USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ 174:sc= -0.316 (180deg=-0.395) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.95! X(o=-2.9!,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0125 X(o=-0.013,f=-0.22) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ILE A 1 2.092 -0.002 -1.242 1.00 0.00 C ATOM 3 C ILE A 1 1.846 1.274 -2.040 1.00 0.00 C ATOM 4 O ILE A 1 1.761 1.243 -3.268 1.00 0.00 O ATOM 5 CB ILE A 1 1.739 -1.218 -2.118 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.227 -1.294 -2.338 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.251 -2.499 -1.477 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.171 -2.169 -3.506 1.00 0.00 C ATOM 0 H1 ILE A 1 1.435 -0.920 0.474 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.683 0.753 0.624 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.324 0.168 -0.210 1.00 0.00 H new ATOM 0 HA ILE A 1 3.145 -0.058 -0.965 1.00 0.00 H new ATOM 0 HB ILE A 1 2.223 -1.101 -3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.245 -1.674 -1.432 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.159 -0.288 -2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.994 -3.350 -2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.334 -2.443 -1.367 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.793 -2.623 -0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.257 -2.176 -3.602 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.272 -1.777 -4.422 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.185 -3.185 -3.337 1.00 0.00 H new ATOM 20 N SER A 2 1.735 2.395 -1.335 1.00 0.00 N ATOM 21 CA SER A 2 1.497 3.682 -1.977 1.00 0.00 C ATOM 22 C SER A 2 2.813 4.401 -2.257 1.00 0.00 C ATOM 23 O SER A 2 3.095 5.450 -1.677 1.00 0.00 O ATOM 24 CB SER A 2 0.602 4.557 -1.098 1.00 0.00 C ATOM 25 OG SER A 2 -0.702 4.011 -0.993 1.00 0.00 O ATOM 0 H SER A 2 1.806 2.438 -0.318 1.00 0.00 H new ATOM 0 HA SER A 2 0.994 3.499 -2.926 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.042 4.650 -0.105 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.546 5.562 -1.517 1.00 0.00 H new ATOM 0 HG SER A 2 -1.254 4.588 -0.425 1.00 0.00 H new ATOM 31 N ILE A 3 3.614 3.829 -3.150 1.00 0.00 N ATOM 32 CA ILE A 3 4.899 4.414 -3.508 1.00 0.00 C ATOM 33 C ILE A 3 5.209 4.199 -4.986 1.00 0.00 C ATOM 34 O ILE A 3 4.818 3.189 -5.572 1.00 0.00 O ATOM 35 CB ILE A 3 6.043 3.822 -2.664 1.00 0.00 C ATOM 36 CG1 ILE A 3 5.673 3.842 -1.180 1.00 0.00 C ATOM 37 CG2 ILE A 3 7.333 4.592 -2.905 1.00 0.00 C ATOM 38 CD1 ILE A 3 6.721 3.213 -0.288 1.00 0.00 C ATOM 0 H ILE A 3 3.395 2.961 -3.639 1.00 0.00 H new ATOM 0 HA ILE A 3 4.825 5.483 -3.306 1.00 0.00 H new ATOM 0 HB ILE A 3 6.200 2.787 -2.966 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.513 4.874 -0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.728 3.317 -1.042 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.132 4.161 -2.301 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.602 4.531 -3.960 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.191 5.636 -2.627 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.392 3.262 0.750 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.865 2.171 -0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.662 3.752 -0.397 1.00 0.00 H new ATOM 50 N ASP A 4 5.914 5.154 -5.582 1.00 0.00 N ATOM 51 CA ASP A 4 6.279 5.068 -6.992 1.00 0.00 C ATOM 52 C ASP A 4 7.452 4.112 -7.192 1.00 0.00 C ATOM 53 O ASP A 4 8.240 3.859 -6.280 1.00 0.00 O ATOM 54 CB ASP A 4 6.635 6.453 -7.534 1.00 0.00 C ATOM 55 CG ASP A 4 8.109 6.774 -7.378 1.00 0.00 C ATOM 56 OD1 ASP A 4 8.622 6.666 -6.245 1.00 0.00 O ATOM 57 OD2 ASP A 4 8.748 7.135 -8.388 1.00 0.00 O ATOM 0 H ASP A 4 6.244 5.997 -5.111 1.00 0.00 H new ATOM 0 HA ASP A 4 5.421 4.681 -7.542 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.364 6.508 -8.588 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.045 7.207 -7.013 1.00 0.00 H new ATOM 62 N PRO A 5 7.571 3.568 -8.412 1.00 0.00 N ATOM 63 CA PRO A 5 8.644 2.632 -8.760 1.00 0.00 C ATOM 64 C PRO A 5 10.008 3.311 -8.822 1.00 0.00 C ATOM 65 O PRO A 5 10.119 4.537 -8.819 1.00 0.00 O ATOM 66 CB PRO A 5 8.235 2.124 -10.145 1.00 0.00 C ATOM 67 CG PRO A 5 7.389 3.210 -10.713 1.00 0.00 C ATOM 68 CD PRO A 5 6.667 3.826 -9.546 1.00 0.00 C ATOM 0 HA PRO A 5 8.754 1.842 -8.017 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.107 1.934 -10.770 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.682 1.187 -10.076 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.000 3.951 -11.229 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.684 2.814 -11.443 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.502 4.893 -9.694 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.689 3.370 -9.392 1.00 0.00 H new ATOM 76 N PRO A 6 11.072 2.497 -8.881 1.00 0.00 N ATOM 77 CA PRO A 6 12.449 2.997 -8.946 1.00 0.00 C ATOM 78 C PRO A 6 12.761 3.663 -10.282 1.00 0.00 C ATOM 79 O PRO A 6 11.931 3.670 -11.192 1.00 0.00 O ATOM 80 CB PRO A 6 13.294 1.734 -8.767 1.00 0.00 C ATOM 81 CG PRO A 6 12.420 0.623 -9.238 1.00 0.00 C ATOM 82 CD PRO A 6 11.015 1.025 -8.888 1.00 0.00 C ATOM 0 HA PRO A 6 12.640 3.764 -8.195 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.214 1.788 -9.349 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.583 1.596 -7.725 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.526 0.471 -10.312 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.689 -0.317 -8.755 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.297 0.654 -9.620 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.714 0.630 -7.918 1.00 0.00 H new ATOM 90 N CYS A 7 13.962 4.220 -10.394 1.00 0.00 N ATOM 91 CA CYS A 7 14.384 4.888 -11.619 1.00 0.00 C ATOM 92 C CYS A 7 14.643 3.874 -12.730 1.00 0.00 C ATOM 93 O CYS A 7 14.486 2.669 -12.534 1.00 0.00 O ATOM 94 CB CYS A 7 15.646 5.715 -11.365 1.00 0.00 C ATOM 95 SG CYS A 7 15.318 7.426 -10.831 1.00 0.00 S ATOM 0 H CYS A 7 14.661 4.222 -9.651 1.00 0.00 H new ATOM 0 HA CYS A 7 13.580 5.552 -11.937 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.247 5.217 -10.604 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.242 5.738 -12.277 1.00 0.00 H new ATOM 100 N ARG A 8 15.040 4.372 -13.897 1.00 0.00 N ATOM 101 CA ARG A 8 15.319 3.510 -15.039 1.00 0.00 C ATOM 102 C ARG A 8 16.326 2.425 -14.669 1.00 0.00 C ATOM 103 O ARG A 8 16.855 2.408 -13.557 1.00 0.00 O ATOM 104 CB ARG A 8 15.853 4.338 -16.210 1.00 0.00 C ATOM 105 CG ARG A 8 14.761 4.932 -17.084 1.00 0.00 C ATOM 106 CD ARG A 8 15.239 6.187 -17.797 1.00 0.00 C ATOM 107 NE ARG A 8 16.431 5.938 -18.604 1.00 0.00 N ATOM 108 CZ ARG A 8 16.819 6.721 -19.604 1.00 0.00 C ATOM 109 NH1 ARG A 8 16.113 7.799 -19.918 1.00 0.00 N ATOM 110 NH2 ARG A 8 17.915 6.428 -20.291 1.00 0.00 N ATOM 0 H ARG A 8 15.175 5.367 -14.076 1.00 0.00 H new ATOM 0 HA ARG A 8 14.387 3.030 -15.336 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.474 5.145 -15.820 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.497 3.709 -16.825 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.441 4.194 -17.819 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.892 5.169 -16.471 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.442 6.567 -18.436 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.455 6.962 -17.061 1.00 0.00 H new ATOM 0 HE ARG A 8 16.997 5.117 -18.387 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.270 8.028 -19.391 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.413 8.399 -20.686 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.461 5.600 -20.052 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.212 7.030 -21.059 1.00 0.00 H new ATOM 124 N PHE A 9 16.584 1.520 -15.607 1.00 0.00 N ATOM 125 CA PHE A 9 17.526 0.430 -15.379 1.00 0.00 C ATOM 126 C PHE A 9 18.901 0.970 -14.997 1.00 0.00 C ATOM 127 O PHE A 9 19.553 1.654 -15.786 1.00 0.00 O ATOM 128 CB PHE A 9 17.639 -0.445 -16.629 1.00 0.00 C ATOM 129 CG PHE A 9 18.640 -1.556 -16.494 1.00 0.00 C ATOM 130 CD1 PHE A 9 18.592 -2.423 -15.415 1.00 0.00 C ATOM 131 CD2 PHE A 9 19.630 -1.733 -17.448 1.00 0.00 C ATOM 132 CE1 PHE A 9 19.512 -3.447 -15.288 1.00 0.00 C ATOM 133 CE2 PHE A 9 20.553 -2.755 -17.327 1.00 0.00 C ATOM 134 CZ PHE A 9 20.494 -3.612 -16.245 1.00 0.00 C ATOM 0 H PHE A 9 16.154 1.520 -16.532 1.00 0.00 H new ATOM 0 HA PHE A 9 17.150 -0.174 -14.553 1.00 0.00 H new ATOM 0 HB2 PHE A 9 16.662 -0.872 -16.853 1.00 0.00 H new ATOM 0 HB3 PHE A 9 17.915 0.181 -17.477 1.00 0.00 H new ATOM 0 HD1 PHE A 9 17.826 -2.298 -14.664 1.00 0.00 H new ATOM 0 HD2 PHE A 9 19.681 -1.065 -18.295 1.00 0.00 H new ATOM 0 HE1 PHE A 9 19.463 -4.117 -14.442 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.319 -2.883 -18.077 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.215 -4.410 -16.148 1.00 0.00 H new ATOM 144 N CYS A 10 19.335 0.658 -13.780 1.00 0.00 N ATOM 145 CA CYS A 10 20.632 1.112 -13.291 1.00 0.00 C ATOM 146 C CYS A 10 20.667 2.633 -13.173 1.00 0.00 C ATOM 147 O CYS A 10 21.719 3.254 -13.323 1.00 0.00 O ATOM 148 CB CYS A 10 21.747 0.636 -14.224 1.00 0.00 C ATOM 149 SG CYS A 10 22.411 -1.009 -13.810 1.00 0.00 S ATOM 0 H CYS A 10 18.808 0.093 -13.115 1.00 0.00 H new ATOM 0 HA CYS A 10 20.789 0.685 -12.301 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.368 0.616 -15.246 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.561 1.361 -14.200 1.00 0.00 H new ATOM 154 N TYR A 11 19.509 3.226 -12.903 1.00 0.00 N ATOM 155 CA TYR A 11 19.406 4.674 -12.767 1.00 0.00 C ATOM 156 C TYR A 11 19.003 5.061 -11.348 1.00 0.00 C ATOM 157 O TYR A 11 18.689 4.202 -10.523 1.00 0.00 O ATOM 158 CB TYR A 11 18.391 5.231 -13.767 1.00 0.00 C ATOM 159 CG TYR A 11 18.987 5.554 -15.119 1.00 0.00 C ATOM 160 CD1 TYR A 11 19.852 4.668 -15.748 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.684 6.746 -15.766 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.400 4.960 -16.983 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.226 7.045 -17.001 1.00 0.00 C ATOM 164 CZ TYR A 11 20.083 6.149 -17.605 1.00 0.00 C ATOM 165 OH TYR A 11 20.625 6.443 -18.836 1.00 0.00 O ATOM 0 H TYR A 11 18.629 2.726 -12.774 1.00 0.00 H new ATOM 0 HA TYR A 11 20.386 5.103 -12.977 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.587 4.507 -13.897 1.00 0.00 H new ATOM 0 HB3 TYR A 11 17.943 6.134 -13.352 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.101 3.735 -15.264 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.014 7.450 -15.296 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.072 4.261 -17.458 1.00 0.00 H new ATOM 0 HE2 TYR A 11 18.980 7.975 -17.491 1.00 0.00 H new ATOM 0 HH TYR A 11 20.300 7.317 -19.136 1.00 0.00 H new ATOM 175 N HIS A 12 19.013 6.361 -11.069 1.00 0.00 N ATOM 176 CA HIS A 12 18.648 6.863 -9.750 1.00 0.00 C ATOM 177 C HIS A 12 18.376 8.364 -9.796 1.00 0.00 C ATOM 178 O HIS A 12 18.932 9.080 -10.629 1.00 0.00 O ATOM 179 CB HIS A 12 19.757 6.565 -8.741 1.00 0.00 C ATOM 180 CG HIS A 12 21.018 7.334 -8.992 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.229 6.729 -9.255 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.250 8.667 -9.021 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.152 7.657 -9.434 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.584 8.842 -9.297 1.00 0.00 N ATOM 0 H HIS A 12 19.270 7.085 -11.739 1.00 0.00 H new ATOM 0 HA HIS A 12 17.736 6.355 -9.436 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.396 6.793 -7.738 1.00 0.00 H new ATOM 0 HB3 HIS A 12 19.981 5.498 -8.764 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.522 9.448 -8.858 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.194 7.478 -9.655 1.00 0.00 H new ATOM 0 HE2 HIS A 12 23.059 9.741 -9.382 1.00 0.00 H new ATOM 192 N ARG A 13 17.517 8.833 -8.897 1.00 0.00 N ATOM 193 CA ARG A 13 17.171 10.248 -8.836 1.00 0.00 C ATOM 194 C ARG A 13 18.349 11.075 -8.331 1.00 0.00 C ATOM 195 O ARG A 13 18.812 10.892 -7.205 1.00 0.00 O ATOM 196 CB ARG A 13 15.959 10.459 -7.928 1.00 0.00 C ATOM 197 CG ARG A 13 15.211 11.755 -8.201 1.00 0.00 C ATOM 198 CD ARG A 13 13.790 11.702 -7.663 1.00 0.00 C ATOM 199 NE ARG A 13 13.756 11.713 -6.203 1.00 0.00 N ATOM 200 CZ ARG A 13 13.874 12.817 -5.474 1.00 0.00 C ATOM 201 NH1 ARG A 13 14.034 13.993 -6.066 1.00 0.00 N ATOM 202 NH2 ARG A 13 13.833 12.747 -4.150 1.00 0.00 N ATOM 0 H ARG A 13 17.048 8.254 -8.201 1.00 0.00 H new ATOM 0 HA ARG A 13 16.923 10.580 -9.844 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.273 9.621 -8.051 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.288 10.451 -6.889 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.744 12.588 -7.742 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.188 11.944 -9.274 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.226 12.553 -8.045 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.297 10.802 -8.030 1.00 0.00 H new ATOM 0 HE ARG A 13 13.635 10.825 -5.717 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.067 14.051 -7.084 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.124 14.839 -5.503 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.711 11.845 -3.691 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.924 13.596 -3.591 1.00 0.00 H new ATOM 216 N ASP A 14 18.830 11.985 -9.171 1.00 0.00 N ATOM 217 CA ASP A 14 19.954 12.841 -8.811 1.00 0.00 C ATOM 218 C ASP A 14 19.476 14.069 -8.041 1.00 0.00 C ATOM 219 O ASP A 14 18.290 14.206 -7.745 1.00 0.00 O ATOM 220 CB ASP A 14 20.716 13.274 -10.064 1.00 0.00 C ATOM 221 CG ASP A 14 19.972 14.331 -10.857 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.841 14.050 -11.304 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.522 15.439 -11.032 1.00 0.00 O ATOM 0 H ASP A 14 18.459 12.149 -10.107 1.00 0.00 H new ATOM 0 HA ASP A 14 20.624 12.269 -8.169 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.693 13.661 -9.776 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.891 12.405 -10.698 1.00 0.00 H new ATOM 228 N GLY A 15 20.410 14.958 -7.717 1.00 0.00 N ATOM 229 CA GLY A 15 20.066 16.162 -6.984 1.00 0.00 C ATOM 230 C GLY A 15 19.117 17.059 -7.753 1.00 0.00 C ATOM 231 O GLY A 15 18.362 17.830 -7.161 1.00 0.00 O ATOM 0 H GLY A 15 21.399 14.866 -7.949 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.610 15.887 -6.033 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.976 16.715 -6.753 1.00 0.00 H new ATOM 235 N SER A 16 19.155 16.960 -9.078 1.00 0.00 N ATOM 236 CA SER A 16 18.296 17.772 -9.931 1.00 0.00 C ATOM 237 C SER A 16 16.861 17.254 -9.908 1.00 0.00 C ATOM 238 O SER A 16 15.917 17.993 -10.184 1.00 0.00 O ATOM 239 CB SER A 16 18.825 17.779 -11.367 1.00 0.00 C ATOM 240 OG SER A 16 18.250 18.834 -12.117 1.00 0.00 O ATOM 0 H SER A 16 19.772 16.325 -9.584 1.00 0.00 H new ATOM 0 HA SER A 16 18.302 18.791 -9.545 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.910 17.885 -11.358 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.602 16.825 -11.845 1.00 0.00 H new ATOM 0 HG SER A 16 18.605 18.818 -13.030 1.00 0.00 H new ATOM 246 N GLY A 17 16.705 15.976 -9.576 1.00 0.00 N ATOM 247 CA GLY A 17 15.384 15.379 -9.523 1.00 0.00 C ATOM 248 C GLY A 17 15.072 14.550 -10.754 1.00 0.00 C ATOM 249 O GLY A 17 13.920 14.465 -11.177 1.00 0.00 O ATOM 0 H GLY A 17 17.471 15.344 -9.343 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.308 14.750 -8.636 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.637 16.166 -9.420 1.00 0.00 H new ATOM 253 N ASN A 18 16.102 13.940 -11.331 1.00 0.00 N ATOM 254 CA ASN A 18 15.932 13.116 -12.523 1.00 0.00 C ATOM 255 C ASN A 18 16.726 11.819 -12.404 1.00 0.00 C ATOM 256 O ASN A 18 17.713 11.747 -11.672 1.00 0.00 O ATOM 257 CB ASN A 18 16.375 13.887 -13.768 1.00 0.00 C ATOM 258 CG ASN A 18 15.239 14.671 -14.397 1.00 0.00 C ATOM 259 OD1 ASN A 18 14.162 14.130 -14.650 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.476 15.952 -14.654 1.00 0.00 N ATOM 0 H ASN A 18 17.063 14.000 -10.993 1.00 0.00 H new ATOM 0 HA ASN A 18 14.875 12.867 -12.616 1.00 0.00 H new ATOM 0 HB2 ASN A 18 17.181 14.571 -13.501 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.780 13.188 -14.500 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.750 16.530 -15.078 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.384 16.358 -14.427 1.00 0.00 H new ATOM 267 N CYS A 19 16.289 10.796 -13.131 1.00 0.00 N ATOM 268 CA CYS A 19 16.957 9.500 -13.109 1.00 0.00 C ATOM 269 C CYS A 19 18.195 9.512 -14.001 1.00 0.00 C ATOM 270 O CYS A 19 18.142 9.952 -15.150 1.00 0.00 O ATOM 271 CB CYS A 19 15.997 8.400 -13.564 1.00 0.00 C ATOM 272 SG CYS A 19 14.463 8.300 -12.587 1.00 0.00 S ATOM 0 H CYS A 19 15.474 10.840 -13.743 1.00 0.00 H new ATOM 0 HA CYS A 19 17.270 9.298 -12.085 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.739 8.568 -14.610 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.511 7.440 -13.513 1.00 0.00 H new ATOM 277 N VAL A 20 19.309 9.024 -13.465 1.00 0.00 N ATOM 278 CA VAL A 20 20.560 8.977 -14.212 1.00 0.00 C ATOM 279 C VAL A 20 21.330 7.695 -13.913 1.00 0.00 C ATOM 280 O VAL A 20 21.302 7.189 -12.791 1.00 0.00 O ATOM 281 CB VAL A 20 21.454 10.187 -13.886 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.818 11.473 -14.393 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.719 10.267 -12.391 1.00 0.00 C ATOM 0 H VAL A 20 19.371 8.656 -12.516 1.00 0.00 H new ATOM 0 HA VAL A 20 20.298 9.003 -15.270 1.00 0.00 H new ATOM 0 HB VAL A 20 22.410 10.058 -14.394 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.464 12.318 -14.153 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.686 11.412 -15.473 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.848 11.612 -13.916 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.353 11.128 -12.179 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.774 10.373 -11.859 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.221 9.357 -12.061 1.00 0.00 H new ATOM 293 N TYR A 21 22.017 7.175 -14.924 1.00 0.00 N ATOM 294 CA TYR A 21 22.794 5.951 -14.770 1.00 0.00 C ATOM 295 C TYR A 21 23.754 6.059 -13.589 1.00 0.00 C ATOM 296 O TYR A 21 24.580 6.971 -13.527 1.00 0.00 O ATOM 297 CB TYR A 21 23.576 5.654 -16.051 1.00 0.00 C ATOM 298 CG TYR A 21 24.511 4.472 -15.930 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.020 3.173 -15.909 1.00 0.00 C ATOM 300 CD2 TYR A 21 25.885 4.655 -15.838 1.00 0.00 C ATOM 301 CE1 TYR A 21 24.870 2.090 -15.798 1.00 0.00 C ATOM 302 CE2 TYR A 21 26.743 3.578 -15.728 1.00 0.00 C ATOM 303 CZ TYR A 21 26.231 2.297 -15.708 1.00 0.00 C ATOM 304 OH TYR A 21 27.081 1.221 -15.598 1.00 0.00 O ATOM 0 H TYR A 21 22.052 7.582 -15.859 1.00 0.00 H new ATOM 0 HA TYR A 21 22.100 5.133 -14.577 1.00 0.00 H new ATOM 0 HB2 TYR A 21 22.872 5.468 -16.862 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.153 6.536 -16.327 1.00 0.00 H new ATOM 0 HD1 TYR A 21 22.955 3.007 -15.981 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.289 5.656 -15.853 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.471 1.086 -15.782 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.809 3.738 -15.658 1.00 0.00 H new ATOM 0 HH TYR A 21 28.006 1.539 -15.546 1.00 0.00 H new ATOM 314 N ASP A 22 23.639 5.122 -12.655 1.00 0.00 N ATOM 315 CA ASP A 22 24.497 5.109 -11.476 1.00 0.00 C ATOM 316 C ASP A 22 25.940 4.793 -11.856 1.00 0.00 C ATOM 317 O ASP A 22 26.370 3.641 -11.798 1.00 0.00 O ATOM 318 CB ASP A 22 23.988 4.085 -10.460 1.00 0.00 C ATOM 319 CG ASP A 22 24.392 4.429 -9.039 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.094 5.445 -8.851 1.00 0.00 O ATOM 321 OD2 ASP A 22 24.005 3.683 -8.116 1.00 0.00 O ATOM 0 H ASP A 22 22.960 4.362 -12.691 1.00 0.00 H new ATOM 0 HA ASP A 22 24.469 6.101 -11.026 1.00 0.00 H new ATOM 0 HB2 ASP A 22 22.901 4.026 -10.521 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.376 3.099 -10.716 1.00 0.00 H new ATOM 326 N ALA A 23 26.683 5.823 -12.248 1.00 0.00 N ATOM 327 CA ALA A 23 28.077 5.655 -12.637 1.00 0.00 C ATOM 328 C ALA A 23 28.933 5.234 -11.447 1.00 0.00 C ATOM 329 O ALA A 23 30.052 4.750 -11.616 1.00 0.00 O ATOM 330 CB ALA A 23 28.614 6.942 -13.247 1.00 0.00 C ATOM 0 H ALA A 23 26.342 6.783 -12.304 1.00 0.00 H new ATOM 0 HA ALA A 23 28.126 4.863 -13.384 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.656 6.802 -13.533 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.027 7.199 -14.129 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.543 7.748 -12.517 1.00 0.00 H new ATOM 336 N TYR A 24 28.400 5.422 -10.245 1.00 0.00 N ATOM 337 CA TYR A 24 29.116 5.065 -9.027 1.00 0.00 C ATOM 338 C TYR A 24 28.891 3.598 -8.673 1.00 0.00 C ATOM 339 O TYR A 24 29.379 3.112 -7.654 1.00 0.00 O ATOM 340 CB TYR A 24 28.668 5.955 -7.867 1.00 0.00 C ATOM 341 CG TYR A 24 29.491 7.215 -7.717 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.392 8.247 -8.641 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.367 7.372 -6.649 1.00 0.00 C ATOM 344 CE1 TYR A 24 30.143 9.399 -8.509 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.120 8.522 -6.508 1.00 0.00 C ATOM 346 CZ TYR A 24 31.005 9.532 -7.440 1.00 0.00 C ATOM 347 OH TYR A 24 31.754 10.678 -7.303 1.00 0.00 O ATOM 0 H TYR A 24 27.474 5.820 -10.088 1.00 0.00 H new ATOM 0 HA TYR A 24 30.181 5.219 -9.204 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.623 6.229 -8.013 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.721 5.384 -6.940 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.716 8.147 -9.477 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.460 6.583 -5.918 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.056 10.191 -9.238 1.00 0.00 H new ATOM 0 HE2 TYR A 24 31.795 8.629 -5.672 1.00 0.00 H new ATOM 0 HH TYR A 24 32.308 10.612 -6.497 1.00 0.00 H new ATOM 357 N GLY A 25 28.149 2.897 -9.526 1.00 0.00 N ATOM 358 CA GLY A 25 27.872 1.493 -9.287 1.00 0.00 C ATOM 359 C GLY A 25 26.388 1.202 -9.195 1.00 0.00 C ATOM 360 O GLY A 25 25.770 1.411 -8.150 1.00 0.00 O ATOM 0 H GLY A 25 27.735 3.277 -10.378 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.306 0.898 -10.091 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.358 1.182 -8.362 1.00 0.00 H new ATOM 364 N CYS A 26 25.811 0.721 -10.291 1.00 0.00 N ATOM 365 CA CYS A 26 24.389 0.403 -10.331 1.00 0.00 C ATOM 366 C CYS A 26 24.149 -1.062 -9.976 1.00 0.00 C ATOM 367 O CYS A 26 23.146 -1.652 -10.376 1.00 0.00 O ATOM 368 CB CYS A 26 23.816 0.703 -11.718 1.00 0.00 C ATOM 369 SG CYS A 26 24.289 -0.506 -12.995 1.00 0.00 S ATOM 0 H CYS A 26 26.307 0.543 -11.164 1.00 0.00 H new ATOM 0 HA CYS A 26 23.882 1.026 -9.594 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.729 0.737 -11.650 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.148 1.693 -12.030 1.00 0.00 H new ATOM 374 N GLY A 27 25.077 -1.642 -9.222 1.00 0.00 N ATOM 375 CA GLY A 27 24.948 -3.032 -8.825 1.00 0.00 C ATOM 376 C GLY A 27 25.493 -3.986 -9.870 1.00 0.00 C ATOM 377 O GLY A 27 25.427 -5.203 -9.703 1.00 0.00 O ATOM 0 H GLY A 27 25.916 -1.174 -8.879 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.476 -3.188 -7.884 1.00 0.00 H new ATOM 0 HA3 GLY A 27 23.898 -3.259 -8.643 1.00 0.00 H new ATOM 381 N ALA A 28 26.032 -3.432 -10.951 1.00 0.00 N ATOM 382 CA ALA A 28 26.590 -4.242 -12.027 1.00 0.00 C ATOM 383 C ALA A 28 27.527 -3.418 -12.904 1.00 0.00 C ATOM 384 O ALA A 28 27.140 -2.951 -13.975 1.00 0.00 O ATOM 385 CB ALA A 28 25.475 -4.847 -12.866 1.00 0.00 C ATOM 0 H ALA A 28 26.094 -2.426 -11.105 1.00 0.00 H new ATOM 0 HA ALA A 28 27.169 -5.049 -11.578 1.00 0.00 H new ATOM 0 HB1 ALA A 28 25.907 -5.449 -13.665 1.00 0.00 H new ATOM 0 HB2 ALA A 28 24.847 -5.477 -12.236 1.00 0.00 H new ATOM 0 HB3 ALA A 28 24.871 -4.049 -13.298 1.00 0.00 H new ATOM 391 N VAL A 29 28.762 -3.244 -12.443 1.00 0.00 N ATOM 392 CA VAL A 29 29.754 -2.477 -13.186 1.00 0.00 C ATOM 393 C VAL A 29 30.499 -3.360 -14.181 1.00 0.00 C ATOM 394 O VAL A 29 30.506 -4.584 -14.056 1.00 0.00 O ATOM 395 CB VAL A 29 30.774 -1.814 -12.241 1.00 0.00 C ATOM 396 CG1 VAL A 29 31.799 -1.018 -13.035 1.00 0.00 C ATOM 397 CG2 VAL A 29 30.064 -0.925 -11.231 1.00 0.00 C ATOM 0 H VAL A 29 29.099 -3.624 -11.558 1.00 0.00 H new ATOM 0 HA VAL A 29 29.213 -1.701 -13.727 1.00 0.00 H new ATOM 0 HB VAL A 29 31.300 -2.597 -11.696 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.511 -0.557 -12.351 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.329 -1.684 -13.716 1.00 0.00 H new ATOM 0 HG13 VAL A 29 31.292 -0.242 -13.608 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.799 -0.465 -10.571 1.00 0.00 H new ATOM 0 HG22 VAL A 29 29.511 -0.147 -11.757 1.00 0.00 H new ATOM 0 HG23 VAL A 29 29.373 -1.526 -10.640 1.00 0.00 H new TER 407 VAL A 29