USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 193 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 17 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 18 SER OG : rot 38:sc= 0.73 USER MOD Set 2.1: A 12 LYS NZ :NH3+ -120:sc= -0.0337 (180deg=-0.537) USER MOD Set 2.2: A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 173:sc=-0.00585 (180deg=-0.132) USER MOD Single : A 14 THR OG1 : rot -120:sc= -0.0157 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 125:sc= 0.0167 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 3 -2.007 6.897 4.139 1.00 0.00 N ATOM 21 CA GLY A 3 -2.393 5.455 4.090 1.00 0.00 C ATOM 22 C GLY A 3 -1.135 4.583 4.128 1.00 0.00 C ATOM 23 O GLY A 3 -0.347 4.577 3.201 1.00 0.00 O ATOM 0 HA2 GLY A 3 -3.041 5.213 4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.961 5.251 3.182 1.00 0.00 H new ATOM 27 N GLY A 4 -0.943 3.846 5.195 1.00 0.00 N ATOM 28 CA GLY A 4 0.264 2.972 5.298 1.00 0.00 C ATOM 29 C GLY A 4 -0.069 1.710 6.105 1.00 0.00 C ATOM 30 O GLY A 4 -0.827 1.756 7.055 1.00 0.00 O ATOM 0 H GLY A 4 -1.571 3.813 5.998 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.609 2.696 4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.077 3.516 5.778 1.00 0.00 H new ATOM 34 N LEU A 5 0.505 0.590 5.728 1.00 0.00 N ATOM 35 CA LEU A 5 0.251 -0.699 6.455 1.00 0.00 C ATOM 36 C LEU A 5 -1.232 -1.096 6.372 1.00 0.00 C ATOM 37 O LEU A 5 -2.043 -0.687 7.184 1.00 0.00 O ATOM 38 CB LEU A 5 0.673 -0.442 7.911 1.00 0.00 C ATOM 39 CG LEU A 5 1.667 -1.518 8.368 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.012 -2.901 8.281 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.910 -1.484 7.472 1.00 0.00 C ATOM 0 H LEU A 5 1.146 0.513 4.938 1.00 0.00 H new ATOM 0 HA LEU A 5 0.811 -1.524 6.015 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.128 0.545 7.998 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.204 -0.447 8.559 1.00 0.00 H new ATOM 0 HG LEU A 5 1.957 -1.321 9.400 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.722 -3.661 8.607 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.132 -2.928 8.923 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.715 -3.099 7.251 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.615 -2.249 7.798 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.619 -1.675 6.439 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.381 -0.504 7.541 1.00 0.00 H new ATOM 53 N MET A 6 -1.581 -1.898 5.391 1.00 0.00 N ATOM 54 CA MET A 6 -3.000 -2.350 5.222 1.00 0.00 C ATOM 55 C MET A 6 -3.943 -1.150 5.052 1.00 0.00 C ATOM 56 O MET A 6 -5.090 -1.190 5.458 1.00 0.00 O ATOM 57 CB MET A 6 -3.335 -3.136 6.498 1.00 0.00 C ATOM 58 CG MET A 6 -3.335 -4.634 6.187 1.00 0.00 C ATOM 59 SD MET A 6 -2.828 -5.558 7.659 1.00 0.00 S ATOM 60 CE MET A 6 -2.956 -7.213 6.940 1.00 0.00 C ATOM 0 H MET A 6 -0.934 -2.262 4.692 1.00 0.00 H new ATOM 0 HA MET A 6 -3.123 -2.962 4.329 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.605 -2.915 7.277 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.310 -2.833 6.880 1.00 0.00 H new ATOM 0 HG2 MET A 6 -4.329 -4.950 5.871 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.656 -4.844 5.361 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.565 -7.947 7.645 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.001 -7.436 6.725 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.379 -7.254 6.016 1.00 0.00 H new ATOM 70 N ALA A 7 -3.472 -0.091 4.442 1.00 0.00 N ATOM 71 CA ALA A 7 -4.344 1.105 4.232 1.00 0.00 C ATOM 72 C ALA A 7 -5.095 0.965 2.905 1.00 0.00 C ATOM 73 O ALA A 7 -4.511 0.650 1.890 1.00 0.00 O ATOM 74 CB ALA A 7 -3.389 2.300 4.191 1.00 0.00 C ATOM 0 H ALA A 7 -2.522 -0.003 4.081 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.091 1.220 5.017 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.959 3.216 4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.845 2.363 5.133 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.682 2.173 3.371 1.00 0.00 H new ATOM 80 N GLY A 8 -6.388 1.185 2.909 1.00 0.00 N ATOM 81 CA GLY A 8 -7.185 1.053 1.649 1.00 0.00 C ATOM 82 C GLY A 8 -6.532 1.855 0.519 1.00 0.00 C ATOM 83 O GLY A 8 -6.430 3.066 0.581 1.00 0.00 O ATOM 0 H GLY A 8 -6.927 1.451 3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.257 0.003 1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.202 1.408 1.815 1.00 0.00 H new ATOM 87 N CYS A 9 -6.091 1.180 -0.515 1.00 0.00 N ATOM 88 CA CYS A 9 -5.446 1.888 -1.660 1.00 0.00 C ATOM 89 C CYS A 9 -6.456 2.038 -2.803 1.00 0.00 C ATOM 90 O CYS A 9 -6.791 3.138 -3.197 1.00 0.00 O ATOM 91 CB CYS A 9 -4.252 0.998 -2.048 1.00 0.00 C ATOM 92 SG CYS A 9 -4.060 0.920 -3.848 1.00 0.00 S ATOM 0 H CYS A 9 -6.151 0.167 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.113 2.897 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.340 1.390 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.398 -0.006 -1.650 1.00 0.00 H new ATOM 97 N ASP A 10 -6.956 0.937 -3.313 1.00 0.00 N ATOM 98 CA ASP A 10 -7.969 0.980 -4.420 1.00 0.00 C ATOM 99 C ASP A 10 -7.547 1.957 -5.531 1.00 0.00 C ATOM 100 O ASP A 10 -8.052 3.062 -5.625 1.00 0.00 O ATOM 101 CB ASP A 10 -9.269 1.448 -3.751 1.00 0.00 C ATOM 102 CG ASP A 10 -9.840 0.325 -2.879 1.00 0.00 C ATOM 103 OD1 ASP A 10 -9.287 0.083 -1.817 1.00 0.00 O ATOM 104 OD2 ASP A 10 -10.823 -0.272 -3.286 1.00 0.00 O ATOM 0 H ASP A 10 -6.703 -0.002 -3.006 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.078 0.008 -4.901 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.077 2.331 -3.142 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.996 1.736 -4.510 1.00 0.00 H new ATOM 109 N GLY A 11 -6.629 1.555 -6.376 1.00 0.00 N ATOM 110 CA GLY A 11 -6.179 2.449 -7.480 1.00 0.00 C ATOM 111 C GLY A 11 -4.684 2.245 -7.729 1.00 0.00 C ATOM 112 O GLY A 11 -3.880 2.309 -6.817 1.00 0.00 O ATOM 0 H GLY A 11 -6.173 0.643 -6.346 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.742 2.233 -8.388 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.376 3.490 -7.222 1.00 0.00 H new ATOM 116 N LYS A 12 -4.307 2.004 -8.962 1.00 0.00 N ATOM 117 CA LYS A 12 -2.858 1.801 -9.288 1.00 0.00 C ATOM 118 C LYS A 12 -2.047 3.073 -8.985 1.00 0.00 C ATOM 119 O LYS A 12 -0.835 3.032 -8.888 1.00 0.00 O ATOM 120 CB LYS A 12 -2.818 1.477 -10.789 1.00 0.00 C ATOM 121 CG LYS A 12 -3.262 2.698 -11.608 1.00 0.00 C ATOM 122 CD LYS A 12 -4.548 2.364 -12.371 1.00 0.00 C ATOM 123 CE LYS A 12 -5.094 3.630 -13.041 1.00 0.00 C ATOM 124 NZ LYS A 12 -5.688 4.434 -11.934 1.00 0.00 N ATOM 0 H LYS A 12 -4.941 1.939 -9.759 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.419 1.003 -8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.809 1.184 -11.078 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.470 0.630 -11.003 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.429 3.550 -10.949 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.476 2.985 -12.307 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.349 1.600 -13.123 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.291 1.953 -11.688 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.301 4.181 -13.546 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.842 3.385 -13.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.701 4.583 -12.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.570 3.926 -11.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.207 5.355 -11.877 1.00 0.00 H new ATOM 138 N SER A 13 -2.710 4.195 -8.828 1.00 0.00 N ATOM 139 CA SER A 13 -1.988 5.466 -8.523 1.00 0.00 C ATOM 140 C SER A 13 -2.500 6.044 -7.197 1.00 0.00 C ATOM 141 O SER A 13 -2.648 7.243 -7.044 1.00 0.00 O ATOM 142 CB SER A 13 -2.311 6.401 -9.693 1.00 0.00 C ATOM 143 OG SER A 13 -3.721 6.563 -9.802 1.00 0.00 O ATOM 0 H SER A 13 -3.724 4.282 -8.899 1.00 0.00 H new ATOM 0 HA SER A 13 -0.913 5.324 -8.414 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.835 7.369 -9.540 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.909 5.992 -10.620 1.00 0.00 H new ATOM 0 HG SER A 13 -3.925 7.163 -10.550 1.00 0.00 H new ATOM 149 N THR A 14 -2.774 5.191 -6.239 1.00 0.00 N ATOM 150 CA THR A 14 -3.282 5.667 -4.914 1.00 0.00 C ATOM 151 C THR A 14 -2.233 6.544 -4.212 1.00 0.00 C ATOM 152 O THR A 14 -1.051 6.459 -4.490 1.00 0.00 O ATOM 153 CB THR A 14 -3.561 4.387 -4.109 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.158 4.733 -2.861 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.253 3.614 -3.873 1.00 0.00 C ATOM 0 H THR A 14 -2.667 4.180 -6.319 1.00 0.00 H new ATOM 0 HA THR A 14 -4.175 6.283 -5.015 1.00 0.00 H new ATOM 0 HB THR A 14 -4.244 3.750 -4.671 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.591 4.415 -2.128 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.463 2.710 -3.302 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.812 3.343 -4.832 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.555 4.240 -3.317 1.00 0.00 H new ATOM 163 N PHE A 15 -2.662 7.384 -3.303 1.00 0.00 N ATOM 164 CA PHE A 15 -1.699 8.267 -2.578 1.00 0.00 C ATOM 165 C PHE A 15 -1.525 7.781 -1.133 1.00 0.00 C ATOM 166 O PHE A 15 -2.291 8.127 -0.252 1.00 0.00 O ATOM 167 CB PHE A 15 -2.329 9.665 -2.620 1.00 0.00 C ATOM 168 CG PHE A 15 -1.472 10.579 -3.467 1.00 0.00 C ATOM 169 CD1 PHE A 15 -1.179 10.239 -4.795 1.00 0.00 C ATOM 170 CD2 PHE A 15 -0.970 11.767 -2.923 1.00 0.00 C ATOM 171 CE1 PHE A 15 -0.384 11.087 -5.576 1.00 0.00 C ATOM 172 CE2 PHE A 15 -0.176 12.614 -3.704 1.00 0.00 C ATOM 173 CZ PHE A 15 0.117 12.274 -5.030 1.00 0.00 C ATOM 0 H PHE A 15 -3.639 7.496 -3.032 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.707 8.263 -3.030 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.337 9.609 -3.032 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.419 10.066 -1.610 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.566 9.323 -5.216 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.196 12.030 -1.900 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.158 10.825 -6.599 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.211 13.530 -3.284 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.730 12.928 -5.632 1.00 0.00 H new ATOM 183 N CYS A 16 -0.520 6.977 -0.892 1.00 0.00 N ATOM 184 CA CYS A 16 -0.281 6.453 0.491 1.00 0.00 C ATOM 185 C CYS A 16 0.399 7.524 1.359 1.00 0.00 C ATOM 186 O CYS A 16 0.385 8.697 1.033 1.00 0.00 O ATOM 187 CB CYS A 16 0.635 5.240 0.297 1.00 0.00 C ATOM 188 SG CYS A 16 -0.224 3.990 -0.695 1.00 0.00 S ATOM 0 H CYS A 16 0.148 6.659 -1.594 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.206 6.185 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.557 5.543 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.915 4.823 1.265 1.00 0.00 H new ATOM 193 N CYS A 17 0.990 7.132 2.463 1.00 0.00 N ATOM 194 CA CYS A 17 1.663 8.133 3.347 1.00 0.00 C ATOM 195 C CYS A 17 3.138 8.290 2.946 1.00 0.00 C ATOM 196 O CYS A 17 3.485 9.179 2.192 1.00 0.00 O ATOM 197 CB CYS A 17 1.521 7.575 4.769 1.00 0.00 C ATOM 198 SG CYS A 17 2.113 8.802 5.961 1.00 0.00 S ATOM 0 H CYS A 17 1.035 6.166 2.788 1.00 0.00 H new ATOM 0 HA CYS A 17 1.218 9.125 3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.479 7.329 4.972 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.092 6.652 4.867 1.00 0.00 H new ATOM 0 HG CYS A 17 1.991 8.330 7.166 1.00 0.00 H new ATOM 203 N SER A 18 4.007 7.440 3.438 1.00 0.00 N ATOM 204 CA SER A 18 5.454 7.547 3.080 1.00 0.00 C ATOM 205 C SER A 18 6.149 6.189 3.248 1.00 0.00 C ATOM 206 O SER A 18 6.319 5.697 4.349 1.00 0.00 O ATOM 207 CB SER A 18 6.034 8.577 4.055 1.00 0.00 C ATOM 208 OG SER A 18 5.773 8.168 5.393 1.00 0.00 O ATOM 0 H SER A 18 3.775 6.676 4.073 1.00 0.00 H new ATOM 0 HA SER A 18 5.598 7.846 2.042 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.108 8.677 3.898 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.592 9.556 3.871 1.00 0.00 H new ATOM 0 HG SER A 18 5.859 7.194 5.460 1.00 0.00 H new ATOM 214 N GLY A 19 6.554 5.583 2.159 1.00 0.00 N ATOM 215 CA GLY A 19 7.245 4.261 2.240 1.00 0.00 C ATOM 216 C GLY A 19 6.218 3.123 2.233 1.00 0.00 C ATOM 217 O GLY A 19 6.357 2.154 2.954 1.00 0.00 O ATOM 0 H GLY A 19 6.435 5.949 1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.929 4.148 1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.846 4.212 3.148 1.00 0.00 H new ATOM 221 N TYR A 20 5.193 3.227 1.420 1.00 0.00 N ATOM 222 CA TYR A 20 4.162 2.144 1.362 1.00 0.00 C ATOM 223 C TYR A 20 3.859 1.784 -0.099 1.00 0.00 C ATOM 224 O TYR A 20 4.074 2.576 -0.998 1.00 0.00 O ATOM 225 CB TYR A 20 2.917 2.726 2.041 1.00 0.00 C ATOM 226 CG TYR A 20 3.181 2.918 3.518 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.435 1.812 4.336 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.171 4.204 4.065 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.680 1.993 5.702 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.415 4.386 5.431 1.00 0.00 C ATOM 231 CZ TYR A 20 3.670 3.280 6.250 1.00 0.00 C ATOM 232 OH TYR A 20 3.910 3.458 7.597 1.00 0.00 O ATOM 0 H TYR A 20 5.027 4.015 0.795 1.00 0.00 H new ATOM 0 HA TYR A 20 4.498 1.232 1.855 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.654 3.679 1.582 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.068 2.058 1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.442 0.818 3.913 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.975 5.058 3.433 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.877 1.139 6.333 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.407 5.380 5.853 1.00 0.00 H new ATOM 0 HH TYR A 20 3.868 4.413 7.813 1.00 0.00 H new ATOM 242 N ASN A 21 3.363 0.595 -0.341 1.00 0.00 N ATOM 243 CA ASN A 21 3.048 0.179 -1.742 1.00 0.00 C ATOM 244 C ASN A 21 1.698 -0.549 -1.797 1.00 0.00 C ATOM 245 O ASN A 21 1.425 -1.432 -1.005 1.00 0.00 O ATOM 246 CB ASN A 21 4.184 -0.767 -2.141 1.00 0.00 C ATOM 247 CG ASN A 21 4.365 -0.733 -3.660 1.00 0.00 C ATOM 248 OD1 ASN A 21 5.244 -0.062 -4.164 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.564 -1.434 -4.416 1.00 0.00 N ATOM 0 H ASN A 21 3.163 -0.106 0.373 1.00 0.00 H new ATOM 0 HA ASN A 21 2.971 1.033 -2.415 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.109 -0.470 -1.647 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.959 -1.782 -1.813 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.676 -1.419 -5.430 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.826 -1.997 -3.993 1.00 0.00 H new ATOM 256 N CYS A 22 0.856 -0.185 -2.735 1.00 0.00 N ATOM 257 CA CYS A 22 -0.479 -0.852 -2.859 1.00 0.00 C ATOM 258 C CYS A 22 -0.297 -2.325 -3.250 1.00 0.00 C ATOM 259 O CYS A 22 0.370 -2.642 -4.217 1.00 0.00 O ATOM 260 CB CYS A 22 -1.206 -0.083 -3.969 1.00 0.00 C ATOM 261 SG CYS A 22 -2.897 -0.707 -4.141 1.00 0.00 S ATOM 0 H CYS A 22 1.037 0.547 -3.422 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.039 -0.839 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.223 0.981 -3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.670 -0.194 -4.912 1.00 0.00 H new ATOM 266 N SER A 23 -0.881 -3.223 -2.498 1.00 0.00 N ATOM 267 CA SER A 23 -0.745 -4.680 -2.810 1.00 0.00 C ATOM 268 C SER A 23 -1.654 -5.063 -3.985 1.00 0.00 C ATOM 269 O SER A 23 -2.786 -4.627 -4.057 1.00 0.00 O ATOM 270 CB SER A 23 -1.187 -5.408 -1.540 1.00 0.00 C ATOM 271 OG SER A 23 -0.239 -5.175 -0.506 1.00 0.00 O ATOM 0 H SER A 23 -1.449 -3.010 -1.678 1.00 0.00 H new ATOM 0 HA SER A 23 0.274 -4.940 -3.096 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.172 -5.057 -1.231 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.275 -6.477 -1.733 1.00 0.00 H new ATOM 0 HG SER A 23 -0.695 -4.806 0.279 1.00 0.00 H new ATOM 277 N PRO A 24 -1.123 -5.872 -4.871 1.00 0.00 N ATOM 278 CA PRO A 24 -1.900 -6.324 -6.056 1.00 0.00 C ATOM 279 C PRO A 24 -2.971 -7.353 -5.659 1.00 0.00 C ATOM 280 O PRO A 24 -3.955 -7.526 -6.352 1.00 0.00 O ATOM 281 CB PRO A 24 -0.841 -6.959 -6.955 1.00 0.00 C ATOM 282 CG PRO A 24 0.259 -7.376 -6.031 1.00 0.00 C ATOM 283 CD PRO A 24 0.234 -6.436 -4.855 1.00 0.00 C ATOM 0 HA PRO A 24 -2.440 -5.511 -6.541 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.246 -7.814 -7.497 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.481 -6.250 -7.701 1.00 0.00 H new ATOM 0 HG2 PRO A 24 0.116 -8.406 -5.703 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.223 -7.333 -6.537 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.436 -6.961 -3.921 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.990 -5.657 -4.952 1.00 0.00 H new ATOM 291 N THR A 25 -2.785 -8.039 -4.556 1.00 0.00 N ATOM 292 CA THR A 25 -3.790 -9.059 -4.121 1.00 0.00 C ATOM 293 C THR A 25 -4.687 -8.497 -3.010 1.00 0.00 C ATOM 294 O THR A 25 -5.878 -8.746 -2.981 1.00 0.00 O ATOM 295 CB THR A 25 -2.955 -10.237 -3.601 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.216 -10.802 -4.676 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.872 -11.304 -2.998 1.00 0.00 C ATOM 0 H THR A 25 -1.980 -7.936 -3.938 1.00 0.00 H new ATOM 0 HA THR A 25 -4.454 -9.354 -4.934 1.00 0.00 H new ATOM 0 HB THR A 25 -2.271 -9.878 -2.832 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.681 -11.553 -4.346 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.270 -12.136 -2.632 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.437 -10.873 -2.171 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.562 -11.664 -3.761 1.00 0.00 H new ATOM 305 N TRP A 26 -4.125 -7.751 -2.093 1.00 0.00 N ATOM 306 CA TRP A 26 -4.943 -7.180 -0.974 1.00 0.00 C ATOM 307 C TRP A 26 -5.550 -5.826 -1.365 1.00 0.00 C ATOM 308 O TRP A 26 -6.508 -5.377 -0.763 1.00 0.00 O ATOM 309 CB TRP A 26 -3.971 -7.011 0.191 1.00 0.00 C ATOM 310 CG TRP A 26 -3.345 -8.329 0.523 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.136 -8.747 0.084 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.875 -9.404 1.349 1.00 0.00 C ATOM 313 NE1 TRP A 26 -1.893 -10.012 0.586 1.00 0.00 N ATOM 314 CE2 TRP A 26 -2.934 -10.459 1.373 1.00 0.00 C ATOM 315 CE3 TRP A 26 -5.069 -9.562 2.070 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -3.171 -11.632 2.091 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -5.312 -10.740 2.794 1.00 0.00 C ATOM 318 CH2 TRP A 26 -4.365 -11.773 2.803 1.00 0.00 C ATOM 0 H TRP A 26 -3.134 -7.511 -2.069 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.780 -7.831 -0.721 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.199 -6.287 -0.069 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.497 -6.618 1.061 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.470 -8.185 -0.554 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.047 -10.549 0.397 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -5.806 -8.772 2.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -2.437 -12.425 2.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -6.233 -10.851 3.347 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.558 -12.678 3.360 1.00 0.00 H new ATOM 329 N LYS A 27 -5.002 -5.178 -2.369 1.00 0.00 N ATOM 330 CA LYS A 27 -5.537 -3.853 -2.827 1.00 0.00 C ATOM 331 C LYS A 27 -5.314 -2.739 -1.783 1.00 0.00 C ATOM 332 O LYS A 27 -5.894 -1.672 -1.889 1.00 0.00 O ATOM 333 CB LYS A 27 -7.033 -4.080 -3.074 1.00 0.00 C ATOM 334 CG LYS A 27 -7.483 -3.248 -4.278 1.00 0.00 C ATOM 335 CD LYS A 27 -8.843 -2.614 -3.980 1.00 0.00 C ATOM 336 CE LYS A 27 -9.963 -3.522 -4.499 1.00 0.00 C ATOM 337 NZ LYS A 27 -10.565 -4.138 -3.282 1.00 0.00 N ATOM 0 H LYS A 27 -4.197 -5.516 -2.897 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.018 -3.515 -3.724 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.226 -5.137 -3.256 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.605 -3.799 -2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.748 -2.473 -4.493 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.550 -3.878 -5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.955 -2.459 -2.907 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.909 -1.634 -4.452 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.704 -2.952 -5.059 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.571 -4.284 -5.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.340 -4.773 -3.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.839 -4.681 -2.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.937 -3.390 -2.662 1.00 0.00 H new ATOM 351 N TRP A 28 -4.468 -2.950 -0.797 1.00 0.00 N ATOM 352 CA TRP A 28 -4.213 -1.863 0.203 1.00 0.00 C ATOM 353 C TRP A 28 -2.723 -1.497 0.224 1.00 0.00 C ATOM 354 O TRP A 28 -1.898 -2.197 -0.329 1.00 0.00 O ATOM 355 CB TRP A 28 -4.706 -2.371 1.575 1.00 0.00 C ATOM 356 CG TRP A 28 -4.068 -3.668 1.998 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.782 -4.044 1.782 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.682 -4.754 2.753 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.582 -5.293 2.343 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.721 -5.770 2.954 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.973 -4.952 3.271 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -4.028 -6.941 3.647 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -6.287 -6.129 3.970 1.00 0.00 C ATOM 364 CH2 TRP A 28 -5.315 -7.122 4.157 1.00 0.00 C ATOM 0 H TRP A 28 -3.951 -3.816 -0.644 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.751 -0.952 -0.060 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.502 -1.611 2.330 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.787 -2.502 1.538 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.037 -3.464 1.258 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.697 -5.800 2.308 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.729 -4.194 3.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.275 -7.702 3.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.282 -6.270 4.365 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.561 -8.026 4.695 1.00 0.00 H new ATOM 375 N CYS A 29 -2.374 -0.394 0.833 1.00 0.00 N ATOM 376 CA CYS A 29 -0.939 0.025 0.863 1.00 0.00 C ATOM 377 C CYS A 29 -0.226 -0.566 2.082 1.00 0.00 C ATOM 378 O CYS A 29 -0.633 -0.371 3.210 1.00 0.00 O ATOM 379 CB CYS A 29 -0.968 1.555 0.942 1.00 0.00 C ATOM 380 SG CYS A 29 0.445 2.229 0.033 1.00 0.00 S ATOM 0 H CYS A 29 -3.019 0.235 1.311 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.396 -0.327 -0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.900 1.935 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.933 1.877 1.983 1.00 0.00 H new ATOM 385 N VAL A 30 0.846 -1.283 1.849 1.00 0.00 N ATOM 386 CA VAL A 30 1.618 -1.895 2.977 1.00 0.00 C ATOM 387 C VAL A 30 3.052 -1.356 2.973 1.00 0.00 C ATOM 388 O VAL A 30 3.463 -0.685 2.047 1.00 0.00 O ATOM 389 CB VAL A 30 1.611 -3.409 2.721 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.194 -3.957 2.897 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.099 -3.708 1.295 1.00 0.00 C ATOM 0 H VAL A 30 1.222 -1.472 0.920 1.00 0.00 H new ATOM 0 HA VAL A 30 1.181 -1.658 3.947 1.00 0.00 H new ATOM 0 HB VAL A 30 2.280 -3.888 3.436 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.194 -5.032 2.714 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.148 -3.762 3.913 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.476 -3.469 2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.090 -4.785 1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.440 -3.222 0.576 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.114 -3.330 1.171 1.00 0.00 H new ATOM 401 N TYR A 31 3.817 -1.643 3.998 1.00 0.00 N ATOM 402 CA TYR A 31 5.226 -1.141 4.044 1.00 0.00 C ATOM 403 C TYR A 31 5.982 -1.558 2.777 1.00 0.00 C ATOM 404 O TYR A 31 6.039 -2.724 2.431 1.00 0.00 O ATOM 405 CB TYR A 31 5.855 -1.789 5.284 1.00 0.00 C ATOM 406 CG TYR A 31 7.339 -1.497 5.308 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.796 -0.221 5.662 1.00 0.00 C ATOM 408 CD2 TYR A 31 8.256 -2.498 4.966 1.00 0.00 C ATOM 409 CE1 TYR A 31 9.169 0.053 5.676 1.00 0.00 C ATOM 410 CE2 TYR A 31 9.628 -2.225 4.979 1.00 0.00 C ATOM 411 CZ TYR A 31 10.085 -0.949 5.334 1.00 0.00 C ATOM 412 OH TYR A 31 11.438 -0.680 5.346 1.00 0.00 O ATOM 0 H TYR A 31 3.528 -2.201 4.802 1.00 0.00 H new ATOM 0 HA TYR A 31 5.267 -0.053 4.096 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.383 -1.404 6.188 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.686 -2.866 5.270 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.089 0.552 5.924 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.904 -3.482 4.692 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.521 1.036 5.950 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.335 -2.998 4.715 1.00 0.00 H new ATOM 0 HH TYR A 31 11.934 -1.484 5.085 1.00 0.00 H new ATOM 422 N ALA A 32 6.564 -0.609 2.088 1.00 0.00 N ATOM 423 CA ALA A 32 7.323 -0.937 0.845 1.00 0.00 C ATOM 424 C ALA A 32 8.723 -1.444 1.205 1.00 0.00 C ATOM 425 O ALA A 32 9.478 -0.775 1.888 1.00 0.00 O ATOM 426 CB ALA A 32 7.405 0.380 0.068 1.00 0.00 C ATOM 0 H ALA A 32 6.546 0.381 2.334 1.00 0.00 H new ATOM 0 HA ALA A 32 6.843 -1.720 0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.951 0.220 -0.862 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.399 0.733 -0.158 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.924 1.126 0.670 1.00 0.00 H new