USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 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+ -135:sc= 0.156 (180deg=0) USER MOD Set 1.2: A 26 HIS : no HE2:sc= -2.77 K(o=-3.3,f=-12!) USER MOD Set 1.3: A 28 TYR OH : rot 10:sc= -0.68! USER MOD Set 2.1: A 2 CYS SG : rot -70:sc= -27.7! USER MOD Set 2.2: A 20 CYS SG : rot 125:sc= -19.8! USER MOD Set 3.1: A 1 ALA N :NH3+ -138:sc= 0.24 (180deg=0) USER MOD Set 3.2: A 24 ASN : amide:sc= -0.888 K(o=-0.65,f=-2.2!) USER MOD Single : A 5 ASN : amide:sc= -0.433 X(o=-0.43,f=-0.68) 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 :FLIP amide:sc= -0.892 F(o=-2.1,f=-0.89) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.687 F(o=-1.3,f=-0.69) USER MOD Single : A 22 ASN : amide:sc= -0.0635 K(o=-0.064,f=-1.3) 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 0.131 2.124 -0.213 1.00 1.55 N ATOM 2 CA ALA A 1 1.175 1.501 -1.017 1.00 11.23 C ATOM 3 C ALA A 1 2.068 2.552 -1.667 1.00 1.20 C ATOM 4 O ALA A 1 1.791 3.750 -1.593 1.00 35.40 O ATOM 5 CB ALA A 1 0.558 0.601 -2.077 1.00 54.30 C ATOM 0 H1 ALA A 1 0.022 1.601 0.680 1.00 1.55 H new ATOM 0 H2 ALA A 1 0.393 3.109 -0.008 1.00 1.55 H new ATOM 0 H3 ALA A 1 -0.767 2.106 -0.737 1.00 1.55 H new ATOM 0 HA ALA A 1 1.795 0.894 -0.357 1.00 11.23 H new ATOM 0 HB1 ALA A 1 1.349 0.142 -2.670 1.00 54.30 H new ATOM 0 HB2 ALA A 1 -0.032 -0.178 -1.594 1.00 54.30 H new ATOM 0 HB3 ALA A 1 -0.086 1.193 -2.727 1.00 54.30 H new ATOM 11 N CYS A 2 3.142 2.097 -2.303 1.00 42.35 N ATOM 12 CA CYS A 2 4.078 2.998 -2.966 1.00 73.11 C ATOM 13 C CYS A 2 3.627 3.297 -4.393 1.00 32.00 C ATOM 14 O CYS A 2 3.353 2.385 -5.173 1.00 61.12 O ATOM 15 CB CYS A 2 5.481 2.389 -2.980 1.00 42.11 C ATOM 16 SG CYS A 2 6.048 1.790 -1.356 1.00 2.53 S ATOM 0 H CYS A 2 3.386 1.109 -2.374 1.00 42.35 H new ATOM 0 HA CYS A 2 4.101 3.934 -2.407 1.00 73.11 H new ATOM 0 HB2 CYS A 2 5.498 1.560 -3.687 1.00 42.11 H new ATOM 0 HB3 CYS A 2 6.186 3.135 -3.346 1.00 42.11 H new ATOM 0 HG CYS A 2 6.283 2.804 -0.577 1.00 2.53 H new ATOM 21 N VAL A 3 3.552 4.581 -4.727 1.00 42.42 N ATOM 22 CA VAL A 3 3.136 5.002 -6.060 1.00 22.41 C ATOM 23 C VAL A 3 4.237 5.795 -6.755 1.00 23.52 C ATOM 24 O VAL A 3 4.480 5.622 -7.949 1.00 3.03 O ATOM 25 CB VAL A 3 1.858 5.859 -6.005 1.00 10.35 C ATOM 26 CG1 VAL A 3 0.657 5.004 -5.630 1.00 51.34 C ATOM 27 CG2 VAL A 3 2.031 7.009 -5.024 1.00 15.14 C ATOM 0 H VAL A 3 3.774 5.348 -4.093 1.00 42.42 H new ATOM 0 HA VAL A 3 2.932 4.095 -6.628 1.00 22.41 H new ATOM 0 HB VAL A 3 1.680 6.279 -6.995 1.00 10.35 H new ATOM 0 HG11 VAL A 3 -0.237 5.627 -5.596 1.00 51.34 H new ATOM 0 HG12 VAL A 3 0.524 4.218 -6.373 1.00 51.34 H new ATOM 0 HG13 VAL A 3 0.822 4.553 -4.651 1.00 51.34 H new ATOM 0 HG21 VAL A 3 1.119 7.605 -4.997 1.00 15.14 H new ATOM 0 HG22 VAL A 3 2.234 6.612 -4.030 1.00 15.14 H new ATOM 0 HG23 VAL A 3 2.864 7.636 -5.341 1.00 15.14 H new ATOM 37 N GLU A 4 4.901 6.664 -5.999 1.00 35.24 N ATOM 38 CA GLU A 4 5.976 7.484 -6.543 1.00 24.20 C ATOM 39 C GLU A 4 7.117 7.622 -5.538 1.00 54.23 C ATOM 40 O GLU A 4 7.706 8.693 -5.397 1.00 23.54 O ATOM 41 CB GLU A 4 5.449 8.868 -6.926 1.00 72.01 C ATOM 42 CG GLU A 4 4.942 9.675 -5.743 1.00 13.12 C ATOM 43 CD GLU A 4 4.292 10.980 -6.162 1.00 20.51 C ATOM 44 OE1 GLU A 4 4.978 11.805 -6.801 1.00 30.21 O ATOM 45 OE2 GLU A 4 3.099 11.175 -5.851 1.00 13.40 O ATOM 0 H GLU A 4 4.713 6.818 -5.008 1.00 35.24 H new ATOM 0 HA GLU A 4 6.359 6.990 -7.436 1.00 24.20 H new ATOM 0 HB2 GLU A 4 6.244 9.426 -7.422 1.00 72.01 H new ATOM 0 HB3 GLU A 4 4.642 8.753 -7.649 1.00 72.01 H new ATOM 0 HG2 GLU A 4 4.222 9.078 -5.183 1.00 13.12 H new ATOM 0 HG3 GLU A 4 5.773 9.887 -5.070 1.00 13.12 H new ATOM 52 N ASN A 5 7.420 6.531 -4.843 1.00 5.11 N ATOM 53 CA ASN A 5 8.489 6.530 -3.850 1.00 51.32 C ATOM 54 C ASN A 5 8.141 7.440 -2.676 1.00 43.41 C ATOM 55 O ASN A 5 7.987 8.651 -2.839 1.00 42.21 O ATOM 56 CB ASN A 5 9.805 6.981 -4.487 1.00 22.21 C ATOM 57 CG ASN A 5 9.956 6.489 -5.913 1.00 73.34 C ATOM 58 OD1 ASN A 5 9.617 5.347 -6.227 1.00 50.41 O ATOM 59 ND2 ASN A 5 10.466 7.350 -6.786 1.00 4.15 N ATOM 0 H ASN A 5 6.941 5.637 -4.948 1.00 5.11 H new ATOM 0 HA ASN A 5 8.604 5.512 -3.477 1.00 51.32 H new ATOM 0 HB2 ASN A 5 9.857 8.070 -4.474 1.00 22.21 H new ATOM 0 HB3 ASN A 5 10.639 6.614 -3.889 1.00 22.21 H new ATOM 0 HD21 ASN A 5 10.590 7.075 -7.760 1.00 4.15 H new ATOM 0 HD22 ASN A 5 10.733 8.286 -6.482 1.00 4.15 H new ATOM 66 N CYS A 6 8.020 6.849 -1.492 1.00 53.32 N ATOM 67 CA CYS A 6 7.691 7.605 -0.290 1.00 14.02 C ATOM 68 C CYS A 6 8.633 8.793 -0.119 1.00 51.22 C ATOM 69 O CYS A 6 8.260 9.817 0.454 1.00 22.23 O ATOM 70 CB CYS A 6 7.764 6.701 0.942 1.00 21.22 C ATOM 71 SG CYS A 6 6.143 6.315 1.679 1.00 4.11 S ATOM 0 H CYS A 6 8.145 5.848 -1.339 1.00 53.32 H new ATOM 0 HA CYS A 6 6.674 7.983 -0.396 1.00 14.02 H new ATOM 0 HB2 CYS A 6 8.257 5.769 0.667 1.00 21.22 H new ATOM 0 HB3 CYS A 6 8.388 7.181 1.695 1.00 21.22 H new ATOM 76 N ARG A 7 9.855 8.649 -0.621 1.00 71.04 N ATOM 77 CA ARG A 7 10.851 9.709 -0.524 1.00 51.10 C ATOM 78 C ARG A 7 10.339 10.997 -1.163 1.00 34.32 C ATOM 79 O ARG A 7 10.046 11.972 -0.471 1.00 41.41 O ATOM 80 CB ARG A 7 12.155 9.277 -1.198 1.00 34.35 C ATOM 81 CG ARG A 7 13.335 9.196 -0.244 1.00 3.03 C ATOM 82 CD ARG A 7 14.655 9.388 -0.974 1.00 3.42 C ATOM 83 NE ARG A 7 15.113 8.157 -1.611 1.00 71.40 N ATOM 84 CZ ARG A 7 16.070 8.117 -2.531 1.00 61.13 C ATOM 85 NH1 ARG A 7 16.668 9.235 -2.920 1.00 32.15 N ATOM 86 NH2 ARG A 7 16.431 6.957 -3.065 1.00 5.01 N ATOM 0 H ARG A 7 10.179 7.808 -1.099 1.00 71.04 H new ATOM 0 HA ARG A 7 11.041 9.898 0.533 1.00 51.10 H new ATOM 0 HB2 ARG A 7 12.008 8.303 -1.664 1.00 34.35 H new ATOM 0 HB3 ARG A 7 12.392 9.980 -1.997 1.00 34.35 H new ATOM 0 HG2 ARG A 7 13.232 9.957 0.530 1.00 3.03 H new ATOM 0 HG3 ARG A 7 13.333 8.228 0.258 1.00 3.03 H new ATOM 0 HD2 ARG A 7 14.542 10.166 -1.729 1.00 3.42 H new ATOM 0 HD3 ARG A 7 15.411 9.735 -0.270 1.00 3.42 H new ATOM 0 HE ARG A 7 14.674 7.279 -1.334 1.00 71.40 H new ATOM 0 HH11 ARG A 7 16.393 10.129 -2.512 1.00 32.15 H new ATOM 0 HH12 ARG A 7 17.403 9.201 -3.627 1.00 32.15 H new ATOM 0 HH21 ARG A 7 15.973 6.095 -2.769 1.00 5.01 H new ATOM 0 HH22 ARG A 7 17.166 6.928 -3.772 1.00 5.01 H new ATOM 100 N LYS A 8 10.233 10.993 -2.487 1.00 71.43 N ATOM 101 CA LYS A 8 9.756 12.159 -3.221 1.00 34.31 C ATOM 102 C LYS A 8 8.284 12.424 -2.922 1.00 54.42 C ATOM 103 O LYS A 8 7.838 13.572 -2.918 1.00 43.34 O ATOM 104 CB LYS A 8 9.953 11.957 -4.725 1.00 24.21 C ATOM 105 CG LYS A 8 10.328 13.229 -5.465 1.00 64.13 C ATOM 106 CD LYS A 8 11.732 13.146 -6.041 1.00 70.44 C ATOM 107 CE LYS A 8 11.823 12.095 -7.137 1.00 61.33 C ATOM 108 NZ LYS A 8 13.032 12.283 -7.987 1.00 33.32 N ATOM 0 H LYS A 8 10.471 10.194 -3.075 1.00 71.43 H new ATOM 0 HA LYS A 8 10.337 13.023 -2.898 1.00 34.31 H new ATOM 0 HB2 LYS A 8 10.732 11.211 -4.884 1.00 24.21 H new ATOM 0 HB3 LYS A 8 9.034 11.555 -5.153 1.00 24.21 H new ATOM 0 HG2 LYS A 8 9.614 13.407 -6.269 1.00 64.13 H new ATOM 0 HG3 LYS A 8 10.262 14.079 -4.786 1.00 64.13 H new ATOM 0 HD2 LYS A 8 12.020 14.118 -6.442 1.00 70.44 H new ATOM 0 HD3 LYS A 8 12.439 12.907 -5.247 1.00 70.44 H new ATOM 0 HE2 LYS A 8 11.846 11.102 -6.687 1.00 61.33 H new ATOM 0 HE3 LYS A 8 10.930 12.142 -7.760 1.00 61.33 H new ATOM 0 HZ1 LYS A 8 13.058 11.547 -8.722 1.00 33.32 H new ATOM 0 HZ2 LYS A 8 12.998 13.220 -8.437 1.00 33.32 H new ATOM 0 HZ3 LYS A 8 13.886 12.213 -7.397 1.00 33.32 H new ATOM 122 N TYR A 9 7.534 11.357 -2.671 1.00 52.10 N ATOM 123 CA TYR A 9 6.112 11.475 -2.372 1.00 14.40 C ATOM 124 C TYR A 9 5.886 12.318 -1.120 1.00 43.24 C ATOM 125 O TYR A 9 4.965 13.133 -1.064 1.00 0.34 O ATOM 126 CB TYR A 9 5.491 10.090 -2.186 1.00 22.32 C ATOM 127 CG TYR A 9 4.125 10.120 -1.538 1.00 23.11 C ATOM 128 CD1 TYR A 9 3.014 10.577 -2.236 1.00 0.13 C ATOM 129 CD2 TYR A 9 3.946 9.692 -0.228 1.00 41.42 C ATOM 130 CE1 TYR A 9 1.764 10.607 -1.648 1.00 2.21 C ATOM 131 CE2 TYR A 9 2.700 9.718 0.367 1.00 32.41 C ATOM 132 CZ TYR A 9 1.612 10.176 -0.347 1.00 21.04 C ATOM 133 OH TYR A 9 0.369 10.204 0.243 1.00 23.04 O ATOM 0 H TYR A 9 7.887 10.400 -2.669 1.00 52.10 H new ATOM 0 HA TYR A 9 5.630 11.971 -3.214 1.00 14.40 H new ATOM 0 HB2 TYR A 9 5.412 9.603 -3.158 1.00 22.32 H new ATOM 0 HB3 TYR A 9 6.159 9.480 -1.578 1.00 22.32 H new ATOM 0 HD1 TYR A 9 3.129 10.914 -3.255 1.00 0.13 H new ATOM 0 HD2 TYR A 9 4.795 9.333 0.334 1.00 41.42 H new ATOM 0 HE1 TYR A 9 0.911 10.966 -2.204 1.00 2.21 H new ATOM 0 HE2 TYR A 9 2.578 9.382 1.386 1.00 32.41 H new ATOM 0 HH TYR A 9 0.435 9.866 1.161 1.00 23.04 H new ATOM 143 N CYS A 10 6.735 12.116 -0.118 1.00 43.14 N ATOM 144 CA CYS A 10 6.632 12.856 1.134 1.00 75.15 C ATOM 145 C CYS A 10 7.420 14.160 1.062 1.00 44.24 C ATOM 146 O CYS A 10 6.996 15.184 1.597 1.00 33.41 O ATOM 147 CB CYS A 10 7.140 12.003 2.298 1.00 53.22 C ATOM 148 SG CYS A 10 6.235 12.260 3.858 1.00 74.32 S ATOM 0 H CYS A 10 7.503 11.445 -0.149 1.00 43.14 H new ATOM 0 HA CYS A 10 5.582 13.096 1.300 1.00 75.15 H new ATOM 0 HB2 CYS A 10 7.073 10.951 2.020 1.00 53.22 H new ATOM 0 HB3 CYS A 10 8.195 12.222 2.462 1.00 53.22 H new ATOM 153 N GLN A 11 8.570 14.114 0.396 1.00 0.02 N ATOM 154 CA GLN A 11 9.418 15.292 0.255 1.00 61.33 C ATOM 155 C GLN A 11 8.650 16.442 -0.388 1.00 33.23 C ATOM 156 O GLN A 11 8.992 17.610 -0.202 1.00 74.12 O ATOM 157 CB GLN A 11 10.654 14.958 -0.582 1.00 5.31 C ATOM 158 CG GLN A 11 11.735 14.224 0.195 1.00 3.53 C ATOM 159 CD GLN A 11 12.615 13.368 -0.694 1.00 54.14 C ATOM 160 OE1 GLN A 11 13.219 12.338 -0.115 1.00 74.31 O flip ATOM 161 NE2 GLN A 11 12.750 13.630 -1.890 1.00 31.45 N flip ATOM 0 H GLN A 11 8.935 13.275 -0.054 1.00 0.02 H new ATOM 0 HA GLN A 11 9.734 15.603 1.251 1.00 61.33 H new ATOM 0 HB2 GLN A 11 10.352 14.348 -1.433 1.00 5.31 H new ATOM 0 HB3 GLN A 11 11.071 15.882 -0.984 1.00 5.31 H new ATOM 0 HG2 GLN A 11 12.354 14.950 0.722 1.00 3.53 H new ATOM 0 HG3 GLN A 11 11.268 13.594 0.952 1.00 3.53 H new ATOM 0 HE21 GLN A 11 12.267 14.432 -2.294 1.00 31.45 H new ATOM 0 HE22 GLN A 11 13.345 13.045 -2.476 1.00 31.45 H new ATOM 170 N ASP A 12 7.611 16.103 -1.144 1.00 2.53 N ATOM 171 CA ASP A 12 6.793 17.108 -1.814 1.00 5.14 C ATOM 172 C ASP A 12 5.830 17.768 -0.832 1.00 21.54 C ATOM 173 O ASP A 12 5.382 18.894 -1.046 1.00 42.10 O ATOM 174 CB ASP A 12 6.013 16.475 -2.966 1.00 55.13 C ATOM 175 CG ASP A 12 5.715 17.464 -4.076 1.00 12.21 C ATOM 176 OD1 ASP A 12 6.573 18.331 -4.345 1.00 0.03 O ATOM 177 OD2 ASP A 12 4.624 17.371 -4.676 1.00 51.12 O ATOM 0 H ASP A 12 7.315 15.141 -1.308 1.00 2.53 H new ATOM 0 HA ASP A 12 7.457 17.875 -2.213 1.00 5.14 H new ATOM 0 HB2 ASP A 12 6.584 15.639 -3.371 1.00 55.13 H new ATOM 0 HB3 ASP A 12 5.076 16.067 -2.586 1.00 55.13 H new ATOM 182 N LYS A 13 5.514 17.058 0.246 1.00 30.41 N ATOM 183 CA LYS A 13 4.604 17.573 1.262 1.00 31.52 C ATOM 184 C LYS A 13 5.364 17.966 2.525 1.00 43.14 C ATOM 185 O LYS A 13 4.764 18.343 3.530 1.00 22.54 O ATOM 186 CB LYS A 13 3.540 16.526 1.601 1.00 54.15 C ATOM 187 CG LYS A 13 4.108 15.140 1.851 1.00 34.12 C ATOM 188 CD LYS A 13 3.010 14.134 2.154 1.00 31.04 C ATOM 189 CE LYS A 13 2.871 13.894 3.650 1.00 1.50 C ATOM 190 NZ LYS A 13 1.479 14.131 4.123 1.00 71.03 N ATOM 0 H LYS A 13 5.875 16.124 0.438 1.00 30.41 H new ATOM 0 HA LYS A 13 4.117 18.462 0.860 1.00 31.52 H new ATOM 0 HB2 LYS A 13 2.993 16.850 2.486 1.00 54.15 H new ATOM 0 HB3 LYS A 13 2.821 16.473 0.783 1.00 54.15 H new ATOM 0 HG2 LYS A 13 4.671 14.813 0.977 1.00 34.12 H new ATOM 0 HG3 LYS A 13 4.808 15.178 2.685 1.00 34.12 H new ATOM 0 HD2 LYS A 13 2.063 14.495 1.753 1.00 31.04 H new ATOM 0 HD3 LYS A 13 3.230 13.192 1.652 1.00 31.04 H new ATOM 0 HE2 LYS A 13 3.164 12.870 3.882 1.00 1.50 H new ATOM 0 HE3 LYS A 13 3.554 14.551 4.188 1.00 1.50 H new ATOM 0 HZ1 LYS A 13 1.426 13.957 5.147 1.00 71.03 H new ATOM 0 HZ2 LYS A 13 1.208 15.115 3.925 1.00 71.03 H new ATOM 0 HZ3 LYS A 13 0.830 13.487 3.628 1.00 71.03 H new ATOM 204 N GLY A 14 6.690 17.878 2.464 1.00 73.33 N ATOM 205 CA GLY A 14 7.510 18.229 3.608 1.00 11.31 C ATOM 206 C GLY A 14 8.085 17.012 4.305 1.00 44.22 C ATOM 207 O GLY A 14 7.427 16.401 5.146 1.00 2.42 O ATOM 0 H GLY A 14 7.210 17.570 1.642 1.00 73.33 H new ATOM 0 HA2 GLY A 14 8.325 18.876 3.282 1.00 11.31 H new ATOM 0 HA3 GLY A 14 6.912 18.802 4.317 1.00 11.31 H new ATOM 211 N ALA A 15 9.317 16.658 3.953 1.00 50.02 N ATOM 212 CA ALA A 15 9.981 15.506 4.550 1.00 12.24 C ATOM 213 C ALA A 15 11.394 15.342 4.002 1.00 22.32 C ATOM 214 O ALA A 15 11.626 15.488 2.802 1.00 54.11 O ATOM 215 CB ALA A 15 9.168 14.243 4.307 1.00 52.42 C ATOM 0 H ALA A 15 9.875 17.153 3.257 1.00 50.02 H new ATOM 0 HA ALA A 15 10.054 15.676 5.624 1.00 12.24 H new ATOM 0 HB1 ALA A 15 9.676 13.391 4.758 1.00 52.42 H new ATOM 0 HB2 ALA A 15 8.180 14.355 4.754 1.00 52.42 H new ATOM 0 HB3 ALA A 15 9.065 14.077 3.235 1.00 52.42 H new ATOM 221 N ARG A 16 12.336 15.037 4.889 1.00 2.40 N ATOM 222 CA ARG A 16 13.728 14.855 4.494 1.00 55.14 C ATOM 223 C ARG A 16 13.904 13.559 3.707 1.00 11.42 C ATOM 224 O ARG A 16 14.562 13.537 2.668 1.00 3.23 O ATOM 225 CB ARG A 16 14.633 14.843 5.727 1.00 40.25 C ATOM 226 CG ARG A 16 15.473 16.101 5.877 1.00 22.23 C ATOM 227 CD ARG A 16 14.614 17.306 6.228 1.00 24.31 C ATOM 228 NE ARG A 16 14.499 18.239 5.111 1.00 53.21 N ATOM 229 CZ ARG A 16 13.644 19.256 5.088 1.00 30.22 C ATOM 230 NH1 ARG A 16 12.835 19.469 6.117 1.00 52.04 N ATOM 231 NH2 ARG A 16 13.598 20.062 4.035 1.00 11.03 N ATOM 0 H ARG A 16 12.161 14.911 5.886 1.00 2.40 H new ATOM 0 HA ARG A 16 14.010 15.690 3.853 1.00 55.14 H new ATOM 0 HB2 ARG A 16 14.018 14.719 6.618 1.00 40.25 H new ATOM 0 HB3 ARG A 16 15.295 13.978 5.673 1.00 40.25 H new ATOM 0 HG2 ARG A 16 16.223 15.949 6.653 1.00 22.23 H new ATOM 0 HG3 ARG A 16 16.010 16.294 4.948 1.00 22.23 H new ATOM 0 HD2 ARG A 16 13.620 16.969 6.523 1.00 24.31 H new ATOM 0 HD3 ARG A 16 15.044 17.820 7.087 1.00 24.31 H new ATOM 0 HE ARG A 16 15.108 18.103 4.304 1.00 53.21 H new ATOM 0 HH11 ARG A 16 12.868 18.852 6.928 1.00 52.04 H new ATOM 0 HH12 ARG A 16 12.180 20.250 6.097 1.00 52.04 H new ATOM 0 HH21 ARG A 16 14.219 19.901 3.242 1.00 11.03 H new ATOM 0 HH22 ARG A 16 12.941 20.842 4.018 1.00 11.03 H new ATOM 245 N ASN A 17 13.311 12.482 4.211 1.00 22.13 N ATOM 246 CA ASN A 17 13.404 11.182 3.557 1.00 73.13 C ATOM 247 C ASN A 17 12.088 10.419 3.674 1.00 31.34 C ATOM 248 O ASN A 17 11.175 10.840 4.384 1.00 62.24 O ATOM 249 CB ASN A 17 14.540 10.359 4.168 1.00 12.52 C ATOM 250 CG ASN A 17 15.050 9.287 3.225 1.00 74.00 C ATOM 251 OD1 ASN A 17 14.585 8.058 3.420 1.00 45.33 O flip ATOM 252 ND2 ASN A 17 15.851 9.560 2.332 1.00 40.30 N flip ATOM 0 H ASN A 17 12.761 12.484 5.070 1.00 22.13 H new ATOM 0 HA ASN A 17 13.614 11.349 2.501 1.00 73.13 H new ATOM 0 HB2 ASN A 17 15.362 11.023 4.437 1.00 12.52 H new ATOM 0 HB3 ASN A 17 14.192 9.893 5.090 1.00 12.52 H new ATOM 0 HD21 ASN A 17 16.182 10.518 2.219 1.00 40.30 H new ATOM 0 HD22 ASN A 17 16.184 8.828 1.705 1.00 40.30 H new ATOM 259 N GLY A 18 11.999 9.292 2.974 1.00 54.13 N ATOM 260 CA GLY A 18 10.792 8.488 3.013 1.00 35.54 C ATOM 261 C GLY A 18 10.961 7.154 2.314 1.00 74.43 C ATOM 262 O GLY A 18 11.702 7.046 1.337 1.00 71.44 O ATOM 0 H GLY A 18 12.741 8.922 2.381 1.00 54.13 H new ATOM 0 HA2 GLY A 18 10.506 8.317 4.051 1.00 35.54 H new ATOM 0 HA3 GLY A 18 9.977 9.039 2.545 1.00 35.54 H new ATOM 266 N LYS A 19 10.273 6.133 2.815 1.00 51.11 N ATOM 267 CA LYS A 19 10.350 4.799 2.233 1.00 72.54 C ATOM 268 C LYS A 19 9.078 4.006 2.518 1.00 53.54 C ATOM 269 O LYS A 19 8.159 4.502 3.171 1.00 22.33 O ATOM 270 CB LYS A 19 11.565 4.048 2.784 1.00 55.42 C ATOM 271 CG LYS A 19 12.205 4.726 3.983 1.00 71.20 C ATOM 272 CD LYS A 19 13.460 3.995 4.432 1.00 54.42 C ATOM 273 CE LYS A 19 13.249 3.294 5.765 1.00 63.32 C ATOM 274 NZ LYS A 19 12.620 1.955 5.594 1.00 53.14 N ATOM 0 H LYS A 19 9.655 6.205 3.624 1.00 51.11 H new ATOM 0 HA LYS A 19 10.456 4.907 1.154 1.00 72.54 H new ATOM 0 HB2 LYS A 19 11.262 3.040 3.066 1.00 55.42 H new ATOM 0 HB3 LYS A 19 12.309 3.948 1.994 1.00 55.42 H new ATOM 0 HG2 LYS A 19 12.454 5.757 3.730 1.00 71.20 H new ATOM 0 HG3 LYS A 19 11.491 4.764 4.805 1.00 71.20 H new ATOM 0 HD2 LYS A 19 13.747 3.264 3.676 1.00 54.42 H new ATOM 0 HD3 LYS A 19 14.284 4.703 4.518 1.00 54.42 H new ATOM 0 HE2 LYS A 19 14.207 3.183 6.273 1.00 63.32 H new ATOM 0 HE3 LYS A 19 12.619 3.912 6.405 1.00 63.32 H new ATOM 0 HZ1 LYS A 19 11.859 1.837 6.293 1.00 53.14 H new ATOM 0 HZ2 LYS A 19 12.225 1.877 4.635 1.00 53.14 H new ATOM 0 HZ3 LYS A 19 13.337 1.214 5.734 1.00 53.14 H new ATOM 288 N CYS A 20 9.031 2.773 2.024 1.00 11.53 N ATOM 289 CA CYS A 20 7.872 1.912 2.226 1.00 24.15 C ATOM 290 C CYS A 20 8.045 1.053 3.476 1.00 54.00 C ATOM 291 O CYS A 20 9.162 0.685 3.839 1.00 2.45 O ATOM 292 CB CYS A 20 7.657 1.017 1.005 1.00 71.24 C ATOM 293 SG CYS A 20 6.331 1.585 -0.109 1.00 24.44 S ATOM 0 H CYS A 20 9.782 2.348 1.481 1.00 11.53 H new ATOM 0 HA CYS A 20 6.997 2.548 2.361 1.00 24.15 H new ATOM 0 HB2 CYS A 20 8.589 0.958 0.443 1.00 71.24 H new ATOM 0 HB3 CYS A 20 7.425 0.008 1.344 1.00 71.24 H new ATOM 0 HG CYS A 20 6.804 1.722 -1.312 1.00 24.44 H new ATOM 298 N ILE A 21 6.931 0.737 4.128 1.00 11.21 N ATOM 299 CA ILE A 21 6.959 -0.079 5.335 1.00 35.23 C ATOM 300 C ILE A 21 5.875 -1.152 5.299 1.00 41.34 C ATOM 301 O ILE A 21 4.893 -1.031 4.568 1.00 14.24 O ATOM 302 CB ILE A 21 6.772 0.780 6.600 1.00 23.41 C ATOM 303 CG1 ILE A 21 7.134 -0.027 7.849 1.00 60.32 C ATOM 304 CG2 ILE A 21 5.342 1.289 6.688 1.00 14.43 C ATOM 305 CD1 ILE A 21 7.789 0.799 8.934 1.00 52.05 C ATOM 0 H ILE A 21 5.998 1.034 3.841 1.00 11.21 H new ATOM 0 HA ILE A 21 7.939 -0.556 5.370 1.00 35.23 H new ATOM 0 HB ILE A 21 7.440 1.640 6.539 1.00 23.41 H new ATOM 0 HG12 ILE A 21 6.230 -0.486 8.249 1.00 60.32 H new ATOM 0 HG13 ILE A 21 7.805 -0.838 7.566 1.00 60.32 H new ATOM 0 HG21 ILE A 21 5.226 1.894 7.587 1.00 14.43 H new ATOM 0 HG22 ILE A 21 5.117 1.896 5.811 1.00 14.43 H new ATOM 0 HG23 ILE A 21 4.656 0.443 6.729 1.00 14.43 H new ATOM 0 HD11 ILE A 21 8.018 0.162 9.788 1.00 52.05 H new ATOM 0 HD12 ILE A 21 8.711 1.237 8.551 1.00 52.05 H new ATOM 0 HD13 ILE A 21 7.111 1.594 9.245 1.00 52.05 H new ATOM 317 N ASN A 22 6.061 -2.201 6.093 1.00 3.44 N ATOM 318 CA ASN A 22 5.099 -3.295 6.153 1.00 12.30 C ATOM 319 C ASN A 22 3.669 -2.764 6.118 1.00 11.23 C ATOM 320 O ASN A 22 2.904 -3.071 5.204 1.00 11.21 O ATOM 321 CB ASN A 22 5.316 -4.124 7.420 1.00 22.22 C ATOM 322 CG ASN A 22 6.713 -4.710 7.495 1.00 10.03 C ATOM 323 OD1 ASN A 22 7.461 -4.688 6.517 1.00 34.24 O ATOM 324 ND2 ASN A 22 7.071 -5.238 8.660 1.00 42.20 N ATOM 0 H ASN A 22 6.869 -2.317 6.704 1.00 3.44 H new ATOM 0 HA ASN A 22 5.254 -3.930 5.281 1.00 12.30 H new ATOM 0 HB2 ASN A 22 5.140 -3.498 8.295 1.00 22.22 H new ATOM 0 HB3 ASN A 22 4.584 -4.931 7.453 1.00 22.22 H new ATOM 0 HD21 ASN A 22 7.999 -5.647 8.771 1.00 42.20 H new ATOM 0 HD22 ASN A 22 6.418 -5.234 9.444 1.00 42.20 H new ATOM 331 N SER A 23 3.316 -1.965 7.120 1.00 35.13 N ATOM 332 CA SER A 23 1.977 -1.394 7.207 1.00 53.35 C ATOM 333 C SER A 23 1.581 -0.735 5.888 1.00 21.24 C ATOM 334 O SER A 23 0.451 -0.881 5.424 1.00 44.03 O ATOM 335 CB SER A 23 1.908 -0.370 8.342 1.00 63.23 C ATOM 336 OG SER A 23 0.594 0.139 8.490 1.00 4.34 O ATOM 0 H SER A 23 3.939 -1.698 7.883 1.00 35.13 H new ATOM 0 HA SER A 23 1.277 -2.203 7.415 1.00 53.35 H new ATOM 0 HB2 SER A 23 2.229 -0.834 9.275 1.00 63.23 H new ATOM 0 HB3 SER A 23 2.598 0.449 8.140 1.00 63.23 H new ATOM 0 HG SER A 23 0.576 0.790 9.222 1.00 4.34 H new ATOM 342 N ASN A 24 2.521 -0.010 5.291 1.00 1.31 N ATOM 343 CA ASN A 24 2.272 0.673 4.026 1.00 33.55 C ATOM 344 C ASN A 24 3.450 1.564 3.648 1.00 44.14 C ATOM 345 O ASN A 24 4.265 1.207 2.796 1.00 72.30 O ATOM 346 CB ASN A 24 0.994 1.509 4.118 1.00 72.04 C ATOM 347 CG ASN A 24 -0.159 0.889 3.352 1.00 70.21 C ATOM 348 OD1 ASN A 24 0.043 0.219 2.339 1.00 40.33 O ATOM 349 ND2 ASN A 24 -1.376 1.110 3.834 1.00 34.23 N ATOM 0 H ASN A 24 3.462 0.120 5.662 1.00 1.31 H new ATOM 0 HA ASN A 24 2.149 -0.083 3.251 1.00 33.55 H new ATOM 0 HB2 ASN A 24 0.712 1.622 5.165 1.00 72.04 H new ATOM 0 HB3 ASN A 24 1.188 2.509 3.730 1.00 72.04 H new ATOM 0 HD21 ASN A 24 -2.191 0.718 3.361 1.00 34.23 H new ATOM 0 HD22 ASN A 24 -1.496 1.672 4.677 1.00 34.23 H new ATOM 356 N CYS A 25 3.535 2.726 4.286 1.00 4.24 N ATOM 357 CA CYS A 25 4.614 3.670 4.018 1.00 73.22 C ATOM 358 C CYS A 25 4.969 4.462 5.273 1.00 32.30 C ATOM 359 O CYS A 25 4.221 4.464 6.251 1.00 14.12 O ATOM 360 CB CYS A 25 4.213 4.627 2.894 1.00 44.43 C ATOM 361 SG CYS A 25 5.498 4.861 1.623 1.00 31.22 S ATOM 0 H CYS A 25 2.869 3.037 4.993 1.00 4.24 H new ATOM 0 HA CYS A 25 5.492 3.103 3.708 1.00 73.22 H new ATOM 0 HB2 CYS A 25 3.309 4.251 2.416 1.00 44.43 H new ATOM 0 HB3 CYS A 25 3.965 5.596 3.327 1.00 44.43 H new ATOM 366 N HIS A 26 6.115 5.133 5.238 1.00 44.33 N ATOM 367 CA HIS A 26 6.570 5.930 6.372 1.00 51.12 C ATOM 368 C HIS A 26 7.648 6.920 5.943 1.00 43.34 C ATOM 369 O HIS A 26 8.594 6.559 5.242 1.00 40.24 O ATOM 370 CB HIS A 26 7.107 5.021 7.478 1.00 14.41 C ATOM 371 CG HIS A 26 8.341 4.268 7.088 1.00 2.44 C ATOM 372 ND1 HIS A 26 8.538 3.746 5.827 1.00 13.24 N ATOM 373 CD2 HIS A 26 9.447 3.952 7.801 1.00 4.14 C ATOM 374 CE1 HIS A 26 9.710 3.140 5.782 1.00 25.11 C ATOM 375 NE2 HIS A 26 10.283 3.251 6.967 1.00 31.13 N ATOM 0 H HIS A 26 6.746 5.141 4.437 1.00 44.33 H new ATOM 0 HA HIS A 26 5.718 6.492 6.755 1.00 51.12 H new ATOM 0 HB2 HIS A 26 7.323 5.624 8.360 1.00 14.41 H new ATOM 0 HB3 HIS A 26 6.331 4.309 7.761 1.00 14.41 H new ATOM 0 HD1 HIS A 26 7.881 3.817 5.050 1.00 13.24 H new ATOM 0 HD2 HIS A 26 9.637 4.204 8.834 1.00 4.14 H new ATOM 0 HE1 HIS A 26 10.129 2.639 4.922 1.00 25.11 H new ATOM 383 N CYS A 27 7.499 8.171 6.367 1.00 23.31 N ATOM 384 CA CYS A 27 8.459 9.214 6.026 1.00 30.13 C ATOM 385 C CYS A 27 9.462 9.420 7.157 1.00 5.42 C ATOM 386 O CYS A 27 9.393 8.756 8.192 1.00 42.43 O ATOM 387 CB CYS A 27 7.732 10.527 5.728 1.00 22.15 C ATOM 388 SG CYS A 27 6.277 10.343 4.648 1.00 21.10 S ATOM 0 H CYS A 27 6.722 8.487 6.948 1.00 23.31 H new ATOM 0 HA CYS A 27 9.002 8.897 5.136 1.00 30.13 H new ATOM 0 HB2 CYS A 27 7.418 10.978 6.669 1.00 22.15 H new ATOM 0 HB3 CYS A 27 8.432 11.220 5.261 1.00 22.15 H new ATOM 393 N TYR A 28 10.394 10.345 6.952 1.00 12.14 N ATOM 394 CA TYR A 28 11.413 10.638 7.953 1.00 0.11 C ATOM 395 C TYR A 28 11.735 12.129 7.982 1.00 65.01 C ATOM 396 O TYR A 28 12.197 12.695 6.991 1.00 52.33 O ATOM 397 CB TYR A 28 12.684 9.836 7.668 1.00 75.44 C ATOM 398 CG TYR A 28 12.544 8.358 7.956 1.00 72.24 C ATOM 399 CD1 TYR A 28 11.886 7.516 7.068 1.00 73.03 C ATOM 400 CD2 TYR A 28 13.071 7.803 9.115 1.00 1.45 C ATOM 401 CE1 TYR A 28 11.755 6.165 7.327 1.00 1.53 C ATOM 402 CE2 TYR A 28 12.947 6.454 9.383 1.00 74.34 C ATOM 403 CZ TYR A 28 12.287 5.639 8.486 1.00 44.12 C ATOM 404 OH TYR A 28 12.161 4.294 8.747 1.00 13.04 O ATOM 0 H TYR A 28 10.465 10.904 6.102 1.00 12.14 H new ATOM 0 HA TYR A 28 11.021 10.350 8.928 1.00 0.11 H new ATOM 0 HB2 TYR A 28 12.961 9.969 6.622 1.00 75.44 H new ATOM 0 HB3 TYR A 28 13.500 10.239 8.268 1.00 75.44 H new ATOM 0 HD1 TYR A 28 11.470 7.925 6.159 1.00 73.03 H new ATOM 0 HD2 TYR A 28 13.587 8.438 9.820 1.00 1.45 H new ATOM 0 HE1 TYR A 28 11.239 5.525 6.626 1.00 1.53 H new ATOM 0 HE2 TYR A 28 13.364 6.039 10.289 1.00 74.34 H new ATOM 0 HH TYR A 28 11.817 3.837 7.951 1.00 13.04 H new ATOM 414 N TYR A 29 11.490 12.758 9.126 1.00 52.45 N ATOM 415 CA TYR A 29 11.752 14.184 9.285 1.00 74.11 C ATOM 416 C TYR A 29 13.107 14.418 9.944 1.00 3.43 C ATOM 417 O TYR A 29 13.829 15.349 9.589 1.00 74.23 O ATOM 418 CB TYR A 29 10.647 14.837 10.118 1.00 62.32 C ATOM 419 CG TYR A 29 9.253 14.426 9.702 1.00 14.22 C ATOM 420 CD1 TYR A 29 8.903 14.344 8.360 1.00 55.10 C ATOM 421 CD2 TYR A 29 8.285 14.122 10.651 1.00 32.53 C ATOM 422 CE1 TYR A 29 7.629 13.970 7.975 1.00 4.24 C ATOM 423 CE2 TYR A 29 7.010 13.745 10.276 1.00 53.31 C ATOM 424 CZ TYR A 29 6.687 13.671 8.937 1.00 12.30 C ATOM 425 OH TYR A 29 5.417 13.298 8.559 1.00 3.31 O ATOM 0 H TYR A 29 11.111 12.303 9.957 1.00 52.45 H new ATOM 0 HA TYR A 29 11.767 14.638 8.294 1.00 74.11 H new ATOM 0 HB2 TYR A 29 10.795 14.581 11.167 1.00 62.32 H new ATOM 0 HB3 TYR A 29 10.736 15.920 10.039 1.00 62.32 H new ATOM 0 HD1 TYR A 29 9.639 14.576 7.604 1.00 55.10 H new ATOM 0 HD2 TYR A 29 8.534 14.181 11.700 1.00 32.53 H new ATOM 0 HE1 TYR A 29 7.373 13.912 6.927 1.00 4.24 H new ATOM 0 HE2 TYR A 29 6.270 13.510 11.027 1.00 53.31 H new ATOM 0 HH TYR A 29 4.877 13.121 9.357 1.00 3.31 H new TER 435 TYR A 29