USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 8 CYS SG : rot 174:sc= 0.0031 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -4.67! USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.51! C(o=-14!,f=-14!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.57 K(o=-14,f=-23!) USER MOD Single : A 5 SER OG : rot 37:sc= 0.00816 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00577 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 48:sc= 0.0335 USER MOD Single : A 19 GLN : amide:sc= 0.0201 K(o=0.02,f=-4.2!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N SER A 5 8.633 -9.008 1.497 1.00 0.00 N ATOM 84 CA SER A 5 7.657 -8.234 2.306 1.00 0.00 C ATOM 85 C SER A 5 7.100 -6.987 1.598 1.00 0.00 C ATOM 86 O SER A 5 7.535 -6.624 0.506 1.00 0.00 O ATOM 87 CB SER A 5 8.234 -7.830 3.672 1.00 0.00 C ATOM 88 OG SER A 5 8.472 -8.996 4.463 1.00 0.00 O ATOM 0 HA SER A 5 6.823 -8.921 2.450 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.163 -7.277 3.535 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.541 -7.165 4.187 1.00 0.00 H new ATOM 0 HG SER A 5 8.791 -9.722 3.888 1.00 0.00 H new ATOM 94 N TYR A 6 5.956 -6.522 2.095 1.00 0.00 N ATOM 95 CA TYR A 6 5.379 -5.232 1.683 1.00 0.00 C ATOM 96 C TYR A 6 5.168 -4.266 2.852 1.00 0.00 C ATOM 97 O TYR A 6 4.935 -4.665 3.995 1.00 0.00 O ATOM 98 CB TYR A 6 4.053 -5.428 0.944 1.00 0.00 C ATOM 99 CG TYR A 6 4.245 -6.021 -0.450 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.518 -5.167 -1.510 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.938 -7.355 -0.689 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.460 -5.637 -2.815 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.877 -7.829 -1.994 1.00 0.00 C ATOM 104 CZ TYR A 6 4.129 -6.963 -3.055 1.00 0.00 C ATOM 105 OH TYR A 6 3.979 -7.390 -4.335 1.00 0.00 O ATOM 0 H TYR A 6 5.401 -7.021 2.791 1.00 0.00 H new ATOM 0 HA TYR A 6 6.112 -4.785 1.012 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.408 -6.084 1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.542 -4.469 0.861 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.776 -4.136 -1.319 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.747 -8.023 0.138 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.672 -4.973 -3.640 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.635 -8.864 -2.184 1.00 0.00 H new ATOM 0 HH TYR A 6 3.749 -8.343 -4.337 1.00 0.00 H new ATOM 115 N THR A 7 5.304 -2.991 2.508 1.00 0.00 N ATOM 116 CA THR A 7 5.148 -1.853 3.431 1.00 0.00 C ATOM 117 C THR A 7 4.264 -0.770 2.793 1.00 0.00 C ATOM 118 O THR A 7 4.361 -0.521 1.589 1.00 0.00 O ATOM 119 CB THR A 7 6.548 -1.337 3.827 1.00 0.00 C ATOM 120 OG1 THR A 7 7.184 -2.373 4.577 1.00 0.00 O ATOM 121 CG2 THR A 7 6.571 -0.045 4.652 1.00 0.00 C ATOM 0 H THR A 7 5.532 -2.703 1.556 1.00 0.00 H new ATOM 0 HA THR A 7 4.639 -2.163 4.344 1.00 0.00 H new ATOM 0 HB THR A 7 7.062 -1.087 2.899 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.080 -2.080 4.845 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.603 0.226 4.874 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.099 0.757 4.085 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.027 -0.199 5.584 1.00 0.00 H new ATOM 129 N CYS A 8 3.473 -0.102 3.631 1.00 0.00 N ATOM 130 CA CYS A 8 2.648 1.008 3.184 1.00 0.00 C ATOM 131 C CYS A 8 3.515 2.268 3.153 1.00 0.00 C ATOM 132 O CYS A 8 4.245 2.547 4.103 1.00 0.00 O ATOM 133 CB CYS A 8 1.412 1.186 4.066 1.00 0.00 C ATOM 134 SG CYS A 8 0.484 2.678 3.550 1.00 0.00 S ATOM 0 H CYS A 8 3.389 -0.315 4.625 1.00 0.00 H new ATOM 0 HA CYS A 8 2.270 0.804 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.773 0.306 3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.710 1.276 5.110 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.629 2.750 4.219 1.00 0.00 H new ATOM 139 N SER A 9 3.462 2.972 2.027 1.00 0.00 N ATOM 140 CA SER A 9 4.163 4.262 1.839 1.00 0.00 C ATOM 141 C SER A 9 3.405 5.489 2.388 1.00 0.00 C ATOM 142 O SER A 9 3.635 6.623 1.973 1.00 0.00 O ATOM 143 CB SER A 9 4.488 4.433 0.350 1.00 0.00 C ATOM 144 OG SER A 9 3.293 4.314 -0.429 1.00 0.00 O ATOM 0 H SER A 9 2.932 2.673 1.208 1.00 0.00 H new ATOM 0 HA SER A 9 5.077 4.219 2.432 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.948 5.406 0.179 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.212 3.680 0.038 1.00 0.00 H new ATOM 0 HG SER A 9 3.509 4.426 -1.378 1.00 0.00 H new ATOM 150 N PHE A 10 2.500 5.221 3.330 1.00 0.00 N ATOM 151 CA PHE A 10 1.699 6.247 4.030 1.00 0.00 C ATOM 152 C PHE A 10 1.856 6.212 5.561 1.00 0.00 C ATOM 153 O PHE A 10 2.094 7.248 6.177 1.00 0.00 O ATOM 154 CB PHE A 10 0.225 6.064 3.656 1.00 0.00 C ATOM 155 CG PHE A 10 -0.411 7.340 3.112 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.392 7.586 1.745 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.109 8.186 3.966 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.091 8.670 1.226 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.811 9.268 3.445 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.804 9.508 2.076 1.00 0.00 C ATOM 0 H PHE A 10 2.293 4.271 3.639 1.00 0.00 H new ATOM 0 HA PHE A 10 2.069 7.220 3.708 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.140 5.274 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.329 5.733 4.534 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.165 6.936 1.086 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.106 8.004 5.031 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.080 8.861 0.163 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.362 9.922 4.105 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.353 10.346 1.672 1.00 0.00 H new ATOM 170 N CYS A 11 1.714 5.022 6.152 1.00 0.00 N ATOM 171 CA CYS A 11 1.774 4.850 7.593 1.00 0.00 C ATOM 172 C CYS A 11 2.970 3.952 7.920 1.00 0.00 C ATOM 173 O CYS A 11 3.212 3.635 9.083 1.00 0.00 O ATOM 174 CB CYS A 11 0.466 4.285 8.151 1.00 0.00 C ATOM 175 SG CYS A 11 0.314 2.513 7.715 1.00 0.00 S ATOM 0 H CYS A 11 1.554 4.155 5.638 1.00 0.00 H new ATOM 0 HA CYS A 11 1.907 5.820 8.072 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.441 4.405 9.234 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.381 4.841 7.749 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.367 1.897 8.635 1.00 0.00 H new ATOM 180 N LYS A 12 3.802 3.590 6.936 1.00 0.00 N ATOM 181 CA LYS A 12 4.984 2.697 7.071 1.00 0.00 C ATOM 182 C LYS A 12 4.727 1.292 7.674 1.00 0.00 C ATOM 183 O LYS A 12 5.651 0.588 8.081 1.00 0.00 O ATOM 184 CB LYS A 12 6.094 3.449 7.827 1.00 0.00 C ATOM 185 CG LYS A 12 7.507 3.117 7.326 1.00 0.00 C ATOM 186 CD LYS A 12 7.849 3.748 5.970 1.00 0.00 C ATOM 187 CE LYS A 12 8.012 5.270 6.059 1.00 0.00 C ATOM 188 NZ LYS A 12 8.438 5.843 4.775 1.00 0.00 N ATOM 0 H LYS A 12 3.674 3.919 5.979 1.00 0.00 H new ATOM 0 HA LYS A 12 5.293 2.461 6.053 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.926 4.522 7.732 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.027 3.209 8.888 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.233 3.454 8.066 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.610 2.035 7.248 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.771 3.308 5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.063 3.511 5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.068 5.721 6.364 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.745 5.514 6.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.538 6.874 4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.351 5.431 4.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.726 5.631 4.047 1.00 0.00 H new ATOM 202 N ARG A 13 3.485 0.820 7.560 1.00 0.00 N ATOM 203 CA ARG A 13 3.055 -0.513 8.040 1.00 0.00 C ATOM 204 C ARG A 13 3.700 -1.675 7.273 1.00 0.00 C ATOM 205 O ARG A 13 3.994 -1.550 6.086 1.00 0.00 O ATOM 206 CB ARG A 13 1.534 -0.602 7.930 1.00 0.00 C ATOM 207 CG ARG A 13 0.887 -0.838 9.296 1.00 0.00 C ATOM 208 CD ARG A 13 0.704 -2.330 9.576 1.00 0.00 C ATOM 209 NE ARG A 13 -0.738 -2.624 9.554 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.312 -3.828 9.610 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.616 -4.954 9.540 1.00 0.00 N ATOM 212 NH2 ARG A 13 -2.632 -3.919 9.657 1.00 0.00 N ATOM 0 H ARG A 13 2.731 1.353 7.127 1.00 0.00 H new ATOM 0 HA ARG A 13 3.384 -0.611 9.075 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.145 0.319 7.496 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.264 -1.412 7.253 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.506 -0.393 10.075 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.081 -0.338 9.333 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.226 -2.925 8.826 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.131 -2.591 10.544 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.366 -1.823 9.489 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.398 -4.921 9.439 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.095 -5.853 9.587 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.202 -3.073 9.650 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.079 -4.835 9.700 1.00 0.00 H new ATOM 226 N GLU A 14 3.798 -2.825 7.938 1.00 0.00 N ATOM 227 CA GLU A 14 4.472 -4.020 7.389 1.00 0.00 C ATOM 228 C GLU A 14 3.556 -5.247 7.276 1.00 0.00 C ATOM 229 O GLU A 14 2.738 -5.509 8.158 1.00 0.00 O ATOM 230 CB GLU A 14 5.762 -4.314 8.176 1.00 0.00 C ATOM 231 CG GLU A 14 5.611 -4.503 9.693 1.00 0.00 C ATOM 232 CD GLU A 14 5.468 -5.972 10.105 1.00 0.00 C ATOM 233 OE1 GLU A 14 6.526 -6.620 10.253 1.00 0.00 O ATOM 234 OE2 GLU A 14 4.314 -6.421 10.270 1.00 0.00 O ATOM 0 H GLU A 14 3.415 -2.963 8.873 1.00 0.00 H new ATOM 0 HA GLU A 14 4.745 -3.789 6.359 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.216 -5.215 7.763 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.462 -3.497 8.002 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.479 -4.074 10.195 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.738 -3.949 10.037 1.00 0.00 H new ATOM 241 N PHE A 15 3.678 -5.910 6.126 1.00 0.00 N ATOM 242 CA PHE A 15 2.924 -7.124 5.743 1.00 0.00 C ATOM 243 C PHE A 15 3.442 -7.785 4.460 1.00 0.00 C ATOM 244 O PHE A 15 3.392 -7.213 3.375 1.00 0.00 O ATOM 245 CB PHE A 15 1.413 -6.867 5.559 1.00 0.00 C ATOM 246 CG PHE A 15 1.021 -5.449 5.120 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.613 -4.848 4.010 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.392 -4.648 6.065 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.677 -3.465 3.908 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.424 -3.267 5.948 1.00 0.00 C ATOM 251 CZ PHE A 15 1.097 -2.676 4.888 1.00 0.00 C ATOM 0 H PHE A 15 4.329 -5.611 5.400 1.00 0.00 H new ATOM 0 HA PHE A 15 3.083 -7.796 6.586 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.032 -7.573 4.821 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.910 -7.087 6.501 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.025 -5.463 3.224 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.125 -5.104 6.896 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.177 -3.006 3.068 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.075 -2.651 6.682 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.169 -1.600 4.827 1.00 0.00 H new ATOM 261 N ARG A 16 4.056 -8.957 4.596 1.00 0.00 N ATOM 262 CA ARG A 16 4.383 -9.791 3.420 1.00 0.00 C ATOM 263 C ARG A 16 3.125 -10.326 2.696 1.00 0.00 C ATOM 264 O ARG A 16 3.097 -10.427 1.470 1.00 0.00 O ATOM 265 CB ARG A 16 5.339 -10.915 3.841 1.00 0.00 C ATOM 266 CG ARG A 16 5.900 -11.684 2.641 1.00 0.00 C ATOM 267 CD ARG A 16 7.052 -12.601 3.049 1.00 0.00 C ATOM 268 NE ARG A 16 7.422 -13.442 1.898 1.00 0.00 N ATOM 269 CZ ARG A 16 8.524 -14.184 1.770 1.00 0.00 C ATOM 270 NH1 ARG A 16 9.564 -14.061 2.583 1.00 0.00 N ATOM 271 NH2 ARG A 16 8.672 -14.956 0.705 1.00 0.00 N ATOM 0 H ARG A 16 4.338 -9.356 5.491 1.00 0.00 H new ATOM 0 HA ARG A 16 4.886 -9.163 2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.163 -10.491 4.415 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.814 -11.607 4.500 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.107 -12.276 2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.246 -10.979 1.885 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.908 -12.009 3.374 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.757 -13.225 3.893 1.00 0.00 H new ATOM 0 HE ARG A 16 6.767 -13.459 1.116 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.541 -13.379 3.341 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.387 -14.648 2.450 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.946 -14.981 -0.011 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.512 -15.526 0.601 1.00 0.00 H new ATOM 285 N SER A 17 2.060 -10.559 3.464 1.00 0.00 N ATOM 286 CA SER A 17 0.785 -11.123 2.978 1.00 0.00 C ATOM 287 C SER A 17 -0.132 -10.114 2.268 1.00 0.00 C ATOM 288 O SER A 17 -0.582 -9.116 2.836 1.00 0.00 O ATOM 289 CB SER A 17 0.040 -11.811 4.129 1.00 0.00 C ATOM 290 OG SER A 17 -0.094 -10.926 5.248 1.00 0.00 O ATOM 0 H SER A 17 2.052 -10.359 4.464 1.00 0.00 H new ATOM 0 HA SER A 17 1.055 -11.852 2.214 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.946 -12.130 3.791 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.579 -12.709 4.432 1.00 0.00 H new ATOM 0 HG SER A 17 -0.420 -10.055 4.939 1.00 0.00 H new ATOM 296 N ALA A 18 -0.497 -10.500 1.047 1.00 0.00 N ATOM 297 CA ALA A 18 -1.439 -9.751 0.183 1.00 0.00 C ATOM 298 C ALA A 18 -2.792 -9.429 0.848 1.00 0.00 C ATOM 299 O ALA A 18 -3.261 -8.298 0.736 1.00 0.00 O ATOM 300 CB ALA A 18 -1.662 -10.526 -1.118 1.00 0.00 C ATOM 0 H ALA A 18 -0.147 -11.354 0.613 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.973 -8.786 -0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.355 -9.976 -1.755 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.711 -10.648 -1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.079 -11.507 -0.890 1.00 0.00 H new ATOM 306 N GLN A 19 -3.338 -10.393 1.599 1.00 0.00 N ATOM 307 CA GLN A 19 -4.526 -10.195 2.464 1.00 0.00 C ATOM 308 C GLN A 19 -4.486 -8.894 3.284 1.00 0.00 C ATOM 309 O GLN A 19 -5.337 -8.025 3.105 1.00 0.00 O ATOM 310 CB GLN A 19 -4.700 -11.374 3.432 1.00 0.00 C ATOM 311 CG GLN A 19 -5.762 -12.378 2.973 1.00 0.00 C ATOM 312 CD GLN A 19 -5.321 -13.336 1.862 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.359 -13.137 1.129 1.00 0.00 O ATOM 314 NE2 GLN A 19 -6.003 -14.458 1.782 1.00 0.00 N ATOM 0 H GLN A 19 -2.970 -11.344 1.629 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.370 -10.129 1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.746 -11.889 3.543 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.972 -10.991 4.416 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.077 -12.967 3.834 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.636 -11.825 2.628 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.802 -14.614 2.396 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.733 -15.172 1.106 1.00 0.00 H new ATOM 323 N ALA A 20 -3.390 -8.720 4.022 1.00 0.00 N ATOM 324 CA ALA A 20 -3.182 -7.527 4.862 1.00 0.00 C ATOM 325 C ALA A 20 -2.922 -6.264 4.024 1.00 0.00 C ATOM 326 O ALA A 20 -3.711 -5.329 4.116 1.00 0.00 O ATOM 327 CB ALA A 20 -2.054 -7.786 5.863 1.00 0.00 C ATOM 0 H ALA A 20 -2.624 -9.392 4.059 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.102 -7.338 5.416 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.905 -6.900 6.481 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.318 -8.631 6.498 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.134 -8.011 5.324 1.00 0.00 H new ATOM 333 N LEU A 21 -2.052 -6.383 3.018 1.00 0.00 N ATOM 334 CA LEU A 21 -1.672 -5.274 2.112 1.00 0.00 C ATOM 335 C LEU A 21 -2.897 -4.619 1.435 1.00 0.00 C ATOM 336 O LEU A 21 -3.189 -3.450 1.688 1.00 0.00 O ATOM 337 CB LEU A 21 -0.728 -5.816 1.029 1.00 0.00 C ATOM 338 CG LEU A 21 0.322 -4.863 0.427 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.776 -5.457 -0.906 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.105 -3.403 0.233 1.00 0.00 C ATOM 0 H LEU A 21 -1.580 -7.261 2.799 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.181 -4.508 2.713 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.198 -6.671 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.343 -6.192 0.211 1.00 0.00 H new ATOM 0 HG LEU A 21 1.124 -4.796 1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.522 -4.805 -1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.211 -6.442 -0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.080 -5.549 -1.574 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.721 -2.836 -0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.962 -3.361 -0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.377 -2.972 1.197 1.00 0.00 H new ATOM 352 N GLY A 22 -3.666 -5.433 0.689 1.00 0.00 N ATOM 353 CA GLY A 22 -4.832 -4.967 -0.097 1.00 0.00 C ATOM 354 C GLY A 22 -5.872 -4.245 0.773 1.00 0.00 C ATOM 355 O GLY A 22 -6.102 -3.045 0.615 1.00 0.00 O ATOM 0 H GLY A 22 -3.499 -6.436 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.491 -4.295 -0.884 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.301 -5.820 -0.587 1.00 0.00 H new ATOM 359 N GLY A 23 -6.291 -4.959 1.829 1.00 0.00 N ATOM 360 CA GLY A 23 -7.223 -4.425 2.843 1.00 0.00 C ATOM 361 C GLY A 23 -6.697 -3.170 3.563 1.00 0.00 C ATOM 362 O GLY A 23 -7.476 -2.274 3.893 1.00 0.00 O ATOM 0 H GLY A 23 -5.997 -5.919 2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.172 -4.187 2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.425 -5.200 3.582 1.00 0.00 H new ATOM 366 N HIS A 24 -5.373 -3.055 3.677 1.00 0.00 N ATOM 367 CA HIS A 24 -4.753 -2.000 4.460 1.00 0.00 C ATOM 368 C HIS A 24 -4.904 -0.664 3.730 1.00 0.00 C ATOM 369 O HIS A 24 -5.054 0.380 4.364 1.00 0.00 O ATOM 370 CB HIS A 24 -3.296 -2.342 4.775 1.00 0.00 C ATOM 371 CG HIS A 24 -2.484 -1.171 5.276 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.778 -0.504 6.452 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.387 -0.557 4.748 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.891 0.468 6.614 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.030 0.433 5.557 1.00 0.00 N ATOM 0 H HIS A 24 -4.710 -3.688 3.231 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.260 -1.909 5.421 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.273 -3.134 5.524 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.825 -2.740 3.876 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.546 -0.723 7.086 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.892 -0.830 3.828 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.856 1.165 7.438 1.00 0.00 H new ATOM 383 N MET A 25 -4.675 -0.694 2.419 1.00 0.00 N ATOM 384 CA MET A 25 -4.816 0.502 1.569 1.00 0.00 C ATOM 385 C MET A 25 -6.260 1.026 1.482 1.00 0.00 C ATOM 386 O MET A 25 -6.468 2.237 1.401 1.00 0.00 O ATOM 387 CB MET A 25 -4.201 0.230 0.195 1.00 0.00 C ATOM 388 CG MET A 25 -3.387 1.449 -0.246 1.00 0.00 C ATOM 389 SD MET A 25 -2.006 1.867 0.882 1.00 0.00 S ATOM 390 CE MET A 25 -1.667 3.528 0.340 1.00 0.00 C ATOM 0 H MET A 25 -4.390 -1.533 1.914 1.00 0.00 H new ATOM 0 HA MET A 25 -4.264 1.314 2.042 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.562 -0.652 0.238 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.985 0.020 -0.532 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.986 1.265 -1.243 1.00 0.00 H new ATOM 0 HG3 MET A 25 -4.052 2.309 -0.324 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.845 3.941 0.925 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.392 3.518 -0.715 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.556 4.144 0.477 1.00 0.00 H new ATOM 400 N ASN A 26 -7.222 0.114 1.637 1.00 0.00 N ATOM 401 CA ASN A 26 -8.656 0.440 1.790 1.00 0.00 C ATOM 402 C ASN A 26 -8.949 1.324 3.019 1.00 0.00 C ATOM 403 O ASN A 26 -9.750 2.249 2.917 1.00 0.00 O ATOM 404 CB ASN A 26 -9.461 -0.867 1.826 1.00 0.00 C ATOM 405 CG ASN A 26 -10.976 -0.659 1.928 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.665 -0.338 0.971 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.528 -0.859 3.106 1.00 0.00 N ATOM 0 H ASN A 26 -7.032 -0.888 1.661 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.962 1.037 0.931 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.243 -1.442 0.926 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.128 -1.464 2.675 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.535 -0.746 3.223 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.949 -1.127 3.902 1.00 0.00 H new ATOM 414 N VAL A 27 -8.268 1.075 4.144 1.00 0.00 N ATOM 415 CA VAL A 27 -8.402 1.927 5.349 1.00 0.00 C ATOM 416 C VAL A 27 -7.850 3.364 5.162 1.00 0.00 C ATOM 417 O VAL A 27 -8.087 4.234 5.998 1.00 0.00 O ATOM 418 CB VAL A 27 -7.886 1.198 6.613 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.383 1.320 6.894 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.706 1.608 7.838 1.00 0.00 C ATOM 0 H VAL A 27 -7.619 0.296 4.253 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.468 2.090 5.509 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.029 0.139 6.397 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.137 0.770 7.803 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.821 0.906 6.056 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.121 2.370 7.023 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.330 1.087 8.718 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.620 2.684 7.990 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.752 1.346 7.680 1.00 0.00 H new ATOM 430 N HIS A 28 -6.945 3.515 4.193 1.00 0.00 N ATOM 431 CA HIS A 28 -6.413 4.802 3.780 1.00 0.00 C ATOM 432 C HIS A 28 -7.376 5.462 2.791 1.00 0.00 C ATOM 433 O HIS A 28 -8.230 6.256 3.185 1.00 0.00 O ATOM 434 CB HIS A 28 -4.998 4.651 3.218 1.00 0.00 C ATOM 435 CG HIS A 28 -3.995 4.124 4.216 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.523 4.880 5.275 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.380 2.909 4.306 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.662 4.143 5.964 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.574 2.924 5.361 1.00 0.00 N ATOM 0 H HIS A 28 -6.559 2.730 3.669 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.329 5.459 4.646 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.029 3.980 2.360 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.658 5.620 2.853 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.792 5.840 5.489 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.524 2.077 3.633 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.125 4.454 6.848 1.00 0.00 H new