USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=14 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 19 LYS NZ :NH3+ -158:sc= 1.03 (180deg=0) USER MOD Set 1.2: A 26 HIS : no HE2:sc= -3.59 K(o=-3.1,f=-13!) USER MOD Set 1.3: A 28 TYR OH : rot 180:sc= -0.496 USER MOD Set 2.1: A 2 CYS SG : rot -52:sc= -22.5! USER MOD Set 2.2: A 6 CYS SG : rot 135:sc= -21.5! USER MOD Set 2.3: A 20 CYS SG : rot 152:sc= -20.3! USER MOD Set 2.4: A 25 CYS SG : rot -99:sc= -19! USER MOD Set 3.1: A 1 ALA N :NH3+ -120:sc= 0.097 (180deg=0) USER MOD Set 3.2: A 24 ASN : amide:sc= -0.973 X(o=-0.88,f=-1.3) USER MOD Single : A 5 ASN : amide:sc= -0.659 K(o=-0.66,f=-1.2) USER MOD Single : A 8 LYS NZ :NH3+ -107:sc=-0.00756 (180deg=-0.605) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.01 K(o=-2,f=-6.5!) USER MOD Single : A 13 LYS NZ :NH3+ -143:sc= -0.0915 (180deg=-0.719) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.13 F(o=-1.8!,f=-1.1) USER MOD Single : A 22 ASN : amide:sc= -0.0174 K(o=-0.017,f=-0.89) 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 0.869 0.580 -0.504 1.00 64.24 N ATOM 2 CA ALA A 1 1.924 0.291 -1.468 1.00 41.22 C ATOM 3 C ALA A 1 2.600 1.573 -1.943 1.00 1.13 C ATOM 4 O ALA A 1 2.211 2.674 -1.551 1.00 71.14 O ATOM 5 CB ALA A 1 1.360 -0.480 -2.652 1.00 42.04 C ATOM 0 H1 ALA A 1 1.084 0.108 0.398 1.00 64.24 H new ATOM 0 H2 ALA A 1 0.810 1.607 -0.352 1.00 64.24 H new ATOM 0 H3 ALA A 1 -0.040 0.231 -0.869 1.00 64.24 H new ATOM 0 HA ALA A 1 2.676 -0.323 -0.973 1.00 41.22 H new ATOM 0 HB1 ALA A 1 2.159 -0.689 -3.364 1.00 42.04 H new ATOM 0 HB2 ALA A 1 0.930 -1.419 -2.303 1.00 42.04 H new ATOM 0 HB3 ALA A 1 0.587 0.115 -3.138 1.00 42.04 H new ATOM 11 N CYS A 2 3.615 1.424 -2.787 1.00 60.52 N ATOM 12 CA CYS A 2 4.347 2.569 -3.315 1.00 33.14 C ATOM 13 C CYS A 2 3.873 2.916 -4.723 1.00 75.40 C ATOM 14 O CYS A 2 3.581 2.030 -5.527 1.00 42.34 O ATOM 15 CB CYS A 2 5.849 2.279 -3.327 1.00 51.13 C ATOM 16 SG CYS A 2 6.492 1.617 -1.757 1.00 33.13 S ATOM 0 H CYS A 2 3.950 0.520 -3.120 1.00 60.52 H new ATOM 0 HA CYS A 2 4.154 3.423 -2.666 1.00 33.14 H new ATOM 0 HB2 CYS A 2 6.064 1.567 -4.124 1.00 51.13 H new ATOM 0 HB3 CYS A 2 6.384 3.198 -3.567 1.00 51.13 H new ATOM 0 HG CYS A 2 6.123 2.388 -0.777 1.00 33.13 H new ATOM 21 N VAL A 3 3.798 4.210 -5.014 1.00 51.44 N ATOM 22 CA VAL A 3 3.361 4.675 -6.325 1.00 52.14 C ATOM 23 C VAL A 3 4.425 5.547 -6.982 1.00 60.24 C ATOM 24 O VAL A 3 4.603 5.514 -8.200 1.00 12.24 O ATOM 25 CB VAL A 3 2.047 5.473 -6.229 1.00 0.23 C ATOM 26 CG1 VAL A 3 0.917 4.584 -5.734 1.00 31.35 C ATOM 27 CG2 VAL A 3 2.223 6.681 -5.320 1.00 63.43 C ATOM 0 H VAL A 3 4.034 4.956 -4.359 1.00 51.44 H new ATOM 0 HA VAL A 3 3.195 3.788 -6.936 1.00 52.14 H new ATOM 0 HB VAL A 3 1.786 5.831 -7.225 1.00 0.23 H new ATOM 0 HG11 VAL A 3 -0.003 5.165 -5.673 1.00 31.35 H new ATOM 0 HG12 VAL A 3 0.777 3.754 -6.427 1.00 31.35 H new ATOM 0 HG13 VAL A 3 1.166 4.194 -4.747 1.00 31.35 H new ATOM 0 HG21 VAL A 3 1.285 7.234 -5.263 1.00 63.43 H new ATOM 0 HG22 VAL A 3 2.508 6.347 -4.322 1.00 63.43 H new ATOM 0 HG23 VAL A 3 3.002 7.329 -5.722 1.00 63.43 H new ATOM 37 N GLU A 4 5.130 6.325 -6.168 1.00 4.33 N ATOM 38 CA GLU A 4 6.178 7.206 -6.671 1.00 14.40 C ATOM 39 C GLU A 4 7.279 7.392 -5.631 1.00 71.10 C ATOM 40 O GLU A 4 7.827 8.483 -5.480 1.00 34.03 O ATOM 41 CB GLU A 4 5.590 8.566 -7.055 1.00 71.15 C ATOM 42 CG GLU A 4 5.017 9.336 -5.878 1.00 2.52 C ATOM 43 CD GLU A 4 4.359 10.637 -6.296 1.00 70.11 C ATOM 44 OE1 GLU A 4 4.066 10.794 -7.500 1.00 2.03 O ATOM 45 OE2 GLU A 4 4.136 11.497 -5.419 1.00 5.53 O ATOM 0 H GLU A 4 4.995 6.364 -5.158 1.00 4.33 H new ATOM 0 HA GLU A 4 6.613 6.742 -7.556 1.00 14.40 H new ATOM 0 HB2 GLU A 4 6.366 9.167 -7.528 1.00 71.15 H new ATOM 0 HB3 GLU A 4 4.806 8.417 -7.797 1.00 71.15 H new ATOM 0 HG2 GLU A 4 4.286 8.713 -5.362 1.00 2.52 H new ATOM 0 HG3 GLU A 4 5.814 9.549 -5.165 1.00 2.52 H new ATOM 52 N ASN A 5 7.597 6.317 -4.916 1.00 51.35 N ATOM 53 CA ASN A 5 8.632 6.361 -3.890 1.00 14.14 C ATOM 54 C ASN A 5 8.219 7.275 -2.740 1.00 41.52 C ATOM 55 O ASN A 5 8.069 8.485 -2.917 1.00 72.34 O ATOM 56 CB ASN A 5 9.954 6.842 -4.489 1.00 44.23 C ATOM 57 CG ASN A 5 10.141 6.382 -5.922 1.00 60.12 C ATOM 58 OD1 ASN A 5 9.740 5.277 -6.288 1.00 63.20 O ATOM 59 ND2 ASN A 5 10.752 7.230 -6.741 1.00 65.10 N ATOM 0 H ASN A 5 7.153 5.406 -5.029 1.00 51.35 H new ATOM 0 HA ASN A 5 8.764 5.352 -3.500 1.00 14.14 H new ATOM 0 HB2 ASN A 5 9.992 7.931 -4.452 1.00 44.23 H new ATOM 0 HB3 ASN A 5 10.780 6.474 -3.881 1.00 44.23 H new ATOM 0 HD21 ASN A 5 10.905 6.976 -7.717 1.00 65.10 H new ATOM 0 HD22 ASN A 5 11.068 8.136 -6.394 1.00 65.10 H new ATOM 66 N CYS A 6 8.038 6.690 -1.561 1.00 72.33 N ATOM 67 CA CYS A 6 7.643 7.450 -0.382 1.00 11.03 C ATOM 68 C CYS A 6 8.561 8.651 -0.176 1.00 43.32 C ATOM 69 O CYS A 6 8.145 9.680 0.357 1.00 21.34 O ATOM 70 CB CYS A 6 7.669 6.556 0.859 1.00 21.15 C ATOM 71 SG CYS A 6 6.019 6.116 1.494 1.00 61.43 S ATOM 0 H CYS A 6 8.159 5.691 -1.397 1.00 72.33 H new ATOM 0 HA CYS A 6 6.628 7.814 -0.539 1.00 11.03 H new ATOM 0 HB2 CYS A 6 8.211 5.641 0.623 1.00 21.15 H new ATOM 0 HB3 CYS A 6 8.226 7.063 1.647 1.00 21.15 H new ATOM 0 HG CYS A 6 5.986 4.847 1.775 1.00 61.43 H new ATOM 76 N ARG A 7 9.812 8.513 -0.604 1.00 20.22 N ATOM 77 CA ARG A 7 10.790 9.586 -0.466 1.00 73.51 C ATOM 78 C ARG A 7 10.276 10.874 -1.102 1.00 11.25 C ATOM 79 O ARG A 7 9.965 11.841 -0.406 1.00 51.31 O ATOM 80 CB ARG A 7 12.117 9.181 -1.110 1.00 71.52 C ATOM 81 CG ARG A 7 13.290 9.188 -0.144 1.00 20.42 C ATOM 82 CD ARG A 7 14.619 9.143 -0.881 1.00 3.50 C ATOM 83 NE ARG A 7 14.807 10.308 -1.742 1.00 13.32 N ATOM 84 CZ ARG A 7 15.979 10.659 -2.260 1.00 32.55 C ATOM 85 NH1 ARG A 7 17.062 9.937 -2.005 1.00 52.03 N ATOM 86 NH2 ARG A 7 16.069 11.732 -3.034 1.00 3.21 N ATOM 0 H ARG A 7 10.172 7.669 -1.049 1.00 20.22 H new ATOM 0 HA ARG A 7 10.950 9.764 0.597 1.00 73.51 H new ATOM 0 HB2 ARG A 7 12.015 8.183 -1.537 1.00 71.52 H new ATOM 0 HB3 ARG A 7 12.333 9.860 -1.935 1.00 71.52 H new ATOM 0 HG2 ARG A 7 13.247 10.083 0.476 1.00 20.42 H new ATOM 0 HG3 ARG A 7 13.216 8.332 0.527 1.00 20.42 H new ATOM 0 HD2 ARG A 7 15.433 9.092 -0.158 1.00 3.50 H new ATOM 0 HD3 ARG A 7 14.669 8.236 -1.483 1.00 3.50 H new ATOM 0 HE ARG A 7 13.993 10.884 -1.957 1.00 13.32 H new ATOM 0 HH11 ARG A 7 16.996 9.111 -1.410 1.00 52.03 H new ATOM 0 HH12 ARG A 7 17.961 10.208 -2.404 1.00 52.03 H new ATOM 0 HH21 ARG A 7 15.238 12.289 -3.232 1.00 3.21 H new ATOM 0 HH22 ARG A 7 16.969 12.000 -3.431 1.00 3.21 H new ATOM 100 N LYS A 8 10.190 10.880 -2.427 1.00 51.44 N ATOM 101 CA LYS A 8 9.714 12.049 -3.158 1.00 75.22 C ATOM 102 C LYS A 8 8.240 12.312 -2.863 1.00 5.25 C ATOM 103 O LYS A 8 7.807 13.463 -2.795 1.00 70.41 O ATOM 104 CB LYS A 8 9.916 11.852 -4.662 1.00 55.44 C ATOM 105 CG LYS A 8 10.238 13.137 -5.406 1.00 0.13 C ATOM 106 CD LYS A 8 10.668 12.861 -6.837 1.00 22.55 C ATOM 107 CE LYS A 8 9.511 12.343 -7.676 1.00 74.14 C ATOM 108 NZ LYS A 8 9.465 10.855 -7.701 1.00 21.41 N ATOM 0 H LYS A 8 10.444 10.088 -3.018 1.00 51.44 H new ATOM 0 HA LYS A 8 10.292 12.913 -2.829 1.00 75.22 H new ATOM 0 HB2 LYS A 8 10.724 11.138 -4.821 1.00 55.44 H new ATOM 0 HB3 LYS A 8 9.014 11.412 -5.087 1.00 55.44 H new ATOM 0 HG2 LYS A 8 9.363 13.787 -5.407 1.00 0.13 H new ATOM 0 HG3 LYS A 8 11.031 13.672 -4.884 1.00 0.13 H new ATOM 0 HD2 LYS A 8 11.061 13.775 -7.282 1.00 22.55 H new ATOM 0 HD3 LYS A 8 11.477 12.131 -6.841 1.00 22.55 H new ATOM 0 HE2 LYS A 8 8.573 12.728 -7.277 1.00 74.14 H new ATOM 0 HE3 LYS A 8 9.604 12.720 -8.694 1.00 74.14 H new ATOM 0 HZ1 LYS A 8 9.774 10.514 -8.633 1.00 21.41 H new ATOM 0 HZ2 LYS A 8 10.096 10.476 -6.967 1.00 21.41 H new ATOM 0 HZ3 LYS A 8 8.492 10.535 -7.520 1.00 21.41 H new ATOM 122 N TYR A 9 7.477 11.240 -2.686 1.00 14.04 N ATOM 123 CA TYR A 9 6.052 11.356 -2.398 1.00 32.31 C ATOM 124 C TYR A 9 5.817 12.171 -1.130 1.00 54.42 C ATOM 125 O TYR A 9 4.824 12.891 -1.016 1.00 31.12 O ATOM 126 CB TYR A 9 5.426 9.968 -2.248 1.00 40.03 C ATOM 127 CG TYR A 9 4.046 9.989 -1.630 1.00 44.41 C ATOM 128 CD1 TYR A 9 2.919 10.227 -2.407 1.00 62.43 C ATOM 129 CD2 TYR A 9 3.870 9.774 -0.269 1.00 72.40 C ATOM 130 CE1 TYR A 9 1.657 10.248 -1.847 1.00 34.21 C ATOM 131 CE2 TYR A 9 2.611 9.791 0.300 1.00 40.53 C ATOM 132 CZ TYR A 9 1.508 10.029 -0.493 1.00 53.22 C ATOM 133 OH TYR A 9 0.252 10.049 0.070 1.00 42.32 O ATOM 0 H TYR A 9 7.821 10.281 -2.737 1.00 14.04 H new ATOM 0 HA TYR A 9 5.579 11.873 -3.233 1.00 32.31 H new ATOM 0 HB2 TYR A 9 5.368 9.497 -3.229 1.00 40.03 H new ATOM 0 HB3 TYR A 9 6.080 9.348 -1.635 1.00 40.03 H new ATOM 0 HD1 TYR A 9 3.032 10.399 -3.467 1.00 62.43 H new ATOM 0 HD2 TYR A 9 4.732 9.590 0.355 1.00 72.40 H new ATOM 0 HE1 TYR A 9 0.791 10.435 -2.465 1.00 34.21 H new ATOM 0 HE2 TYR A 9 2.491 9.619 1.359 1.00 40.53 H new ATOM 0 HH TYR A 9 0.322 9.876 1.032 1.00 42.32 H new ATOM 143 N CYS A 10 6.738 12.054 -0.180 1.00 14.04 N ATOM 144 CA CYS A 10 6.633 12.779 1.081 1.00 43.23 C ATOM 145 C CYS A 10 7.417 14.087 1.022 1.00 11.31 C ATOM 146 O CYS A 10 7.019 15.087 1.620 1.00 43.15 O ATOM 147 CB CYS A 10 7.147 11.915 2.234 1.00 10.43 C ATOM 148 SG CYS A 10 6.256 12.164 3.804 1.00 53.15 S ATOM 0 H CYS A 10 7.566 11.464 -0.259 1.00 14.04 H new ATOM 0 HA CYS A 10 5.582 13.013 1.252 1.00 43.23 H new ATOM 0 HB2 CYS A 10 7.073 10.866 1.949 1.00 10.43 H new ATOM 0 HB3 CYS A 10 8.204 12.129 2.391 1.00 10.43 H new ATOM 153 N GLN A 11 8.531 14.071 0.298 1.00 3.11 N ATOM 154 CA GLN A 11 9.371 15.256 0.162 1.00 74.31 C ATOM 155 C GLN A 11 8.635 16.361 -0.589 1.00 60.41 C ATOM 156 O GLN A 11 8.996 17.534 -0.496 1.00 52.05 O ATOM 157 CB GLN A 11 10.670 14.905 -0.566 1.00 55.40 C ATOM 158 CG GLN A 11 11.638 14.090 0.276 1.00 51.22 C ATOM 159 CD GLN A 11 12.532 13.198 -0.563 1.00 34.44 C ATOM 160 OE1 GLN A 11 12.319 13.041 -1.765 1.00 44.14 O ATOM 161 NE2 GLN A 11 13.539 12.606 0.069 1.00 13.44 N ATOM 0 H GLN A 11 8.873 13.251 -0.203 1.00 3.11 H new ATOM 0 HA GLN A 11 9.610 15.619 1.162 1.00 74.31 H new ATOM 0 HB2 GLN A 11 10.430 14.347 -1.471 1.00 55.40 H new ATOM 0 HB3 GLN A 11 11.161 15.826 -0.880 1.00 55.40 H new ATOM 0 HG2 GLN A 11 12.257 14.765 0.867 1.00 51.22 H new ATOM 0 HG3 GLN A 11 11.075 13.476 0.979 1.00 51.22 H new ATOM 0 HE21 GLN A 11 13.679 12.764 1.067 1.00 13.44 H new ATOM 0 HE22 GLN A 11 14.173 11.993 -0.444 1.00 13.44 H new ATOM 170 N ASP A 12 7.603 15.978 -1.333 1.00 31.34 N ATOM 171 CA ASP A 12 6.816 16.936 -2.099 1.00 53.25 C ATOM 172 C ASP A 12 5.726 17.560 -1.234 1.00 13.52 C ATOM 173 O ASP A 12 5.076 18.526 -1.635 1.00 11.31 O ATOM 174 CB ASP A 12 6.189 16.256 -3.318 1.00 24.44 C ATOM 175 CG ASP A 12 6.150 17.163 -4.531 1.00 63.15 C ATOM 176 OD1 ASP A 12 5.190 17.953 -4.652 1.00 30.52 O ATOM 177 OD2 ASP A 12 7.080 17.084 -5.361 1.00 5.23 O ATOM 0 H ASP A 12 7.292 15.010 -1.422 1.00 31.34 H new ATOM 0 HA ASP A 12 7.484 17.728 -2.438 1.00 53.25 H new ATOM 0 HB2 ASP A 12 6.755 15.356 -3.559 1.00 24.44 H new ATOM 0 HB3 ASP A 12 5.175 15.939 -3.072 1.00 24.44 H new ATOM 182 N LYS A 13 5.530 17.002 -0.044 1.00 73.12 N ATOM 183 CA LYS A 13 4.519 17.503 0.880 1.00 71.34 C ATOM 184 C LYS A 13 5.158 17.978 2.180 1.00 3.13 C ATOM 185 O LYS A 13 4.473 18.466 3.078 1.00 42.10 O ATOM 186 CB LYS A 13 3.485 16.414 1.175 1.00 13.14 C ATOM 187 CG LYS A 13 4.100 15.075 1.546 1.00 54.55 C ATOM 188 CD LYS A 13 3.066 13.962 1.524 1.00 11.00 C ATOM 189 CE LYS A 13 2.191 13.989 2.768 1.00 4.22 C ATOM 190 NZ LYS A 13 2.994 13.839 4.014 1.00 51.34 N ATOM 0 H LYS A 13 6.059 16.202 0.303 1.00 73.12 H new ATOM 0 HA LYS A 13 4.021 18.351 0.410 1.00 71.34 H new ATOM 0 HB2 LYS A 13 2.842 16.747 1.989 1.00 13.14 H new ATOM 0 HB3 LYS A 13 2.849 16.282 0.300 1.00 13.14 H new ATOM 0 HG2 LYS A 13 4.906 14.838 0.851 1.00 54.55 H new ATOM 0 HG3 LYS A 13 4.545 15.140 2.539 1.00 54.55 H new ATOM 0 HD2 LYS A 13 2.441 14.062 0.636 1.00 11.00 H new ATOM 0 HD3 LYS A 13 3.569 12.998 1.453 1.00 11.00 H new ATOM 0 HE2 LYS A 13 1.638 14.928 2.803 1.00 4.22 H new ATOM 0 HE3 LYS A 13 1.455 13.187 2.712 1.00 4.22 H new ATOM 0 HZ1 LYS A 13 2.465 13.265 4.701 1.00 51.34 H new ATOM 0 HZ2 LYS A 13 3.895 13.370 3.792 1.00 51.34 H new ATOM 0 HZ3 LYS A 13 3.183 14.778 4.420 1.00 51.34 H new ATOM 204 N GLY A 14 6.477 17.833 2.274 1.00 52.50 N ATOM 205 CA GLY A 14 7.186 18.254 3.468 1.00 2.30 C ATOM 206 C GLY A 14 7.821 17.092 4.205 1.00 34.34 C ATOM 207 O GLY A 14 7.204 16.498 5.090 1.00 40.15 O ATOM 0 H GLY A 14 7.066 17.432 1.545 1.00 52.50 H new ATOM 0 HA2 GLY A 14 7.959 18.972 3.194 1.00 2.30 H new ATOM 0 HA3 GLY A 14 6.494 18.769 4.135 1.00 2.30 H new ATOM 211 N ALA A 15 9.056 16.765 3.840 1.00 31.32 N ATOM 212 CA ALA A 15 9.774 15.666 4.474 1.00 61.34 C ATOM 213 C ALA A 15 11.180 15.527 3.901 1.00 65.51 C ATOM 214 O ALA A 15 11.404 15.763 2.713 1.00 15.04 O ATOM 215 CB ALA A 15 9.003 14.365 4.306 1.00 73.01 C ATOM 0 H ALA A 15 9.580 17.245 3.109 1.00 31.32 H new ATOM 0 HA ALA A 15 9.863 15.888 5.537 1.00 61.34 H new ATOM 0 HB1 ALA A 15 9.551 13.553 4.784 1.00 73.01 H new ATOM 0 HB2 ALA A 15 8.021 14.462 4.769 1.00 73.01 H new ATOM 0 HB3 ALA A 15 8.884 14.147 3.245 1.00 73.01 H new ATOM 221 N ARG A 16 12.126 15.142 4.752 1.00 13.33 N ATOM 222 CA ARG A 16 13.511 14.974 4.331 1.00 62.33 C ATOM 223 C ARG A 16 13.692 13.665 3.566 1.00 15.45 C ATOM 224 O ARG A 16 14.343 13.629 2.523 1.00 12.25 O ATOM 225 CB ARG A 16 14.443 15.001 5.544 1.00 73.31 C ATOM 226 CG ARG A 16 14.906 16.397 5.925 1.00 44.23 C ATOM 227 CD ARG A 16 15.527 16.419 7.313 1.00 72.01 C ATOM 228 NE ARG A 16 15.336 17.705 7.978 1.00 54.12 N ATOM 229 CZ ARG A 16 16.087 18.775 7.739 1.00 35.43 C ATOM 230 NH1 ARG A 16 17.073 18.712 6.856 1.00 5.12 N ATOM 231 NH2 ARG A 16 15.850 19.910 8.385 1.00 65.24 N ATOM 0 H ARG A 16 11.958 14.941 5.738 1.00 13.33 H new ATOM 0 HA ARG A 16 13.765 15.801 3.668 1.00 62.33 H new ATOM 0 HB2 ARG A 16 13.931 14.552 6.395 1.00 73.31 H new ATOM 0 HB3 ARG A 16 15.316 14.382 5.335 1.00 73.31 H new ATOM 0 HG2 ARG A 16 15.633 16.752 5.194 1.00 44.23 H new ATOM 0 HG3 ARG A 16 14.060 17.083 5.893 1.00 44.23 H new ATOM 0 HD2 ARG A 16 15.086 15.628 7.920 1.00 72.01 H new ATOM 0 HD3 ARG A 16 16.593 16.205 7.237 1.00 72.01 H new ATOM 0 HE ARG A 16 14.585 17.786 8.663 1.00 54.12 H new ATOM 0 HH11 ARG A 16 17.257 17.841 6.358 1.00 5.12 H new ATOM 0 HH12 ARG A 16 17.648 19.535 6.674 1.00 5.12 H new ATOM 0 HH21 ARG A 16 15.091 19.961 9.065 1.00 65.24 H new ATOM 0 HH22 ARG A 16 16.426 20.731 8.202 1.00 65.24 H new ATOM 245 N ASN A 17 13.110 12.593 4.094 1.00 22.11 N ATOM 246 CA ASN A 17 13.208 11.282 3.462 1.00 12.13 C ATOM 247 C ASN A 17 11.923 10.484 3.664 1.00 50.34 C ATOM 248 O ASN A 17 10.985 10.951 4.308 1.00 32.45 O ATOM 249 CB ASN A 17 14.398 10.506 4.031 1.00 55.12 C ATOM 250 CG ASN A 17 14.998 9.547 3.021 1.00 3.40 C ATOM 251 OD1 ASN A 17 14.611 8.280 3.106 1.00 52.10 O flip ATOM 252 ND2 ASN A 17 15.801 9.942 2.175 1.00 61.04 N flip ATOM 0 H ASN A 17 12.566 12.606 4.957 1.00 22.11 H new ATOM 0 HA ASN A 17 13.358 11.432 2.393 1.00 12.13 H new ATOM 0 HB2 ASN A 17 15.163 11.209 4.360 1.00 55.12 H new ATOM 0 HB3 ASN A 17 14.078 9.949 4.911 1.00 55.12 H new ATOM 0 HD21 ASN A 17 16.070 10.926 2.147 1.00 61.04 H new ATOM 0 HD22 ASN A 17 16.197 9.286 1.502 1.00 61.04 H new ATOM 259 N GLY A 18 11.889 9.277 3.107 1.00 53.33 N ATOM 260 CA GLY A 18 10.715 8.433 3.237 1.00 42.55 C ATOM 261 C GLY A 18 10.848 7.133 2.469 1.00 42.21 C ATOM 262 O GLY A 18 11.550 7.068 1.460 1.00 63.05 O ATOM 0 H GLY A 18 12.653 8.869 2.568 1.00 53.33 H new ATOM 0 HA2 GLY A 18 10.544 8.213 4.291 1.00 42.55 H new ATOM 0 HA3 GLY A 18 9.840 8.975 2.879 1.00 42.55 H new ATOM 266 N LYS A 19 10.174 6.093 2.948 1.00 11.41 N ATOM 267 CA LYS A 19 10.219 4.787 2.301 1.00 3.53 C ATOM 268 C LYS A 19 8.932 4.010 2.554 1.00 14.00 C ATOM 269 O LYS A 19 8.015 4.504 3.212 1.00 62.31 O ATOM 270 CB LYS A 19 11.420 3.986 2.809 1.00 72.50 C ATOM 271 CG LYS A 19 12.160 4.657 3.953 1.00 41.14 C ATOM 272 CD LYS A 19 13.391 3.865 4.362 1.00 74.02 C ATOM 273 CE LYS A 19 13.012 2.547 5.019 1.00 73.41 C ATOM 274 NZ LYS A 19 13.180 2.595 6.498 1.00 43.33 N ATOM 0 H LYS A 19 9.589 6.129 3.783 1.00 11.41 H new ATOM 0 HA LYS A 19 10.322 4.944 1.227 1.00 3.53 H new ATOM 0 HB2 LYS A 19 11.079 3.003 3.135 1.00 72.50 H new ATOM 0 HB3 LYS A 19 12.114 3.825 1.984 1.00 72.50 H new ATOM 0 HG2 LYS A 19 12.456 5.663 3.656 1.00 41.14 H new ATOM 0 HG3 LYS A 19 11.492 4.761 4.808 1.00 41.14 H new ATOM 0 HD2 LYS A 19 14.008 3.671 3.485 1.00 74.02 H new ATOM 0 HD3 LYS A 19 13.993 4.457 5.051 1.00 74.02 H new ATOM 0 HE2 LYS A 19 11.976 2.306 4.779 1.00 73.41 H new ATOM 0 HE3 LYS A 19 13.628 1.747 4.609 1.00 73.41 H new ATOM 0 HZ1 LYS A 19 13.280 1.628 6.868 1.00 43.33 H new ATOM 0 HZ2 LYS A 19 14.031 3.145 6.733 1.00 43.33 H new ATOM 0 HZ3 LYS A 19 12.347 3.045 6.928 1.00 43.33 H new ATOM 288 N CYS A 20 8.869 2.791 2.029 1.00 50.13 N ATOM 289 CA CYS A 20 7.694 1.944 2.198 1.00 43.30 C ATOM 290 C CYS A 20 7.828 1.072 3.443 1.00 73.43 C ATOM 291 O CYS A 20 8.918 0.600 3.769 1.00 54.42 O ATOM 292 CB CYS A 20 7.493 1.064 0.963 1.00 34.54 C ATOM 293 SG CYS A 20 6.431 1.808 -0.316 1.00 13.32 S ATOM 0 H CYS A 20 9.619 2.367 1.482 1.00 50.13 H new ATOM 0 HA CYS A 20 6.824 2.590 2.320 1.00 43.30 H new ATOM 0 HB2 CYS A 20 8.467 0.841 0.527 1.00 34.54 H new ATOM 0 HB3 CYS A 20 7.058 0.114 1.274 1.00 34.54 H new ATOM 0 HG CYS A 20 6.764 1.341 -1.482 1.00 13.32 H new ATOM 298 N ILE A 21 6.712 0.861 4.133 1.00 60.11 N ATOM 299 CA ILE A 21 6.704 0.044 5.340 1.00 0.22 C ATOM 300 C ILE A 21 5.563 -0.968 5.312 1.00 45.41 C ATOM 301 O ILE A 21 4.576 -0.785 4.602 1.00 14.40 O ATOM 302 CB ILE A 21 6.574 0.912 6.606 1.00 63.10 C ATOM 303 CG1 ILE A 21 6.864 0.077 7.855 1.00 63.01 C ATOM 304 CG2 ILE A 21 5.186 1.529 6.685 1.00 32.32 C ATOM 305 CD1 ILE A 21 7.539 0.858 8.961 1.00 51.23 C ATOM 0 H ILE A 21 5.802 1.244 3.877 1.00 60.11 H new ATOM 0 HA ILE A 21 7.656 -0.486 5.368 1.00 0.22 H new ATOM 0 HB ILE A 21 7.306 1.718 6.553 1.00 63.10 H new ATOM 0 HG12 ILE A 21 5.928 -0.336 8.232 1.00 63.01 H new ATOM 0 HG13 ILE A 21 7.496 -0.767 7.579 1.00 63.01 H new ATOM 0 HG21 ILE A 21 5.110 2.139 7.585 1.00 32.32 H new ATOM 0 HG22 ILE A 21 5.015 2.153 5.808 1.00 32.32 H new ATOM 0 HG23 ILE A 21 4.437 0.737 6.719 1.00 32.32 H new ATOM 0 HD11 ILE A 21 7.714 0.203 9.814 1.00 51.23 H new ATOM 0 HD12 ILE A 21 8.491 1.248 8.602 1.00 51.23 H new ATOM 0 HD13 ILE A 21 6.899 1.686 9.265 1.00 51.23 H new ATOM 317 N ASN A 22 5.707 -2.035 6.091 1.00 41.03 N ATOM 318 CA ASN A 22 4.688 -3.076 6.156 1.00 31.11 C ATOM 319 C ASN A 22 3.289 -2.468 6.159 1.00 74.21 C ATOM 320 O ASN A 22 2.488 -2.723 5.259 1.00 44.42 O ATOM 321 CB ASN A 22 4.886 -3.934 7.407 1.00 33.51 C ATOM 322 CG ASN A 22 6.066 -4.879 7.280 1.00 54.31 C ATOM 323 OD1 ASN A 22 6.318 -5.434 6.210 1.00 2.44 O ATOM 324 ND2 ASN A 22 6.794 -5.065 8.374 1.00 24.32 N ATOM 0 H ASN A 22 6.519 -2.201 6.686 1.00 41.03 H new ATOM 0 HA ASN A 22 4.789 -3.705 5.272 1.00 31.11 H new ATOM 0 HB2 ASN A 22 5.035 -3.285 8.270 1.00 33.51 H new ATOM 0 HB3 ASN A 22 3.981 -4.511 7.595 1.00 33.51 H new ATOM 0 HD21 ASN A 22 7.600 -5.689 8.350 1.00 24.32 H new ATOM 0 HD22 ASN A 22 6.547 -4.584 9.239 1.00 24.32 H new ATOM 331 N SER A 23 3.001 -1.663 7.177 1.00 61.13 N ATOM 332 CA SER A 23 1.698 -1.021 7.299 1.00 54.02 C ATOM 333 C SER A 23 1.309 -0.329 5.996 1.00 52.21 C ATOM 334 O SER A 23 0.163 -0.410 5.555 1.00 63.50 O ATOM 335 CB SER A 23 1.710 -0.007 8.444 1.00 4.22 C ATOM 336 OG SER A 23 0.402 0.218 8.941 1.00 43.44 O ATOM 0 H SER A 23 3.653 -1.440 7.929 1.00 61.13 H new ATOM 0 HA SER A 23 0.959 -1.793 7.515 1.00 54.02 H new ATOM 0 HB2 SER A 23 2.350 -0.370 9.248 1.00 4.22 H new ATOM 0 HB3 SER A 23 2.137 0.934 8.096 1.00 4.22 H new ATOM 0 HG SER A 23 0.438 0.869 9.673 1.00 43.44 H new ATOM 342 N ASN A 24 2.272 0.353 5.385 1.00 24.10 N ATOM 343 CA ASN A 24 2.032 1.061 4.133 1.00 60.43 C ATOM 344 C ASN A 24 3.243 1.902 3.742 1.00 64.30 C ATOM 345 O ASN A 24 4.032 1.512 2.880 1.00 30.13 O ATOM 346 CB ASN A 24 0.796 1.953 4.256 1.00 14.34 C ATOM 347 CG ASN A 24 -0.398 1.395 3.505 1.00 1.35 C ATOM 348 OD1 ASN A 24 -0.289 1.015 2.340 1.00 73.04 O ATOM 349 ND2 ASN A 24 -1.545 1.344 4.172 1.00 12.43 N ATOM 0 H ASN A 24 3.226 0.430 5.737 1.00 24.10 H new ATOM 0 HA ASN A 24 1.860 0.319 3.353 1.00 60.43 H new ATOM 0 HB2 ASN A 24 0.538 2.068 5.309 1.00 14.34 H new ATOM 0 HB3 ASN A 24 1.029 2.947 3.874 1.00 14.34 H new ATOM 0 HD21 ASN A 24 -2.383 0.978 3.719 1.00 12.43 H new ATOM 0 HD22 ASN A 24 -1.589 1.670 5.137 1.00 12.43 H new ATOM 356 N CYS A 25 3.385 3.058 4.382 1.00 64.41 N ATOM 357 CA CYS A 25 4.500 3.955 4.103 1.00 71.03 C ATOM 358 C CYS A 25 4.900 4.731 5.354 1.00 11.21 C ATOM 359 O CYS A 25 4.141 4.805 6.321 1.00 10.41 O ATOM 360 CB CYS A 25 4.130 4.928 2.982 1.00 52.41 C ATOM 361 SG CYS A 25 5.388 5.067 1.671 1.00 33.45 S ATOM 0 H CYS A 25 2.741 3.396 5.098 1.00 64.41 H new ATOM 0 HA CYS A 25 5.350 3.351 3.785 1.00 71.03 H new ATOM 0 HB2 CYS A 25 3.189 4.609 2.535 1.00 52.41 H new ATOM 0 HB3 CYS A 25 3.960 5.914 3.413 1.00 52.41 H new ATOM 0 HG CYS A 25 6.105 6.133 1.869 1.00 33.45 H new ATOM 366 N HIS A 26 6.097 5.309 5.328 1.00 31.32 N ATOM 367 CA HIS A 26 6.598 6.080 6.460 1.00 41.51 C ATOM 368 C HIS A 26 7.677 7.062 6.013 1.00 42.02 C ATOM 369 O HIS A 26 8.624 6.687 5.320 1.00 54.22 O ATOM 370 CB HIS A 26 7.155 5.146 7.534 1.00 4.55 C ATOM 371 CG HIS A 26 8.370 4.388 7.097 1.00 24.22 C ATOM 372 ND1 HIS A 26 8.477 3.785 5.861 1.00 1.25 N ATOM 373 CD2 HIS A 26 9.536 4.137 7.738 1.00 32.03 C ATOM 374 CE1 HIS A 26 9.655 3.195 5.762 1.00 12.01 C ATOM 375 NE2 HIS A 26 10.317 3.394 6.888 1.00 72.04 N ATOM 0 H HIS A 26 6.737 5.258 4.536 1.00 31.32 H new ATOM 0 HA HIS A 26 5.766 6.647 6.879 1.00 41.51 H new ATOM 0 HB2 HIS A 26 7.401 5.731 8.420 1.00 4.55 H new ATOM 0 HB3 HIS A 26 6.380 4.437 7.825 1.00 4.55 H new ATOM 0 HD1 HIS A 26 7.759 3.793 5.137 1.00 1.25 H new ATOM 0 HD2 HIS A 26 9.802 4.461 8.733 1.00 32.03 H new ATOM 0 HE1 HIS A 26 10.016 2.644 4.906 1.00 12.01 H new ATOM 383 N CYS A 27 7.528 8.320 6.413 1.00 2.30 N ATOM 384 CA CYS A 27 8.488 9.357 6.053 1.00 25.42 C ATOM 385 C CYS A 27 9.507 9.566 7.170 1.00 31.02 C ATOM 386 O CYS A 27 9.433 8.927 8.220 1.00 33.00 O ATOM 387 CB CYS A 27 7.764 10.671 5.755 1.00 24.03 C ATOM 388 SG CYS A 27 6.333 10.496 4.642 1.00 21.41 S ATOM 0 H CYS A 27 6.751 8.647 6.987 1.00 2.30 H new ATOM 0 HA CYS A 27 9.018 9.032 5.158 1.00 25.42 H new ATOM 0 HB2 CYS A 27 7.428 11.110 6.695 1.00 24.03 H new ATOM 0 HB3 CYS A 27 8.472 11.371 5.312 1.00 24.03 H new ATOM 393 N TYR A 28 10.456 10.465 6.936 1.00 24.13 N ATOM 394 CA TYR A 28 11.491 10.758 7.921 1.00 21.50 C ATOM 395 C TYR A 28 11.803 12.251 7.957 1.00 74.43 C ATOM 396 O TYR A 28 12.197 12.838 6.949 1.00 13.52 O ATOM 397 CB TYR A 28 12.762 9.967 7.606 1.00 4.31 C ATOM 398 CG TYR A 28 12.635 8.484 7.871 1.00 12.34 C ATOM 399 CD1 TYR A 28 11.935 7.660 6.998 1.00 13.45 C ATOM 400 CD2 TYR A 28 13.213 7.907 8.995 1.00 63.01 C ATOM 401 CE1 TYR A 28 11.815 6.305 7.237 1.00 72.10 C ATOM 402 CE2 TYR A 28 13.100 6.552 9.241 1.00 52.44 C ATOM 403 CZ TYR A 28 12.400 5.756 8.359 1.00 75.40 C ATOM 404 OH TYR A 28 12.283 4.406 8.601 1.00 60.01 O ATOM 0 H TYR A 28 10.530 11.004 6.073 1.00 24.13 H new ATOM 0 HA TYR A 28 11.119 10.460 8.901 1.00 21.50 H new ATOM 0 HB2 TYR A 28 13.024 10.119 6.559 1.00 4.31 H new ATOM 0 HB3 TYR A 28 13.584 10.365 8.201 1.00 4.31 H new ATOM 0 HD1 TYR A 28 11.477 8.086 6.118 1.00 13.45 H new ATOM 0 HD2 TYR A 28 13.760 8.528 9.689 1.00 63.01 H new ATOM 0 HE1 TYR A 28 11.266 5.679 6.549 1.00 72.10 H new ATOM 0 HE2 TYR A 28 13.557 6.119 10.119 1.00 52.44 H new ATOM 0 HH TYR A 28 12.752 4.181 9.431 1.00 60.01 H new ATOM 414 N TYR A 29 11.624 12.858 9.125 1.00 74.45 N ATOM 415 CA TYR A 29 11.883 14.282 9.293 1.00 3.41 C ATOM 416 C TYR A 29 13.209 14.513 10.012 1.00 41.32 C ATOM 417 O TYR A 29 13.365 14.155 11.178 1.00 73.42 O ATOM 418 CB TYR A 29 10.745 14.941 10.075 1.00 63.31 C ATOM 419 CG TYR A 29 9.369 14.521 9.610 1.00 42.34 C ATOM 420 CD1 TYR A 29 9.076 14.410 8.256 1.00 63.22 C ATOM 421 CD2 TYR A 29 8.362 14.237 10.523 1.00 13.51 C ATOM 422 CE1 TYR A 29 7.820 14.028 7.826 1.00 63.42 C ATOM 423 CE2 TYR A 29 7.103 13.853 10.102 1.00 3.23 C ATOM 424 CZ TYR A 29 6.837 13.750 8.753 1.00 64.12 C ATOM 425 OH TYR A 29 5.585 13.369 8.330 1.00 73.25 O ATOM 0 H TYR A 29 11.301 12.386 9.969 1.00 74.45 H new ATOM 0 HA TYR A 29 11.943 14.733 8.303 1.00 3.41 H new ATOM 0 HB2 TYR A 29 10.853 14.697 11.132 1.00 63.31 H new ATOM 0 HB3 TYR A 29 10.834 16.024 9.987 1.00 63.31 H new ATOM 0 HD1 TYR A 29 9.843 14.626 7.527 1.00 63.22 H new ATOM 0 HD2 TYR A 29 8.566 14.318 11.580 1.00 13.51 H new ATOM 0 HE1 TYR A 29 7.609 13.947 6.770 1.00 63.42 H new ATOM 0 HE2 TYR A 29 6.332 13.635 10.826 1.00 3.23 H new ATOM 0 HH TYR A 29 5.011 13.210 9.108 1.00 73.25 H new TER 435 TYR A 29