USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 237 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 29 THR OG1 : rot 180:sc= -3.99! USER MOD Set 1.2: A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -133:sc= -0.125 (180deg=-1.29!) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.363 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.157 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -2.44 K(o=-2.4,f=-10!) USER MOD Single : A 16 THR OG1 : rot 68:sc= 0.811 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -143:sc= -0.379 (180deg=-1.98!) USER MOD Single : A 25 SER OG : rot -12:sc= 0.548 USER MOD Single : A 35 GLN : amide:sc= -0.0178 K(o=-0.018,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.976 0.235 12.401 1.00 15.00 N ATOM 2 CA GLU A 1 3.833 1.192 11.264 1.00 15.00 C ATOM 3 C GLU A 1 2.742 0.710 10.304 1.00 15.00 C ATOM 4 O GLU A 1 2.003 -0.207 10.601 1.00 15.00 O ATOM 5 CB GLU A 1 5.195 1.197 10.565 1.00 15.00 C ATOM 6 CG GLU A 1 6.243 1.823 11.488 1.00 15.00 C ATOM 7 CD GLU A 1 7.640 1.376 11.054 1.00 15.00 C ATOM 8 OE1 GLU A 1 7.799 0.205 10.752 1.00 15.00 O ATOM 9 OE2 GLU A 1 8.527 2.213 11.031 1.00 15.00 O ATOM 0 H1 GLU A 1 4.003 0.762 13.297 1.00 15.00 H new ATOM 0 H2 GLU A 1 3.167 -0.419 12.408 1.00 15.00 H new ATOM 0 H3 GLU A 1 4.857 -0.306 12.291 1.00 15.00 H new ATOM 0 HA GLU A 1 3.548 2.189 11.601 1.00 15.00 H new ATOM 0 HB2 GLU A 1 5.486 0.179 10.306 1.00 15.00 H new ATOM 0 HB3 GLU A 1 5.135 1.759 9.633 1.00 15.00 H new ATOM 0 HG2 GLU A 1 6.171 2.910 11.453 1.00 15.00 H new ATOM 0 HG3 GLU A 1 6.059 1.524 12.520 1.00 15.00 H new ATOM 18 N VAL A 2 2.637 1.319 9.156 1.00 15.00 N ATOM 19 CA VAL A 2 1.596 0.893 8.178 1.00 15.00 C ATOM 20 C VAL A 2 0.226 0.842 8.850 1.00 15.00 C ATOM 21 O VAL A 2 -0.616 0.038 8.506 1.00 15.00 O ATOM 22 CB VAL A 2 2.022 -0.500 7.731 1.00 15.00 C ATOM 23 CG1 VAL A 2 1.040 -1.018 6.680 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.421 -0.418 7.129 1.00 15.00 C ATOM 0 H VAL A 2 3.227 2.094 8.852 1.00 15.00 H new ATOM 0 HA VAL A 2 1.512 1.584 7.339 1.00 15.00 H new ATOM 0 HB VAL A 2 2.027 -1.180 8.583 1.00 15.00 H new ATOM 0 HG11 VAL A 2 1.343 -2.015 6.359 1.00 15.00 H new ATOM 0 HG12 VAL A 2 0.039 -1.064 7.109 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.037 -0.346 5.822 1.00 15.00 H new ATOM 0 HG21 VAL A 2 3.737 -1.410 6.805 1.00 15.00 H new ATOM 0 HG22 VAL A 2 3.410 0.257 6.273 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.118 -0.042 7.878 1.00 15.00 H new ATOM 34 N THR A 3 0.001 1.699 9.801 1.00 15.00 N ATOM 35 CA THR A 3 -1.319 1.712 10.498 1.00 15.00 C ATOM 36 C THR A 3 -2.449 1.722 9.464 1.00 15.00 C ATOM 37 O THR A 3 -2.896 2.764 9.029 1.00 15.00 O ATOM 38 CB THR A 3 -1.324 3.006 11.316 1.00 15.00 C ATOM 39 OG1 THR A 3 -0.241 2.989 12.235 1.00 15.00 O ATOM 40 CG2 THR A 3 -2.643 3.123 12.081 1.00 15.00 C ATOM 0 H THR A 3 0.672 2.394 10.129 1.00 15.00 H new ATOM 0 HA THR A 3 -1.468 0.836 11.129 1.00 15.00 H new ATOM 0 HB THR A 3 -1.218 3.859 10.646 1.00 15.00 H new ATOM 0 HG1 THR A 3 -0.243 3.818 12.758 1.00 15.00 H new ATOM 0 HG21 THR A 3 -2.646 4.045 12.663 1.00 15.00 H new ATOM 0 HG22 THR A 3 -3.473 3.138 11.375 1.00 15.00 H new ATOM 0 HG23 THR A 3 -2.752 2.270 12.751 1.00 15.00 H new ATOM 48 N CYS A 4 -2.904 0.566 9.058 1.00 15.00 N ATOM 49 CA CYS A 4 -3.992 0.509 8.038 1.00 15.00 C ATOM 50 C CYS A 4 -4.608 -0.899 8.010 1.00 15.00 C ATOM 51 O CYS A 4 -4.096 -1.824 8.609 1.00 15.00 O ATOM 52 CB CYS A 4 -3.278 0.861 6.716 1.00 15.00 C ATOM 53 SG CYS A 4 -3.966 -0.073 5.318 1.00 15.00 S ATOM 0 H CYS A 4 -2.570 -0.340 9.388 1.00 15.00 H new ATOM 0 HA CYS A 4 -4.820 1.189 8.238 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -3.373 1.930 6.523 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -2.213 0.648 6.808 1.00 15.00 H new ATOM 58 N GLU A 5 -5.701 -1.062 7.314 1.00 15.00 N ATOM 59 CA GLU A 5 -6.352 -2.401 7.238 1.00 15.00 C ATOM 60 C GLU A 5 -5.749 -3.213 6.088 1.00 15.00 C ATOM 61 O GLU A 5 -5.550 -2.700 5.005 1.00 15.00 O ATOM 62 CB GLU A 5 -7.829 -2.108 6.972 1.00 15.00 C ATOM 63 CG GLU A 5 -8.343 -1.109 8.011 1.00 15.00 C ATOM 64 CD GLU A 5 -9.831 -0.843 7.775 1.00 15.00 C ATOM 65 OE1 GLU A 5 -10.430 -1.579 7.007 1.00 15.00 O ATOM 66 OE2 GLU A 5 -10.347 0.091 8.366 1.00 15.00 O ATOM 0 H GLU A 5 -6.172 -0.322 6.793 1.00 15.00 H new ATOM 0 HA GLU A 5 -6.211 -2.984 8.148 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.956 -1.703 5.968 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -8.409 -3.030 7.020 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -8.188 -1.502 9.016 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -7.781 -0.177 7.943 1.00 15.00 H new ATOM 73 N PRO A 6 -5.474 -4.459 6.366 1.00 15.00 N ATOM 74 CA PRO A 6 -4.876 -5.356 5.343 1.00 15.00 C ATOM 75 C PRO A 6 -5.869 -5.629 4.210 1.00 15.00 C ATOM 76 O PRO A 6 -6.983 -6.061 4.434 1.00 15.00 O ATOM 77 CB PRO A 6 -4.562 -6.629 6.125 1.00 15.00 C ATOM 78 CG PRO A 6 -5.498 -6.601 7.289 1.00 15.00 C ATOM 79 CD PRO A 6 -5.697 -5.151 7.640 1.00 15.00 C ATOM 0 HA PRO A 6 -3.995 -4.930 4.863 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -4.718 -7.518 5.513 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -3.523 -6.646 6.453 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -6.447 -7.073 7.035 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -5.084 -7.152 8.134 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -6.698 -4.965 8.028 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -4.993 -4.822 8.404 1.00 15.00 H new ATOM 87 N GLY A 7 -5.469 -5.378 2.992 1.00 15.00 N ATOM 88 CA GLY A 7 -6.381 -5.621 1.840 1.00 15.00 C ATOM 89 C GLY A 7 -7.064 -4.311 1.438 1.00 15.00 C ATOM 90 O GLY A 7 -8.197 -4.302 0.998 1.00 15.00 O ATOM 0 H GLY A 7 -4.548 -5.015 2.746 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -5.819 -6.023 0.997 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.130 -6.366 2.108 1.00 15.00 H new ATOM 94 N THR A 8 -6.390 -3.201 1.592 1.00 15.00 N ATOM 95 CA THR A 8 -7.021 -1.896 1.220 1.00 15.00 C ATOM 96 C THR A 8 -5.980 -0.861 0.750 1.00 15.00 C ATOM 97 O THR A 8 -6.339 0.219 0.329 1.00 15.00 O ATOM 98 CB THR A 8 -7.703 -1.413 2.502 1.00 15.00 C ATOM 99 OG1 THR A 8 -8.596 -2.415 2.966 1.00 15.00 O ATOM 100 CG2 THR A 8 -8.481 -0.129 2.214 1.00 15.00 C ATOM 0 H THR A 8 -5.439 -3.139 1.956 1.00 15.00 H new ATOM 0 HA THR A 8 -7.715 -2.019 0.388 1.00 15.00 H new ATOM 0 HB THR A 8 -6.949 -1.216 3.264 1.00 15.00 H new ATOM 0 HG1 THR A 8 -9.033 -2.109 3.788 1.00 15.00 H new ATOM 0 HG21 THR A 8 -8.967 0.215 3.127 1.00 15.00 H new ATOM 0 HG22 THR A 8 -7.796 0.639 1.856 1.00 15.00 H new ATOM 0 HG23 THR A 8 -9.236 -0.324 1.453 1.00 15.00 H new ATOM 108 N THR A 9 -4.707 -1.179 0.818 1.00 15.00 N ATOM 109 CA THR A 9 -3.647 -0.213 0.376 1.00 15.00 C ATOM 110 C THR A 9 -3.977 1.222 0.814 1.00 15.00 C ATOM 111 O THR A 9 -4.899 1.459 1.565 1.00 15.00 O ATOM 112 CB THR A 9 -3.604 -0.324 -1.153 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.530 0.462 -1.649 1.00 15.00 O ATOM 114 CG2 THR A 9 -4.918 0.174 -1.756 1.00 15.00 C ATOM 0 H THR A 9 -4.355 -2.072 1.163 1.00 15.00 H new ATOM 0 HA THR A 9 -2.683 -0.448 0.827 1.00 15.00 H new ATOM 0 HB THR A 9 -3.460 -1.368 -1.431 1.00 15.00 H new ATOM 0 HG1 THR A 9 -2.498 0.393 -2.626 1.00 15.00 H new ATOM 0 HG21 THR A 9 -4.875 0.090 -2.842 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.743 -0.429 -1.378 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.074 1.217 -1.479 1.00 15.00 H new ATOM 122 N PHE A 10 -3.214 2.177 0.349 1.00 15.00 N ATOM 123 CA PHE A 10 -3.464 3.602 0.728 1.00 15.00 C ATOM 124 C PHE A 10 -2.325 4.490 0.212 1.00 15.00 C ATOM 125 O PHE A 10 -1.379 4.017 -0.385 1.00 15.00 O ATOM 126 CB PHE A 10 -3.508 3.625 2.260 1.00 15.00 C ATOM 127 CG PHE A 10 -2.339 2.850 2.821 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.093 3.471 2.967 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.502 1.511 3.200 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.010 2.755 3.491 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.418 0.795 3.724 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.173 1.417 3.870 1.00 15.00 C ATOM 0 H PHE A 10 -2.424 2.031 -0.280 1.00 15.00 H new ATOM 0 HA PHE A 10 -4.391 3.980 0.297 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.478 4.654 2.618 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.445 3.192 2.612 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -0.967 4.503 2.675 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.463 1.031 3.088 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.951 3.235 3.603 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.543 -0.237 4.015 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.662 0.865 4.275 1.00 15.00 H new ATOM 142 N LYS A 11 -2.409 5.775 0.437 1.00 15.00 N ATOM 143 CA LYS A 11 -1.333 6.689 -0.039 1.00 15.00 C ATOM 144 C LYS A 11 -0.201 6.757 0.990 1.00 15.00 C ATOM 145 O LYS A 11 -0.434 6.762 2.182 1.00 15.00 O ATOM 146 CB LYS A 11 -2.013 8.052 -0.177 1.00 15.00 C ATOM 147 CG LYS A 11 -3.154 7.954 -1.190 1.00 15.00 C ATOM 148 CD LYS A 11 -2.578 7.698 -2.583 1.00 15.00 C ATOM 149 CE LYS A 11 -2.595 8.997 -3.392 1.00 15.00 C ATOM 150 NZ LYS A 11 -3.968 9.079 -3.965 1.00 15.00 N ATOM 0 H LYS A 11 -3.177 6.230 0.930 1.00 15.00 H new ATOM 0 HA LYS A 11 -0.888 6.354 -0.976 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -2.398 8.377 0.789 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -1.289 8.800 -0.500 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -3.833 7.148 -0.912 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -3.736 8.876 -1.189 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -1.558 7.321 -2.502 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -3.161 6.932 -3.094 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -2.380 9.858 -2.760 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -1.840 8.982 -4.178 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -4.056 9.945 -4.534 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -4.143 8.250 -4.568 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -4.665 9.099 -3.194 1.00 15.00 H new ATOM 164 N ASP A 12 1.024 6.812 0.539 1.00 15.00 N ATOM 165 CA ASP A 12 2.168 6.880 1.496 1.00 15.00 C ATOM 166 C ASP A 12 3.243 7.840 0.980 1.00 15.00 C ATOM 167 O ASP A 12 3.700 8.714 1.691 1.00 15.00 O ATOM 168 CB ASP A 12 2.711 5.454 1.570 1.00 15.00 C ATOM 169 CG ASP A 12 3.800 5.380 2.641 1.00 15.00 C ATOM 170 OD1 ASP A 12 3.510 5.717 3.778 1.00 15.00 O ATOM 171 OD2 ASP A 12 4.906 4.988 2.308 1.00 15.00 O ATOM 0 H ASP A 12 1.282 6.813 -0.448 1.00 15.00 H new ATOM 0 HA ASP A 12 1.861 7.250 2.474 1.00 15.00 H new ATOM 0 HB2 ASP A 12 1.906 4.758 1.806 1.00 15.00 H new ATOM 0 HB3 ASP A 12 3.116 5.157 0.603 1.00 15.00 H new ATOM 176 N LYS A 13 3.650 7.685 -0.247 1.00 15.00 N ATOM 177 CA LYS A 13 4.698 8.592 -0.804 1.00 15.00 C ATOM 178 C LYS A 13 4.323 9.044 -2.218 1.00 15.00 C ATOM 179 O LYS A 13 3.172 9.292 -2.517 1.00 15.00 O ATOM 180 CB LYS A 13 5.979 7.756 -0.828 1.00 15.00 C ATOM 181 CG LYS A 13 6.150 7.047 0.518 1.00 15.00 C ATOM 182 CD LYS A 13 7.639 6.816 0.790 1.00 15.00 C ATOM 183 CE LYS A 13 8.050 5.450 0.237 1.00 15.00 C ATOM 184 NZ LYS A 13 9.527 5.388 0.418 1.00 15.00 N ATOM 0 H LYS A 13 3.305 6.972 -0.890 1.00 15.00 H new ATOM 0 HA LYS A 13 4.813 9.497 -0.207 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.933 7.024 -1.634 1.00 15.00 H new ATOM 0 HB3 LYS A 13 6.839 8.395 -1.027 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.713 7.648 1.315 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.619 6.095 0.509 1.00 15.00 H new ATOM 0 HD2 LYS A 13 8.232 7.603 0.323 1.00 15.00 H new ATOM 0 HD3 LYS A 13 7.836 6.861 1.861 1.00 15.00 H new ATOM 0 HE2 LYS A 13 7.553 4.642 0.773 1.00 15.00 H new ATOM 0 HE3 LYS A 13 7.777 5.351 -0.814 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 9.883 4.478 0.061 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 9.974 6.165 -0.109 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 9.757 5.477 1.428 1.00 15.00 H new ATOM 198 N CYS A 14 5.291 9.165 -3.086 1.00 15.00 N ATOM 199 CA CYS A 14 5.000 9.614 -4.478 1.00 15.00 C ATOM 200 C CYS A 14 4.193 8.554 -5.240 1.00 15.00 C ATOM 201 O CYS A 14 3.758 8.776 -6.353 1.00 15.00 O ATOM 202 CB CYS A 14 6.378 9.825 -5.119 1.00 15.00 C ATOM 203 SG CYS A 14 7.088 8.231 -5.617 1.00 15.00 S ATOM 0 H CYS A 14 6.273 8.972 -2.890 1.00 15.00 H new ATOM 0 HA CYS A 14 4.397 10.522 -4.498 1.00 15.00 H new ATOM 0 HB2 CYS A 14 6.287 10.478 -5.987 1.00 15.00 H new ATOM 0 HB3 CYS A 14 7.043 10.323 -4.413 1.00 15.00 H new ATOM 208 N ASN A 15 3.994 7.403 -4.658 1.00 15.00 N ATOM 209 CA ASN A 15 3.221 6.343 -5.369 1.00 15.00 C ATOM 210 C ASN A 15 2.093 5.811 -4.482 1.00 15.00 C ATOM 211 O ASN A 15 0.985 6.305 -4.509 1.00 15.00 O ATOM 212 CB ASN A 15 4.239 5.239 -5.663 1.00 15.00 C ATOM 213 CG ASN A 15 4.683 5.330 -7.125 1.00 15.00 C ATOM 214 OD1 ASN A 15 4.766 4.329 -7.809 1.00 15.00 O ATOM 215 ND2 ASN A 15 4.973 6.495 -7.636 1.00 15.00 N ATOM 0 H ASN A 15 4.330 7.151 -3.728 1.00 15.00 H new ATOM 0 HA ASN A 15 2.752 6.720 -6.278 1.00 15.00 H new ATOM 0 HB2 ASN A 15 5.101 5.339 -5.003 1.00 15.00 H new ATOM 0 HB3 ASN A 15 3.799 4.262 -5.466 1.00 15.00 H new ATOM 0 HD21 ASN A 15 5.269 6.565 -8.609 1.00 15.00 H new ATOM 0 HD22 ASN A 15 4.903 7.335 -7.062 1.00 15.00 H new ATOM 222 N THR A 16 2.366 4.798 -3.704 1.00 15.00 N ATOM 223 CA THR A 16 1.308 4.225 -2.824 1.00 15.00 C ATOM 224 C THR A 16 1.888 3.077 -1.989 1.00 15.00 C ATOM 225 O THR A 16 3.029 2.692 -2.152 1.00 15.00 O ATOM 226 CB THR A 16 0.233 3.724 -3.802 1.00 15.00 C ATOM 227 OG1 THR A 16 -0.699 4.768 -4.047 1.00 15.00 O ATOM 228 CG2 THR A 16 -0.505 2.515 -3.222 1.00 15.00 C ATOM 0 H THR A 16 3.277 4.343 -3.640 1.00 15.00 H new ATOM 0 HA THR A 16 0.903 4.945 -2.113 1.00 15.00 H new ATOM 0 HB THR A 16 0.717 3.425 -4.732 1.00 15.00 H new ATOM 0 HG1 THR A 16 -0.260 5.488 -4.546 1.00 15.00 H new ATOM 0 HG21 THR A 16 -1.261 2.176 -3.930 1.00 15.00 H new ATOM 0 HG22 THR A 16 0.206 1.709 -3.037 1.00 15.00 H new ATOM 0 HG23 THR A 16 -0.986 2.797 -2.285 1.00 15.00 H new ATOM 236 N CYS A 17 1.109 2.530 -1.095 1.00 15.00 N ATOM 237 CA CYS A 17 1.617 1.413 -0.252 1.00 15.00 C ATOM 238 C CYS A 17 0.491 0.427 0.065 1.00 15.00 C ATOM 239 O CYS A 17 -0.394 0.708 0.851 1.00 15.00 O ATOM 240 CB CYS A 17 2.122 2.083 1.024 1.00 15.00 C ATOM 241 SG CYS A 17 3.700 1.340 1.511 1.00 15.00 S ATOM 0 H CYS A 17 0.145 2.809 -0.913 1.00 15.00 H new ATOM 0 HA CYS A 17 2.400 0.842 -0.752 1.00 15.00 H new ATOM 0 HB2 CYS A 17 2.247 3.153 0.861 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.390 1.966 1.823 1.00 15.00 H new ATOM 246 N ARG A 18 0.522 -0.730 -0.536 1.00 15.00 N ATOM 247 CA ARG A 18 -0.540 -1.744 -0.270 1.00 15.00 C ATOM 248 C ARG A 18 -0.494 -2.170 1.193 1.00 15.00 C ATOM 249 O ARG A 18 0.561 -2.291 1.785 1.00 15.00 O ATOM 250 CB ARG A 18 -0.201 -2.920 -1.185 1.00 15.00 C ATOM 251 CG ARG A 18 -1.034 -4.137 -0.780 1.00 15.00 C ATOM 252 CD ARG A 18 -2.497 -3.904 -1.164 1.00 15.00 C ATOM 253 NE ARG A 18 -3.109 -5.261 -1.190 1.00 15.00 N ATOM 254 CZ ARG A 18 -2.728 -6.132 -2.085 1.00 15.00 C ATOM 255 NH1 ARG A 18 -1.735 -6.938 -1.831 1.00 15.00 N ATOM 256 NH2 ARG A 18 -3.340 -6.195 -3.236 1.00 15.00 N ATOM 0 H ARG A 18 1.239 -1.019 -1.202 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.542 -1.360 -0.460 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -0.403 -2.657 -2.223 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.861 -3.154 -1.116 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -0.655 -5.031 -1.274 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -0.951 -4.307 0.293 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -2.997 -3.259 -0.441 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -2.577 -3.416 -2.135 1.00 15.00 H new ATOM 0 HE ARG A 18 -3.826 -5.510 -0.509 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -1.255 -6.888 -0.932 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -1.438 -7.618 -2.531 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -4.116 -5.564 -3.436 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -3.042 -6.875 -3.935 1.00 15.00 H new ATOM 270 N CYS A 19 -1.631 -2.394 1.782 1.00 15.00 N ATOM 271 CA CYS A 19 -1.658 -2.806 3.207 1.00 15.00 C ATOM 272 C CYS A 19 -1.402 -4.311 3.324 1.00 15.00 C ATOM 273 O CYS A 19 -2.209 -5.124 2.918 1.00 15.00 O ATOM 274 CB CYS A 19 -3.064 -2.448 3.680 1.00 15.00 C ATOM 275 SG CYS A 19 -2.991 -1.842 5.383 1.00 15.00 S ATOM 0 H CYS A 19 -2.545 -2.309 1.337 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.891 -2.315 3.806 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -3.495 -1.687 3.030 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.713 -3.322 3.621 1.00 15.00 H new ATOM 280 N GLY A 20 -0.277 -4.686 3.870 1.00 15.00 N ATOM 281 CA GLY A 20 0.043 -6.135 4.009 1.00 15.00 C ATOM 282 C GLY A 20 -1.191 -6.890 4.503 1.00 15.00 C ATOM 283 O GLY A 20 -2.162 -6.299 4.931 1.00 15.00 O ATOM 0 H GLY A 20 0.436 -4.049 4.227 1.00 15.00 H new ATOM 0 HA2 GLY A 20 0.369 -6.539 3.050 1.00 15.00 H new ATOM 0 HA3 GLY A 20 0.868 -6.270 4.709 1.00 15.00 H new ATOM 287 N SER A 21 -1.161 -8.194 4.449 1.00 15.00 N ATOM 288 CA SER A 21 -2.334 -8.990 4.914 1.00 15.00 C ATOM 289 C SER A 21 -2.244 -9.240 6.423 1.00 15.00 C ATOM 290 O SER A 21 -3.191 -9.678 7.044 1.00 15.00 O ATOM 291 CB SER A 21 -2.245 -10.310 4.148 1.00 15.00 C ATOM 292 OG SER A 21 -3.378 -10.435 3.298 1.00 15.00 O ATOM 0 H SER A 21 -0.374 -8.743 4.103 1.00 15.00 H new ATOM 0 HA SER A 21 -3.278 -8.475 4.734 1.00 15.00 H new ATOM 0 HB2 SER A 21 -1.328 -10.341 3.559 1.00 15.00 H new ATOM 0 HB3 SER A 21 -2.205 -11.147 4.845 1.00 15.00 H new ATOM 0 HG SER A 21 -3.324 -11.279 2.803 1.00 15.00 H new ATOM 298 N ASP A 22 -1.114 -8.965 7.018 1.00 15.00 N ATOM 299 CA ASP A 22 -0.972 -9.193 8.486 1.00 15.00 C ATOM 300 C ASP A 22 -1.070 -7.867 9.243 1.00 15.00 C ATOM 301 O ASP A 22 -0.899 -7.816 10.446 1.00 15.00 O ATOM 302 CB ASP A 22 0.417 -9.807 8.663 1.00 15.00 C ATOM 303 CG ASP A 22 0.677 -10.058 10.150 1.00 15.00 C ATOM 304 OD1 ASP A 22 0.038 -10.938 10.702 1.00 15.00 O ATOM 305 OD2 ASP A 22 1.510 -9.365 10.711 1.00 15.00 O ATOM 0 H ASP A 22 -0.286 -8.594 6.553 1.00 15.00 H new ATOM 0 HA ASP A 22 -1.757 -9.840 8.877 1.00 15.00 H new ATOM 0 HB2 ASP A 22 0.487 -10.742 8.108 1.00 15.00 H new ATOM 0 HB3 ASP A 22 1.176 -9.138 8.258 1.00 15.00 H new ATOM 310 N GLY A 23 -1.343 -6.797 8.553 1.00 15.00 N ATOM 311 CA GLY A 23 -1.448 -5.479 9.238 1.00 15.00 C ATOM 312 C GLY A 23 -0.069 -5.055 9.744 1.00 15.00 C ATOM 313 O GLY A 23 0.820 -5.867 9.907 1.00 15.00 O ATOM 0 H GLY A 23 -1.498 -6.777 7.545 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -1.841 -4.730 8.550 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -2.148 -5.545 10.071 1.00 15.00 H new ATOM 317 N LYS A 24 0.117 -3.787 9.992 1.00 15.00 N ATOM 318 CA LYS A 24 1.440 -3.306 10.488 1.00 15.00 C ATOM 319 C LYS A 24 2.530 -3.581 9.447 1.00 15.00 C ATOM 320 O LYS A 24 3.706 -3.574 9.749 1.00 15.00 O ATOM 321 CB LYS A 24 1.704 -4.104 11.768 1.00 15.00 C ATOM 322 CG LYS A 24 0.421 -4.185 12.602 1.00 15.00 C ATOM 323 CD LYS A 24 -0.192 -2.790 12.744 1.00 15.00 C ATOM 324 CE LYS A 24 0.638 -1.966 13.730 1.00 15.00 C ATOM 325 NZ LYS A 24 0.578 -2.725 15.010 1.00 15.00 N ATOM 0 H LYS A 24 -0.590 -3.062 9.873 1.00 15.00 H new ATOM 0 HA LYS A 24 1.443 -2.232 10.673 1.00 15.00 H new ATOM 0 HB2 LYS A 24 2.050 -5.107 11.518 1.00 15.00 H new ATOM 0 HB3 LYS A 24 2.496 -3.629 12.347 1.00 15.00 H new ATOM 0 HG2 LYS A 24 -0.291 -4.859 12.126 1.00 15.00 H new ATOM 0 HG3 LYS A 24 0.641 -4.598 13.586 1.00 15.00 H new ATOM 0 HD2 LYS A 24 -0.222 -2.294 11.774 1.00 15.00 H new ATOM 0 HD3 LYS A 24 -1.221 -2.867 13.094 1.00 15.00 H new ATOM 0 HE2 LYS A 24 1.666 -1.855 13.385 1.00 15.00 H new ATOM 0 HE3 LYS A 24 0.230 -0.962 13.847 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 0.529 -2.058 15.807 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 -0.266 -3.333 15.014 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 1.429 -3.315 15.104 1.00 15.00 H new ATOM 339 N SER A 25 2.147 -3.822 8.223 1.00 15.00 N ATOM 340 CA SER A 25 3.161 -4.095 7.164 1.00 15.00 C ATOM 341 C SER A 25 2.586 -3.761 5.785 1.00 15.00 C ATOM 342 O SER A 25 1.502 -4.182 5.437 1.00 15.00 O ATOM 343 CB SER A 25 3.455 -5.590 7.274 1.00 15.00 C ATOM 344 OG SER A 25 4.058 -5.857 8.533 1.00 15.00 O ATOM 0 H SER A 25 1.176 -3.842 7.910 1.00 15.00 H new ATOM 0 HA SER A 25 4.061 -3.493 7.288 1.00 15.00 H new ATOM 0 HB2 SER A 25 2.533 -6.163 7.170 1.00 15.00 H new ATOM 0 HB3 SER A 25 4.117 -5.903 6.467 1.00 15.00 H new ATOM 0 HG SER A 25 4.328 -5.013 8.952 1.00 15.00 H new ATOM 350 N ALA A 26 3.303 -3.003 4.999 1.00 15.00 N ATOM 351 CA ALA A 26 2.793 -2.642 3.644 1.00 15.00 C ATOM 352 C ALA A 26 3.753 -3.143 2.562 1.00 15.00 C ATOM 353 O ALA A 26 4.707 -3.841 2.839 1.00 15.00 O ATOM 354 CB ALA A 26 2.731 -1.114 3.638 1.00 15.00 C ATOM 0 H ALA A 26 4.218 -2.619 5.236 1.00 15.00 H new ATOM 0 HA ALA A 26 1.822 -3.092 3.438 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.364 -0.769 2.672 1.00 15.00 H new ATOM 0 HB2 ALA A 26 2.057 -0.774 4.425 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.728 -0.709 3.813 1.00 15.00 H new ATOM 360 N ALA A 27 3.504 -2.792 1.330 1.00 15.00 N ATOM 361 CA ALA A 27 4.398 -3.246 0.226 1.00 15.00 C ATOM 362 C ALA A 27 5.026 -2.043 -0.474 1.00 15.00 C ATOM 363 O ALA A 27 6.226 -1.966 -0.651 1.00 15.00 O ATOM 364 CB ALA A 27 3.479 -3.992 -0.740 1.00 15.00 C ATOM 0 H ALA A 27 2.719 -2.209 1.039 1.00 15.00 H new ATOM 0 HA ALA A 27 5.215 -3.871 0.588 1.00 15.00 H new ATOM 0 HB1 ALA A 27 4.061 -4.360 -1.585 1.00 15.00 H new ATOM 0 HB2 ALA A 27 3.015 -4.833 -0.225 1.00 15.00 H new ATOM 0 HB3 ALA A 27 2.704 -3.316 -1.101 1.00 15.00 H new ATOM 370 N CYS A 28 4.216 -1.108 -0.875 1.00 15.00 N ATOM 371 CA CYS A 28 4.742 0.099 -1.573 1.00 15.00 C ATOM 372 C CYS A 28 5.405 -0.298 -2.893 1.00 15.00 C ATOM 373 O CYS A 28 6.429 -0.951 -2.916 1.00 15.00 O ATOM 374 CB CYS A 28 5.767 0.707 -0.612 1.00 15.00 C ATOM 375 SG CYS A 28 5.038 2.139 0.225 1.00 15.00 S ATOM 0 H CYS A 28 3.204 -1.126 -0.749 1.00 15.00 H new ATOM 0 HA CYS A 28 3.951 0.808 -1.819 1.00 15.00 H new ATOM 0 HB2 CYS A 28 6.079 -0.036 0.122 1.00 15.00 H new ATOM 0 HB3 CYS A 28 6.660 1.008 -1.159 1.00 15.00 H new ATOM 380 N THR A 29 4.826 0.095 -3.997 1.00 15.00 N ATOM 381 CA THR A 29 5.422 -0.259 -5.317 1.00 15.00 C ATOM 382 C THR A 29 6.826 0.345 -5.441 1.00 15.00 C ATOM 383 O THR A 29 7.645 -0.114 -6.212 1.00 15.00 O ATOM 384 CB THR A 29 4.472 0.350 -6.354 1.00 15.00 C ATOM 385 OG1 THR A 29 4.688 -0.270 -7.613 1.00 15.00 O ATOM 386 CG2 THR A 29 4.726 1.854 -6.472 1.00 15.00 C ATOM 0 H THR A 29 3.968 0.645 -4.041 1.00 15.00 H new ATOM 0 HA THR A 29 5.531 -1.335 -5.451 1.00 15.00 H new ATOM 0 HB THR A 29 3.442 0.186 -6.039 1.00 15.00 H new ATOM 0 HG1 THR A 29 4.080 0.117 -8.277 1.00 15.00 H new ATOM 0 HG21 THR A 29 4.048 2.281 -7.211 1.00 15.00 H new ATOM 0 HG22 THR A 29 4.556 2.329 -5.506 1.00 15.00 H new ATOM 0 HG23 THR A 29 5.756 2.026 -6.784 1.00 15.00 H new ATOM 394 N LEU A 30 7.104 1.372 -4.685 1.00 15.00 N ATOM 395 CA LEU A 30 8.452 2.009 -4.753 1.00 15.00 C ATOM 396 C LEU A 30 8.889 2.180 -6.210 1.00 15.00 C ATOM 397 O LEU A 30 9.756 1.480 -6.694 1.00 15.00 O ATOM 398 CB LEU A 30 9.384 1.041 -4.026 1.00 15.00 C ATOM 399 CG LEU A 30 9.171 1.160 -2.516 1.00 15.00 C ATOM 400 CD1 LEU A 30 10.162 0.252 -1.787 1.00 15.00 C ATOM 401 CD2 LEU A 30 9.398 2.611 -2.084 1.00 15.00 C ATOM 0 H LEU A 30 6.456 1.798 -4.023 1.00 15.00 H new ATOM 0 HA LEU A 30 8.460 3.002 -4.303 1.00 15.00 H new ATOM 0 HB2 LEU A 30 9.189 0.019 -4.351 1.00 15.00 H new ATOM 0 HB3 LEU A 30 10.422 1.263 -4.276 1.00 15.00 H new ATOM 0 HG LEU A 30 8.153 0.860 -2.268 1.00 15.00 H new ATOM 0 HD11 LEU A 30 10.010 0.337 -0.711 1.00 15.00 H new ATOM 0 HD12 LEU A 30 10.003 -0.781 -2.095 1.00 15.00 H new ATOM 0 HD13 LEU A 30 11.180 0.552 -2.034 1.00 15.00 H new ATOM 0 HD21 LEU A 30 9.247 2.698 -1.008 1.00 15.00 H new ATOM 0 HD22 LEU A 30 10.416 2.910 -2.333 1.00 15.00 H new ATOM 0 HD23 LEU A 30 8.693 3.260 -2.603 1.00 15.00 H new ATOM 413 N LYS A 31 8.299 3.108 -6.914 1.00 15.00 N ATOM 414 CA LYS A 31 8.689 3.323 -8.337 1.00 15.00 C ATOM 415 C LYS A 31 9.372 4.683 -8.495 1.00 15.00 C ATOM 416 O LYS A 31 9.011 5.479 -9.340 1.00 15.00 O ATOM 417 CB LYS A 31 7.377 3.274 -9.122 1.00 15.00 C ATOM 418 CG LYS A 31 7.540 2.362 -10.340 1.00 15.00 C ATOM 419 CD LYS A 31 7.814 0.926 -9.880 1.00 15.00 C ATOM 420 CE LYS A 31 6.542 0.324 -9.284 1.00 15.00 C ATOM 421 NZ LYS A 31 6.411 -1.011 -9.931 1.00 15.00 N ATOM 0 H LYS A 31 7.565 3.725 -6.566 1.00 15.00 H new ATOM 0 HA LYS A 31 9.396 2.574 -8.692 1.00 15.00 H new ATOM 0 HB2 LYS A 31 6.574 2.905 -8.484 1.00 15.00 H new ATOM 0 HB3 LYS A 31 7.095 4.277 -9.442 1.00 15.00 H new ATOM 0 HG2 LYS A 31 6.638 2.392 -10.952 1.00 15.00 H new ATOM 0 HG3 LYS A 31 8.360 2.717 -10.964 1.00 15.00 H new ATOM 0 HD2 LYS A 31 8.153 0.323 -10.722 1.00 15.00 H new ATOM 0 HD3 LYS A 31 8.613 0.918 -9.139 1.00 15.00 H new ATOM 0 HE2 LYS A 31 6.618 0.232 -8.201 1.00 15.00 H new ATOM 0 HE3 LYS A 31 5.674 0.950 -9.491 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 5.559 -1.488 -9.573 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 6.334 -0.891 -10.961 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 7.249 -1.587 -9.711 1.00 15.00 H new ATOM 435 N ALA A 32 10.363 4.949 -7.688 1.00 15.00 N ATOM 436 CA ALA A 32 11.083 6.251 -7.785 1.00 15.00 C ATOM 437 C ALA A 32 10.155 7.410 -7.416 1.00 15.00 C ATOM 438 O ALA A 32 8.954 7.339 -7.586 1.00 15.00 O ATOM 439 CB ALA A 32 11.514 6.357 -9.248 1.00 15.00 C ATOM 0 H ALA A 32 10.706 4.319 -6.963 1.00 15.00 H new ATOM 0 HA ALA A 32 11.931 6.300 -7.102 1.00 15.00 H new ATOM 0 HB1 ALA A 32 12.053 7.292 -9.402 1.00 15.00 H new ATOM 0 HB2 ALA A 32 12.164 5.518 -9.497 1.00 15.00 H new ATOM 0 HB3 ALA A 32 10.633 6.336 -9.889 1.00 15.00 H new ATOM 445 N CYS A 33 10.709 8.480 -6.916 1.00 15.00 N ATOM 446 CA CYS A 33 9.873 9.655 -6.537 1.00 15.00 C ATOM 447 C CYS A 33 10.586 10.950 -6.940 1.00 15.00 C ATOM 448 O CYS A 33 11.773 10.949 -7.200 1.00 15.00 O ATOM 449 CB CYS A 33 9.735 9.576 -5.016 1.00 15.00 C ATOM 450 SG CYS A 33 8.806 8.089 -4.565 1.00 15.00 S ATOM 0 H CYS A 33 11.710 8.592 -6.753 1.00 15.00 H new ATOM 0 HA CYS A 33 8.902 9.649 -7.032 1.00 15.00 H new ATOM 0 HB2 CYS A 33 10.721 9.555 -4.552 1.00 15.00 H new ATOM 0 HB3 CYS A 33 9.225 10.463 -4.641 1.00 15.00 H new ATOM 455 N PRO A 34 9.834 12.016 -6.976 1.00 15.00 N ATOM 456 CA PRO A 34 10.402 13.335 -7.345 1.00 15.00 C ATOM 457 C PRO A 34 11.288 13.865 -6.213 1.00 15.00 C ATOM 458 O PRO A 34 12.469 13.584 -6.153 1.00 15.00 O ATOM 459 CB PRO A 34 9.172 14.215 -7.537 1.00 15.00 C ATOM 460 CG PRO A 34 8.104 13.572 -6.709 1.00 15.00 C ATOM 461 CD PRO A 34 8.401 12.095 -6.678 1.00 15.00 C ATOM 0 HA PRO A 34 11.033 13.300 -8.233 1.00 15.00 H new ATOM 0 HB2 PRO A 34 9.363 15.237 -7.210 1.00 15.00 H new ATOM 0 HB3 PRO A 34 8.882 14.265 -8.587 1.00 15.00 H new ATOM 0 HG2 PRO A 34 8.097 13.985 -5.700 1.00 15.00 H new ATOM 0 HG3 PRO A 34 7.119 13.759 -7.137 1.00 15.00 H new ATOM 0 HD2 PRO A 34 8.171 11.662 -5.705 1.00 15.00 H new ATOM 0 HD3 PRO A 34 7.809 11.553 -7.416 1.00 15.00 H new ATOM 469 N GLN A 35 10.726 14.623 -5.310 1.00 15.00 N ATOM 470 CA GLN A 35 11.539 15.162 -4.181 1.00 15.00 C ATOM 471 C GLN A 35 12.642 16.083 -4.710 1.00 15.00 C ATOM 472 O GLN A 35 12.931 16.008 -5.893 1.00 15.00 O ATOM 473 CB GLN A 35 12.146 13.930 -3.507 1.00 15.00 C ATOM 474 CG GLN A 35 12.166 14.136 -1.993 1.00 15.00 C ATOM 475 CD GLN A 35 12.086 12.778 -1.291 1.00 15.00 C ATOM 476 OE1 GLN A 35 12.481 11.771 -1.844 1.00 15.00 O ATOM 477 NE2 GLN A 35 11.589 12.708 -0.088 1.00 15.00 N ATOM 478 OXT GLN A 35 13.176 16.847 -3.924 1.00 15.00 O ATOM 0 H GLN A 35 9.742 14.892 -5.305 1.00 15.00 H new ATOM 0 HA GLN A 35 10.940 15.753 -3.488 1.00 15.00 H new ATOM 0 HB2 GLN A 35 11.565 13.042 -3.756 1.00 15.00 H new ATOM 0 HB3 GLN A 35 13.158 13.762 -3.875 1.00 15.00 H new ATOM 0 HG2 GLN A 35 13.077 14.656 -1.698 1.00 15.00 H new ATOM 0 HG3 GLN A 35 11.328 14.764 -1.690 1.00 15.00 H new ATOM 0 HE21 GLN A 35 11.257 13.553 0.377 1.00 15.00 H new ATOM 0 HE22 GLN A 35 11.532 11.808 0.389 1.00 15.00 H new TER 487 GLN A 35