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 : amide:sc= -2.39! C(o=-5.8!,f=-8.5!) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -3.37 F(o=-9.4!,f=-5.8) USER MOD Single : A 68 THR OG1 : rot 26:sc= 0.0765 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= -1.18 X(o=-1.2,f=-1.2) USER MOD Single : A 82 GLN :FLIP amide:sc= -2.21! C(o=-3.1!,f=-2.2!) USER MOD Single : A 87 LYS NZ :NH3+ -152:sc= -1.78 (180deg=-4.78!) USER MOD Single : A 88 ASN :FLIP amide:sc= -1.98! C(o=-4.3!,f=-2!) USER MOD Single : A 90 SER OG : rot 180:sc= -0.403 USER MOD Single : A 97 LYS NZ :NH3+ -152:sc= -4.17! (180deg=-5.28!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 7.737 -6.736 -2.548 1.00 0.00 N ATOM 2 CA THR A 68 6.294 -6.930 -2.199 1.00 0.00 C ATOM 3 C THR A 68 5.530 -7.527 -3.387 1.00 0.00 C ATOM 4 O THR A 68 5.920 -7.376 -4.528 1.00 0.00 O ATOM 5 CB THR A 68 5.679 -5.580 -1.827 1.00 0.00 C ATOM 6 OG1 THR A 68 6.354 -5.050 -0.693 1.00 0.00 O ATOM 7 CG2 THR A 68 4.197 -5.765 -1.500 1.00 0.00 C ATOM 0 HA THR A 68 6.224 -7.617 -1.356 1.00 0.00 H new ATOM 0 HB THR A 68 5.780 -4.891 -2.666 1.00 0.00 H new ATOM 0 HG1 THR A 68 7.265 -5.409 -0.657 1.00 0.00 H new ATOM 0 HG21 THR A 68 3.760 -4.802 -1.235 1.00 0.00 H new ATOM 0 HG22 THR A 68 3.680 -6.171 -2.370 1.00 0.00 H new ATOM 0 HG23 THR A 68 4.093 -6.454 -0.662 1.00 0.00 H new ATOM 15 N VAL A 69 4.444 -8.204 -3.125 1.00 0.00 N ATOM 16 CA VAL A 69 3.656 -8.812 -4.228 1.00 0.00 C ATOM 17 C VAL A 69 2.852 -7.720 -4.930 1.00 0.00 C ATOM 18 O VAL A 69 2.057 -7.033 -4.322 1.00 0.00 O ATOM 19 CB VAL A 69 2.710 -9.879 -3.662 1.00 0.00 C ATOM 20 CG1 VAL A 69 3.531 -10.964 -2.959 1.00 0.00 C ATOM 21 CG2 VAL A 69 1.738 -9.238 -2.659 1.00 0.00 C ATOM 0 H VAL A 69 4.070 -8.361 -2.189 1.00 0.00 H new ATOM 0 HA VAL A 69 4.329 -9.283 -4.944 1.00 0.00 H new ATOM 0 HB VAL A 69 2.139 -10.323 -4.478 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.861 -11.723 -2.556 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.213 -11.424 -3.674 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.104 -10.517 -2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 69 1.069 -10.002 -2.261 1.00 0.00 H new ATOM 0 HG22 VAL A 69 2.302 -8.789 -1.842 1.00 0.00 H new ATOM 0 HG23 VAL A 69 1.152 -8.469 -3.161 1.00 0.00 H new ATOM 31 N LEU A 70 3.070 -7.541 -6.204 1.00 0.00 N ATOM 32 CA LEU A 70 2.338 -6.482 -6.957 1.00 0.00 C ATOM 33 C LEU A 70 2.648 -5.101 -6.363 1.00 0.00 C ATOM 34 O LEU A 70 2.356 -4.089 -6.964 1.00 0.00 O ATOM 35 CB LEU A 70 0.827 -6.741 -6.894 1.00 0.00 C ATOM 36 CG LEU A 70 0.539 -8.221 -7.166 1.00 0.00 C ATOM 37 CD1 LEU A 70 -0.969 -8.469 -7.081 1.00 0.00 C ATOM 38 CD2 LEU A 70 1.039 -8.594 -8.565 1.00 0.00 C ATOM 0 H LEU A 70 3.728 -8.087 -6.760 1.00 0.00 H new ATOM 0 HA LEU A 70 2.664 -6.505 -7.997 1.00 0.00 H new ATOM 0 HB2 LEU A 70 0.442 -6.461 -5.913 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.312 -6.121 -7.628 1.00 0.00 H new ATOM 0 HG LEU A 70 1.053 -8.832 -6.424 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -1.176 -9.522 -7.274 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -1.325 -8.206 -6.085 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -1.481 -7.856 -7.823 1.00 0.00 H new ATOM 0 HD21 LEU A 70 0.833 -9.647 -8.756 1.00 0.00 H new ATOM 0 HD22 LEU A 70 0.527 -7.983 -9.309 1.00 0.00 H new ATOM 0 HD23 LEU A 70 2.113 -8.417 -8.627 1.00 0.00 H new ATOM 50 N SER A 71 3.240 -5.049 -5.194 1.00 0.00 N ATOM 51 CA SER A 71 3.565 -3.730 -4.577 1.00 0.00 C ATOM 52 C SER A 71 2.360 -2.805 -4.652 1.00 0.00 C ATOM 53 O SER A 71 2.098 -2.167 -5.653 1.00 0.00 O ATOM 54 CB SER A 71 4.750 -3.097 -5.305 1.00 0.00 C ATOM 55 OG SER A 71 4.965 -1.785 -4.802 1.00 0.00 O ATOM 0 H SER A 71 3.511 -5.864 -4.643 1.00 0.00 H new ATOM 0 HA SER A 71 3.826 -3.884 -3.530 1.00 0.00 H new ATOM 0 HB2 SER A 71 5.644 -3.704 -5.164 1.00 0.00 H new ATOM 0 HB3 SER A 71 4.555 -3.060 -6.377 1.00 0.00 H new ATOM 0 HG SER A 71 5.726 -1.377 -5.266 1.00 0.00 H new ATOM 61 N VAL A 72 1.634 -2.723 -3.580 1.00 0.00 N ATOM 62 CA VAL A 72 0.441 -1.843 -3.536 1.00 0.00 C ATOM 63 C VAL A 72 0.781 -0.478 -4.144 1.00 0.00 C ATOM 64 O VAL A 72 -0.077 0.225 -4.641 1.00 0.00 O ATOM 65 CB VAL A 72 0.029 -1.673 -2.078 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.164 -3.049 -1.440 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.125 -0.917 -1.324 1.00 0.00 C ATOM 0 H VAL A 72 1.819 -3.236 -2.718 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.375 -2.284 -4.108 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.904 -1.112 -2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.459 -2.929 -0.397 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -0.942 -3.593 -1.976 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.770 -3.608 -1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.831 -0.795 -0.281 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.057 -1.480 -1.375 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.269 0.064 -1.778 1.00 0.00 H new ATOM 77 N GLY A 73 2.031 -0.103 -4.110 1.00 0.00 N ATOM 78 CA GLY A 73 2.436 1.213 -4.684 1.00 0.00 C ATOM 79 C GLY A 73 1.799 1.398 -6.063 1.00 0.00 C ATOM 80 O GLY A 73 1.774 2.485 -6.604 1.00 0.00 O ATOM 0 H GLY A 73 2.791 -0.652 -3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.127 2.020 -4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.522 1.265 -4.765 1.00 0.00 H new ATOM 84 N GLY A 74 1.287 0.345 -6.639 1.00 0.00 N ATOM 85 CA GLY A 74 0.657 0.465 -7.984 1.00 0.00 C ATOM 86 C GLY A 74 -0.663 1.231 -7.874 1.00 0.00 C ATOM 87 O GLY A 74 -0.888 2.202 -8.570 1.00 0.00 O ATOM 0 H GLY A 74 1.278 -0.592 -6.237 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.332 0.982 -8.666 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.479 -0.526 -8.402 1.00 0.00 H new ATOM 91 N GLN A 75 -1.543 0.807 -7.006 1.00 0.00 N ATOM 92 CA GLN A 75 -2.842 1.512 -6.864 1.00 0.00 C ATOM 93 C GLN A 75 -2.620 2.833 -6.127 1.00 0.00 C ATOM 94 O GLN A 75 -3.293 3.814 -6.374 1.00 0.00 O ATOM 95 CB GLN A 75 -3.824 0.635 -6.080 1.00 0.00 C ATOM 96 CG GLN A 75 -4.402 -0.442 -7.004 1.00 0.00 C ATOM 97 CD GLN A 75 -3.276 -1.359 -7.487 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.922 -1.345 -8.650 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.696 -2.160 -6.637 1.00 0.00 N ATOM 0 H GLN A 75 -1.415 0.003 -6.391 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.259 1.713 -7.851 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.317 0.169 -5.235 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.628 1.247 -5.671 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.157 -1.023 -6.475 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.898 0.023 -7.856 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.994 -2.171 -5.662 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.944 -2.776 -6.948 1.00 0.00 H new ATOM 108 N VAL A 76 -1.675 2.871 -5.229 1.00 0.00 N ATOM 109 CA VAL A 76 -1.412 4.134 -4.487 1.00 0.00 C ATOM 110 C VAL A 76 -0.777 5.144 -5.444 1.00 0.00 C ATOM 111 O VAL A 76 -1.315 6.208 -5.686 1.00 0.00 O ATOM 112 CB VAL A 76 -0.462 3.862 -3.319 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.437 5.077 -2.391 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.947 2.637 -2.537 1.00 0.00 C ATOM 0 H VAL A 76 -1.076 2.085 -4.978 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.347 4.532 -4.094 1.00 0.00 H new ATOM 0 HB VAL A 76 0.540 3.674 -3.704 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.239 4.885 -1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.092 5.950 -2.944 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.440 5.263 -2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.269 2.445 -1.705 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.949 2.824 -2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.968 1.769 -3.196 1.00 0.00 H new ATOM 124 N ASN A 77 0.359 4.820 -6.002 1.00 0.00 N ATOM 125 CA ASN A 77 1.011 5.764 -6.949 1.00 0.00 C ATOM 126 C ASN A 77 0.027 6.107 -8.064 1.00 0.00 C ATOM 127 O ASN A 77 0.118 7.138 -8.690 1.00 0.00 O ATOM 128 CB ASN A 77 2.258 5.121 -7.558 1.00 0.00 C ATOM 129 CG ASN A 77 2.947 6.131 -8.479 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.337 6.651 -9.392 1.00 0.00 O ATOM 131 ND2 ASN A 77 4.201 6.433 -8.279 1.00 0.00 N ATOM 0 H ASN A 77 0.860 3.946 -5.843 1.00 0.00 H new ATOM 0 HA ASN A 77 1.302 6.667 -6.413 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.941 4.805 -6.769 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.984 4.227 -8.119 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.667 7.105 -8.889 1.00 0.00 H new ATOM 0 HD22 ASN A 77 4.715 5.997 -7.513 1.00 0.00 H new ATOM 138 N LEU A 78 -0.916 5.249 -8.325 1.00 0.00 N ATOM 139 CA LEU A 78 -1.902 5.541 -9.404 1.00 0.00 C ATOM 140 C LEU A 78 -2.988 6.468 -8.851 1.00 0.00 C ATOM 141 O LEU A 78 -3.421 7.398 -9.504 1.00 0.00 O ATOM 142 CB LEU A 78 -2.528 4.222 -9.874 1.00 0.00 C ATOM 143 CG LEU A 78 -3.687 4.488 -10.844 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.219 5.395 -11.989 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.172 3.152 -11.415 1.00 0.00 C ATOM 0 H LEU A 78 -1.048 4.361 -7.841 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.409 6.028 -10.246 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.771 3.608 -10.363 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.889 3.658 -9.014 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.499 4.984 -10.312 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.049 5.577 -12.671 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.869 6.344 -11.582 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.406 4.910 -12.529 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.996 3.329 -12.106 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.354 2.664 -11.944 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.512 2.511 -10.602 1.00 0.00 H new ATOM 157 N LEU A 79 -3.434 6.215 -7.651 1.00 0.00 N ATOM 158 CA LEU A 79 -4.496 7.065 -7.046 1.00 0.00 C ATOM 159 C LEU A 79 -4.033 8.525 -6.967 1.00 0.00 C ATOM 160 O LEU A 79 -4.818 9.439 -7.134 1.00 0.00 O ATOM 161 CB LEU A 79 -4.809 6.549 -5.633 1.00 0.00 C ATOM 162 CG LEU A 79 -6.190 7.065 -5.172 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.296 6.113 -5.654 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.226 7.143 -3.639 1.00 0.00 C ATOM 0 H LEU A 79 -3.106 5.451 -7.061 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.390 7.015 -7.668 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.798 5.459 -5.625 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.038 6.880 -4.938 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.356 8.055 -5.596 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.266 6.485 -5.324 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -7.280 6.058 -6.742 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.128 5.120 -5.238 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.201 7.507 -3.316 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.052 6.152 -3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.450 7.825 -3.291 1.00 0.00 H new ATOM 176 N ILE A 80 -2.772 8.762 -6.708 1.00 0.00 N ATOM 177 CA ILE A 80 -2.288 10.166 -6.613 1.00 0.00 C ATOM 178 C ILE A 80 -2.089 10.722 -8.035 1.00 0.00 C ATOM 179 O ILE A 80 -2.570 11.790 -8.361 1.00 0.00 O ATOM 180 CB ILE A 80 -0.987 10.191 -5.782 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.752 11.586 -5.176 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.210 9.794 -6.634 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.719 12.660 -6.267 1.00 0.00 C ATOM 0 H ILE A 80 -2.062 8.045 -6.559 1.00 0.00 H new ATOM 0 HA ILE A 80 -3.015 10.802 -6.108 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.098 9.468 -4.973 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.542 11.813 -4.461 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.188 11.593 -4.625 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.114 9.819 -6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.062 8.786 -7.022 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.312 10.492 -7.465 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.552 13.636 -5.812 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.088 12.443 -6.967 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.670 12.667 -6.800 1.00 0.00 H new ATOM 195 N GLN A 81 -1.410 10.002 -8.895 1.00 0.00 N ATOM 196 CA GLN A 81 -1.219 10.493 -10.288 1.00 0.00 C ATOM 197 C GLN A 81 -2.598 10.708 -10.932 1.00 0.00 C ATOM 198 O GLN A 81 -2.713 11.291 -11.992 1.00 0.00 O ATOM 199 CB GLN A 81 -0.424 9.428 -11.085 1.00 0.00 C ATOM 200 CG GLN A 81 1.027 9.878 -11.305 1.00 0.00 C ATOM 201 CD GLN A 81 1.794 9.913 -9.982 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.416 9.151 -8.998 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 2.753 10.645 -9.845 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.983 9.099 -8.690 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.669 11.434 -10.290 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.437 8.480 -10.547 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.905 9.254 -12.048 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.522 9.198 -11.999 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.040 10.867 -11.764 1.00 0.00 H new ATOM 0 HE21 GLN A 81 3.052 11.244 -10.615 1.00 0.00 H new ATOM 0 HE22 GLN A 81 3.260 10.661 -8.960 1.00 0.00 H new ATOM 212 N GLN A 82 -3.641 10.224 -10.309 1.00 0.00 N ATOM 213 CA GLN A 82 -5.003 10.376 -10.887 1.00 0.00 C ATOM 214 C GLN A 82 -5.627 11.699 -10.404 1.00 0.00 C ATOM 215 O GLN A 82 -6.057 12.512 -11.198 1.00 0.00 O ATOM 216 CB GLN A 82 -5.831 9.141 -10.446 1.00 0.00 C ATOM 217 CG GLN A 82 -7.283 9.504 -10.123 1.00 0.00 C ATOM 218 CD GLN A 82 -7.913 10.240 -11.309 1.00 0.00 C ATOM 219 OE1 GLN A 82 -8.418 11.430 -11.130 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -7.943 9.728 -12.410 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.604 9.727 -9.419 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.977 10.420 -11.976 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.813 8.392 -11.238 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.367 8.689 -9.569 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.852 8.601 -9.901 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.321 10.132 -9.233 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.549 8.798 -12.551 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.363 10.228 -13.194 1.00 0.00 H new ATOM 229 N ALA A 83 -5.705 11.914 -9.116 1.00 0.00 N ATOM 230 CA ALA A 83 -6.329 13.177 -8.619 1.00 0.00 C ATOM 231 C ALA A 83 -5.738 14.377 -9.363 1.00 0.00 C ATOM 232 O ALA A 83 -6.391 14.973 -10.192 1.00 0.00 O ATOM 233 CB ALA A 83 -6.061 13.326 -7.120 1.00 0.00 C ATOM 0 H ALA A 83 -5.368 11.278 -8.394 1.00 0.00 H new ATOM 0 HA ALA A 83 -7.404 13.138 -8.796 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.517 14.248 -6.759 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.489 12.477 -6.588 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.986 13.360 -6.944 1.00 0.00 H new ATOM 239 N ILE A 84 -4.499 14.710 -9.076 1.00 0.00 N ATOM 240 CA ILE A 84 -3.809 15.853 -9.743 1.00 0.00 C ATOM 241 C ILE A 84 -4.796 16.936 -10.200 1.00 0.00 C ATOM 242 O ILE A 84 -5.013 17.133 -11.378 1.00 0.00 O ATOM 243 CB ILE A 84 -3.030 15.319 -10.944 1.00 0.00 C ATOM 244 CG1 ILE A 84 -2.307 14.020 -10.552 1.00 0.00 C ATOM 245 CG2 ILE A 84 -2.000 16.357 -11.369 1.00 0.00 C ATOM 246 CD1 ILE A 84 -1.524 14.230 -9.249 1.00 0.00 C ATOM 0 H ILE A 84 -3.927 14.221 -8.388 1.00 0.00 H new ATOM 0 HA ILE A 84 -3.135 16.317 -9.022 1.00 0.00 H new ATOM 0 HB ILE A 84 -3.717 15.118 -11.766 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -3.031 13.215 -10.426 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -1.628 13.717 -11.349 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.439 15.984 -12.226 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -2.507 17.282 -11.642 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.315 16.549 -10.543 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -1.014 13.305 -8.978 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -0.788 15.022 -9.390 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -2.212 14.512 -8.452 1.00 0.00 H new ATOM 258 N ASP A 85 -5.385 17.644 -9.274 1.00 0.00 N ATOM 259 CA ASP A 85 -6.347 18.720 -9.648 1.00 0.00 C ATOM 260 C ASP A 85 -6.934 19.351 -8.370 1.00 0.00 C ATOM 261 O ASP A 85 -6.892 20.553 -8.203 1.00 0.00 O ATOM 262 CB ASP A 85 -7.475 18.136 -10.543 1.00 0.00 C ATOM 263 CG ASP A 85 -7.388 18.709 -11.967 1.00 0.00 C ATOM 264 OD1 ASP A 85 -8.037 19.709 -12.221 1.00 0.00 O ATOM 265 OD2 ASP A 85 -6.675 18.134 -12.773 1.00 0.00 O ATOM 0 H ASP A 85 -5.241 17.523 -8.272 1.00 0.00 H new ATOM 0 HA ASP A 85 -5.828 19.493 -10.214 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -7.394 17.050 -10.577 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -8.448 18.370 -10.110 1.00 0.00 H new ATOM 270 N PRO A 86 -7.478 18.558 -7.473 1.00 0.00 N ATOM 271 CA PRO A 86 -8.071 19.082 -6.211 1.00 0.00 C ATOM 272 C PRO A 86 -7.008 19.318 -5.133 1.00 0.00 C ATOM 273 O PRO A 86 -6.927 20.381 -4.548 1.00 0.00 O ATOM 274 CB PRO A 86 -9.032 17.969 -5.797 1.00 0.00 C ATOM 275 CG PRO A 86 -8.368 16.715 -6.268 1.00 0.00 C ATOM 276 CD PRO A 86 -7.597 17.086 -7.547 1.00 0.00 C ATOM 0 HA PRO A 86 -8.554 20.050 -6.344 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -9.186 17.957 -4.718 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -10.012 18.098 -6.257 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -7.693 16.324 -5.507 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -9.105 15.938 -6.470 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -6.619 16.607 -7.577 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -8.133 16.773 -8.443 1.00 0.00 H new ATOM 284 N LYS A 87 -6.190 18.335 -4.868 1.00 0.00 N ATOM 285 CA LYS A 87 -5.135 18.510 -3.833 1.00 0.00 C ATOM 286 C LYS A 87 -4.399 19.826 -4.086 1.00 0.00 C ATOM 287 O LYS A 87 -3.710 20.341 -3.229 1.00 0.00 O ATOM 288 CB LYS A 87 -4.143 17.341 -3.905 1.00 0.00 C ATOM 289 CG LYS A 87 -3.327 17.420 -5.204 1.00 0.00 C ATOM 290 CD LYS A 87 -2.514 16.131 -5.386 1.00 0.00 C ATOM 291 CE LYS A 87 -1.341 16.392 -6.341 1.00 0.00 C ATOM 292 NZ LYS A 87 -1.755 17.379 -7.378 1.00 0.00 N ATOM 0 H LYS A 87 -6.208 17.422 -5.323 1.00 0.00 H new ATOM 0 HA LYS A 87 -5.592 18.530 -2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -3.475 17.368 -3.044 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -4.681 16.394 -3.861 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.993 17.564 -6.055 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -2.659 18.281 -5.173 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -2.141 15.785 -4.422 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -3.151 15.341 -5.784 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -0.483 16.770 -5.785 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -1.029 15.461 -6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -1.208 17.218 -8.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -2.769 17.265 -7.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -1.577 18.343 -7.030 1.00 0.00 H new ATOM 306 N ASN A 88 -4.541 20.374 -5.263 1.00 0.00 N ATOM 307 CA ASN A 88 -3.847 21.653 -5.569 1.00 0.00 C ATOM 308 C ASN A 88 -4.566 22.788 -4.827 1.00 0.00 C ATOM 309 O ASN A 88 -3.994 23.447 -3.986 1.00 0.00 O ATOM 310 CB ASN A 88 -3.830 21.868 -7.111 1.00 0.00 C ATOM 311 CG ASN A 88 -4.754 23.017 -7.547 1.00 0.00 C ATOM 312 OD1 ASN A 88 -6.044 22.819 -7.596 1.00 0.00 O flip ATOM 313 ND2 ASN A 88 -4.295 24.102 -7.844 1.00 0.00 N flip ATOM 0 H ASN A 88 -5.106 19.991 -6.021 1.00 0.00 H new ATOM 0 HA ASN A 88 -2.811 21.633 -5.231 1.00 0.00 H new ATOM 0 HB2 ASN A 88 -2.811 22.080 -7.435 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -4.138 20.948 -7.608 1.00 0.00 H new ATOM 0 HD21 ASN A 88 -3.288 24.257 -7.806 1.00 0.00 H new ATOM 0 HD22 ASN A 88 -4.917 24.858 -8.131 1.00 0.00 H new ATOM 320 N LEU A 89 -5.817 23.009 -5.120 1.00 0.00 N ATOM 321 CA LEU A 89 -6.558 24.090 -4.419 1.00 0.00 C ATOM 322 C LEU A 89 -6.450 23.862 -2.913 1.00 0.00 C ATOM 323 O LEU A 89 -6.599 24.772 -2.123 1.00 0.00 O ATOM 324 CB LEU A 89 -8.032 24.064 -4.856 1.00 0.00 C ATOM 325 CG LEU A 89 -8.890 24.999 -3.955 1.00 0.00 C ATOM 326 CD1 LEU A 89 -9.932 25.743 -4.803 1.00 0.00 C ATOM 327 CD2 LEU A 89 -9.618 24.177 -2.876 1.00 0.00 C ATOM 0 H LEU A 89 -6.356 22.489 -5.813 1.00 0.00 H new ATOM 0 HA LEU A 89 -6.134 25.062 -4.670 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -8.113 24.378 -5.896 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -8.415 23.045 -4.800 1.00 0.00 H new ATOM 0 HG LEU A 89 -8.225 25.719 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -10.526 26.394 -4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -9.425 26.343 -5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -10.586 25.021 -5.292 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -10.215 24.843 -2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -10.270 23.446 -3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -8.885 23.660 -2.257 1.00 0.00 H new ATOM 339 N SER A 90 -6.196 22.646 -2.508 1.00 0.00 N ATOM 340 CA SER A 90 -6.085 22.348 -1.056 1.00 0.00 C ATOM 341 C SER A 90 -4.648 22.585 -0.573 1.00 0.00 C ATOM 342 O SER A 90 -4.421 23.000 0.546 1.00 0.00 O ATOM 343 CB SER A 90 -6.466 20.888 -0.808 1.00 0.00 C ATOM 344 OG SER A 90 -6.679 20.687 0.583 1.00 0.00 O ATOM 0 H SER A 90 -6.061 21.845 -3.125 1.00 0.00 H new ATOM 0 HA SER A 90 -6.758 23.007 -0.507 1.00 0.00 H new ATOM 0 HB2 SER A 90 -7.368 20.636 -1.366 1.00 0.00 H new ATOM 0 HB3 SER A 90 -5.675 20.228 -1.165 1.00 0.00 H new ATOM 0 HG SER A 90 -6.925 19.752 0.745 1.00 0.00 H new ATOM 350 N ARG A 91 -3.675 22.315 -1.402 1.00 0.00 N ATOM 351 CA ARG A 91 -2.256 22.515 -0.982 1.00 0.00 C ATOM 352 C ARG A 91 -1.932 24.014 -0.924 1.00 0.00 C ATOM 353 O ARG A 91 -0.985 24.426 -0.287 1.00 0.00 O ATOM 354 CB ARG A 91 -1.327 21.824 -1.998 1.00 0.00 C ATOM 355 CG ARG A 91 -1.203 20.324 -1.669 1.00 0.00 C ATOM 356 CD ARG A 91 -0.323 20.097 -0.416 1.00 0.00 C ATOM 357 NE ARG A 91 -1.187 19.648 0.712 1.00 0.00 N ATOM 358 CZ ARG A 91 -1.721 18.458 0.691 1.00 0.00 C ATOM 359 NH1 ARG A 91 -2.492 18.072 1.670 1.00 0.00 N ATOM 360 NH2 ARG A 91 -1.482 17.653 -0.308 1.00 0.00 N ATOM 0 H ARG A 91 -3.801 21.965 -2.352 1.00 0.00 H new ATOM 0 HA ARG A 91 -2.107 22.083 0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -1.720 21.952 -3.007 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.342 22.291 -1.978 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -2.194 19.902 -1.502 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -0.772 19.797 -2.520 1.00 0.00 H new ATOM 0 HD2 ARG A 91 0.442 19.349 -0.624 1.00 0.00 H new ATOM 0 HD3 ARG A 91 0.196 21.018 -0.149 1.00 0.00 H new ATOM 0 HE ARG A 91 -1.361 20.271 1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -2.677 18.701 2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -2.910 17.142 1.654 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -0.878 17.954 -1.072 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -1.900 16.723 -0.324 1.00 0.00 H new ATOM 374 N LEU A 92 -2.696 24.832 -1.594 1.00 0.00 N ATOM 375 CA LEU A 92 -2.405 26.295 -1.581 1.00 0.00 C ATOM 376 C LEU A 92 -2.854 26.928 -0.263 1.00 0.00 C ATOM 377 O LEU A 92 -2.662 28.107 -0.046 1.00 0.00 O ATOM 378 CB LEU A 92 -3.136 26.973 -2.743 1.00 0.00 C ATOM 379 CG LEU A 92 -2.615 26.412 -4.072 1.00 0.00 C ATOM 380 CD1 LEU A 92 -3.506 26.904 -5.220 1.00 0.00 C ATOM 381 CD2 LEU A 92 -1.160 26.863 -4.313 1.00 0.00 C ATOM 0 H LEU A 92 -3.506 24.553 -2.148 1.00 0.00 H new ATOM 0 HA LEU A 92 -1.329 26.433 -1.686 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -4.209 26.803 -2.660 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.980 28.051 -2.705 1.00 0.00 H new ATOM 0 HG LEU A 92 -2.641 25.323 -4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -3.136 26.505 -6.164 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -4.529 26.563 -5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -3.487 27.993 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -0.805 26.456 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -1.117 27.952 -4.347 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -0.528 26.500 -3.503 1.00 0.00 H new ATOM 393 N PHE A 93 -3.443 26.175 0.630 1.00 0.00 N ATOM 394 CA PHE A 93 -3.874 26.799 1.920 1.00 0.00 C ATOM 395 C PHE A 93 -4.080 25.733 3.025 1.00 0.00 C ATOM 396 O PHE A 93 -3.277 25.653 3.934 1.00 0.00 O ATOM 397 CB PHE A 93 -5.152 27.632 1.682 1.00 0.00 C ATOM 398 CG PHE A 93 -4.784 29.056 1.309 1.00 0.00 C ATOM 399 CD1 PHE A 93 -4.915 29.494 -0.016 1.00 0.00 C ATOM 400 CD2 PHE A 93 -4.313 29.933 2.293 1.00 0.00 C ATOM 401 CE1 PHE A 93 -4.574 30.807 -0.355 1.00 0.00 C ATOM 402 CE2 PHE A 93 -3.971 31.247 1.953 1.00 0.00 C ATOM 403 CZ PHE A 93 -4.101 31.685 0.629 1.00 0.00 C ATOM 0 H PHE A 93 -3.641 25.180 0.529 1.00 0.00 H new ATOM 0 HA PHE A 93 -3.085 27.462 2.275 1.00 0.00 H new ATOM 0 HB2 PHE A 93 -5.746 27.182 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 93 -5.769 27.631 2.581 1.00 0.00 H new ATOM 0 HD1 PHE A 93 -5.279 28.817 -0.775 1.00 0.00 H new ATOM 0 HD2 PHE A 93 -4.214 29.596 3.314 1.00 0.00 H new ATOM 0 HE1 PHE A 93 -4.675 31.144 -1.376 1.00 0.00 H new ATOM 0 HE2 PHE A 93 -3.607 31.923 2.712 1.00 0.00 H new ATOM 0 HZ PHE A 93 -3.837 32.699 0.367 1.00 0.00 H new ATOM 413 N PRO A 94 -5.123 24.928 2.989 1.00 0.00 N ATOM 414 CA PRO A 94 -5.355 23.897 4.053 1.00 0.00 C ATOM 415 C PRO A 94 -4.332 22.754 4.005 1.00 0.00 C ATOM 416 O PRO A 94 -3.706 22.430 4.989 1.00 0.00 O ATOM 417 CB PRO A 94 -6.765 23.375 3.744 1.00 0.00 C ATOM 418 CG PRO A 94 -6.906 23.564 2.273 1.00 0.00 C ATOM 419 CD PRO A 94 -6.191 24.882 1.967 1.00 0.00 C ATOM 0 HA PRO A 94 -5.252 24.319 5.053 1.00 0.00 H new ATOM 0 HB2 PRO A 94 -6.873 22.327 4.024 1.00 0.00 H new ATOM 0 HB3 PRO A 94 -7.525 23.931 4.292 1.00 0.00 H new ATOM 0 HG2 PRO A 94 -6.457 22.736 1.725 1.00 0.00 H new ATOM 0 HG3 PRO A 94 -7.955 23.608 1.980 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -5.783 24.894 0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -6.865 25.735 2.049 1.00 0.00 H new ATOM 427 N GLY A 95 -4.177 22.139 2.870 1.00 0.00 N ATOM 428 CA GLY A 95 -3.216 21.004 2.746 1.00 0.00 C ATOM 429 C GLY A 95 -1.876 21.362 3.392 1.00 0.00 C ATOM 430 O GLY A 95 -1.030 20.513 3.590 1.00 0.00 O ATOM 0 H GLY A 95 -4.678 22.373 2.013 1.00 0.00 H new ATOM 0 HA2 GLY A 95 -3.630 20.116 3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 95 -3.066 20.761 1.694 1.00 0.00 H new ATOM 434 N TRP A 96 -1.673 22.605 3.724 1.00 0.00 N ATOM 435 CA TRP A 96 -0.383 23.002 4.357 1.00 0.00 C ATOM 436 C TRP A 96 -0.081 22.060 5.527 1.00 0.00 C ATOM 437 O TRP A 96 1.043 21.950 5.975 1.00 0.00 O ATOM 438 CB TRP A 96 -0.490 24.442 4.872 1.00 0.00 C ATOM 439 CG TRP A 96 -0.405 25.406 3.726 1.00 0.00 C ATOM 440 CD1 TRP A 96 -0.668 25.110 2.429 1.00 0.00 C ATOM 441 CD2 TRP A 96 -0.037 26.817 3.755 1.00 0.00 C ATOM 442 NE1 TRP A 96 -0.484 26.249 1.666 1.00 0.00 N ATOM 443 CE2 TRP A 96 -0.096 27.324 2.435 1.00 0.00 C ATOM 444 CE3 TRP A 96 0.338 27.696 4.786 1.00 0.00 C ATOM 445 CZ2 TRP A 96 0.206 28.655 2.149 1.00 0.00 C ATOM 446 CZ3 TRP A 96 0.643 29.038 4.501 1.00 0.00 C ATOM 447 CH2 TRP A 96 0.577 29.516 3.185 1.00 0.00 C ATOM 0 H TRP A 96 -2.342 23.363 3.586 1.00 0.00 H new ATOM 0 HA TRP A 96 0.420 22.939 3.623 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -1.432 24.578 5.403 1.00 0.00 H new ATOM 0 HB3 TRP A 96 0.309 24.642 5.586 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -0.971 24.144 2.054 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -0.619 26.288 0.656 1.00 0.00 H new ATOM 0 HE3 TRP A 96 0.392 27.338 5.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 0.153 29.018 1.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 0.930 29.705 5.301 1.00 0.00 H new ATOM 0 HH2 TRP A 96 0.813 30.548 2.972 1.00 0.00 H new ATOM 458 N LYS A 97 -1.079 21.382 6.030 1.00 0.00 N ATOM 459 CA LYS A 97 -0.852 20.451 7.175 1.00 0.00 C ATOM 460 C LYS A 97 0.179 19.384 6.798 1.00 0.00 C ATOM 461 O LYS A 97 0.616 18.619 7.635 1.00 0.00 O ATOM 462 CB LYS A 97 -2.166 19.760 7.559 1.00 0.00 C ATOM 463 CG LYS A 97 -3.245 20.808 7.868 1.00 0.00 C ATOM 464 CD LYS A 97 -2.952 21.538 9.215 1.00 0.00 C ATOM 465 CE LYS A 97 -2.691 23.035 8.975 1.00 0.00 C ATOM 466 NZ LYS A 97 -1.377 23.215 8.295 1.00 0.00 N ATOM 0 H LYS A 97 -2.042 21.433 5.697 1.00 0.00 H new ATOM 0 HA LYS A 97 -0.481 21.031 8.020 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.498 19.115 6.745 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -2.009 19.121 8.428 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -3.290 21.537 7.059 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -4.221 20.325 7.918 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.797 21.415 9.893 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -2.086 21.086 9.699 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -3.488 23.459 8.364 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -2.696 23.571 9.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -0.981 24.144 8.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -0.723 22.466 8.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -1.509 23.161 7.265 1.00 0.00 H new ATOM 480 N ALA A 98 0.575 19.314 5.551 1.00 0.00 N ATOM 481 CA ALA A 98 1.569 18.292 5.135 1.00 0.00 C ATOM 482 C ALA A 98 2.937 18.944 5.100 1.00 0.00 C ATOM 483 O ALA A 98 3.959 18.288 5.066 1.00 0.00 O ATOM 484 CB ALA A 98 1.221 17.802 3.731 1.00 0.00 C ATOM 0 H ALA A 98 0.248 19.926 4.804 1.00 0.00 H new ATOM 0 HA ALA A 98 1.563 17.453 5.831 1.00 0.00 H new ATOM 0 HB1 ALA A 98 1.946 17.051 3.418 1.00 0.00 H new ATOM 0 HB2 ALA A 98 0.223 17.363 3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 98 1.245 18.642 3.036 1.00 0.00 H new ATOM 490 N TRP A 99 2.955 20.241 5.075 1.00 0.00 N ATOM 491 CA TRP A 99 4.243 20.960 5.003 1.00 0.00 C ATOM 492 C TRP A 99 4.964 20.884 6.350 1.00 0.00 C ATOM 493 O TRP A 99 6.172 20.978 6.422 1.00 0.00 O ATOM 494 CB TRP A 99 3.992 22.423 4.629 1.00 0.00 C ATOM 495 CG TRP A 99 3.287 22.510 3.303 1.00 0.00 C ATOM 496 CD1 TRP A 99 2.878 21.458 2.543 1.00 0.00 C ATOM 497 CD2 TRP A 99 2.909 23.708 2.566 1.00 0.00 C ATOM 498 NE1 TRP A 99 2.264 21.941 1.407 1.00 0.00 N ATOM 499 CE2 TRP A 99 2.264 23.318 1.369 1.00 0.00 C ATOM 500 CE3 TRP A 99 3.060 25.082 2.819 1.00 0.00 C ATOM 501 CZ2 TRP A 99 1.787 24.256 0.456 1.00 0.00 C ATOM 502 CZ3 TRP A 99 2.582 26.031 1.901 1.00 0.00 C ATOM 503 CH2 TRP A 99 1.947 25.619 0.721 1.00 0.00 C ATOM 0 H TRP A 99 2.127 20.835 5.102 1.00 0.00 H new ATOM 0 HA TRP A 99 4.870 20.495 4.243 1.00 0.00 H new ATOM 0 HB2 TRP A 99 3.391 22.904 5.400 1.00 0.00 H new ATOM 0 HB3 TRP A 99 4.939 22.961 4.581 1.00 0.00 H new ATOM 0 HD1 TRP A 99 3.012 20.415 2.789 1.00 0.00 H new ATOM 0 HE1 TRP A 99 1.858 21.350 0.682 1.00 0.00 H new ATOM 0 HE3 TRP A 99 3.547 25.410 3.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 1.297 23.932 -0.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 2.704 27.084 2.105 1.00 0.00 H new ATOM 0 HH2 TRP A 99 1.582 26.353 0.018 1.00 0.00 H new ATOM 514 N VAL A 100 4.235 20.716 7.418 1.00 0.00 N ATOM 515 CA VAL A 100 4.882 20.637 8.752 1.00 0.00 C ATOM 516 C VAL A 100 5.850 19.452 8.785 1.00 0.00 C ATOM 517 O VAL A 100 5.732 18.592 7.929 1.00 0.00 O ATOM 518 CB VAL A 100 3.807 20.452 9.821 1.00 0.00 C ATOM 519 CG1 VAL A 100 2.822 21.622 9.766 1.00 0.00 C ATOM 520 CG2 VAL A 100 3.056 19.142 9.568 1.00 0.00 C ATOM 521 OXT VAL A 100 6.693 19.426 9.666 1.00 0.00 O ATOM 0 H VAL A 100 3.219 20.630 7.422 1.00 0.00 H new ATOM 0 HA VAL A 100 5.435 21.556 8.945 1.00 0.00 H new ATOM 0 HB VAL A 100 4.276 20.419 10.804 1.00 0.00 H new ATOM 0 HG11 VAL A 100 2.056 21.489 10.529 1.00 0.00 H new ATOM 0 HG12 VAL A 100 3.355 22.555 9.947 1.00 0.00 H new ATOM 0 HG13 VAL A 100 2.353 21.657 8.783 1.00 0.00 H new ATOM 0 HG21 VAL A 100 2.289 19.009 10.331 1.00 0.00 H new ATOM 0 HG22 VAL A 100 2.588 19.175 8.584 1.00 0.00 H new ATOM 0 HG23 VAL A 100 3.756 18.308 9.609 1.00 0.00 H new TER 531 VAL A 100