USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 182 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 CYS N :NH3+ 151:sc= 0.554 (180deg=0.159) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -177:sc= -1.95 (180deg=-2) USER MOD Single : A 7 SER OG : rot -77:sc= 1.28 USER MOD Single : A 12 MET CE :methyl -174:sc= -0.901 (180deg=-0.963) USER MOD Single : A 13 ASN : amide:sc= -0.0209 K(o=-0.021,f=-1.3) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0063) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= 1.22 (180deg=0.956) USER MOD Single : A 23 ASN : amide:sc= 0.21 X(o=0.21,f=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.552 2.072 -6.930 1.00 2.47 N ATOM 2 CA CYS A 1 3.915 3.145 -5.977 1.00 1.93 C ATOM 3 C CYS A 1 5.421 3.390 -6.010 1.00 1.58 C ATOM 4 O CYS A 1 6.197 2.491 -6.330 1.00 1.55 O ATOM 5 CB CYS A 1 3.470 2.754 -4.564 1.00 1.88 C ATOM 6 SG CYS A 1 1.744 2.162 -4.478 1.00 1.92 S ATOM 0 H1 CYS A 1 2.703 1.577 -6.589 1.00 2.47 H new ATOM 0 H2 CYS A 1 3.359 2.488 -7.864 1.00 2.47 H new ATOM 0 H3 CYS A 1 4.339 1.396 -7.008 1.00 2.47 H new ATOM 0 HA CYS A 1 3.408 4.066 -6.266 1.00 1.93 H new ATOM 0 HB2 CYS A 1 4.132 1.975 -4.186 1.00 1.88 H new ATOM 0 HB3 CYS A 1 3.583 3.615 -3.905 1.00 1.88 H new ATOM 13 N SER A 2 5.836 4.614 -5.702 1.00 1.47 N ATOM 14 CA SER A 2 7.252 4.958 -5.705 1.00 1.23 C ATOM 15 C SER A 2 7.934 4.435 -4.437 1.00 0.96 C ATOM 16 O SER A 2 7.794 5.010 -3.355 1.00 1.05 O ATOM 17 CB SER A 2 7.425 6.477 -5.828 1.00 1.47 C ATOM 18 OG SER A 2 8.790 6.838 -5.982 1.00 1.60 O ATOM 0 H SER A 2 5.214 5.382 -5.448 1.00 1.47 H new ATOM 0 HA SER A 2 7.726 4.485 -6.565 1.00 1.23 H new ATOM 0 HB2 SER A 2 6.854 6.841 -6.682 1.00 1.47 H new ATOM 0 HB3 SER A 2 7.018 6.963 -4.941 1.00 1.47 H new ATOM 0 HG SER A 2 8.864 7.812 -6.059 1.00 1.60 H new ATOM 24 N CYS A 3 8.649 3.326 -4.574 1.00 0.70 N ATOM 25 CA CYS A 3 9.341 2.716 -3.450 1.00 0.48 C ATOM 26 C CYS A 3 10.771 3.236 -3.371 1.00 0.65 C ATOM 27 O CYS A 3 11.655 2.757 -4.080 1.00 0.87 O ATOM 28 CB CYS A 3 9.344 1.194 -3.604 1.00 0.61 C ATOM 29 SG CYS A 3 7.860 0.532 -4.438 1.00 0.95 S ATOM 0 H CYS A 3 8.764 2.830 -5.458 1.00 0.70 H new ATOM 0 HA CYS A 3 8.820 2.978 -2.529 1.00 0.48 H new ATOM 0 HB2 CYS A 3 10.228 0.897 -4.168 1.00 0.61 H new ATOM 0 HB3 CYS A 3 9.428 0.739 -2.617 1.00 0.61 H new ATOM 34 N THR A 4 10.990 4.231 -2.524 1.00 0.95 N ATOM 35 CA THR A 4 12.302 4.837 -2.382 1.00 1.37 C ATOM 36 C THR A 4 13.059 4.209 -1.220 1.00 1.34 C ATOM 37 O THR A 4 12.665 4.363 -0.060 1.00 1.80 O ATOM 38 CB THR A 4 12.190 6.347 -2.145 1.00 1.87 C ATOM 39 OG1 THR A 4 11.207 6.909 -3.023 1.00 2.23 O ATOM 40 CG2 THR A 4 13.532 7.031 -2.371 1.00 1.90 C ATOM 0 H THR A 4 10.272 4.636 -1.923 1.00 0.95 H new ATOM 0 HA THR A 4 12.845 4.661 -3.311 1.00 1.37 H new ATOM 0 HB THR A 4 11.887 6.510 -1.111 1.00 1.87 H new ATOM 0 HG1 THR A 4 11.140 7.874 -2.864 1.00 2.23 H new ATOM 0 HG21 THR A 4 13.428 8.102 -2.197 1.00 1.90 H new ATOM 0 HG22 THR A 4 14.270 6.621 -1.681 1.00 1.90 H new ATOM 0 HG23 THR A 4 13.859 6.860 -3.396 1.00 1.90 H new ATOM 48 N ASP A 5 14.133 3.491 -1.546 1.00 1.13 N ATOM 49 CA ASP A 5 14.971 2.826 -0.542 1.00 1.23 C ATOM 50 C ASP A 5 14.132 1.840 0.254 1.00 1.01 C ATOM 51 O ASP A 5 14.263 1.723 1.473 1.00 1.21 O ATOM 52 CB ASP A 5 15.622 3.850 0.398 1.00 1.49 C ATOM 53 CG ASP A 5 16.479 4.859 -0.336 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.511 4.461 -0.916 1.00 2.06 O ATOM 55 OD2 ASP A 5 16.127 6.056 -0.336 1.00 2.82 O ATOM 0 H ASP A 5 14.448 3.353 -2.506 1.00 1.13 H new ATOM 0 HA ASP A 5 15.767 2.289 -1.057 1.00 1.23 H new ATOM 0 HB2 ASP A 5 14.843 4.375 0.951 1.00 1.49 H new ATOM 0 HB3 ASP A 5 16.234 3.325 1.131 1.00 1.49 H new ATOM 60 N MET A 6 13.283 1.119 -0.460 1.00 0.76 N ATOM 61 CA MET A 6 12.261 0.294 0.155 1.00 0.60 C ATOM 62 C MET A 6 11.918 -0.885 -0.748 1.00 0.63 C ATOM 63 O MET A 6 11.921 -0.752 -1.969 1.00 0.75 O ATOM 64 CB MET A 6 11.036 1.169 0.424 1.00 0.50 C ATOM 65 CG MET A 6 9.780 0.419 0.804 1.00 0.42 C ATOM 66 SD MET A 6 8.513 1.511 1.470 1.00 1.06 S ATOM 67 CE MET A 6 8.501 2.796 0.226 1.00 0.98 C ATOM 0 H MET A 6 13.284 1.090 -1.480 1.00 0.76 H new ATOM 0 HA MET A 6 12.621 -0.118 1.098 1.00 0.60 H new ATOM 0 HB2 MET A 6 11.278 1.869 1.224 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.830 1.762 -0.467 1.00 0.50 H new ATOM 0 HG2 MET A 6 9.388 -0.098 -0.072 1.00 0.42 H new ATOM 0 HG3 MET A 6 10.024 -0.345 1.542 1.00 0.42 H new ATOM 0 HE1 MET A 6 7.803 3.580 0.520 1.00 0.98 H new ATOM 0 HE2 MET A 6 9.501 3.218 0.129 1.00 0.98 H new ATOM 0 HE3 MET A 6 8.191 2.374 -0.730 1.00 0.98 H new ATOM 77 N SER A 7 11.627 -2.032 -0.148 1.00 0.69 N ATOM 78 CA SER A 7 11.400 -3.246 -0.895 1.00 0.85 C ATOM 79 C SER A 7 9.930 -3.383 -1.266 1.00 0.85 C ATOM 80 O SER A 7 9.131 -2.467 -1.052 1.00 1.44 O ATOM 81 CB SER A 7 11.869 -4.449 -0.069 1.00 1.10 C ATOM 82 OG SER A 7 11.206 -4.503 1.183 1.00 1.67 O ATOM 0 H SER A 7 11.544 -2.139 0.863 1.00 0.69 H new ATOM 0 HA SER A 7 11.973 -3.208 -1.822 1.00 0.85 H new ATOM 0 HB2 SER A 7 11.681 -5.369 -0.623 1.00 1.10 H new ATOM 0 HB3 SER A 7 12.946 -4.387 0.089 1.00 1.10 H new ATOM 0 HG SER A 7 11.600 -3.843 1.791 1.00 1.67 H new ATOM 88 N ASP A 8 9.587 -4.540 -1.794 1.00 0.60 N ATOM 89 CA ASP A 8 8.245 -4.794 -2.319 1.00 0.55 C ATOM 90 C ASP A 8 7.207 -4.810 -1.209 1.00 0.60 C ATOM 91 O ASP A 8 6.224 -4.070 -1.261 1.00 0.62 O ATOM 92 CB ASP A 8 8.190 -6.122 -3.078 1.00 0.76 C ATOM 93 CG ASP A 8 8.933 -6.081 -4.397 1.00 1.29 C ATOM 94 OD1 ASP A 8 8.318 -5.720 -5.424 1.00 1.84 O ATOM 95 OD2 ASP A 8 10.139 -6.402 -4.417 1.00 1.94 O ATOM 0 H ASP A 8 10.222 -5.334 -1.875 1.00 0.60 H new ATOM 0 HA ASP A 8 8.016 -3.979 -3.005 1.00 0.55 H new ATOM 0 HB2 ASP A 8 8.613 -6.909 -2.453 1.00 0.76 H new ATOM 0 HB3 ASP A 8 7.149 -6.386 -3.262 1.00 0.76 H new ATOM 100 N LEU A 9 7.433 -5.645 -0.198 1.00 0.76 N ATOM 101 CA LEU A 9 6.486 -5.793 0.899 1.00 0.92 C ATOM 102 C LEU A 9 6.288 -4.461 1.600 1.00 0.88 C ATOM 103 O LEU A 9 5.159 -4.037 1.840 1.00 0.95 O ATOM 104 CB LEU A 9 6.972 -6.846 1.901 1.00 1.14 C ATOM 105 CG LEU A 9 6.027 -7.107 3.079 1.00 1.35 C ATOM 106 CD1 LEU A 9 4.706 -7.684 2.590 1.00 1.44 C ATOM 107 CD2 LEU A 9 6.675 -8.041 4.091 1.00 1.55 C ATOM 0 H LEU A 9 8.265 -6.229 -0.117 1.00 0.76 H new ATOM 0 HA LEU A 9 5.533 -6.125 0.486 1.00 0.92 H new ATOM 0 HB2 LEU A 9 7.133 -7.784 1.370 1.00 1.14 H new ATOM 0 HB3 LEU A 9 7.939 -6.532 2.294 1.00 1.14 H new ATOM 0 HG LEU A 9 5.825 -6.155 3.571 1.00 1.35 H new ATOM 0 HD11 LEU A 9 4.049 -7.862 3.442 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.232 -6.979 1.907 1.00 1.44 H new ATOM 0 HD13 LEU A 9 4.890 -8.625 2.071 1.00 1.44 H new ATOM 0 HD21 LEU A 9 5.988 -8.213 4.919 1.00 1.55 H new ATOM 0 HD22 LEU A 9 6.910 -8.991 3.611 1.00 1.55 H new ATOM 0 HD23 LEU A 9 7.592 -7.589 4.469 1.00 1.55 H new ATOM 119 N GLU A 10 7.398 -3.794 1.891 1.00 0.80 N ATOM 120 CA GLU A 10 7.385 -2.501 2.524 1.00 0.76 C ATOM 121 C GLU A 10 6.586 -1.495 1.704 1.00 0.66 C ATOM 122 O GLU A 10 5.792 -0.726 2.245 1.00 0.73 O ATOM 123 CB GLU A 10 8.817 -2.028 2.652 1.00 0.75 C ATOM 124 CG GLU A 10 9.653 -2.812 3.639 1.00 0.98 C ATOM 125 CD GLU A 10 11.065 -2.277 3.727 1.00 1.70 C ATOM 126 OE1 GLU A 10 11.879 -2.601 2.838 1.00 2.65 O ATOM 127 OE2 GLU A 10 11.359 -1.517 4.671 1.00 1.71 O ATOM 0 H GLU A 10 8.334 -4.146 1.689 1.00 0.80 H new ATOM 0 HA GLU A 10 6.913 -2.583 3.503 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.292 -2.079 1.672 1.00 0.75 H new ATOM 0 HB3 GLU A 10 8.814 -0.980 2.950 1.00 0.75 H new ATOM 0 HG2 GLU A 10 9.187 -2.772 4.623 1.00 0.98 H new ATOM 0 HG3 GLU A 10 9.679 -3.860 3.342 1.00 0.98 H new ATOM 134 N CYS A 11 6.806 -1.515 0.394 1.00 0.55 N ATOM 135 CA CYS A 11 6.152 -0.587 -0.520 1.00 0.51 C ATOM 136 C CYS A 11 4.649 -0.841 -0.562 1.00 0.68 C ATOM 137 O CYS A 11 3.845 0.094 -0.560 1.00 0.77 O ATOM 138 CB CYS A 11 6.755 -0.726 -1.920 1.00 0.44 C ATOM 139 SG CYS A 11 6.393 0.662 -3.043 1.00 0.55 S ATOM 0 H CYS A 11 7.439 -2.172 -0.062 1.00 0.55 H new ATOM 0 HA CYS A 11 6.315 0.430 -0.162 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.836 -0.828 -1.827 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.385 -1.647 -2.371 1.00 0.44 H new ATOM 144 N MET A 12 4.271 -2.111 -0.587 1.00 0.78 N ATOM 145 CA MET A 12 2.866 -2.477 -0.580 1.00 0.98 C ATOM 146 C MET A 12 2.235 -2.092 0.743 1.00 1.07 C ATOM 147 O MET A 12 1.085 -1.671 0.782 1.00 1.23 O ATOM 148 CB MET A 12 2.684 -3.972 -0.842 1.00 1.11 C ATOM 149 CG MET A 12 3.154 -4.405 -2.220 1.00 1.09 C ATOM 150 SD MET A 12 2.776 -6.133 -2.579 1.00 1.28 S ATOM 151 CE MET A 12 3.738 -6.963 -1.316 1.00 1.27 C ATOM 0 H MET A 12 4.916 -2.901 -0.612 1.00 0.78 H new ATOM 0 HA MET A 12 2.368 -1.933 -1.383 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.232 -4.535 -0.086 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.630 -4.227 -0.729 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.686 -3.772 -2.974 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.230 -4.250 -2.297 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.693 -8.041 -1.474 1.00 1.27 H new ATOM 0 HE2 MET A 12 4.775 -6.631 -1.372 1.00 1.27 H new ATOM 0 HE3 MET A 12 3.333 -6.723 -0.333 1.00 1.27 H new ATOM 161 N ASN A 13 2.996 -2.220 1.824 1.00 0.99 N ATOM 162 CA ASN A 13 2.520 -1.824 3.142 1.00 1.06 C ATOM 163 C ASN A 13 2.169 -0.345 3.171 1.00 1.03 C ATOM 164 O ASN A 13 1.009 0.015 3.333 1.00 1.18 O ATOM 165 CB ASN A 13 3.554 -2.131 4.233 1.00 1.05 C ATOM 166 CG ASN A 13 3.679 -3.612 4.538 1.00 1.18 C ATOM 167 OD1 ASN A 13 2.738 -4.381 4.352 1.00 1.35 O ATOM 168 ND2 ASN A 13 4.840 -4.021 5.030 1.00 1.27 N ATOM 0 H ASN A 13 3.945 -2.595 1.813 1.00 0.99 H new ATOM 0 HA ASN A 13 1.622 -2.408 3.346 1.00 1.06 H new ATOM 0 HB2 ASN A 13 4.526 -1.747 3.922 1.00 1.05 H new ATOM 0 HB3 ASN A 13 3.279 -1.601 5.145 1.00 1.05 H new ATOM 0 HD21 ASN A 13 4.975 -5.004 5.268 1.00 1.27 H new ATOM 0 HD22 ASN A 13 5.598 -3.353 5.170 1.00 1.27 H new ATOM 175 N PHE A 14 3.165 0.515 2.973 1.00 0.87 N ATOM 176 CA PHE A 14 2.973 1.954 3.146 1.00 0.88 C ATOM 177 C PHE A 14 1.956 2.509 2.150 1.00 0.96 C ATOM 178 O PHE A 14 1.255 3.474 2.444 1.00 1.07 O ATOM 179 CB PHE A 14 4.314 2.707 3.036 1.00 0.76 C ATOM 180 CG PHE A 14 4.574 3.346 1.695 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.004 2.579 0.620 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.389 4.704 1.506 1.00 0.82 C ATOM 183 CE1 PHE A 14 5.245 3.159 -0.612 1.00 0.93 C ATOM 184 CE2 PHE A 14 4.631 5.289 0.278 1.00 0.92 C ATOM 185 CZ PHE A 14 5.047 4.532 -0.780 1.00 0.94 C ATOM 0 H PHE A 14 4.108 0.244 2.694 1.00 0.87 H new ATOM 0 HA PHE A 14 2.574 2.112 4.148 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.344 3.481 3.803 1.00 0.76 H new ATOM 0 HB3 PHE A 14 5.124 2.011 3.254 1.00 0.76 H new ATOM 0 HD1 PHE A 14 5.152 1.517 0.748 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.051 5.315 2.330 1.00 0.82 H new ATOM 0 HE1 PHE A 14 5.584 2.554 -1.440 1.00 0.93 H new ATOM 0 HE2 PHE A 14 4.490 6.353 0.154 1.00 0.92 H new ATOM 0 HZ PHE A 14 5.222 4.992 -1.741 1.00 0.94 H new ATOM 195 N CYS A 15 1.859 1.886 0.985 1.00 0.97 N ATOM 196 CA CYS A 15 1.000 2.400 -0.070 1.00 1.10 C ATOM 197 C CYS A 15 -0.433 1.873 0.071 1.00 1.28 C ATOM 198 O CYS A 15 -1.390 2.540 -0.315 1.00 1.46 O ATOM 199 CB CYS A 15 1.581 2.030 -1.439 1.00 1.03 C ATOM 200 SG CYS A 15 0.964 3.047 -2.824 1.00 1.21 S ATOM 0 H CYS A 15 2.361 1.030 0.748 1.00 0.97 H new ATOM 0 HA CYS A 15 0.959 3.486 0.018 1.00 1.10 H new ATOM 0 HB2 CYS A 15 2.666 2.119 -1.395 1.00 1.03 H new ATOM 0 HB3 CYS A 15 1.355 0.984 -1.645 1.00 1.03 H new ATOM 205 N HIS A 16 -0.587 0.686 0.645 1.00 1.30 N ATOM 206 CA HIS A 16 -1.907 0.066 0.773 1.00 1.50 C ATOM 207 C HIS A 16 -2.466 0.194 2.188 1.00 1.52 C ATOM 208 O HIS A 16 -3.613 -0.170 2.435 1.00 1.95 O ATOM 209 CB HIS A 16 -1.846 -1.418 0.391 1.00 1.62 C ATOM 210 CG HIS A 16 -1.936 -1.692 -1.085 1.00 1.96 C ATOM 211 ND1 HIS A 16 -2.613 -2.776 -1.594 1.00 2.72 N ATOM 212 CD2 HIS A 16 -1.436 -1.027 -2.157 1.00 2.07 C ATOM 213 CE1 HIS A 16 -2.529 -2.770 -2.911 1.00 3.13 C ATOM 214 NE2 HIS A 16 -1.824 -1.721 -3.278 1.00 2.81 N ATOM 0 H HIS A 16 0.179 0.133 1.029 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.571 0.597 0.092 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -0.914 -1.838 0.768 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -2.659 -1.942 0.894 1.00 1.62 H new ATOM 0 HD2 HIS A 16 -0.845 -0.123 -2.134 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -2.965 -3.502 -3.575 1.00 3.13 H new ATOM 0 HE2 HIS A 16 -1.601 -1.464 -4.240 1.00 2.81 H new ATOM 223 N LYS A 17 -1.671 0.730 3.108 1.00 1.18 N ATOM 224 CA LYS A 17 -2.037 0.734 4.532 1.00 1.27 C ATOM 225 C LYS A 17 -3.174 1.679 4.861 1.00 0.84 C ATOM 226 O LYS A 17 -3.693 1.666 5.979 1.00 1.14 O ATOM 227 CB LYS A 17 -0.826 1.056 5.412 1.00 2.11 C ATOM 228 CG LYS A 17 -0.290 2.460 5.214 1.00 1.97 C ATOM 229 CD LYS A 17 0.931 2.724 6.080 1.00 2.57 C ATOM 230 CE LYS A 17 1.448 4.140 5.888 1.00 2.79 C ATOM 231 NZ LYS A 17 0.466 5.160 6.347 1.00 2.64 N ATOM 0 H LYS A 17 -0.773 1.167 2.901 1.00 1.18 H new ATOM 0 HA LYS A 17 -2.388 -0.275 4.746 1.00 1.27 H new ATOM 0 HB2 LYS A 17 -1.102 0.925 6.458 1.00 2.11 H new ATOM 0 HB3 LYS A 17 -0.032 0.340 5.200 1.00 2.11 H new ATOM 0 HG2 LYS A 17 -0.031 2.606 4.165 1.00 1.97 H new ATOM 0 HG3 LYS A 17 -1.069 3.184 5.453 1.00 1.97 H new ATOM 0 HD2 LYS A 17 0.677 2.566 7.128 1.00 2.57 H new ATOM 0 HD3 LYS A 17 1.717 2.011 5.832 1.00 2.57 H new ATOM 0 HE2 LYS A 17 2.381 4.263 6.437 1.00 2.79 H new ATOM 0 HE3 LYS A 17 1.674 4.303 4.834 1.00 2.79 H new ATOM 0 HZ1 LYS A 17 0.936 6.085 6.423 1.00 2.64 H new ATOM 0 HZ2 LYS A 17 -0.315 5.223 5.663 1.00 2.64 H new ATOM 0 HZ3 LYS A 17 0.090 4.886 7.277 1.00 2.64 H new ATOM 245 N ASP A 18 -3.573 2.471 3.899 1.00 1.10 N ATOM 246 CA ASP A 18 -4.659 3.415 4.114 1.00 1.96 C ATOM 247 C ASP A 18 -5.596 3.459 2.929 1.00 2.03 C ATOM 248 O ASP A 18 -6.659 4.075 2.990 1.00 2.94 O ATOM 249 CB ASP A 18 -4.133 4.824 4.364 1.00 2.80 C ATOM 250 CG ASP A 18 -3.156 4.931 5.516 1.00 3.11 C ATOM 251 OD1 ASP A 18 -3.596 4.929 6.684 1.00 3.15 O ATOM 252 OD2 ASP A 18 -1.938 5.052 5.259 1.00 3.55 O ATOM 0 H ASP A 18 -3.170 2.488 2.962 1.00 1.10 H new ATOM 0 HA ASP A 18 -5.199 3.066 4.994 1.00 1.96 H new ATOM 0 HB2 ASP A 18 -3.647 5.184 3.457 1.00 2.80 H new ATOM 0 HB3 ASP A 18 -4.978 5.485 4.557 1.00 2.80 H new ATOM 257 N VAL A 19 -5.205 2.780 1.868 1.00 1.43 N ATOM 258 CA VAL A 19 -5.906 2.869 0.598 1.00 1.88 C ATOM 259 C VAL A 19 -6.057 4.337 0.189 1.00 2.46 C ATOM 260 O VAL A 19 -7.155 4.869 0.040 1.00 2.76 O ATOM 261 CB VAL A 19 -7.279 2.159 0.658 1.00 2.19 C ATOM 262 CG1 VAL A 19 -8.005 2.227 -0.674 1.00 2.79 C ATOM 263 CG2 VAL A 19 -7.098 0.712 1.080 1.00 2.25 C ATOM 0 H VAL A 19 -4.399 2.155 1.859 1.00 1.43 H new ATOM 0 HA VAL A 19 -5.315 2.355 -0.160 1.00 1.88 H new ATOM 0 HB VAL A 19 -7.890 2.679 1.396 1.00 2.19 H new ATOM 0 HG11 VAL A 19 -8.965 1.717 -0.592 1.00 2.79 H new ATOM 0 HG12 VAL A 19 -8.170 3.270 -0.946 1.00 2.79 H new ATOM 0 HG13 VAL A 19 -7.402 1.743 -1.442 1.00 2.79 H new ATOM 0 HG21 VAL A 19 -8.070 0.220 1.119 1.00 2.25 H new ATOM 0 HG22 VAL A 19 -6.461 0.200 0.359 1.00 2.25 H new ATOM 0 HG23 VAL A 19 -6.633 0.676 2.065 1.00 2.25 H new ATOM 273 N ILE A 20 -4.919 4.995 0.045 1.00 2.97 N ATOM 274 CA ILE A 20 -4.884 6.378 -0.414 1.00 3.74 C ATOM 275 C ILE A 20 -5.251 6.427 -1.895 1.00 4.23 C ATOM 276 O ILE A 20 -5.646 7.461 -2.430 1.00 4.90 O ATOM 277 CB ILE A 20 -3.495 7.012 -0.178 1.00 4.40 C ATOM 278 CG1 ILE A 20 -3.527 8.514 -0.470 1.00 4.89 C ATOM 279 CG2 ILE A 20 -2.438 6.327 -1.025 1.00 5.04 C ATOM 280 CD1 ILE A 20 -4.484 9.283 0.416 1.00 4.52 C ATOM 0 H ILE A 20 -4.002 4.594 0.240 1.00 2.97 H new ATOM 0 HA ILE A 20 -5.608 6.956 0.160 1.00 3.74 H new ATOM 0 HB ILE A 20 -3.235 6.873 0.871 1.00 4.40 H new ATOM 0 HG12 ILE A 20 -2.524 8.921 -0.346 1.00 4.89 H new ATOM 0 HG13 ILE A 20 -3.807 8.667 -1.512 1.00 4.89 H new ATOM 0 HG21 ILE A 20 -1.469 6.790 -0.842 1.00 5.04 H new ATOM 0 HG22 ILE A 20 -2.390 5.270 -0.763 1.00 5.04 H new ATOM 0 HG23 ILE A 20 -2.695 6.428 -2.079 1.00 5.04 H new ATOM 0 HD11 ILE A 20 -4.454 10.340 0.153 1.00 4.52 H new ATOM 0 HD12 ILE A 20 -5.496 8.903 0.275 1.00 4.52 H new ATOM 0 HD13 ILE A 20 -4.192 9.161 1.459 1.00 4.52 H new ATOM 292 N TRP A 21 -5.165 5.266 -2.525 1.00 4.01 N ATOM 293 CA TRP A 21 -5.470 5.106 -3.937 1.00 4.67 C ATOM 294 C TRP A 21 -6.943 4.807 -4.148 1.00 4.79 C ATOM 295 O TRP A 21 -7.338 4.255 -5.175 1.00 5.23 O ATOM 296 CB TRP A 21 -4.616 3.978 -4.510 1.00 4.71 C ATOM 297 CG TRP A 21 -4.459 2.817 -3.568 1.00 3.93 C ATOM 298 CD1 TRP A 21 -3.454 2.642 -2.666 1.00 3.66 C ATOM 299 CD2 TRP A 21 -5.326 1.679 -3.423 1.00 3.59 C ATOM 300 NE1 TRP A 21 -3.637 1.480 -1.968 1.00 3.10 N ATOM 301 CE2 TRP A 21 -4.773 0.864 -2.416 1.00 3.02 C ATOM 302 CE3 TRP A 21 -6.510 1.265 -4.042 1.00 4.01 C ATOM 303 CZ2 TRP A 21 -5.364 -0.332 -2.017 1.00 2.87 C ATOM 304 CZ3 TRP A 21 -7.093 0.076 -3.646 1.00 3.92 C ATOM 305 CH2 TRP A 21 -6.520 -0.711 -2.642 1.00 3.36 C ATOM 0 H TRP A 21 -4.879 4.401 -2.066 1.00 4.01 H new ATOM 0 HA TRP A 21 -5.243 6.039 -4.453 1.00 4.67 H new ATOM 0 HB2 TRP A 21 -5.066 3.626 -5.438 1.00 4.71 H new ATOM 0 HB3 TRP A 21 -3.630 4.369 -4.762 1.00 4.71 H new ATOM 0 HD1 TRP A 21 -2.629 3.324 -2.522 1.00 3.66 H new ATOM 0 HE1 TRP A 21 -3.025 1.129 -1.232 1.00 3.10 H new ATOM 0 HE3 TRP A 21 -6.962 1.865 -4.818 1.00 4.01 H new ATOM 0 HZ2 TRP A 21 -4.924 -0.940 -1.240 1.00 2.87 H new ATOM 0 HZ3 TRP A 21 -8.007 -0.251 -4.120 1.00 3.92 H new ATOM 0 HH2 TRP A 21 -6.999 -1.635 -2.355 1.00 3.36 H new ATOM 316 N VAL A 22 -7.738 5.206 -3.177 1.00 4.62 N ATOM 317 CA VAL A 22 -9.171 4.970 -3.194 1.00 5.06 C ATOM 318 C VAL A 22 -9.830 5.653 -4.398 1.00 5.88 C ATOM 319 O VAL A 22 -10.115 6.853 -4.392 1.00 6.48 O ATOM 320 CB VAL A 22 -9.822 5.439 -1.872 1.00 4.81 C ATOM 321 CG1 VAL A 22 -9.407 6.866 -1.549 1.00 4.88 C ATOM 322 CG2 VAL A 22 -11.340 5.313 -1.933 1.00 5.27 C ATOM 0 H VAL A 22 -7.410 5.705 -2.350 1.00 4.62 H new ATOM 0 HA VAL A 22 -9.331 3.896 -3.290 1.00 5.06 H new ATOM 0 HB VAL A 22 -9.468 4.791 -1.071 1.00 4.81 H new ATOM 0 HG11 VAL A 22 -9.875 7.179 -0.615 1.00 4.88 H new ATOM 0 HG12 VAL A 22 -8.323 6.915 -1.446 1.00 4.88 H new ATOM 0 HG13 VAL A 22 -9.725 7.529 -2.354 1.00 4.88 H new ATOM 0 HG21 VAL A 22 -11.771 5.650 -0.990 1.00 5.27 H new ATOM 0 HG22 VAL A 22 -11.724 5.927 -2.747 1.00 5.27 H new ATOM 0 HG23 VAL A 22 -11.612 4.272 -2.105 1.00 5.27 H new ATOM 332 N ASN A 23 -10.015 4.882 -5.453 1.00 6.10 N ATOM 333 CA ASN A 23 -10.705 5.352 -6.639 1.00 6.97 C ATOM 334 C ASN A 23 -11.743 4.331 -7.058 1.00 7.62 C ATOM 335 O ASN A 23 -11.419 3.280 -7.616 1.00 8.02 O ATOM 336 CB ASN A 23 -9.726 5.630 -7.780 1.00 7.15 C ATOM 337 CG ASN A 23 -8.891 6.873 -7.536 1.00 7.97 C ATOM 338 OD1 ASN A 23 -9.306 7.983 -7.865 1.00 8.46 O ATOM 339 ND2 ASN A 23 -7.712 6.699 -6.960 1.00 8.36 N ATOM 0 H ASN A 23 -9.693 3.916 -5.512 1.00 6.10 H new ATOM 0 HA ASN A 23 -11.202 6.293 -6.403 1.00 6.97 H new ATOM 0 HB2 ASN A 23 -9.066 4.772 -7.906 1.00 7.15 H new ATOM 0 HB3 ASN A 23 -10.281 5.745 -8.711 1.00 7.15 H new ATOM 0 HD21 ASN A 23 -7.112 7.502 -6.774 1.00 8.36 H new ATOM 0 HD22 ASN A 23 -7.404 5.762 -6.702 1.00 8.36 H new ATOM 346 N ARG A 24 -12.990 4.646 -6.756 1.00 7.98 N ATOM 347 CA ARG A 24 -14.102 3.726 -6.946 1.00 8.80 C ATOM 348 C ARG A 24 -15.413 4.480 -6.799 1.00 9.37 C ATOM 349 O ARG A 24 -16.388 4.197 -7.492 1.00 9.72 O ATOM 350 CB ARG A 24 -14.013 2.552 -5.948 1.00 9.03 C ATOM 351 CG ARG A 24 -13.548 2.942 -4.543 1.00 9.01 C ATOM 352 CD ARG A 24 -14.681 3.468 -3.673 1.00 9.62 C ATOM 353 NE ARG A 24 -15.600 2.409 -3.277 1.00 10.09 N ATOM 354 CZ ARG A 24 -16.830 2.620 -2.806 1.00 10.84 C ATOM 355 NH1 ARG A 24 -17.321 3.854 -2.721 1.00 11.19 N ATOM 356 NH2 ARG A 24 -17.568 1.587 -2.425 1.00 11.42 N ATOM 0 H ARG A 24 -13.263 5.550 -6.371 1.00 7.98 H new ATOM 0 HA ARG A 24 -14.055 3.304 -7.950 1.00 8.80 H new ATOM 0 HB2 ARG A 24 -14.993 2.081 -5.874 1.00 9.03 H new ATOM 0 HB3 ARG A 24 -13.329 1.804 -6.348 1.00 9.03 H new ATOM 0 HG2 ARG A 24 -13.098 2.075 -4.060 1.00 9.01 H new ATOM 0 HG3 ARG A 24 -12.771 3.703 -4.620 1.00 9.01 H new ATOM 0 HD2 ARG A 24 -14.266 3.940 -2.782 1.00 9.62 H new ATOM 0 HD3 ARG A 24 -15.228 4.239 -4.216 1.00 9.62 H new ATOM 0 HE ARG A 24 -15.282 1.444 -3.366 1.00 10.09 H new ATOM 0 HH11 ARG A 24 -16.756 4.649 -3.018 1.00 11.19 H new ATOM 0 HH12 ARG A 24 -18.263 4.004 -2.359 1.00 11.19 H new ATOM 0 HH21 ARG A 24 -17.194 0.640 -2.493 1.00 11.42 H new ATOM 0 HH22 ARG A 24 -18.510 1.739 -2.064 1.00 11.42 H new ATOM 370 N ASN A 25 -15.392 5.448 -5.889 1.00 9.67 N ATOM 371 CA ASN A 25 -16.502 6.362 -5.635 1.00 10.46 C ATOM 372 C ASN A 25 -16.236 7.069 -4.319 1.00 10.97 C ATOM 373 O ASN A 25 -16.460 6.446 -3.262 1.00 11.33 O ATOM 374 CB ASN A 25 -17.861 5.650 -5.567 1.00 10.96 C ATOM 375 CG ASN A 25 -19.012 6.637 -5.502 1.00 11.63 C ATOM 376 OD1 ASN A 25 -19.463 7.021 -4.424 1.00 11.89 O ATOM 377 ND2 ASN A 25 -19.494 7.053 -6.663 1.00 12.10 N ATOM 378 OXT ASN A 25 -15.758 8.221 -4.343 1.00 11.20 O ATOM 0 H ASN A 25 -14.583 5.624 -5.293 1.00 9.67 H new ATOM 0 HA ASN A 25 -16.559 7.065 -6.466 1.00 10.46 H new ATOM 0 HB2 ASN A 25 -17.980 5.010 -6.441 1.00 10.96 H new ATOM 0 HB3 ASN A 25 -17.888 5.002 -4.691 1.00 10.96 H new ATOM 0 HD21 ASN A 25 -20.268 7.717 -6.685 1.00 12.10 H new ATOM 0 HD22 ASN A 25 -19.091 6.710 -7.535 1.00 12.10 H new TER 385 ASN A 25