USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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+ -164:sc= 1.23 (180deg=0.789) USER MOD Single : A 4 GLN : amide:sc= -0.175 K(o=-0.17,f=-0.96) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.345 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 34:sc= 0.225 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.595 -0.541 -0.488 1.00 61.42 N ATOM 2 CA ALA A 1 6.868 -1.116 0.637 1.00 41.11 C ATOM 3 C ALA A 1 5.740 -0.195 1.090 1.00 45.41 C ATOM 4 O ALA A 1 4.569 -0.451 0.815 1.00 53.32 O ATOM 5 CB ALA A 1 7.819 -1.397 1.791 1.00 15.03 C ATOM 0 H1 ALA A 1 8.165 -1.280 -0.947 1.00 61.42 H new ATOM 0 H2 ALA A 1 6.919 -0.149 -1.174 1.00 61.42 H new ATOM 0 H3 ALA A 1 8.221 0.216 -0.146 1.00 61.42 H new ATOM 0 HA ALA A 1 6.424 -2.056 0.309 1.00 41.11 H new ATOM 0 HB1 ALA A 1 7.263 -1.826 2.624 1.00 15.03 H new ATOM 0 HB2 ALA A 1 8.587 -2.100 1.467 1.00 15.03 H new ATOM 0 HB3 ALA A 1 8.290 -0.467 2.109 1.00 15.03 H new ATOM 11 N ALA A 2 6.103 0.878 1.786 1.00 35.12 N ATOM 12 CA ALA A 2 5.121 1.838 2.276 1.00 20.21 C ATOM 13 C ALA A 2 4.765 2.857 1.199 1.00 2.12 C ATOM 14 O ALA A 2 3.700 2.782 0.588 1.00 43.54 O ATOM 15 CB ALA A 2 5.646 2.541 3.519 1.00 53.41 C ATOM 0 H ALA A 2 7.069 1.104 2.023 1.00 35.12 H new ATOM 0 HA ALA A 2 4.214 1.293 2.536 1.00 20.21 H new ATOM 0 HB1 ALA A 2 4.903 3.255 3.874 1.00 53.41 H new ATOM 0 HB2 ALA A 2 5.843 1.804 4.298 1.00 53.41 H new ATOM 0 HB3 ALA A 2 6.569 3.068 3.277 1.00 53.41 H new ATOM 21 N GLY A 3 5.664 3.810 0.973 1.00 40.52 N ATOM 22 CA GLY A 3 5.425 4.832 -0.030 1.00 65.11 C ATOM 23 C GLY A 3 6.686 5.588 -0.399 1.00 64.22 C ATOM 24 O GLY A 3 7.736 4.985 -0.622 1.00 33.40 O ATOM 0 H GLY A 3 6.553 3.893 1.466 1.00 40.52 H new ATOM 0 HA2 GLY A 3 5.008 4.369 -0.924 1.00 65.11 H new ATOM 0 HA3 GLY A 3 4.679 5.535 0.342 1.00 65.11 H new ATOM 28 N GLN A 4 6.583 6.911 -0.466 1.00 2.24 N ATOM 29 CA GLN A 4 7.725 7.750 -0.813 1.00 35.50 C ATOM 30 C GLN A 4 8.496 8.164 0.436 1.00 72.21 C ATOM 31 O GLN A 4 7.909 8.391 1.494 1.00 13.02 O ATOM 32 CB GLN A 4 7.259 8.992 -1.575 1.00 32.44 C ATOM 33 CG GLN A 4 6.299 8.683 -2.713 1.00 4.22 C ATOM 34 CD GLN A 4 6.637 9.440 -3.982 1.00 65.12 C ATOM 35 OE1 GLN A 4 7.808 9.656 -4.297 1.00 2.24 O ATOM 36 NE2 GLN A 4 5.611 9.847 -4.720 1.00 63.11 N ATOM 0 H GLN A 4 5.721 7.425 -0.285 1.00 2.24 H new ATOM 0 HA GLN A 4 8.390 7.169 -1.452 1.00 35.50 H new ATOM 0 HB2 GLN A 4 6.775 9.675 -0.878 1.00 32.44 H new ATOM 0 HB3 GLN A 4 8.130 9.510 -1.976 1.00 32.44 H new ATOM 0 HG2 GLN A 4 6.316 7.612 -2.917 1.00 4.22 H new ATOM 0 HG3 GLN A 4 5.284 8.933 -2.405 1.00 4.22 H new ATOM 0 HE21 GLN A 4 4.657 9.646 -4.421 1.00 63.11 H new ATOM 0 HE22 GLN A 4 5.777 10.360 -5.586 1.00 63.11 H new ATOM 45 N CYS A 5 9.815 8.260 0.306 1.00 73.11 N ATOM 46 CA CYS A 5 10.668 8.646 1.423 1.00 34.15 C ATOM 47 C CYS A 5 10.425 10.101 1.815 1.00 24.45 C ATOM 48 O CYS A 5 9.986 10.910 0.998 1.00 4.00 O ATOM 49 CB CYS A 5 12.140 8.442 1.062 1.00 23.05 C ATOM 50 SG CYS A 5 12.525 6.782 0.417 1.00 53.52 S ATOM 0 H CYS A 5 10.316 8.075 -0.563 1.00 73.11 H new ATOM 0 HA CYS A 5 10.419 8.012 2.274 1.00 34.15 H new ATOM 0 HB2 CYS A 5 12.427 9.185 0.318 1.00 23.05 H new ATOM 0 HB3 CYS A 5 12.749 8.626 1.947 1.00 23.05 H new ATOM 55 N TYR A 6 10.715 10.425 3.071 1.00 54.14 N ATOM 56 CA TYR A 6 10.526 11.781 3.572 1.00 5.23 C ATOM 57 C TYR A 6 11.854 12.531 3.626 1.00 0.05 C ATOM 58 O TYR A 6 12.774 12.137 4.344 1.00 73.44 O ATOM 59 CB TYR A 6 9.889 11.749 4.962 1.00 12.43 C ATOM 60 CG TYR A 6 9.276 13.068 5.378 1.00 62.23 C ATOM 61 CD1 TYR A 6 8.357 13.717 4.563 1.00 72.20 C ATOM 62 CD2 TYR A 6 9.616 13.664 6.586 1.00 62.00 C ATOM 63 CE1 TYR A 6 7.795 14.922 4.938 1.00 24.24 C ATOM 64 CE2 TYR A 6 9.059 14.868 6.970 1.00 14.12 C ATOM 65 CZ TYR A 6 8.149 15.493 6.143 1.00 41.32 C ATOM 66 OH TYR A 6 7.591 16.693 6.521 1.00 31.10 O ATOM 0 H TYR A 6 11.081 9.768 3.760 1.00 54.14 H new ATOM 0 HA TYR A 6 9.860 12.305 2.887 1.00 5.23 H new ATOM 0 HB2 TYR A 6 9.119 10.978 4.982 1.00 12.43 H new ATOM 0 HB3 TYR A 6 10.646 11.463 5.693 1.00 12.43 H new ATOM 0 HD1 TYR A 6 8.077 13.272 3.620 1.00 72.20 H new ATOM 0 HD2 TYR A 6 10.328 13.177 7.236 1.00 62.00 H new ATOM 0 HE1 TYR A 6 7.083 15.414 4.292 1.00 24.24 H new ATOM 0 HE2 TYR A 6 9.334 15.318 7.913 1.00 14.12 H new ATOM 0 HH TYR A 6 7.945 16.957 7.396 1.00 31.10 H new ATOM 76 N ARG A 7 11.945 13.615 2.863 1.00 2.22 N ATOM 77 CA ARG A 7 13.159 14.421 2.823 1.00 44.11 C ATOM 78 C ARG A 7 14.391 13.539 2.641 1.00 44.42 C ATOM 79 O ARG A 7 15.458 13.826 3.182 1.00 43.51 O ATOM 80 CB ARG A 7 13.293 15.244 4.105 1.00 4.52 C ATOM 81 CG ARG A 7 14.225 16.438 3.968 1.00 30.34 C ATOM 82 CD ARG A 7 14.287 17.246 5.255 1.00 40.43 C ATOM 83 NE ARG A 7 15.346 18.251 5.219 1.00 43.11 N ATOM 84 CZ ARG A 7 15.233 19.417 4.592 1.00 34.14 C ATOM 85 NH1 ARG A 7 14.112 19.723 3.953 1.00 1.11 N ATOM 86 NH2 ARG A 7 16.241 20.279 4.605 1.00 51.41 N ATOM 0 H ARG A 7 11.193 13.955 2.264 1.00 2.22 H new ATOM 0 HA ARG A 7 13.088 15.097 1.971 1.00 44.11 H new ATOM 0 HB2 ARG A 7 12.306 15.597 4.405 1.00 4.52 H new ATOM 0 HB3 ARG A 7 13.658 14.599 4.904 1.00 4.52 H new ATOM 0 HG2 ARG A 7 15.225 16.092 3.705 1.00 30.34 H new ATOM 0 HG3 ARG A 7 13.884 17.076 3.153 1.00 30.34 H new ATOM 0 HD2 ARG A 7 13.328 17.736 5.422 1.00 40.43 H new ATOM 0 HD3 ARG A 7 14.453 16.574 6.097 1.00 40.43 H new ATOM 0 HE ARG A 7 16.221 18.047 5.702 1.00 43.11 H new ATOM 0 HH11 ARG A 7 13.335 19.063 3.942 1.00 1.11 H new ATOM 0 HH12 ARG A 7 14.027 20.619 3.472 1.00 1.11 H new ATOM 0 HH21 ARG A 7 17.104 20.047 5.097 1.00 51.41 H new ATOM 0 HH22 ARG A 7 16.153 21.174 4.123 1.00 51.41 H new ATOM 100 N GLY A 8 14.235 12.464 1.875 1.00 63.22 N ATOM 101 CA GLY A 8 15.342 11.556 1.636 1.00 43.54 C ATOM 102 C GLY A 8 15.625 10.660 2.825 1.00 0.51 C ATOM 103 O GLY A 8 16.775 10.302 3.082 1.00 53.53 O ATOM 0 H GLY A 8 13.362 12.205 1.416 1.00 63.22 H new ATOM 0 HA2 GLY A 8 15.120 10.939 0.765 1.00 43.54 H new ATOM 0 HA3 GLY A 8 16.236 12.133 1.399 1.00 43.54 H new ATOM 107 N ARG A 9 14.574 10.299 3.554 1.00 25.42 N ATOM 108 CA ARG A 9 14.716 9.441 4.725 1.00 11.40 C ATOM 109 C ARG A 9 13.425 8.674 4.996 1.00 62.22 C ATOM 110 O ARG A 9 12.333 9.240 4.952 1.00 34.10 O ATOM 111 CB ARG A 9 15.093 10.275 5.951 1.00 31.12 C ATOM 112 CG ARG A 9 15.852 9.492 7.010 1.00 72.30 C ATOM 113 CD ARG A 9 17.354 9.686 6.877 1.00 61.15 C ATOM 114 NE ARG A 9 18.004 9.834 8.176 1.00 44.12 N ATOM 115 CZ ARG A 9 17.869 10.907 8.947 1.00 3.12 C ATOM 116 NH1 ARG A 9 17.111 11.920 8.552 1.00 10.41 N ATOM 117 NH2 ARG A 9 18.493 10.968 10.117 1.00 61.33 N ATOM 0 H ARG A 9 13.616 10.587 3.355 1.00 25.42 H new ATOM 0 HA ARG A 9 15.510 8.722 4.524 1.00 11.40 H new ATOM 0 HB2 ARG A 9 15.701 11.121 5.631 1.00 31.12 H new ATOM 0 HB3 ARG A 9 14.185 10.684 6.395 1.00 31.12 H new ATOM 0 HG2 ARG A 9 15.529 9.811 8.001 1.00 72.30 H new ATOM 0 HG3 ARG A 9 15.612 8.432 6.922 1.00 72.30 H new ATOM 0 HD2 ARG A 9 17.784 8.834 6.351 1.00 61.15 H new ATOM 0 HD3 ARG A 9 17.553 10.569 6.269 1.00 61.15 H new ATOM 0 HE ARG A 9 18.594 9.072 8.510 1.00 44.12 H new ATOM 0 HH11 ARG A 9 16.629 11.877 7.654 1.00 10.41 H new ATOM 0 HH12 ARG A 9 17.009 12.743 9.146 1.00 10.41 H new ATOM 0 HH21 ARG A 9 19.077 10.190 10.425 1.00 61.33 H new ATOM 0 HH22 ARG A 9 18.389 11.793 10.708 1.00 61.33 H new ATOM 131 N CYS A 10 13.559 7.382 5.275 1.00 20.42 N ATOM 132 CA CYS A 10 12.405 6.535 5.552 1.00 11.12 C ATOM 133 C CYS A 10 12.246 6.306 7.052 1.00 22.54 C ATOM 134 O CYS A 10 13.063 6.764 7.851 1.00 41.11 O ATOM 135 CB CYS A 10 12.546 5.193 4.832 1.00 60.32 C ATOM 136 SG CYS A 10 12.452 5.310 3.016 1.00 31.43 S ATOM 0 H CYS A 10 14.456 6.898 5.315 1.00 20.42 H new ATOM 0 HA CYS A 10 11.515 7.045 5.184 1.00 11.12 H new ATOM 0 HB2 CYS A 10 13.500 4.743 5.108 1.00 60.32 H new ATOM 0 HB3 CYS A 10 11.763 4.520 5.183 1.00 60.32 H new ATOM 141 N SER A 11 11.189 5.592 7.428 1.00 42.32 N ATOM 142 CA SER A 11 10.921 5.304 8.832 1.00 52.41 C ATOM 143 C SER A 11 12.016 4.424 9.425 1.00 64.31 C ATOM 144 O SER A 11 12.600 3.590 8.734 1.00 31.41 O ATOM 145 CB SER A 11 9.562 4.618 8.983 1.00 53.50 C ATOM 146 OG SER A 11 9.083 4.723 10.313 1.00 72.34 O ATOM 0 H SER A 11 10.505 5.203 6.780 1.00 42.32 H new ATOM 0 HA SER A 11 10.906 6.249 9.375 1.00 52.41 H new ATOM 0 HB2 SER A 11 8.845 5.070 8.298 1.00 53.50 H new ATOM 0 HB3 SER A 11 9.649 3.567 8.706 1.00 53.50 H new ATOM 0 HG SER A 11 8.212 4.278 10.383 1.00 72.34 H new ATOM 152 N GLY A 12 12.290 4.617 10.712 1.00 64.53 N ATOM 153 CA GLY A 12 13.315 3.833 11.377 1.00 0.54 C ATOM 154 C GLY A 12 13.127 2.343 11.177 1.00 62.20 C ATOM 155 O GLY A 12 12.281 1.724 11.822 1.00 43.43 O ATOM 0 H GLY A 12 11.821 5.301 11.305 1.00 64.53 H new ATOM 0 HA2 GLY A 12 14.294 4.126 10.999 1.00 0.54 H new ATOM 0 HA3 GLY A 12 13.305 4.057 12.444 1.00 0.54 H new ATOM 159 N GLY A 13 13.918 1.764 10.278 1.00 33.53 N ATOM 160 CA GLY A 13 13.817 0.341 10.009 1.00 23.04 C ATOM 161 C GLY A 13 13.836 0.029 8.526 1.00 31.42 C ATOM 162 O GLY A 13 14.394 -0.985 8.105 1.00 71.44 O ATOM 0 H GLY A 13 14.626 2.254 9.732 1.00 33.53 H new ATOM 0 HA2 GLY A 13 14.642 -0.177 10.497 1.00 23.04 H new ATOM 0 HA3 GLY A 13 12.896 -0.044 10.446 1.00 23.04 H new ATOM 166 N LEU A 14 13.224 0.900 7.732 1.00 34.11 N ATOM 167 CA LEU A 14 13.170 0.711 6.286 1.00 4.45 C ATOM 168 C LEU A 14 14.311 1.454 5.598 1.00 11.31 C ATOM 169 O LEU A 14 15.066 2.186 6.239 1.00 13.21 O ATOM 170 CB LEU A 14 11.827 1.196 5.738 1.00 31.34 C ATOM 171 CG LEU A 14 10.626 0.288 6.007 1.00 11.10 C ATOM 172 CD1 LEU A 14 9.342 0.946 5.526 1.00 72.43 C ATOM 173 CD2 LEU A 14 10.819 -1.064 5.336 1.00 32.23 C ATOM 0 H LEU A 14 12.758 1.744 8.064 1.00 34.11 H new ATOM 0 HA LEU A 14 13.276 -0.354 6.079 1.00 4.45 H new ATOM 0 HB2 LEU A 14 11.617 2.178 6.162 1.00 31.34 H new ATOM 0 HB3 LEU A 14 11.923 1.328 4.660 1.00 31.34 H new ATOM 0 HG LEU A 14 10.548 0.129 7.083 1.00 11.10 H new ATOM 0 HD11 LEU A 14 8.498 0.286 5.725 1.00 72.43 H new ATOM 0 HD12 LEU A 14 9.197 1.889 6.053 1.00 72.43 H new ATOM 0 HD13 LEU A 14 9.409 1.135 4.455 1.00 72.43 H new ATOM 0 HD21 LEU A 14 9.955 -1.697 5.538 1.00 32.23 H new ATOM 0 HD22 LEU A 14 10.923 -0.925 4.260 1.00 32.23 H new ATOM 0 HD23 LEU A 14 11.717 -1.540 5.729 1.00 32.23 H new ATOM 185 N CYS A 15 14.430 1.263 4.289 1.00 75.15 N ATOM 186 CA CYS A 15 15.476 1.916 3.512 1.00 63.55 C ATOM 187 C CYS A 15 14.889 2.624 2.294 1.00 33.13 C ATOM 188 O CYS A 15 13.876 2.194 1.741 1.00 43.14 O ATOM 189 CB CYS A 15 16.522 0.892 3.064 1.00 32.02 C ATOM 190 SG CYS A 15 17.585 0.278 4.410 1.00 12.22 S ATOM 0 H CYS A 15 13.814 0.660 3.743 1.00 75.15 H new ATOM 0 HA CYS A 15 15.954 2.661 4.148 1.00 63.55 H new ATOM 0 HB2 CYS A 15 16.012 0.046 2.603 1.00 32.02 H new ATOM 0 HB3 CYS A 15 17.150 1.343 2.296 1.00 32.02 H new ATOM 195 N CYS A 16 15.531 3.712 1.883 1.00 70.13 N ATOM 196 CA CYS A 16 15.074 4.481 0.732 1.00 54.12 C ATOM 197 C CYS A 16 15.628 3.900 -0.566 1.00 3.32 C ATOM 198 O CYS A 16 16.837 3.717 -0.709 1.00 20.40 O ATOM 199 CB CYS A 16 15.496 5.945 0.870 1.00 41.02 C ATOM 200 SG CYS A 16 14.526 7.099 -0.153 1.00 34.41 S ATOM 0 H CYS A 16 16.370 4.081 2.330 1.00 70.13 H new ATOM 0 HA CYS A 16 13.986 4.425 0.699 1.00 54.12 H new ATOM 0 HB2 CYS A 16 15.407 6.240 1.915 1.00 41.02 H new ATOM 0 HB3 CYS A 16 16.549 6.035 0.602 1.00 41.02 H new ATOM 205 N SER A 17 14.736 3.614 -1.508 1.00 61.24 N ATOM 206 CA SER A 17 15.135 3.051 -2.793 1.00 22.31 C ATOM 207 C SER A 17 15.608 4.147 -3.743 1.00 64.30 C ATOM 208 O SER A 17 15.442 5.336 -3.470 1.00 64.24 O ATOM 209 CB SER A 17 13.970 2.283 -3.421 1.00 44.23 C ATOM 210 OG SER A 17 13.068 3.165 -4.067 1.00 63.43 O ATOM 0 H SER A 17 13.732 3.763 -1.406 1.00 61.24 H new ATOM 0 HA SER A 17 15.963 2.363 -2.619 1.00 22.31 H new ATOM 0 HB2 SER A 17 14.353 1.559 -4.140 1.00 44.23 H new ATOM 0 HB3 SER A 17 13.444 1.720 -2.650 1.00 44.23 H new ATOM 0 HG SER A 17 12.333 2.650 -4.462 1.00 63.43 H new ATOM 216 N LYS A 18 16.199 3.737 -4.861 1.00 2.54 N ATOM 217 CA LYS A 18 16.696 4.682 -5.854 1.00 5.12 C ATOM 218 C LYS A 18 15.543 5.391 -6.556 1.00 73.22 C ATOM 219 O LYS A 18 15.751 6.351 -7.298 1.00 70.24 O ATOM 220 CB LYS A 18 17.568 3.959 -6.884 1.00 12.54 C ATOM 221 CG LYS A 18 18.650 4.837 -7.488 1.00 10.41 C ATOM 222 CD LYS A 18 19.958 4.080 -7.647 1.00 11.50 C ATOM 223 CE LYS A 18 21.155 4.963 -7.329 1.00 11.15 C ATOM 224 NZ LYS A 18 21.434 5.012 -5.867 1.00 4.44 N ATOM 0 H LYS A 18 16.345 2.757 -5.102 1.00 2.54 H new ATOM 0 HA LYS A 18 17.298 5.430 -5.338 1.00 5.12 H new ATOM 0 HB2 LYS A 18 18.035 3.095 -6.410 1.00 12.54 H new ATOM 0 HB3 LYS A 18 16.932 3.579 -7.683 1.00 12.54 H new ATOM 0 HG2 LYS A 18 18.321 5.205 -8.460 1.00 10.41 H new ATOM 0 HG3 LYS A 18 18.808 5.709 -6.854 1.00 10.41 H new ATOM 0 HD2 LYS A 18 19.960 3.212 -6.988 1.00 11.50 H new ATOM 0 HD3 LYS A 18 20.041 3.706 -8.667 1.00 11.50 H new ATOM 0 HE2 LYS A 18 22.033 4.587 -7.854 1.00 11.15 H new ATOM 0 HE3 LYS A 18 20.970 5.972 -7.698 1.00 11.15 H new ATOM 0 HZ1 LYS A 18 22.257 5.624 -5.691 1.00 4.44 H new ATOM 0 HZ2 LYS A 18 20.605 5.394 -5.368 1.00 4.44 H new ATOM 0 HZ3 LYS A 18 21.635 4.053 -5.520 1.00 4.44 H new ATOM 238 N TYR A 19 14.327 4.913 -6.316 1.00 70.41 N ATOM 239 CA TYR A 19 13.140 5.500 -6.927 1.00 3.24 C ATOM 240 C TYR A 19 12.419 6.417 -5.943 1.00 40.04 C ATOM 241 O TYR A 19 11.343 6.937 -6.236 1.00 62.14 O ATOM 242 CB TYR A 19 12.191 4.401 -7.407 1.00 10.21 C ATOM 243 CG TYR A 19 12.469 3.935 -8.818 1.00 23.30 C ATOM 244 CD1 TYR A 19 12.082 4.698 -9.912 1.00 61.03 C ATOM 245 CD2 TYR A 19 13.121 2.731 -9.057 1.00 35.44 C ATOM 246 CE1 TYR A 19 12.334 4.275 -11.203 1.00 53.11 C ATOM 247 CE2 TYR A 19 13.378 2.301 -10.344 1.00 74.50 C ATOM 248 CZ TYR A 19 12.982 3.076 -11.414 1.00 32.12 C ATOM 249 OH TYR A 19 13.236 2.652 -12.698 1.00 74.11 O ATOM 0 H TYR A 19 14.137 4.120 -5.703 1.00 70.41 H new ATOM 0 HA TYR A 19 13.459 6.094 -7.783 1.00 3.24 H new ATOM 0 HB2 TYR A 19 12.264 3.549 -6.731 1.00 10.21 H new ATOM 0 HB3 TYR A 19 11.166 4.767 -7.350 1.00 10.21 H new ATOM 0 HD1 TYR A 19 11.575 5.638 -9.751 1.00 61.03 H new ATOM 0 HD2 TYR A 19 13.432 2.121 -8.222 1.00 35.44 H new ATOM 0 HE1 TYR A 19 12.025 4.880 -12.043 1.00 53.11 H new ATOM 0 HE2 TYR A 19 13.886 1.363 -10.512 1.00 74.50 H new ATOM 0 HH TYR A 19 13.700 1.789 -12.672 1.00 74.11 H new ATOM 259 N GLY A 20 13.021 6.611 -4.774 1.00 4.00 N ATOM 260 CA GLY A 20 12.424 7.465 -3.764 1.00 51.34 C ATOM 261 C GLY A 20 11.368 6.747 -2.948 1.00 22.32 C ATOM 262 O GLY A 20 10.647 7.369 -2.167 1.00 62.33 O ATOM 0 H GLY A 20 13.912 6.192 -4.508 1.00 4.00 H new ATOM 0 HA2 GLY A 20 13.204 7.835 -3.098 1.00 51.34 H new ATOM 0 HA3 GLY A 20 11.977 8.335 -4.246 1.00 51.34 H new ATOM 266 N TYR A 21 11.275 5.434 -3.128 1.00 63.02 N ATOM 267 CA TYR A 21 10.297 4.630 -2.405 1.00 11.51 C ATOM 268 C TYR A 21 10.971 3.799 -1.318 1.00 64.11 C ATOM 269 O TYR A 21 12.035 3.218 -1.535 1.00 24.05 O ATOM 270 CB TYR A 21 9.544 3.714 -3.371 1.00 25.31 C ATOM 271 CG TYR A 21 8.854 4.454 -4.494 1.00 71.22 C ATOM 272 CD1 TYR A 21 7.926 5.453 -4.227 1.00 44.14 C ATOM 273 CD2 TYR A 21 9.130 4.154 -5.823 1.00 30.04 C ATOM 274 CE1 TYR A 21 7.293 6.131 -5.251 1.00 13.14 C ATOM 275 CE2 TYR A 21 8.502 4.828 -6.852 1.00 61.13 C ATOM 276 CZ TYR A 21 7.584 5.815 -6.561 1.00 50.12 C ATOM 277 OH TYR A 21 6.956 6.489 -7.583 1.00 51.23 O ATOM 0 H TYR A 21 11.865 4.904 -3.769 1.00 63.02 H new ATOM 0 HA TYR A 21 9.587 5.308 -1.930 1.00 11.51 H new ATOM 0 HB2 TYR A 21 10.244 2.995 -3.797 1.00 25.31 H new ATOM 0 HB3 TYR A 21 8.802 3.143 -2.813 1.00 25.31 H new ATOM 0 HD1 TYR A 21 7.696 5.704 -3.202 1.00 44.14 H new ATOM 0 HD2 TYR A 21 9.848 3.381 -6.055 1.00 30.04 H new ATOM 0 HE1 TYR A 21 6.574 6.905 -5.026 1.00 13.14 H new ATOM 0 HE2 TYR A 21 8.729 4.583 -7.879 1.00 61.13 H new ATOM 0 HH TYR A 21 7.274 6.147 -8.444 1.00 51.23 H new ATOM 287 N CYS A 22 10.344 3.746 -0.148 1.00 10.00 N ATOM 288 CA CYS A 22 10.881 2.986 0.974 1.00 11.35 C ATOM 289 C CYS A 22 10.646 1.491 0.781 1.00 31.12 C ATOM 290 O CYS A 22 9.748 1.083 0.046 1.00 34.25 O ATOM 291 CB CYS A 22 10.240 3.449 2.284 1.00 13.41 C ATOM 292 SG CYS A 22 10.385 5.239 2.591 1.00 54.32 S ATOM 0 H CYS A 22 9.463 4.221 0.048 1.00 10.00 H new ATOM 0 HA CYS A 22 11.955 3.164 1.020 1.00 11.35 H new ATOM 0 HB2 CYS A 22 9.185 3.177 2.276 1.00 13.41 H new ATOM 0 HB3 CYS A 22 10.701 2.911 3.112 1.00 13.41 H new ATOM 297 N GLY A 23 11.461 0.678 1.447 1.00 11.33 N ATOM 298 CA GLY A 23 11.326 -0.762 1.336 1.00 72.31 C ATOM 299 C GLY A 23 12.466 -1.505 2.004 1.00 13.14 C ATOM 300 O GLY A 23 13.135 -0.965 2.885 1.00 30.44 O ATOM 0 H GLY A 23 12.212 0.992 2.061 1.00 11.33 H new ATOM 0 HA2 GLY A 23 10.382 -1.071 1.786 1.00 72.31 H new ATOM 0 HA3 GLY A 23 11.283 -1.040 0.283 1.00 72.31 H new ATOM 304 N SER A 24 12.686 -2.747 1.586 1.00 25.13 N ATOM 305 CA SER A 24 13.750 -3.567 2.154 1.00 31.35 C ATOM 306 C SER A 24 14.576 -4.225 1.053 1.00 1.12 C ATOM 307 O SER A 24 14.415 -3.918 -0.127 1.00 14.40 O ATOM 308 CB SER A 24 13.161 -4.638 3.074 1.00 34.42 C ATOM 309 OG SER A 24 14.174 -5.264 3.843 1.00 75.44 O ATOM 0 H SER A 24 12.142 -3.208 0.856 1.00 25.13 H new ATOM 0 HA SER A 24 14.404 -2.917 2.736 1.00 31.35 H new ATOM 0 HB2 SER A 24 12.423 -4.186 3.737 1.00 34.42 H new ATOM 0 HB3 SER A 24 12.638 -5.386 2.478 1.00 34.42 H new ATOM 0 HG SER A 24 14.873 -4.611 4.057 1.00 75.44 H new ATOM 315 N GLY A 25 15.463 -5.133 1.449 1.00 0.14 N ATOM 316 CA GLY A 25 16.302 -5.820 0.485 1.00 21.23 C ATOM 317 C GLY A 25 17.617 -5.105 0.247 1.00 23.04 C ATOM 318 O GLY A 25 17.801 -4.003 0.761 1.00 1.31 O ATOM 0 H GLY A 25 15.615 -5.405 2.420 1.00 0.14 H new ATOM 0 HA2 GLY A 25 16.501 -6.832 0.837 1.00 21.23 H new ATOM 0 HA3 GLY A 25 15.765 -5.911 -0.459 1.00 21.23 H new ATOM 322 N PRO A 26 18.523 -5.751 -0.535 1.00 52.44 N ATOM 323 CA PRO A 26 19.817 -5.158 -0.828 1.00 12.14 C ATOM 324 C PRO A 26 19.684 -4.029 -1.852 1.00 61.31 C ATOM 325 O PRO A 26 20.524 -3.136 -1.951 1.00 4.42 O ATOM 326 CB PRO A 26 20.675 -6.311 -1.322 1.00 1.20 C ATOM 327 CG PRO A 26 19.705 -7.408 -1.729 1.00 30.13 C ATOM 328 CD PRO A 26 18.340 -7.057 -1.161 1.00 35.13 C ATOM 0 HA PRO A 26 20.271 -4.686 0.044 1.00 12.14 H new ATOM 0 HB2 PRO A 26 21.294 -6.004 -2.165 1.00 1.20 H new ATOM 0 HB3 PRO A 26 21.351 -6.658 -0.540 1.00 1.20 H new ATOM 0 HG2 PRO A 26 19.657 -7.491 -2.815 1.00 30.13 H new ATOM 0 HG3 PRO A 26 20.040 -8.374 -1.350 1.00 30.13 H new ATOM 0 HD2 PRO A 26 17.583 -7.018 -1.945 1.00 35.13 H new ATOM 0 HD3 PRO A 26 18.010 -7.801 -0.436 1.00 35.13 H new ATOM 336 N ALA A 27 18.600 -4.091 -2.619 1.00 21.14 N ATOM 337 CA ALA A 27 18.329 -3.088 -3.641 1.00 63.20 C ATOM 338 C ALA A 27 17.742 -1.822 -3.026 1.00 74.44 C ATOM 339 O ALA A 27 17.518 -0.830 -3.720 1.00 3.21 O ATOM 340 CB ALA A 27 17.388 -3.651 -4.696 1.00 45.21 C ATOM 0 H ALA A 27 17.895 -4.826 -2.552 1.00 21.14 H new ATOM 0 HA ALA A 27 19.274 -2.824 -4.116 1.00 63.20 H new ATOM 0 HB1 ALA A 27 17.194 -2.891 -5.453 1.00 45.21 H new ATOM 0 HB2 ALA A 27 17.846 -4.522 -5.165 1.00 45.21 H new ATOM 0 HB3 ALA A 27 16.449 -3.944 -4.227 1.00 45.21 H new ATOM 346 N TYR A 28 17.493 -1.864 -1.722 1.00 74.33 N ATOM 347 CA TYR A 28 16.928 -0.721 -1.015 1.00 74.30 C ATOM 348 C TYR A 28 17.896 -0.202 0.043 1.00 22.54 C ATOM 349 O TYR A 28 18.044 1.006 0.228 1.00 43.03 O ATOM 350 CB TYR A 28 15.599 -1.105 -0.362 1.00 32.21 C ATOM 351 CG TYR A 28 14.452 -1.216 -1.341 1.00 42.43 C ATOM 352 CD1 TYR A 28 14.496 -2.122 -2.393 1.00 34.51 C ATOM 353 CD2 TYR A 28 13.325 -0.413 -1.214 1.00 72.43 C ATOM 354 CE1 TYR A 28 13.451 -2.226 -3.290 1.00 73.05 C ATOM 355 CE2 TYR A 28 12.274 -0.511 -2.106 1.00 64.13 C ATOM 356 CZ TYR A 28 12.342 -1.418 -3.143 1.00 23.51 C ATOM 357 OH TYR A 28 11.299 -1.520 -4.034 1.00 54.41 O ATOM 0 H TYR A 28 17.673 -2.677 -1.133 1.00 74.33 H new ATOM 0 HA TYR A 28 16.753 0.073 -1.741 1.00 74.30 H new ATOM 0 HB2 TYR A 28 15.719 -2.058 0.153 1.00 32.21 H new ATOM 0 HB3 TYR A 28 15.348 -0.362 0.396 1.00 32.21 H new ATOM 0 HD1 TYR A 28 15.362 -2.756 -2.512 1.00 34.51 H new ATOM 0 HD2 TYR A 28 13.270 0.300 -0.404 1.00 72.43 H new ATOM 0 HE1 TYR A 28 13.501 -2.936 -4.102 1.00 73.05 H new ATOM 0 HE2 TYR A 28 11.404 0.119 -1.992 1.00 64.13 H new ATOM 0 HH TYR A 28 10.596 -0.883 -3.789 1.00 54.41 H new ATOM 367 N CYS A 29 18.555 -1.125 0.736 1.00 33.35 N ATOM 368 CA CYS A 29 19.510 -0.764 1.777 1.00 70.22 C ATOM 369 C CYS A 29 20.931 -0.728 1.222 1.00 70.03 C ATOM 370 O CYS A 29 21.802 -0.045 1.759 1.00 34.03 O ATOM 371 CB CYS A 29 19.430 -1.756 2.939 1.00 73.22 C ATOM 372 SG CYS A 29 17.902 -1.627 3.922 1.00 34.51 S ATOM 0 H CYS A 29 18.445 -2.129 0.595 1.00 33.35 H new ATOM 0 HA CYS A 29 19.254 0.231 2.140 1.00 70.22 H new ATOM 0 HB2 CYS A 29 19.511 -2.769 2.544 1.00 73.22 H new ATOM 0 HB3 CYS A 29 20.286 -1.600 3.595 1.00 73.22 H new ATOM 377 N GLY A 30 21.157 -1.469 0.141 1.00 4.01 N ATOM 378 CA GLY A 30 22.473 -1.508 -0.469 1.00 45.33 C ATOM 379 C GLY A 30 22.722 -0.327 -1.387 1.00 71.32 C ATOM 380 O GLY A 30 23.833 0.200 -1.444 1.00 73.15 O ATOM 0 H GLY A 30 20.452 -2.043 -0.323 1.00 4.01 H new ATOM 0 HA2 GLY A 30 23.232 -1.523 0.313 1.00 45.33 H new ATOM 0 HA3 GLY A 30 22.580 -2.433 -1.035 1.00 45.33 H new TER 384 GLY A 30