USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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+ 152:sc=0.000973 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.122 K(o=-0.12,f=-0.66) USER MOD Single : A 7 SER OG : rot -114:sc= 0.0639 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0102 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= -1.58! USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.164 K(o=-0.16,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.457 9.627 0.259 1.00 0.00 N ATOM 2 CA ALA A 1 -5.133 9.000 0.017 1.00 0.00 C ATOM 3 C ALA A 1 -4.374 8.803 1.326 1.00 0.00 C ATOM 4 O ALA A 1 -4.354 9.688 2.182 1.00 0.00 O ATOM 5 CB ALA A 1 -4.316 9.851 -0.943 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.743 10.170 -0.581 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.162 8.887 0.449 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.395 10.264 1.079 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.297 8.020 -0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.347 9.381 -1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.846 9.941 -1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.168 10.842 -0.515 1.00 0.00 H new ATOM 11 N ILE A 2 -3.751 7.637 1.475 1.00 0.00 N ATOM 12 CA ILE A 2 -2.992 7.325 2.681 1.00 0.00 C ATOM 13 C ILE A 2 -1.509 7.154 2.367 1.00 0.00 C ATOM 14 O ILE A 2 -1.084 6.105 1.881 1.00 0.00 O ATOM 15 CB ILE A 2 -3.508 6.042 3.367 1.00 0.00 C ATOM 16 CG1 ILE A 2 -4.898 5.669 2.846 1.00 0.00 C ATOM 17 CG2 ILE A 2 -3.537 6.225 4.878 1.00 0.00 C ATOM 18 CD1 ILE A 2 -4.912 4.404 2.016 1.00 0.00 C ATOM 0 H ILE A 2 -3.757 6.894 0.776 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.128 8.167 3.360 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.825 5.227 3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.574 5.546 3.692 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.285 6.492 2.246 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.903 5.312 5.348 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.531 6.440 5.238 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.198 7.054 5.132 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.929 4.200 1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.262 4.530 1.150 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.555 3.569 2.619 1.00 0.00 H new ATOM 30 N GLN A 3 -0.727 8.192 2.646 1.00 0.00 N ATOM 31 CA GLN A 3 0.710 8.159 2.393 1.00 0.00 C ATOM 32 C GLN A 3 1.424 7.276 3.413 1.00 0.00 C ATOM 33 O GLN A 3 1.850 7.747 4.468 1.00 0.00 O ATOM 34 CB GLN A 3 1.288 9.576 2.434 1.00 0.00 C ATOM 35 CG GLN A 3 2.302 9.850 1.336 1.00 0.00 C ATOM 36 CD GLN A 3 2.093 11.197 0.674 1.00 0.00 C ATOM 37 OE1 GLN A 3 1.037 11.463 0.099 1.00 0.00 O ATOM 38 NE2 GLN A 3 3.101 12.058 0.750 1.00 0.00 N ATOM 0 H GLN A 3 -1.064 9.067 3.048 1.00 0.00 H new ATOM 0 HA GLN A 3 0.869 7.737 1.401 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.473 10.295 2.352 1.00 0.00 H new ATOM 0 HB3 GLN A 3 1.760 9.739 3.403 1.00 0.00 H new ATOM 0 HG2 GLN A 3 3.307 9.807 1.756 1.00 0.00 H new ATOM 0 HG3 GLN A 3 2.238 9.065 0.583 1.00 0.00 H new ATOM 0 HE21 GLN A 3 3.959 11.797 1.236 1.00 0.00 H new ATOM 0 HE22 GLN A 3 3.017 12.980 0.322 1.00 0.00 H new ATOM 47 N CYS A 4 1.550 5.992 3.089 1.00 0.00 N ATOM 48 CA CYS A 4 2.212 5.040 3.975 1.00 0.00 C ATOM 49 C CYS A 4 3.711 5.324 4.062 1.00 0.00 C ATOM 50 O CYS A 4 4.370 5.533 3.044 1.00 0.00 O ATOM 51 CB CYS A 4 1.983 3.610 3.485 1.00 0.00 C ATOM 52 SG CYS A 4 1.819 3.460 1.676 1.00 0.00 S ATOM 0 H CYS A 4 1.202 5.587 2.220 1.00 0.00 H new ATOM 0 HA CYS A 4 1.781 5.151 4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.813 2.986 3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.081 3.217 3.955 1.00 0.00 H new ATOM 57 N PRO A 5 4.273 5.337 5.286 1.00 0.00 N ATOM 58 CA PRO A 5 5.703 5.598 5.499 1.00 0.00 C ATOM 59 C PRO A 5 6.585 4.543 4.837 1.00 0.00 C ATOM 60 O PRO A 5 6.113 3.465 4.475 1.00 0.00 O ATOM 61 CB PRO A 5 5.864 5.542 7.024 1.00 0.00 C ATOM 62 CG PRO A 5 4.488 5.720 7.568 1.00 0.00 C ATOM 63 CD PRO A 5 3.567 5.104 6.557 1.00 0.00 C ATOM 0 HA PRO A 5 6.008 6.549 5.063 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.293 4.591 7.340 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.532 6.327 7.379 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.385 5.234 8.538 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.259 6.776 7.714 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.413 4.041 6.745 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.584 5.575 6.566 1.00 0.00 H new ATOM 71 N ASP A 6 7.868 4.865 4.684 1.00 0.00 N ATOM 72 CA ASP A 6 8.828 3.951 4.069 1.00 0.00 C ATOM 73 C ASP A 6 8.431 3.614 2.632 1.00 0.00 C ATOM 74 O ASP A 6 8.994 2.707 2.022 1.00 0.00 O ATOM 75 CB ASP A 6 8.945 2.666 4.893 1.00 0.00 C ATOM 76 CG ASP A 6 10.061 2.737 5.918 1.00 0.00 C ATOM 77 OD1 ASP A 6 9.870 3.400 6.959 1.00 0.00 O ATOM 78 OD2 ASP A 6 11.124 2.126 5.681 1.00 0.00 O ATOM 0 H ASP A 6 8.268 5.756 4.979 1.00 0.00 H new ATOM 0 HA ASP A 6 9.796 4.451 4.047 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.000 2.476 5.401 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.122 1.824 4.224 1.00 0.00 H new ATOM 83 N SER A 7 7.463 4.352 2.098 1.00 0.00 N ATOM 84 CA SER A 7 6.998 4.130 0.733 1.00 0.00 C ATOM 85 C SER A 7 7.197 5.380 -0.118 1.00 0.00 C ATOM 86 O SER A 7 7.140 6.502 0.387 1.00 0.00 O ATOM 87 CB SER A 7 5.523 3.722 0.735 1.00 0.00 C ATOM 88 OG SER A 7 4.901 4.042 -0.498 1.00 0.00 O ATOM 0 H SER A 7 6.986 5.108 2.589 1.00 0.00 H new ATOM 0 HA SER A 7 7.587 3.322 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.439 2.651 0.920 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.004 4.228 1.549 1.00 0.00 H new ATOM 0 HG SER A 7 4.225 4.736 -0.353 1.00 0.00 H new ATOM 94 N GLN A 8 7.437 5.180 -1.411 1.00 0.00 N ATOM 95 CA GLN A 8 7.654 6.293 -2.331 1.00 0.00 C ATOM 96 C GLN A 8 6.382 6.624 -3.107 1.00 0.00 C ATOM 97 O GLN A 8 6.068 7.794 -3.329 1.00 0.00 O ATOM 98 CB GLN A 8 8.786 5.961 -3.306 1.00 0.00 C ATOM 99 CG GLN A 8 9.856 7.037 -3.386 1.00 0.00 C ATOM 100 CD GLN A 8 11.087 6.700 -2.569 1.00 0.00 C ATOM 101 OE1 GLN A 8 11.311 7.269 -1.500 1.00 0.00 O ATOM 102 NE2 GLN A 8 11.894 5.771 -3.068 1.00 0.00 N ATOM 0 H GLN A 8 7.486 4.258 -1.845 1.00 0.00 H new ATOM 0 HA GLN A 8 7.932 7.166 -1.741 1.00 0.00 H new ATOM 0 HB2 GLN A 8 9.249 5.021 -3.005 1.00 0.00 H new ATOM 0 HB3 GLN A 8 8.365 5.805 -4.299 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.144 7.180 -4.427 1.00 0.00 H new ATOM 0 HG3 GLN A 8 9.441 7.983 -3.037 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.670 5.325 -3.958 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.738 5.503 -2.562 1.00 0.00 H new ATOM 111 N PHE A 9 5.656 5.590 -3.519 1.00 0.00 N ATOM 112 CA PHE A 9 4.420 5.777 -4.274 1.00 0.00 C ATOM 113 C PHE A 9 3.225 5.953 -3.341 1.00 0.00 C ATOM 114 O PHE A 9 3.177 5.370 -2.258 1.00 0.00 O ATOM 115 CB PHE A 9 4.172 4.596 -5.218 1.00 0.00 C ATOM 116 CG PHE A 9 4.882 3.332 -4.816 1.00 0.00 C ATOM 117 CD1 PHE A 9 4.468 2.611 -3.708 1.00 0.00 C ATOM 118 CD2 PHE A 9 5.961 2.869 -5.550 1.00 0.00 C ATOM 119 CE1 PHE A 9 5.120 1.450 -3.338 1.00 0.00 C ATOM 120 CE2 PHE A 9 6.617 1.708 -5.185 1.00 0.00 C ATOM 121 CZ PHE A 9 6.196 0.998 -4.077 1.00 0.00 C ATOM 0 H PHE A 9 5.901 4.615 -3.344 1.00 0.00 H new ATOM 0 HA PHE A 9 4.534 6.684 -4.867 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.101 4.400 -5.264 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.489 4.875 -6.223 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.627 2.960 -3.127 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.294 3.421 -6.417 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.789 0.897 -2.472 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.457 1.357 -5.765 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.707 0.091 -3.789 1.00 0.00 H new ATOM 131 N GLU A 10 2.261 6.761 -3.774 1.00 0.00 N ATOM 132 CA GLU A 10 1.062 7.017 -2.985 1.00 0.00 C ATOM 133 C GLU A 10 -0.090 6.131 -3.448 1.00 0.00 C ATOM 134 O GLU A 10 -0.319 5.970 -4.647 1.00 0.00 O ATOM 135 CB GLU A 10 0.662 8.490 -3.087 1.00 0.00 C ATOM 136 CG GLU A 10 1.781 9.452 -2.721 1.00 0.00 C ATOM 137 CD GLU A 10 2.148 10.381 -3.862 1.00 0.00 C ATOM 138 OE1 GLU A 10 2.587 9.879 -4.918 1.00 0.00 O ATOM 139 OE2 GLU A 10 1.997 11.610 -3.698 1.00 0.00 O ATOM 0 H GLU A 10 2.288 7.250 -4.669 1.00 0.00 H new ATOM 0 HA GLU A 10 1.284 6.781 -1.944 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.333 8.699 -4.105 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.191 8.672 -2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.478 10.045 -1.858 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.662 8.883 -2.423 1.00 0.00 H new ATOM 146 N CYS A 11 -0.809 5.557 -2.489 1.00 0.00 N ATOM 147 CA CYS A 11 -1.936 4.683 -2.794 1.00 0.00 C ATOM 148 C CYS A 11 -3.258 5.342 -2.402 1.00 0.00 C ATOM 149 O CYS A 11 -3.323 6.075 -1.414 1.00 0.00 O ATOM 150 CB CYS A 11 -1.777 3.350 -2.067 1.00 0.00 C ATOM 151 SG CYS A 11 -0.174 2.538 -2.366 1.00 0.00 S ATOM 0 H CYS A 11 -0.631 5.682 -1.492 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.950 4.503 -3.869 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.897 3.514 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.578 2.679 -2.378 1.00 0.00 H new ATOM 156 N PRO A 12 -4.331 5.097 -3.175 1.00 0.00 N ATOM 157 CA PRO A 12 -5.646 5.675 -2.906 1.00 0.00 C ATOM 158 C PRO A 12 -6.439 4.867 -1.884 1.00 0.00 C ATOM 159 O PRO A 12 -5.931 3.900 -1.313 1.00 0.00 O ATOM 160 CB PRO A 12 -6.322 5.612 -4.271 1.00 0.00 C ATOM 161 CG PRO A 12 -5.754 4.390 -4.909 1.00 0.00 C ATOM 162 CD PRO A 12 -4.347 4.244 -4.382 1.00 0.00 C ATOM 0 HA PRO A 12 -5.580 6.677 -2.482 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.406 5.543 -4.175 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.110 6.504 -4.861 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.352 3.512 -4.666 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.753 4.484 -5.995 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.116 3.206 -4.141 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.610 4.573 -5.114 1.00 0.00 H new ATOM 170 N ASP A 13 -7.684 5.271 -1.656 1.00 0.00 N ATOM 171 CA ASP A 13 -8.550 4.586 -0.702 1.00 0.00 C ATOM 172 C ASP A 13 -9.056 3.265 -1.276 1.00 0.00 C ATOM 173 O ASP A 13 -9.748 2.507 -0.596 1.00 0.00 O ATOM 174 CB ASP A 13 -9.734 5.479 -0.326 1.00 0.00 C ATOM 175 CG ASP A 13 -10.493 4.959 0.879 1.00 0.00 C ATOM 176 OD1 ASP A 13 -9.900 4.199 1.674 1.00 0.00 O ATOM 177 OD2 ASP A 13 -11.681 5.314 1.029 1.00 0.00 O ATOM 0 H ASP A 13 -8.117 6.070 -2.119 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.966 4.372 0.193 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.373 6.486 -0.117 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.413 5.553 -1.175 1.00 0.00 H new ATOM 182 N PHE A 14 -8.706 2.998 -2.529 1.00 0.00 N ATOM 183 CA PHE A 14 -9.125 1.771 -3.196 1.00 0.00 C ATOM 184 C PHE A 14 -8.325 0.573 -2.690 1.00 0.00 C ATOM 185 O PHE A 14 -8.744 -0.574 -2.847 1.00 0.00 O ATOM 186 CB PHE A 14 -8.956 1.904 -4.710 1.00 0.00 C ATOM 187 CG PHE A 14 -10.180 2.422 -5.410 1.00 0.00 C ATOM 188 CD1 PHE A 14 -10.391 3.784 -5.548 1.00 0.00 C ATOM 189 CD2 PHE A 14 -11.121 1.546 -5.928 1.00 0.00 C ATOM 190 CE1 PHE A 14 -11.516 4.264 -6.193 1.00 0.00 C ATOM 191 CE2 PHE A 14 -12.247 2.018 -6.573 1.00 0.00 C ATOM 192 CZ PHE A 14 -12.445 3.380 -6.705 1.00 0.00 C ATOM 0 H PHE A 14 -8.133 3.615 -3.104 1.00 0.00 H new ATOM 0 HA PHE A 14 -10.178 1.607 -2.966 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.120 2.572 -4.916 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -8.696 0.930 -5.125 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.668 4.479 -5.147 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.972 0.481 -5.826 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.668 5.328 -6.296 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -12.972 1.325 -6.974 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.325 3.752 -7.208 1.00 0.00 H new ATOM 202 N SER A 15 -7.171 0.846 -2.089 1.00 0.00 N ATOM 203 CA SER A 15 -6.314 -0.213 -1.568 1.00 0.00 C ATOM 204 C SER A 15 -5.396 0.307 -0.465 1.00 0.00 C ATOM 205 O SER A 15 -5.050 1.489 -0.435 1.00 0.00 O ATOM 206 CB SER A 15 -5.476 -0.817 -2.697 1.00 0.00 C ATOM 207 OG SER A 15 -5.288 0.118 -3.746 1.00 0.00 O ATOM 0 H SER A 15 -6.809 1.789 -1.951 1.00 0.00 H new ATOM 0 HA SER A 15 -6.957 -0.983 -1.142 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.508 -1.132 -2.308 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.969 -1.709 -3.084 1.00 0.00 H new ATOM 0 HG SER A 15 -4.748 -0.290 -4.455 1.00 0.00 H new ATOM 213 N THR A 16 -5.004 -0.588 0.438 1.00 0.00 N ATOM 214 CA THR A 16 -4.123 -0.231 1.544 1.00 0.00 C ATOM 215 C THR A 16 -2.670 -0.560 1.216 1.00 0.00 C ATOM 216 O THR A 16 -2.387 -1.257 0.240 1.00 0.00 O ATOM 217 CB THR A 16 -4.523 -0.963 2.841 1.00 0.00 C ATOM 218 OG1 THR A 16 -3.916 -0.326 3.972 1.00 0.00 O ATOM 219 CG2 THR A 16 -4.102 -2.427 2.793 1.00 0.00 C ATOM 0 H THR A 16 -5.284 -1.569 0.424 1.00 0.00 H new ATOM 0 HA THR A 16 -4.225 0.843 1.696 1.00 0.00 H new ATOM 0 HB THR A 16 -5.608 -0.916 2.935 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.177 -0.796 4.791 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.396 -2.921 3.719 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.588 -2.918 1.950 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.020 -2.491 2.675 1.00 0.00 H new ATOM 227 N CYS A 17 -1.754 -0.059 2.039 1.00 0.00 N ATOM 228 CA CYS A 17 -0.330 -0.302 1.837 1.00 0.00 C ATOM 229 C CYS A 17 0.089 -1.629 2.456 1.00 0.00 C ATOM 230 O CYS A 17 0.041 -1.802 3.674 1.00 0.00 O ATOM 231 CB CYS A 17 0.493 0.839 2.440 1.00 0.00 C ATOM 232 SG CYS A 17 1.817 1.456 1.352 1.00 0.00 S ATOM 0 H CYS A 17 -1.972 0.517 2.852 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.143 -0.349 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.175 1.664 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.936 0.498 3.376 1.00 0.00 H new ATOM 237 N CYS A 18 0.501 -2.565 1.607 1.00 0.00 N ATOM 238 CA CYS A 18 0.930 -3.881 2.065 1.00 0.00 C ATOM 239 C CYS A 18 2.408 -4.104 1.767 1.00 0.00 C ATOM 240 O CYS A 18 2.978 -3.453 0.892 1.00 0.00 O ATOM 241 CB CYS A 18 0.093 -4.974 1.397 1.00 0.00 C ATOM 242 SG CYS A 18 -0.851 -5.993 2.554 1.00 0.00 S ATOM 0 H CYS A 18 0.547 -2.436 0.596 1.00 0.00 H new ATOM 0 HA CYS A 18 0.783 -3.929 3.144 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.597 -4.509 0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.753 -5.619 0.817 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.527 -6.886 1.894 1.00 0.00 H new ATOM 248 N VAL A 19 3.024 -5.029 2.497 1.00 0.00 N ATOM 249 CA VAL A 19 4.436 -5.335 2.304 1.00 0.00 C ATOM 250 C VAL A 19 4.612 -6.639 1.533 1.00 0.00 C ATOM 251 O VAL A 19 3.901 -7.615 1.775 1.00 0.00 O ATOM 252 CB VAL A 19 5.183 -5.443 3.647 1.00 0.00 C ATOM 253 CG1 VAL A 19 6.677 -5.254 3.441 1.00 0.00 C ATOM 254 CG2 VAL A 19 4.644 -4.428 4.645 1.00 0.00 C ATOM 0 H VAL A 19 2.568 -5.578 3.226 1.00 0.00 H new ATOM 0 HA VAL A 19 4.860 -4.511 1.730 1.00 0.00 H new ATOM 0 HB VAL A 19 5.016 -6.440 4.054 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.189 -5.333 4.400 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.051 -6.023 2.765 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.863 -4.270 3.010 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.185 -4.521 5.587 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.777 -3.422 4.248 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.584 -4.614 4.816 1.00 0.00 H new ATOM 264 N MET A 20 5.563 -6.648 0.605 1.00 0.00 N ATOM 265 CA MET A 20 5.831 -7.833 -0.203 1.00 0.00 C ATOM 266 C MET A 20 7.036 -8.598 0.335 1.00 0.00 C ATOM 267 O MET A 20 8.019 -8.000 0.774 1.00 0.00 O ATOM 268 CB MET A 20 6.068 -7.439 -1.661 1.00 0.00 C ATOM 269 CG MET A 20 4.796 -7.399 -2.492 1.00 0.00 C ATOM 270 SD MET A 20 5.034 -8.044 -4.159 1.00 0.00 S ATOM 271 CE MET A 20 3.899 -7.014 -5.085 1.00 0.00 C ATOM 0 H MET A 20 6.161 -5.849 0.394 1.00 0.00 H new ATOM 0 HA MET A 20 4.959 -8.484 -0.149 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.544 -6.459 -1.692 1.00 0.00 H new ATOM 0 HB3 MET A 20 6.765 -8.146 -2.112 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.021 -7.978 -1.990 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.438 -6.371 -2.552 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.932 -7.292 -6.138 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.887 -7.154 -4.704 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.186 -5.968 -4.977 1.00 0.00 H new ATOM 281 N VAL A 21 6.951 -9.924 0.298 1.00 0.00 N ATOM 282 CA VAL A 21 8.029 -10.776 0.785 1.00 0.00 C ATOM 283 C VAL A 21 9.249 -10.701 -0.128 1.00 0.00 C ATOM 284 O VAL A 21 10.373 -10.962 0.303 1.00 0.00 O ATOM 285 CB VAL A 21 7.580 -12.244 0.893 1.00 0.00 C ATOM 286 CG1 VAL A 21 6.707 -12.448 2.123 1.00 0.00 C ATOM 287 CG2 VAL A 21 6.845 -12.673 -0.369 1.00 0.00 C ATOM 0 H VAL A 21 6.145 -10.432 -0.065 1.00 0.00 H new ATOM 0 HA VAL A 21 8.295 -10.408 1.776 1.00 0.00 H new ATOM 0 HB VAL A 21 8.467 -12.868 0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.400 -13.492 2.182 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.272 -12.185 3.018 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.824 -11.813 2.052 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.535 -13.714 -0.274 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.966 -12.044 -0.509 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.507 -12.569 -1.229 1.00 0.00 H new ATOM 297 N ASP A 22 9.020 -10.348 -1.388 1.00 0.00 N ATOM 298 CA ASP A 22 10.101 -10.241 -2.363 1.00 0.00 C ATOM 299 C ASP A 22 11.193 -9.300 -1.868 1.00 0.00 C ATOM 300 O ASP A 22 12.374 -9.649 -1.870 1.00 0.00 O ATOM 301 CB ASP A 22 9.560 -9.752 -3.707 1.00 0.00 C ATOM 302 CG ASP A 22 10.569 -9.910 -4.828 1.00 0.00 C ATOM 303 OD1 ASP A 22 11.561 -9.152 -4.845 1.00 0.00 O ATOM 304 OD2 ASP A 22 10.367 -10.793 -5.689 1.00 0.00 O ATOM 0 H ASP A 22 8.095 -10.131 -1.759 1.00 0.00 H new ATOM 0 HA ASP A 22 10.535 -11.232 -2.494 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.655 -10.307 -3.955 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.277 -8.703 -3.622 1.00 0.00 H new ATOM 309 N GLY A 23 10.792 -8.106 -1.441 1.00 0.00 N ATOM 310 CA GLY A 23 11.749 -7.135 -0.946 1.00 0.00 C ATOM 311 C GLY A 23 11.426 -5.720 -1.383 1.00 0.00 C ATOM 312 O GLY A 23 12.313 -4.976 -1.803 1.00 0.00 O ATOM 0 H GLY A 23 9.821 -7.794 -1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.774 -7.178 0.143 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.746 -7.401 -1.298 1.00 0.00 H new ATOM 316 N SER A 24 10.154 -5.348 -1.282 1.00 0.00 N ATOM 317 CA SER A 24 9.714 -4.011 -1.669 1.00 0.00 C ATOM 318 C SER A 24 8.336 -3.706 -1.092 1.00 0.00 C ATOM 319 O SER A 24 7.712 -4.562 -0.465 1.00 0.00 O ATOM 320 CB SER A 24 9.683 -3.881 -3.193 1.00 0.00 C ATOM 321 OG SER A 24 10.495 -2.804 -3.629 1.00 0.00 O ATOM 0 H SER A 24 9.409 -5.953 -0.936 1.00 0.00 H new ATOM 0 HA SER A 24 10.425 -3.290 -1.266 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.029 -4.809 -3.648 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.657 -3.726 -3.527 1.00 0.00 H new ATOM 0 HG SER A 24 10.460 -2.743 -4.606 1.00 0.00 H new ATOM 327 N TRP A 25 7.867 -2.481 -1.310 1.00 0.00 N ATOM 328 CA TRP A 25 6.562 -2.064 -0.811 1.00 0.00 C ATOM 329 C TRP A 25 5.482 -2.281 -1.865 1.00 0.00 C ATOM 330 O TRP A 25 5.759 -2.281 -3.064 1.00 0.00 O ATOM 331 CB TRP A 25 6.598 -0.592 -0.394 1.00 0.00 C ATOM 332 CG TRP A 25 6.893 -0.397 1.061 1.00 0.00 C ATOM 333 CD1 TRP A 25 8.119 -0.213 1.632 1.00 0.00 C ATOM 334 CD2 TRP A 25 5.942 -0.367 2.133 1.00 0.00 C ATOM 335 NE1 TRP A 25 7.990 -0.071 2.993 1.00 0.00 N ATOM 336 CE2 TRP A 25 6.663 -0.162 3.324 1.00 0.00 C ATOM 337 CE3 TRP A 25 4.552 -0.494 2.199 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.039 -0.079 4.567 1.00 0.00 C ATOM 339 CZ3 TRP A 25 3.935 -0.412 3.433 1.00 0.00 C ATOM 340 CH2 TRP A 25 4.678 -0.206 4.602 1.00 0.00 C ATOM 0 H TRP A 25 8.371 -1.761 -1.828 1.00 0.00 H new ATOM 0 HA TRP A 25 6.322 -2.674 0.060 1.00 0.00 H new ATOM 0 HB2 TRP A 25 7.353 -0.073 -0.984 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.638 -0.131 -0.628 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.054 -0.183 1.093 1.00 0.00 H new ATOM 0 HE1 TRP A 25 8.756 0.078 3.649 1.00 0.00 H new ATOM 0 HE3 TRP A 25 3.971 -0.653 1.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 6.610 0.080 5.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.861 -0.508 3.497 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.165 -0.146 5.551 1.00 0.00 H new ATOM 351 N GLY A 26 4.248 -2.467 -1.406 1.00 0.00 N ATOM 352 CA GLY A 26 3.140 -2.684 -2.317 1.00 0.00 C ATOM 353 C GLY A 26 1.830 -2.149 -1.773 1.00 0.00 C ATOM 354 O GLY A 26 1.792 -1.568 -0.688 1.00 0.00 O ATOM 0 H GLY A 26 3.996 -2.471 -0.418 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.358 -2.203 -3.270 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.039 -3.751 -2.514 1.00 0.00 H new ATOM 358 N CYS A 27 0.754 -2.341 -2.529 1.00 0.00 N ATOM 359 CA CYS A 27 -0.564 -1.872 -2.117 1.00 0.00 C ATOM 360 C CYS A 27 -1.663 -2.769 -2.680 1.00 0.00 C ATOM 361 O CYS A 27 -1.688 -3.059 -3.876 1.00 0.00 O ATOM 362 CB CYS A 27 -0.773 -0.425 -2.569 1.00 0.00 C ATOM 363 SG CYS A 27 -0.304 0.812 -1.317 1.00 0.00 S ATOM 0 H CYS A 27 0.769 -2.818 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.618 -1.914 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.192 -0.250 -3.475 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.822 -0.284 -2.831 1.00 0.00 H new ATOM 368 N CYS A 28 -2.566 -3.208 -1.808 1.00 0.00 N ATOM 369 CA CYS A 28 -3.666 -4.077 -2.216 1.00 0.00 C ATOM 370 C CYS A 28 -4.933 -3.766 -1.420 1.00 0.00 C ATOM 371 O CYS A 28 -4.858 -3.281 -0.291 1.00 0.00 O ATOM 372 CB CYS A 28 -3.277 -5.544 -2.027 1.00 0.00 C ATOM 373 SG CYS A 28 -3.235 -6.499 -3.562 1.00 0.00 S ATOM 0 H CYS A 28 -2.558 -2.977 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.870 -3.894 -3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.295 -5.591 -1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.983 -6.011 -1.340 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.894 -7.726 -3.301 1.00 0.00 H new ATOM 379 N PRO A 29 -6.117 -4.042 -2.001 1.00 0.00 N ATOM 380 CA PRO A 29 -7.406 -3.790 -1.349 1.00 0.00 C ATOM 381 C PRO A 29 -7.446 -4.307 0.086 1.00 0.00 C ATOM 382 O PRO A 29 -7.098 -5.457 0.354 1.00 0.00 O ATOM 383 CB PRO A 29 -8.421 -4.548 -2.221 1.00 0.00 C ATOM 384 CG PRO A 29 -7.612 -5.337 -3.201 1.00 0.00 C ATOM 385 CD PRO A 29 -6.302 -4.618 -3.338 1.00 0.00 C ATOM 0 HA PRO A 29 -7.611 -2.722 -1.273 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -9.046 -5.203 -1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -9.089 -3.856 -2.734 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.461 -6.357 -2.849 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.122 -5.404 -4.162 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.492 -5.297 -3.603 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.339 -3.849 -4.110 1.00 0.00 H new ATOM 393 N MET A 30 -7.870 -3.442 1.002 1.00 0.00 N ATOM 394 CA MET A 30 -7.956 -3.799 2.415 1.00 0.00 C ATOM 395 C MET A 30 -9.308 -4.435 2.742 1.00 0.00 C ATOM 396 O MET A 30 -10.352 -3.938 2.319 1.00 0.00 O ATOM 397 CB MET A 30 -7.741 -2.561 3.291 1.00 0.00 C ATOM 398 CG MET A 30 -8.373 -1.297 2.730 1.00 0.00 C ATOM 399 SD MET A 30 -8.969 -0.187 4.019 1.00 0.00 S ATOM 400 CE MET A 30 -8.680 1.407 3.254 1.00 0.00 C ATOM 0 H MET A 30 -8.160 -2.487 0.791 1.00 0.00 H new ATOM 0 HA MET A 30 -7.173 -4.528 2.623 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.152 -2.753 4.282 1.00 0.00 H new ATOM 0 HB3 MET A 30 -6.671 -2.397 3.416 1.00 0.00 H new ATOM 0 HG2 MET A 30 -7.642 -0.773 2.114 1.00 0.00 H new ATOM 0 HG3 MET A 30 -9.203 -1.569 2.078 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.999 2.199 3.931 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.617 1.520 3.039 1.00 0.00 H new ATOM 0 HE3 MET A 30 -9.247 1.473 2.326 1.00 0.00 H new ATOM 410 N PRO A 31 -9.307 -5.545 3.504 1.00 0.00 N ATOM 411 CA PRO A 31 -10.537 -6.241 3.886 1.00 0.00 C ATOM 412 C PRO A 31 -11.274 -5.536 5.020 1.00 0.00 C ATOM 413 O PRO A 31 -12.490 -5.671 5.162 1.00 0.00 O ATOM 414 CB PRO A 31 -10.029 -7.605 4.348 1.00 0.00 C ATOM 415 CG PRO A 31 -8.670 -7.329 4.890 1.00 0.00 C ATOM 416 CD PRO A 31 -8.106 -6.209 4.054 1.00 0.00 C ATOM 0 HA PRO A 31 -11.256 -6.287 3.068 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -10.681 -8.035 5.109 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.991 -8.316 3.522 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.720 -7.044 5.941 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.039 -8.216 4.830 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.508 -5.523 4.654 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.459 -6.587 3.262 1.00 0.00 H new ATOM 424 N GLN A 32 -10.525 -4.782 5.824 1.00 0.00 N ATOM 425 CA GLN A 32 -11.098 -4.050 6.951 1.00 0.00 C ATOM 426 C GLN A 32 -11.834 -4.992 7.900 1.00 0.00 C ATOM 427 O GLN A 32 -13.066 -5.141 7.749 1.00 0.00 O ATOM 428 CB GLN A 32 -12.048 -2.959 6.451 1.00 0.00 C ATOM 429 CG GLN A 32 -12.250 -1.827 7.444 1.00 0.00 C ATOM 430 CD GLN A 32 -12.057 -0.459 6.817 1.00 0.00 C ATOM 431 OE1 GLN A 32 -10.963 -0.119 6.366 1.00 0.00 O ATOM 432 NE2 GLN A 32 -13.122 0.333 6.787 1.00 0.00 N ATOM 0 H GLN A 32 -9.518 -4.663 5.715 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.280 -3.583 7.499 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -11.659 -2.549 5.519 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -13.015 -3.407 6.222 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -13.254 -1.892 7.864 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -11.550 -1.945 8.271 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -14.009 0.010 7.173 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -13.053 1.265 6.378 1.00 0.00 H new TER 441 GLN A 32