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+ 137:sc= 0.00776 (180deg=-0.125) USER MOD Single : A 1 THR OG1 : rot 180:sc= -0.0318 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.225 K(o=0.23,f=-3.9!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -70:sc= 0.734 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= -0.015 X(o=-0.015,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.008 -0.061 -2.514 1.00 0.00 N ATOM 2 CA THR A 1 -8.604 1.370 -2.586 1.00 0.00 C ATOM 3 C THR A 1 -7.416 1.652 -1.667 1.00 0.00 C ATOM 4 O THR A 1 -7.349 1.129 -0.555 1.00 0.00 O ATOM 5 CB THR A 1 -9.805 2.245 -2.194 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.501 3.619 -2.356 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.266 2.042 -0.762 1.00 0.00 C ATOM 0 H1 THR A 1 -10.045 -0.127 -2.473 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.662 -0.562 -3.357 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.600 -0.495 -1.661 1.00 0.00 H new ATOM 0 HA THR A 1 -8.294 1.603 -3.605 1.00 0.00 H new ATOM 0 HB THR A 1 -10.610 1.935 -2.861 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.279 4.158 -2.103 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.116 2.693 -0.558 1.00 0.00 H new ATOM 0 HG22 THR A 1 -10.562 1.003 -0.619 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.451 2.285 -0.080 1.00 0.00 H new ATOM 17 N PRO A 2 -6.457 2.485 -2.121 1.00 0.00 N ATOM 18 CA PRO A 2 -5.265 2.834 -1.339 1.00 0.00 C ATOM 19 C PRO A 2 -5.508 3.963 -0.340 1.00 0.00 C ATOM 20 O PRO A 2 -4.656 4.833 -0.148 1.00 0.00 O ATOM 21 CB PRO A 2 -4.283 3.272 -2.423 1.00 0.00 C ATOM 22 CG PRO A 2 -5.140 3.886 -3.477 1.00 0.00 C ATOM 23 CD PRO A 2 -6.456 3.152 -3.442 1.00 0.00 C ATOM 0 HA PRO A 2 -4.920 2.005 -0.720 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.557 3.987 -2.036 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.719 2.425 -2.814 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.284 4.950 -3.288 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.672 3.797 -4.458 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.298 3.837 -3.544 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.532 2.429 -4.254 1.00 0.00 H new ATOM 31 N TYR A 3 -6.665 3.927 0.308 1.00 0.00 N ATOM 32 CA TYR A 3 -7.017 4.926 1.303 1.00 0.00 C ATOM 33 C TYR A 3 -6.658 4.420 2.698 1.00 0.00 C ATOM 34 O TYR A 3 -5.859 5.040 3.400 1.00 0.00 O ATOM 35 CB TYR A 3 -8.506 5.256 1.220 1.00 0.00 C ATOM 36 CG TYR A 3 -8.789 6.647 0.697 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.648 7.759 1.518 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.194 6.848 -0.617 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.904 9.032 1.046 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.451 8.118 -1.097 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.306 9.207 -0.262 1.00 0.00 C ATOM 42 OH TYR A 3 -9.562 10.474 -0.735 1.00 0.00 O ATOM 0 H TYR A 3 -7.377 3.212 0.160 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.452 5.837 1.105 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.996 4.527 0.574 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.949 5.152 2.211 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.333 7.626 2.542 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.310 5.998 -1.273 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.790 9.886 1.698 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.764 8.258 -2.121 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.834 10.423 -1.675 1.00 0.00 H new ATOM 52 N PRO A 4 -7.239 3.274 3.118 1.00 0.00 N ATOM 53 CA PRO A 4 -6.973 2.685 4.421 1.00 0.00 C ATOM 54 C PRO A 4 -5.844 1.646 4.397 1.00 0.00 C ATOM 55 O PRO A 4 -5.626 0.949 5.391 1.00 0.00 O ATOM 56 CB PRO A 4 -8.308 2.015 4.738 1.00 0.00 C ATOM 57 CG PRO A 4 -8.829 1.562 3.411 1.00 0.00 C ATOM 58 CD PRO A 4 -8.203 2.452 2.359 1.00 0.00 C ATOM 0 HA PRO A 4 -6.640 3.422 5.151 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.178 1.175 5.420 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.997 2.711 5.217 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.574 0.517 3.233 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.916 1.634 3.379 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.707 1.867 1.585 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.951 3.070 1.862 1.00 0.00 H new ATOM 66 N VAL A 5 -5.124 1.539 3.272 1.00 0.00 N ATOM 67 CA VAL A 5 -4.031 0.575 3.170 1.00 0.00 C ATOM 68 C VAL A 5 -2.700 1.241 3.499 1.00 0.00 C ATOM 69 O VAL A 5 -2.124 1.948 2.672 1.00 0.00 O ATOM 70 CB VAL A 5 -3.943 -0.087 1.772 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.824 -1.600 1.907 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.147 0.280 0.907 1.00 0.00 C ATOM 0 H VAL A 5 -5.278 2.100 2.434 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.245 -0.211 3.894 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.049 0.292 1.277 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.763 -2.050 0.916 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.925 -1.845 2.473 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.698 -1.989 2.429 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.055 -0.200 -0.067 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.062 -0.059 1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.185 1.361 0.776 1.00 0.00 H new ATOM 82 N ASN A 6 -2.225 1.013 4.718 1.00 0.00 N ATOM 83 CA ASN A 6 -0.959 1.586 5.175 1.00 0.00 C ATOM 84 C ASN A 6 0.209 0.656 4.865 1.00 0.00 C ATOM 85 O ASN A 6 0.010 -0.519 4.550 1.00 0.00 O ATOM 86 CB ASN A 6 -1.004 1.885 6.680 1.00 0.00 C ATOM 87 CG ASN A 6 -1.446 0.697 7.522 1.00 0.00 C ATOM 88 OD1 ASN A 6 -1.751 -0.377 7.002 1.00 0.00 O ATOM 89 ND2 ASN A 6 -1.482 0.886 8.838 1.00 0.00 N ATOM 0 H ASN A 6 -2.698 0.434 5.412 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.810 2.522 4.636 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.015 2.205 7.008 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.684 2.718 6.857 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.770 0.126 9.455 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.222 1.791 9.231 1.00 0.00 H new ATOM 96 N CYS A 7 1.428 1.187 4.961 1.00 0.00 N ATOM 97 CA CYS A 7 2.632 0.391 4.693 1.00 0.00 C ATOM 98 C CYS A 7 3.916 1.186 4.922 1.00 0.00 C ATOM 99 O CYS A 7 3.888 2.395 5.169 1.00 0.00 O ATOM 100 CB CYS A 7 2.634 -0.133 3.246 1.00 0.00 C ATOM 101 SG CYS A 7 2.297 1.143 1.984 1.00 0.00 S ATOM 0 H CYS A 7 1.610 2.157 5.220 1.00 0.00 H new ATOM 0 HA CYS A 7 2.607 -0.443 5.395 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.603 -0.586 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.887 -0.922 3.157 1.00 0.00 H new ATOM 106 N LYS A 8 5.041 0.482 4.803 1.00 0.00 N ATOM 107 CA LYS A 8 6.365 1.074 4.951 1.00 0.00 C ATOM 108 C LYS A 8 7.153 0.884 3.655 1.00 0.00 C ATOM 109 O LYS A 8 7.733 1.832 3.124 1.00 0.00 O ATOM 110 CB LYS A 8 7.110 0.439 6.128 1.00 0.00 C ATOM 111 CG LYS A 8 6.462 0.717 7.477 1.00 0.00 C ATOM 112 CD LYS A 8 7.433 1.381 8.444 1.00 0.00 C ATOM 113 CE LYS A 8 7.915 2.728 7.920 1.00 0.00 C ATOM 114 NZ LYS A 8 7.878 3.785 8.970 1.00 0.00 N ATOM 0 H LYS A 8 5.057 -0.518 4.601 1.00 0.00 H new ATOM 0 HA LYS A 8 6.259 2.140 5.155 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.164 -0.639 5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.135 0.811 6.142 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.592 1.359 7.337 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.103 -0.218 7.907 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.948 1.519 9.410 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.289 0.726 8.608 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.933 2.627 7.544 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.293 3.032 7.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.214 4.684 8.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.903 3.901 9.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.492 3.508 9.763 1.00 0.00 H new ATOM 128 N THR A 9 7.143 -0.352 3.143 1.00 0.00 N ATOM 129 CA THR A 9 7.828 -0.689 1.897 1.00 0.00 C ATOM 130 C THR A 9 6.806 -1.064 0.816 1.00 0.00 C ATOM 131 O THR A 9 5.596 -0.969 1.036 1.00 0.00 O ATOM 132 CB THR A 9 8.821 -1.842 2.119 1.00 0.00 C ATOM 133 OG1 THR A 9 8.149 -3.092 2.165 1.00 0.00 O ATOM 134 CG2 THR A 9 9.627 -1.706 3.396 1.00 0.00 C ATOM 0 H THR A 9 6.663 -1.139 3.579 1.00 0.00 H new ATOM 0 HA THR A 9 8.388 0.185 1.562 1.00 0.00 H new ATOM 0 HB THR A 9 9.504 -1.795 1.270 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.623 -3.150 2.990 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.307 -2.553 3.489 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.202 -0.781 3.366 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.952 -1.687 4.252 1.00 0.00 H new ATOM 142 N ASP A 10 7.295 -1.482 -0.352 1.00 0.00 N ATOM 143 CA ASP A 10 6.421 -1.858 -1.467 1.00 0.00 C ATOM 144 C ASP A 10 5.493 -3.021 -1.104 1.00 0.00 C ATOM 145 O ASP A 10 4.268 -2.873 -1.111 1.00 0.00 O ATOM 146 CB ASP A 10 7.255 -2.220 -2.702 1.00 0.00 C ATOM 147 CG ASP A 10 7.407 -1.056 -3.664 1.00 0.00 C ATOM 148 OD1 ASP A 10 7.895 0.011 -3.234 1.00 0.00 O ATOM 149 OD2 ASP A 10 7.038 -1.212 -4.847 1.00 0.00 O ATOM 0 H ASP A 10 8.291 -1.569 -0.552 1.00 0.00 H new ATOM 0 HA ASP A 10 5.796 -0.994 -1.692 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.242 -2.555 -2.384 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.786 -3.056 -3.220 1.00 0.00 H new ATOM 154 N ARG A 11 6.077 -4.180 -0.795 1.00 0.00 N ATOM 155 CA ARG A 11 5.294 -5.370 -0.447 1.00 0.00 C ATOM 156 C ARG A 11 4.615 -5.264 0.926 1.00 0.00 C ATOM 157 O ARG A 11 3.965 -6.215 1.365 1.00 0.00 O ATOM 158 CB ARG A 11 6.182 -6.619 -0.489 1.00 0.00 C ATOM 159 CG ARG A 11 5.732 -7.644 -1.519 1.00 0.00 C ATOM 160 CD ARG A 11 5.393 -8.979 -0.871 1.00 0.00 C ATOM 161 NE ARG A 11 6.524 -9.910 -0.894 1.00 0.00 N ATOM 162 CZ ARG A 11 6.626 -10.982 -0.102 1.00 0.00 C ATOM 163 NH1 ARG A 11 5.668 -11.272 0.773 1.00 0.00 N ATOM 164 NH2 ARG A 11 7.693 -11.771 -0.189 1.00 0.00 N ATOM 0 H ARG A 11 7.087 -4.321 -0.778 1.00 0.00 H new ATOM 0 HA ARG A 11 4.501 -5.448 -1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.207 -6.320 -0.708 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.189 -7.084 0.497 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.860 -7.266 -2.052 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.520 -7.788 -2.258 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.084 -8.812 0.161 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.545 -9.427 -1.389 1.00 0.00 H new ATOM 0 HE ARG A 11 7.280 -9.729 -1.555 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.845 -10.674 0.845 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.756 -12.093 1.372 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.432 -11.558 -0.859 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.773 -12.589 0.415 1.00 0.00 H new ATOM 178 N ASP A 12 4.724 -4.109 1.590 1.00 0.00 N ATOM 179 CA ASP A 12 4.078 -3.928 2.886 1.00 0.00 C ATOM 180 C ASP A 12 2.596 -3.691 2.679 1.00 0.00 C ATOM 181 O ASP A 12 1.769 -4.061 3.514 1.00 0.00 O ATOM 182 CB ASP A 12 4.697 -2.763 3.655 1.00 0.00 C ATOM 183 CG ASP A 12 5.655 -3.224 4.737 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.231 -4.008 5.613 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.828 -2.797 4.710 1.00 0.00 O ATOM 0 H ASP A 12 5.246 -3.299 1.255 1.00 0.00 H new ATOM 0 HA ASP A 12 4.226 -4.831 3.478 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.226 -2.113 2.959 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.903 -2.168 4.107 1.00 0.00 H new ATOM 190 N CYS A 13 2.267 -3.097 1.535 1.00 0.00 N ATOM 191 CA CYS A 13 0.886 -2.838 1.182 1.00 0.00 C ATOM 192 C CYS A 13 0.319 -4.012 0.379 1.00 0.00 C ATOM 193 O CYS A 13 -0.654 -3.852 -0.360 1.00 0.00 O ATOM 194 CB CYS A 13 0.785 -1.544 0.376 1.00 0.00 C ATOM 195 SG CYS A 13 -0.554 -0.440 0.919 1.00 0.00 S ATOM 0 H CYS A 13 2.945 -2.787 0.839 1.00 0.00 H new ATOM 0 HA CYS A 13 0.302 -2.727 2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.733 -1.010 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.634 -1.793 -0.674 1.00 0.00 H new ATOM 200 N VAL A 14 0.930 -5.200 0.535 1.00 0.00 N ATOM 201 CA VAL A 14 0.480 -6.398 -0.170 1.00 0.00 C ATOM 202 C VAL A 14 -1.023 -6.627 0.024 1.00 0.00 C ATOM 203 O VAL A 14 -1.681 -7.220 -0.831 1.00 0.00 O ATOM 204 CB VAL A 14 1.268 -7.648 0.286 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.757 -8.166 1.624 1.00 0.00 C ATOM 206 CG2 VAL A 14 1.208 -8.732 -0.782 1.00 0.00 C ATOM 0 H VAL A 14 1.735 -5.349 1.144 1.00 0.00 H new ATOM 0 HA VAL A 14 0.671 -6.236 -1.231 1.00 0.00 H new ATOM 0 HB VAL A 14 2.310 -7.361 0.425 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.331 -9.045 1.917 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.869 -7.390 2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.296 -8.434 1.532 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.767 -9.605 -0.446 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.169 -9.012 -0.958 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.644 -8.356 -1.707 1.00 0.00 H new ATOM 216 N MET A 15 -1.564 -6.129 1.144 1.00 0.00 N ATOM 217 CA MET A 15 -2.993 -6.256 1.432 1.00 0.00 C ATOM 218 C MET A 15 -3.820 -5.631 0.303 1.00 0.00 C ATOM 219 O MET A 15 -4.965 -6.020 0.071 1.00 0.00 O ATOM 220 CB MET A 15 -3.339 -5.583 2.766 1.00 0.00 C ATOM 221 CG MET A 15 -2.451 -6.015 3.926 1.00 0.00 C ATOM 222 SD MET A 15 -1.767 -4.616 4.835 1.00 0.00 S ATOM 223 CE MET A 15 -2.831 -4.596 6.275 1.00 0.00 C ATOM 0 H MET A 15 -1.033 -5.636 1.862 1.00 0.00 H new ATOM 0 HA MET A 15 -3.233 -7.317 1.504 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.263 -4.502 2.647 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.377 -5.804 3.014 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.029 -6.639 4.608 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.635 -6.630 3.545 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.533 -3.782 6.936 1.00 0.00 H new ATOM 0 HE2 MET A 15 -3.865 -4.449 5.962 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.744 -5.545 6.805 1.00 0.00 H new ATOM 233 N CYS A 16 -3.221 -4.665 -0.404 1.00 0.00 N ATOM 234 CA CYS A 16 -3.884 -3.990 -1.513 1.00 0.00 C ATOM 235 C CYS A 16 -3.734 -4.801 -2.803 1.00 0.00 C ATOM 236 O CYS A 16 -4.703 -4.982 -3.542 1.00 0.00 O ATOM 237 CB CYS A 16 -3.296 -2.586 -1.703 1.00 0.00 C ATOM 238 SG CYS A 16 -4.411 -1.414 -2.544 1.00 0.00 S ATOM 0 H CYS A 16 -2.273 -4.336 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.945 -3.902 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.031 -2.180 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.372 -2.666 -2.276 1.00 0.00 H new ATOM 243 N GLY A 17 -2.520 -5.294 -3.067 1.00 0.00 N ATOM 244 CA GLY A 17 -2.288 -6.083 -4.270 1.00 0.00 C ATOM 245 C GLY A 17 -0.920 -6.749 -4.295 1.00 0.00 C ATOM 246 O GLY A 17 -0.203 -6.756 -3.294 1.00 0.00 O ATOM 0 H GLY A 17 -1.701 -5.162 -2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.059 -6.849 -4.349 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.388 -5.439 -5.144 1.00 0.00 H new ATOM 250 N LEU A 18 -0.563 -7.305 -5.452 1.00 0.00 N ATOM 251 CA LEU A 18 0.720 -7.974 -5.634 1.00 0.00 C ATOM 252 C LEU A 18 1.778 -6.998 -6.138 1.00 0.00 C ATOM 253 O LEU A 18 2.054 -6.921 -7.337 1.00 0.00 O ATOM 254 CB LEU A 18 0.583 -9.157 -6.596 1.00 0.00 C ATOM 255 CG LEU A 18 -0.482 -10.189 -6.215 1.00 0.00 C ATOM 256 CD1 LEU A 18 -0.738 -11.144 -7.372 1.00 0.00 C ATOM 257 CD2 LEU A 18 -0.060 -10.957 -4.968 1.00 0.00 C ATOM 0 H LEU A 18 -1.153 -7.304 -6.284 1.00 0.00 H new ATOM 0 HA LEU A 18 1.041 -8.353 -4.664 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.353 -8.772 -7.589 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.547 -9.662 -6.665 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.410 -9.661 -5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.498 -11.870 -7.083 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.085 -10.581 -8.238 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.185 -11.666 -7.624 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.829 -11.686 -4.712 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.880 -11.474 -5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.071 -10.261 -4.139 1.00 0.00 H new ATOM 269 N GLY A 19 2.353 -6.250 -5.209 1.00 0.00 N ATOM 270 CA GLY A 19 3.375 -5.269 -5.553 1.00 0.00 C ATOM 271 C GLY A 19 2.812 -3.865 -5.588 1.00 0.00 C ATOM 272 O GLY A 19 2.447 -3.362 -6.652 1.00 0.00 O ATOM 0 H GLY A 19 2.132 -6.302 -4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.186 -5.318 -4.826 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.803 -5.514 -6.525 1.00 0.00 H new ATOM 276 N ILE A 20 2.704 -3.245 -4.416 1.00 0.00 N ATOM 277 CA ILE A 20 2.141 -1.906 -4.300 1.00 0.00 C ATOM 278 C ILE A 20 3.194 -0.871 -3.925 1.00 0.00 C ATOM 279 O ILE A 20 4.112 -1.154 -3.158 1.00 0.00 O ATOM 280 CB ILE A 20 1.027 -1.880 -3.230 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.396 -3.264 -3.073 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.028 -0.839 -3.573 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.061 -3.873 -4.381 1.00 0.00 C ATOM 0 H ILE A 20 3.001 -3.653 -3.529 1.00 0.00 H new ATOM 0 HA ILE A 20 1.735 -1.652 -5.279 1.00 0.00 H new ATOM 0 HB ILE A 20 1.477 -1.602 -2.277 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.118 -3.932 -2.603 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.457 -3.191 -2.398 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.802 -0.839 -2.806 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.435 0.146 -3.621 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.474 -1.078 -4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.498 -4.854 -4.193 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.807 -3.226 -4.843 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.792 -3.979 -5.051 1.00 0.00 H new ATOM 295 N SER A 21 3.031 0.343 -4.444 1.00 0.00 N ATOM 296 CA SER A 21 3.946 1.434 -4.132 1.00 0.00 C ATOM 297 C SER A 21 3.474 2.130 -2.860 1.00 0.00 C ATOM 298 O SER A 21 2.298 2.481 -2.738 1.00 0.00 O ATOM 299 CB SER A 21 4.022 2.433 -5.290 1.00 0.00 C ATOM 300 OG SER A 21 4.350 1.785 -6.507 1.00 0.00 O ATOM 0 H SER A 21 2.275 0.594 -5.081 1.00 0.00 H new ATOM 0 HA SER A 21 4.946 1.028 -3.979 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.066 2.946 -5.394 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.769 3.195 -5.068 1.00 0.00 H new ATOM 0 HG SER A 21 4.390 2.446 -7.229 1.00 0.00 H new ATOM 306 N CYS A 22 4.377 2.303 -1.902 1.00 0.00 N ATOM 307 CA CYS A 22 4.020 2.931 -0.635 1.00 0.00 C ATOM 308 C CYS A 22 4.329 4.427 -0.631 1.00 0.00 C ATOM 309 O CYS A 22 5.455 4.845 -0.910 1.00 0.00 O ATOM 310 CB CYS A 22 4.737 2.242 0.530 1.00 0.00 C ATOM 311 SG CYS A 22 3.881 2.406 2.131 1.00 0.00 S ATOM 0 H CYS A 22 5.354 2.020 -1.977 1.00 0.00 H new ATOM 0 HA CYS A 22 2.943 2.815 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.851 1.183 0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.740 2.658 0.622 1.00 0.00 H new ATOM 316 N LYS A 23 3.321 5.220 -0.276 1.00 0.00 N ATOM 317 CA LYS A 23 3.455 6.669 -0.185 1.00 0.00 C ATOM 318 C LYS A 23 3.766 7.047 1.257 1.00 0.00 C ATOM 319 O LYS A 23 4.301 6.226 1.994 1.00 0.00 O ATOM 320 CB LYS A 23 2.171 7.355 -0.678 1.00 0.00 C ATOM 321 CG LYS A 23 0.990 7.224 0.276 1.00 0.00 C ATOM 322 CD LYS A 23 -0.334 7.330 -0.462 1.00 0.00 C ATOM 323 CE LYS A 23 -0.889 8.745 -0.416 1.00 0.00 C ATOM 324 NZ LYS A 23 -2.369 8.756 -0.252 1.00 0.00 N ATOM 0 H LYS A 23 2.390 4.875 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 23 4.272 7.007 -0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.377 8.413 -0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.893 6.932 -1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.044 6.267 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.047 8.002 1.037 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.198 7.025 -1.500 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.054 6.642 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.428 9.289 0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.621 9.270 -1.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.708 9.739 -0.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.811 8.259 -1.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.623 8.278 0.636 1.00 0.00 H new ATOM 338 N ASN A 24 3.433 8.283 1.642 1.00 0.00 N ATOM 339 CA ASN A 24 3.668 8.795 2.996 1.00 0.00 C ATOM 340 C ASN A 24 3.054 7.885 4.067 1.00 0.00 C ATOM 341 O ASN A 24 2.122 8.271 4.777 1.00 0.00 O ATOM 342 CB ASN A 24 3.102 10.214 3.126 1.00 0.00 C ATOM 343 CG ASN A 24 4.136 11.283 2.825 1.00 0.00 C ATOM 344 OD1 ASN A 24 4.512 11.490 1.672 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.602 11.972 3.863 1.00 0.00 N ATOM 0 H ASN A 24 2.991 8.960 1.020 1.00 0.00 H new ATOM 0 HA ASN A 24 4.746 8.815 3.158 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.258 10.328 2.446 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.719 10.358 4.136 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.298 12.704 3.718 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.264 11.769 4.803 1.00 0.00 H new ATOM 352 N GLY A 25 3.581 6.673 4.158 1.00 0.00 N ATOM 353 CA GLY A 25 3.102 5.693 5.114 1.00 0.00 C ATOM 354 C GLY A 25 1.795 5.044 4.689 1.00 0.00 C ATOM 355 O GLY A 25 1.096 4.461 5.520 1.00 0.00 O ATOM 0 H GLY A 25 4.349 6.345 3.573 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.860 4.921 5.246 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.965 6.174 6.083 1.00 0.00 H new ATOM 359 N TYR A 26 1.453 5.141 3.398 1.00 0.00 N ATOM 360 CA TYR A 26 0.204 4.554 2.908 1.00 0.00 C ATOM 361 C TYR A 26 0.346 3.977 1.502 1.00 0.00 C ATOM 362 O TYR A 26 1.433 3.959 0.931 1.00 0.00 O ATOM 363 CB TYR A 26 -0.917 5.596 2.942 1.00 0.00 C ATOM 364 CG TYR A 26 -1.355 5.955 4.343 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.928 5.001 5.173 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.192 7.243 4.836 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.326 5.318 6.455 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.588 7.570 6.119 1.00 0.00 C ATOM 369 CZ TYR A 26 -2.155 6.603 6.924 1.00 0.00 C ATOM 370 OH TYR A 26 -2.554 6.924 8.201 1.00 0.00 O ATOM 0 H TYR A 26 2.013 5.612 2.687 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.047 3.727 3.572 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.581 6.498 2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.774 5.216 2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.064 3.994 4.809 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.749 8.001 4.207 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.769 4.564 7.088 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.455 8.576 6.489 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.362 7.869 8.376 1.00 0.00 H new ATOM 380 N CYS A 27 -0.771 3.488 0.961 1.00 0.00 N ATOM 381 CA CYS A 27 -0.798 2.888 -0.369 1.00 0.00 C ATOM 382 C CYS A 27 -0.970 3.940 -1.460 1.00 0.00 C ATOM 383 O CYS A 27 -1.743 4.887 -1.309 1.00 0.00 O ATOM 384 CB CYS A 27 -1.938 1.868 -0.462 1.00 0.00 C ATOM 385 SG CYS A 27 -1.394 0.170 -0.822 1.00 0.00 S ATOM 0 H CYS A 27 -1.676 3.498 1.431 1.00 0.00 H new ATOM 0 HA CYS A 27 0.160 2.391 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.489 1.869 0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.633 2.187 -1.239 1.00 0.00 H new ATOM 390 N GLN A 28 -0.254 3.754 -2.566 1.00 0.00 N ATOM 391 CA GLN A 28 -0.330 4.665 -3.701 1.00 0.00 C ATOM 392 C GLN A 28 -1.412 4.210 -4.681 1.00 0.00 C ATOM 393 O GLN A 28 -2.237 5.008 -5.127 1.00 0.00 O ATOM 394 CB GLN A 28 1.021 4.728 -4.417 1.00 0.00 C ATOM 395 CG GLN A 28 1.917 5.860 -3.947 1.00 0.00 C ATOM 396 CD GLN A 28 3.082 6.111 -4.888 1.00 0.00 C ATOM 397 OE1 GLN A 28 2.900 6.612 -5.997 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.286 5.759 -4.451 1.00 0.00 N ATOM 0 H GLN A 28 0.390 2.974 -2.699 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.586 5.657 -3.330 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.542 3.782 -4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.848 4.836 -5.488 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.326 6.771 -3.854 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.301 5.627 -2.954 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.392 5.347 -3.524 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.105 5.901 -5.042 1.00 0.00 H new ATOM 407 N GLY A 29 -1.386 2.916 -5.010 1.00 0.00 N ATOM 408 CA GLY A 29 -2.347 2.345 -5.937 1.00 0.00 C ATOM 409 C GLY A 29 -1.946 0.941 -6.357 1.00 0.00 C ATOM 410 O GLY A 29 -1.023 0.768 -7.155 1.00 0.00 O ATOM 0 H GLY A 29 -0.706 2.249 -4.644 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.332 2.320 -5.472 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.427 2.981 -6.818 1.00 0.00 H new ATOM 414 N CYS A 30 -2.624 -0.060 -5.799 1.00 0.00 N ATOM 415 CA CYS A 30 -2.324 -1.459 -6.099 1.00 0.00 C ATOM 416 C CYS A 30 -2.967 -1.900 -7.427 1.00 0.00 C ATOM 417 O CYS A 30 -2.783 -1.239 -8.451 1.00 0.00 O ATOM 418 CB CYS A 30 -2.778 -2.344 -4.930 1.00 0.00 C ATOM 419 SG CYS A 30 -4.521 -2.115 -4.446 1.00 0.00 S ATOM 0 H CYS A 30 -3.387 0.072 -5.135 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.247 -1.569 -6.222 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.622 -3.389 -5.199 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.144 -2.139 -4.067 1.00 0.00 H new ATOM 424 N THR A 31 -3.706 -3.014 -7.413 1.00 0.00 N ATOM 425 CA THR A 31 -4.354 -3.528 -8.618 1.00 0.00 C ATOM 426 C THR A 31 -5.800 -3.935 -8.325 1.00 0.00 C ATOM 427 O THR A 31 -6.683 -3.604 -9.143 1.00 0.00 O ATOM 428 CB THR A 31 -3.561 -4.723 -9.183 1.00 0.00 C ATOM 429 OG1 THR A 31 -4.347 -5.480 -10.091 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.055 -5.678 -8.117 1.00 0.00 C ATOM 431 OXT THR A 31 -6.035 -4.580 -7.280 1.00 0.00 O ATOM 0 H THR A 31 -3.869 -3.576 -6.578 1.00 0.00 H new ATOM 0 HA THR A 31 -4.369 -2.735 -9.365 1.00 0.00 H new ATOM 0 HB THR A 31 -2.704 -4.272 -9.683 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.818 -6.230 -10.435 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.507 -6.493 -8.589 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.394 -5.144 -7.434 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.900 -6.084 -7.561 1.00 0.00 H new TER 439 THR A 31