USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 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+ 143:sc= 0.274 (180deg=0.0203) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0793 K(o=-0.079,f=-0.86) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 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+ -173:sc= 0 (180deg=-0.0119) USER MOD Single : A 24 ASN : amide:sc= 0.0809 X(o=0.081,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0854 X(o=-0.085,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.519 0.069 -3.179 1.00 0.00 N ATOM 2 CA THR A 1 -8.731 1.333 -2.417 1.00 0.00 C ATOM 3 C THR A 1 -7.505 1.673 -1.567 1.00 0.00 C ATOM 4 O THR A 1 -7.415 1.268 -0.408 1.00 0.00 O ATOM 5 CB THR A 1 -9.973 1.172 -1.522 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.941 0.342 -2.141 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.646 2.488 -1.187 1.00 0.00 C ATOM 0 H1 THR A 1 -9.410 -0.466 -3.220 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.206 0.294 -4.145 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.793 -0.505 -2.705 1.00 0.00 H new ATOM 0 HA THR A 1 -8.884 2.152 -3.119 1.00 0.00 H new ATOM 0 HB THR A 1 -9.603 0.724 -0.600 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.720 0.253 -1.553 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.514 2.302 -0.554 1.00 0.00 H new ATOM 0 HG22 THR A 1 -9.943 3.132 -0.659 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.966 2.977 -2.107 1.00 0.00 H new ATOM 17 N PRO A 2 -6.535 2.423 -2.136 1.00 0.00 N ATOM 18 CA PRO A 2 -5.306 2.811 -1.428 1.00 0.00 C ATOM 19 C PRO A 2 -5.480 4.045 -0.544 1.00 0.00 C ATOM 20 O PRO A 2 -4.609 4.917 -0.493 1.00 0.00 O ATOM 21 CB PRO A 2 -4.345 3.097 -2.582 1.00 0.00 C ATOM 22 CG PRO A 2 -5.216 3.631 -3.667 1.00 0.00 C ATOM 23 CD PRO A 2 -6.552 2.943 -3.521 1.00 0.00 C ATOM 0 HA PRO A 2 -4.968 2.041 -0.735 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.582 3.820 -2.293 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.825 2.193 -2.899 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.325 4.712 -3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.782 3.432 -4.647 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.378 3.637 -3.677 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.669 2.139 -4.248 1.00 0.00 H new ATOM 31 N TYR A 3 -6.598 4.098 0.171 1.00 0.00 N ATOM 32 CA TYR A 3 -6.880 5.202 1.074 1.00 0.00 C ATOM 33 C TYR A 3 -6.480 4.820 2.497 1.00 0.00 C ATOM 34 O TYR A 3 -5.633 5.478 3.105 1.00 0.00 O ATOM 35 CB TYR A 3 -8.362 5.576 1.017 1.00 0.00 C ATOM 36 CG TYR A 3 -8.640 6.877 0.289 1.00 0.00 C ATOM 37 CD1 TYR A 3 -7.870 8.010 0.529 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.672 6.969 -0.636 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.124 9.197 -0.133 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.931 8.153 -1.301 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.154 9.263 -1.046 1.00 0.00 C ATOM 42 OH TYR A 3 -9.410 10.444 -1.705 1.00 0.00 O ATOM 0 H TYR A 3 -7.326 3.384 0.141 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.298 6.070 0.764 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.911 4.772 0.526 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.747 5.651 2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.061 7.962 1.243 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.282 6.101 -0.839 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.518 10.069 0.065 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.738 8.208 -2.017 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.168 10.321 -2.314 1.00 0.00 H new ATOM 52 N PRO A 4 -7.077 3.740 3.049 1.00 0.00 N ATOM 53 CA PRO A 4 -6.776 3.269 4.392 1.00 0.00 C ATOM 54 C PRO A 4 -5.692 2.184 4.424 1.00 0.00 C ATOM 55 O PRO A 4 -5.474 1.558 5.464 1.00 0.00 O ATOM 56 CB PRO A 4 -8.122 2.693 4.825 1.00 0.00 C ATOM 57 CG PRO A 4 -8.711 2.126 3.572 1.00 0.00 C ATOM 58 CD PRO A 4 -8.095 2.881 2.412 1.00 0.00 C ATOM 0 HA PRO A 4 -6.380 4.057 5.033 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.997 1.924 5.588 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.764 3.464 5.251 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.499 1.060 3.494 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.795 2.236 3.571 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.648 2.202 1.686 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.840 3.472 1.879 1.00 0.00 H new ATOM 66 N VAL A 5 -5.007 1.957 3.293 1.00 0.00 N ATOM 67 CA VAL A 5 -3.958 0.944 3.241 1.00 0.00 C ATOM 68 C VAL A 5 -2.595 1.574 3.494 1.00 0.00 C ATOM 69 O VAL A 5 -2.014 2.207 2.614 1.00 0.00 O ATOM 70 CB VAL A 5 -3.929 0.182 1.892 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.774 -1.315 2.129 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.178 0.466 1.066 1.00 0.00 C ATOM 0 H VAL A 5 -5.162 2.456 2.417 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.186 0.222 4.025 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.068 0.538 1.326 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.755 -1.835 1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.843 -1.504 2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.613 -1.678 2.723 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.126 -0.084 0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.061 0.151 1.622 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.242 1.534 0.858 1.00 0.00 H new ATOM 82 N ASN A 6 -2.097 1.399 4.713 1.00 0.00 N ATOM 83 CA ASN A 6 -0.800 1.947 5.107 1.00 0.00 C ATOM 84 C ASN A 6 0.322 0.955 4.825 1.00 0.00 C ATOM 85 O ASN A 6 0.072 -0.235 4.610 1.00 0.00 O ATOM 86 CB ASN A 6 -0.794 2.330 6.593 1.00 0.00 C ATOM 87 CG ASN A 6 -1.302 1.218 7.494 1.00 0.00 C ATOM 88 OD1 ASN A 6 -2.509 1.029 7.644 1.00 0.00 O ATOM 89 ND2 ASN A 6 -0.382 0.471 8.099 1.00 0.00 N ATOM 0 H ASN A 6 -2.573 0.879 5.450 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.630 2.845 4.513 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.220 2.596 6.890 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.411 3.217 6.737 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.668 -0.291 8.714 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.609 0.661 7.948 1.00 0.00 H new ATOM 96 N CYS A 7 1.560 1.449 4.830 1.00 0.00 N ATOM 97 CA CYS A 7 2.727 0.596 4.576 1.00 0.00 C ATOM 98 C CYS A 7 4.041 1.364 4.709 1.00 0.00 C ATOM 99 O CYS A 7 4.057 2.587 4.871 1.00 0.00 O ATOM 100 CB CYS A 7 2.662 -0.018 3.167 1.00 0.00 C ATOM 101 SG CYS A 7 2.315 1.183 1.838 1.00 0.00 S ATOM 0 H CYS A 7 1.783 2.429 5.006 1.00 0.00 H new ATOM 0 HA CYS A 7 2.701 -0.191 5.330 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.610 -0.512 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.891 -0.788 3.155 1.00 0.00 H new ATOM 106 N LYS A 8 5.141 0.618 4.604 1.00 0.00 N ATOM 107 CA LYS A 8 6.487 1.179 4.668 1.00 0.00 C ATOM 108 C LYS A 8 7.221 0.880 3.356 1.00 0.00 C ATOM 109 O LYS A 8 7.831 1.767 2.758 1.00 0.00 O ATOM 110 CB LYS A 8 7.259 0.602 5.862 1.00 0.00 C ATOM 111 CG LYS A 8 6.463 0.586 7.161 1.00 0.00 C ATOM 112 CD LYS A 8 6.514 -0.776 7.835 1.00 0.00 C ATOM 113 CE LYS A 8 6.739 -0.647 9.334 1.00 0.00 C ATOM 114 NZ LYS A 8 6.354 -1.887 10.068 1.00 0.00 N ATOM 0 H LYS A 8 5.122 -0.393 4.472 1.00 0.00 H new ATOM 0 HA LYS A 8 6.419 2.258 4.805 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.569 -0.416 5.624 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.168 1.185 6.011 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.858 1.343 7.839 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.426 0.852 6.956 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.582 -1.310 7.650 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.315 -1.371 7.396 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.789 -0.425 9.525 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.161 0.194 9.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.524 -1.755 11.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.346 -2.086 9.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.924 -2.686 9.723 1.00 0.00 H new ATOM 128 N THR A 9 7.127 -0.379 2.907 1.00 0.00 N ATOM 129 CA THR A 9 7.746 -0.821 1.657 1.00 0.00 C ATOM 130 C THR A 9 6.665 -1.213 0.638 1.00 0.00 C ATOM 131 O THR A 9 5.470 -1.077 0.909 1.00 0.00 O ATOM 132 CB THR A 9 8.689 -2.006 1.912 1.00 0.00 C ATOM 133 OG1 THR A 9 7.960 -3.161 2.298 1.00 0.00 O ATOM 134 CG2 THR A 9 9.721 -1.729 2.988 1.00 0.00 C ATOM 0 H THR A 9 6.621 -1.115 3.400 1.00 0.00 H new ATOM 0 HA THR A 9 8.330 0.005 1.250 1.00 0.00 H new ATOM 0 HB THR A 9 9.207 -2.169 0.967 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.581 -3.903 2.453 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.355 -2.606 3.119 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.335 -0.878 2.693 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.216 -1.503 3.927 1.00 0.00 H new ATOM 142 N ASP A 10 7.091 -1.693 -0.533 1.00 0.00 N ATOM 143 CA ASP A 10 6.158 -2.092 -1.591 1.00 0.00 C ATOM 144 C ASP A 10 5.213 -3.209 -1.134 1.00 0.00 C ATOM 145 O ASP A 10 3.991 -3.035 -1.120 1.00 0.00 O ATOM 146 CB ASP A 10 6.929 -2.546 -2.838 1.00 0.00 C ATOM 147 CG ASP A 10 7.244 -1.398 -3.776 1.00 0.00 C ATOM 148 OD1 ASP A 10 8.082 -0.545 -3.411 1.00 0.00 O ATOM 149 OD2 ASP A 10 6.655 -1.350 -4.876 1.00 0.00 O ATOM 0 H ASP A 10 8.075 -1.815 -0.773 1.00 0.00 H new ATOM 0 HA ASP A 10 5.552 -1.219 -1.832 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.858 -3.026 -2.532 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.343 -3.296 -3.370 1.00 0.00 H new ATOM 154 N ARG A 11 5.785 -4.360 -0.769 1.00 0.00 N ATOM 155 CA ARG A 11 4.994 -5.517 -0.326 1.00 0.00 C ATOM 156 C ARG A 11 4.349 -5.318 1.051 1.00 0.00 C ATOM 157 O ARG A 11 3.661 -6.214 1.546 1.00 0.00 O ATOM 158 CB ARG A 11 5.859 -6.779 -0.301 1.00 0.00 C ATOM 159 CG ARG A 11 7.162 -6.635 0.474 1.00 0.00 C ATOM 160 CD ARG A 11 8.353 -7.071 -0.366 1.00 0.00 C ATOM 161 NE ARG A 11 9.627 -6.650 0.219 1.00 0.00 N ATOM 162 CZ ARG A 11 10.823 -6.996 -0.266 1.00 0.00 C ATOM 163 NH1 ARG A 11 10.917 -7.771 -1.344 1.00 0.00 N ATOM 164 NH2 ARG A 11 11.928 -6.564 0.332 1.00 0.00 N ATOM 0 H ARG A 11 6.793 -4.518 -0.771 1.00 0.00 H new ATOM 0 HA ARG A 11 4.187 -5.626 -1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.280 -7.593 0.135 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.091 -7.066 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.292 -5.598 0.783 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.116 -7.235 1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.344 -8.156 -0.470 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.260 -6.654 -1.369 1.00 0.00 H new ATOM 0 HE ARG A 11 9.600 -6.056 1.048 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.072 -8.106 -1.807 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.834 -8.030 -1.707 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.862 -5.970 1.159 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.843 -6.826 -0.036 1.00 0.00 H new ATOM 178 N ASP A 12 4.537 -4.149 1.659 1.00 0.00 N ATOM 179 CA ASP A 12 3.939 -3.872 2.963 1.00 0.00 C ATOM 180 C ASP A 12 2.462 -3.566 2.787 1.00 0.00 C ATOM 181 O ASP A 12 1.648 -3.837 3.671 1.00 0.00 O ATOM 182 CB ASP A 12 4.644 -2.708 3.664 1.00 0.00 C ATOM 183 CG ASP A 12 5.662 -3.163 4.699 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.511 -4.276 5.248 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.610 -2.397 4.964 1.00 0.00 O ATOM 0 H ASP A 12 5.093 -3.385 1.275 1.00 0.00 H new ATOM 0 HA ASP A 12 4.056 -4.754 3.592 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.145 -2.092 2.917 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.898 -2.078 4.149 1.00 0.00 H new ATOM 190 N CYS A 13 2.121 -3.032 1.616 1.00 0.00 N ATOM 191 CA CYS A 13 0.742 -2.725 1.291 1.00 0.00 C ATOM 192 C CYS A 13 0.096 -3.907 0.561 1.00 0.00 C ATOM 193 O CYS A 13 -0.888 -3.734 -0.160 1.00 0.00 O ATOM 194 CB CYS A 13 0.673 -1.464 0.428 1.00 0.00 C ATOM 195 SG CYS A 13 -0.602 -0.278 0.954 1.00 0.00 S ATOM 0 H CYS A 13 2.788 -2.805 0.878 1.00 0.00 H new ATOM 0 HA CYS A 13 0.193 -2.545 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.644 -0.970 0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.482 -1.753 -0.605 1.00 0.00 H new ATOM 200 N VAL A 14 0.657 -5.114 0.756 1.00 0.00 N ATOM 201 CA VAL A 14 0.134 -6.325 0.121 1.00 0.00 C ATOM 202 C VAL A 14 -1.374 -6.472 0.355 1.00 0.00 C ATOM 203 O VAL A 14 -2.081 -7.043 -0.476 1.00 0.00 O ATOM 204 CB VAL A 14 0.873 -7.589 0.619 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.378 -8.012 1.996 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.729 -8.722 -0.387 1.00 0.00 C ATOM 0 H VAL A 14 1.472 -5.271 1.349 1.00 0.00 H new ATOM 0 HA VAL A 14 0.309 -6.224 -0.950 1.00 0.00 H new ATOM 0 HB VAL A 14 1.932 -7.347 0.712 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.917 -8.903 2.318 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.551 -7.206 2.709 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.689 -8.230 1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.255 -9.603 -0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.327 -8.959 -0.520 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.155 -8.417 -1.343 1.00 0.00 H new ATOM 216 N MET A 15 -1.862 -5.932 1.481 1.00 0.00 N ATOM 217 CA MET A 15 -3.290 -5.978 1.803 1.00 0.00 C ATOM 218 C MET A 15 -4.117 -5.372 0.663 1.00 0.00 C ATOM 219 O MET A 15 -5.283 -5.724 0.477 1.00 0.00 O ATOM 220 CB MET A 15 -3.569 -5.226 3.109 1.00 0.00 C ATOM 221 CG MET A 15 -3.398 -6.080 4.356 1.00 0.00 C ATOM 222 SD MET A 15 -4.061 -5.291 5.835 1.00 0.00 S ATOM 223 CE MET A 15 -4.124 -6.682 6.961 1.00 0.00 C ATOM 0 H MET A 15 -1.288 -5.460 2.180 1.00 0.00 H new ATOM 0 HA MET A 15 -3.578 -7.021 1.930 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.901 -4.367 3.173 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.587 -4.836 3.083 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.895 -7.038 4.206 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.339 -6.290 4.505 1.00 0.00 H new ATOM 0 HE1 MET A 15 -4.515 -6.353 7.924 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.775 -7.454 6.550 1.00 0.00 H new ATOM 0 HE3 MET A 15 -3.121 -7.087 7.096 1.00 0.00 H new ATOM 233 N CYS A 16 -3.496 -4.469 -0.105 1.00 0.00 N ATOM 234 CA CYS A 16 -4.157 -3.823 -1.233 1.00 0.00 C ATOM 235 C CYS A 16 -4.071 -4.707 -2.482 1.00 0.00 C ATOM 236 O CYS A 16 -5.065 -4.888 -3.187 1.00 0.00 O ATOM 237 CB CYS A 16 -3.516 -2.457 -1.511 1.00 0.00 C ATOM 238 SG CYS A 16 -4.599 -1.283 -2.391 1.00 0.00 S ATOM 0 H CYS A 16 -2.531 -4.171 0.040 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.207 -3.676 -0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.212 -2.012 -0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.610 -2.607 -2.098 1.00 0.00 H new ATOM 243 N GLY A 17 -2.885 -5.262 -2.748 1.00 0.00 N ATOM 244 CA GLY A 17 -2.712 -6.124 -3.911 1.00 0.00 C ATOM 245 C GLY A 17 -1.364 -6.832 -3.944 1.00 0.00 C ATOM 246 O GLY A 17 -0.612 -6.805 -2.968 1.00 0.00 O ATOM 0 H GLY A 17 -2.046 -5.131 -2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.506 -6.870 -3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.823 -5.527 -4.816 1.00 0.00 H new ATOM 250 N LEU A 18 -1.065 -7.461 -5.081 1.00 0.00 N ATOM 251 CA LEU A 18 0.191 -8.180 -5.271 1.00 0.00 C ATOM 252 C LEU A 18 1.256 -7.264 -5.871 1.00 0.00 C ATOM 253 O LEU A 18 1.483 -7.256 -7.083 1.00 0.00 O ATOM 254 CB LEU A 18 -0.018 -9.407 -6.162 1.00 0.00 C ATOM 255 CG LEU A 18 -0.757 -10.575 -5.499 1.00 0.00 C ATOM 256 CD1 LEU A 18 -2.259 -10.335 -5.503 1.00 0.00 C ATOM 257 CD2 LEU A 18 -0.421 -11.883 -6.202 1.00 0.00 C ATOM 0 H LEU A 18 -1.684 -7.486 -5.891 1.00 0.00 H new ATOM 0 HA LEU A 18 0.538 -8.516 -4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.574 -9.102 -7.049 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.956 -9.760 -6.502 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.428 -10.645 -4.462 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.763 -11.176 -5.028 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.483 -9.421 -4.954 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.609 -10.236 -6.531 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.953 -12.703 -5.719 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.721 -11.821 -7.248 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.652 -12.063 -6.142 1.00 0.00 H new ATOM 269 N GLY A 19 1.891 -6.488 -5.006 1.00 0.00 N ATOM 270 CA GLY A 19 2.923 -5.556 -5.439 1.00 0.00 C ATOM 271 C GLY A 19 2.396 -4.138 -5.511 1.00 0.00 C ATOM 272 O GLY A 19 1.991 -3.674 -6.578 1.00 0.00 O ATOM 0 H GLY A 19 1.711 -6.484 -4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.765 -5.598 -4.748 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.298 -5.856 -6.417 1.00 0.00 H new ATOM 276 N ILE A 20 2.365 -3.463 -4.364 1.00 0.00 N ATOM 277 CA ILE A 20 1.841 -2.106 -4.283 1.00 0.00 C ATOM 278 C ILE A 20 2.935 -1.084 -3.999 1.00 0.00 C ATOM 279 O ILE A 20 3.884 -1.363 -3.270 1.00 0.00 O ATOM 280 CB ILE A 20 0.776 -2.003 -3.169 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.112 -3.359 -2.925 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.262 -0.945 -3.510 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.413 -4.011 -4.187 1.00 0.00 C ATOM 0 H ILE A 20 2.699 -3.838 -3.476 1.00 0.00 H new ATOM 0 HA ILE A 20 1.399 -1.885 -5.254 1.00 0.00 H new ATOM 0 HB ILE A 20 1.276 -1.701 -2.249 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.832 -4.027 -2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.711 -3.230 -2.223 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.002 -0.890 -2.711 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.227 0.023 -3.619 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.756 -1.208 -4.445 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.871 -4.969 -3.939 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.157 -3.362 -4.649 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.410 -4.172 -4.883 1.00 0.00 H new ATOM 295 N SER A 21 2.771 0.114 -4.552 1.00 0.00 N ATOM 296 CA SER A 21 3.724 1.193 -4.326 1.00 0.00 C ATOM 297 C SER A 21 3.322 1.954 -3.067 1.00 0.00 C ATOM 298 O SER A 21 2.159 2.332 -2.910 1.00 0.00 O ATOM 299 CB SER A 21 3.774 2.141 -5.527 1.00 0.00 C ATOM 300 OG SER A 21 4.323 1.499 -6.666 1.00 0.00 O ATOM 0 H SER A 21 1.989 0.361 -5.158 1.00 0.00 H new ATOM 0 HA SER A 21 4.719 0.768 -4.198 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.769 2.496 -5.756 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.372 3.017 -5.277 1.00 0.00 H new ATOM 0 HG SER A 21 4.341 2.127 -7.418 1.00 0.00 H new ATOM 306 N CYS A 22 4.272 2.153 -2.162 1.00 0.00 N ATOM 307 CA CYS A 22 3.984 2.848 -0.911 1.00 0.00 C ATOM 308 C CYS A 22 4.347 4.328 -0.986 1.00 0.00 C ATOM 309 O CYS A 22 5.475 4.690 -1.327 1.00 0.00 O ATOM 310 CB CYS A 22 4.720 2.181 0.257 1.00 0.00 C ATOM 311 SG CYS A 22 3.921 2.430 1.876 1.00 0.00 S ATOM 0 H CYS A 22 5.239 1.847 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 22 2.909 2.779 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.796 1.111 0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.737 2.570 0.302 1.00 0.00 H new ATOM 316 N LYS A 23 3.381 5.173 -0.633 1.00 0.00 N ATOM 317 CA LYS A 23 3.572 6.619 -0.614 1.00 0.00 C ATOM 318 C LYS A 23 3.951 7.047 0.801 1.00 0.00 C ATOM 319 O LYS A 23 4.473 6.234 1.556 1.00 0.00 O ATOM 320 CB LYS A 23 2.296 7.334 -1.089 1.00 0.00 C ATOM 321 CG LYS A 23 1.148 7.287 -0.089 1.00 0.00 C ATOM 322 CD LYS A 23 -0.198 7.217 -0.790 1.00 0.00 C ATOM 323 CE LYS A 23 -0.823 8.595 -0.949 1.00 0.00 C ATOM 324 NZ LYS A 23 -1.385 9.111 0.333 1.00 0.00 N ATOM 0 H LYS A 23 2.447 4.874 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 23 4.375 6.896 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.535 8.376 -1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.967 6.883 -2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.266 6.421 0.562 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.182 8.171 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.074 6.759 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.871 6.576 -0.221 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.072 9.292 -1.321 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.614 8.549 -1.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.903 9.995 0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.033 8.405 0.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.611 9.293 1.003 1.00 0.00 H new ATOM 338 N ASN A 24 3.686 8.310 1.141 1.00 0.00 N ATOM 339 CA ASN A 24 3.991 8.871 2.461 1.00 0.00 C ATOM 340 C ASN A 24 3.364 8.048 3.596 1.00 0.00 C ATOM 341 O ASN A 24 2.476 8.518 4.313 1.00 0.00 O ATOM 342 CB ASN A 24 3.510 10.328 2.537 1.00 0.00 C ATOM 343 CG ASN A 24 4.355 11.178 3.470 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.073 12.074 3.027 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.273 10.906 4.769 1.00 0.00 N ATOM 0 H ASN A 24 3.251 8.978 0.505 1.00 0.00 H new ATOM 0 HA ASN A 24 5.073 8.836 2.591 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.528 10.765 1.538 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.474 10.347 2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.818 11.449 5.439 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.665 10.154 5.095 1.00 0.00 H new ATOM 352 N GLY A 25 3.833 6.816 3.732 1.00 0.00 N ATOM 353 CA GLY A 25 3.336 5.907 4.748 1.00 0.00 C ATOM 354 C GLY A 25 1.996 5.286 4.384 1.00 0.00 C ATOM 355 O GLY A 25 1.302 4.758 5.256 1.00 0.00 O ATOM 0 H GLY A 25 4.566 6.422 3.142 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.067 5.114 4.907 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.237 6.444 5.691 1.00 0.00 H new ATOM 359 N TYR A 26 1.618 5.344 3.099 1.00 0.00 N ATOM 360 CA TYR A 26 0.334 4.781 2.667 1.00 0.00 C ATOM 361 C TYR A 26 0.417 4.123 1.289 1.00 0.00 C ATOM 362 O TYR A 26 1.488 4.034 0.693 1.00 0.00 O ATOM 363 CB TYR A 26 -0.745 5.868 2.673 1.00 0.00 C ATOM 364 CG TYR A 26 -1.167 6.280 4.065 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.697 5.352 4.950 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.027 7.593 4.495 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.078 5.718 6.225 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.406 7.968 5.770 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.930 7.027 6.632 1.00 0.00 C ATOM 370 OH TYR A 26 -2.308 7.396 7.902 1.00 0.00 O ATOM 0 H TYR A 26 2.172 5.767 2.354 1.00 0.00 H new ATOM 0 HA TYR A 26 0.069 3.999 3.378 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.374 6.743 2.139 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.617 5.508 2.127 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.813 4.325 4.636 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.616 8.332 3.823 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.490 4.983 6.900 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.292 8.993 6.090 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.137 8.353 8.029 1.00 0.00 H new ATOM 380 N CYS A 27 -0.733 3.649 0.801 1.00 0.00 N ATOM 381 CA CYS A 27 -0.815 2.980 -0.495 1.00 0.00 C ATOM 382 C CYS A 27 -0.997 3.978 -1.636 1.00 0.00 C ATOM 383 O CYS A 27 -1.765 4.933 -1.523 1.00 0.00 O ATOM 384 CB CYS A 27 -1.980 1.987 -0.499 1.00 0.00 C ATOM 385 SG CYS A 27 -1.489 0.260 -0.787 1.00 0.00 S ATOM 0 H CYS A 27 -1.625 3.719 1.291 1.00 0.00 H new ATOM 0 HA CYS A 27 0.125 2.452 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.500 2.050 0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.692 2.283 -1.269 1.00 0.00 H new ATOM 390 N GLN A 28 -0.294 3.733 -2.738 1.00 0.00 N ATOM 391 CA GLN A 28 -0.375 4.588 -3.917 1.00 0.00 C ATOM 392 C GLN A 28 -1.478 4.106 -4.859 1.00 0.00 C ATOM 393 O GLN A 28 -2.282 4.900 -5.349 1.00 0.00 O ATOM 394 CB GLN A 28 0.966 4.591 -4.655 1.00 0.00 C ATOM 395 CG GLN A 28 1.896 5.721 -4.245 1.00 0.00 C ATOM 396 CD GLN A 28 3.035 5.920 -5.228 1.00 0.00 C ATOM 397 OE1 GLN A 28 2.824 6.358 -6.359 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.254 5.598 -4.803 1.00 0.00 N ATOM 0 H GLN A 28 0.343 2.943 -2.839 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.611 5.601 -3.590 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.468 3.640 -4.479 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.779 4.659 -5.727 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.325 6.646 -4.163 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.305 5.510 -3.257 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.386 5.238 -3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.056 5.711 -5.422 1.00 0.00 H new ATOM 407 N GLY A 29 -1.499 2.794 -5.109 1.00 0.00 N ATOM 408 CA GLY A 29 -2.490 2.206 -5.992 1.00 0.00 C ATOM 409 C GLY A 29 -2.139 0.773 -6.349 1.00 0.00 C ATOM 410 O GLY A 29 -1.236 0.531 -7.150 1.00 0.00 O ATOM 0 H GLY A 29 -0.839 2.126 -4.710 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.468 2.233 -5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.566 2.801 -6.902 1.00 0.00 H new ATOM 414 N CYS A 30 -2.844 -0.176 -5.737 1.00 0.00 N ATOM 415 CA CYS A 30 -2.599 -1.597 -5.975 1.00 0.00 C ATOM 416 C CYS A 30 -3.286 -2.073 -7.269 1.00 0.00 C ATOM 417 O CYS A 30 -3.098 -1.468 -8.326 1.00 0.00 O ATOM 418 CB CYS A 30 -3.063 -2.409 -4.757 1.00 0.00 C ATOM 419 SG CYS A 30 -4.784 -2.080 -4.249 1.00 0.00 S ATOM 0 H CYS A 30 -3.592 0.014 -5.070 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.529 -1.754 -6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.959 -3.471 -4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.401 -2.194 -3.918 1.00 0.00 H new ATOM 424 N THR A 31 -4.073 -3.152 -7.189 1.00 0.00 N ATOM 425 CA THR A 31 -4.770 -3.692 -8.356 1.00 0.00 C ATOM 426 C THR A 31 -6.236 -3.975 -8.023 1.00 0.00 C ATOM 427 O THR A 31 -7.113 -3.522 -8.788 1.00 0.00 O ATOM 428 CB THR A 31 -4.068 -4.971 -8.856 1.00 0.00 C ATOM 429 OG1 THR A 31 -4.906 -5.712 -9.732 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.623 -5.902 -7.741 1.00 0.00 C ATOM 431 OXT THR A 31 -6.495 -4.644 -6.999 1.00 0.00 O ATOM 0 H THR A 31 -4.242 -3.668 -6.325 1.00 0.00 H new ATOM 0 HA THR A 31 -4.739 -2.949 -9.153 1.00 0.00 H new ATOM 0 HB THR A 31 -3.181 -4.611 -9.377 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.434 -6.516 -10.034 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.138 -6.779 -8.171 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.921 -5.381 -7.091 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.491 -6.215 -7.161 1.00 0.00 H new TER 439 THR A 31