USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 341 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 84 GLN : amide:sc= 0.743 K(o=1.4,f=0.74) USER MOD Set 1.2: A 121 THR OG1 : rot -128:sc= 0.652 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.62 K(o=2.1,f=-4.2!) USER MOD Set 2.2: A 89 HIS : no HE2:sc= 0.506 K(o=2.1,f=-2.6!) USER MOD Single : A 83 LYS NZ :NH3+ 176:sc= 1.23 (180deg=1.18) USER MOD Single : A 85 TYR OH : rot 153:sc= 1.24 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0163 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.392 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ -167:sc= 0.931 (180deg=0.835) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 154:sc= 1.24 (180deg=0.49) USER MOD Single : A 110 LYS NZ :NH3+ 156:sc= 1.24 (180deg=0.829) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.398 7.904 1.644 1.00 1.00 N ATOM 58 CA VAL A 82 5.133 8.685 2.656 1.00 1.00 C ATOM 59 C VAL A 82 4.909 8.116 4.056 1.00 1.00 C ATOM 60 O VAL A 82 3.768 7.908 4.472 1.00 1.00 O ATOM 61 CB VAL A 82 4.714 10.172 2.629 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.377 11.000 3.744 1.00 1.00 C ATOM 63 CG2 VAL A 82 5.101 10.811 1.289 1.00 1.00 C ATOM 0 HA VAL A 82 6.193 8.615 2.410 1.00 1.00 H new ATOM 0 HB VAL A 82 3.634 10.181 2.778 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.045 12.036 3.674 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.096 10.593 4.715 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.461 10.958 3.633 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.799 11.858 1.285 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.180 10.744 1.152 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.599 10.286 0.477 1.00 1.00 H new ATOM 73 N LYS A 83 6.000 7.936 4.805 1.00 1.00 N ATOM 74 CA LYS A 83 6.003 7.629 6.235 1.00 1.00 C ATOM 75 C LYS A 83 6.382 8.900 6.990 1.00 1.00 C ATOM 76 O LYS A 83 7.456 9.470 6.789 1.00 1.00 O ATOM 77 CB LYS A 83 7.001 6.510 6.579 1.00 1.00 C ATOM 78 CG LYS A 83 6.446 5.108 6.297 1.00 1.00 C ATOM 79 CD LYS A 83 7.446 4.036 6.757 1.00 1.00 C ATOM 80 CE LYS A 83 6.811 2.641 6.754 1.00 1.00 C ATOM 81 NZ LYS A 83 7.806 1.589 7.110 1.00 1.00 N ATOM 0 H LYS A 83 6.940 8.003 4.416 1.00 1.00 H new ATOM 0 HA LYS A 83 5.011 7.280 6.522 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.915 6.656 6.004 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.272 6.583 7.632 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.496 4.975 6.814 1.00 1.00 H new ATOM 0 HG3 LYS A 83 6.247 4.996 5.231 1.00 1.00 H new ATOM 0 HD2 LYS A 83 8.316 4.043 6.101 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.801 4.274 7.760 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.983 2.615 7.462 1.00 1.00 H new ATOM 0 HE3 LYS A 83 6.394 2.431 5.769 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 7.330 0.666 7.165 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.548 1.553 6.383 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 8.234 1.814 8.031 1.00 1.00 H new ATOM 95 N GLN A 84 5.470 9.355 7.836 1.00 1.00 N ATOM 96 CA GLN A 84 5.698 10.401 8.823 1.00 1.00 C ATOM 97 C GLN A 84 6.258 9.721 10.077 1.00 1.00 C ATOM 98 O GLN A 84 5.816 8.631 10.428 1.00 1.00 O ATOM 99 CB GLN A 84 4.351 11.096 9.089 1.00 1.00 C ATOM 100 CG GLN A 84 4.335 12.051 10.293 1.00 1.00 C ATOM 101 CD GLN A 84 2.937 12.606 10.544 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.665 13.788 10.374 1.00 1.00 O ATOM 103 NE2 GLN A 84 1.994 11.784 10.958 1.00 1.00 N ATOM 0 H GLN A 84 4.516 8.993 7.855 1.00 1.00 H new ATOM 0 HA GLN A 84 6.408 11.158 8.489 1.00 1.00 H new ATOM 0 HB2 GLN A 84 4.067 11.655 8.198 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.589 10.331 9.242 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.684 11.525 11.181 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.028 12.873 10.116 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.206 10.797 11.104 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.052 12.135 11.132 1.00 1.00 H new ATOM 112 N TYR A 85 7.192 10.367 10.768 1.00 1.00 N ATOM 113 CA TYR A 85 7.746 9.905 12.046 1.00 1.00 C ATOM 114 C TYR A 85 7.785 11.075 13.032 1.00 1.00 C ATOM 115 O TYR A 85 7.948 12.224 12.621 1.00 1.00 O ATOM 116 CB TYR A 85 9.170 9.351 11.856 1.00 1.00 C ATOM 117 CG TYR A 85 9.355 8.152 10.938 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.427 8.328 9.541 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.581 6.876 11.490 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.732 7.234 8.706 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.900 5.782 10.661 1.00 1.00 C ATOM 122 CZ TYR A 85 9.987 5.961 9.263 1.00 1.00 C ATOM 123 OH TYR A 85 10.342 4.932 8.451 1.00 1.00 O ATOM 0 H TYR A 85 7.597 11.248 10.451 1.00 1.00 H new ATOM 0 HA TYR A 85 7.111 9.108 12.434 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.795 10.160 11.478 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.557 9.082 12.839 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.248 9.302 9.110 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.509 6.735 12.558 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.771 7.370 7.635 1.00 1.00 H new ATOM 0 HE2 TYR A 85 10.078 4.809 11.094 1.00 1.00 H new ATOM 0 HH TYR A 85 10.883 4.289 8.955 1.00 1.00 H new ATOM 133 N LYS A 86 7.701 10.785 14.334 1.00 1.00 N ATOM 134 CA LYS A 86 7.790 11.759 15.436 1.00 1.00 C ATOM 135 C LYS A 86 8.729 11.226 16.517 1.00 1.00 C ATOM 136 O LYS A 86 8.700 10.031 16.791 1.00 1.00 O ATOM 137 CB LYS A 86 6.374 12.006 15.991 1.00 1.00 C ATOM 138 CG LYS A 86 6.333 13.008 17.160 1.00 1.00 C ATOM 139 CD LYS A 86 4.887 13.363 17.538 1.00 1.00 C ATOM 140 CE LYS A 86 4.866 14.373 18.697 1.00 1.00 C ATOM 141 NZ LYS A 86 3.474 14.728 19.094 1.00 1.00 N ATOM 0 H LYS A 86 7.564 9.830 14.666 1.00 1.00 H new ATOM 0 HA LYS A 86 8.196 12.706 15.080 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.737 12.374 15.186 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.953 11.057 16.323 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.844 12.583 18.024 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.872 13.914 16.885 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.371 13.781 16.674 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.348 12.460 17.825 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.393 13.954 19.554 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.402 15.275 18.403 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.500 15.411 19.878 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.979 15.151 18.283 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.970 13.870 19.399 1.00 1.00 H new ATOM 155 N ASN A 87 9.511 12.100 17.152 1.00 1.00 N ATOM 156 CA ASN A 87 10.462 11.723 18.206 1.00 1.00 C ATOM 157 C ASN A 87 10.108 12.385 19.556 1.00 1.00 C ATOM 158 O ASN A 87 10.540 13.508 19.820 1.00 1.00 O ATOM 159 CB ASN A 87 11.898 12.029 17.743 1.00 1.00 C ATOM 160 CG ASN A 87 12.954 11.460 18.681 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.684 11.002 19.786 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.193 11.436 18.258 1.00 1.00 N ATOM 0 H ASN A 87 9.504 13.100 16.949 1.00 1.00 H new ATOM 0 HA ASN A 87 10.394 10.649 18.381 1.00 1.00 H new ATOM 0 HB2 ASN A 87 12.048 11.620 16.744 1.00 1.00 H new ATOM 0 HB3 ASN A 87 12.029 13.109 17.668 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.925 11.038 18.846 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.426 11.815 17.340 1.00 1.00 H new ATOM 169 N PRO A 88 9.351 11.703 20.443 1.00 1.00 N ATOM 170 CA PRO A 88 9.016 12.179 21.793 1.00 1.00 C ATOM 171 C PRO A 88 10.184 12.720 22.642 1.00 1.00 C ATOM 172 O PRO A 88 9.966 13.558 23.520 1.00 1.00 O ATOM 173 CB PRO A 88 8.354 10.981 22.488 1.00 1.00 C ATOM 174 CG PRO A 88 7.706 10.216 21.340 1.00 1.00 C ATOM 175 CD PRO A 88 8.682 10.430 20.186 1.00 1.00 C ATOM 0 HA PRO A 88 8.373 13.053 21.694 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.085 10.369 23.016 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.616 11.301 23.224 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.587 9.159 21.577 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.714 10.604 21.106 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.404 9.616 20.132 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.156 10.453 19.232 1.00 1.00 H new ATOM 183 N HIS A 89 11.424 12.276 22.383 1.00 1.00 N ATOM 184 CA HIS A 89 12.631 12.716 23.111 1.00 1.00 C ATOM 185 C HIS A 89 13.057 14.161 22.793 1.00 1.00 C ATOM 186 O HIS A 89 13.744 14.783 23.605 1.00 1.00 O ATOM 187 CB HIS A 89 13.788 11.739 22.830 1.00 1.00 C ATOM 188 CG HIS A 89 13.411 10.300 23.080 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.005 9.391 22.119 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.326 9.689 24.301 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.675 8.244 22.748 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.871 8.401 24.076 1.00 1.00 N ATOM 0 H HIS A 89 11.622 11.592 21.653 1.00 1.00 H new ATOM 0 HA HIS A 89 12.378 12.709 24.171 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.109 11.851 21.794 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.640 12.001 23.458 1.00 1.00 H new ATOM 0 HD1 HIS A 89 12.963 9.558 21.114 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.568 10.128 25.258 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.313 7.347 22.268 1.00 1.00 H new ATOM 201 N THR A 90 12.650 14.696 21.637 1.00 1.00 N ATOM 202 CA THR A 90 13.058 16.021 21.125 1.00 1.00 C ATOM 203 C THR A 90 11.880 16.908 20.694 1.00 1.00 C ATOM 204 O THR A 90 12.024 18.132 20.631 1.00 1.00 O ATOM 205 CB THR A 90 13.997 15.859 19.920 1.00 1.00 C ATOM 206 OG1 THR A 90 13.283 15.256 18.861 1.00 1.00 O ATOM 207 CG2 THR A 90 15.194 14.956 20.216 1.00 1.00 C ATOM 0 H THR A 90 12.009 14.210 21.009 1.00 1.00 H new ATOM 0 HA THR A 90 13.559 16.514 21.959 1.00 1.00 H new ATOM 0 HB THR A 90 14.361 16.856 19.671 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.874 15.150 18.087 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.821 14.880 19.328 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.775 15.379 21.035 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.841 13.964 20.497 1.00 1.00 H new ATOM 215 N GLY A 91 10.717 16.310 20.403 1.00 1.00 N ATOM 216 CA GLY A 91 9.516 16.981 19.898 1.00 1.00 C ATOM 217 C GLY A 91 9.440 17.059 18.365 1.00 1.00 C ATOM 218 O GLY A 91 8.424 17.505 17.828 1.00 1.00 O ATOM 0 H GLY A 91 10.584 15.305 20.518 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.636 16.455 20.269 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.479 17.991 20.305 1.00 1.00 H new ATOM 222 N GLU A 92 10.496 16.653 17.649 1.00 1.00 N ATOM 223 CA GLU A 92 10.558 16.696 16.183 1.00 1.00 C ATOM 224 C GLU A 92 9.581 15.759 15.466 1.00 1.00 C ATOM 225 O GLU A 92 9.258 14.673 15.946 1.00 1.00 O ATOM 226 CB GLU A 92 11.979 16.362 15.705 1.00 1.00 C ATOM 227 CG GLU A 92 12.750 17.637 15.432 1.00 1.00 C ATOM 228 CD GLU A 92 14.243 17.365 15.164 1.00 1.00 C ATOM 229 OE1 GLU A 92 15.001 17.088 16.127 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.680 17.460 13.992 1.00 1.00 O ATOM 0 H GLU A 92 11.343 16.280 18.078 1.00 1.00 H new ATOM 0 HA GLU A 92 10.267 17.714 15.923 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.496 15.770 16.461 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.934 15.755 14.801 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.315 18.146 14.572 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.652 18.309 16.284 1.00 1.00 H new ATOM 237 N VAL A 93 9.214 16.157 14.246 1.00 1.00 N ATOM 238 CA VAL A 93 8.447 15.396 13.257 1.00 1.00 C ATOM 239 C VAL A 93 9.134 15.522 11.893 1.00 1.00 C ATOM 240 O VAL A 93 9.620 16.596 11.532 1.00 1.00 O ATOM 241 CB VAL A 93 7.019 15.955 13.156 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.129 15.137 12.211 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.339 16.042 14.523 1.00 1.00 C ATOM 0 H VAL A 93 9.462 17.084 13.899 1.00 1.00 H new ATOM 0 HA VAL A 93 8.401 14.350 13.561 1.00 1.00 H new ATOM 0 HB VAL A 93 7.133 16.958 12.745 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.132 15.577 12.178 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.561 15.141 11.210 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.061 14.111 12.572 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.332 16.442 14.404 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.284 15.048 14.966 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.915 16.698 15.175 1.00 1.00 H new ATOM 253 N ILE A 94 9.142 14.430 11.126 1.00 1.00 N ATOM 254 CA ILE A 94 9.723 14.324 9.780 1.00 1.00 C ATOM 255 C ILE A 94 8.833 13.467 8.870 1.00 1.00 C ATOM 256 O ILE A 94 8.000 12.693 9.333 1.00 1.00 O ATOM 257 CB ILE A 94 11.163 13.747 9.829 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.203 12.344 10.480 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.118 14.742 10.508 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.581 11.672 10.495 1.00 1.00 C ATOM 0 H ILE A 94 8.725 13.553 11.438 1.00 1.00 H new ATOM 0 HA ILE A 94 9.779 15.330 9.365 1.00 1.00 H new ATOM 0 HB ILE A 94 11.509 13.609 8.805 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.845 12.427 11.506 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.505 11.695 9.951 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.123 14.322 10.534 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.130 15.676 9.946 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.779 14.935 11.526 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.504 10.695 10.971 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.937 11.550 9.472 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.283 12.293 11.052 1.00 1.00 H new ATOM 272 N GLU A 95 9.073 13.572 7.570 1.00 1.00 N ATOM 273 CA GLU A 95 8.409 12.818 6.496 1.00 1.00 C ATOM 274 C GLU A 95 9.415 12.391 5.414 1.00 1.00 C ATOM 275 O GLU A 95 10.267 13.175 4.990 1.00 1.00 O ATOM 276 CB GLU A 95 7.320 13.689 5.846 1.00 1.00 C ATOM 277 CG GLU A 95 6.055 13.850 6.698 1.00 1.00 C ATOM 278 CD GLU A 95 5.129 14.936 6.106 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.734 14.837 4.919 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.791 15.907 6.828 1.00 1.00 O ATOM 0 H GLU A 95 9.774 14.219 7.208 1.00 1.00 H new ATOM 0 HA GLU A 95 7.966 11.925 6.937 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.734 14.676 5.640 1.00 1.00 H new ATOM 0 HB3 GLU A 95 7.045 13.252 4.886 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.523 12.900 6.749 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.330 14.117 7.718 1.00 1.00 H new ATOM 287 N THR A 96 9.300 11.144 4.953 1.00 1.00 N ATOM 288 CA THR A 96 10.106 10.550 3.865 1.00 1.00 C ATOM 289 C THR A 96 9.319 9.450 3.142 1.00 1.00 C ATOM 290 O THR A 96 8.389 8.883 3.709 1.00 1.00 O ATOM 291 CB THR A 96 11.444 10.020 4.425 1.00 1.00 C ATOM 292 OG1 THR A 96 12.106 9.244 3.449 1.00 1.00 O ATOM 293 CG2 THR A 96 11.301 9.127 5.659 1.00 1.00 C ATOM 0 H THR A 96 8.619 10.489 5.337 1.00 1.00 H new ATOM 0 HA THR A 96 10.331 11.322 3.130 1.00 1.00 H new ATOM 0 HB THR A 96 12.000 10.915 4.705 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.954 8.914 3.813 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.287 8.799 5.987 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.820 9.688 6.460 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.693 8.257 5.410 1.00 1.00 H new ATOM 301 N LYS A 97 9.680 9.106 1.897 1.00 1.00 N ATOM 302 CA LYS A 97 9.140 7.930 1.173 1.00 1.00 C ATOM 303 C LYS A 97 9.857 6.608 1.524 1.00 1.00 C ATOM 304 O LYS A 97 9.453 5.550 1.042 1.00 1.00 O ATOM 305 CB LYS A 97 9.177 8.191 -0.344 1.00 1.00 C ATOM 306 CG LYS A 97 8.222 9.321 -0.759 1.00 1.00 C ATOM 307 CD LYS A 97 8.180 9.461 -2.288 1.00 1.00 C ATOM 308 CE LYS A 97 7.196 10.541 -2.772 1.00 1.00 C ATOM 309 NZ LYS A 97 7.694 11.926 -2.535 1.00 1.00 N ATOM 0 H LYS A 97 10.361 9.637 1.353 1.00 1.00 H new ATOM 0 HA LYS A 97 8.108 7.801 1.499 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.193 8.448 -0.643 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.910 7.278 -0.875 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.221 9.116 -0.380 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.546 10.261 -0.311 1.00 1.00 H new ATOM 0 HD2 LYS A 97 9.179 9.700 -2.652 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.902 8.503 -2.726 1.00 1.00 H new ATOM 0 HE2 LYS A 97 7.009 10.404 -3.837 1.00 1.00 H new ATOM 0 HE3 LYS A 97 6.242 10.411 -2.262 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.992 12.611 -2.880 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 7.847 12.070 -1.517 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.591 12.064 -3.043 1.00 1.00 H new ATOM 323 N GLY A 98 10.916 6.665 2.341 1.00 1.00 N ATOM 324 CA GLY A 98 11.703 5.500 2.790 1.00 1.00 C ATOM 325 C GLY A 98 13.178 5.513 2.350 1.00 1.00 C ATOM 326 O GLY A 98 13.895 4.540 2.597 1.00 1.00 O ATOM 0 H GLY A 98 11.262 7.546 2.721 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.663 5.449 3.878 1.00 1.00 H new ATOM 0 HA3 GLY A 98 11.233 4.593 2.411 1.00 1.00 H new ATOM 330 N GLY A 99 13.636 6.582 1.684 1.00 1.00 N ATOM 331 CA GLY A 99 15.025 6.755 1.236 1.00 1.00 C ATOM 332 C GLY A 99 16.010 7.099 2.364 1.00 1.00 C ATOM 333 O GLY A 99 15.630 7.228 3.531 1.00 1.00 O ATOM 0 H GLY A 99 13.037 7.369 1.436 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.355 5.838 0.747 1.00 1.00 H new ATOM 0 HA3 GLY A 99 15.058 7.545 0.486 1.00 1.00 H new ATOM 337 N ASN A 100 17.290 7.257 2.009 1.00 1.00 N ATOM 338 CA ASN A 100 18.381 7.635 2.923 1.00 1.00 C ATOM 339 C ASN A 100 18.210 9.068 3.485 1.00 1.00 C ATOM 340 O ASN A 100 18.788 10.026 2.968 1.00 1.00 O ATOM 341 CB ASN A 100 19.726 7.426 2.197 1.00 1.00 C ATOM 342 CG ASN A 100 20.932 7.702 3.084 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.888 7.600 4.304 1.00 1.00 O ATOM 344 ND2 ASN A 100 22.057 8.057 2.504 1.00 1.00 N ATOM 0 H ASN A 100 17.608 7.122 1.049 1.00 1.00 H new ATOM 0 HA ASN A 100 18.356 6.991 3.802 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.779 6.401 1.831 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.767 8.079 1.325 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.885 8.245 3.069 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.102 8.144 1.489 1.00 1.00 H new ATOM 351 N HIS A 101 17.416 9.210 4.555 1.00 1.00 N ATOM 352 CA HIS A 101 17.066 10.480 5.208 1.00 1.00 C ATOM 353 C HIS A 101 17.782 10.585 6.562 1.00 1.00 C ATOM 354 O HIS A 101 17.279 10.076 7.563 1.00 1.00 O ATOM 355 CB HIS A 101 15.525 10.573 5.295 1.00 1.00 C ATOM 356 CG HIS A 101 15.022 11.929 5.731 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.793 12.344 7.032 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.737 12.983 4.910 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.424 13.644 7.010 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.369 14.047 5.722 1.00 1.00 N ATOM 0 H HIS A 101 16.981 8.407 5.010 1.00 1.00 H new ATOM 0 HA HIS A 101 17.407 11.339 4.631 1.00 1.00 H new ATOM 0 HB2 HIS A 101 15.100 10.334 4.320 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.163 9.819 5.994 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.788 12.988 3.831 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.210 14.256 7.874 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.102 14.977 5.400 1.00 1.00 H new ATOM 369 N LYS A 102 18.954 11.231 6.601 1.00 1.00 N ATOM 370 CA LYS A 102 19.922 11.282 7.730 1.00 1.00 C ATOM 371 C LYS A 102 19.300 11.392 9.126 1.00 1.00 C ATOM 372 O LYS A 102 19.652 10.617 10.009 1.00 1.00 O ATOM 373 CB LYS A 102 20.904 12.438 7.442 1.00 1.00 C ATOM 374 CG LYS A 102 22.089 12.586 8.412 1.00 1.00 C ATOM 375 CD LYS A 102 23.093 11.423 8.328 1.00 1.00 C ATOM 376 CE LYS A 102 24.452 11.793 8.948 1.00 1.00 C ATOM 377 NZ LYS A 102 24.440 11.803 10.439 1.00 1.00 N ATOM 0 H LYS A 102 19.283 11.770 5.800 1.00 1.00 H new ATOM 0 HA LYS A 102 20.436 10.321 7.772 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.301 12.307 6.435 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.342 13.372 7.444 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.608 13.521 8.201 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.709 12.656 9.431 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.684 10.553 8.842 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.235 11.140 7.285 1.00 1.00 H new ATOM 0 HE2 LYS A 102 25.205 11.085 8.603 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.751 12.777 8.588 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.303 12.266 10.790 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 23.606 12.324 10.776 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 24.403 10.826 10.792 1.00 1.00 H new ATOM 391 N THR A 103 18.323 12.279 9.311 1.00 1.00 N ATOM 392 CA THR A 103 17.608 12.483 10.593 1.00 1.00 C ATOM 393 C THR A 103 16.874 11.227 11.081 1.00 1.00 C ATOM 394 O THR A 103 16.926 10.907 12.264 1.00 1.00 O ATOM 395 CB THR A 103 16.623 13.661 10.454 1.00 1.00 C ATOM 396 OG1 THR A 103 17.311 14.773 9.920 1.00 1.00 O ATOM 397 CG2 THR A 103 15.978 14.101 11.766 1.00 1.00 C ATOM 0 H THR A 103 17.992 12.893 8.567 1.00 1.00 H new ATOM 0 HA THR A 103 18.360 12.711 11.348 1.00 1.00 H new ATOM 0 HB THR A 103 15.823 13.307 9.804 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.692 15.527 9.826 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.300 14.934 11.577 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.420 13.269 12.194 1.00 1.00 H new ATOM 0 HG23 THR A 103 16.753 14.416 12.465 1.00 1.00 H new ATOM 405 N LEU A 104 16.255 10.460 10.170 1.00 1.00 N ATOM 406 CA LEU A 104 15.614 9.179 10.505 1.00 1.00 C ATOM 407 C LEU A 104 16.690 8.149 10.868 1.00 1.00 C ATOM 408 O LEU A 104 16.572 7.472 11.883 1.00 1.00 O ATOM 409 CB LEU A 104 14.763 8.692 9.307 1.00 1.00 C ATOM 410 CG LEU A 104 14.124 7.303 9.496 1.00 1.00 C ATOM 411 CD1 LEU A 104 13.114 7.269 10.636 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.421 6.845 8.223 1.00 1.00 C ATOM 0 H LEU A 104 16.185 10.709 9.183 1.00 1.00 H new ATOM 0 HA LEU A 104 14.954 9.309 11.363 1.00 1.00 H new ATOM 0 HB2 LEU A 104 13.972 9.419 9.121 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.392 8.670 8.417 1.00 1.00 H new ATOM 0 HG LEU A 104 14.947 6.631 9.739 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.696 6.266 10.722 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.609 7.537 11.569 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.313 7.979 10.433 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.979 5.862 8.385 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.637 7.557 7.964 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.143 6.788 7.409 1.00 1.00 H new ATOM 424 N LYS A 105 17.758 8.049 10.065 1.00 1.00 N ATOM 425 CA LYS A 105 18.870 7.121 10.315 1.00 1.00 C ATOM 426 C LYS A 105 19.487 7.334 11.689 1.00 1.00 C ATOM 427 O LYS A 105 19.704 6.379 12.427 1.00 1.00 O ATOM 428 CB LYS A 105 19.924 7.270 9.210 1.00 1.00 C ATOM 429 CG LYS A 105 20.829 6.033 9.120 1.00 1.00 C ATOM 430 CD LYS A 105 21.848 6.163 7.978 1.00 1.00 C ATOM 431 CE LYS A 105 22.712 4.894 7.897 1.00 1.00 C ATOM 432 NZ LYS A 105 23.711 4.972 6.791 1.00 1.00 N ATOM 0 H LYS A 105 17.876 8.611 9.222 1.00 1.00 H new ATOM 0 HA LYS A 105 18.477 6.105 10.300 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.428 7.429 8.253 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.533 8.153 9.404 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.355 5.896 10.065 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.218 5.144 8.964 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.329 6.320 7.033 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.482 7.034 8.143 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.230 4.746 8.845 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.070 4.026 7.746 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.274 4.098 6.769 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.216 5.088 5.884 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.340 5.785 6.948 1.00 1.00 H new ATOM 446 N GLU A 106 19.683 8.597 12.057 1.00 1.00 N ATOM 447 CA GLU A 106 20.158 8.966 13.384 1.00 1.00 C ATOM 448 C GLU A 106 19.219 8.508 14.496 1.00 1.00 C ATOM 449 O GLU A 106 19.675 7.959 15.495 1.00 1.00 O ATOM 450 CB GLU A 106 20.380 10.482 13.474 1.00 1.00 C ATOM 451 CG GLU A 106 21.784 10.825 12.983 1.00 1.00 C ATOM 452 CD GLU A 106 22.126 12.310 13.187 1.00 1.00 C ATOM 453 OE1 GLU A 106 21.978 12.810 14.331 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.605 12.949 12.219 1.00 1.00 O ATOM 0 H GLU A 106 19.516 9.393 11.442 1.00 1.00 H new ATOM 0 HA GLU A 106 21.106 8.449 13.531 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.636 11.005 12.873 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.252 10.818 14.503 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.512 10.211 13.513 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.867 10.577 11.925 1.00 1.00 H new ATOM 461 N TRP A 107 17.910 8.680 14.319 1.00 1.00 N ATOM 462 CA TRP A 107 16.916 8.207 15.288 1.00 1.00 C ATOM 463 C TRP A 107 16.915 6.678 15.407 1.00 1.00 C ATOM 464 O TRP A 107 16.908 6.153 16.518 1.00 1.00 O ATOM 465 CB TRP A 107 15.520 8.753 14.940 1.00 1.00 C ATOM 466 CG TRP A 107 15.331 10.244 15.014 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.262 11.157 15.386 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.139 11.027 14.677 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.738 12.430 15.310 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.442 12.410 14.855 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.832 10.722 14.229 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.524 13.430 14.589 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.884 11.741 13.989 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.231 13.096 14.156 1.00 1.00 C ATOM 0 H TRP A 107 17.508 9.148 13.506 1.00 1.00 H new ATOM 0 HA TRP A 107 17.195 8.594 16.268 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.273 8.430 13.929 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.797 8.286 15.609 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.269 10.921 15.697 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.247 13.278 15.560 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.554 9.691 14.068 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.807 14.465 14.715 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.884 11.479 13.675 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.508 13.872 13.952 1.00 1.00 H new ATOM 485 N LYS A 108 16.995 5.949 14.283 1.00 1.00 N ATOM 486 CA LYS A 108 17.076 4.471 14.257 1.00 1.00 C ATOM 487 C LYS A 108 18.345 3.989 14.963 1.00 1.00 C ATOM 488 O LYS A 108 18.288 3.053 15.751 1.00 1.00 O ATOM 489 CB LYS A 108 16.973 3.942 12.807 1.00 1.00 C ATOM 490 CG LYS A 108 15.585 4.273 12.212 1.00 1.00 C ATOM 491 CD LYS A 108 15.302 3.825 10.766 1.00 1.00 C ATOM 492 CE LYS A 108 14.705 2.418 10.674 1.00 1.00 C ATOM 493 NZ LYS A 108 14.057 2.164 9.350 1.00 1.00 N ATOM 0 H LYS A 108 17.006 6.369 13.354 1.00 1.00 H new ATOM 0 HA LYS A 108 16.228 4.062 14.806 1.00 1.00 H new ATOM 0 HB2 LYS A 108 17.755 4.389 12.193 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.134 2.864 12.794 1.00 1.00 H new ATOM 0 HG2 LYS A 108 14.828 3.825 12.856 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.447 5.353 12.262 1.00 1.00 H new ATOM 0 HD2 LYS A 108 14.617 4.534 10.301 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.230 3.857 10.195 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.490 1.681 10.839 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.970 2.285 11.468 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.064 1.143 9.150 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 13.075 2.505 9.373 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 14.581 2.666 8.605 1.00 1.00 H new ATOM 507 N ALA A 109 19.461 4.687 14.766 1.00 1.00 N ATOM 508 CA ALA A 109 20.734 4.388 15.426 1.00 1.00 C ATOM 509 C ALA A 109 20.713 4.686 16.941 1.00 1.00 C ATOM 510 O ALA A 109 21.317 3.946 17.723 1.00 1.00 O ATOM 511 CB ALA A 109 21.834 5.196 14.728 1.00 1.00 C ATOM 0 H ALA A 109 19.509 5.487 14.135 1.00 1.00 H new ATOM 0 HA ALA A 109 20.925 3.318 15.339 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.793 4.990 15.202 1.00 1.00 H new ATOM 0 HB2 ALA A 109 21.881 4.914 13.676 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.611 6.260 14.808 1.00 1.00 H new ATOM 517 N LYS A 110 20.010 5.755 17.356 1.00 1.00 N ATOM 518 CA LYS A 110 20.041 6.284 18.744 1.00 1.00 C ATOM 519 C LYS A 110 18.891 5.825 19.662 1.00 1.00 C ATOM 520 O LYS A 110 19.059 5.875 20.881 1.00 1.00 O ATOM 521 CB LYS A 110 20.194 7.821 18.721 1.00 1.00 C ATOM 522 CG LYS A 110 21.627 8.205 18.304 1.00 1.00 C ATOM 523 CD LYS A 110 21.914 9.716 18.307 1.00 1.00 C ATOM 524 CE LYS A 110 21.440 10.415 17.022 1.00 1.00 C ATOM 525 NZ LYS A 110 21.879 11.844 16.979 1.00 1.00 N ATOM 0 H LYS A 110 19.397 6.285 16.737 1.00 1.00 H new ATOM 0 HA LYS A 110 20.919 5.836 19.209 1.00 1.00 H new ATOM 0 HB2 LYS A 110 19.476 8.255 18.025 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.971 8.231 19.706 1.00 1.00 H new ATOM 0 HG2 LYS A 110 22.330 7.714 18.976 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.817 7.815 17.304 1.00 1.00 H new ATOM 0 HD2 LYS A 110 21.423 10.173 19.166 1.00 1.00 H new ATOM 0 HD3 LYS A 110 22.985 9.878 18.429 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.833 9.887 16.153 1.00 1.00 H new ATOM 0 HE3 LYS A 110 20.353 10.366 16.960 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.917 12.166 15.991 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 21.203 12.431 17.509 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.823 11.930 17.408 1.00 1.00 H new ATOM 539 N TRP A 111 17.788 5.304 19.113 1.00 1.00 N ATOM 540 CA TRP A 111 16.651 4.745 19.882 1.00 1.00 C ATOM 541 C TRP A 111 16.179 3.352 19.417 1.00 1.00 C ATOM 542 O TRP A 111 15.328 2.744 20.071 1.00 1.00 O ATOM 543 CB TRP A 111 15.495 5.759 19.906 1.00 1.00 C ATOM 544 CG TRP A 111 15.786 6.979 20.730 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.755 7.032 22.082 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.236 8.299 20.298 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.153 8.285 22.511 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.473 9.106 21.451 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.485 8.889 19.043 1.00 1.00 C ATOM 550 CZ2 TRP A 111 16.943 10.424 21.363 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.972 10.207 18.942 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.196 10.977 20.097 1.00 1.00 C ATOM 0 H TRP A 111 17.650 5.254 18.104 1.00 1.00 H new ATOM 0 HA TRP A 111 17.017 4.577 20.895 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.270 6.065 18.885 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.602 5.271 20.297 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.463 6.218 22.729 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.203 8.567 23.490 1.00 1.00 H new ATOM 0 HE3 TRP A 111 16.299 8.321 18.143 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.108 11.007 22.257 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 17.175 10.630 17.969 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.561 11.990 20.011 1.00 1.00 H new ATOM 563 N GLY A 112 16.761 2.810 18.342 1.00 1.00 N ATOM 564 CA GLY A 112 16.483 1.471 17.810 1.00 1.00 C ATOM 565 C GLY A 112 15.512 1.514 16.623 1.00 1.00 C ATOM 566 O GLY A 112 14.453 2.136 16.724 1.00 1.00 O ATOM 0 H GLY A 112 17.465 3.310 17.798 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.417 1.004 17.497 1.00 1.00 H new ATOM 0 HA3 GLY A 112 16.063 0.847 18.599 1.00 1.00 H new ATOM 570 N PRO A 113 15.811 0.842 15.493 1.00 1.00 N ATOM 571 CA PRO A 113 14.974 0.903 14.294 1.00 1.00 C ATOM 572 C PRO A 113 13.558 0.365 14.512 1.00 1.00 C ATOM 573 O PRO A 113 12.618 0.917 13.954 1.00 1.00 O ATOM 574 CB PRO A 113 15.726 0.120 13.211 1.00 1.00 C ATOM 575 CG PRO A 113 16.728 -0.733 13.976 1.00 1.00 C ATOM 576 CD PRO A 113 17.014 0.067 15.236 1.00 1.00 C ATOM 0 HA PRO A 113 14.817 1.941 14.001 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.046 -0.498 12.625 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.228 0.791 12.514 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.317 -1.714 14.212 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.635 -0.899 13.395 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.242 -0.591 16.074 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.877 0.718 15.099 1.00 1.00 H new ATOM 584 N GLU A 114 13.376 -0.658 15.353 1.00 1.00 N ATOM 585 CA GLU A 114 12.059 -1.241 15.635 1.00 1.00 C ATOM 586 C GLU A 114 11.151 -0.266 16.393 1.00 1.00 C ATOM 587 O GLU A 114 9.966 -0.128 16.077 1.00 1.00 O ATOM 588 CB GLU A 114 12.229 -2.542 16.438 1.00 1.00 C ATOM 589 CG GLU A 114 12.897 -3.652 15.617 1.00 1.00 C ATOM 590 CD GLU A 114 12.986 -4.957 16.433 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.986 -5.158 17.165 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.058 -5.800 16.345 1.00 1.00 O ATOM 0 H GLU A 114 14.139 -1.107 15.859 1.00 1.00 H new ATOM 0 HA GLU A 114 11.578 -1.458 14.681 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.827 -2.342 17.327 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.253 -2.885 16.781 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.329 -3.827 14.703 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.896 -3.337 15.316 1.00 1.00 H new ATOM 599 N ALA A 115 11.725 0.467 17.354 1.00 1.00 N ATOM 600 CA ALA A 115 11.029 1.533 18.078 1.00 1.00 C ATOM 601 C ALA A 115 10.646 2.682 17.130 1.00 1.00 C ATOM 602 O ALA A 115 9.495 3.113 17.095 1.00 1.00 O ATOM 603 CB ALA A 115 11.933 2.031 19.211 1.00 1.00 C ATOM 0 H ALA A 115 12.692 0.335 17.652 1.00 1.00 H new ATOM 0 HA ALA A 115 10.103 1.142 18.500 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.426 2.826 19.758 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.154 1.207 19.889 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.863 2.415 18.792 1.00 1.00 H new ATOM 609 N VAL A 116 11.592 3.134 16.306 1.00 1.00 N ATOM 610 CA VAL A 116 11.374 4.225 15.347 1.00 1.00 C ATOM 611 C VAL A 116 10.366 3.852 14.252 1.00 1.00 C ATOM 612 O VAL A 116 9.513 4.663 13.913 1.00 1.00 O ATOM 613 CB VAL A 116 12.718 4.674 14.760 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.565 5.754 13.686 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.615 5.255 15.858 1.00 1.00 C ATOM 0 H VAL A 116 12.538 2.753 16.283 1.00 1.00 H new ATOM 0 HA VAL A 116 10.929 5.063 15.883 1.00 1.00 H new ATOM 0 HB VAL A 116 13.158 3.783 14.312 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.548 6.032 13.307 1.00 1.00 H new ATOM 0 HG12 VAL A 116 11.956 5.370 12.868 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.081 6.630 14.117 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.564 5.569 15.424 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.123 6.114 16.313 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.797 4.496 16.619 1.00 1.00 H new ATOM 625 N GLU A 117 10.372 2.624 13.728 1.00 1.00 N ATOM 626 CA GLU A 117 9.316 2.178 12.809 1.00 1.00 C ATOM 627 C GLU A 117 7.948 2.076 13.509 1.00 1.00 C ATOM 628 O GLU A 117 6.917 2.251 12.860 1.00 1.00 O ATOM 629 CB GLU A 117 9.682 0.841 12.147 1.00 1.00 C ATOM 630 CG GLU A 117 10.802 0.959 11.100 1.00 1.00 C ATOM 631 CD GLU A 117 10.478 1.942 9.964 1.00 1.00 C ATOM 632 OE1 GLU A 117 9.380 1.861 9.365 1.00 1.00 O ATOM 633 OE2 GLU A 117 11.341 2.800 9.658 1.00 1.00 O ATOM 0 H GLU A 117 11.089 1.924 13.921 1.00 1.00 H new ATOM 0 HA GLU A 117 9.234 2.937 12.031 1.00 1.00 H new ATOM 0 HB2 GLU A 117 9.990 0.135 12.919 1.00 1.00 H new ATOM 0 HB3 GLU A 117 8.794 0.425 11.671 1.00 1.00 H new ATOM 0 HG2 GLU A 117 11.719 1.278 11.595 1.00 1.00 H new ATOM 0 HG3 GLU A 117 10.995 -0.025 10.674 1.00 1.00 H new ATOM 640 N SER A 118 7.908 1.857 14.829 1.00 1.00 N ATOM 641 CA SER A 118 6.667 1.968 15.613 1.00 1.00 C ATOM 642 C SER A 118 6.179 3.429 15.728 1.00 1.00 C ATOM 643 O SER A 118 4.971 3.673 15.794 1.00 1.00 O ATOM 644 CB SER A 118 6.817 1.307 16.983 1.00 1.00 C ATOM 645 OG SER A 118 5.558 1.196 17.633 1.00 1.00 O ATOM 0 H SER A 118 8.726 1.600 15.382 1.00 1.00 H new ATOM 0 HA SER A 118 5.893 1.426 15.070 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.260 0.318 16.867 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.499 1.891 17.600 1.00 1.00 H new ATOM 0 HG SER A 118 5.678 0.769 18.507 1.00 1.00 H new ATOM 651 N TRP A 119 7.084 4.422 15.662 1.00 1.00 N ATOM 652 CA TRP A 119 6.723 5.845 15.542 1.00 1.00 C ATOM 653 C TRP A 119 6.150 6.200 14.153 1.00 1.00 C ATOM 654 O TRP A 119 5.547 7.266 14.000 1.00 1.00 O ATOM 655 CB TRP A 119 7.926 6.775 15.809 1.00 1.00 C ATOM 656 CG TRP A 119 8.766 6.586 17.040 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.427 5.883 18.144 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.094 7.147 17.317 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.460 5.923 19.058 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.518 6.675 18.596 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.993 7.999 16.627 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.770 6.991 19.143 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.219 8.384 17.202 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.621 7.864 18.445 1.00 1.00 C ATOM 0 H TRP A 119 8.090 4.259 15.691 1.00 1.00 H new ATOM 0 HA TRP A 119 5.956 6.002 16.300 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.591 6.699 14.949 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.547 7.797 15.830 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.489 5.368 18.289 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.442 5.454 19.964 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.733 8.359 15.643 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.076 6.569 20.089 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.856 9.085 16.684 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.580 8.135 18.861 1.00 1.00 H new ATOM 675 N ALA A 120 6.358 5.356 13.132 1.00 1.00 N ATOM 676 CA ALA A 120 5.954 5.644 11.754 1.00 1.00 C ATOM 677 C ALA A 120 4.424 5.686 11.559 1.00 1.00 C ATOM 678 O ALA A 120 3.676 4.908 12.158 1.00 1.00 O ATOM 679 CB ALA A 120 6.575 4.631 10.786 1.00 1.00 C ATOM 0 H ALA A 120 6.814 4.450 13.243 1.00 1.00 H new ATOM 0 HA ALA A 120 6.328 6.644 11.534 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.263 4.862 9.768 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.662 4.683 10.853 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.243 3.626 11.048 1.00 1.00 H new ATOM 685 N THR A 121 3.970 6.537 10.634 1.00 1.00 N ATOM 686 CA THR A 121 2.581 6.641 10.152 1.00 1.00 C ATOM 687 C THR A 121 2.548 6.856 8.641 1.00 1.00 C ATOM 688 O THR A 121 3.113 7.810 8.113 1.00 1.00 O ATOM 689 CB THR A 121 1.806 7.775 10.855 1.00 1.00 C ATOM 690 OG1 THR A 121 2.608 8.911 11.120 1.00 1.00 O ATOM 691 CG2 THR A 121 1.220 7.338 12.192 1.00 1.00 C ATOM 0 H THR A 121 4.588 7.207 10.176 1.00 1.00 H new ATOM 0 HA THR A 121 2.091 5.698 10.395 1.00 1.00 H new ATOM 0 HB THR A 121 1.014 8.029 10.150 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.525 9.156 12.065 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.685 8.173 12.645 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.531 6.508 12.034 1.00 1.00 H new ATOM 0 HG23 THR A 121 2.024 7.020 12.855 1.00 1.00 H new ATOM 699 N LEU A 122 1.899 5.933 7.931 1.00 1.00 N ATOM 700 CA LEU A 122 1.722 5.976 6.479 1.00 1.00 C ATOM 701 C LEU A 122 0.645 6.999 6.100 1.00 1.00 C ATOM 702 O LEU A 122 -0.518 6.836 6.471 1.00 1.00 O ATOM 703 CB LEU A 122 1.341 4.556 6.018 1.00 1.00 C ATOM 704 CG LEU A 122 2.536 3.582 5.998 1.00 1.00 C ATOM 705 CD1 LEU A 122 2.043 2.137 5.909 1.00 1.00 C ATOM 706 CD2 LEU A 122 3.435 3.839 4.786 1.00 1.00 C ATOM 0 H LEU A 122 1.471 5.113 8.361 1.00 1.00 H new ATOM 0 HA LEU A 122 2.641 6.291 5.985 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.570 4.161 6.679 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.908 4.609 5.019 1.00 1.00 H new ATOM 0 HG LEU A 122 3.097 3.742 6.919 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.898 1.461 5.896 1.00 1.00 H new ATOM 0 HD12 LEU A 122 1.416 1.913 6.772 1.00 1.00 H new ATOM 0 HD13 LEU A 122 1.463 2.006 4.996 1.00 1.00 H new ATOM 0 HD21 LEU A 122 4.270 3.138 4.797 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.859 3.703 3.871 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.817 4.859 4.826 1.00 1.00 H new ATOM 718 N LEU A 123 1.004 8.040 5.342 1.00 1.00 N ATOM 719 CA LEU A 123 0.101 9.130 4.935 1.00 1.00 C ATOM 720 C LEU A 123 -0.785 8.742 3.724 1.00 1.00 C ATOM 721 O LEU A 123 -0.853 9.451 2.718 1.00 1.00 O ATOM 722 CB LEU A 123 0.915 10.421 4.700 1.00 1.00 C ATOM 723 CG LEU A 123 1.795 10.897 5.874 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.322 12.297 5.566 1.00 1.00 C ATOM 725 CD2 LEU A 123 1.035 10.962 7.202 1.00 1.00 C ATOM 0 H LEU A 123 1.952 8.154 4.984 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.601 9.321 5.747 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.556 10.268 3.832 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.221 11.222 4.446 1.00 1.00 H new ATOM 0 HG LEU A 123 2.601 10.171 5.981 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.945 12.641 6.391 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.914 12.270 4.651 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.483 12.981 5.435 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.707 11.303 7.989 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.201 11.658 7.110 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.656 9.971 7.453 1.00 1.00 H new