USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ 154:sc= 0.0403 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0221 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.128 K(o=-0.13,f=-2.1!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -62:sc= 1.22 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -1.92 X(o=-1.9,f=-1.6) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.116 0.042 -2.663 1.00 0.00 N ATOM 2 CA THR A 1 -8.620 1.439 -2.803 1.00 0.00 C ATOM 3 C THR A 1 -7.453 1.703 -1.852 1.00 0.00 C ATOM 4 O THR A 1 -7.471 1.255 -0.706 1.00 0.00 O ATOM 5 CB THR A 1 -9.776 2.404 -2.509 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.896 2.106 -3.324 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.421 3.861 -2.735 1.00 0.00 C ATOM 0 H1 THR A 1 -10.116 -0.001 -2.946 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.556 -0.588 -3.272 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.023 -0.262 -1.673 1.00 0.00 H new ATOM 0 HA THR A 1 -8.258 1.592 -3.820 1.00 0.00 H new ATOM 0 HB THR A 1 -10.003 2.264 -1.452 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.624 2.730 -3.121 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.285 4.485 -2.508 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.592 4.139 -2.085 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.131 4.008 -3.775 1.00 0.00 H new ATOM 17 N PRO A 2 -6.419 2.435 -2.317 1.00 0.00 N ATOM 18 CA PRO A 2 -5.237 2.754 -1.505 1.00 0.00 C ATOM 19 C PRO A 2 -5.441 3.960 -0.590 1.00 0.00 C ATOM 20 O PRO A 2 -4.549 4.796 -0.433 1.00 0.00 O ATOM 21 CB PRO A 2 -4.181 3.053 -2.567 1.00 0.00 C ATOM 22 CG PRO A 2 -4.949 3.647 -3.700 1.00 0.00 C ATOM 23 CD PRO A 2 -6.314 3.005 -3.678 1.00 0.00 C ATOM 0 HA PRO A 2 -4.977 1.945 -0.822 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.427 3.745 -2.193 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.658 2.147 -2.873 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.028 4.729 -3.590 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.447 3.459 -4.649 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.101 3.735 -3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.404 2.233 -4.442 1.00 0.00 H new ATOM 31 N TYR A 3 -6.612 4.027 0.030 1.00 0.00 N ATOM 32 CA TYR A 3 -6.934 5.106 0.950 1.00 0.00 C ATOM 33 C TYR A 3 -6.687 4.652 2.387 1.00 0.00 C ATOM 34 O TYR A 3 -5.883 5.250 3.101 1.00 0.00 O ATOM 35 CB TYR A 3 -8.386 5.547 0.766 1.00 0.00 C ATOM 36 CG TYR A 3 -8.537 7.014 0.423 1.00 0.00 C ATOM 37 CD1 TYR A 3 -7.881 7.566 -0.672 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.335 7.849 1.196 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.015 8.904 -0.986 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.475 9.189 0.888 1.00 0.00 C ATOM 41 CZ TYR A 3 -8.813 9.711 -0.203 1.00 0.00 C ATOM 42 OH TYR A 3 -8.951 11.048 -0.512 1.00 0.00 O ATOM 0 H TYR A 3 -7.358 3.341 -0.090 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.290 5.959 0.736 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.841 4.949 -0.024 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.939 5.338 1.682 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.255 6.937 -1.288 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.854 7.444 2.052 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.498 9.316 -1.840 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.100 9.824 1.499 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.548 11.474 0.138 1.00 0.00 H new ATOM 52 N PRO A 4 -7.369 3.571 2.828 1.00 0.00 N ATOM 53 CA PRO A 4 -7.213 3.033 4.170 1.00 0.00 C ATOM 54 C PRO A 4 -6.151 1.930 4.261 1.00 0.00 C ATOM 55 O PRO A 4 -6.033 1.269 5.295 1.00 0.00 O ATOM 56 CB PRO A 4 -8.603 2.465 4.442 1.00 0.00 C ATOM 57 CG PRO A 4 -9.082 1.979 3.112 1.00 0.00 C ATOM 58 CD PRO A 4 -8.346 2.777 2.057 1.00 0.00 C ATOM 0 HA PRO A 4 -6.874 3.784 4.883 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.564 1.654 5.169 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.269 3.226 4.849 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.884 0.913 2.997 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.159 2.115 3.017 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.851 2.126 1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.025 3.417 1.494 1.00 0.00 H new ATOM 66 N VAL A 5 -5.374 1.727 3.186 1.00 0.00 N ATOM 67 CA VAL A 5 -4.336 0.698 3.192 1.00 0.00 C ATOM 68 C VAL A 5 -2.988 1.310 3.555 1.00 0.00 C ATOM 69 O VAL A 5 -2.341 1.956 2.729 1.00 0.00 O ATOM 70 CB VAL A 5 -4.223 -0.044 1.836 1.00 0.00 C ATOM 71 CG1 VAL A 5 -4.233 -1.551 2.052 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.343 0.366 0.884 1.00 0.00 C ATOM 0 H VAL A 5 -5.446 2.255 2.316 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.626 -0.037 3.943 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.275 0.239 1.378 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.153 -2.057 1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.390 -1.834 2.682 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.164 -1.843 2.539 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.235 -0.172 -0.058 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.307 0.125 1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.288 1.438 0.697 1.00 0.00 H new ATOM 82 N ASN A 6 -2.578 1.111 4.804 1.00 0.00 N ATOM 83 CA ASN A 6 -1.310 1.648 5.296 1.00 0.00 C ATOM 84 C ASN A 6 -0.162 0.672 5.051 1.00 0.00 C ATOM 85 O ASN A 6 -0.384 -0.507 4.766 1.00 0.00 O ATOM 86 CB ASN A 6 -1.402 1.984 6.792 1.00 0.00 C ATOM 87 CG ASN A 6 -1.956 0.844 7.635 1.00 0.00 C ATOM 88 OD1 ASN A 6 -1.980 -0.311 7.207 1.00 0.00 O ATOM 89 ND2 ASN A 6 -2.405 1.165 8.844 1.00 0.00 N ATOM 0 H ASN A 6 -3.106 0.580 5.497 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.106 2.564 4.741 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.410 2.249 7.159 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.035 2.862 6.921 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.787 0.443 9.455 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.367 2.134 9.161 1.00 0.00 H new ATOM 96 N CYS A 7 1.068 1.174 5.170 1.00 0.00 N ATOM 97 CA CYS A 7 2.262 0.343 4.966 1.00 0.00 C ATOM 98 C CYS A 7 3.552 1.120 5.223 1.00 0.00 C ATOM 99 O CYS A 7 3.551 2.349 5.318 1.00 0.00 O ATOM 100 CB CYS A 7 2.304 -0.225 3.535 1.00 0.00 C ATOM 101 SG CYS A 7 2.065 1.014 2.216 1.00 0.00 S ATOM 0 H CYS A 7 1.266 2.147 5.405 1.00 0.00 H new ATOM 0 HA CYS A 7 2.194 -0.473 5.685 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.264 -0.718 3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.534 -0.991 3.440 1.00 0.00 H new ATOM 106 N LYS A 8 4.654 0.376 5.305 1.00 0.00 N ATOM 107 CA LYS A 8 5.977 0.947 5.514 1.00 0.00 C ATOM 108 C LYS A 8 6.818 0.727 4.251 1.00 0.00 C ATOM 109 O LYS A 8 7.452 1.655 3.745 1.00 0.00 O ATOM 110 CB LYS A 8 6.639 0.305 6.741 1.00 0.00 C ATOM 111 CG LYS A 8 8.148 0.479 6.796 1.00 0.00 C ATOM 112 CD LYS A 8 8.606 0.988 8.156 1.00 0.00 C ATOM 113 CE LYS A 8 8.953 2.470 8.114 1.00 0.00 C ATOM 114 NZ LYS A 8 9.581 2.934 9.385 1.00 0.00 N ATOM 0 H LYS A 8 4.651 -0.641 5.228 1.00 0.00 H new ATOM 0 HA LYS A 8 5.897 2.018 5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.202 0.734 7.642 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.407 -0.760 6.750 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.632 -0.474 6.582 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.462 1.178 6.021 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.820 0.819 8.892 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.476 0.419 8.483 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.633 2.660 7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.049 3.049 7.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.801 3.948 9.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.923 2.777 10.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.458 2.401 9.554 1.00 0.00 H new ATOM 128 N THR A 9 6.783 -0.507 3.736 1.00 0.00 N ATOM 129 CA THR A 9 7.505 -0.869 2.516 1.00 0.00 C ATOM 130 C THR A 9 6.513 -1.240 1.403 1.00 0.00 C ATOM 131 O THR A 9 5.299 -1.139 1.587 1.00 0.00 O ATOM 132 CB THR A 9 8.475 -2.033 2.777 1.00 0.00 C ATOM 133 OG1 THR A 9 7.813 -3.127 3.391 1.00 0.00 O ATOM 134 CG2 THR A 9 9.651 -1.646 3.653 1.00 0.00 C ATOM 0 H THR A 9 6.257 -1.276 4.151 1.00 0.00 H new ATOM 0 HA THR A 9 8.089 -0.006 2.195 1.00 0.00 H new ATOM 0 HB THR A 9 8.852 -2.315 1.794 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.463 -2.850 4.264 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.297 -2.512 3.798 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.217 -0.848 3.171 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.286 -1.299 4.620 1.00 0.00 H new ATOM 142 N ASP A 10 7.035 -1.658 0.248 1.00 0.00 N ATOM 143 CA ASP A 10 6.193 -2.027 -0.897 1.00 0.00 C ATOM 144 C ASP A 10 5.247 -3.186 -0.568 1.00 0.00 C ATOM 145 O ASP A 10 4.025 -3.037 -0.630 1.00 0.00 O ATOM 146 CB ASP A 10 7.058 -2.403 -2.105 1.00 0.00 C ATOM 147 CG ASP A 10 8.083 -1.340 -2.447 1.00 0.00 C ATOM 148 OD1 ASP A 10 7.739 -0.405 -3.200 1.00 0.00 O ATOM 149 OD2 ASP A 10 9.229 -1.443 -1.961 1.00 0.00 O ATOM 0 H ASP A 10 8.037 -1.750 0.079 1.00 0.00 H new ATOM 0 HA ASP A 10 5.587 -1.153 -1.137 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.571 -3.343 -1.901 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.415 -2.572 -2.968 1.00 0.00 H new ATOM 154 N ARG A 11 5.818 -4.343 -0.232 1.00 0.00 N ATOM 155 CA ARG A 11 5.025 -5.535 0.084 1.00 0.00 C ATOM 156 C ARG A 11 4.295 -5.426 1.430 1.00 0.00 C ATOM 157 O ARG A 11 3.618 -6.370 1.843 1.00 0.00 O ATOM 158 CB ARG A 11 5.923 -6.777 0.073 1.00 0.00 C ATOM 159 CG ARG A 11 6.152 -7.350 -1.318 1.00 0.00 C ATOM 160 CD ARG A 11 7.106 -6.484 -2.130 1.00 0.00 C ATOM 161 NE ARG A 11 7.156 -6.886 -3.536 1.00 0.00 N ATOM 162 CZ ARG A 11 7.684 -6.139 -4.510 1.00 0.00 C ATOM 163 NH1 ARG A 11 8.221 -4.953 -4.238 1.00 0.00 N ATOM 164 NH2 ARG A 11 7.680 -6.585 -5.761 1.00 0.00 N ATOM 0 H ARG A 11 6.827 -4.482 -0.171 1.00 0.00 H new ATOM 0 HA ARG A 11 4.258 -5.622 -0.686 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.886 -6.523 0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.475 -7.545 0.704 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.557 -8.359 -1.235 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.199 -7.431 -1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.794 -5.442 -2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.106 -6.546 -1.700 1.00 0.00 H new ATOM 0 HE ARG A 11 6.763 -7.793 -3.788 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.232 -4.606 -3.279 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.622 -4.390 -4.989 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.274 -7.496 -5.976 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.082 -6.017 -6.506 1.00 0.00 H new ATOM 178 N ASP A 12 4.393 -4.273 2.098 1.00 0.00 N ATOM 179 CA ASP A 12 3.704 -4.080 3.370 1.00 0.00 C ATOM 180 C ASP A 12 2.231 -3.825 3.111 1.00 0.00 C ATOM 181 O ASP A 12 1.374 -4.165 3.927 1.00 0.00 O ATOM 182 CB ASP A 12 4.311 -2.920 4.159 1.00 0.00 C ATOM 183 CG ASP A 12 5.184 -3.384 5.311 1.00 0.00 C ATOM 184 OD1 ASP A 12 4.804 -4.355 5.999 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.251 -2.769 5.527 1.00 0.00 O ATOM 0 H ASP A 12 4.937 -3.470 1.781 1.00 0.00 H new ATOM 0 HA ASP A 12 3.820 -4.984 3.968 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.904 -2.300 3.486 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.509 -2.292 4.547 1.00 0.00 H new ATOM 190 N CYS A 13 1.946 -3.249 1.945 1.00 0.00 N ATOM 191 CA CYS A 13 0.582 -2.977 1.542 1.00 0.00 C ATOM 192 C CYS A 13 0.011 -4.168 0.770 1.00 0.00 C ATOM 193 O CYS A 13 -0.934 -4.014 -0.005 1.00 0.00 O ATOM 194 CB CYS A 13 0.530 -1.716 0.683 1.00 0.00 C ATOM 195 SG CYS A 13 -0.815 -0.575 1.125 1.00 0.00 S ATOM 0 H CYS A 13 2.650 -2.963 1.265 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.023 -2.818 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.481 -1.191 0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.419 -2.005 -0.362 1.00 0.00 H new ATOM 200 N VAL A 14 0.592 -5.361 0.984 1.00 0.00 N ATOM 201 CA VAL A 14 0.138 -6.574 0.309 1.00 0.00 C ATOM 202 C VAL A 14 -1.379 -6.756 0.450 1.00 0.00 C ATOM 203 O VAL A 14 -2.020 -7.341 -0.422 1.00 0.00 O ATOM 204 CB VAL A 14 0.874 -7.828 0.838 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.216 -8.365 2.104 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.937 -8.897 -0.243 1.00 0.00 C ATOM 0 H VAL A 14 1.376 -5.504 1.620 1.00 0.00 H new ATOM 0 HA VAL A 14 0.377 -6.458 -0.748 1.00 0.00 H new ATOM 0 HB VAL A 14 1.893 -7.541 1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.757 -9.246 2.450 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.238 -7.598 2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.818 -8.635 1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.457 -9.774 0.142 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.074 -9.176 -0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.473 -8.508 -1.109 1.00 0.00 H new ATOM 216 N MET A 15 -1.946 -6.229 1.543 1.00 0.00 N ATOM 217 CA MET A 15 -3.388 -6.311 1.775 1.00 0.00 C ATOM 218 C MET A 15 -4.155 -5.714 0.590 1.00 0.00 C ATOM 219 O MET A 15 -5.295 -6.094 0.323 1.00 0.00 O ATOM 220 CB MET A 15 -3.767 -5.579 3.067 1.00 0.00 C ATOM 221 CG MET A 15 -3.739 -6.463 4.305 1.00 0.00 C ATOM 222 SD MET A 15 -3.404 -5.537 5.814 1.00 0.00 S ATOM 223 CE MET A 15 -3.305 -6.867 7.011 1.00 0.00 C ATOM 0 H MET A 15 -1.428 -5.744 2.276 1.00 0.00 H new ATOM 0 HA MET A 15 -3.659 -7.362 1.876 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.083 -4.743 3.214 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.766 -5.158 2.955 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.696 -6.975 4.403 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.978 -7.233 4.179 1.00 0.00 H new ATOM 0 HE1 MET A 15 -3.101 -6.453 7.999 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.251 -7.408 7.032 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.503 -7.550 6.731 1.00 0.00 H new ATOM 233 N CYS A 16 -3.510 -4.786 -0.125 1.00 0.00 N ATOM 234 CA CYS A 16 -4.114 -4.144 -1.286 1.00 0.00 C ATOM 235 C CYS A 16 -3.926 -5.008 -2.536 1.00 0.00 C ATOM 236 O CYS A 16 -4.866 -5.203 -3.308 1.00 0.00 O ATOM 237 CB CYS A 16 -3.494 -2.759 -1.507 1.00 0.00 C ATOM 238 SG CYS A 16 -4.552 -1.602 -2.439 1.00 0.00 S ATOM 0 H CYS A 16 -2.565 -4.465 0.086 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.182 -4.029 -1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.261 -2.319 -0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.550 -2.877 -2.038 1.00 0.00 H new ATOM 243 N GLY A 17 -2.712 -5.532 -2.729 1.00 0.00 N ATOM 244 CA GLY A 17 -2.443 -6.373 -3.887 1.00 0.00 C ATOM 245 C GLY A 17 -1.087 -7.060 -3.829 1.00 0.00 C ATOM 246 O GLY A 17 -0.408 -7.032 -2.803 1.00 0.00 O ATOM 0 H GLY A 17 -1.916 -5.389 -2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.223 -7.130 -3.967 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.496 -5.764 -4.790 1.00 0.00 H new ATOM 250 N LEU A 18 -0.698 -7.674 -4.946 1.00 0.00 N ATOM 251 CA LEU A 18 0.579 -8.373 -5.051 1.00 0.00 C ATOM 252 C LEU A 18 1.672 -7.437 -5.561 1.00 0.00 C ATOM 253 O LEU A 18 1.996 -7.424 -6.750 1.00 0.00 O ATOM 254 CB LEU A 18 0.454 -9.594 -5.965 1.00 0.00 C ATOM 255 CG LEU A 18 -0.677 -10.562 -5.606 1.00 0.00 C ATOM 256 CD1 LEU A 18 -1.932 -10.239 -6.406 1.00 0.00 C ATOM 257 CD2 LEU A 18 -0.242 -12.000 -5.846 1.00 0.00 C ATOM 0 H LEU A 18 -1.257 -7.700 -5.799 1.00 0.00 H new ATOM 0 HA LEU A 18 0.858 -8.714 -4.054 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.305 -9.249 -6.988 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.397 -10.140 -5.947 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.908 -10.445 -4.547 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.725 -10.937 -6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.254 -9.222 -6.183 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.717 -10.326 -7.471 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.057 -12.675 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.017 -12.131 -6.897 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.627 -12.225 -5.228 1.00 0.00 H new ATOM 269 N GLY A 19 2.223 -6.650 -4.649 1.00 0.00 N ATOM 270 CA GLY A 19 3.270 -5.702 -5.001 1.00 0.00 C ATOM 271 C GLY A 19 2.729 -4.293 -5.120 1.00 0.00 C ATOM 272 O GLY A 19 2.412 -3.833 -6.217 1.00 0.00 O ATOM 0 H GLY A 19 1.964 -6.649 -3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.055 -5.728 -4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.727 -5.998 -5.945 1.00 0.00 H new ATOM 276 N ILE A 20 2.586 -3.623 -3.979 1.00 0.00 N ATOM 277 CA ILE A 20 2.038 -2.275 -3.940 1.00 0.00 C ATOM 278 C ILE A 20 3.090 -1.236 -3.574 1.00 0.00 C ATOM 279 O ILE A 20 3.996 -1.506 -2.788 1.00 0.00 O ATOM 280 CB ILE A 20 0.891 -2.188 -2.907 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.236 -3.556 -2.710 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.139 -1.150 -3.324 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.184 -4.218 -4.006 1.00 0.00 C ATOM 0 H ILE A 20 2.844 -3.997 -3.066 1.00 0.00 H new ATOM 0 HA ILE A 20 1.668 -2.062 -4.943 1.00 0.00 H new ATOM 0 HB ILE A 20 1.317 -1.874 -1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.932 -4.211 -2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.639 -3.442 -2.069 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.935 -1.108 -2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.339 -0.173 -3.399 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.560 -1.423 -4.292 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.641 -5.184 -3.790 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.904 -3.583 -4.522 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.690 -4.364 -4.640 1.00 0.00 H new ATOM 295 N SER A 21 2.940 -0.033 -4.120 1.00 0.00 N ATOM 296 CA SER A 21 3.852 1.060 -3.815 1.00 0.00 C ATOM 297 C SER A 21 3.359 1.767 -2.556 1.00 0.00 C ATOM 298 O SER A 21 2.154 1.975 -2.392 1.00 0.00 O ATOM 299 CB SER A 21 3.944 2.039 -4.988 1.00 0.00 C ATOM 300 OG SER A 21 4.604 1.449 -6.095 1.00 0.00 O ATOM 0 H SER A 21 2.196 0.208 -4.775 1.00 0.00 H new ATOM 0 HA SER A 21 4.853 0.664 -3.645 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.943 2.353 -5.283 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.480 2.935 -4.676 1.00 0.00 H new ATOM 0 HG SER A 21 4.648 2.094 -6.831 1.00 0.00 H new ATOM 306 N CYS A 22 4.272 2.099 -1.652 1.00 0.00 N ATOM 307 CA CYS A 22 3.888 2.742 -0.399 1.00 0.00 C ATOM 308 C CYS A 22 4.220 4.234 -0.382 1.00 0.00 C ATOM 309 O CYS A 22 5.344 4.643 -0.681 1.00 0.00 O ATOM 310 CB CYS A 22 4.561 2.036 0.783 1.00 0.00 C ATOM 311 SG CYS A 22 3.687 2.230 2.372 1.00 0.00 S ATOM 0 H CYS A 22 5.273 1.937 -1.759 1.00 0.00 H new ATOM 0 HA CYS A 22 2.805 2.654 -0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.645 0.973 0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.575 2.420 0.891 1.00 0.00 H new ATOM 316 N LYS A 23 3.227 5.031 0.005 1.00 0.00 N ATOM 317 CA LYS A 23 3.368 6.478 0.116 1.00 0.00 C ATOM 318 C LYS A 23 3.736 6.825 1.555 1.00 0.00 C ATOM 319 O LYS A 23 4.226 5.960 2.280 1.00 0.00 O ATOM 320 CB LYS A 23 2.046 7.158 -0.278 1.00 0.00 C ATOM 321 CG LYS A 23 2.059 7.793 -1.657 1.00 0.00 C ATOM 322 CD LYS A 23 0.750 7.542 -2.386 1.00 0.00 C ATOM 323 CE LYS A 23 -0.335 8.515 -1.947 1.00 0.00 C ATOM 324 NZ LYS A 23 -0.265 9.806 -2.692 1.00 0.00 N ATOM 0 H LYS A 23 2.298 4.688 0.251 1.00 0.00 H new ATOM 0 HA LYS A 23 4.152 6.832 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.245 6.420 -0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.811 7.925 0.460 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.228 8.866 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.887 7.389 -2.239 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.908 7.634 -3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.420 6.520 -2.199 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.313 8.060 -2.101 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.238 8.708 -0.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.021 10.439 -2.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.659 10.254 -2.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.383 9.626 -3.710 1.00 0.00 H new ATOM 338 N ASN A 24 3.496 8.077 1.959 1.00 0.00 N ATOM 339 CA ASN A 24 3.788 8.546 3.312 1.00 0.00 C ATOM 340 C ASN A 24 3.045 7.707 4.357 1.00 0.00 C ATOM 341 O ASN A 24 2.137 8.186 5.037 1.00 0.00 O ATOM 342 CB ASN A 24 3.412 10.027 3.456 1.00 0.00 C ATOM 343 CG ASN A 24 4.155 10.706 4.594 1.00 0.00 C ATOM 344 OD1 ASN A 24 3.611 10.892 5.683 1.00 0.00 O ATOM 345 ND2 ASN A 24 5.407 11.080 4.350 1.00 0.00 N ATOM 0 H ASN A 24 3.093 8.792 1.354 1.00 0.00 H new ATOM 0 HA ASN A 24 4.858 8.435 3.485 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.630 10.547 2.523 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.339 10.112 3.625 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.953 11.539 5.079 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.821 10.908 3.434 1.00 0.00 H new ATOM 352 N GLY A 25 3.437 6.445 4.450 1.00 0.00 N ATOM 353 CA GLY A 25 2.823 5.517 5.381 1.00 0.00 C ATOM 354 C GLY A 25 1.507 4.946 4.870 1.00 0.00 C ATOM 355 O GLY A 25 0.707 4.445 5.661 1.00 0.00 O ATOM 0 H GLY A 25 4.184 6.040 3.886 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.515 4.699 5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.649 6.024 6.330 1.00 0.00 H new ATOM 359 N TYR A 26 1.270 5.018 3.552 1.00 0.00 N ATOM 360 CA TYR A 26 0.022 4.501 2.983 1.00 0.00 C ATOM 361 C TYR A 26 0.225 3.852 1.615 1.00 0.00 C ATOM 362 O TYR A 26 1.346 3.744 1.127 1.00 0.00 O ATOM 363 CB TYR A 26 -1.018 5.621 2.893 1.00 0.00 C ATOM 364 CG TYR A 26 -1.520 6.063 4.247 1.00 0.00 C ATOM 365 CD1 TYR A 26 -2.139 5.160 5.099 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.361 7.373 4.680 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.588 5.546 6.344 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.810 7.770 5.924 1.00 0.00 C ATOM 369 CZ TYR A 26 -2.423 6.853 6.753 1.00 0.00 C ATOM 370 OH TYR A 26 -2.869 7.244 7.997 1.00 0.00 O ATOM 0 H TYR A 26 1.915 5.422 2.873 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.339 3.721 3.653 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.581 6.475 2.376 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.861 5.281 2.291 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.272 4.136 4.781 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.879 8.092 4.034 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.066 4.829 6.995 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.682 8.793 6.246 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.675 8.195 8.130 1.00 0.00 H new ATOM 380 N CYS A 27 -0.878 3.399 1.016 1.00 0.00 N ATOM 381 CA CYS A 27 -0.849 2.733 -0.284 1.00 0.00 C ATOM 382 C CYS A 27 -0.918 3.726 -1.443 1.00 0.00 C ATOM 383 O CYS A 27 -1.634 4.725 -1.383 1.00 0.00 O ATOM 384 CB CYS A 27 -2.019 1.750 -0.391 1.00 0.00 C ATOM 385 SG CYS A 27 -1.525 0.023 -0.677 1.00 0.00 S ATOM 0 H CYS A 27 -1.812 3.484 1.418 1.00 0.00 H new ATOM 0 HA CYS A 27 0.100 2.202 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.605 1.800 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.672 2.068 -1.204 1.00 0.00 H new ATOM 390 N GLN A 28 -0.176 3.421 -2.507 1.00 0.00 N ATOM 391 CA GLN A 28 -0.154 4.254 -3.707 1.00 0.00 C ATOM 392 C GLN A 28 -1.221 3.791 -4.700 1.00 0.00 C ATOM 393 O GLN A 28 -2.007 4.593 -5.207 1.00 0.00 O ATOM 394 CB GLN A 28 1.225 4.202 -4.371 1.00 0.00 C ATOM 395 CG GLN A 28 2.103 5.401 -4.059 1.00 0.00 C ATOM 396 CD GLN A 28 3.524 5.231 -4.562 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.758 5.115 -5.765 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.483 5.214 -3.642 1.00 0.00 N ATOM 0 H GLN A 28 0.422 2.596 -2.561 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.367 5.281 -3.411 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.738 3.295 -4.051 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.095 4.130 -5.451 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.667 6.293 -4.509 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.120 5.563 -2.981 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.245 5.313 -2.655 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.457 5.102 -3.923 1.00 0.00 H new ATOM 407 N GLY A 29 -1.227 2.484 -4.975 1.00 0.00 N ATOM 408 CA GLY A 29 -2.175 1.904 -5.909 1.00 0.00 C ATOM 409 C GLY A 29 -1.819 0.468 -6.244 1.00 0.00 C ATOM 410 O GLY A 29 -0.875 0.218 -6.995 1.00 0.00 O ATOM 0 H GLY A 29 -0.582 1.812 -4.559 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.177 1.941 -5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.196 2.497 -6.823 1.00 0.00 H new ATOM 414 N CYS A 30 -2.560 -0.477 -5.667 1.00 0.00 N ATOM 415 CA CYS A 30 -2.308 -1.900 -5.887 1.00 0.00 C ATOM 416 C CYS A 30 -2.903 -2.379 -7.225 1.00 0.00 C ATOM 417 O CYS A 30 -2.638 -1.781 -8.269 1.00 0.00 O ATOM 418 CB CYS A 30 -2.856 -2.708 -4.703 1.00 0.00 C ATOM 419 SG CYS A 30 -4.607 -2.380 -4.314 1.00 0.00 S ATOM 0 H CYS A 30 -3.342 -0.282 -5.042 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.232 -2.060 -5.950 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.737 -3.770 -4.917 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.254 -2.491 -3.821 1.00 0.00 H new ATOM 424 N THR A 31 -3.696 -3.457 -7.195 1.00 0.00 N ATOM 425 CA THR A 31 -4.307 -4.002 -8.405 1.00 0.00 C ATOM 426 C THR A 31 -5.772 -4.364 -8.153 1.00 0.00 C ATOM 427 O THR A 31 -6.620 -4.019 -9.003 1.00 0.00 O ATOM 428 CB THR A 31 -3.521 -5.236 -8.891 1.00 0.00 C ATOM 429 OG1 THR A 31 -4.274 -5.990 -9.831 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.104 -6.173 -7.772 1.00 0.00 C ATOM 431 OXT THR A 31 -6.059 -4.989 -7.109 1.00 0.00 O ATOM 0 H THR A 31 -3.927 -3.967 -6.343 1.00 0.00 H new ATOM 0 HA THR A 31 -4.273 -3.240 -9.183 1.00 0.00 H new ATOM 0 HB THR A 31 -2.621 -4.827 -9.351 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.750 -6.765 -10.123 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.556 -7.017 -8.190 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.466 -5.638 -7.069 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.991 -6.537 -7.253 1.00 0.00 H new TER 439 THR A 31