 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.838 7.664 -8.697 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.338 5.944 -9.944 1.00 0.00 N flip ATOM 0 H ASN A 77 1.045 4.306 -6.024 1.00 0.00 H new ATOM 0 HA ASN A 77 1.614 7.018 -6.578 1.00 0.00 H new ATOM 0 HB2 ASN A 77 3.069 5.097 -7.187 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.876 4.541 -8.345 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.355 4.938 -10.114 1.00 0.00 H new ATOM 0 HD22 ASN A 77 3.722 6.585 -10.638 1.00 0.00 H new ATOM 138 N LEU A 78 -0.653 5.640 -8.552 1.00 0.00 N ATOM 139 CA LEU A 78 -1.760 5.957 -9.497 1.00 0.00 C ATOM 140 C LEU A 78 -2.791 6.862 -8.815 1.00 0.00 C ATOM 141 O LEU A 78 -3.383 7.719 -9.437 1.00 0.00 O ATOM 142 CB LEU A 78 -2.422 4.638 -9.920 1.00 0.00 C ATOM 143 CG LEU A 78 -3.694 4.898 -10.739 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.370 5.796 -11.939 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.245 3.556 -11.238 1.00 0.00 C ATOM 0 H LEU A 78 -0.528 4.647 -8.356 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.368 6.479 -10.370 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.720 4.048 -10.509 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.669 4.051 -9.035 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.435 5.397 -10.114 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.278 5.976 -12.515 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.971 6.747 -11.585 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.630 5.305 -12.572 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.149 3.728 -11.822 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.498 3.066 -11.862 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.479 2.919 -10.385 1.00 0.00 H new ATOM 157 N LEU A 79 -3.033 6.659 -7.554 1.00 0.00 N ATOM 158 CA LEU A 79 -4.055 7.481 -6.849 1.00 0.00 C ATOM 159 C LEU A 79 -3.593 8.943 -6.691 1.00 0.00 C ATOM 160 O LEU A 79 -4.413 9.828 -6.552 1.00 0.00 O ATOM 161 CB LEU A 79 -4.332 6.847 -5.460 1.00 0.00 C ATOM 162 CG LEU A 79 -5.711 6.166 -5.432 1.00 0.00 C ATOM 163 CD1 LEU A 79 -5.702 4.929 -6.339 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.035 5.746 -3.996 1.00 0.00 C ATOM 0 H LEU A 79 -2.567 5.958 -6.978 1.00 0.00 H new ATOM 0 HA LEU A 79 -4.969 7.495 -7.442 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.557 6.117 -5.228 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.286 7.616 -4.689 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.467 6.864 -5.792 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -6.682 4.452 -6.314 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -5.470 5.229 -7.361 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -4.947 4.226 -5.988 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.012 5.263 -3.970 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.276 5.049 -3.641 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.049 6.627 -3.354 1.00 0.00 H new ATOM 176 N ILE A 80 -2.309 9.221 -6.691 1.00 0.00 N ATOM 177 CA ILE A 80 -1.871 10.643 -6.512 1.00 0.00 C ATOM 178 C ILE A 80 -1.763 11.351 -7.866 1.00 0.00 C ATOM 179 O ILE A 80 -1.892 12.553 -7.948 1.00 0.00 O ATOM 180 CB ILE A 80 -0.523 10.694 -5.771 1.00 0.00 C ATOM 181 CG1 ILE A 80 0.063 12.140 -5.792 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.447 9.695 -6.399 1.00 0.00 C ATOM 183 CD1 ILE A 80 1.099 12.327 -6.917 1.00 0.00 C ATOM 0 H ILE A 80 -1.559 8.539 -6.805 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.620 11.162 -5.914 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.678 10.418 -4.728 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.747 12.858 -5.922 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.529 12.356 -4.831 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.401 9.733 -5.872 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.032 8.690 -6.326 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.601 9.948 -7.448 1.00 0.00 H new ATOM 0 HD11 ILE A 80 1.481 13.348 -6.894 1.00 0.00 H new ATOM 0 HD12 ILE A 80 1.923 11.628 -6.773 1.00 0.00 H new ATOM 0 HD13 ILE A 80 0.627 12.137 -7.881 1.00 0.00 H new ATOM 195 N GLN A 81 -1.527 10.638 -8.934 1.00 0.00 N ATOM 196 CA GLN A 81 -1.419 11.325 -10.258 1.00 0.00 C ATOM 197 C GLN A 81 -2.809 11.476 -10.883 1.00 0.00 C ATOM 198 O GLN A 81 -3.027 12.328 -11.721 1.00 0.00 O ATOM 199 CB GLN A 81 -0.508 10.521 -11.191 1.00 0.00 C ATOM 200 CG GLN A 81 -1.054 9.094 -11.374 1.00 0.00 C ATOM 201 CD GLN A 81 0.102 8.132 -11.659 1.00 0.00 C ATOM 202 OE1 GLN A 81 0.778 7.645 -10.656 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 0.391 7.824 -12.799 1.00 0.00 N flip ATOM 0 H GLN A 81 -1.406 9.625 -8.951 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.988 12.315 -10.111 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.438 11.018 -12.159 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.501 10.481 -10.780 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -1.588 8.781 -10.477 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -1.770 9.071 -12.195 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -0.140 8.207 -13.581 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.165 7.183 -12.973 1.00 0.00 H new ATOM 212 N GLN A 82 -3.760 10.667 -10.480 1.00 0.00 N ATOM 213 CA GLN A 82 -5.137 10.776 -11.049 1.00 0.00 C ATOM 214 C GLN A 82 -5.992 11.653 -10.117 1.00 0.00 C ATOM 215 O GLN A 82 -6.772 12.468 -10.568 1.00 0.00 O ATOM 216 CB GLN A 82 -5.717 9.342 -11.196 1.00 0.00 C ATOM 217 CG GLN A 82 -7.198 9.269 -10.802 1.00 0.00 C ATOM 218 CD GLN A 82 -8.005 10.287 -11.612 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.667 10.587 -12.741 1.00 0.00 O ATOM 220 NE2 GLN A 82 -9.064 10.833 -11.082 1.00 0.00 N ATOM 0 H GLN A 82 -3.640 9.935 -9.780 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.129 11.246 -12.033 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.601 9.010 -12.228 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.144 8.655 -10.574 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.581 8.264 -10.980 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.310 9.469 -9.736 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.348 10.582 -10.135 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.609 11.511 -11.614 1.00 0.00 H new ATOM 229 N ALA A 83 -5.872 11.470 -8.823 1.00 0.00 N ATOM 230 CA ALA A 83 -6.681 12.273 -7.856 1.00 0.00 C ATOM 231 C ALA A 83 -5.875 13.459 -7.296 1.00 0.00 C ATOM 232 O ALA A 83 -6.438 14.453 -6.881 1.00 0.00 O ATOM 233 CB ALA A 83 -7.107 11.375 -6.699 1.00 0.00 C ATOM 0 H ALA A 83 -5.242 10.792 -8.394 1.00 0.00 H new ATOM 0 HA ALA A 83 -7.551 12.667 -8.382 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -7.698 11.953 -5.988 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -7.706 10.548 -7.081 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -6.222 10.981 -6.199 1.00 0.00 H new ATOM 239 N ILE A 84 -4.569 13.335 -7.244 1.00 0.00 N ATOM 240 CA ILE A 84 -3.694 14.416 -6.669 1.00 0.00 C ATOM 241 C ILE A 84 -4.384 15.075 -5.464 1.00 0.00 C ATOM 242 O ILE A 84 -4.202 16.249 -5.210 1.00 0.00 O ATOM 243 CB ILE A 84 -3.323 15.493 -7.731 1.00 0.00 C ATOM 244 CG1 ILE A 84 -3.591 14.960 -9.154 1.00 0.00 C ATOM 245 CG2 ILE A 84 -1.834 15.852 -7.604 1.00 0.00 C ATOM 246 CD1 ILE A 84 -5.070 15.128 -9.543 1.00 0.00 C ATOM 0 H ILE A 84 -4.061 12.517 -7.581 1.00 0.00 H new ATOM 0 HA ILE A 84 -2.767 13.946 -6.341 1.00 0.00 H new ATOM 0 HB ILE A 84 -3.936 16.377 -7.557 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -2.962 15.491 -9.868 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -3.316 13.907 -9.208 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.577 16.606 -8.348 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -1.638 16.245 -6.606 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.229 14.960 -7.767 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -5.227 14.743 -10.551 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -5.696 14.575 -8.842 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -5.337 16.184 -9.512 1.00 0.00 H new ATOM 258 N ASP A 85 -5.158 14.318 -4.723 1.00 0.00 N ATOM 259 CA ASP A 85 -5.859 14.871 -3.519 1.00 0.00 C ATOM 260 C ASP A 85 -6.371 16.298 -3.799 1.00 0.00 C ATOM 261 O ASP A 85 -5.635 17.253 -3.648 1.00 0.00 O ATOM 262 CB ASP A 85 -4.880 14.912 -2.340 1.00 0.00 C ATOM 263 CG ASP A 85 -3.630 15.700 -2.733 1.00 0.00 C ATOM 264 OD1 ASP A 85 -2.758 15.117 -3.356 1.00 0.00 O ATOM 265 OD2 ASP A 85 -3.567 16.873 -2.404 1.00 0.00 O ATOM 0 H ASP A 85 -5.336 13.330 -4.903 1.00 0.00 H new ATOM 0 HA ASP A 85 -6.709 14.231 -3.282 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -5.356 15.375 -1.476 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -4.605 13.898 -2.048 1.00 0.00 H new ATOM 270 N PRO A 86 -7.616 16.461 -4.200 1.00 0.00 N ATOM 271 CA PRO A 86 -8.179 17.810 -4.493 1.00 0.00 C ATOM 272 C PRO A 86 -8.598 18.546 -3.215 1.00 0.00 C ATOM 273 O PRO A 86 -9.429 19.435 -3.238 1.00 0.00 O ATOM 274 CB PRO A 86 -9.389 17.501 -5.379 1.00 0.00 C ATOM 275 CG PRO A 86 -9.867 16.163 -4.912 1.00 0.00 C ATOM 276 CD PRO A 86 -8.625 15.402 -4.417 1.00 0.00 C ATOM 0 HA PRO A 86 -7.455 18.471 -4.969 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -10.164 18.259 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -9.113 17.477 -6.433 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -10.600 16.271 -4.112 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -10.356 15.622 -5.722 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -8.833 14.855 -3.497 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -8.285 14.672 -5.152 1.00 0.00 H new ATOM 284 N LYS A 87 -8.027 18.183 -2.100 1.00 0.00 N ATOM 285 CA LYS A 87 -8.386 18.861 -0.827 1.00 0.00 C ATOM 286 C LYS A 87 -8.101 20.357 -0.956 1.00 0.00 C ATOM 287 O LYS A 87 -8.788 21.181 -0.388 1.00 0.00 O ATOM 288 CB LYS A 87 -7.558 18.276 0.320 1.00 0.00 C ATOM 289 CG LYS A 87 -7.895 16.791 0.491 1.00 0.00 C ATOM 290 CD LYS A 87 -7.412 16.307 1.861 1.00 0.00 C ATOM 291 CE LYS A 87 -5.922 16.610 2.017 1.00 0.00 C ATOM 292 NZ LYS A 87 -5.205 16.227 0.767 1.00 0.00 N ATOM 0 H LYS A 87 -7.327 17.446 -2.017 1.00 0.00 H new ATOM 0 HA LYS A 87 -9.445 18.707 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -6.495 18.397 0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -7.766 18.815 1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -8.970 16.639 0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -7.422 16.208 -0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -7.978 16.799 2.652 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -7.588 15.236 1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -5.775 17.670 2.223 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -5.515 16.061 2.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -4.182 16.189 0.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -5.534 15.293 0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -5.398 16.931 0.027 1.00 0.00 H new ATOM 306 N ASN A 88 -7.093 20.714 -1.705 1.00 0.00 N ATOM 307 CA ASN A 88 -6.768 22.157 -1.873 1.00 0.00 C ATOM 308 C ASN A 88 -7.936 22.851 -2.577 1.00 0.00 C ATOM 309 O ASN A 88 -8.147 24.038 -2.426 1.00 0.00 O ATOM 310 CB ASN A 88 -5.488 22.309 -2.705 1.00 0.00 C ATOM 311 CG ASN A 88 -5.477 21.280 -3.838 1.00 0.00 C ATOM 312 OD1 ASN A 88 -6.566 20.620 -4.118 1.00 0.00 O flip ATOM 313 ND2 ASN A 88 -4.464 21.075 -4.476 1.00 0.00 N flip ATOM 0 H ASN A 88 -6.482 20.069 -2.207 1.00 0.00 H new ATOM 0 HA ASN A 88 -6.606 22.614 -0.897 1.00 0.00 H new ATOM 0 HB2 ASN A 88 -5.429 23.317 -3.117 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -4.613 22.173 -2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 88 -3.611 21.590 -4.258 1.00 0.00 H new ATOM 0 HD22 ASN A 88 -4.466 20.387 -5.229 1.00 0.00 H new ATOM 320 N LEU A 89 -8.708 22.118 -3.335 1.00 0.00 N ATOM 321 CA LEU A 89 -9.870 22.735 -4.034 1.00 0.00 C ATOM 322 C LEU A 89 -11.029 22.851 -3.044 1.00 0.00 C ATOM 323 O LEU A 89 -11.684 23.870 -2.954 1.00 0.00 O ATOM 324 CB LEU A 89 -10.276 21.854 -5.230 1.00 0.00 C ATOM 325 CG LEU A 89 -11.663 22.287 -5.788 1.00 0.00 C ATOM 326 CD1 LEU A 89 -11.662 22.215 -7.321 1.00 0.00 C ATOM 327 CD2 LEU A 89 -12.768 21.358 -5.253 1.00 0.00 C ATOM 0 H LEU A 89 -8.583 21.119 -3.499 1.00 0.00 H new ATOM 0 HA LEU A 89 -9.607 23.726 -4.404 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -9.523 21.929 -6.015 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -10.313 20.809 -4.922 1.00 0.00 H new ATOM 0 HG LEU A 89 -11.855 23.310 -5.465 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -12.637 22.520 -7.700 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -10.895 22.881 -7.716 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -11.453 21.193 -7.637 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -13.732 21.673 -5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -12.564 20.333 -5.564 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -12.791 21.409 -4.164 1.00 0.00 H new ATOM 339 N SER A 90 -11.282 21.812 -2.294 1.00 0.00 N ATOM 340 CA SER A 90 -12.393 21.860 -1.304 1.00 0.00 C ATOM 341 C SER A 90 -12.018 22.815 -0.167 1.00 0.00 C ATOM 342 O SER A 90 -12.866 23.303 0.553 1.00 0.00 O ATOM 343 CB SER A 90 -12.630 20.459 -0.736 1.00 0.00 C ATOM 344 OG SER A 90 -13.502 20.546 0.383 1.00 0.00 O ATOM 0 H SER A 90 -10.766 20.932 -2.325 1.00 0.00 H new ATOM 0 HA SER A 90 -13.302 22.212 -1.792 1.00 0.00 H new ATOM 0 HB2 SER A 90 -13.063 19.813 -1.500 1.00 0.00 H new ATOM 0 HB3 SER A 90 -11.682 20.010 -0.439 1.00 0.00 H new ATOM 0 HG SER A 90 -13.657 19.650 0.748 1.00 0.00 H new ATOM 350 N ARG A 91 -10.751 23.080 0.002 1.00 0.00 N ATOM 351 CA ARG A 91 -10.311 23.999 1.094 1.00 0.00 C ATOM 352 C ARG A 91 -10.555 25.450 0.675 1.00 0.00 C ATOM 353 O ARG A 91 -11.206 26.206 1.368 1.00 0.00 O ATOM 354 CB ARG A 91 -8.815 23.783 1.360 1.00 0.00 C ATOM 355 CG ARG A 91 -8.404 24.427 2.699 1.00 0.00 C ATOM 356 CD ARG A 91 -8.357 25.969 2.593 1.00 0.00 C ATOM 357 NE ARG A 91 -9.617 26.542 3.147 1.00 0.00 N ATOM 358 CZ ARG A 91 -9.730 27.831 3.312 1.00 0.00 C ATOM 359 NH1 ARG A 91 -10.835 28.332 3.794 1.00 0.00 N ATOM 360 NH2 ARG A 91 -8.739 28.620 3.000 1.00 0.00 N ATOM 0 H ARG A 91 -9.998 22.699 -0.571 1.00 0.00 H new ATOM 0 HA ARG A 91 -10.879 23.789 2.001 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.594 22.716 1.380 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -8.230 24.214 0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -9.110 24.136 3.476 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -7.426 24.052 3.000 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -7.497 26.356 3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -8.235 26.269 1.552 1.00 0.00 H new ATOM 0 HE ARG A 91 -10.391 25.926 3.397 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -11.609 27.716 4.041 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -10.924 29.340 3.923 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -7.874 28.229 2.626 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -8.829 29.628 3.130 1.00 0.00 H new ATOM 374 N LEU A 92 -10.037 25.846 -0.455 1.00 0.00 N ATOM 375 CA LEU A 92 -10.235 27.249 -0.918 1.00 0.00 C ATOM 376 C LEU A 92 -11.717 27.491 -1.213 1.00 0.00 C ATOM 377 O LEU A 92 -12.092 28.519 -1.741 1.00 0.00 O ATOM 378 CB LEU A 92 -9.420 27.490 -2.193 1.00 0.00 C ATOM 379 CG LEU A 92 -7.945 27.136 -1.956 1.00 0.00 C ATOM 380 CD1 LEU A 92 -7.218 27.078 -3.302 1.00 0.00 C ATOM 381 CD2 LEU A 92 -7.280 28.196 -1.066 1.00 0.00 C ATOM 0 H LEU A 92 -9.484 25.258 -1.079 1.00 0.00 H new ATOM 0 HA LEU A 92 -9.903 27.933 -0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -9.820 26.887 -3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -9.507 28.533 -2.497 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.887 26.168 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -6.170 26.827 -3.139 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.679 26.318 -3.932 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -7.286 28.048 -3.795 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -6.234 27.933 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -7.339 29.169 -1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -7.794 28.240 -0.106 1.00 0.00 H new ATOM 393 N PHE A 93 -12.566 26.552 -0.884 1.00 0.00 N ATOM 394 CA PHE A 93 -14.028 26.730 -1.153 1.00 0.00 C ATOM 395 C PHE A 93 -14.840 26.043 -0.044 1.00 0.00 C ATOM 396 O PHE A 93 -14.347 25.149 0.614 1.00 0.00 O ATOM 397 CB PHE A 93 -14.359 26.095 -2.517 1.00 0.00 C ATOM 398 CG PHE A 93 -14.044 27.070 -3.631 1.00 0.00 C ATOM 399 CD1 PHE A 93 -15.045 27.917 -4.124 1.00 0.00 C ATOM 400 CD2 PHE A 93 -12.752 27.128 -4.167 1.00 0.00 C ATOM 401 CE1 PHE A 93 -14.754 28.821 -5.152 1.00 0.00 C ATOM 402 CE2 PHE A 93 -12.461 28.033 -5.197 1.00 0.00 C ATOM 403 CZ PHE A 93 -13.463 28.879 -5.689 1.00 0.00 C ATOM 0 H PHE A 93 -12.312 25.669 -0.441 1.00 0.00 H new ATOM 0 HA PHE A 93 -14.281 27.790 -1.170 1.00 0.00 H new ATOM 0 HB2 PHE A 93 -13.783 25.179 -2.650 1.00 0.00 H new ATOM 0 HB3 PHE A 93 -15.412 25.817 -2.552 1.00 0.00 H new ATOM 0 HD1 PHE A 93 -16.042 27.872 -3.711 1.00 0.00 H new ATOM 0 HD2 PHE A 93 -11.980 26.476 -3.787 1.00 0.00 H new ATOM 0 HE1 PHE A 93 -15.526 29.474 -5.531 1.00 0.00 H new ATOM 0 HE2 PHE A 93 -11.465 28.078 -5.611 1.00 0.00 H new ATOM 0 HZ PHE A 93 -13.239 29.576 -6.483 1.00 0.00 H new ATOM 413 N PRO A 94 -16.081 26.450 0.164 1.00 0.00 N ATOM 414 CA PRO A 94 -16.966 25.842 1.206 1.00 0.00 C ATOM 415 C PRO A 94 -16.886 24.308 1.240 1.00 0.00 C ATOM 416 O PRO A 94 -17.452 23.673 2.106 1.00 0.00 O ATOM 417 CB PRO A 94 -18.369 26.294 0.789 1.00 0.00 C ATOM 418 CG PRO A 94 -18.161 27.611 0.115 1.00 0.00 C ATOM 419 CD PRO A 94 -16.779 27.543 -0.553 1.00 0.00 C ATOM 0 HA PRO A 94 -16.677 26.157 2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 94 -18.833 25.574 0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 94 -19.026 26.391 1.653 1.00 0.00 H new ATOM 0 HG2 PRO A 94 -18.941 27.797 -0.624 1.00 0.00 H new ATOM 0 HG3 PRO A 94 -18.204 28.427 0.836 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -16.862 27.330 -1.619 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -16.244 28.488 -0.457 1.00 0.00 H new ATOM 427 N GLY A 95 -16.191 23.711 0.310 1.00 0.00 N ATOM 428 CA GLY A 95 -16.072 22.226 0.291 1.00 0.00 C ATOM 429 C GLY A 95 -15.724 21.715 1.690 1.00 0.00 C ATOM 430 O GLY A 95 -15.781 20.531 1.955 1.00 0.00 O ATOM 0 H GLY A 95 -15.698 24.192 -0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 95 -17.009 21.781 -0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 95 -15.302 21.923 -0.419 1.00 0.00 H new ATOM 434 N TRP A 96 -15.369 22.598 2.592 1.00 0.00 N ATOM 435 CA TRP A 96 -15.027 22.161 3.982 1.00 0.00 C ATOM 436 C TRP A 96 -16.076 21.148 4.471 1.00 0.00 C ATOM 437 O TRP A 96 -15.864 20.431 5.427 1.00 0.00 O ATOM 438 CB TRP A 96 -15.013 23.390 4.915 1.00 0.00 C ATOM 439 CG TRP A 96 -13.648 24.007 4.929 1.00 0.00 C ATOM 440 CD1 TRP A 96 -12.826 24.099 3.860 1.00 0.00 C ATOM 441 CD2 TRP A 96 -12.935 24.608 6.048 1.00 0.00 C ATOM 442 NE1 TRP A 96 -11.653 24.719 4.252 1.00 0.00 N ATOM 443 CE2 TRP A 96 -11.673 25.052 5.591 1.00 0.00 C ATOM 444 CE3 TRP A 96 -13.257 24.809 7.401 1.00 0.00 C ATOM 445 CZ2 TRP A 96 -10.762 25.674 6.443 1.00 0.00 C ATOM 446 CZ3 TRP A 96 -12.343 25.435 8.265 1.00 0.00 C ATOM 447 CH2 TRP A 96 -11.098 25.866 7.787 1.00 0.00 C ATOM 0 H TRP A 96 -15.301 23.602 2.426 1.00 0.00 H new ATOM 0 HA TRP A 96 -14.043 21.692 3.989 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -15.748 24.121 4.578 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -15.298 23.094 5.925 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -13.048 23.746 2.864 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -10.869 24.907 3.627 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -14.214 24.480 7.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -9.805 26.005 6.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -12.601 25.585 9.303 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -10.399 26.346 8.456 1.00 0.00 H new ATOM 458 N LYS A 97 -17.202 21.088 3.814 1.00 0.00 N ATOM 459 CA LYS A 97 -18.266 20.128 4.226 1.00 0.00 C ATOM 460 C LYS A 97 -17.758 18.687 4.098 1.00 0.00 C ATOM 461 O LYS A 97 -18.412 17.756 4.524 1.00 0.00 O ATOM 462 CB LYS A 97 -19.499 20.308 3.335 1.00 0.00 C ATOM 463 CG LYS A 97 -19.975 21.769 3.374 1.00 0.00 C ATOM 464 CD LYS A 97 -20.457 22.152 4.801 1.00 0.00 C ATOM 465 CE LYS A 97 -19.385 22.976 5.536 1.00 0.00 C ATOM 466 NZ LYS A 97 -19.524 24.413 5.162 1.00 0.00 N ATOM 0 H LYS A 97 -17.432 21.666 3.005 1.00 0.00 H new ATOM 0 HA LYS A 97 -18.531 20.325 5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -19.261 20.023 2.310 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -20.299 19.648 3.671 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -19.163 22.429 3.070 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -20.786 21.911 2.660 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -21.382 22.725 4.736 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -20.681 21.249 5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -19.494 22.857 6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -18.390 22.615 5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -18.801 24.972 5.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -19.399 24.518 4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -20.469 24.752 5.433 1.00 0.00 H new ATOM 480 N ALA A 98 -16.603 18.485 3.515 1.00 0.00 N ATOM 481 CA ALA A 98 -16.069 17.108 3.363 1.00 0.00 C ATOM 482 C ALA A 98 -15.146 16.828 4.534 1.00 0.00 C ATOM 483 O ALA A 98 -14.825 15.698 4.845 1.00 0.00 O ATOM 484 CB ALA A 98 -15.270 17.021 2.064 1.00 0.00 C ATOM 0 H ALA A 98 -16.008 19.222 3.138 1.00 0.00 H new ATOM 0 HA ALA A 98 -16.884 16.384 3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 98 -14.875 16.012 1.947 1.00 0.00 H new ATOM 0 HB2 ALA A 98 -15.919 17.257 1.221 1.00 0.00 H new ATOM 0 HB3 ALA A 98 -14.445 17.732 2.096 1.00 0.00 H new ATOM 490 N TRP A 99 -14.700 17.868 5.169 1.00 0.00 N ATOM 491 CA TRP A 99 -13.775 17.712 6.306 1.00 0.00 C ATOM 492 C TRP A 99 -14.547 17.245 7.541 1.00 0.00 C ATOM 493 O TRP A 99 -13.969 16.825 8.525 1.00 0.00 O ATOM 494 CB TRP A 99 -13.092 19.051 6.589 1.00 0.00 C ATOM 495 CG TRP A 99 -12.216 19.414 5.429 1.00 0.00 C ATOM 496 CD1 TRP A 99 -12.631 19.541 4.145 1.00 0.00 C ATOM 497 CD2 TRP A 99 -10.787 19.698 5.422 1.00 0.00 C ATOM 498 NE1 TRP A 99 -11.554 19.882 3.356 1.00 0.00 N ATOM 499 CE2 TRP A 99 -10.393 19.991 4.095 1.00 0.00 C ATOM 500 CE3 TRP A 99 -9.804 19.729 6.427 1.00 0.00 C ATOM 501 CZ2 TRP A 99 -9.073 20.303 3.775 1.00 0.00 C ATOM 502 CZ3 TRP A 99 -8.472 20.044 6.109 1.00 0.00 C ATOM 503 CH2 TRP A 99 -8.108 20.331 4.785 1.00 0.00 C ATOM 0 H TRP A 99 -14.943 18.832 4.942 1.00 0.00 H new ATOM 0 HA TRP A 99 -13.018 16.966 6.062 1.00 0.00 H new ATOM 0 HB2 TRP A 99 -13.840 19.827 6.752 1.00 0.00 H new ATOM 0 HB3 TRP A 99 -12.499 18.984 7.501 1.00 0.00 H new ATOM 0 HD1 TRP A 99 -13.643 19.398 3.796 1.00 0.00 H new ATOM 0 HE1 TRP A 99 -11.608 20.035 2.349 1.00 0.00 H new ATOM 0 HE3 TRP A 99 -10.074 19.509 7.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 -8.798 20.522 2.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 -7.724 20.065 6.888 1.00 0.00 H new ATOM 0 HH2 TRP A 99 -7.083 20.573 4.547 1.00 0.00 H new ATOM 514 N VAL A 100 -15.849 17.312 7.498 1.00 0.00 N ATOM 515 CA VAL A 100 -16.659 16.873 8.662 1.00 0.00 C ATOM 516 C VAL A 100 -16.306 15.426 9.013 1.00 0.00 C ATOM 517 O VAL A 100 -16.319 15.102 10.189 1.00 0.00 O ATOM 518 CB VAL A 100 -18.140 16.966 8.302 1.00 0.00 C ATOM 519 CG1 VAL A 100 -18.492 18.415 7.958 1.00 0.00 C ATOM 520 CG2 VAL A 100 -18.429 16.071 7.095 1.00 0.00 C ATOM 521 OXT VAL A 100 -16.029 14.666 8.100 1.00 0.00 O ATOM 0 H VAL A 100 -16.387 17.654 6.701 1.00 0.00 H new ATOM 0 HA VAL A 100 -16.449 17.512 9.520 1.00 0.00 H new ATOM 0 HB VAL A 100 -18.741 16.638 9.150 1.00 0.00 H new ATOM 0 HG11 VAL A 100 -19.549 18.481 7.701 1.00 0.00 H new ATOM 0 HG12 VAL A 100 -18.287 19.053 8.817 1.00 0.00 H new ATOM 0 HG13 VAL A 100 -17.891 18.744 7.110 1.00 0.00 H new ATOM 0 HG21 VAL A 100 -19.486 16.137 6.838 1.00 0.00 H new ATOM 0 HG22 VAL A 100 -17.828 16.399 6.247 1.00 0.00 H new ATOM 0 HG23 VAL A 100 -18.179 15.039 7.339 1.00 0.00 H new TER 531 VAL A 100