USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 26 HIS : no HE2:sc= -5.05! C(o=-5.7!,f=-12!) USER MOD Set 1.2: A 28 TYR OH : rot 14:sc= -0.652! USER MOD Set 2.1: A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 24 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.1) USER MOD Set 3.1: A 2 CYS SG : rot 136:sc= -27.9! USER MOD Set 3.2: A 20 CYS SG : rot 97:sc= -24.2! USER MOD Single : A 5 ASN : amide:sc= -0.579 X(o=-0.58,f=-0.58) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.74 X(o=-0.74,f=-0.32) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.057 K(o=-0.057,f=-0.57) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.105 1.134 -0.925 1.00 73.52 N ATOM 2 CA ALA A 1 1.264 0.854 -1.340 1.00 74.14 C ATOM 3 C ALA A 1 1.916 2.091 -1.949 1.00 22.40 C ATOM 4 O ALA A 1 1.277 3.133 -2.097 1.00 64.25 O ATOM 5 CB ALA A 1 1.289 -0.300 -2.331 1.00 64.52 C ATOM 0 H1 ALA A 1 -0.526 0.276 -0.514 1.00 73.52 H new ATOM 0 H2 ALA A 1 -0.104 1.893 -0.214 1.00 73.52 H new ATOM 0 H3 ALA A 1 -0.664 1.432 -1.750 1.00 73.52 H new ATOM 0 HA ALA A 1 1.836 0.572 -0.456 1.00 74.14 H new ATOM 0 HB1 ALA A 1 2.317 -0.498 -2.633 1.00 64.52 H new ATOM 0 HB2 ALA A 1 0.870 -1.191 -1.863 1.00 64.52 H new ATOM 0 HB3 ALA A 1 0.698 -0.039 -3.209 1.00 64.52 H new ATOM 11 N CYS A 2 3.192 1.969 -2.299 1.00 62.22 N ATOM 12 CA CYS A 2 3.932 3.077 -2.891 1.00 24.33 C ATOM 13 C CYS A 2 3.520 3.292 -4.344 1.00 13.31 C ATOM 14 O CYS A 2 3.441 2.344 -5.126 1.00 12.55 O ATOM 15 CB CYS A 2 5.437 2.813 -2.810 1.00 63.33 C ATOM 16 SG CYS A 2 6.009 2.263 -1.170 1.00 42.42 S ATOM 0 H CYS A 2 3.735 1.114 -2.183 1.00 62.22 H new ATOM 0 HA CYS A 2 3.697 3.980 -2.328 1.00 24.33 H new ATOM 0 HB2 CYS A 2 5.702 2.056 -3.548 1.00 63.33 H new ATOM 0 HB3 CYS A 2 5.970 3.724 -3.082 1.00 63.33 H new ATOM 0 HG CYS A 2 6.847 1.279 -1.310 1.00 42.42 H new ATOM 21 N VAL A 3 3.257 4.546 -4.699 1.00 45.20 N ATOM 22 CA VAL A 3 2.854 4.887 -6.058 1.00 3.50 C ATOM 23 C VAL A 3 3.967 5.627 -6.792 1.00 63.42 C ATOM 24 O VAL A 3 4.107 5.506 -8.009 1.00 4.53 O ATOM 25 CB VAL A 3 1.584 5.758 -6.064 1.00 53.15 C ATOM 26 CG1 VAL A 3 0.442 5.042 -5.359 1.00 1.33 C ATOM 27 CG2 VAL A 3 1.859 7.107 -5.417 1.00 62.05 C ATOM 0 H VAL A 3 3.316 5.342 -4.064 1.00 45.20 H new ATOM 0 HA VAL A 3 2.645 3.948 -6.571 1.00 3.50 H new ATOM 0 HB VAL A 3 1.289 5.931 -7.099 1.00 53.15 H new ATOM 0 HG11 VAL A 3 -0.447 5.673 -5.373 1.00 1.33 H new ATOM 0 HG12 VAL A 3 0.229 4.104 -5.871 1.00 1.33 H new ATOM 0 HG13 VAL A 3 0.724 4.836 -4.327 1.00 1.33 H new ATOM 0 HG21 VAL A 3 0.950 7.709 -5.430 1.00 62.05 H new ATOM 0 HG22 VAL A 3 2.180 6.957 -4.386 1.00 62.05 H new ATOM 0 HG23 VAL A 3 2.644 7.623 -5.970 1.00 62.05 H new ATOM 37 N GLU A 4 4.757 6.391 -6.044 1.00 34.12 N ATOM 38 CA GLU A 4 5.858 7.150 -6.625 1.00 12.02 C ATOM 39 C GLU A 4 6.985 7.335 -5.613 1.00 30.41 C ATOM 40 O GLU A 4 7.590 8.402 -5.530 1.00 42.32 O ATOM 41 CB GLU A 4 5.365 8.515 -7.111 1.00 22.24 C ATOM 42 CG GLU A 4 4.851 9.409 -5.995 1.00 34.42 C ATOM 43 CD GLU A 4 4.240 10.696 -6.513 1.00 43.33 C ATOM 44 OE1 GLU A 4 4.182 10.871 -7.748 1.00 61.23 O ATOM 45 OE2 GLU A 4 3.821 11.530 -5.683 1.00 34.50 O ATOM 0 H GLU A 4 4.655 6.501 -5.035 1.00 34.12 H new ATOM 0 HA GLU A 4 6.245 6.588 -7.475 1.00 12.02 H new ATOM 0 HB2 GLU A 4 6.180 9.024 -7.627 1.00 22.24 H new ATOM 0 HB3 GLU A 4 4.570 8.366 -7.841 1.00 22.24 H new ATOM 0 HG2 GLU A 4 4.106 8.866 -5.414 1.00 34.42 H new ATOM 0 HG3 GLU A 4 5.672 9.647 -5.318 1.00 34.42 H new ATOM 52 N ASN A 5 7.260 6.285 -4.845 1.00 1.54 N ATOM 53 CA ASN A 5 8.313 6.331 -3.837 1.00 4.30 C ATOM 54 C ASN A 5 7.963 7.319 -2.728 1.00 50.13 C ATOM 55 O ASN A 5 7.820 8.518 -2.972 1.00 22.32 O ATOM 56 CB ASN A 5 9.646 6.721 -4.480 1.00 22.43 C ATOM 57 CG ASN A 5 9.792 6.173 -5.886 1.00 73.32 C ATOM 58 OD1 ASN A 5 9.707 4.964 -6.105 1.00 52.24 O ATOM 59 ND2 ASN A 5 10.012 7.062 -6.848 1.00 24.15 N ATOM 0 H ASN A 5 6.769 5.393 -4.902 1.00 1.54 H new ATOM 0 HA ASN A 5 8.405 5.337 -3.398 1.00 4.30 H new ATOM 0 HB2 ASN A 5 9.730 7.807 -4.506 1.00 22.43 H new ATOM 0 HB3 ASN A 5 10.465 6.353 -3.863 1.00 22.43 H new ATOM 0 HD21 ASN A 5 10.118 6.752 -7.814 1.00 24.15 H new ATOM 0 HD22 ASN A 5 10.075 8.054 -6.621 1.00 24.15 H new ATOM 66 N CYS A 6 7.826 6.808 -1.509 1.00 63.14 N ATOM 67 CA CYS A 6 7.493 7.643 -0.362 1.00 51.42 C ATOM 68 C CYS A 6 8.474 8.805 -0.231 1.00 64.53 C ATOM 69 O CYS A 6 8.138 9.857 0.313 1.00 63.45 O ATOM 70 CB CYS A 6 7.498 6.810 0.921 1.00 71.02 C ATOM 71 SG CYS A 6 5.843 6.516 1.623 1.00 72.01 S ATOM 0 H CYS A 6 7.941 5.818 -1.290 1.00 63.14 H new ATOM 0 HA CYS A 6 6.494 8.050 -0.519 1.00 51.42 H new ATOM 0 HB2 CYS A 6 7.970 5.849 0.716 1.00 71.02 H new ATOM 0 HB3 CYS A 6 8.113 7.314 1.667 1.00 71.02 H new ATOM 76 N ARG A 7 9.689 8.605 -0.734 1.00 15.22 N ATOM 77 CA ARG A 7 10.719 9.634 -0.673 1.00 2.55 C ATOM 78 C ARG A 7 10.239 10.924 -1.332 1.00 3.45 C ATOM 79 O ARG A 7 10.035 11.938 -0.663 1.00 24.34 O ATOM 80 CB ARG A 7 11.999 9.146 -1.354 1.00 53.33 C ATOM 81 CG ARG A 7 13.220 9.178 -0.451 1.00 24.33 C ATOM 82 CD ARG A 7 14.495 9.420 -1.245 1.00 34.33 C ATOM 83 NE ARG A 7 15.008 8.191 -1.844 1.00 74.21 N ATOM 84 CZ ARG A 7 16.039 8.156 -2.681 1.00 11.03 C ATOM 85 NH1 ARG A 7 16.664 9.277 -3.015 1.00 30.45 N ATOM 86 NH2 ARG A 7 16.447 6.998 -3.185 1.00 2.52 N ATOM 0 H ARG A 7 9.983 7.740 -1.188 1.00 15.22 H new ATOM 0 HA ARG A 7 10.930 9.839 0.376 1.00 2.55 H new ATOM 0 HB2 ARG A 7 11.846 8.126 -1.708 1.00 53.33 H new ATOM 0 HB3 ARG A 7 12.191 9.763 -2.232 1.00 53.33 H new ATOM 0 HG2 ARG A 7 13.101 9.963 0.296 1.00 24.33 H new ATOM 0 HG3 ARG A 7 13.300 8.234 0.088 1.00 24.33 H new ATOM 0 HD2 ARG A 7 14.300 10.152 -2.029 1.00 34.33 H new ATOM 0 HD3 ARG A 7 15.254 9.849 -0.590 1.00 34.33 H new ATOM 0 HE ARG A 7 14.550 7.311 -1.607 1.00 74.21 H new ATOM 0 HH11 ARG A 7 16.353 10.169 -2.629 1.00 30.45 H new ATOM 0 HH12 ARG A 7 17.455 9.248 -3.658 1.00 30.45 H new ATOM 0 HH21 ARG A 7 15.969 6.134 -2.930 1.00 2.52 H new ATOM 0 HH22 ARG A 7 17.239 6.972 -3.828 1.00 2.52 H new ATOM 100 N LYS A 8 10.061 10.880 -2.647 1.00 62.45 N ATOM 101 CA LYS A 8 9.605 12.043 -3.398 1.00 52.13 C ATOM 102 C LYS A 8 8.150 12.364 -3.072 1.00 53.54 C ATOM 103 O LYS A 8 7.756 13.530 -3.030 1.00 51.33 O ATOM 104 CB LYS A 8 9.760 11.799 -4.901 1.00 71.01 C ATOM 105 CG LYS A 8 10.212 13.026 -5.673 1.00 44.22 C ATOM 106 CD LYS A 8 11.638 12.874 -6.176 1.00 4.43 C ATOM 107 CE LYS A 8 11.675 12.310 -7.588 1.00 14.13 C ATOM 108 NZ LYS A 8 13.069 12.149 -8.085 1.00 40.21 N ATOM 0 H LYS A 8 10.226 10.050 -3.216 1.00 62.45 H new ATOM 0 HA LYS A 8 10.221 12.895 -3.109 1.00 52.13 H new ATOM 0 HB2 LYS A 8 10.480 10.996 -5.058 1.00 71.01 H new ATOM 0 HB3 LYS A 8 8.807 11.456 -5.305 1.00 71.01 H new ATOM 0 HG2 LYS A 8 9.543 13.193 -6.517 1.00 44.22 H new ATOM 0 HG3 LYS A 8 10.143 13.906 -5.033 1.00 44.22 H new ATOM 0 HD2 LYS A 8 12.137 13.843 -6.157 1.00 4.43 H new ATOM 0 HD3 LYS A 8 12.193 12.217 -5.506 1.00 4.43 H new ATOM 0 HE2 LYS A 8 11.169 11.345 -7.607 1.00 14.13 H new ATOM 0 HE3 LYS A 8 11.125 12.971 -8.258 1.00 14.13 H new ATOM 0 HZ1 LYS A 8 13.051 11.762 -9.050 1.00 40.21 H new ATOM 0 HZ2 LYS A 8 13.544 13.074 -8.091 1.00 40.21 H new ATOM 0 HZ3 LYS A 8 13.587 11.498 -7.461 1.00 40.21 H new ATOM 122 N TYR A 9 7.357 11.324 -2.841 1.00 55.42 N ATOM 123 CA TYR A 9 5.945 11.496 -2.520 1.00 12.42 C ATOM 124 C TYR A 9 5.772 12.344 -1.263 1.00 35.41 C ATOM 125 O TYR A 9 4.938 13.249 -1.220 1.00 44.30 O ATOM 126 CB TYR A 9 5.274 10.135 -2.327 1.00 45.00 C ATOM 127 CG TYR A 9 3.936 10.213 -1.628 1.00 21.41 C ATOM 128 CD1 TYR A 9 2.860 10.866 -2.215 1.00 72.24 C ATOM 129 CD2 TYR A 9 3.748 9.632 -0.380 1.00 33.43 C ATOM 130 CE1 TYR A 9 1.636 10.940 -1.580 1.00 34.33 C ATOM 131 CE2 TYR A 9 2.527 9.699 0.263 1.00 54.33 C ATOM 132 CZ TYR A 9 1.474 10.355 -0.341 1.00 71.20 C ATOM 133 OH TYR A 9 0.256 10.425 0.295 1.00 75.02 O ATOM 0 H TYR A 9 7.668 10.353 -2.870 1.00 55.42 H new ATOM 0 HA TYR A 9 5.469 12.012 -3.354 1.00 12.42 H new ATOM 0 HB2 TYR A 9 5.139 9.665 -3.301 1.00 45.00 H new ATOM 0 HB3 TYR A 9 5.938 9.490 -1.751 1.00 45.00 H new ATOM 0 HD1 TYR A 9 2.983 11.324 -3.185 1.00 72.24 H new ATOM 0 HD2 TYR A 9 4.571 9.119 0.096 1.00 33.43 H new ATOM 0 HE1 TYR A 9 0.810 11.453 -2.051 1.00 34.33 H new ATOM 0 HE2 TYR A 9 2.398 9.241 1.232 1.00 54.33 H new ATOM 0 HH TYR A 9 0.310 9.962 1.157 1.00 75.02 H new ATOM 143 N CYS A 10 6.565 12.043 -0.241 1.00 24.24 N ATOM 144 CA CYS A 10 6.502 12.775 1.019 1.00 62.15 C ATOM 145 C CYS A 10 7.322 14.060 0.942 1.00 30.23 C ATOM 146 O CYS A 10 6.962 15.073 1.541 1.00 25.24 O ATOM 147 CB CYS A 10 7.010 11.901 2.167 1.00 35.40 C ATOM 148 SG CYS A 10 6.178 12.207 3.758 1.00 14.24 S ATOM 0 H CYS A 10 7.260 11.296 -0.260 1.00 24.24 H new ATOM 0 HA CYS A 10 5.461 13.039 1.206 1.00 62.15 H new ATOM 0 HB2 CYS A 10 6.880 10.853 1.897 1.00 35.40 H new ATOM 0 HB3 CYS A 10 8.080 12.068 2.291 1.00 35.40 H new ATOM 153 N GLN A 11 8.424 14.009 0.201 1.00 22.24 N ATOM 154 CA GLN A 11 9.295 15.168 0.047 1.00 11.24 C ATOM 155 C GLN A 11 8.557 16.317 -0.631 1.00 55.15 C ATOM 156 O GLN A 11 8.936 17.480 -0.492 1.00 51.14 O ATOM 157 CB GLN A 11 10.538 14.795 -0.763 1.00 15.31 C ATOM 158 CG GLN A 11 11.663 14.218 0.080 1.00 1.22 C ATOM 159 CD GLN A 11 12.671 13.442 -0.744 1.00 72.33 C ATOM 160 OE1 GLN A 11 12.899 13.746 -1.915 1.00 54.44 O ATOM 161 NE2 GLN A 11 13.281 12.431 -0.136 1.00 1.52 N ATOM 0 H GLN A 11 8.735 13.178 -0.302 1.00 22.24 H new ATOM 0 HA GLN A 11 9.603 15.494 1.041 1.00 11.24 H new ATOM 0 HB2 GLN A 11 10.259 14.070 -1.527 1.00 15.31 H new ATOM 0 HB3 GLN A 11 10.902 15.681 -1.283 1.00 15.31 H new ATOM 0 HG2 GLN A 11 12.173 15.028 0.602 1.00 1.22 H new ATOM 0 HG3 GLN A 11 11.241 13.563 0.842 1.00 1.22 H new ATOM 0 HE21 GLN A 11 13.062 12.214 0.836 1.00 1.52 H new ATOM 0 HE22 GLN A 11 13.969 11.872 -0.641 1.00 1.52 H new ATOM 170 N ASP A 12 7.501 15.983 -1.366 1.00 1.41 N ATOM 171 CA ASP A 12 6.709 16.987 -2.066 1.00 53.53 C ATOM 172 C ASP A 12 5.748 17.687 -1.109 1.00 64.41 C ATOM 173 O ASP A 12 5.277 18.791 -1.381 1.00 61.14 O ATOM 174 CB ASP A 12 5.927 16.343 -3.212 1.00 61.12 C ATOM 175 CG ASP A 12 5.755 17.278 -4.393 1.00 62.44 C ATOM 176 OD1 ASP A 12 6.775 17.798 -4.892 1.00 63.44 O ATOM 177 OD2 ASP A 12 4.601 17.488 -4.820 1.00 14.35 O ATOM 0 H ASP A 12 7.174 15.025 -1.492 1.00 1.41 H new ATOM 0 HA ASP A 12 7.392 17.731 -2.475 1.00 53.53 H new ATOM 0 HB2 ASP A 12 6.444 15.441 -3.539 1.00 61.12 H new ATOM 0 HB3 ASP A 12 4.946 16.035 -2.850 1.00 61.12 H new ATOM 182 N LYS A 13 5.461 17.036 0.013 1.00 23.51 N ATOM 183 CA LYS A 13 4.557 17.593 1.012 1.00 44.30 C ATOM 184 C LYS A 13 5.327 18.052 2.246 1.00 30.15 C ATOM 185 O LYS A 13 4.744 18.580 3.192 1.00 3.53 O ATOM 186 CB LYS A 13 3.503 16.558 1.411 1.00 42.05 C ATOM 187 CG LYS A 13 4.076 15.175 1.668 1.00 11.13 C ATOM 188 CD LYS A 13 2.988 14.181 2.040 1.00 1.52 C ATOM 189 CE LYS A 13 3.008 13.864 3.528 1.00 53.34 C ATOM 190 NZ LYS A 13 1.669 14.051 4.152 1.00 32.52 N ATOM 0 H LYS A 13 5.842 16.121 0.253 1.00 23.51 H new ATOM 0 HA LYS A 13 4.059 18.458 0.573 1.00 44.30 H new ATOM 0 HB2 LYS A 13 2.990 16.902 2.309 1.00 42.05 H new ATOM 0 HB3 LYS A 13 2.754 16.491 0.622 1.00 42.05 H new ATOM 0 HG2 LYS A 13 4.600 14.826 0.778 1.00 11.13 H new ATOM 0 HG3 LYS A 13 4.811 15.228 2.471 1.00 11.13 H new ATOM 0 HD2 LYS A 13 2.014 14.587 1.766 1.00 1.52 H new ATOM 0 HD3 LYS A 13 3.122 13.262 1.469 1.00 1.52 H new ATOM 0 HE2 LYS A 13 3.337 12.836 3.676 1.00 53.34 H new ATOM 0 HE3 LYS A 13 3.734 14.506 4.027 1.00 53.34 H new ATOM 0 HZ1 LYS A 13 1.724 13.825 5.166 1.00 32.52 H new ATOM 0 HZ2 LYS A 13 1.365 15.039 4.033 1.00 32.52 H new ATOM 0 HZ3 LYS A 13 0.981 13.420 3.694 1.00 32.52 H new ATOM 204 N GLY A 14 6.641 17.847 2.230 1.00 53.04 N ATOM 205 CA GLY A 14 7.468 18.247 3.353 1.00 63.33 C ATOM 206 C GLY A 14 8.050 17.060 4.095 1.00 2.22 C ATOM 207 O GLY A 14 7.409 16.501 4.984 1.00 30.41 O ATOM 0 H GLY A 14 7.147 17.411 1.459 1.00 53.04 H new ATOM 0 HA2 GLY A 14 8.279 18.881 2.995 1.00 63.33 H new ATOM 0 HA3 GLY A 14 6.874 18.847 4.042 1.00 63.33 H new ATOM 211 N ALA A 15 9.268 16.674 3.729 1.00 1.31 N ATOM 212 CA ALA A 15 9.936 15.547 4.367 1.00 22.11 C ATOM 213 C ALA A 15 11.394 15.453 3.929 1.00 52.00 C ATOM 214 O ALA A 15 11.743 15.840 2.814 1.00 53.24 O ATOM 215 CB ALA A 15 9.204 14.251 4.051 1.00 54.40 C ATOM 0 H ALA A 15 9.812 17.126 2.994 1.00 1.31 H new ATOM 0 HA ALA A 15 9.917 15.709 5.445 1.00 22.11 H new ATOM 0 HB1 ALA A 15 9.714 13.418 4.534 1.00 54.40 H new ATOM 0 HB2 ALA A 15 8.180 14.312 4.420 1.00 54.40 H new ATOM 0 HB3 ALA A 15 9.193 14.093 2.973 1.00 54.40 H new ATOM 221 N ARG A 16 12.241 14.937 4.814 1.00 52.42 N ATOM 222 CA ARG A 16 13.661 14.795 4.518 1.00 24.14 C ATOM 223 C ARG A 16 13.931 13.502 3.754 1.00 54.24 C ATOM 224 O ARG A 16 14.628 13.503 2.740 1.00 12.01 O ATOM 225 CB ARG A 16 14.478 14.814 5.812 1.00 35.12 C ATOM 226 CG ARG A 16 15.220 16.120 6.045 1.00 34.31 C ATOM 227 CD ARG A 16 14.283 17.213 6.536 1.00 62.31 C ATOM 228 NE ARG A 16 14.799 17.880 7.728 1.00 14.42 N ATOM 229 CZ ARG A 16 15.750 18.807 7.698 1.00 22.23 C ATOM 230 NH1 ARG A 16 16.287 19.174 6.543 1.00 72.43 N ATOM 231 NH2 ARG A 16 16.166 19.369 8.826 1.00 64.31 N ATOM 0 H ARG A 16 11.968 14.611 5.741 1.00 52.42 H new ATOM 0 HA ARG A 16 13.962 15.636 3.893 1.00 24.14 H new ATOM 0 HB2 ARG A 16 13.812 14.629 6.655 1.00 35.12 H new ATOM 0 HB3 ARG A 16 15.198 13.996 5.789 1.00 35.12 H new ATOM 0 HG2 ARG A 16 16.013 15.964 6.776 1.00 34.31 H new ATOM 0 HG3 ARG A 16 15.698 16.438 5.119 1.00 34.31 H new ATOM 0 HD2 ARG A 16 14.136 17.948 5.744 1.00 62.31 H new ATOM 0 HD3 ARG A 16 13.306 16.782 6.756 1.00 62.31 H new ATOM 0 HE ARG A 16 14.408 17.620 8.633 1.00 14.42 H new ATOM 0 HH11 ARG A 16 15.970 18.744 5.674 1.00 72.43 H new ATOM 0 HH12 ARG A 16 17.017 19.886 6.523 1.00 72.43 H new ATOM 0 HH21 ARG A 16 15.755 19.089 9.717 1.00 64.31 H new ATOM 0 HH22 ARG A 16 16.896 20.081 8.802 1.00 64.31 H new ATOM 245 N ASN A 17 13.373 12.401 4.247 1.00 11.43 N ATOM 246 CA ASN A 17 13.554 11.102 3.611 1.00 33.41 C ATOM 247 C ASN A 17 12.364 10.189 3.892 1.00 61.45 C ATOM 248 O ASN A 17 12.007 9.954 5.045 1.00 32.51 O ATOM 249 CB ASN A 17 14.844 10.444 4.105 1.00 34.43 C ATOM 250 CG ASN A 17 15.433 9.489 3.085 1.00 22.12 C ATOM 251 OD1 ASN A 17 16.189 9.895 2.203 1.00 41.24 O ATOM 252 ND2 ASN A 17 15.089 8.212 3.202 1.00 33.32 N ATOM 0 H ASN A 17 12.792 12.383 5.085 1.00 11.43 H new ATOM 0 HA ASN A 17 13.623 11.259 2.535 1.00 33.41 H new ATOM 0 HB2 ASN A 17 15.576 11.217 4.340 1.00 34.43 H new ATOM 0 HB3 ASN A 17 14.642 9.904 5.030 1.00 34.43 H new ATOM 0 HD21 ASN A 17 15.455 7.523 2.545 1.00 33.32 H new ATOM 0 HD22 ASN A 17 14.459 7.920 3.949 1.00 33.32 H new ATOM 259 N GLY A 18 11.754 9.676 2.827 1.00 65.31 N ATOM 260 CA GLY A 18 10.612 8.794 2.979 1.00 21.13 C ATOM 261 C GLY A 18 10.820 7.453 2.303 1.00 3.23 C ATOM 262 O GLY A 18 11.627 7.333 1.381 1.00 72.31 O ATOM 0 H GLY A 18 12.031 9.856 1.862 1.00 65.31 H new ATOM 0 HA2 GLY A 18 10.418 8.636 4.040 1.00 21.13 H new ATOM 0 HA3 GLY A 18 9.728 9.275 2.561 1.00 21.13 H new ATOM 266 N LYS A 19 10.093 6.441 2.763 1.00 15.23 N ATOM 267 CA LYS A 19 10.201 5.101 2.198 1.00 14.42 C ATOM 268 C LYS A 19 8.950 4.282 2.499 1.00 72.35 C ATOM 269 O LYS A 19 7.976 4.795 3.050 1.00 2.34 O ATOM 270 CB LYS A 19 11.436 4.389 2.754 1.00 13.21 C ATOM 271 CG LYS A 19 12.070 5.104 3.934 1.00 3.05 C ATOM 272 CD LYS A 19 13.229 4.308 4.511 1.00 31.03 C ATOM 273 CE LYS A 19 12.784 3.446 5.683 1.00 62.44 C ATOM 274 NZ LYS A 19 13.940 2.805 6.370 1.00 54.00 N ATOM 0 H LYS A 19 9.422 6.523 3.527 1.00 15.23 H new ATOM 0 HA LYS A 19 10.300 5.196 1.117 1.00 14.42 H new ATOM 0 HB2 LYS A 19 11.157 3.380 3.058 1.00 13.21 H new ATOM 0 HB3 LYS A 19 12.176 4.289 1.960 1.00 13.21 H new ATOM 0 HG2 LYS A 19 12.423 6.086 3.619 1.00 3.05 H new ATOM 0 HG3 LYS A 19 11.319 5.268 4.707 1.00 3.05 H new ATOM 0 HD2 LYS A 19 13.659 3.675 3.735 1.00 31.03 H new ATOM 0 HD3 LYS A 19 14.014 4.990 4.837 1.00 31.03 H new ATOM 0 HE2 LYS A 19 12.232 4.059 6.396 1.00 62.44 H new ATOM 0 HE3 LYS A 19 12.100 2.676 5.328 1.00 62.44 H new ATOM 0 HZ1 LYS A 19 13.596 2.226 7.162 1.00 54.00 H new ATOM 0 HZ2 LYS A 19 14.452 2.200 5.697 1.00 54.00 H new ATOM 0 HZ3 LYS A 19 14.581 3.540 6.731 1.00 54.00 H new ATOM 288 N CYS A 20 8.983 3.004 2.133 1.00 2.53 N ATOM 289 CA CYS A 20 7.853 2.113 2.364 1.00 22.23 C ATOM 290 C CYS A 20 8.059 1.292 3.634 1.00 32.12 C ATOM 291 O CYS A 20 9.191 0.993 4.015 1.00 32.43 O ATOM 292 CB CYS A 20 7.659 1.180 1.167 1.00 43.41 C ATOM 293 SG CYS A 20 6.472 1.796 -0.070 1.00 32.31 S ATOM 0 H CYS A 20 9.781 2.563 1.675 1.00 2.53 H new ATOM 0 HA CYS A 20 6.959 2.725 2.488 1.00 22.23 H new ATOM 0 HB2 CYS A 20 8.623 1.022 0.683 1.00 43.41 H new ATOM 0 HB3 CYS A 20 7.320 0.209 1.528 1.00 43.41 H new ATOM 0 HG CYS A 20 7.116 2.383 -1.035 1.00 32.31 H new ATOM 298 N ILE A 21 6.957 0.931 4.284 1.00 41.33 N ATOM 299 CA ILE A 21 7.016 0.144 5.509 1.00 5.31 C ATOM 300 C ILE A 21 6.008 -0.999 5.477 1.00 21.24 C ATOM 301 O ILE A 21 5.032 -0.959 4.729 1.00 3.03 O ATOM 302 CB ILE A 21 6.749 1.015 6.751 1.00 43.00 C ATOM 303 CG1 ILE A 21 7.149 0.264 8.023 1.00 40.22 C ATOM 304 CG2 ILE A 21 5.284 1.422 6.808 1.00 64.44 C ATOM 305 CD1 ILE A 21 7.767 1.152 9.080 1.00 50.41 C ATOM 0 H ILE A 21 6.013 1.171 3.982 1.00 41.33 H new ATOM 0 HA ILE A 21 8.024 -0.266 5.573 1.00 5.31 H new ATOM 0 HB ILE A 21 7.354 1.919 6.680 1.00 43.00 H new ATOM 0 HG12 ILE A 21 6.268 -0.224 8.440 1.00 40.22 H new ATOM 0 HG13 ILE A 21 7.856 -0.524 7.763 1.00 40.22 H new ATOM 0 HG21 ILE A 21 5.111 2.037 7.691 1.00 64.44 H new ATOM 0 HG22 ILE A 21 5.029 1.991 5.914 1.00 64.44 H new ATOM 0 HG23 ILE A 21 4.660 0.530 6.860 1.00 64.44 H new ATOM 0 HD11 ILE A 21 8.026 0.553 9.953 1.00 50.41 H new ATOM 0 HD12 ILE A 21 8.667 1.620 8.681 1.00 50.41 H new ATOM 0 HD13 ILE A 21 7.054 1.924 9.369 1.00 50.41 H new ATOM 317 N ASN A 22 6.250 -2.018 6.296 1.00 5.54 N ATOM 318 CA ASN A 22 5.363 -3.173 6.363 1.00 14.43 C ATOM 319 C ASN A 22 3.901 -2.739 6.314 1.00 52.44 C ATOM 320 O ASN A 22 3.165 -3.103 5.396 1.00 4.31 O ATOM 321 CB ASN A 22 5.626 -3.971 7.642 1.00 70.14 C ATOM 322 CG ASN A 22 5.919 -5.432 7.360 1.00 24.14 C ATOM 323 OD1 ASN A 22 5.377 -6.016 6.422 1.00 64.21 O ATOM 324 ND2 ASN A 22 6.781 -6.030 8.175 1.00 10.22 N ATOM 0 H ASN A 22 7.053 -2.067 6.922 1.00 5.54 H new ATOM 0 HA ASN A 22 5.566 -3.806 5.499 1.00 14.43 H new ATOM 0 HB2 ASN A 22 6.468 -3.530 8.176 1.00 70.14 H new ATOM 0 HB3 ASN A 22 4.759 -3.897 8.298 1.00 70.14 H new ATOM 0 HD21 ASN A 22 7.017 -7.012 8.036 1.00 10.22 H new ATOM 0 HD22 ASN A 22 7.207 -5.507 8.940 1.00 10.22 H new ATOM 331 N SER A 23 3.487 -1.958 7.306 1.00 12.15 N ATOM 332 CA SER A 23 2.112 -1.476 7.378 1.00 22.41 C ATOM 333 C SER A 23 1.679 -0.870 6.047 1.00 70.01 C ATOM 334 O SER A 23 0.555 -1.080 5.593 1.00 31.14 O ATOM 335 CB SER A 23 1.970 -0.440 8.494 1.00 2.41 C ATOM 336 OG SER A 23 1.731 -1.064 9.743 1.00 22.43 O ATOM 0 H SER A 23 4.084 -1.645 8.072 1.00 12.15 H new ATOM 0 HA SER A 23 1.466 -2.326 7.598 1.00 22.41 H new ATOM 0 HB2 SER A 23 2.877 0.162 8.553 1.00 2.41 H new ATOM 0 HB3 SER A 23 1.150 0.240 8.261 1.00 2.41 H new ATOM 0 HG SER A 23 1.646 -0.380 10.439 1.00 22.43 H new ATOM 342 N ASN A 24 2.580 -0.116 5.426 1.00 64.31 N ATOM 343 CA ASN A 24 2.292 0.522 4.147 1.00 64.04 C ATOM 344 C ASN A 24 3.429 1.453 3.735 1.00 13.21 C ATOM 345 O ASN A 24 4.264 1.101 2.901 1.00 15.22 O ATOM 346 CB ASN A 24 0.980 1.305 4.228 1.00 63.14 C ATOM 347 CG ASN A 24 -0.153 0.612 3.495 1.00 4.13 C ATOM 348 OD1 ASN A 24 -1.162 0.245 4.096 1.00 33.04 O ATOM 349 ND2 ASN A 24 0.011 0.430 2.190 1.00 32.11 N ATOM 0 H ASN A 24 3.516 0.068 5.788 1.00 64.31 H new ATOM 0 HA ASN A 24 2.195 -0.259 3.393 1.00 64.04 H new ATOM 0 HB2 ASN A 24 0.704 1.439 5.274 1.00 63.14 H new ATOM 0 HB3 ASN A 24 1.127 2.300 3.807 1.00 63.14 H new ATOM 0 HD21 ASN A 24 -0.717 -0.031 1.644 1.00 32.11 H new ATOM 0 HD22 ASN A 24 0.865 0.751 1.734 1.00 32.11 H new ATOM 356 N CYS A 25 3.455 2.643 4.326 1.00 14.01 N ATOM 357 CA CYS A 25 4.488 3.626 4.022 1.00 34.15 C ATOM 358 C CYS A 25 4.818 4.466 5.253 1.00 55.12 C ATOM 359 O CYS A 25 4.124 4.399 6.268 1.00 31.02 O ATOM 360 CB CYS A 25 4.036 4.534 2.877 1.00 13.32 C ATOM 361 SG CYS A 25 5.272 4.734 1.554 1.00 22.23 S ATOM 0 H CYS A 25 2.772 2.950 5.019 1.00 14.01 H new ATOM 0 HA CYS A 25 5.387 3.090 3.718 1.00 34.15 H new ATOM 0 HB2 CYS A 25 3.121 4.129 2.446 1.00 13.32 H new ATOM 0 HB3 CYS A 25 3.790 5.516 3.282 1.00 13.32 H new ATOM 366 N HIS A 26 5.881 5.257 5.154 1.00 1.54 N ATOM 367 CA HIS A 26 6.303 6.112 6.259 1.00 60.14 C ATOM 368 C HIS A 26 7.346 7.124 5.794 1.00 11.24 C ATOM 369 O HIS A 26 8.061 6.892 4.819 1.00 21.34 O ATOM 370 CB HIS A 26 6.869 5.265 7.399 1.00 44.22 C ATOM 371 CG HIS A 26 8.082 4.475 7.013 1.00 74.31 C ATOM 372 ND1 HIS A 26 8.499 4.326 5.707 1.00 10.41 N ATOM 373 CD2 HIS A 26 8.969 3.788 7.770 1.00 11.32 C ATOM 374 CE1 HIS A 26 9.590 3.582 5.678 1.00 74.43 C ATOM 375 NE2 HIS A 26 9.896 3.242 6.917 1.00 40.41 N ATOM 0 H HIS A 26 6.466 5.324 4.321 1.00 1.54 H new ATOM 0 HA HIS A 26 5.430 6.656 6.620 1.00 60.14 H new ATOM 0 HB2 HIS A 26 7.121 5.918 8.235 1.00 44.22 H new ATOM 0 HB3 HIS A 26 6.097 4.581 7.751 1.00 44.22 H new ATOM 0 HD1 HIS A 26 8.037 4.728 4.891 1.00 10.41 H new ATOM 0 HD2 HIS A 26 8.951 3.688 8.845 1.00 11.32 H new ATOM 0 HE1 HIS A 26 10.139 3.300 4.792 1.00 74.43 H new ATOM 383 N CYS A 27 7.426 8.248 6.498 1.00 5.42 N ATOM 384 CA CYS A 27 8.380 9.297 6.158 1.00 3.34 C ATOM 385 C CYS A 27 9.289 9.611 7.344 1.00 51.13 C ATOM 386 O CYS A 27 9.045 9.160 8.463 1.00 60.31 O ATOM 387 CB CYS A 27 7.643 10.563 5.718 1.00 53.21 C ATOM 388 SG CYS A 27 6.264 10.258 4.568 1.00 75.14 S ATOM 0 H CYS A 27 6.842 8.456 7.308 1.00 5.42 H new ATOM 0 HA CYS A 27 8.997 8.939 5.334 1.00 3.34 H new ATOM 0 HB2 CYS A 27 7.259 11.073 6.602 1.00 53.21 H new ATOM 0 HB3 CYS A 27 8.355 11.239 5.244 1.00 53.21 H new ATOM 393 N TYR A 28 10.336 10.387 7.089 1.00 4.34 N ATOM 394 CA TYR A 28 11.283 10.760 8.134 1.00 12.21 C ATOM 395 C TYR A 28 11.647 12.239 8.037 1.00 34.42 C ATOM 396 O TYR A 28 12.170 12.696 7.021 1.00 63.52 O ATOM 397 CB TYR A 28 12.547 9.905 8.035 1.00 60.20 C ATOM 398 CG TYR A 28 12.296 8.427 8.235 1.00 12.44 C ATOM 399 CD1 TYR A 28 11.691 7.664 7.244 1.00 1.51 C ATOM 400 CD2 TYR A 28 12.664 7.794 9.416 1.00 2.11 C ATOM 401 CE1 TYR A 28 11.459 6.315 7.423 1.00 20.45 C ATOM 402 CE2 TYR A 28 12.437 6.444 9.604 1.00 43.34 C ATOM 403 CZ TYR A 28 11.834 5.709 8.605 1.00 41.13 C ATOM 404 OH TYR A 28 11.606 4.364 8.787 1.00 51.34 O ATOM 0 H TYR A 28 10.551 10.770 6.168 1.00 4.34 H new ATOM 0 HA TYR A 28 10.808 10.584 9.099 1.00 12.21 H new ATOM 0 HB2 TYR A 28 13.003 10.058 7.057 1.00 60.20 H new ATOM 0 HB3 TYR A 28 13.266 10.247 8.780 1.00 60.20 H new ATOM 0 HD1 TYR A 28 11.397 8.135 6.317 1.00 1.51 H new ATOM 0 HD2 TYR A 28 13.136 8.367 10.201 1.00 2.11 H new ATOM 0 HE1 TYR A 28 10.987 5.737 6.642 1.00 20.45 H new ATOM 0 HE2 TYR A 28 12.730 5.967 10.528 1.00 43.34 H new ATOM 0 HH TYR A 28 11.386 3.950 7.926 1.00 51.34 H new ATOM 414 N TYR A 29 11.366 12.981 9.102 1.00 13.02 N ATOM 415 CA TYR A 29 11.661 14.408 9.138 1.00 10.43 C ATOM 416 C TYR A 29 13.027 14.666 9.767 1.00 11.41 C ATOM 417 O TYR A 29 13.359 15.800 10.109 1.00 22.12 O ATOM 418 CB TYR A 29 10.578 15.155 9.920 1.00 63.15 C ATOM 419 CG TYR A 29 9.172 14.728 9.564 1.00 20.45 C ATOM 420 CD1 TYR A 29 8.806 14.503 8.243 1.00 62.21 C ATOM 421 CD2 TYR A 29 8.209 14.550 10.550 1.00 61.30 C ATOM 422 CE1 TYR A 29 7.522 14.113 7.914 1.00 64.04 C ATOM 423 CE2 TYR A 29 6.923 14.159 10.230 1.00 24.40 C ATOM 424 CZ TYR A 29 6.585 13.942 8.911 1.00 71.24 C ATOM 425 OH TYR A 29 5.305 13.554 8.588 1.00 72.53 O ATOM 0 H TYR A 29 10.934 12.618 9.952 1.00 13.02 H new ATOM 0 HA TYR A 29 11.678 14.776 8.112 1.00 10.43 H new ATOM 0 HB2 TYR A 29 10.738 14.997 10.987 1.00 63.15 H new ATOM 0 HB3 TYR A 29 10.681 16.224 9.737 1.00 63.15 H new ATOM 0 HD1 TYR A 29 9.538 14.635 7.460 1.00 62.21 H new ATOM 0 HD2 TYR A 29 8.470 14.720 11.584 1.00 61.30 H new ATOM 0 HE1 TYR A 29 7.254 13.943 6.882 1.00 64.04 H new ATOM 0 HE2 TYR A 29 6.187 14.024 11.009 1.00 24.40 H new ATOM 0 HH TYR A 29 4.770 13.478 9.406 1.00 72.53 H new TER 435 TYR A 29