USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 158 hydrogens (19 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 28 3HD H1 : A 28 3HD C1 : A 2 THR OG1 :(H bumps) USER MOD Set 1.1: A 17 ASN : amide:sc= -2.79 K(o=-2.7,f=-2.2) USER MOD Set 1.2: A 28 3HD O2 : rot 155:sc= 0.0555 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0219 USER MOD Single : A 8 ASN : amide:sc= -0.554 K(o=-0.55,f=-5.8!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -2.13 K(o=-2.1,f=-1.5!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 3HD O4 : rot -150:sc= -2.6! USER MOD Single : A 28 3HD O6 : rot 180:sc= 0.904 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 13.416 2.607 -5.450 1.00 4.22 N HETATM 2 CA PCA A 1 12.818 1.700 -4.456 1.00 14.31 C HETATM 3 CB PCA A 1 13.902 0.643 -4.223 1.00 53.54 C HETATM 4 CG PCA A 1 15.182 1.285 -4.762 1.00 12.44 C HETATM 5 CD PCA A 1 14.726 2.467 -5.615 1.00 54.21 C HETATM 6 OE PCA A 1 15.436 3.190 -6.344 1.00 11.40 O HETATM 7 C PCA A 1 12.457 2.427 -3.164 1.00 0.43 C HETATM 8 O PCA A 1 13.346 2.665 -2.345 1.00 0.12 O HETATM 0 H2 PCA A 1 13.647 2.073 -6.312 1.00 4.22 H new HETATM 0 HA PCA A 1 11.879 1.269 -4.803 1.00 14.31 H new HETATM 0 HB2 PCA A 1 13.996 0.397 -3.165 1.00 53.54 H new HETATM 0 HB3 PCA A 1 13.672 -0.285 -4.747 1.00 53.54 H new HETATM 0 HG2 PCA A 1 15.827 1.616 -3.948 1.00 12.44 H new HETATM 0 HG3 PCA A 1 15.757 0.574 -5.355 1.00 12.44 H new ATOM 15 N THR A 2 11.183 2.767 -2.994 1.00 3.01 N ATOM 16 CA THR A 2 10.730 3.464 -1.797 1.00 41.33 C ATOM 17 C THR A 2 9.326 3.016 -1.405 1.00 51.33 C ATOM 18 O THR A 2 8.432 2.934 -2.247 1.00 3.50 O ATOM 19 CB THR A 2 10.752 4.977 -2.023 1.00 44.42 C ATOM 20 OG1 THR A 2 9.765 5.371 -2.987 1.00 41.23 O ATOM 21 CG2 THR A 2 12.106 5.431 -2.522 1.00 54.42 C ATOM 0 H THR A 2 10.446 2.571 -3.671 1.00 3.01 H new ATOM 0 HA THR A 2 11.411 3.216 -0.983 1.00 41.33 H new ATOM 0 HB THR A 2 10.535 5.443 -1.062 1.00 44.42 H new ATOM 0 HG21 THR A 2 12.094 6.510 -2.675 1.00 54.42 H new ATOM 0 HG22 THR A 2 12.869 5.177 -1.786 1.00 54.42 H new ATOM 0 HG23 THR A 2 12.332 4.934 -3.465 1.00 54.42 H new ATOM 28 N CYS A 3 9.140 2.726 -0.120 1.00 33.22 N ATOM 29 CA CYS A 3 7.843 2.287 0.383 1.00 73.44 C ATOM 30 C CYS A 3 7.275 3.295 1.377 1.00 22.34 C ATOM 31 O CYS A 3 8.016 3.915 2.139 1.00 14.34 O ATOM 32 CB CYS A 3 7.971 0.914 1.047 1.00 32.42 C ATOM 33 SG CYS A 3 7.904 -0.489 -0.115 1.00 51.13 S ATOM 0 H CYS A 3 9.870 2.787 0.590 1.00 33.22 H new ATOM 0 HA CYS A 3 7.158 2.213 -0.462 1.00 73.44 H new ATOM 0 HB2 CYS A 3 8.913 0.874 1.593 1.00 32.42 H new ATOM 0 HB3 CYS A 3 7.172 0.802 1.780 1.00 32.42 H new ATOM 38 N VAL A 4 5.955 3.457 1.362 1.00 5.35 N ATOM 39 CA VAL A 4 5.287 4.391 2.261 1.00 72.51 C ATOM 40 C VAL A 4 4.448 3.653 3.300 1.00 41.32 C ATOM 41 O VAL A 4 4.277 2.436 3.224 1.00 12.22 O ATOM 42 CB VAL A 4 4.382 5.371 1.490 1.00 32.20 C ATOM 43 CG1 VAL A 4 5.199 6.189 0.503 1.00 32.22 C ATOM 44 CG2 VAL A 4 3.264 4.623 0.777 1.00 11.25 C ATOM 0 H VAL A 4 5.327 2.953 0.736 1.00 5.35 H new ATOM 0 HA VAL A 4 6.072 4.955 2.765 1.00 72.51 H new ATOM 0 HB VAL A 4 3.928 6.055 2.207 1.00 32.20 H new ATOM 0 HG11 VAL A 4 4.543 6.875 -0.032 1.00 32.22 H new ATOM 0 HG12 VAL A 4 5.957 6.758 1.041 1.00 32.22 H new ATOM 0 HG13 VAL A 4 5.684 5.521 -0.209 1.00 32.22 H new ATOM 0 HG21 VAL A 4 2.637 5.333 0.239 1.00 11.25 H new ATOM 0 HG22 VAL A 4 3.694 3.912 0.072 1.00 11.25 H new ATOM 0 HG23 VAL A 4 2.660 4.088 1.509 1.00 11.25 H new ATOM 54 N SER A 5 3.926 4.400 4.267 1.00 1.02 N ATOM 55 CA SER A 5 3.102 3.819 5.322 1.00 53.24 C ATOM 56 C SER A 5 1.903 3.080 4.735 1.00 41.31 C ATOM 57 O SER A 5 1.768 1.868 4.901 1.00 74.35 O ATOM 58 CB SER A 5 2.622 4.910 6.281 1.00 74.13 C ATOM 59 OG SER A 5 2.161 6.047 5.572 1.00 33.35 O ATOM 0 H SER A 5 4.058 5.409 4.342 1.00 1.02 H new ATOM 0 HA SER A 5 3.713 3.103 5.871 1.00 53.24 H new ATOM 0 HB2 SER A 5 1.821 4.520 6.909 1.00 74.13 H new ATOM 0 HB3 SER A 5 3.436 5.198 6.946 1.00 74.13 H new ATOM 0 HG SER A 5 1.858 6.729 6.208 1.00 33.35 H new ATOM 65 N CYS A 6 1.035 3.816 4.049 1.00 41.31 N ATOM 66 CA CYS A 6 -0.152 3.227 3.441 1.00 41.34 C ATOM 67 C CYS A 6 -0.545 3.967 2.167 1.00 32.23 C ATOM 68 O CYS A 6 -0.649 5.194 2.157 1.00 11.01 O ATOM 69 CB CYS A 6 -1.327 3.268 4.417 1.00 52.15 C ATOM 70 SG CYS A 6 -1.081 2.326 5.956 1.00 22.30 S ATOM 0 H CYS A 6 1.131 4.821 3.900 1.00 41.31 H new ATOM 0 HA CYS A 6 0.088 2.193 3.192 1.00 41.34 H new ATOM 0 HB2 CYS A 6 -1.531 4.308 4.674 1.00 52.15 H new ATOM 0 HB3 CYS A 6 -2.213 2.885 3.912 1.00 52.15 H new ATOM 75 N VAL A 7 -0.791 3.213 1.101 1.00 42.51 N ATOM 76 CA VAL A 7 -1.207 3.799 -0.167 1.00 43.03 C ATOM 77 C VAL A 7 -2.617 3.340 -0.508 1.00 2.31 C ATOM 78 O VAL A 7 -2.880 2.142 -0.608 1.00 24.53 O ATOM 79 CB VAL A 7 -0.253 3.418 -1.317 1.00 73.22 C ATOM 80 CG1 VAL A 7 0.990 4.295 -1.296 1.00 15.13 C ATOM 81 CG2 VAL A 7 0.121 1.946 -1.239 1.00 0.11 C ATOM 0 H VAL A 7 -0.710 2.196 1.090 1.00 42.51 H new ATOM 0 HA VAL A 7 -1.181 4.883 -0.053 1.00 43.03 H new ATOM 0 HB VAL A 7 -0.770 3.586 -2.261 1.00 73.22 H new ATOM 0 HG11 VAL A 7 1.650 4.010 -2.115 1.00 15.13 H new ATOM 0 HG12 VAL A 7 0.700 5.340 -1.410 1.00 15.13 H new ATOM 0 HG13 VAL A 7 1.511 4.164 -0.348 1.00 15.13 H new ATOM 0 HG21 VAL A 7 0.795 1.698 -2.059 1.00 0.11 H new ATOM 0 HG22 VAL A 7 0.617 1.746 -0.289 1.00 0.11 H new ATOM 0 HG23 VAL A 7 -0.780 1.337 -1.313 1.00 0.11 H new ATOM 91 N ASN A 8 -3.528 4.292 -0.668 1.00 20.33 N ATOM 92 CA ASN A 8 -4.917 3.971 -0.974 1.00 3.41 C ATOM 93 C ASN A 8 -5.106 3.629 -2.448 1.00 41.43 C ATOM 94 O ASN A 8 -4.433 4.176 -3.320 1.00 23.41 O ATOM 95 CB ASN A 8 -5.827 5.138 -0.584 1.00 44.04 C ATOM 96 CG ASN A 8 -7.252 4.695 -0.320 1.00 43.25 C ATOM 97 OD1 ASN A 8 -7.907 4.115 -1.187 1.00 1.25 O ATOM 98 ND2 ASN A 8 -7.740 4.967 0.885 1.00 64.22 N ATOM 0 H ASN A 8 -3.331 5.290 -0.591 1.00 20.33 H new ATOM 0 HA ASN A 8 -5.189 3.091 -0.391 1.00 3.41 H new ATOM 0 HB2 ASN A 8 -5.429 5.624 0.307 1.00 44.04 H new ATOM 0 HB3 ASN A 8 -5.822 5.881 -1.381 1.00 44.04 H new ATOM 0 HD21 ASN A 8 -8.693 4.693 1.123 1.00 64.22 H new ATOM 0 HD22 ASN A 8 -7.161 5.450 1.573 1.00 64.22 H new ATOM 105 N PHE A 9 -6.036 2.717 -2.708 1.00 74.44 N ATOM 106 CA PHE A 9 -6.341 2.284 -4.066 1.00 73.24 C ATOM 107 C PHE A 9 -7.842 2.069 -4.229 1.00 43.23 C ATOM 108 O PHE A 9 -8.468 1.362 -3.435 1.00 52.01 O ATOM 109 CB PHE A 9 -5.591 0.992 -4.395 1.00 52.44 C ATOM 110 CG PHE A 9 -4.097 1.124 -4.319 1.00 22.24 C ATOM 111 CD1 PHE A 9 -3.449 2.185 -4.931 1.00 33.30 C ATOM 112 CD2 PHE A 9 -3.341 0.186 -3.634 1.00 52.04 C ATOM 113 CE1 PHE A 9 -2.074 2.307 -4.862 1.00 34.34 C ATOM 114 CE2 PHE A 9 -1.966 0.303 -3.563 1.00 34.45 C ATOM 115 CZ PHE A 9 -1.332 1.365 -4.178 1.00 42.03 C ATOM 0 H PHE A 9 -6.596 2.260 -1.989 1.00 74.44 H new ATOM 0 HA PHE A 9 -6.019 3.064 -4.756 1.00 73.24 H new ATOM 0 HB2 PHE A 9 -5.913 0.210 -3.707 1.00 52.44 H new ATOM 0 HB3 PHE A 9 -5.867 0.667 -5.398 1.00 52.44 H new ATOM 0 HD1 PHE A 9 -4.025 2.925 -5.468 1.00 33.30 H new ATOM 0 HD2 PHE A 9 -3.832 -0.646 -3.150 1.00 52.04 H new ATOM 0 HE1 PHE A 9 -1.580 3.139 -5.343 1.00 34.34 H new ATOM 0 HE2 PHE A 9 -1.388 -0.435 -3.027 1.00 34.45 H new ATOM 0 HZ PHE A 9 -0.257 1.458 -4.124 1.00 42.03 H new ATOM 125 N GLY A 10 -8.414 2.682 -5.259 1.00 64.24 N ATOM 126 CA GLY A 10 -9.837 2.549 -5.506 1.00 24.33 C ATOM 127 C GLY A 10 -10.682 3.088 -4.366 1.00 51.41 C ATOM 128 O GLY A 10 -11.871 2.786 -4.272 1.00 74.32 O ATOM 0 H GLY A 10 -7.917 3.270 -5.928 1.00 64.24 H new ATOM 0 HA2 GLY A 10 -10.093 3.078 -6.424 1.00 24.33 H new ATOM 0 HA3 GLY A 10 -10.077 1.498 -5.666 1.00 24.33 H new ATOM 132 N ASN A 11 -10.068 3.888 -3.497 1.00 14.21 N ATOM 133 CA ASN A 11 -10.775 4.468 -2.360 1.00 71.32 C ATOM 134 C ASN A 11 -11.391 3.376 -1.490 1.00 61.34 C ATOM 135 O ASN A 11 -12.570 3.439 -1.139 1.00 52.31 O ATOM 136 CB ASN A 11 -11.862 5.428 -2.846 1.00 22.40 C ATOM 137 CG ASN A 11 -11.289 6.708 -3.421 1.00 2.44 C ATOM 138 OD1 ASN A 11 -11.057 7.677 -2.698 1.00 31.34 O ATOM 139 ND2 ASN A 11 -11.056 6.719 -4.728 1.00 62.22 N ATOM 0 H ASN A 11 -9.084 4.148 -3.559 1.00 14.21 H new ATOM 0 HA ASN A 11 -10.055 5.023 -1.758 1.00 71.32 H new ATOM 0 HB2 ASN A 11 -12.468 4.932 -3.604 1.00 22.40 H new ATOM 0 HB3 ASN A 11 -12.526 5.671 -2.016 1.00 22.40 H new ATOM 0 HD21 ASN A 11 -10.670 7.553 -5.170 1.00 62.22 H new ATOM 0 HD22 ASN A 11 -11.263 5.893 -5.290 1.00 62.22 H new ATOM 146 N GLY A 12 -10.587 2.375 -1.147 1.00 12.12 N ATOM 147 CA GLY A 12 -11.078 1.285 -0.322 1.00 42.15 C ATOM 148 C GLY A 12 -9.979 0.333 0.113 1.00 60.51 C ATOM 149 O GLY A 12 -10.012 -0.191 1.228 1.00 71.53 O ATOM 0 H GLY A 12 -9.608 2.298 -1.424 1.00 12.12 H new ATOM 0 HA2 GLY A 12 -11.567 1.696 0.561 1.00 42.15 H new ATOM 0 HA3 GLY A 12 -11.835 0.730 -0.875 1.00 42.15 H new ATOM 153 N PHE A 13 -9.008 0.099 -0.764 1.00 75.52 N ATOM 154 CA PHE A 13 -7.906 -0.806 -0.454 1.00 33.12 C ATOM 155 C PHE A 13 -6.620 -0.032 -0.187 1.00 71.42 C ATOM 156 O PHE A 13 -6.452 1.092 -0.656 1.00 21.51 O ATOM 157 CB PHE A 13 -7.691 -1.794 -1.602 1.00 35.12 C ATOM 158 CG PHE A 13 -8.677 -2.926 -1.611 1.00 0.44 C ATOM 159 CD1 PHE A 13 -8.511 -4.014 -0.769 1.00 42.32 C ATOM 160 CD2 PHE A 13 -9.771 -2.904 -2.462 1.00 60.51 C ATOM 161 CE1 PHE A 13 -9.417 -5.058 -0.774 1.00 15.34 C ATOM 162 CE2 PHE A 13 -10.680 -3.945 -2.472 1.00 13.13 C ATOM 163 CZ PHE A 13 -10.503 -5.023 -1.627 1.00 51.21 C ATOM 0 H PHE A 13 -8.961 0.521 -1.691 1.00 75.52 H new ATOM 0 HA PHE A 13 -8.168 -1.358 0.448 1.00 33.12 H new ATOM 0 HB2 PHE A 13 -7.757 -1.258 -2.549 1.00 35.12 H new ATOM 0 HB3 PHE A 13 -6.682 -2.202 -1.536 1.00 35.12 H new ATOM 0 HD1 PHE A 13 -7.663 -4.047 -0.101 1.00 42.32 H new ATOM 0 HD2 PHE A 13 -9.915 -2.064 -3.125 1.00 60.51 H new ATOM 0 HE1 PHE A 13 -9.276 -5.900 -0.112 1.00 15.34 H new ATOM 0 HE2 PHE A 13 -11.528 -3.916 -3.140 1.00 13.13 H new ATOM 0 HZ PHE A 13 -11.212 -5.837 -1.633 1.00 51.21 H new ATOM 173 N CYS A 14 -5.712 -0.643 0.566 1.00 55.32 N ATOM 174 CA CYS A 14 -4.437 -0.014 0.890 1.00 32.14 C ATOM 175 C CYS A 14 -3.270 -0.879 0.433 1.00 53.03 C ATOM 176 O CYS A 14 -3.422 -2.082 0.209 1.00 42.01 O ATOM 177 CB CYS A 14 -4.325 0.245 2.393 1.00 22.14 C ATOM 178 SG CYS A 14 -5.074 1.812 2.936 1.00 35.11 S ATOM 0 H CYS A 14 -5.835 -1.574 0.964 1.00 55.32 H new ATOM 0 HA CYS A 14 -4.397 0.938 0.362 1.00 32.14 H new ATOM 0 HB2 CYS A 14 -4.800 -0.577 2.929 1.00 22.14 H new ATOM 0 HB3 CYS A 14 -3.272 0.242 2.674 1.00 22.14 H new ATOM 183 N GLY A 15 -2.105 -0.257 0.304 1.00 45.22 N ATOM 184 CA GLY A 15 -0.920 -0.975 -0.119 1.00 4.01 C ATOM 185 C GLY A 15 0.309 -0.558 0.663 1.00 61.12 C ATOM 186 O GLY A 15 0.411 0.584 1.111 1.00 71.13 O ATOM 0 H GLY A 15 -1.960 0.736 0.486 1.00 45.22 H new ATOM 0 HA2 GLY A 15 -1.082 -2.046 0.005 1.00 4.01 H new ATOM 0 HA3 GLY A 15 -0.750 -0.799 -1.181 1.00 4.01 H new ATOM 190 N ASP A 16 1.244 -1.484 0.826 1.00 40.41 N ATOM 191 CA ASP A 16 2.474 -1.210 1.558 1.00 25.53 C ATOM 192 C ASP A 16 3.508 -0.536 0.657 1.00 33.15 C ATOM 193 O ASP A 16 4.550 -0.079 1.128 1.00 51.41 O ATOM 194 CB ASP A 16 3.050 -2.511 2.121 1.00 34.21 C ATOM 195 CG ASP A 16 3.607 -3.408 1.031 1.00 75.41 C ATOM 196 OD1 ASP A 16 3.263 -3.187 -0.153 1.00 45.21 O ATOM 197 OD2 ASP A 16 4.393 -4.321 1.353 1.00 52.31 O ATOM 0 H ASP A 16 1.174 -2.434 0.460 1.00 40.41 H new ATOM 0 HA ASP A 16 2.237 -0.533 2.379 1.00 25.53 H new ATOM 0 HB2 ASP A 16 3.839 -2.278 2.836 1.00 34.21 H new ATOM 0 HB3 ASP A 16 2.272 -3.045 2.667 1.00 34.21 H new ATOM 202 N ASN A 17 3.221 -0.495 -0.645 1.00 72.14 N ATOM 203 CA ASN A 17 4.132 0.101 -1.617 1.00 14.23 C ATOM 204 C ASN A 17 5.308 -0.832 -1.904 1.00 60.33 C ATOM 205 O ASN A 17 6.231 -0.474 -2.634 1.00 5.10 O ATOM 206 CB ASN A 17 4.646 1.456 -1.122 1.00 3.20 C ATOM 207 CG ASN A 17 5.204 2.308 -2.244 1.00 24.33 C ATOM 208 OD1 ASN A 17 5.379 1.838 -3.369 1.00 41.14 O ATOM 209 ND2 ASN A 17 5.489 3.570 -1.945 1.00 34.53 N ATOM 0 H ASN A 17 2.362 -0.869 -1.049 1.00 72.14 H new ATOM 0 HA ASN A 17 3.577 0.256 -2.542 1.00 14.23 H new ATOM 0 HB2 ASN A 17 3.834 1.992 -0.632 1.00 3.20 H new ATOM 0 HB3 ASN A 17 5.420 1.296 -0.372 1.00 3.20 H new ATOM 0 HD21 ASN A 17 5.868 4.190 -2.660 1.00 34.53 H new ATOM 0 HD22 ASN A 17 5.329 3.919 -1.000 1.00 34.53 H new ATOM 216 N CYS A 18 5.268 -2.034 -1.326 1.00 22.31 N ATOM 217 CA CYS A 18 6.326 -3.014 -1.522 1.00 22.22 C ATOM 218 C CYS A 18 5.782 -4.275 -2.198 1.00 40.21 C ATOM 219 O CYS A 18 6.547 -5.158 -2.586 1.00 11.22 O ATOM 220 CB CYS A 18 6.964 -3.384 -0.180 1.00 32.12 C ATOM 221 SG CYS A 18 7.118 -1.995 0.995 1.00 45.23 S ATOM 0 H CYS A 18 4.511 -2.348 -0.718 1.00 22.31 H new ATOM 0 HA CYS A 18 7.082 -2.569 -2.169 1.00 22.22 H new ATOM 0 HB2 CYS A 18 6.371 -4.172 0.285 1.00 32.12 H new ATOM 0 HB3 CYS A 18 7.955 -3.798 -0.365 1.00 32.12 H new ATOM 226 N GLY A 19 4.458 -4.353 -2.335 1.00 5.44 N ATOM 227 CA GLY A 19 3.844 -5.509 -2.964 1.00 64.24 C ATOM 228 C GLY A 19 2.710 -6.103 -2.142 1.00 13.55 C ATOM 229 O GLY A 19 2.240 -7.202 -2.436 1.00 24.15 O ATOM 0 H GLY A 19 3.803 -3.637 -2.022 1.00 5.44 H new ATOM 0 HA2 GLY A 19 3.463 -5.222 -3.944 1.00 64.24 H new ATOM 0 HA3 GLY A 19 4.604 -6.272 -3.128 1.00 64.24 H new ATOM 233 N ASN A 20 2.268 -5.383 -1.112 1.00 0.31 N ATOM 234 CA ASN A 20 1.185 -5.862 -0.258 1.00 13.22 C ATOM 235 C ASN A 20 -0.096 -5.067 -0.489 1.00 11.33 C ATOM 236 O ASN A 20 -0.057 -3.869 -0.765 1.00 14.50 O ATOM 237 CB ASN A 20 1.583 -5.770 1.216 1.00 23.53 C ATOM 238 CG ASN A 20 0.642 -6.542 2.120 1.00 44.45 C ATOM 239 OD1 ASN A 20 0.055 -5.984 3.046 1.00 31.22 O ATOM 240 ND2 ASN A 20 0.495 -7.835 1.854 1.00 15.01 N ATOM 0 H ASN A 20 2.642 -4.471 -0.850 1.00 0.31 H new ATOM 0 HA ASN A 20 0.999 -6.904 -0.518 1.00 13.22 H new ATOM 0 HB2 ASN A 20 2.596 -6.152 1.340 1.00 23.53 H new ATOM 0 HB3 ASN A 20 1.598 -4.724 1.521 1.00 23.53 H new ATOM 0 HD21 ASN A 20 -0.125 -8.407 2.428 1.00 15.01 H new ATOM 0 HD22 ASN A 20 1.002 -8.256 1.076 1.00 15.01 H new ATOM 247 N SER A 21 -1.230 -5.747 -0.364 1.00 13.33 N ATOM 248 CA SER A 21 -2.531 -5.114 -0.547 1.00 25.24 C ATOM 249 C SER A 21 -3.531 -5.655 0.471 1.00 15.52 C ATOM 250 O SER A 21 -3.537 -6.849 0.772 1.00 0.21 O ATOM 251 CB SER A 21 -3.042 -5.346 -1.968 1.00 22.54 C ATOM 252 OG SER A 21 -3.707 -6.593 -2.079 1.00 65.14 O ATOM 0 H SER A 21 -1.275 -6.740 -0.136 1.00 13.33 H new ATOM 0 HA SER A 21 -2.420 -4.041 -0.390 1.00 25.24 H new ATOM 0 HB2 SER A 21 -3.723 -4.542 -2.248 1.00 22.54 H new ATOM 0 HB3 SER A 21 -2.206 -5.314 -2.667 1.00 22.54 H new ATOM 0 HG SER A 21 -4.025 -6.714 -2.998 1.00 65.14 H new ATOM 258 N TRP A 22 -4.359 -4.770 1.015 1.00 60.33 N ATOM 259 CA TRP A 22 -5.343 -5.170 2.016 1.00 73.13 C ATOM 260 C TRP A 22 -6.457 -4.137 2.146 1.00 35.33 C ATOM 261 O TRP A 22 -6.234 -2.943 1.951 1.00 73.14 O ATOM 262 CB TRP A 22 -4.648 -5.347 3.365 1.00 11.13 C ATOM 263 CG TRP A 22 -4.024 -4.080 3.856 1.00 72.45 C ATOM 264 CD1 TRP A 22 -4.562 -3.203 4.747 1.00 40.33 C ATOM 265 CD2 TRP A 22 -2.757 -3.538 3.468 1.00 13.31 C ATOM 266 NE1 TRP A 22 -3.706 -2.145 4.944 1.00 34.10 N ATOM 267 CE2 TRP A 22 -2.590 -2.328 4.169 1.00 22.11 C ATOM 268 CE3 TRP A 22 -1.744 -3.958 2.598 1.00 12.30 C ATOM 269 CZ2 TRP A 22 -1.454 -1.534 4.025 1.00 21.41 C ATOM 270 CZ3 TRP A 22 -0.620 -3.171 2.456 1.00 1.34 C ATOM 271 CH2 TRP A 22 -0.482 -1.970 3.166 1.00 34.52 C ATOM 0 H TRP A 22 -4.370 -3.777 0.782 1.00 60.33 H new ATOM 0 HA TRP A 22 -5.792 -6.111 1.698 1.00 73.13 H new ATOM 0 HB2 TRP A 22 -5.371 -5.701 4.100 1.00 11.13 H new ATOM 0 HB3 TRP A 22 -3.881 -6.116 3.277 1.00 11.13 H new ATOM 0 HD1 TRP A 22 -5.521 -3.321 5.229 1.00 40.33 H new ATOM 0 HE1 TRP A 22 -3.874 -1.354 5.565 1.00 34.10 H new ATOM 0 HE3 TRP A 22 -1.841 -4.882 2.048 1.00 12.30 H new ATOM 0 HZ2 TRP A 22 -1.345 -0.609 4.571 1.00 21.41 H new ATOM 0 HZ3 TRP A 22 0.167 -3.485 1.787 1.00 1.34 H new ATOM 0 HH2 TRP A 22 0.410 -1.376 3.032 1.00 34.52 H new ATOM 282 N ALA A 23 -7.655 -4.602 2.491 1.00 52.31 N ATOM 283 CA ALA A 23 -8.797 -3.710 2.664 1.00 12.14 C ATOM 284 C ALA A 23 -8.548 -2.753 3.824 1.00 74.23 C ATOM 285 O ALA A 23 -8.165 -3.176 4.914 1.00 2.13 O ATOM 286 CB ALA A 23 -10.067 -4.514 2.899 1.00 62.32 C ATOM 0 H ALA A 23 -7.859 -5.588 2.656 1.00 52.31 H new ATOM 0 HA ALA A 23 -8.924 -3.125 1.753 1.00 12.14 H new ATOM 0 HB1 ALA A 23 -10.910 -3.834 3.026 1.00 62.32 H new ATOM 0 HB2 ALA A 23 -10.250 -5.163 2.043 1.00 62.32 H new ATOM 0 HB3 ALA A 23 -9.952 -5.121 3.797 1.00 62.32 H new ATOM 292 N CYS A 24 -8.750 -1.462 3.583 1.00 0.44 N ATOM 293 CA CYS A 24 -8.523 -0.459 4.616 1.00 5.25 C ATOM 294 C CYS A 24 -9.591 0.630 4.595 1.00 24.24 C ATOM 295 O CYS A 24 -10.332 0.775 3.624 1.00 53.01 O ATOM 296 CB CYS A 24 -7.143 0.176 4.435 1.00 63.55 C ATOM 297 SG CYS A 24 -7.049 1.374 3.061 1.00 0.00 S ATOM 0 H CYS A 24 -9.068 -1.088 2.689 1.00 0.44 H new ATOM 0 HA CYS A 24 -8.576 -0.965 5.580 1.00 5.25 H new ATOM 0 HB2 CYS A 24 -6.862 0.678 5.361 1.00 63.55 H new ATOM 0 HB3 CYS A 24 -6.411 -0.614 4.265 1.00 63.55 H new ATOM 302 N SER A 25 -9.639 1.405 5.672 1.00 55.54 N ATOM 303 CA SER A 25 -10.587 2.504 5.789 1.00 3.25 C ATOM 304 C SER A 25 -9.845 3.836 5.903 1.00 51.51 C ATOM 305 O SER A 25 -10.419 4.844 6.314 1.00 14.40 O ATOM 306 CB SER A 25 -11.489 2.301 7.009 1.00 32.51 C ATOM 307 OG SER A 25 -12.809 2.741 6.744 1.00 63.42 O ATOM 0 H SER A 25 -9.028 1.291 6.481 1.00 55.54 H new ATOM 0 HA SER A 25 -11.207 2.522 4.893 1.00 3.25 H new ATOM 0 HB2 SER A 25 -11.502 1.246 7.285 1.00 32.51 H new ATOM 0 HB3 SER A 25 -11.084 2.848 7.860 1.00 32.51 H new ATOM 0 HG SER A 25 -13.366 2.600 7.538 1.00 63.42 H new ATOM 313 N GLY A 26 -8.564 3.830 5.532 1.00 42.52 N ATOM 314 CA GLY A 26 -7.762 5.037 5.599 1.00 13.51 C ATOM 315 C GLY A 26 -6.808 5.039 6.780 1.00 4.34 C ATOM 316 O GLY A 26 -7.199 5.369 7.899 1.00 22.41 O ATOM 0 H GLY A 26 -8.070 3.008 5.186 1.00 42.52 H new ATOM 0 HA2 GLY A 26 -7.192 5.142 4.676 1.00 13.51 H new ATOM 0 HA3 GLY A 26 -8.420 5.903 5.667 1.00 13.51 H new ATOM 320 N CYS A 27 -5.551 4.671 6.532 1.00 71.11 N ATOM 321 CA CYS A 27 -4.541 4.635 7.588 1.00 42.12 C ATOM 322 C CYS A 27 -4.447 5.983 8.297 1.00 33.23 C ATOM 323 O CYS A 27 -4.460 7.020 7.602 1.00 32.12 O ATOM 324 CB CYS A 27 -3.173 4.255 7.016 1.00 63.32 C ATOM 325 SG CYS A 27 -2.887 2.460 6.877 1.00 4.15 S ATOM 326 OXT CYS A 27 -4.360 5.990 9.544 1.00 32.70 O ATOM 0 H CYS A 27 -5.209 4.394 5.612 1.00 71.11 H new ATOM 0 HA CYS A 27 -4.844 3.879 8.312 1.00 42.12 H new ATOM 0 HB2 CYS A 27 -3.068 4.705 6.029 1.00 63.32 H new ATOM 0 HB3 CYS A 27 -2.396 4.687 7.647 1.00 63.32 H new TER 331 CYS A 27 HETATM 332 C1 3HD A 28 8.603 5.939 -2.370 1.00 0.00 C HETATM 333 C2 3HD A 28 7.453 6.088 -3.360 1.00 0.00 C HETATM 334 O2 3HD A 28 6.316 6.615 -2.692 1.00 0.00 O HETATM 335 C3 3HD A 28 7.854 7.020 -4.499 1.00 0.00 C HETATM 336 O3 3HD A 28 6.726 7.257 -5.331 1.00 0.00 O HETATM 337 CH3 3HD A 28 7.044 7.967 -6.520 1.00 0.00 C HETATM 338 C4 3HD A 28 8.366 8.342 -3.934 1.00 0.00 C HETATM 339 O4 3HD A 28 8.878 9.146 -4.987 1.00 0.00 O HETATM 340 C5 3HD A 28 9.469 8.087 -2.909 1.00 0.00 C HETATM 341 O5 3HD A 28 8.987 7.219 -1.867 1.00 0.00 O HETATM 342 C6 3HD A 28 9.943 9.363 -2.244 1.00 0.00 C HETATM 343 O6 3HD A 28 10.537 10.244 -3.186 1.00 0.00 O HETATM 0 HO6 3HD A 28 10.832 11.060 -2.730 1.00 0.00 H new HETATM 0 HO4 3HD A 28 9.592 9.722 -4.642 1.00 0.00 H new HETATM 0 HO2 3HD A 28 5.745 7.081 -3.337 1.00 0.00 H new HETATM 0 HC1 3HD A 28 8.302 5.291 -1.546 1.00 0.00 H new HETATM 0 H62 3HD A 28 9.101 9.858 -1.760 1.00 0.00 H new HETATM 0 H61 3HD A 28 10.664 9.123 -1.462 1.00 0.00 H new HETATM 0 H5 3HD A 28 10.297 7.635 -3.456 1.00 0.00 H new HETATM 0 H4 3HD A 28 7.539 8.859 -3.447 1.00 0.00 H new HETATM 0 H33 3HD A 28 7.471 8.936 -6.262 1.00 0.00 H new HETATM 0 H32 3HD A 28 7.767 7.396 -7.102 1.00 0.00 H new HETATM 0 H31 3HD A 28 6.139 8.114 -7.109 1.00 0.00 H new HETATM 0 H3 3HD A 28 8.648 6.555 -5.084 1.00 0.00 H new HETATM 0 H2 3HD A 28 7.213 5.108 -3.773 1.00 0.00 H new