USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=11 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 Set 1.1: A 18 ASN : amide:sc= 0.688 K(o=1.8,f=-9.7!) USER MOD Set 1.2: A 21 TYR OH : rot -163:sc= 1.16 USER MOD Single : A 1 GLY N :NH3+ -110:sc= -4.88! (180deg=-6.51!) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.259 F(o=-1.2,f=-0.26) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.99! C(o=-2!,f=-2.7!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.305 F(o=-1,f=-0.31) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 81:sc= 0.621 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.944 10.897 2.333 1.00 1.00 N ATOM 2 CA GLY A 1 6.450 9.540 2.212 1.00 1.00 C ATOM 3 C GLY A 1 6.875 8.990 3.575 1.00 1.00 C ATOM 4 O GLY A 1 7.445 7.904 3.660 1.00 1.00 O ATOM 0 H1 GLY A 1 4.918 10.901 2.164 1.00 1.00 H new ATOM 0 H2 GLY A 1 6.139 11.256 3.289 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.413 11.506 1.632 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.682 8.899 1.781 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.299 9.524 1.529 1.00 1.00 H new ATOM 10 N ASN A 2 6.582 9.766 4.609 1.00 1.00 N ATOM 11 CA ASN A 2 6.927 9.370 5.963 1.00 1.00 C ATOM 12 C ASN A 2 5.827 8.465 6.521 1.00 1.00 C ATOM 13 O ASN A 2 5.987 7.872 7.587 1.00 1.00 O ATOM 14 CB ASN A 2 7.047 10.589 6.880 1.00 1.00 C ATOM 15 CG ASN A 2 5.702 11.306 7.018 1.00 1.00 C ATOM 16 OD1 ASN A 2 4.952 10.859 8.021 1.00 1.00 O flip ATOM 17 ND2 ASN A 2 5.368 12.204 6.264 1.00 1.00 N flip ATOM 0 H ASN A 2 6.109 10.667 4.535 1.00 1.00 H new ATOM 0 HA ASN A 2 7.884 8.849 5.928 1.00 1.00 H new ATOM 0 HB2 ASN A 2 7.399 10.276 7.863 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.791 11.278 6.480 1.00 1.00 H new ATOM 0 HD21 ASN A 2 5.993 12.499 5.514 1.00 1.00 H new ATOM 0 HD22 ASN A 2 4.464 12.661 6.384 1.00 1.00 H new ATOM 24 N ASP A 3 4.734 8.388 5.776 1.00 1.00 N ATOM 25 CA ASP A 3 3.607 7.566 6.183 1.00 1.00 C ATOM 26 C ASP A 3 3.380 6.468 5.142 1.00 1.00 C ATOM 27 O ASP A 3 3.728 6.634 3.974 1.00 1.00 O ATOM 28 CB ASP A 3 2.326 8.396 6.282 1.00 1.00 C ATOM 29 CG ASP A 3 2.334 9.470 7.371 1.00 1.00 C ATOM 30 OD1 ASP A 3 2.670 9.111 8.520 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.004 10.627 7.030 1.00 1.00 O ATOM 0 H ASP A 3 4.605 8.881 4.893 1.00 1.00 H new ATOM 0 HA ASP A 3 3.836 7.140 7.160 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.147 8.877 5.320 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.488 7.723 6.463 1.00 1.00 H new ATOM 36 N TYR A 4 2.798 5.371 5.603 1.00 1.00 N ATOM 37 CA TYR A 4 2.520 4.246 4.726 1.00 1.00 C ATOM 38 C TYR A 4 1.673 3.190 5.440 1.00 1.00 C ATOM 39 O TYR A 4 0.968 3.500 6.399 1.00 1.00 O ATOM 40 CB TYR A 4 3.880 3.639 4.375 1.00 1.00 C ATOM 41 CG TYR A 4 4.888 3.663 5.526 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.839 2.694 6.507 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.847 4.655 5.583 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.788 2.717 7.590 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.796 4.678 6.666 1.00 1.00 C ATOM 46 CZ TYR A 4 6.719 3.708 7.616 1.00 1.00 C ATOM 47 OH TYR A 4 7.615 3.730 8.639 1.00 1.00 O ATOM 0 H TYR A 4 2.511 5.237 6.573 1.00 1.00 H new ATOM 0 HA TYR A 4 1.968 4.574 3.845 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.734 2.607 4.055 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.300 4.180 3.527 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.089 1.918 6.463 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.885 5.414 4.815 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.761 1.964 8.364 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.551 5.448 6.722 1.00 1.00 H new ATOM 0 HH TYR A 4 8.220 4.492 8.527 1.00 1.00 H new ATOM 57 N GLU A 5 1.770 1.965 4.944 1.00 1.00 N ATOM 58 CA GLU A 5 1.022 0.862 5.522 1.00 1.00 C ATOM 59 C GLU A 5 1.474 -0.465 4.911 1.00 1.00 C ATOM 60 O GLU A 5 0.817 -0.997 4.018 1.00 1.00 O ATOM 61 CB GLU A 5 -0.484 1.066 5.339 1.00 1.00 C ATOM 62 CG GLU A 5 -1.153 1.432 6.665 1.00 1.00 C ATOM 63 CD GLU A 5 -1.461 0.179 7.488 1.00 1.00 C ATOM 64 OE1 GLU A 5 -2.340 -0.591 7.042 1.00 1.00 O ATOM 65 OE2 GLU A 5 -0.812 0.020 8.544 1.00 1.00 O ATOM 0 H GLU A 5 2.356 1.712 4.148 1.00 1.00 H new ATOM 0 HA GLU A 5 1.224 0.833 6.593 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.662 1.855 4.608 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.932 0.156 4.941 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.501 2.094 7.235 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.075 1.980 6.472 1.00 1.00 H new ATOM 72 N ASP A 6 2.594 -0.961 5.416 1.00 1.00 N ATOM 73 CA ASP A 6 3.142 -2.216 4.930 1.00 1.00 C ATOM 74 C ASP A 6 2.362 -3.380 5.544 1.00 1.00 C ATOM 75 O ASP A 6 2.607 -3.761 6.688 1.00 1.00 O ATOM 76 CB ASP A 6 4.611 -2.367 5.330 1.00 1.00 C ATOM 77 CG ASP A 6 5.613 -1.721 4.371 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.915 -2.369 3.345 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.053 -0.594 4.685 1.00 1.00 O ATOM 0 H ASP A 6 3.137 -0.517 6.157 1.00 1.00 H new ATOM 0 HA ASP A 6 3.062 -2.220 3.843 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.748 -1.934 6.321 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.842 -3.429 5.412 1.00 1.00 H new ATOM 84 N ARG A 7 1.439 -3.913 4.757 1.00 1.00 N ATOM 85 CA ARG A 7 0.622 -5.026 5.210 1.00 1.00 C ATOM 86 C ARG A 7 0.031 -5.772 4.012 1.00 1.00 C ATOM 87 O ARG A 7 0.521 -6.836 3.636 1.00 1.00 O ATOM 88 CB ARG A 7 -0.515 -4.543 6.113 1.00 1.00 C ATOM 89 CG ARG A 7 -0.295 -4.991 7.559 1.00 1.00 C ATOM 90 CD ARG A 7 -1.161 -4.178 8.523 1.00 1.00 C ATOM 91 NE ARG A 7 -0.456 -2.936 8.912 1.00 1.00 N ATOM 92 CZ ARG A 7 0.578 -2.895 9.763 1.00 1.00 C ATOM 93 NH1 ARG A 7 0.904 -3.982 10.475 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.287 -1.766 9.901 1.00 1.00 N ATOM 0 H ARG A 7 1.239 -3.595 3.809 1.00 1.00 H new ATOM 0 HA ARG A 7 1.263 -5.698 5.781 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.580 -3.456 6.071 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.465 -4.934 5.748 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.533 -6.050 7.655 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.756 -4.876 7.823 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.113 -3.933 8.052 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.387 -4.770 9.410 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.777 -2.057 8.507 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.365 -4.841 10.369 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.691 -3.950 11.123 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.039 -0.939 9.358 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.074 -1.734 10.549 1.00 1.00 H new ATOM 108 N TYR A 8 -1.013 -5.185 3.446 1.00 1.00 N ATOM 109 CA TYR A 8 -1.676 -5.781 2.299 1.00 1.00 C ATOM 110 C TYR A 8 -0.752 -6.769 1.584 1.00 1.00 C ATOM 111 O TYR A 8 0.215 -6.365 0.940 1.00 1.00 O ATOM 112 CB TYR A 8 -1.998 -4.624 1.350 1.00 1.00 C ATOM 113 CG TYR A 8 -3.464 -4.565 0.916 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.998 -5.579 0.148 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.253 -3.498 1.294 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.378 -5.524 -0.261 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.633 -3.442 0.886 1.00 1.00 C ATOM 118 CZ TYR A 8 -6.127 -4.458 0.128 1.00 1.00 C ATOM 119 OH TYR A 8 -7.430 -4.405 -0.257 1.00 1.00 O ATOM 0 H TYR A 8 -1.416 -4.302 3.761 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.567 -6.326 2.611 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.736 -3.685 1.837 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.370 -4.710 0.463 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.381 -6.415 -0.147 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.835 -2.705 1.896 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.808 -6.311 -0.863 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.261 -2.613 1.175 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.842 -3.588 0.094 1.00 1.00 H new ATOM 129 N TYR A 9 -1.083 -8.044 1.720 1.00 1.00 N ATOM 130 CA TYR A 9 -0.295 -9.093 1.095 1.00 1.00 C ATOM 131 C TYR A 9 0.054 -8.729 -0.349 1.00 1.00 C ATOM 132 O TYR A 9 -0.818 -8.704 -1.215 1.00 1.00 O ATOM 133 CB TYR A 9 -1.180 -10.342 1.095 1.00 1.00 C ATOM 134 CG TYR A 9 -2.678 -10.043 1.185 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.231 -9.647 2.385 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.475 -10.169 0.065 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.641 -9.366 2.470 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.885 -9.888 0.150 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.398 -9.501 1.348 1.00 1.00 C ATOM 140 OH TYR A 9 -6.730 -9.235 1.428 1.00 1.00 O ATOM 0 H TYR A 9 -1.887 -8.375 2.254 1.00 1.00 H new ATOM 0 HA TYR A 9 0.640 -9.244 1.634 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.988 -10.911 0.186 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.895 -10.976 1.934 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.607 -9.548 3.261 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.041 -10.478 -0.875 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.087 -9.055 3.403 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.520 -9.983 -0.718 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.144 -9.372 0.551 1.00 1.00 H new ATOM 150 N ARG A 10 1.333 -8.457 -0.564 1.00 1.00 N ATOM 151 CA ARG A 10 1.809 -8.096 -1.888 1.00 1.00 C ATOM 152 C ARG A 10 2.093 -9.354 -2.712 1.00 1.00 C ATOM 153 O ARG A 10 3.131 -9.992 -2.540 1.00 1.00 O ATOM 154 CB ARG A 10 3.082 -7.252 -1.805 1.00 1.00 C ATOM 155 CG ARG A 10 2.807 -5.909 -1.125 1.00 1.00 C ATOM 156 CD ARG A 10 3.157 -5.966 0.363 1.00 1.00 C ATOM 157 NE ARG A 10 3.583 -4.630 0.835 1.00 1.00 N ATOM 158 CZ ARG A 10 2.746 -3.604 1.040 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.428 -3.769 0.864 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.227 -2.412 1.420 1.00 1.00 N ATOM 0 H ARG A 10 2.054 -8.480 0.157 1.00 1.00 H new ATOM 0 HA ARG A 10 1.028 -7.509 -2.372 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.847 -7.795 -1.250 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.476 -7.082 -2.807 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.390 -5.126 -1.610 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.756 -5.645 -1.245 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.293 -6.304 0.935 1.00 1.00 H new ATOM 0 HD3 ARG A 10 3.954 -6.691 0.530 1.00 1.00 H new ATOM 0 HE ARG A 10 4.576 -4.481 1.016 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.062 -4.676 0.574 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.791 -2.988 1.020 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.230 -2.286 1.553 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.590 -1.631 1.576 1.00 1.00 H new ATOM 174 N GLU A 11 1.152 -9.674 -3.588 1.00 1.00 N ATOM 175 CA GLU A 11 1.287 -10.844 -4.438 1.00 1.00 C ATOM 176 C GLU A 11 1.518 -10.421 -5.891 1.00 1.00 C ATOM 177 O GLU A 11 2.533 -10.774 -6.490 1.00 1.00 O ATOM 178 CB GLU A 11 0.062 -11.752 -4.320 1.00 1.00 C ATOM 179 CG GLU A 11 -0.890 -11.251 -3.232 1.00 1.00 C ATOM 180 CD GLU A 11 -0.499 -11.809 -1.862 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.588 -11.424 -1.382 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.297 -12.608 -1.327 1.00 1.00 O ATOM 0 H GLU A 11 0.292 -9.143 -3.727 1.00 1.00 H new ATOM 0 HA GLU A 11 2.154 -11.414 -4.103 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.460 -11.790 -5.276 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.380 -12.769 -4.090 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.874 -10.162 -3.203 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.911 -11.548 -3.472 1.00 1.00 H new ATOM 189 N ASN A 12 0.560 -9.670 -6.414 1.00 1.00 N ATOM 190 CA ASN A 12 0.647 -9.196 -7.785 1.00 1.00 C ATOM 191 C ASN A 12 -0.741 -8.760 -8.258 1.00 1.00 C ATOM 192 O ASN A 12 -1.016 -7.566 -8.372 1.00 1.00 O ATOM 193 CB ASN A 12 1.140 -10.301 -8.721 1.00 1.00 C ATOM 194 CG ASN A 12 0.623 -10.085 -10.145 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.515 -8.971 -10.631 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.311 -11.209 -10.783 1.00 1.00 N ATOM 0 H ASN A 12 -0.280 -9.378 -5.914 1.00 1.00 H new ATOM 0 HA ASN A 12 1.350 -8.363 -7.809 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.230 -10.320 -8.725 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.806 -11.271 -8.352 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.043 -11.171 -11.739 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.426 -12.109 -10.317 1.00 1.00 H new ATOM 203 N MET A 13 -1.580 -9.751 -8.520 1.00 1.00 N ATOM 204 CA MET A 13 -2.933 -9.486 -8.978 1.00 1.00 C ATOM 205 C MET A 13 -3.714 -8.677 -7.940 1.00 1.00 C ATOM 206 O MET A 13 -3.136 -8.165 -6.983 1.00 1.00 O ATOM 207 CB MET A 13 -3.653 -10.810 -9.240 1.00 1.00 C ATOM 208 CG MET A 13 -2.919 -11.633 -10.301 1.00 1.00 C ATOM 209 SD MET A 13 -3.801 -13.153 -10.614 1.00 1.00 S ATOM 210 CE MET A 13 -2.452 -14.318 -10.521 1.00 1.00 C ATOM 0 H MET A 13 -1.349 -10.740 -8.424 1.00 1.00 H new ATOM 0 HA MET A 13 -2.877 -8.905 -9.898 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.720 -11.381 -8.314 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.674 -10.614 -9.568 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.831 -11.058 -11.223 1.00 1.00 H new ATOM 0 HG3 MET A 13 -1.906 -11.854 -9.965 1.00 1.00 H new ATOM 0 HE1 MET A 13 -2.829 -15.326 -10.694 1.00 1.00 H new ATOM 0 HE2 MET A 13 -1.707 -14.074 -11.279 1.00 1.00 H new ATOM 0 HE3 MET A 13 -1.994 -14.267 -9.533 1.00 1.00 H new ATOM 220 N TYR A 14 -5.017 -8.586 -8.165 1.00 1.00 N ATOM 221 CA TYR A 14 -5.883 -7.848 -7.262 1.00 1.00 C ATOM 222 C TYR A 14 -5.853 -8.453 -5.857 1.00 1.00 C ATOM 223 O TYR A 14 -6.785 -9.149 -5.457 1.00 1.00 O ATOM 224 CB TYR A 14 -7.297 -7.981 -7.831 1.00 1.00 C ATOM 225 CG TYR A 14 -8.338 -7.113 -7.121 1.00 1.00 C ATOM 226 CD1 TYR A 14 -8.000 -6.436 -5.967 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.614 -7.005 -7.635 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.979 -5.619 -5.298 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.593 -6.188 -6.967 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.228 -5.535 -5.831 1.00 1.00 C ATOM 231 OH TYR A 14 -11.153 -4.763 -5.200 1.00 1.00 O ATOM 0 H TYR A 14 -5.494 -9.012 -8.960 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.560 -6.810 -7.183 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.278 -7.716 -8.888 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.606 -9.024 -7.769 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -7.001 -6.519 -5.565 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.878 -7.534 -8.539 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.728 -5.085 -4.394 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.595 -6.096 -7.359 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.999 -4.797 -5.694 1.00 1.00 H new ATOM 241 N ARG A 15 -4.772 -8.166 -5.147 1.00 1.00 N ATOM 242 CA ARG A 15 -4.608 -8.673 -3.795 1.00 1.00 C ATOM 243 C ARG A 15 -4.214 -7.539 -2.847 1.00 1.00 C ATOM 244 O ARG A 15 -4.228 -7.710 -1.629 1.00 1.00 O ATOM 245 CB ARG A 15 -3.539 -9.766 -3.743 1.00 1.00 C ATOM 246 CG ARG A 15 -4.135 -11.133 -4.084 1.00 1.00 C ATOM 247 CD ARG A 15 -4.623 -11.849 -2.823 1.00 1.00 C ATOM 248 NE ARG A 15 -5.057 -13.224 -3.158 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.247 -14.292 -3.145 1.00 1.00 C ATOM 250 NH1 ARG A 15 -2.993 -14.175 -2.688 1.00 1.00 N ATOM 251 NH2 ARG A 15 -4.691 -15.475 -3.590 1.00 1.00 N ATOM 0 H ARG A 15 -4.001 -7.589 -5.482 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.562 -9.098 -3.482 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.738 -9.530 -4.443 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.094 -9.797 -2.748 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -4.965 -11.008 -4.780 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.386 -11.745 -4.587 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.825 -11.881 -2.081 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.450 -11.296 -2.378 1.00 1.00 H new ATOM 0 HE ARG A 15 -6.034 -13.368 -3.415 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.655 -13.274 -2.350 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -2.376 -14.987 -2.678 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -5.645 -15.563 -3.939 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -4.075 -16.288 -3.580 1.00 1.00 H new ATOM 265 N TYR A 16 -3.873 -6.405 -3.441 1.00 1.00 N ATOM 266 CA TYR A 16 -3.476 -5.243 -2.665 1.00 1.00 C ATOM 267 C TYR A 16 -3.273 -4.024 -3.567 1.00 1.00 C ATOM 268 O TYR A 16 -2.892 -4.163 -4.728 1.00 1.00 O ATOM 269 CB TYR A 16 -2.142 -5.607 -2.012 1.00 1.00 C ATOM 270 CG TYR A 16 -0.916 -5.161 -2.811 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.560 -5.834 -3.962 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.165 -4.086 -2.381 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.594 -5.415 -4.714 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.989 -3.666 -3.133 1.00 1.00 C ATOM 275 CZ TYR A 16 1.311 -4.351 -4.263 1.00 1.00 C ATOM 276 OH TYR A 16 2.401 -3.955 -4.973 1.00 1.00 O ATOM 0 H TYR A 16 -3.864 -6.266 -4.451 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.244 -4.990 -1.934 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.100 -5.157 -1.020 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.100 -6.687 -1.874 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.147 -6.675 -4.299 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.443 -3.559 -1.480 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.884 -5.934 -5.616 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.585 -2.826 -2.807 1.00 1.00 H new ATOM 0 HH TYR A 16 2.815 -3.183 -4.534 1.00 1.00 H new ATOM 286 N PRO A 17 -3.544 -2.825 -2.983 1.00 1.00 N ATOM 287 CA PRO A 17 -3.395 -1.583 -3.722 1.00 1.00 C ATOM 288 C PRO A 17 -1.919 -1.212 -3.879 1.00 1.00 C ATOM 289 O PRO A 17 -1.318 -1.471 -4.920 1.00 1.00 O ATOM 290 CB PRO A 17 -4.184 -0.556 -2.926 1.00 1.00 C ATOM 291 CG PRO A 17 -4.357 -1.147 -1.537 1.00 1.00 C ATOM 292 CD PRO A 17 -3.997 -2.622 -1.610 1.00 1.00 C ATOM 0 HA PRO A 17 -3.772 -1.652 -4.742 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.654 0.395 -2.882 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.151 -0.361 -3.390 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.716 -0.633 -0.821 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.384 -1.021 -1.194 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.215 -2.875 -0.894 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.857 -3.251 -1.379 1.00 1.00 H new ATOM 300 N ASN A 18 -1.377 -0.613 -2.829 1.00 1.00 N ATOM 301 CA ASN A 18 0.017 -0.204 -2.837 1.00 1.00 C ATOM 302 C ASN A 18 0.414 0.268 -1.436 1.00 1.00 C ATOM 303 O ASN A 18 1.163 -0.413 -0.737 1.00 1.00 O ATOM 304 CB ASN A 18 0.245 0.956 -3.808 1.00 1.00 C ATOM 305 CG ASN A 18 -1.054 1.723 -4.062 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.748 2.139 -3.149 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.344 1.885 -5.350 1.00 1.00 N ATOM 0 H ASN A 18 -1.879 -0.401 -1.966 1.00 1.00 H new ATOM 0 HA ASN A 18 0.617 -1.059 -3.148 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.997 1.632 -3.402 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.636 0.574 -4.751 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.191 2.383 -5.623 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.719 1.511 -6.064 1.00 1.00 H new ATOM 314 N GLN A 19 -0.105 1.430 -1.069 1.00 1.00 N ATOM 315 CA GLN A 19 0.186 2.000 0.236 1.00 1.00 C ATOM 316 C GLN A 19 1.673 2.342 0.346 1.00 1.00 C ATOM 317 O GLN A 19 2.304 2.063 1.364 1.00 1.00 O ATOM 318 CB GLN A 19 -0.244 1.052 1.357 1.00 1.00 C ATOM 319 CG GLN A 19 -1.572 0.371 1.020 1.00 1.00 C ATOM 320 CD GLN A 19 -2.405 0.139 2.283 1.00 1.00 C ATOM 321 OE1 GLN A 19 -1.964 -0.856 3.047 1.00 1.00 O flip ATOM 322 NE2 GLN A 19 -3.383 0.820 2.546 1.00 1.00 N flip ATOM 0 H GLN A 19 -0.725 1.992 -1.652 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.387 2.921 0.345 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.526 0.297 1.515 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.342 1.607 2.290 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.133 0.988 0.318 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.381 -0.582 0.526 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -3.667 1.569 1.915 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -3.916 0.640 3.397 1.00 1.00 H new ATOM 331 N VAL A 20 2.190 2.941 -0.717 1.00 1.00 N ATOM 332 CA VAL A 20 3.591 3.324 -0.752 1.00 1.00 C ATOM 333 C VAL A 20 3.741 4.622 -1.547 1.00 1.00 C ATOM 334 O VAL A 20 3.897 4.593 -2.767 1.00 1.00 O ATOM 335 CB VAL A 20 4.433 2.177 -1.317 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.453 0.987 -0.355 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.929 1.757 -2.699 1.00 1.00 C ATOM 0 H VAL A 20 1.664 3.170 -1.560 1.00 1.00 H new ATOM 0 HA VAL A 20 3.960 3.515 0.256 1.00 1.00 H new ATOM 0 HB VAL A 20 5.457 2.535 -1.428 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.058 0.186 -0.780 1.00 1.00 H new ATOM 0 HG12 VAL A 20 4.880 1.297 0.599 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.436 0.629 -0.198 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.544 0.941 -3.078 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.893 1.426 -2.623 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.990 2.605 -3.382 1.00 1.00 H new ATOM 347 N TYR A 21 3.689 5.731 -0.823 1.00 1.00 N ATOM 348 CA TYR A 21 3.816 7.038 -1.446 1.00 1.00 C ATOM 349 C TYR A 21 3.595 8.155 -0.425 1.00 1.00 C ATOM 350 O TYR A 21 3.402 7.889 0.761 1.00 1.00 O ATOM 351 CB TYR A 21 2.717 7.108 -2.508 1.00 1.00 C ATOM 352 CG TYR A 21 1.469 6.293 -2.166 1.00 1.00 C ATOM 353 CD1 TYR A 21 0.954 6.322 -0.886 1.00 1.00 C ATOM 354 CD2 TYR A 21 0.856 5.528 -3.138 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.221 5.555 -0.564 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.319 4.761 -2.817 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.800 4.813 -1.546 1.00 1.00 C ATOM 358 OH TYR A 21 -1.910 4.088 -1.242 1.00 1.00 O ATOM 0 H TYR A 21 3.561 5.751 0.189 1.00 1.00 H new ATOM 0 HA TYR A 21 4.813 7.167 -1.868 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.430 8.150 -2.651 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.120 6.755 -3.457 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.433 6.921 -0.125 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.258 5.505 -4.140 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.633 5.568 0.434 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.807 4.158 -3.568 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.058 3.410 -1.934 1.00 1.00 H new ATOM 368 N TYR A 22 3.629 9.383 -0.922 1.00 1.00 N ATOM 369 CA TYR A 22 3.435 10.542 -0.068 1.00 1.00 C ATOM 370 C TYR A 22 2.016 11.097 -0.211 1.00 1.00 C ATOM 371 O TYR A 22 1.830 12.304 -0.361 1.00 1.00 O ATOM 372 CB TYR A 22 4.433 11.595 -0.552 1.00 1.00 C ATOM 373 CG TYR A 22 4.704 11.550 -2.057 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.673 11.760 -2.950 1.00 1.00 C ATOM 375 CD2 TYR A 22 5.980 11.301 -2.521 1.00 1.00 C ATOM 376 CE1 TYR A 22 3.928 11.717 -4.367 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.235 11.258 -3.938 1.00 1.00 C ATOM 378 CZ TYR A 22 5.196 11.469 -4.791 1.00 1.00 C ATOM 379 OH TYR A 22 5.437 11.429 -6.129 1.00 1.00 O ATOM 0 H TYR A 22 3.788 9.600 -1.906 1.00 1.00 H new ATOM 0 HA TYR A 22 3.583 10.276 0.979 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.057 12.584 -0.290 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.374 11.460 -0.019 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.675 11.957 -2.586 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.787 11.138 -1.822 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.130 11.878 -5.077 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.228 11.063 -4.315 1.00 1.00 H new ATOM 0 HH TYR A 22 6.387 11.243 -6.285 1.00 1.00 H new ATOM 389 N ARG A 23 1.052 10.190 -0.161 1.00 1.00 N ATOM 390 CA ARG A 23 -0.344 10.573 -0.284 1.00 1.00 C ATOM 391 C ARG A 23 -1.029 10.530 1.084 1.00 1.00 C ATOM 392 O ARG A 23 -1.849 11.391 1.399 1.00 1.00 O ATOM 393 CB ARG A 23 -1.087 9.647 -1.249 1.00 1.00 C ATOM 394 CG ARG A 23 -1.092 10.223 -2.666 1.00 1.00 C ATOM 395 CD ARG A 23 0.151 9.783 -3.441 1.00 1.00 C ATOM 396 NE ARG A 23 -0.097 8.481 -4.101 1.00 1.00 N ATOM 397 CZ ARG A 23 -0.461 8.346 -5.383 1.00 1.00 C ATOM 398 NH1 ARG A 23 -0.528 9.423 -6.177 1.00 1.00 N ATOM 399 NH2 ARG A 23 -0.759 7.134 -5.871 1.00 1.00 N ATOM 0 H ARG A 23 1.210 9.190 -0.037 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.375 11.589 -0.678 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.614 8.665 -1.253 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -2.112 9.505 -0.906 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.988 9.895 -3.193 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -1.130 11.311 -2.620 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.409 10.535 -4.187 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.001 9.701 -2.764 1.00 1.00 H new ATOM 0 HE ARG A 23 0.016 7.634 -3.545 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.302 10.346 -5.805 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -0.805 9.320 -7.153 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.709 6.314 -5.266 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.036 7.031 -6.847 1.00 1.00 H new ATOM 413 N PRO A 24 -0.657 9.491 1.879 1.00 1.00 N ATOM 414 CA PRO A 24 -1.227 9.324 3.206 1.00 1.00 C ATOM 415 C PRO A 24 -0.633 10.334 4.189 1.00 1.00 C ATOM 416 O PRO A 24 -0.815 10.209 5.399 1.00 1.00 O ATOM 417 CB PRO A 24 -0.928 7.882 3.583 1.00 1.00 C ATOM 418 CG PRO A 24 0.194 7.434 2.661 1.00 1.00 C ATOM 419 CD PRO A 24 0.311 8.452 1.539 1.00 1.00 C ATOM 0 HA PRO A 24 -2.300 9.514 3.230 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.628 7.806 4.628 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.810 7.255 3.458 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.133 7.362 3.210 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -0.016 6.444 2.257 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.321 8.857 1.476 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.086 8.003 0.572 1.00 1.00 H new ATOM 427 N VAL A 25 0.066 11.313 3.632 1.00 1.00 N ATOM 428 CA VAL A 25 0.688 12.344 4.445 1.00 1.00 C ATOM 429 C VAL A 25 -0.291 13.508 4.621 1.00 1.00 C ATOM 430 O VAL A 25 -0.127 14.330 5.521 1.00 1.00 O ATOM 431 CB VAL A 25 2.018 12.771 3.821 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.985 11.589 3.729 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.799 13.409 2.448 1.00 1.00 C ATOM 0 H VAL A 25 0.215 11.414 2.628 1.00 1.00 H new ATOM 0 HA VAL A 25 0.919 11.960 5.439 1.00 1.00 H new ATOM 0 HB VAL A 25 2.468 13.521 4.471 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.922 11.920 3.282 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.178 11.198 4.728 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.545 10.806 3.111 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.760 13.704 2.026 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.317 12.690 1.785 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.164 14.289 2.553 1.00 1.00 H new ATOM 443 N CYS A 26 -1.286 13.539 3.747 1.00 1.00 N ATOM 444 CA CYS A 26 -2.290 14.588 3.795 1.00 1.00 C ATOM 445 C CYS A 26 -3.138 14.384 5.052 1.00 1.00 C ATOM 446 O CYS A 26 -4.091 13.579 4.970 1.00 1.00 O ATOM 447 CB CYS A 26 -3.146 14.610 2.527 1.00 1.00 C ATOM 448 SG CYS A 26 -2.074 14.517 1.047 1.00 1.00 S ATOM 449 OXT CYS A 26 -2.815 15.039 6.067 1.00 1.00 O ATOM 0 H CYS A 26 -1.418 12.855 3.002 1.00 1.00 H new ATOM 0 HA CYS A 26 -1.801 15.561 3.841 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -3.843 13.772 2.534 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -3.743 15.521 2.497 1.00 1.00 H new ATOM 0 HG CYS A 26 -1.732 13.281 0.836 1.00 1.00 H new TER 455 CYS A 26