USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=13 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= -4.03 K(o=-3.7,f=-11!) USER MOD Set 1.2: A 28 TYR OH : rot 10:sc= 0.29 USER MOD Set 2.1: A 2 CYS SG : rot -4:sc= -27.4! USER MOD Set 2.2: A 6 CYS SG : rot 132:sc= -21.6! USER MOD Set 2.3: A 20 CYS SG : rot 119:sc= -18.8! USER MOD Set 2.4: A 25 CYS SG : rot -95:sc= -20.6! USER MOD Set 3.1: A 1 ALA N :NH3+ -126:sc= 0.594 (180deg=0) USER MOD Set 3.2: A 24 ASN :FLIP amide:sc= -1.01 F(o=-1.3,f=-0.42) USER MOD Single : A 5 ASN : amide:sc= -0.588 K(o=-0.59,f=-1.2) 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= -2.46 K(o=-2.5,f=-5!) USER MOD Single : A 13 LYS NZ :NH3+ -124:sc= 0.583 (180deg=-0.456) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.16 F(o=-1.1,f=-0.16) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) 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 -0.029 1.710 -0.406 1.00 11.54 N ATOM 2 CA ALA A 1 1.102 1.137 -1.125 1.00 12.24 C ATOM 3 C ALA A 1 1.920 2.223 -1.816 1.00 23.45 C ATOM 4 O ALA A 1 1.434 3.331 -2.043 1.00 63.11 O ATOM 5 CB ALA A 1 0.617 0.112 -2.139 1.00 44.24 C ATOM 0 H1 ALA A 1 -0.007 1.393 0.584 1.00 11.54 H new ATOM 0 H2 ALA A 1 0.028 2.748 -0.439 1.00 11.54 H new ATOM 0 H3 ALA A 1 -0.916 1.398 -0.850 1.00 11.54 H new ATOM 0 HA ALA A 1 1.747 0.639 -0.401 1.00 12.24 H new ATOM 0 HB1 ALA A 1 1.472 -0.308 -2.669 1.00 44.24 H new ATOM 0 HB2 ALA A 1 0.082 -0.685 -1.623 1.00 44.24 H new ATOM 0 HB3 ALA A 1 -0.051 0.594 -2.853 1.00 44.24 H new ATOM 11 N CYS A 2 3.165 1.898 -2.147 1.00 24.52 N ATOM 12 CA CYS A 2 4.053 2.845 -2.811 1.00 34.31 C ATOM 13 C CYS A 2 3.609 3.088 -4.250 1.00 51.25 C ATOM 14 O CYS A 2 3.366 2.146 -5.005 1.00 22.03 O ATOM 15 CB CYS A 2 5.492 2.328 -2.790 1.00 25.21 C ATOM 16 SG CYS A 2 6.049 1.743 -1.157 1.00 33.31 S ATOM 0 H CYS A 2 3.582 0.985 -1.966 1.00 24.52 H new ATOM 0 HA CYS A 2 4.006 3.790 -2.270 1.00 34.31 H new ATOM 0 HB2 CYS A 2 5.584 1.512 -3.507 1.00 25.21 H new ATOM 0 HB3 CYS A 2 6.157 3.124 -3.125 1.00 25.21 H new ATOM 0 HG CYS A 2 5.114 1.954 -0.278 1.00 33.31 H new ATOM 21 N VAL A 3 3.505 4.359 -4.625 1.00 3.50 N ATOM 22 CA VAL A 3 3.092 4.728 -5.974 1.00 24.11 C ATOM 23 C VAL A 3 4.192 5.501 -6.693 1.00 52.12 C ATOM 24 O VAL A 3 4.442 5.285 -7.878 1.00 63.53 O ATOM 25 CB VAL A 3 1.809 5.579 -5.955 1.00 40.42 C ATOM 26 CG1 VAL A 3 0.611 4.731 -5.555 1.00 42.52 C ATOM 27 CG2 VAL A 3 1.971 6.765 -5.016 1.00 54.22 C ATOM 0 H VAL A 3 3.701 5.151 -4.013 1.00 3.50 H new ATOM 0 HA VAL A 3 2.895 3.800 -6.510 1.00 24.11 H new ATOM 0 HB VAL A 3 1.633 5.962 -6.960 1.00 40.42 H new ATOM 0 HG11 VAL A 3 -0.286 5.350 -5.547 1.00 42.52 H new ATOM 0 HG12 VAL A 3 0.485 3.918 -6.271 1.00 42.52 H new ATOM 0 HG13 VAL A 3 0.775 4.316 -4.560 1.00 42.52 H new ATOM 0 HG21 VAL A 3 1.055 7.356 -5.015 1.00 54.22 H new ATOM 0 HG22 VAL A 3 2.172 6.405 -4.007 1.00 54.22 H new ATOM 0 HG23 VAL A 3 2.802 7.385 -5.353 1.00 54.22 H new ATOM 37 N GLU A 4 4.845 6.403 -5.968 1.00 1.43 N ATOM 38 CA GLU A 4 5.918 7.209 -6.538 1.00 2.42 C ATOM 39 C GLU A 4 7.059 7.382 -5.539 1.00 32.23 C ATOM 40 O GLU A 4 7.635 8.462 -5.419 1.00 62.13 O ATOM 41 CB GLU A 4 5.386 8.580 -6.963 1.00 24.33 C ATOM 42 CG GLU A 4 4.867 9.417 -5.806 1.00 20.43 C ATOM 43 CD GLU A 4 4.217 10.707 -6.265 1.00 10.32 C ATOM 44 OE1 GLU A 4 3.546 10.693 -7.318 1.00 30.53 O ATOM 45 OE2 GLU A 4 4.380 11.732 -5.570 1.00 54.52 O ATOM 0 H GLU A 4 4.650 6.594 -4.985 1.00 1.43 H new ATOM 0 HA GLU A 4 6.302 6.688 -7.415 1.00 2.42 H new ATOM 0 HB2 GLU A 4 6.181 9.128 -7.469 1.00 24.33 H new ATOM 0 HB3 GLU A 4 4.584 8.440 -7.688 1.00 24.33 H new ATOM 0 HG2 GLU A 4 4.144 8.833 -5.236 1.00 20.43 H new ATOM 0 HG3 GLU A 4 5.692 9.650 -5.132 1.00 20.43 H new ATOM 52 N ASN A 5 7.378 6.308 -4.823 1.00 12.31 N ATOM 53 CA ASN A 5 8.448 6.340 -3.833 1.00 3.30 C ATOM 54 C ASN A 5 8.093 7.271 -2.677 1.00 71.52 C ATOM 55 O ASN A 5 7.937 8.478 -2.863 1.00 25.13 O ATOM 56 CB ASN A 5 9.758 6.792 -4.482 1.00 40.40 C ATOM 57 CG ASN A 5 9.907 6.280 -5.902 1.00 31.15 C ATOM 58 OD1 ASN A 5 9.456 5.182 -6.227 1.00 71.33 O ATOM 59 ND2 ASN A 5 10.543 7.075 -6.754 1.00 14.31 N ATOM 0 H ASN A 5 6.911 5.406 -4.910 1.00 12.31 H new ATOM 0 HA ASN A 5 8.574 5.332 -3.439 1.00 3.30 H new ATOM 0 HB2 ASN A 5 9.802 7.881 -4.485 1.00 40.40 H new ATOM 0 HB3 ASN A 5 10.598 6.441 -3.882 1.00 40.40 H new ATOM 0 HD21 ASN A 5 10.674 6.784 -7.723 1.00 14.31 H new ATOM 0 HD22 ASN A 5 10.900 7.977 -6.440 1.00 14.31 H new ATOM 66 N CYS A 6 7.966 6.700 -1.484 1.00 1.54 N ATOM 67 CA CYS A 6 7.629 7.477 -0.297 1.00 3.04 C ATOM 68 C CYS A 6 8.559 8.679 -0.151 1.00 33.41 C ATOM 69 O CYS A 6 8.168 9.717 0.383 1.00 43.13 O ATOM 70 CB CYS A 6 7.713 6.599 0.954 1.00 41.05 C ATOM 71 SG CYS A 6 6.094 6.091 1.615 1.00 14.35 S ATOM 0 H CYS A 6 8.091 5.702 -1.313 1.00 1.54 H new ATOM 0 HA CYS A 6 6.608 7.841 -0.410 1.00 3.04 H new ATOM 0 HB2 CYS A 6 8.294 5.707 0.721 1.00 41.05 H new ATOM 0 HB3 CYS A 6 8.256 7.140 1.729 1.00 41.05 H new ATOM 0 HG CYS A 6 6.103 4.812 1.849 1.00 14.35 H new ATOM 76 N ARG A 7 9.790 8.529 -0.629 1.00 75.13 N ATOM 77 CA ARG A 7 10.775 9.601 -0.552 1.00 32.33 C ATOM 78 C ARG A 7 10.253 10.868 -1.222 1.00 0.53 C ATOM 79 O ARG A 7 9.967 11.863 -0.555 1.00 50.42 O ATOM 80 CB ARG A 7 12.086 9.166 -1.210 1.00 34.22 C ATOM 81 CG ARG A 7 13.272 9.162 -0.260 1.00 30.43 C ATOM 82 CD ARG A 7 14.590 9.084 -1.014 1.00 51.35 C ATOM 83 NE ARG A 7 14.800 10.249 -1.870 1.00 10.44 N ATOM 84 CZ ARG A 7 15.992 10.627 -2.317 1.00 43.21 C ATOM 85 NH1 ARG A 7 17.076 9.935 -1.993 1.00 34.03 N ATOM 86 NH2 ARG A 7 16.103 11.699 -3.091 1.00 54.14 N ATOM 0 H ARG A 7 10.129 7.676 -1.074 1.00 75.13 H new ATOM 0 HA ARG A 7 10.959 9.817 0.501 1.00 32.33 H new ATOM 0 HB2 ARG A 7 11.960 8.166 -1.625 1.00 34.22 H new ATOM 0 HB3 ARG A 7 12.302 9.832 -2.045 1.00 34.22 H new ATOM 0 HG2 ARG A 7 13.254 10.065 0.350 1.00 30.43 H new ATOM 0 HG3 ARG A 7 13.191 8.315 0.421 1.00 30.43 H new ATOM 0 HD2 ARG A 7 15.411 9.005 -0.302 1.00 51.35 H new ATOM 0 HD3 ARG A 7 14.607 8.179 -1.622 1.00 51.35 H new ATOM 0 HE ARG A 7 13.987 10.802 -2.139 1.00 10.44 H new ATOM 0 HH11 ARG A 7 16.996 9.110 -1.399 1.00 34.03 H new ATOM 0 HH12 ARG A 7 17.990 10.228 -2.338 1.00 34.03 H new ATOM 0 HH21 ARG A 7 15.272 12.234 -3.343 1.00 54.14 H new ATOM 0 HH22 ARG A 7 17.019 11.988 -3.434 1.00 54.14 H new ATOM 100 N LYS A 8 10.132 10.826 -2.544 1.00 70.31 N ATOM 101 CA LYS A 8 9.644 11.969 -3.306 1.00 2.43 C ATOM 102 C LYS A 8 8.175 12.240 -3.000 1.00 14.03 C ATOM 103 O LYS A 8 7.730 13.388 -3.008 1.00 40.22 O ATOM 104 CB LYS A 8 9.827 11.725 -4.805 1.00 43.23 C ATOM 105 CG LYS A 8 10.161 12.982 -5.590 1.00 1.21 C ATOM 106 CD LYS A 8 10.385 12.678 -7.062 1.00 21.13 C ATOM 107 CE LYS A 8 11.683 13.291 -7.566 1.00 75.34 C ATOM 108 NZ LYS A 8 11.844 13.115 -9.036 1.00 52.23 N ATOM 0 H LYS A 8 10.366 10.011 -3.111 1.00 70.31 H new ATOM 0 HA LYS A 8 10.225 12.843 -3.013 1.00 2.43 H new ATOM 0 HB2 LYS A 8 10.622 10.994 -4.951 1.00 43.23 H new ATOM 0 HB3 LYS A 8 8.913 11.287 -5.207 1.00 43.23 H new ATOM 0 HG2 LYS A 8 9.350 13.703 -5.486 1.00 1.21 H new ATOM 0 HG3 LYS A 8 11.055 13.445 -5.173 1.00 1.21 H new ATOM 0 HD2 LYS A 8 10.409 11.599 -7.212 1.00 21.13 H new ATOM 0 HD3 LYS A 8 9.549 13.063 -7.646 1.00 21.13 H new ATOM 0 HE2 LYS A 8 11.702 14.353 -7.323 1.00 75.34 H new ATOM 0 HE3 LYS A 8 12.526 12.831 -7.050 1.00 75.34 H new ATOM 0 HZ1 LYS A 8 12.740 13.546 -9.341 1.00 52.23 H new ATOM 0 HZ2 LYS A 8 11.852 12.101 -9.265 1.00 52.23 H new ATOM 0 HZ3 LYS A 8 11.053 13.575 -9.529 1.00 52.23 H new ATOM 122 N TYR A 9 7.426 11.177 -2.729 1.00 21.25 N ATOM 123 CA TYR A 9 6.006 11.300 -2.421 1.00 3.04 C ATOM 124 C TYR A 9 5.790 12.171 -1.187 1.00 10.30 C ATOM 125 O TYR A 9 4.818 12.923 -1.106 1.00 4.52 O ATOM 126 CB TYR A 9 5.390 9.918 -2.197 1.00 55.22 C ATOM 127 CG TYR A 9 4.034 9.961 -1.528 1.00 62.13 C ATOM 128 CD1 TYR A 9 2.896 10.312 -2.243 1.00 35.32 C ATOM 129 CD2 TYR A 9 3.892 9.649 -0.182 1.00 4.44 C ATOM 130 CE1 TYR A 9 1.656 10.353 -1.635 1.00 75.34 C ATOM 131 CE2 TYR A 9 2.656 9.686 0.434 1.00 41.32 C ATOM 132 CZ TYR A 9 1.541 10.039 -0.297 1.00 51.11 C ATOM 133 OH TYR A 9 0.307 10.077 0.311 1.00 2.43 O ATOM 0 H TYR A 9 7.779 10.220 -2.716 1.00 21.25 H new ATOM 0 HA TYR A 9 5.516 11.776 -3.270 1.00 3.04 H new ATOM 0 HB2 TYR A 9 5.296 9.411 -3.157 1.00 55.22 H new ATOM 0 HB3 TYR A 9 6.068 9.322 -1.587 1.00 55.22 H new ATOM 0 HD1 TYR A 9 2.982 10.557 -3.291 1.00 35.32 H new ATOM 0 HD2 TYR A 9 4.763 9.373 0.393 1.00 4.44 H new ATOM 0 HE1 TYR A 9 0.781 10.630 -2.205 1.00 75.34 H new ATOM 0 HE2 TYR A 9 2.563 9.440 1.482 1.00 41.32 H new ATOM 0 HH TYR A 9 0.399 9.828 1.254 1.00 2.43 H new ATOM 143 N CYS A 10 6.703 12.064 -0.228 1.00 4.42 N ATOM 144 CA CYS A 10 6.615 12.841 1.003 1.00 44.23 C ATOM 145 C CYS A 10 7.405 14.142 0.883 1.00 71.42 C ATOM 146 O CYS A 10 7.008 15.172 1.426 1.00 31.11 O ATOM 147 CB CYS A 10 7.136 12.023 2.186 1.00 64.44 C ATOM 148 SG CYS A 10 6.224 12.297 3.739 1.00 65.23 S ATOM 0 H CYS A 10 7.513 11.446 -0.279 1.00 4.42 H new ATOM 0 HA CYS A 10 5.567 13.087 1.173 1.00 44.23 H new ATOM 0 HB2 CYS A 10 7.088 10.964 1.931 1.00 64.44 H new ATOM 0 HB3 CYS A 10 8.187 12.265 2.347 1.00 64.44 H new ATOM 153 N GLN A 11 8.524 14.084 0.168 1.00 54.25 N ATOM 154 CA GLN A 11 9.369 15.257 -0.023 1.00 53.12 C ATOM 155 C GLN A 11 8.621 16.349 -0.782 1.00 25.11 C ATOM 156 O GLN A 11 8.963 17.528 -0.688 1.00 53.14 O ATOM 157 CB GLN A 11 10.643 14.876 -0.778 1.00 44.01 C ATOM 158 CG GLN A 11 11.656 14.130 0.076 1.00 71.35 C ATOM 159 CD GLN A 11 12.511 13.175 -0.734 1.00 44.52 C ATOM 160 OE1 GLN A 11 12.355 13.063 -1.950 1.00 62.04 O ATOM 161 NE2 GLN A 11 13.423 12.482 -0.062 1.00 71.35 N ATOM 0 H GLN A 11 8.866 13.238 -0.288 1.00 54.25 H new ATOM 0 HA GLN A 11 9.639 15.643 0.960 1.00 53.12 H new ATOM 0 HB2 GLN A 11 10.376 14.257 -1.635 1.00 44.01 H new ATOM 0 HB3 GLN A 11 11.107 15.781 -1.171 1.00 44.01 H new ATOM 0 HG2 GLN A 11 12.300 14.850 0.581 1.00 71.35 H new ATOM 0 HG3 GLN A 11 11.131 13.573 0.852 1.00 71.35 H new ATOM 0 HE21 GLN A 11 13.518 12.607 0.946 1.00 71.35 H new ATOM 0 HE22 GLN A 11 14.029 11.825 -0.554 1.00 71.35 H new ATOM 170 N ASP A 12 7.602 15.948 -1.533 1.00 15.32 N ATOM 171 CA ASP A 12 6.805 16.893 -2.308 1.00 21.15 C ATOM 172 C ASP A 12 5.742 17.552 -1.434 1.00 5.31 C ATOM 173 O ASP A 12 5.110 18.529 -1.837 1.00 70.20 O ATOM 174 CB ASP A 12 6.143 16.185 -3.490 1.00 61.35 C ATOM 175 CG ASP A 12 6.027 17.079 -4.709 1.00 71.23 C ATOM 176 OD1 ASP A 12 7.071 17.386 -5.321 1.00 62.52 O ATOM 177 OD2 ASP A 12 4.892 17.473 -5.051 1.00 32.43 O ATOM 0 H ASP A 12 7.308 14.975 -1.622 1.00 15.32 H new ATOM 0 HA ASP A 12 7.471 17.668 -2.686 1.00 21.15 H new ATOM 0 HB2 ASP A 12 6.720 15.297 -3.748 1.00 61.35 H new ATOM 0 HB3 ASP A 12 5.150 15.845 -3.196 1.00 61.35 H new ATOM 182 N LYS A 13 5.550 17.012 -0.236 1.00 21.35 N ATOM 183 CA LYS A 13 4.564 17.546 0.696 1.00 5.54 C ATOM 184 C LYS A 13 5.227 17.977 2.001 1.00 11.31 C ATOM 185 O LYS A 13 4.552 18.381 2.947 1.00 22.45 O ATOM 186 CB LYS A 13 3.483 16.502 0.982 1.00 51.12 C ATOM 187 CG LYS A 13 4.038 15.140 1.363 1.00 53.42 C ATOM 188 CD LYS A 13 2.976 14.058 1.262 1.00 64.31 C ATOM 189 CE LYS A 13 2.225 13.890 2.573 1.00 14.35 C ATOM 190 NZ LYS A 13 3.100 13.350 3.650 1.00 64.12 N ATOM 0 H LYS A 13 6.065 16.204 0.113 1.00 21.35 H new ATOM 0 HA LYS A 13 4.103 18.420 0.236 1.00 5.54 H new ATOM 0 HB2 LYS A 13 2.845 16.863 1.788 1.00 51.12 H new ATOM 0 HB3 LYS A 13 2.852 16.394 0.100 1.00 51.12 H new ATOM 0 HG2 LYS A 13 4.875 14.892 0.711 1.00 53.42 H new ATOM 0 HG3 LYS A 13 4.427 15.176 2.381 1.00 53.42 H new ATOM 0 HD2 LYS A 13 2.273 14.310 0.468 1.00 64.31 H new ATOM 0 HD3 LYS A 13 3.443 13.113 0.985 1.00 64.31 H new ATOM 0 HE2 LYS A 13 1.818 14.852 2.884 1.00 14.35 H new ATOM 0 HE3 LYS A 13 1.379 13.220 2.423 1.00 14.35 H new ATOM 0 HZ1 LYS A 13 2.678 12.482 4.037 1.00 64.12 H new ATOM 0 HZ2 LYS A 13 4.039 13.134 3.259 1.00 64.12 H new ATOM 0 HZ3 LYS A 13 3.194 14.056 4.407 1.00 64.12 H new ATOM 204 N GLY A 14 6.553 17.890 2.043 1.00 1.43 N ATOM 205 CA GLY A 14 7.284 18.276 3.236 1.00 2.11 C ATOM 206 C GLY A 14 7.873 17.085 3.965 1.00 4.15 C ATOM 207 O GLY A 14 7.222 16.489 4.823 1.00 52.15 O ATOM 0 H GLY A 14 7.134 17.559 1.273 1.00 1.43 H new ATOM 0 HA2 GLY A 14 8.085 18.963 2.962 1.00 2.11 H new ATOM 0 HA3 GLY A 14 6.617 18.816 3.908 1.00 2.11 H new ATOM 211 N ALA A 15 9.109 16.736 3.624 1.00 45.32 N ATOM 212 CA ALA A 15 9.786 15.609 4.252 1.00 25.24 C ATOM 213 C ALA A 15 11.201 15.444 3.706 1.00 33.33 C ATOM 214 O ALA A 15 11.449 15.670 2.522 1.00 2.30 O ATOM 215 CB ALA A 15 8.986 14.331 4.046 1.00 5.12 C ATOM 0 H ALA A 15 9.662 17.218 2.916 1.00 45.32 H new ATOM 0 HA ALA A 15 9.859 15.811 5.321 1.00 25.24 H new ATOM 0 HB1 ALA A 15 9.504 13.497 4.520 1.00 5.12 H new ATOM 0 HB2 ALA A 15 7.997 14.445 4.491 1.00 5.12 H new ATOM 0 HB3 ALA A 15 8.883 14.134 2.979 1.00 5.12 H new ATOM 221 N ARG A 16 12.124 15.049 4.577 1.00 72.41 N ATOM 222 CA ARG A 16 13.514 14.855 4.182 1.00 53.33 C ATOM 223 C ARG A 16 13.686 13.543 3.423 1.00 74.24 C ATOM 224 O ARG A 16 14.275 13.511 2.343 1.00 14.40 O ATOM 225 CB ARG A 16 14.423 14.868 5.412 1.00 34.01 C ATOM 226 CG ARG A 16 15.055 16.222 5.688 1.00 10.23 C ATOM 227 CD ARG A 16 14.999 16.572 7.167 1.00 24.22 C ATOM 228 NE ARG A 16 16.093 17.455 7.562 1.00 2.23 N ATOM 229 CZ ARG A 16 16.083 18.187 8.671 1.00 60.20 C ATOM 230 NH1 ARG A 16 15.042 18.140 9.490 1.00 13.44 N ATOM 231 NH2 ARG A 16 17.116 18.967 8.962 1.00 24.31 N ATOM 0 H ARG A 16 11.934 14.857 5.561 1.00 72.41 H new ATOM 0 HA ARG A 16 13.795 15.676 3.522 1.00 53.33 H new ATOM 0 HB2 ARG A 16 13.845 14.562 6.284 1.00 34.01 H new ATOM 0 HB3 ARG A 16 15.213 14.129 5.278 1.00 34.01 H new ATOM 0 HG2 ARG A 16 16.092 16.215 5.354 1.00 10.23 H new ATOM 0 HG3 ARG A 16 14.539 16.990 5.111 1.00 10.23 H new ATOM 0 HD2 ARG A 16 14.047 17.053 7.390 1.00 24.22 H new ATOM 0 HD3 ARG A 16 15.040 15.657 7.758 1.00 24.22 H new ATOM 0 HE ARG A 16 16.909 17.513 6.953 1.00 2.23 H new ATOM 0 HH11 ARG A 16 14.246 17.541 9.270 1.00 13.44 H new ATOM 0 HH12 ARG A 16 15.037 18.703 10.341 1.00 13.44 H new ATOM 0 HH21 ARG A 16 17.919 19.005 8.334 1.00 24.31 H new ATOM 0 HH22 ARG A 16 17.107 19.528 9.814 1.00 24.31 H new ATOM 245 N ASN A 17 13.167 12.461 3.996 1.00 43.53 N ATOM 246 CA ASN A 17 13.264 11.146 3.374 1.00 63.12 C ATOM 247 C ASN A 17 11.948 10.385 3.501 1.00 11.44 C ATOM 248 O ASN A 17 11.040 10.811 4.214 1.00 33.30 O ATOM 249 CB ASN A 17 14.396 10.339 4.013 1.00 64.02 C ATOM 250 CG ASN A 17 14.991 9.322 3.058 1.00 25.34 C ATOM 251 OD1 ASN A 17 14.487 8.095 3.112 1.00 21.14 O flip ATOM 252 ND2 ASN A 17 15.894 9.636 2.282 1.00 74.42 N flip ATOM 0 H ASN A 17 12.675 12.470 4.890 1.00 43.53 H new ATOM 0 HA ASN A 17 13.480 11.288 2.315 1.00 63.12 H new ATOM 0 HB2 ASN A 17 15.179 11.019 4.349 1.00 64.02 H new ATOM 0 HB3 ASN A 17 14.018 9.826 4.897 1.00 64.02 H new ATOM 0 HD21 ASN A 17 16.251 10.591 2.275 1.00 74.42 H new ATOM 0 HD22 ASN A 17 16.285 8.941 1.646 1.00 74.42 H new ATOM 259 N GLY A 18 11.853 9.257 2.805 1.00 32.52 N ATOM 260 CA GLY A 18 10.645 8.454 2.854 1.00 15.24 C ATOM 261 C GLY A 18 10.835 7.082 2.240 1.00 75.32 C ATOM 262 O GLY A 18 11.579 6.924 1.272 1.00 74.14 O ATOM 0 H GLY A 18 12.591 8.884 2.208 1.00 32.52 H new ATOM 0 HA2 GLY A 18 10.328 8.344 3.891 1.00 15.24 H new ATOM 0 HA3 GLY A 18 9.844 8.976 2.329 1.00 15.24 H new ATOM 266 N LYS A 19 10.162 6.084 2.804 1.00 54.43 N ATOM 267 CA LYS A 19 10.259 4.717 2.306 1.00 2.23 C ATOM 268 C LYS A 19 8.993 3.930 2.628 1.00 61.45 C ATOM 269 O LYS A 19 8.091 4.431 3.299 1.00 41.50 O ATOM 270 CB LYS A 19 11.476 4.017 2.915 1.00 44.02 C ATOM 271 CG LYS A 19 12.140 4.809 4.029 1.00 73.54 C ATOM 272 CD LYS A 19 13.376 4.100 4.556 1.00 43.31 C ATOM 273 CE LYS A 19 13.009 2.872 5.374 1.00 73.20 C ATOM 274 NZ LYS A 19 14.103 1.862 5.380 1.00 73.54 N ATOM 0 H LYS A 19 9.543 6.197 3.607 1.00 54.43 H new ATOM 0 HA LYS A 19 10.375 4.758 1.223 1.00 2.23 H new ATOM 0 HB2 LYS A 19 11.169 3.046 3.304 1.00 44.02 H new ATOM 0 HB3 LYS A 19 12.207 3.829 2.129 1.00 44.02 H new ATOM 0 HG2 LYS A 19 12.416 5.797 3.660 1.00 73.54 H new ATOM 0 HG3 LYS A 19 11.431 4.959 4.843 1.00 73.54 H new ATOM 0 HD2 LYS A 19 14.011 3.805 3.721 1.00 43.31 H new ATOM 0 HD3 LYS A 19 13.957 4.788 5.171 1.00 43.31 H new ATOM 0 HE2 LYS A 19 12.786 3.171 6.398 1.00 73.20 H new ATOM 0 HE3 LYS A 19 12.102 2.423 4.968 1.00 73.20 H new ATOM 0 HZ1 LYS A 19 13.814 1.040 5.948 1.00 73.54 H new ATOM 0 HZ2 LYS A 19 14.299 1.557 4.405 1.00 73.54 H new ATOM 0 HZ3 LYS A 19 14.961 2.282 5.791 1.00 73.54 H new ATOM 288 N CYS A 20 8.933 2.693 2.145 1.00 33.12 N ATOM 289 CA CYS A 20 7.778 1.835 2.382 1.00 70.04 C ATOM 290 C CYS A 20 7.964 1.011 3.652 1.00 34.15 C ATOM 291 O CYS A 20 9.076 0.594 3.977 1.00 72.21 O ATOM 292 CB CYS A 20 7.553 0.906 1.187 1.00 43.23 C ATOM 293 SG CYS A 20 6.188 1.417 0.094 1.00 2.40 S ATOM 0 H CYS A 20 9.671 2.263 1.587 1.00 33.12 H new ATOM 0 HA CYS A 20 6.903 2.473 2.508 1.00 70.04 H new ATOM 0 HB2 CYS A 20 8.472 0.854 0.603 1.00 43.23 H new ATOM 0 HB3 CYS A 20 7.352 -0.100 1.555 1.00 43.23 H new ATOM 0 HG CYS A 20 6.650 1.644 -1.100 1.00 2.40 H new ATOM 298 N ILE A 21 6.867 0.781 4.367 1.00 62.41 N ATOM 299 CA ILE A 21 6.909 0.006 5.601 1.00 72.33 C ATOM 300 C ILE A 21 5.805 -1.047 5.627 1.00 45.55 C ATOM 301 O ILE A 21 4.803 -0.927 4.923 1.00 1.35 O ATOM 302 CB ILE A 21 6.769 0.911 6.839 1.00 74.21 C ATOM 303 CG1 ILE A 21 7.121 0.133 8.109 1.00 50.14 C ATOM 304 CG2 ILE A 21 5.357 1.471 6.929 1.00 72.53 C ATOM 305 CD1 ILE A 21 7.791 0.979 9.169 1.00 65.24 C ATOM 0 H ILE A 21 5.939 1.120 4.113 1.00 62.41 H new ATOM 0 HA ILE A 21 7.880 -0.488 5.630 1.00 72.33 H new ATOM 0 HB ILE A 21 7.464 1.745 6.742 1.00 74.21 H new ATOM 0 HG12 ILE A 21 6.211 -0.301 8.523 1.00 50.14 H new ATOM 0 HG13 ILE A 21 7.779 -0.696 7.847 1.00 50.14 H new ATOM 0 HG21 ILE A 21 5.274 2.109 7.809 1.00 72.53 H new ATOM 0 HG22 ILE A 21 5.140 2.056 6.035 1.00 72.53 H new ATOM 0 HG23 ILE A 21 4.644 0.650 7.007 1.00 72.53 H new ATOM 0 HD11 ILE A 21 8.012 0.363 10.041 1.00 65.24 H new ATOM 0 HD12 ILE A 21 8.718 1.392 8.772 1.00 65.24 H new ATOM 0 HD13 ILE A 21 7.126 1.793 9.459 1.00 65.24 H new ATOM 317 N ASN A 22 5.997 -2.077 6.444 1.00 61.02 N ATOM 318 CA ASN A 22 5.017 -3.151 6.563 1.00 42.33 C ATOM 319 C ASN A 22 3.597 -2.594 6.559 1.00 52.34 C ATOM 320 O ASN A 22 2.798 -2.909 5.677 1.00 71.21 O ATOM 321 CB ASN A 22 5.260 -3.951 7.844 1.00 15.21 C ATOM 322 CG ASN A 22 5.637 -5.393 7.563 1.00 55.51 C ATOM 323 OD1 ASN A 22 6.779 -5.800 7.775 1.00 13.14 O ATOM 324 ND2 ASN A 22 4.675 -6.172 7.082 1.00 21.31 N ATOM 0 H ASN A 22 6.822 -2.191 7.033 1.00 61.02 H new ATOM 0 HA ASN A 22 5.131 -3.811 5.703 1.00 42.33 H new ATOM 0 HB2 ASN A 22 6.054 -3.476 8.420 1.00 15.21 H new ATOM 0 HB3 ASN A 22 4.361 -3.927 8.460 1.00 15.21 H new ATOM 0 HD21 ASN A 22 4.869 -7.151 6.873 1.00 21.31 H new ATOM 0 HD22 ASN A 22 3.742 -5.791 6.922 1.00 21.31 H new ATOM 331 N SER A 23 3.290 -1.763 7.550 1.00 72.11 N ATOM 332 CA SER A 23 1.965 -1.164 7.663 1.00 61.31 C ATOM 333 C SER A 23 1.539 -0.534 6.340 1.00 22.22 C ATOM 334 O SER A 23 0.393 -0.672 5.916 1.00 51.45 O ATOM 335 CB SER A 23 1.952 -0.109 8.771 1.00 72.51 C ATOM 336 OG SER A 23 0.982 0.891 8.511 1.00 22.23 O ATOM 0 H SER A 23 3.941 -1.489 8.286 1.00 72.11 H new ATOM 0 HA SER A 23 1.257 -1.953 7.914 1.00 61.31 H new ATOM 0 HB2 SER A 23 1.741 -0.585 9.728 1.00 72.51 H new ATOM 0 HB3 SER A 23 2.938 0.349 8.853 1.00 72.51 H new ATOM 0 HG SER A 23 0.992 1.553 9.234 1.00 22.23 H new ATOM 342 N ASN A 24 2.472 0.158 5.694 1.00 22.41 N ATOM 343 CA ASN A 24 2.195 0.810 4.420 1.00 55.23 C ATOM 344 C ASN A 24 3.374 1.674 3.982 1.00 32.34 C ATOM 345 O ASN A 24 4.162 1.279 3.122 1.00 34.33 O ATOM 346 CB ASN A 24 0.932 1.668 4.527 1.00 71.25 C ATOM 347 CG ASN A 24 -0.252 1.044 3.813 1.00 14.54 C ATOM 348 OD1 ASN A 24 -0.128 0.869 2.503 1.00 64.44 O flip ATOM 349 ND2 ASN A 24 -1.267 0.725 4.434 1.00 73.11 N flip ATOM 0 H ASN A 24 3.426 0.281 6.032 1.00 22.41 H new ATOM 0 HA ASN A 24 2.038 0.034 3.670 1.00 55.23 H new ATOM 0 HB2 ASN A 24 0.683 1.814 5.578 1.00 71.25 H new ATOM 0 HB3 ASN A 24 1.129 2.654 4.106 1.00 71.25 H new ATOM 0 HD21 ASN A 24 -1.318 0.878 5.441 1.00 73.11 H new ATOM 0 HD22 ASN A 24 -2.056 0.308 3.941 1.00 73.11 H new ATOM 356 N CYS A 25 3.489 2.854 4.581 1.00 45.41 N ATOM 357 CA CYS A 25 4.572 3.775 4.255 1.00 71.14 C ATOM 358 C CYS A 25 4.957 4.614 5.469 1.00 12.44 C ATOM 359 O CYS A 25 4.202 4.707 6.438 1.00 22.23 O ATOM 360 CB CYS A 25 4.161 4.689 3.099 1.00 41.04 C ATOM 361 SG CYS A 25 5.416 4.838 1.786 1.00 32.23 S ATOM 0 H CYS A 25 2.846 3.196 5.295 1.00 45.41 H new ATOM 0 HA CYS A 25 5.438 3.186 3.954 1.00 71.14 H new ATOM 0 HB2 CYS A 25 3.237 4.311 2.662 1.00 41.04 H new ATOM 0 HB3 CYS A 25 3.944 5.682 3.494 1.00 41.04 H new ATOM 0 HG CYS A 25 6.142 5.896 1.997 1.00 32.23 H new ATOM 366 N HIS A 26 6.136 5.225 5.410 1.00 11.32 N ATOM 367 CA HIS A 26 6.621 6.058 6.505 1.00 42.32 C ATOM 368 C HIS A 26 7.669 7.050 6.009 1.00 0.41 C ATOM 369 O HIS A 26 8.574 6.689 5.256 1.00 2.25 O ATOM 370 CB HIS A 26 7.211 5.187 7.614 1.00 64.11 C ATOM 371 CG HIS A 26 8.446 4.446 7.201 1.00 74.24 C ATOM 372 ND1 HIS A 26 8.576 3.825 5.976 1.00 20.34 N ATOM 373 CD2 HIS A 26 9.610 4.230 7.856 1.00 32.34 C ATOM 374 CE1 HIS A 26 9.766 3.257 5.898 1.00 43.12 C ATOM 375 NE2 HIS A 26 10.414 3.488 7.026 1.00 54.54 N ATOM 0 H HIS A 26 6.773 5.159 4.616 1.00 11.32 H new ATOM 0 HA HIS A 26 5.776 6.618 6.905 1.00 42.32 H new ATOM 0 HB2 HIS A 26 7.445 5.816 8.473 1.00 64.11 H new ATOM 0 HB3 HIS A 26 6.458 4.469 7.940 1.00 64.11 H new ATOM 0 HD1 HIS A 26 7.865 3.807 5.245 1.00 20.34 H new ATOM 0 HD2 HIS A 26 9.860 4.577 8.848 1.00 32.34 H new ATOM 0 HE1 HIS A 26 10.145 2.698 5.055 1.00 43.12 H new ATOM 383 N CYS A 27 7.540 8.302 6.435 1.00 13.33 N ATOM 384 CA CYS A 27 8.474 9.347 6.035 1.00 52.45 C ATOM 385 C CYS A 27 9.474 9.640 7.149 1.00 30.24 C ATOM 386 O CYS A 27 9.385 9.077 8.241 1.00 63.22 O ATOM 387 CB CYS A 27 7.716 10.624 5.667 1.00 53.43 C ATOM 388 SG CYS A 27 6.296 10.353 4.559 1.00 75.15 S ATOM 0 H CYS A 27 6.797 8.618 7.058 1.00 13.33 H new ATOM 0 HA CYS A 27 9.023 8.993 5.162 1.00 52.45 H new ATOM 0 HB2 CYS A 27 7.364 11.101 6.582 1.00 53.43 H new ATOM 0 HB3 CYS A 27 8.407 11.319 5.191 1.00 53.43 H new ATOM 393 N TYR A 28 10.424 10.524 6.867 1.00 64.32 N ATOM 394 CA TYR A 28 11.443 10.890 7.844 1.00 33.30 C ATOM 395 C TYR A 28 11.715 12.390 7.811 1.00 42.53 C ATOM 396 O TYR A 28 12.155 12.931 6.795 1.00 32.25 O ATOM 397 CB TYR A 28 12.737 10.119 7.576 1.00 14.15 C ATOM 398 CG TYR A 28 12.634 8.641 7.878 1.00 45.00 C ATOM 399 CD1 TYR A 28 11.944 7.785 7.029 1.00 31.34 C ATOM 400 CD2 TYR A 28 13.230 8.101 9.011 1.00 34.44 C ATOM 401 CE1 TYR A 28 11.847 6.434 7.302 1.00 65.14 C ATOM 402 CE2 TYR A 28 13.140 6.751 9.291 1.00 74.43 C ATOM 403 CZ TYR A 28 12.447 5.922 8.433 1.00 21.41 C ATOM 404 OH TYR A 28 12.355 4.576 8.707 1.00 15.20 O ATOM 0 H TYR A 28 10.510 11.001 5.969 1.00 64.32 H new ATOM 0 HA TYR A 28 11.071 10.628 8.835 1.00 33.30 H new ATOM 0 HB2 TYR A 28 13.018 10.249 6.531 1.00 14.15 H new ATOM 0 HB3 TYR A 28 13.538 10.549 8.177 1.00 14.15 H new ATOM 0 HD1 TYR A 28 11.476 8.182 6.141 1.00 31.34 H new ATOM 0 HD2 TYR A 28 13.773 8.748 9.684 1.00 34.44 H new ATOM 0 HE1 TYR A 28 11.304 5.783 6.633 1.00 65.14 H new ATOM 0 HE2 TYR A 28 13.609 6.347 10.176 1.00 74.43 H new ATOM 0 HH TYR A 28 11.976 4.110 7.933 1.00 15.20 H new ATOM 414 N TYR A 29 11.452 13.058 8.929 1.00 75.34 N ATOM 415 CA TYR A 29 11.666 14.496 9.029 1.00 40.43 C ATOM 416 C TYR A 29 13.015 14.803 9.671 1.00 24.43 C ATOM 417 O TYR A 29 13.085 15.458 10.709 1.00 11.43 O ATOM 418 CB TYR A 29 10.543 15.145 9.840 1.00 43.41 C ATOM 419 CG TYR A 29 9.162 14.673 9.447 1.00 33.04 C ATOM 420 CD1 TYR A 29 8.807 14.533 8.111 1.00 1.04 C ATOM 421 CD2 TYR A 29 8.211 14.366 10.413 1.00 20.42 C ATOM 422 CE1 TYR A 29 7.546 14.103 7.749 1.00 73.55 C ATOM 423 CE2 TYR A 29 6.948 13.933 10.059 1.00 34.15 C ATOM 424 CZ TYR A 29 6.620 13.803 8.726 1.00 54.50 C ATOM 425 OH TYR A 29 5.362 13.373 8.369 1.00 64.14 O ATOM 0 H TYR A 29 11.090 12.626 9.779 1.00 75.34 H new ATOM 0 HA TYR A 29 11.662 14.909 8.020 1.00 40.43 H new ATOM 0 HB2 TYR A 29 10.702 14.935 10.898 1.00 43.41 H new ATOM 0 HB3 TYR A 29 10.597 16.227 9.718 1.00 43.41 H new ATOM 0 HD1 TYR A 29 9.530 14.764 7.343 1.00 1.04 H new ATOM 0 HD2 TYR A 29 8.464 14.468 11.458 1.00 20.42 H new ATOM 0 HE1 TYR A 29 7.286 14.002 6.706 1.00 73.55 H new ATOM 0 HE2 TYR A 29 6.221 13.697 10.822 1.00 34.15 H new ATOM 0 HH TYR A 29 4.833 13.204 9.176 1.00 64.14 H new TER 435 TYR A 29