USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 ALA N :NH3+ -123:sc= 0.0765 (180deg=-0.127) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 7 SER OG : rot -112:sc= 0.879 USER MOD Single : A 8 GLN : amide:sc= -0.0523 X(o=-0.052,f=0) USER MOD Single : A 15 SER OG : rot 4:sc= 0.237 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.296 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= -0.798 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.299 8.077 0.167 1.00 0.00 N ATOM 2 CA ALA A 1 -5.898 8.088 -0.325 1.00 0.00 C ATOM 3 C ALA A 1 -4.950 8.639 0.735 1.00 0.00 C ATOM 4 O ALA A 1 -4.841 9.852 0.915 1.00 0.00 O ATOM 5 CB ALA A 1 -5.794 8.907 -1.603 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.678 7.110 0.113 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.323 8.403 1.154 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.878 8.710 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.606 7.060 -0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.762 8.906 -1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.436 8.471 -2.368 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.110 9.931 -1.405 1.00 0.00 H new ATOM 11 N ILE A 2 -4.265 7.739 1.434 1.00 0.00 N ATOM 12 CA ILE A 2 -3.325 8.133 2.477 1.00 0.00 C ATOM 13 C ILE A 2 -1.903 7.713 2.119 1.00 0.00 C ATOM 14 O ILE A 2 -1.695 6.886 1.231 1.00 0.00 O ATOM 15 CB ILE A 2 -3.701 7.524 3.845 1.00 0.00 C ATOM 16 CG1 ILE A 2 -4.673 6.354 3.667 1.00 0.00 C ATOM 17 CG2 ILE A 2 -4.307 8.588 4.748 1.00 0.00 C ATOM 18 CD1 ILE A 2 -4.694 5.400 4.842 1.00 0.00 C ATOM 0 H ILE A 2 -4.344 6.731 1.297 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.376 9.219 2.551 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.793 7.145 4.315 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.677 6.747 3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.403 5.802 2.766 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.567 8.144 5.709 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.584 9.389 4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.204 8.994 4.281 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.404 4.597 4.646 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.699 4.978 4.986 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.993 5.938 5.742 1.00 0.00 H new ATOM 30 N GLN A 3 -0.927 8.292 2.812 1.00 0.00 N ATOM 31 CA GLN A 3 0.476 7.981 2.563 1.00 0.00 C ATOM 32 C GLN A 3 0.948 6.829 3.445 1.00 0.00 C ATOM 33 O GLN A 3 0.166 6.248 4.198 1.00 0.00 O ATOM 34 CB GLN A 3 1.345 9.216 2.811 1.00 0.00 C ATOM 35 CG GLN A 3 1.593 10.045 1.561 1.00 0.00 C ATOM 36 CD GLN A 3 1.134 11.481 1.713 1.00 0.00 C ATOM 37 OE1 GLN A 3 0.007 11.744 2.134 1.00 0.00 O ATOM 38 NE2 GLN A 3 2.007 12.421 1.369 1.00 0.00 N ATOM 0 H GLN A 3 -1.082 8.979 3.550 1.00 0.00 H new ATOM 0 HA GLN A 3 0.573 7.678 1.521 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.866 9.842 3.563 1.00 0.00 H new ATOM 0 HB3 GLN A 3 2.303 8.899 3.223 1.00 0.00 H new ATOM 0 HG2 GLN A 3 2.657 10.031 1.325 1.00 0.00 H new ATOM 0 HG3 GLN A 3 1.074 9.589 0.718 1.00 0.00 H new ATOM 0 HE21 GLN A 3 2.930 12.158 1.025 1.00 0.00 H new ATOM 0 HE22 GLN A 3 1.754 13.406 1.449 1.00 0.00 H new ATOM 47 N CYS A 4 2.234 6.508 3.345 1.00 0.00 N ATOM 48 CA CYS A 4 2.822 5.428 4.131 1.00 0.00 C ATOM 49 C CYS A 4 4.347 5.517 4.113 1.00 0.00 C ATOM 50 O CYS A 4 4.966 5.443 3.051 1.00 0.00 O ATOM 51 CB CYS A 4 2.372 4.068 3.592 1.00 0.00 C ATOM 52 SG CYS A 4 1.786 4.103 1.867 1.00 0.00 S ATOM 0 H CYS A 4 2.891 6.982 2.725 1.00 0.00 H new ATOM 0 HA CYS A 4 2.478 5.531 5.160 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.203 3.367 3.667 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.574 3.684 4.227 1.00 0.00 H new ATOM 57 N PRO A 5 4.977 5.682 5.293 1.00 0.00 N ATOM 58 CA PRO A 5 6.438 5.787 5.403 1.00 0.00 C ATOM 59 C PRO A 5 7.158 4.588 4.796 1.00 0.00 C ATOM 60 O PRO A 5 6.537 3.573 4.478 1.00 0.00 O ATOM 61 CB PRO A 5 6.683 5.846 6.914 1.00 0.00 C ATOM 62 CG PRO A 5 5.401 6.337 7.491 1.00 0.00 C ATOM 63 CD PRO A 5 4.318 5.787 6.608 1.00 0.00 C ATOM 0 HA PRO A 5 6.821 6.652 4.861 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.945 4.865 7.310 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.507 6.517 7.155 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.279 5.996 8.519 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.373 7.426 7.512 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.965 4.818 6.960 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.452 6.448 6.573 1.00 0.00 H new ATOM 71 N ASP A 6 8.475 4.716 4.638 1.00 0.00 N ATOM 72 CA ASP A 6 9.293 3.649 4.069 1.00 0.00 C ATOM 73 C ASP A 6 8.816 3.280 2.668 1.00 0.00 C ATOM 74 O ASP A 6 9.025 2.159 2.204 1.00 0.00 O ATOM 75 CB ASP A 6 9.266 2.414 4.974 1.00 0.00 C ATOM 76 CG ASP A 6 9.873 2.682 6.338 1.00 0.00 C ATOM 77 OD1 ASP A 6 9.337 3.543 7.067 1.00 0.00 O ATOM 78 OD2 ASP A 6 10.883 2.030 6.677 1.00 0.00 O ATOM 0 H ASP A 6 8.999 5.552 4.898 1.00 0.00 H new ATOM 0 HA ASP A 6 10.317 4.014 3.997 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.236 2.080 5.097 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.809 1.601 4.491 1.00 0.00 H new ATOM 83 N SER A 7 8.175 4.234 1.998 1.00 0.00 N ATOM 84 CA SER A 7 7.668 4.014 0.648 1.00 0.00 C ATOM 85 C SER A 7 7.903 5.243 -0.225 1.00 0.00 C ATOM 86 O SER A 7 8.020 6.360 0.279 1.00 0.00 O ATOM 87 CB SER A 7 6.176 3.675 0.690 1.00 0.00 C ATOM 88 OG SER A 7 5.551 3.965 -0.548 1.00 0.00 O ATOM 0 H SER A 7 7.995 5.167 2.369 1.00 0.00 H new ATOM 0 HA SER A 7 8.209 3.174 0.213 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.047 2.619 0.927 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.693 4.242 1.486 1.00 0.00 H new ATOM 0 HG SER A 7 4.933 4.717 -0.434 1.00 0.00 H new ATOM 94 N GLN A 8 7.978 5.029 -1.536 1.00 0.00 N ATOM 95 CA GLN A 8 8.207 6.121 -2.477 1.00 0.00 C ATOM 96 C GLN A 8 6.945 6.439 -3.275 1.00 0.00 C ATOM 97 O GLN A 8 6.956 7.307 -4.148 1.00 0.00 O ATOM 98 CB GLN A 8 9.350 5.768 -3.430 1.00 0.00 C ATOM 99 CG GLN A 8 10.639 6.517 -3.135 1.00 0.00 C ATOM 100 CD GLN A 8 11.610 6.488 -4.300 1.00 0.00 C ATOM 101 OE1 GLN A 8 12.722 5.974 -4.183 1.00 0.00 O ATOM 102 NE2 GLN A 8 11.192 7.042 -5.432 1.00 0.00 N ATOM 0 H GLN A 8 7.884 4.111 -1.970 1.00 0.00 H new ATOM 0 HA GLN A 8 8.478 7.006 -1.902 1.00 0.00 H new ATOM 0 HB2 GLN A 8 9.541 4.696 -3.374 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.040 5.984 -4.452 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.405 7.552 -2.888 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.116 6.080 -2.258 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.262 7.457 -5.484 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.801 7.053 -6.250 1.00 0.00 H new ATOM 111 N PHE A 9 5.860 5.734 -2.971 1.00 0.00 N ATOM 112 CA PHE A 9 4.593 5.947 -3.664 1.00 0.00 C ATOM 113 C PHE A 9 3.439 6.042 -2.671 1.00 0.00 C ATOM 114 O PHE A 9 3.627 5.869 -1.467 1.00 0.00 O ATOM 115 CB PHE A 9 4.329 4.818 -4.665 1.00 0.00 C ATOM 116 CG PHE A 9 5.197 3.609 -4.461 1.00 0.00 C ATOM 117 CD1 PHE A 9 4.886 2.672 -3.489 1.00 0.00 C ATOM 118 CD2 PHE A 9 6.324 3.409 -5.243 1.00 0.00 C ATOM 119 CE1 PHE A 9 5.682 1.558 -3.300 1.00 0.00 C ATOM 120 CE2 PHE A 9 7.124 2.298 -5.059 1.00 0.00 C ATOM 121 CZ PHE A 9 6.803 1.371 -4.086 1.00 0.00 C ATOM 0 H PHE A 9 5.832 5.012 -2.251 1.00 0.00 H new ATOM 0 HA PHE A 9 4.663 6.890 -4.207 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.283 4.519 -4.593 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.483 5.198 -5.675 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.011 2.814 -2.872 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.580 4.130 -6.005 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.428 0.835 -2.539 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.999 2.154 -5.675 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.427 0.502 -3.940 1.00 0.00 H new ATOM 131 N GLU A 10 2.246 6.319 -3.187 1.00 0.00 N ATOM 132 CA GLU A 10 1.060 6.439 -2.347 1.00 0.00 C ATOM 133 C GLU A 10 0.034 5.368 -2.700 1.00 0.00 C ATOM 134 O GLU A 10 0.218 4.605 -3.648 1.00 0.00 O ATOM 135 CB GLU A 10 0.436 7.828 -2.501 1.00 0.00 C ATOM 136 CG GLU A 10 1.427 8.965 -2.317 1.00 0.00 C ATOM 137 CD GLU A 10 1.080 10.181 -3.154 1.00 0.00 C ATOM 138 OE1 GLU A 10 -0.054 10.688 -3.024 1.00 0.00 O ATOM 139 OE2 GLU A 10 1.942 10.626 -3.940 1.00 0.00 O ATOM 0 H GLU A 10 2.075 6.464 -4.182 1.00 0.00 H new ATOM 0 HA GLU A 10 1.365 6.299 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.015 7.907 -3.490 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.369 7.938 -1.774 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.457 9.249 -1.265 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.426 8.618 -2.583 1.00 0.00 H new ATOM 146 N CYS A 11 -1.048 5.321 -1.930 1.00 0.00 N ATOM 147 CA CYS A 11 -2.108 4.347 -2.158 1.00 0.00 C ATOM 148 C CYS A 11 -3.480 5.011 -2.066 1.00 0.00 C ATOM 149 O CYS A 11 -3.720 5.833 -1.182 1.00 0.00 O ATOM 150 CB CYS A 11 -2.010 3.207 -1.143 1.00 0.00 C ATOM 151 SG CYS A 11 -0.523 2.172 -1.329 1.00 0.00 S ATOM 0 H CYS A 11 -1.214 5.947 -1.142 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.986 3.939 -3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.023 3.628 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.893 2.575 -1.236 1.00 0.00 H new ATOM 156 N PRO A 12 -4.402 4.667 -2.984 1.00 0.00 N ATOM 157 CA PRO A 12 -5.746 5.239 -3.000 1.00 0.00 C ATOM 158 C PRO A 12 -6.698 4.516 -2.054 1.00 0.00 C ATOM 159 O PRO A 12 -6.297 3.598 -1.337 1.00 0.00 O ATOM 160 CB PRO A 12 -6.175 5.034 -4.449 1.00 0.00 C ATOM 161 CG PRO A 12 -5.500 3.770 -4.861 1.00 0.00 C ATOM 162 CD PRO A 12 -4.207 3.701 -4.085 1.00 0.00 C ATOM 0 HA PRO A 12 -5.761 6.277 -2.669 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.259 4.952 -4.535 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.868 5.871 -5.076 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.129 2.906 -4.645 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.309 3.764 -5.934 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.021 2.696 -3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.353 3.970 -4.707 1.00 0.00 H new ATOM 170 N ASP A 13 -7.959 4.935 -2.057 1.00 0.00 N ATOM 171 CA ASP A 13 -8.970 4.330 -1.199 1.00 0.00 C ATOM 172 C ASP A 13 -9.401 2.967 -1.735 1.00 0.00 C ATOM 173 O ASP A 13 -10.315 2.340 -1.200 1.00 0.00 O ATOM 174 CB ASP A 13 -10.186 5.251 -1.084 1.00 0.00 C ATOM 175 CG ASP A 13 -10.409 5.740 0.334 1.00 0.00 C ATOM 176 OD1 ASP A 13 -9.709 6.686 0.753 1.00 0.00 O ATOM 177 OD2 ASP A 13 -11.284 5.177 1.025 1.00 0.00 O ATOM 0 H ASP A 13 -8.305 5.693 -2.645 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.532 4.188 -0.211 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.053 6.108 -1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -11.074 4.720 -1.426 1.00 0.00 H new ATOM 182 N PHE A 14 -8.738 2.517 -2.796 1.00 0.00 N ATOM 183 CA PHE A 14 -9.054 1.231 -3.407 1.00 0.00 C ATOM 184 C PHE A 14 -8.206 0.116 -2.804 1.00 0.00 C ATOM 185 O PHE A 14 -8.608 -1.048 -2.798 1.00 0.00 O ATOM 186 CB PHE A 14 -8.833 1.295 -4.919 1.00 0.00 C ATOM 187 CG PHE A 14 -10.081 1.610 -5.695 1.00 0.00 C ATOM 188 CD1 PHE A 14 -10.637 2.879 -5.651 1.00 0.00 C ATOM 189 CD2 PHE A 14 -10.696 0.639 -6.467 1.00 0.00 C ATOM 190 CE1 PHE A 14 -11.785 3.172 -6.363 1.00 0.00 C ATOM 191 CE2 PHE A 14 -11.844 0.926 -7.181 1.00 0.00 C ATOM 192 CZ PHE A 14 -12.389 2.194 -7.129 1.00 0.00 C ATOM 0 H PHE A 14 -7.979 3.024 -3.250 1.00 0.00 H new ATOM 0 HA PHE A 14 -10.103 1.011 -3.208 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.079 2.052 -5.136 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -8.434 0.340 -5.261 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.168 3.647 -5.054 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.274 -0.354 -6.512 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -12.209 4.164 -6.320 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -12.314 0.160 -7.779 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.286 2.420 -7.686 1.00 0.00 H new ATOM 202 N SER A 15 -7.029 0.477 -2.300 1.00 0.00 N ATOM 203 CA SER A 15 -6.126 -0.498 -1.699 1.00 0.00 C ATOM 204 C SER A 15 -5.279 0.140 -0.602 1.00 0.00 C ATOM 205 O SER A 15 -4.882 1.301 -0.705 1.00 0.00 O ATOM 206 CB SER A 15 -5.218 -1.107 -2.767 1.00 0.00 C ATOM 207 OG SER A 15 -5.954 -1.932 -3.654 1.00 0.00 O ATOM 0 H SER A 15 -6.680 1.435 -2.296 1.00 0.00 H new ATOM 0 HA SER A 15 -6.732 -1.285 -1.251 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.728 -0.312 -3.328 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.432 -1.692 -2.290 1.00 0.00 H new ATOM 0 HG SER A 15 -6.906 -1.891 -3.425 1.00 0.00 H new ATOM 213 N THR A 16 -5.004 -0.630 0.447 1.00 0.00 N ATOM 214 CA THR A 16 -4.201 -0.147 1.563 1.00 0.00 C ATOM 215 C THR A 16 -2.712 -0.320 1.277 1.00 0.00 C ATOM 216 O THR A 16 -2.328 -1.046 0.360 1.00 0.00 O ATOM 217 CB THR A 16 -4.552 -0.886 2.869 1.00 0.00 C ATOM 218 OG1 THR A 16 -3.687 -0.454 3.926 1.00 0.00 O ATOM 219 CG2 THR A 16 -4.427 -2.392 2.691 1.00 0.00 C ATOM 0 H THR A 16 -5.327 -1.593 0.546 1.00 0.00 H new ATOM 0 HA THR A 16 -4.427 0.912 1.684 1.00 0.00 H new ATOM 0 HB THR A 16 -5.585 -0.650 3.125 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.918 -0.927 4.752 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.680 -2.891 3.626 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.108 -2.724 1.907 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.403 -2.642 2.412 1.00 0.00 H new ATOM 227 N CYS A 17 -1.879 0.353 2.065 1.00 0.00 N ATOM 228 CA CYS A 17 -0.432 0.274 1.892 1.00 0.00 C ATOM 229 C CYS A 17 0.140 -0.940 2.616 1.00 0.00 C ATOM 230 O CYS A 17 0.178 -0.982 3.846 1.00 0.00 O ATOM 231 CB CYS A 17 0.234 1.551 2.408 1.00 0.00 C ATOM 232 SG CYS A 17 1.614 2.141 1.374 1.00 0.00 S ATOM 0 H CYS A 17 -2.180 0.958 2.829 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.225 0.168 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.517 2.338 2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.602 1.373 3.419 1.00 0.00 H new ATOM 237 N CYS A 18 0.587 -1.925 1.842 1.00 0.00 N ATOM 238 CA CYS A 18 1.161 -3.142 2.403 1.00 0.00 C ATOM 239 C CYS A 18 2.506 -3.454 1.754 1.00 0.00 C ATOM 240 O CYS A 18 3.005 -2.682 0.935 1.00 0.00 O ATOM 241 CB CYS A 18 0.203 -4.320 2.212 1.00 0.00 C ATOM 242 SG CYS A 18 -0.254 -5.156 3.749 1.00 0.00 S ATOM 0 H CYS A 18 0.562 -1.903 0.823 1.00 0.00 H new ATOM 0 HA CYS A 18 1.319 -2.983 3.470 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.703 -3.962 1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.664 -5.044 1.540 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.067 -6.135 3.485 1.00 0.00 H new ATOM 248 N VAL A 19 3.090 -4.589 2.127 1.00 0.00 N ATOM 249 CA VAL A 19 4.378 -5.000 1.582 1.00 0.00 C ATOM 250 C VAL A 19 4.309 -6.412 1.005 1.00 0.00 C ATOM 251 O VAL A 19 3.283 -7.085 1.111 1.00 0.00 O ATOM 252 CB VAL A 19 5.484 -4.936 2.654 1.00 0.00 C ATOM 253 CG1 VAL A 19 5.449 -3.598 3.378 1.00 0.00 C ATOM 254 CG2 VAL A 19 5.345 -6.084 3.644 1.00 0.00 C ATOM 0 H VAL A 19 2.691 -5.239 2.804 1.00 0.00 H new ATOM 0 HA VAL A 19 4.623 -4.303 0.781 1.00 0.00 H new ATOM 0 HB VAL A 19 6.448 -5.033 2.155 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.237 -3.571 4.131 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.605 -2.792 2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.480 -3.471 3.862 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.136 -6.018 4.391 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.375 -6.024 4.137 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.425 -7.033 3.114 1.00 0.00 H new ATOM 264 N MET A 20 5.404 -6.854 0.394 1.00 0.00 N ATOM 265 CA MET A 20 5.465 -8.186 -0.200 1.00 0.00 C ATOM 266 C MET A 20 6.608 -9.000 0.397 1.00 0.00 C ATOM 267 O MET A 20 7.395 -8.492 1.196 1.00 0.00 O ATOM 268 CB MET A 20 5.637 -8.088 -1.718 1.00 0.00 C ATOM 269 CG MET A 20 4.972 -6.866 -2.333 1.00 0.00 C ATOM 270 SD MET A 20 5.926 -6.170 -3.695 1.00 0.00 S ATOM 271 CE MET A 20 5.715 -7.440 -4.940 1.00 0.00 C ATOM 0 H MET A 20 6.261 -6.310 0.297 1.00 0.00 H new ATOM 0 HA MET A 20 4.526 -8.693 0.021 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.701 -8.068 -1.953 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.225 -8.985 -2.180 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.979 -7.139 -2.692 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.835 -6.106 -1.564 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.249 -7.154 -5.846 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.112 -8.384 -4.568 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.655 -7.556 -5.165 1.00 0.00 H new ATOM 281 N VAL A 21 6.694 -10.268 0.002 1.00 0.00 N ATOM 282 CA VAL A 21 7.741 -11.156 0.495 1.00 0.00 C ATOM 283 C VAL A 21 9.081 -10.843 -0.162 1.00 0.00 C ATOM 284 O VAL A 21 10.139 -11.049 0.433 1.00 0.00 O ATOM 285 CB VAL A 21 7.393 -12.635 0.239 1.00 0.00 C ATOM 286 CG1 VAL A 21 8.242 -13.543 1.115 1.00 0.00 C ATOM 287 CG2 VAL A 21 5.911 -12.886 0.476 1.00 0.00 C ATOM 0 H VAL A 21 6.050 -10.703 -0.659 1.00 0.00 H new ATOM 0 HA VAL A 21 7.816 -10.988 1.569 1.00 0.00 H new ATOM 0 HB VAL A 21 7.613 -12.865 -0.803 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.982 -14.583 0.920 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.296 -13.384 0.889 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.057 -13.313 2.164 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.686 -13.936 0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.660 -12.638 1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.324 -12.264 -0.199 1.00 0.00 H new ATOM 297 N ASP A 22 9.026 -10.346 -1.395 1.00 0.00 N ATOM 298 CA ASP A 22 10.234 -10.005 -2.138 1.00 0.00 C ATOM 299 C ASP A 22 11.053 -8.952 -1.398 1.00 0.00 C ATOM 300 O ASP A 22 12.251 -9.127 -1.176 1.00 0.00 O ATOM 301 CB ASP A 22 9.872 -9.497 -3.535 1.00 0.00 C ATOM 302 CG ASP A 22 10.948 -9.800 -4.558 1.00 0.00 C ATOM 303 OD1 ASP A 22 11.963 -9.072 -4.586 1.00 0.00 O ATOM 304 OD2 ASP A 22 10.778 -10.766 -5.331 1.00 0.00 O ATOM 0 H ASP A 22 8.157 -10.171 -1.900 1.00 0.00 H new ATOM 0 HA ASP A 22 10.838 -10.907 -2.231 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.934 -9.953 -3.852 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.706 -8.421 -3.495 1.00 0.00 H new ATOM 309 N GLY A 23 10.397 -7.859 -1.020 1.00 0.00 N ATOM 310 CA GLY A 23 11.079 -6.793 -0.309 1.00 0.00 C ATOM 311 C GLY A 23 10.715 -5.420 -0.839 1.00 0.00 C ATOM 312 O GLY A 23 11.477 -4.465 -0.683 1.00 0.00 O ATOM 0 H GLY A 23 9.406 -7.693 -1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.829 -6.849 0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.156 -6.937 -0.390 1.00 0.00 H new ATOM 316 N SER A 24 9.548 -5.322 -1.467 1.00 0.00 N ATOM 317 CA SER A 24 9.082 -4.056 -2.022 1.00 0.00 C ATOM 318 C SER A 24 7.696 -3.706 -1.492 1.00 0.00 C ATOM 319 O SER A 24 6.940 -4.584 -1.074 1.00 0.00 O ATOM 320 CB SER A 24 9.053 -4.125 -3.551 1.00 0.00 C ATOM 321 OG SER A 24 9.451 -2.893 -4.125 1.00 0.00 O ATOM 0 H SER A 24 8.908 -6.104 -1.604 1.00 0.00 H new ATOM 0 HA SER A 24 9.777 -3.275 -1.713 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.714 -4.920 -3.895 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.048 -4.379 -3.888 1.00 0.00 H new ATOM 0 HG SER A 24 9.426 -2.964 -5.102 1.00 0.00 H new ATOM 327 N TRP A 25 7.369 -2.418 -1.514 1.00 0.00 N ATOM 328 CA TRP A 25 6.074 -1.948 -1.036 1.00 0.00 C ATOM 329 C TRP A 25 5.039 -1.977 -2.156 1.00 0.00 C ATOM 330 O TRP A 25 5.388 -2.042 -3.335 1.00 0.00 O ATOM 331 CB TRP A 25 6.199 -0.530 -0.479 1.00 0.00 C ATOM 332 CG TRP A 25 6.617 -0.490 0.959 1.00 0.00 C ATOM 333 CD1 TRP A 25 7.883 -0.634 1.449 1.00 0.00 C ATOM 334 CD2 TRP A 25 5.767 -0.294 2.094 1.00 0.00 C ATOM 335 NE1 TRP A 25 7.872 -0.536 2.819 1.00 0.00 N ATOM 336 CE2 TRP A 25 6.585 -0.327 3.239 1.00 0.00 C ATOM 337 CE3 TRP A 25 4.393 -0.091 2.254 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.074 -0.165 4.525 1.00 0.00 C ATOM 339 CZ3 TRP A 25 3.888 0.069 3.530 1.00 0.00 C ATOM 340 CH2 TRP A 25 4.727 0.031 4.651 1.00 0.00 C ATOM 0 H TRP A 25 7.984 -1.680 -1.858 1.00 0.00 H new ATOM 0 HA TRP A 25 5.742 -2.616 -0.241 1.00 0.00 H new ATOM 0 HB2 TRP A 25 6.924 0.024 -1.076 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.242 -0.020 -0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.764 -0.801 0.847 1.00 0.00 H new ATOM 0 HE1 TRP A 25 8.689 -0.607 3.425 1.00 0.00 H new ATOM 0 HE3 TRP A 25 3.738 -0.060 1.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 6.719 -0.193 5.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.828 0.226 3.665 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.301 0.159 5.635 1.00 0.00 H new ATOM 351 N GLY A 26 3.765 -1.927 -1.778 1.00 0.00 N ATOM 352 CA GLY A 26 2.698 -1.947 -2.762 1.00 0.00 C ATOM 353 C GLY A 26 1.325 -1.870 -2.126 1.00 0.00 C ATOM 354 O GLY A 26 1.141 -2.282 -0.981 1.00 0.00 O ATOM 0 H GLY A 26 3.453 -1.873 -0.808 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.825 -1.110 -3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.771 -2.859 -3.354 1.00 0.00 H new ATOM 358 N CYS A 27 0.359 -1.340 -2.870 1.00 0.00 N ATOM 359 CA CYS A 27 -1.004 -1.210 -2.370 1.00 0.00 C ATOM 360 C CYS A 27 -1.794 -2.493 -2.605 1.00 0.00 C ATOM 361 O CYS A 27 -2.023 -2.893 -3.747 1.00 0.00 O ATOM 362 CB CYS A 27 -1.708 -0.032 -3.045 1.00 0.00 C ATOM 363 SG CYS A 27 -0.667 1.453 -3.222 1.00 0.00 S ATOM 0 H CYS A 27 0.495 -0.994 -3.820 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.954 -1.027 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.049 -0.343 -4.032 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.596 0.226 -2.468 1.00 0.00 H new ATOM 368 N CYS A 28 -2.208 -3.132 -1.516 1.00 0.00 N ATOM 369 CA CYS A 28 -2.973 -4.371 -1.599 1.00 0.00 C ATOM 370 C CYS A 28 -4.445 -4.125 -1.270 1.00 0.00 C ATOM 371 O CYS A 28 -4.765 -3.326 -0.390 1.00 0.00 O ATOM 372 CB CYS A 28 -2.395 -5.416 -0.643 1.00 0.00 C ATOM 373 SG CYS A 28 -2.431 -7.106 -1.285 1.00 0.00 S ATOM 0 H CYS A 28 -2.026 -2.812 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.904 -4.744 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.364 -5.149 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.952 -5.383 0.294 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.919 -7.915 -0.406 1.00 0.00 H new ATOM 379 N PRO A 29 -5.364 -4.812 -1.975 1.00 0.00 N ATOM 380 CA PRO A 29 -6.807 -4.660 -1.748 1.00 0.00 C ATOM 381 C PRO A 29 -7.198 -4.958 -0.305 1.00 0.00 C ATOM 382 O PRO A 29 -6.757 -5.951 0.275 1.00 0.00 O ATOM 383 CB PRO A 29 -7.433 -5.690 -2.695 1.00 0.00 C ATOM 384 CG PRO A 29 -6.397 -5.934 -3.737 1.00 0.00 C ATOM 385 CD PRO A 29 -5.075 -5.786 -3.042 1.00 0.00 C ATOM 0 HA PRO A 29 -7.141 -3.639 -1.931 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.686 -6.609 -2.167 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.355 -5.312 -3.136 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.503 -6.930 -4.168 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.490 -5.221 -4.556 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.724 -6.735 -2.637 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.302 -5.424 -3.720 1.00 0.00 H new ATOM 393 N MET A 30 -8.028 -4.093 0.269 1.00 0.00 N ATOM 394 CA MET A 30 -8.479 -4.263 1.645 1.00 0.00 C ATOM 395 C MET A 30 -9.238 -5.579 1.810 1.00 0.00 C ATOM 396 O MET A 30 -9.932 -6.021 0.894 1.00 0.00 O ATOM 397 CB MET A 30 -9.370 -3.091 2.062 1.00 0.00 C ATOM 398 CG MET A 30 -8.674 -2.088 2.966 1.00 0.00 C ATOM 399 SD MET A 30 -9.710 -1.559 4.344 1.00 0.00 S ATOM 400 CE MET A 30 -9.004 0.048 4.700 1.00 0.00 C ATOM 0 H MET A 30 -8.402 -3.267 -0.198 1.00 0.00 H new ATOM 0 HA MET A 30 -7.600 -4.287 2.289 1.00 0.00 H new ATOM 0 HB2 MET A 30 -9.722 -2.577 1.167 1.00 0.00 H new ATOM 0 HB3 MET A 30 -10.250 -3.479 2.574 1.00 0.00 H new ATOM 0 HG2 MET A 30 -7.757 -2.531 3.355 1.00 0.00 H new ATOM 0 HG3 MET A 30 -8.384 -1.216 2.379 1.00 0.00 H new ATOM 0 HE1 MET A 30 -9.539 0.504 5.533 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.953 -0.067 4.964 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.090 0.686 3.820 1.00 0.00 H new ATOM 410 N PRO A 31 -9.115 -6.227 2.983 1.00 0.00 N ATOM 411 CA PRO A 31 -9.793 -7.498 3.257 1.00 0.00 C ATOM 412 C PRO A 31 -11.293 -7.326 3.466 1.00 0.00 C ATOM 413 O PRO A 31 -11.726 -6.645 4.396 1.00 0.00 O ATOM 414 CB PRO A 31 -9.128 -7.980 4.546 1.00 0.00 C ATOM 415 CG PRO A 31 -8.685 -6.733 5.229 1.00 0.00 C ATOM 416 CD PRO A 31 -8.305 -5.774 4.133 1.00 0.00 C ATOM 0 HA PRO A 31 -9.702 -8.195 2.424 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.825 -8.545 5.165 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.285 -8.638 4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.483 -6.322 5.848 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.839 -6.928 5.888 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.534 -4.743 4.404 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.238 -5.817 3.914 1.00 0.00 H new