USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 50 SER OG : rot -99:sc= 0.113 USER MOD Set 1.2: A 51 HIS : no HD1:sc= 0 X(o=0.11,f=0.014) USER MOD Set 2.1: A 7 THR OG1 : rot 152:sc= 1.01 USER MOD Set 2.2: A 11 GLN : amide:sc= -1.74 K(o=0.57,f=-1) USER MOD Set 2.3: A 47 LYS NZ :NH3+ -176:sc= 1.3 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -107:sc= 0.216 (180deg=0.00108) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 170:sc= 0.353 USER MOD Single : A 12 ASN : amide:sc= -0.367 K(o=-0.37,f=-4.1!) USER MOD Single : A 19 SER OG : rot -51:sc= 0.00868 USER MOD Single : A 20 ASN : amide:sc= 1.15 K(o=1.1,f=-0.0043) USER MOD Single : A 24 GLN : amide:sc= 0.543 K(o=0.54,f=-0.12) USER MOD Single : A 26 ASN : amide:sc= -0.0174 X(o=-0.017,f=-0.023) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 1.27 (180deg=1.01) USER MOD Single : A 32 SER OG : rot 49:sc= 0.378 USER MOD Single : A 36 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0356) USER MOD Single : A 37 ASN : amide:sc= -1.75 K(o=-1.7,f=-7.5!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc=-0.00534 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.379 14.283 -0.794 1.00 2.89 N ATOM 2 CA VAL A 1 -9.258 13.735 -1.578 1.00 2.80 C ATOM 3 C VAL A 1 -9.738 12.402 -2.149 1.00 2.27 C ATOM 4 O VAL A 1 -10.658 11.836 -1.563 1.00 2.53 O ATOM 5 CB VAL A 1 -7.995 13.604 -0.701 1.00 3.26 C ATOM 6 CG1 VAL A 1 -8.106 12.487 0.349 1.00 3.32 C ATOM 7 CG2 VAL A 1 -6.730 13.392 -1.541 1.00 4.60 C ATOM 0 H1 VAL A 1 -10.803 15.083 -1.306 1.00 2.89 H new ATOM 0 H2 VAL A 1 -11.097 13.544 -0.651 1.00 2.89 H new ATOM 0 H3 VAL A 1 -10.030 14.609 0.130 1.00 2.89 H new ATOM 0 HA VAL A 1 -8.969 14.395 -2.396 1.00 2.80 H new ATOM 0 HB VAL A 1 -7.915 14.554 -0.173 1.00 3.26 H new ATOM 0 HG11 VAL A 1 -7.187 12.445 0.934 1.00 3.32 H new ATOM 0 HG12 VAL A 1 -8.948 12.692 1.010 1.00 3.32 H new ATOM 0 HG13 VAL A 1 -8.262 11.531 -0.152 1.00 3.32 H new ATOM 0 HG21 VAL A 1 -5.866 13.305 -0.882 1.00 4.60 H new ATOM 0 HG22 VAL A 1 -6.832 12.479 -2.128 1.00 4.60 H new ATOM 0 HG23 VAL A 1 -6.592 14.241 -2.211 1.00 4.60 H new ATOM 17 N VAL A 2 -9.171 11.938 -3.264 1.00 1.90 N ATOM 18 CA VAL A 2 -9.469 10.640 -3.858 1.00 1.54 C ATOM 19 C VAL A 2 -8.198 9.795 -3.759 1.00 1.11 C ATOM 20 O VAL A 2 -7.103 10.352 -3.673 1.00 1.25 O ATOM 21 CB VAL A 2 -9.950 10.836 -5.310 1.00 2.08 C ATOM 22 CG1 VAL A 2 -10.119 9.507 -6.062 1.00 2.19 C ATOM 23 CG2 VAL A 2 -11.303 11.563 -5.317 1.00 2.50 C ATOM 0 H VAL A 2 -8.476 12.469 -3.789 1.00 1.90 H new ATOM 0 HA VAL A 2 -10.274 10.123 -3.336 1.00 1.54 H new ATOM 0 HB VAL A 2 -9.183 11.422 -5.816 1.00 2.08 H new ATOM 0 HG11 VAL A 2 -10.459 9.705 -7.078 1.00 2.19 H new ATOM 0 HG12 VAL A 2 -9.164 8.983 -6.095 1.00 2.19 H new ATOM 0 HG13 VAL A 2 -10.854 8.889 -5.547 1.00 2.19 H new ATOM 0 HG21 VAL A 2 -11.638 11.699 -6.345 1.00 2.50 H new ATOM 0 HG22 VAL A 2 -12.037 10.970 -4.772 1.00 2.50 H new ATOM 0 HG23 VAL A 2 -11.195 12.537 -4.839 1.00 2.50 H new ATOM 33 N TYR A 3 -8.348 8.470 -3.742 1.00 0.97 N ATOM 34 CA TYR A 3 -7.260 7.508 -3.676 1.00 0.72 C ATOM 35 C TYR A 3 -7.450 6.467 -4.775 1.00 0.71 C ATOM 36 O TYR A 3 -8.550 6.323 -5.305 1.00 0.80 O ATOM 37 CB TYR A 3 -7.253 6.835 -2.300 1.00 0.90 C ATOM 38 CG TYR A 3 -6.380 7.524 -1.275 1.00 0.64 C ATOM 39 CD1 TYR A 3 -4.986 7.373 -1.360 1.00 1.09 C ATOM 40 CD2 TYR A 3 -6.957 8.211 -0.193 1.00 0.96 C ATOM 41 CE1 TYR A 3 -4.165 7.870 -0.333 1.00 1.48 C ATOM 42 CE2 TYR A 3 -6.138 8.700 0.841 1.00 1.23 C ATOM 43 CZ TYR A 3 -4.745 8.493 0.785 1.00 1.42 C ATOM 44 OH TYR A 3 -3.950 8.900 1.810 1.00 2.03 O ATOM 0 H TYR A 3 -9.266 8.027 -3.775 1.00 0.97 H new ATOM 0 HA TYR A 3 -6.305 8.014 -3.822 1.00 0.72 H new ATOM 0 HB2 TYR A 3 -8.275 6.796 -1.922 1.00 0.90 H new ATOM 0 HB3 TYR A 3 -6.916 5.805 -2.414 1.00 0.90 H new ATOM 0 HD1 TYR A 3 -4.546 6.876 -2.212 1.00 1.09 H new ATOM 0 HD2 TYR A 3 -8.026 8.363 -0.156 1.00 0.96 H new ATOM 0 HE1 TYR A 3 -3.092 7.773 -0.403 1.00 1.48 H new ATOM 0 HE2 TYR A 3 -6.575 9.231 1.674 1.00 1.23 H new ATOM 0 HH TYR A 3 -4.501 9.313 2.507 1.00 2.03 H new ATOM 54 N THR A 4 -6.371 5.759 -5.107 1.00 0.68 N ATOM 55 CA THR A 4 -6.314 4.740 -6.143 1.00 0.71 C ATOM 56 C THR A 4 -5.372 3.629 -5.658 1.00 0.47 C ATOM 57 O THR A 4 -4.715 3.778 -4.621 1.00 0.41 O ATOM 58 CB THR A 4 -5.814 5.379 -7.449 1.00 0.98 C ATOM 59 OG1 THR A 4 -4.565 6.009 -7.232 1.00 1.06 O ATOM 60 CG2 THR A 4 -6.784 6.440 -7.982 1.00 1.23 C ATOM 0 H THR A 4 -5.475 5.889 -4.637 1.00 0.68 H new ATOM 0 HA THR A 4 -7.297 4.311 -6.338 1.00 0.71 H new ATOM 0 HB THR A 4 -5.730 4.574 -8.180 1.00 0.98 H new ATOM 0 HG1 THR A 4 -4.252 6.412 -8.069 1.00 1.06 H new ATOM 0 HG21 THR A 4 -6.389 6.863 -8.905 1.00 1.23 H new ATOM 0 HG22 THR A 4 -7.753 5.981 -8.179 1.00 1.23 H new ATOM 0 HG23 THR A 4 -6.901 7.231 -7.241 1.00 1.23 H new ATOM 68 N ASP A 5 -5.328 2.507 -6.378 1.00 0.46 N ATOM 69 CA ASP A 5 -4.495 1.362 -6.038 1.00 0.36 C ATOM 70 C ASP A 5 -3.006 1.643 -6.253 1.00 0.33 C ATOM 71 O ASP A 5 -2.627 2.563 -6.982 1.00 0.41 O ATOM 72 CB ASP A 5 -4.930 0.142 -6.862 1.00 0.52 C ATOM 73 CG ASP A 5 -6.243 -0.442 -6.362 1.00 0.77 C ATOM 74 OD1 ASP A 5 -7.267 0.253 -6.548 1.00 1.13 O ATOM 75 OD2 ASP A 5 -6.195 -1.564 -5.808 1.00 2.03 O ATOM 0 H ASP A 5 -5.879 2.370 -7.225 1.00 0.46 H new ATOM 0 HA ASP A 5 -4.632 1.158 -4.976 1.00 0.36 H new ATOM 0 HB2 ASP A 5 -5.036 0.430 -7.908 1.00 0.52 H new ATOM 0 HB3 ASP A 5 -4.153 -0.621 -6.818 1.00 0.52 H new ATOM 80 N CYS A 6 -2.153 0.801 -5.656 1.00 0.46 N ATOM 81 CA CYS A 6 -0.723 0.775 -5.956 1.00 0.46 C ATOM 82 C CYS A 6 -0.421 -0.071 -7.194 1.00 0.36 C ATOM 83 O CYS A 6 -1.273 -0.814 -7.675 1.00 0.49 O ATOM 84 CB CYS A 6 0.108 0.262 -4.776 1.00 0.66 C ATOM 85 SG CYS A 6 0.676 1.546 -3.651 1.00 1.35 S ATOM 0 H CYS A 6 -2.439 0.120 -4.952 1.00 0.46 H new ATOM 0 HA CYS A 6 -0.440 1.809 -6.154 1.00 0.46 H new ATOM 0 HB2 CYS A 6 -0.487 -0.458 -4.215 1.00 0.66 H new ATOM 0 HB3 CYS A 6 0.975 -0.274 -5.164 1.00 0.66 H new ATOM 90 N THR A 7 0.813 0.054 -7.704 1.00 0.41 N ATOM 91 CA THR A 7 1.291 -0.620 -8.906 1.00 0.61 C ATOM 92 C THR A 7 2.497 -1.534 -8.636 1.00 0.64 C ATOM 93 O THR A 7 2.554 -2.619 -9.210 1.00 1.36 O ATOM 94 CB THR A 7 1.598 0.429 -9.985 1.00 0.89 C ATOM 95 OG1 THR A 7 2.445 1.452 -9.474 1.00 0.98 O ATOM 96 CG2 THR A 7 0.298 1.062 -10.497 1.00 1.05 C ATOM 0 H THR A 7 1.523 0.647 -7.273 1.00 0.41 H new ATOM 0 HA THR A 7 0.502 -1.282 -9.263 1.00 0.61 H new ATOM 0 HB THR A 7 2.108 -0.077 -10.805 1.00 0.89 H new ATOM 0 HG1 THR A 7 2.978 1.830 -10.204 1.00 0.98 H new ATOM 0 HG21 THR A 7 0.531 1.804 -11.261 1.00 1.05 H new ATOM 0 HG22 THR A 7 -0.340 0.288 -10.924 1.00 1.05 H new ATOM 0 HG23 THR A 7 -0.222 1.545 -9.670 1.00 1.05 H new ATOM 104 N GLU A 8 3.464 -1.114 -7.806 1.00 0.52 N ATOM 105 CA GLU A 8 4.623 -1.935 -7.446 1.00 0.44 C ATOM 106 C GLU A 8 4.543 -2.381 -5.979 1.00 0.38 C ATOM 107 O GLU A 8 3.802 -1.786 -5.192 1.00 0.42 O ATOM 108 CB GLU A 8 5.929 -1.181 -7.727 1.00 0.61 C ATOM 109 CG GLU A 8 6.049 0.143 -6.953 1.00 0.93 C ATOM 110 CD GLU A 8 7.498 0.588 -6.751 1.00 1.72 C ATOM 111 OE1 GLU A 8 8.365 -0.303 -6.633 1.00 2.74 O ATOM 112 OE2 GLU A 8 7.713 1.817 -6.696 1.00 2.37 O ATOM 0 H GLU A 8 3.461 -0.194 -7.367 1.00 0.52 H new ATOM 0 HA GLU A 8 4.613 -2.831 -8.066 1.00 0.44 H new ATOM 0 HB2 GLU A 8 6.772 -1.822 -7.469 1.00 0.61 H new ATOM 0 HB3 GLU A 8 5.999 -0.976 -8.795 1.00 0.61 H new ATOM 0 HG2 GLU A 8 5.507 0.922 -7.490 1.00 0.93 H new ATOM 0 HG3 GLU A 8 5.569 0.034 -5.980 1.00 0.93 H new ATOM 119 N SER A 9 5.295 -3.428 -5.616 1.00 0.39 N ATOM 120 CA SER A 9 5.291 -3.984 -4.270 1.00 0.34 C ATOM 121 C SER A 9 6.183 -3.178 -3.336 1.00 0.32 C ATOM 122 O SER A 9 7.210 -2.643 -3.738 1.00 0.42 O ATOM 123 CB SER A 9 5.768 -5.439 -4.283 1.00 0.37 C ATOM 124 OG SER A 9 4.687 -6.289 -4.608 1.00 0.42 O ATOM 0 H SER A 9 5.925 -3.911 -6.257 1.00 0.39 H new ATOM 0 HA SER A 9 4.265 -3.940 -3.906 1.00 0.34 H new ATOM 0 HB2 SER A 9 6.572 -5.562 -5.009 1.00 0.37 H new ATOM 0 HB3 SER A 9 6.175 -5.708 -3.308 1.00 0.37 H new ATOM 0 HG SER A 9 5.022 -7.195 -4.774 1.00 0.42 H new ATOM 130 N GLY A 10 5.799 -3.133 -2.063 1.00 0.29 N ATOM 131 CA GLY A 10 6.547 -2.434 -1.029 1.00 0.31 C ATOM 132 C GLY A 10 6.276 -0.928 -1.039 1.00 0.35 C ATOM 133 O GLY A 10 6.848 -0.177 -0.245 1.00 0.42 O ATOM 0 H GLY A 10 4.952 -3.586 -1.720 1.00 0.29 H new ATOM 0 HA2 GLY A 10 6.284 -2.843 -0.053 1.00 0.31 H new ATOM 0 HA3 GLY A 10 7.613 -2.611 -1.172 1.00 0.31 H new ATOM 137 N GLN A 11 5.366 -0.495 -1.910 1.00 0.61 N ATOM 138 CA GLN A 11 4.856 0.858 -1.937 1.00 0.55 C ATOM 139 C GLN A 11 3.746 0.950 -0.880 1.00 0.46 C ATOM 140 O GLN A 11 3.329 -0.070 -0.328 1.00 0.66 O ATOM 141 CB GLN A 11 4.360 1.145 -3.363 1.00 0.58 C ATOM 142 CG GLN A 11 4.927 2.433 -3.977 1.00 0.78 C ATOM 143 CD GLN A 11 4.537 2.634 -5.444 1.00 0.96 C ATOM 144 OE1 GLN A 11 5.202 3.327 -6.199 1.00 2.41 O ATOM 145 NE2 GLN A 11 3.412 2.087 -5.884 1.00 1.28 N ATOM 0 H GLN A 11 4.960 -1.094 -2.628 1.00 0.61 H new ATOM 0 HA GLN A 11 5.610 1.608 -1.697 1.00 0.55 H new ATOM 0 HB2 GLN A 11 4.623 0.303 -4.004 1.00 0.58 H new ATOM 0 HB3 GLN A 11 3.272 1.209 -3.352 1.00 0.58 H new ATOM 0 HG2 GLN A 11 4.578 3.287 -3.396 1.00 0.78 H new ATOM 0 HG3 GLN A 11 6.014 2.416 -3.897 1.00 0.78 H new ATOM 0 HE21 GLN A 11 2.850 1.507 -5.262 1.00 1.28 H new ATOM 0 HE22 GLN A 11 3.109 2.246 -6.845 1.00 1.28 H new ATOM 154 N ASN A 12 3.258 2.151 -0.575 1.00 0.44 N ATOM 155 CA ASN A 12 2.174 2.360 0.377 1.00 0.43 C ATOM 156 C ASN A 12 1.420 3.650 0.034 1.00 0.30 C ATOM 157 O ASN A 12 1.647 4.246 -1.021 1.00 0.32 O ATOM 158 CB ASN A 12 2.700 2.287 1.829 1.00 0.52 C ATOM 159 CG ASN A 12 3.498 3.494 2.310 1.00 0.46 C ATOM 160 OD1 ASN A 12 3.725 4.450 1.579 1.00 0.60 O ATOM 161 ND2 ASN A 12 3.960 3.441 3.554 1.00 0.72 N ATOM 0 H ASN A 12 3.610 3.015 -0.988 1.00 0.44 H new ATOM 0 HA ASN A 12 1.442 1.556 0.300 1.00 0.43 H new ATOM 0 HB2 ASN A 12 1.849 2.149 2.496 1.00 0.52 H new ATOM 0 HB3 ASN A 12 3.327 1.400 1.924 1.00 0.52 H new ATOM 0 HD21 ASN A 12 4.520 4.210 3.923 1.00 0.72 H new ATOM 0 HD22 ASN A 12 3.755 2.632 4.140 1.00 0.72 H new ATOM 168 N LEU A 13 0.508 4.053 0.921 1.00 0.30 N ATOM 169 CA LEU A 13 -0.308 5.254 0.814 1.00 0.35 C ATOM 170 C LEU A 13 -1.166 5.214 -0.458 1.00 0.36 C ATOM 171 O LEU A 13 -1.151 6.127 -1.281 1.00 0.46 O ATOM 172 CB LEU A 13 0.584 6.501 0.963 1.00 0.49 C ATOM 173 CG LEU A 13 -0.126 7.676 1.655 1.00 0.62 C ATOM 174 CD1 LEU A 13 -0.340 7.410 3.154 1.00 1.69 C ATOM 175 CD2 LEU A 13 0.742 8.931 1.516 1.00 2.21 C ATOM 0 H LEU A 13 0.313 3.523 1.771 1.00 0.30 H new ATOM 0 HA LEU A 13 -1.028 5.305 1.631 1.00 0.35 H new ATOM 0 HB2 LEU A 13 1.474 6.236 1.533 1.00 0.49 H new ATOM 0 HB3 LEU A 13 0.920 6.819 -0.024 1.00 0.49 H new ATOM 0 HG LEU A 13 -1.099 7.805 1.180 1.00 0.62 H new ATOM 0 HD11 LEU A 13 -0.844 8.264 3.607 1.00 1.69 H new ATOM 0 HD12 LEU A 13 -0.952 6.517 3.281 1.00 1.69 H new ATOM 0 HD13 LEU A 13 0.625 7.260 3.638 1.00 1.69 H new ATOM 0 HD21 LEU A 13 0.248 9.771 2.004 1.00 2.21 H new ATOM 0 HD22 LEU A 13 1.710 8.758 1.986 1.00 2.21 H new ATOM 0 HD23 LEU A 13 0.886 9.158 0.460 1.00 2.21 H new ATOM 187 N CYS A 14 -1.918 4.120 -0.602 1.00 0.40 N ATOM 188 CA CYS A 14 -2.696 3.748 -1.776 1.00 0.41 C ATOM 189 C CYS A 14 -3.629 2.618 -1.354 1.00 0.38 C ATOM 190 O CYS A 14 -3.389 1.983 -0.327 1.00 0.42 O ATOM 191 CB CYS A 14 -1.753 3.234 -2.862 1.00 0.44 C ATOM 192 SG CYS A 14 -0.843 1.782 -2.289 1.00 1.03 S ATOM 0 H CYS A 14 -2.002 3.432 0.146 1.00 0.40 H new ATOM 0 HA CYS A 14 -3.256 4.600 -2.161 1.00 0.41 H new ATOM 0 HB2 CYS A 14 -2.324 2.981 -3.756 1.00 0.44 H new ATOM 0 HB3 CYS A 14 -1.052 4.020 -3.143 1.00 0.44 H new ATOM 197 N LEU A 15 -4.688 2.381 -2.123 1.00 0.29 N ATOM 198 CA LEU A 15 -5.681 1.349 -1.831 1.00 0.28 C ATOM 199 C LEU A 15 -5.066 -0.026 -2.049 1.00 0.37 C ATOM 200 O LEU A 15 -4.243 -0.182 -2.954 1.00 0.66 O ATOM 201 CB LEU A 15 -6.938 1.572 -2.688 1.00 0.25 C ATOM 202 CG LEU A 15 -7.517 2.987 -2.513 1.00 0.29 C ATOM 203 CD1 LEU A 15 -8.739 3.195 -3.403 1.00 0.30 C ATOM 204 CD2 LEU A 15 -7.958 3.243 -1.074 1.00 0.41 C ATOM 0 H LEU A 15 -4.884 2.905 -2.976 1.00 0.29 H new ATOM 0 HA LEU A 15 -5.989 1.410 -0.787 1.00 0.28 H new ATOM 0 HB2 LEU A 15 -6.694 1.408 -3.738 1.00 0.25 H new ATOM 0 HB3 LEU A 15 -7.695 0.836 -2.418 1.00 0.25 H new ATOM 0 HG LEU A 15 -6.718 3.676 -2.788 1.00 0.29 H new ATOM 0 HD11 LEU A 15 -9.127 4.203 -3.258 1.00 0.30 H new ATOM 0 HD12 LEU A 15 -8.456 3.061 -4.447 1.00 0.30 H new ATOM 0 HD13 LEU A 15 -9.508 2.469 -3.140 1.00 0.30 H new ATOM 0 HD21 LEU A 15 -8.361 4.252 -0.991 1.00 0.41 H new ATOM 0 HD22 LEU A 15 -8.726 2.522 -0.795 1.00 0.41 H new ATOM 0 HD23 LEU A 15 -7.102 3.138 -0.407 1.00 0.41 H new ATOM 216 N CYS A 16 -5.395 -1.000 -1.184 1.00 0.46 N ATOM 217 CA CYS A 16 -4.685 -2.274 -1.275 1.00 0.46 C ATOM 218 C CYS A 16 -5.665 -3.396 -1.007 1.00 0.55 C ATOM 219 O CYS A 16 -5.998 -4.186 -1.889 1.00 0.69 O ATOM 220 CB CYS A 16 -3.505 -2.260 -0.296 1.00 0.38 C ATOM 221 SG CYS A 16 -2.367 -3.669 -0.392 1.00 0.43 S ATOM 0 H CYS A 16 -6.106 -0.935 -0.456 1.00 0.46 H new ATOM 0 HA CYS A 16 -4.272 -2.433 -2.271 1.00 0.46 H new ATOM 0 HB2 CYS A 16 -2.934 -1.347 -0.461 1.00 0.38 H new ATOM 0 HB3 CYS A 16 -3.902 -2.209 0.718 1.00 0.38 H new ATOM 226 N GLU A 17 -6.183 -3.409 0.214 1.00 0.55 N ATOM 227 CA GLU A 17 -7.246 -4.317 0.589 1.00 0.70 C ATOM 228 C GLU A 17 -8.571 -3.593 0.367 1.00 0.64 C ATOM 229 O GLU A 17 -9.056 -2.851 1.223 1.00 0.67 O ATOM 230 CB GLU A 17 -6.995 -4.831 2.007 1.00 0.83 C ATOM 231 CG GLU A 17 -5.973 -5.978 1.888 1.00 1.09 C ATOM 232 CD GLU A 17 -5.201 -6.254 3.166 1.00 2.14 C ATOM 233 OE1 GLU A 17 -5.686 -5.837 4.239 1.00 3.26 O ATOM 234 OE2 GLU A 17 -4.119 -6.865 3.027 1.00 3.13 O ATOM 0 H GLU A 17 -5.876 -2.791 0.966 1.00 0.55 H new ATOM 0 HA GLU A 17 -7.282 -5.217 -0.025 1.00 0.70 H new ATOM 0 HB2 GLU A 17 -6.611 -4.035 2.645 1.00 0.83 H new ATOM 0 HB3 GLU A 17 -7.921 -5.184 2.460 1.00 0.83 H new ATOM 0 HG2 GLU A 17 -6.495 -6.886 1.588 1.00 1.09 H new ATOM 0 HG3 GLU A 17 -5.266 -5.740 1.093 1.00 1.09 H new ATOM 241 N GLY A 18 -9.125 -3.771 -0.834 1.00 0.58 N ATOM 242 CA GLY A 18 -10.331 -3.081 -1.253 1.00 0.51 C ATOM 243 C GLY A 18 -10.110 -1.574 -1.160 1.00 0.48 C ATOM 244 O GLY A 18 -9.089 -1.073 -1.620 1.00 0.51 O ATOM 0 H GLY A 18 -8.743 -4.401 -1.540 1.00 0.58 H new ATOM 0 HA2 GLY A 18 -10.586 -3.360 -2.275 1.00 0.51 H new ATOM 0 HA3 GLY A 18 -11.170 -3.376 -0.623 1.00 0.51 H new ATOM 248 N SER A 19 -11.040 -0.860 -0.524 1.00 0.50 N ATOM 249 CA SER A 19 -10.976 0.592 -0.409 1.00 0.46 C ATOM 250 C SER A 19 -10.157 1.034 0.815 1.00 0.45 C ATOM 251 O SER A 19 -10.201 2.201 1.199 1.00 0.53 O ATOM 252 CB SER A 19 -12.401 1.148 -0.345 1.00 0.51 C ATOM 253 OG SER A 19 -12.451 2.483 -0.806 1.00 0.61 O ATOM 0 H SER A 19 -11.857 -1.275 -0.076 1.00 0.50 H new ATOM 0 HA SER A 19 -10.465 0.991 -1.286 1.00 0.46 H new ATOM 0 HB2 SER A 19 -13.064 0.527 -0.948 1.00 0.51 H new ATOM 0 HB3 SER A 19 -12.767 1.101 0.681 1.00 0.51 H new ATOM 0 HG SER A 19 -11.768 3.014 -0.345 1.00 0.61 H new ATOM 259 N ASN A 20 -9.419 0.123 1.458 1.00 0.47 N ATOM 260 CA ASN A 20 -8.570 0.482 2.585 1.00 0.49 C ATOM 261 C ASN A 20 -7.204 0.926 2.070 1.00 0.36 C ATOM 262 O ASN A 20 -6.537 0.193 1.336 1.00 0.33 O ATOM 263 CB ASN A 20 -8.431 -0.668 3.579 1.00 0.65 C ATOM 264 CG ASN A 20 -9.780 -1.104 4.140 1.00 0.90 C ATOM 265 OD1 ASN A 20 -10.259 -0.543 5.120 1.00 1.90 O ATOM 266 ND2 ASN A 20 -10.414 -2.096 3.524 1.00 1.16 N ATOM 0 H ASN A 20 -9.397 -0.867 1.213 1.00 0.47 H new ATOM 0 HA ASN A 20 -9.039 1.307 3.121 1.00 0.49 H new ATOM 0 HB2 ASN A 20 -7.951 -1.515 3.089 1.00 0.65 H new ATOM 0 HB3 ASN A 20 -7.779 -0.363 4.398 1.00 0.65 H new ATOM 0 HD21 ASN A 20 -11.323 -2.409 3.864 1.00 1.16 H new ATOM 0 HD22 ASN A 20 -9.992 -2.544 2.711 1.00 1.16 H new ATOM 273 N VAL A 21 -6.802 2.134 2.473 1.00 0.38 N ATOM 274 CA VAL A 21 -5.508 2.715 2.155 1.00 0.35 C ATOM 275 C VAL A 21 -4.451 2.038 3.033 1.00 0.34 C ATOM 276 O VAL A 21 -4.540 2.081 4.260 1.00 0.50 O ATOM 277 CB VAL A 21 -5.517 4.242 2.401 1.00 0.50 C ATOM 278 CG1 VAL A 21 -4.133 4.870 2.183 1.00 1.86 C ATOM 279 CG2 VAL A 21 -6.507 4.982 1.495 1.00 1.95 C ATOM 0 H VAL A 21 -7.386 2.745 3.043 1.00 0.38 H new ATOM 0 HA VAL A 21 -5.280 2.554 1.101 1.00 0.35 H new ATOM 0 HB VAL A 21 -5.822 4.353 3.442 1.00 0.50 H new ATOM 0 HG11 VAL A 21 -4.187 5.943 2.367 1.00 1.86 H new ATOM 0 HG12 VAL A 21 -3.417 4.420 2.870 1.00 1.86 H new ATOM 0 HG13 VAL A 21 -3.811 4.694 1.157 1.00 1.86 H new ATOM 0 HG21 VAL A 21 -6.470 6.050 1.712 1.00 1.95 H new ATOM 0 HG22 VAL A 21 -6.241 4.814 0.451 1.00 1.95 H new ATOM 0 HG23 VAL A 21 -7.515 4.609 1.677 1.00 1.95 H new ATOM 289 N CYS A 22 -3.431 1.445 2.414 1.00 0.25 N ATOM 290 CA CYS A 22 -2.307 0.857 3.122 1.00 0.25 C ATOM 291 C CYS A 22 -1.385 1.979 3.605 1.00 0.41 C ATOM 292 O CYS A 22 -0.484 2.389 2.881 1.00 0.57 O ATOM 293 CB CYS A 22 -1.597 -0.132 2.189 1.00 0.28 C ATOM 294 SG CYS A 22 -0.482 -1.281 3.020 1.00 0.35 S ATOM 0 H CYS A 22 -3.366 1.361 1.400 1.00 0.25 H new ATOM 0 HA CYS A 22 -2.635 0.302 4.001 1.00 0.25 H new ATOM 0 HB2 CYS A 22 -2.350 -0.705 1.647 1.00 0.28 H new ATOM 0 HB3 CYS A 22 -1.030 0.431 1.447 1.00 0.28 H new ATOM 299 N GLY A 23 -1.670 2.553 4.777 1.00 0.56 N ATOM 300 CA GLY A 23 -1.010 3.760 5.271 1.00 0.84 C ATOM 301 C GLY A 23 0.473 3.591 5.634 1.00 0.72 C ATOM 302 O GLY A 23 1.067 2.531 5.443 1.00 0.70 O ATOM 0 H GLY A 23 -2.375 2.186 5.416 1.00 0.56 H new ATOM 0 HA2 GLY A 23 -1.096 4.538 4.513 1.00 0.84 H new ATOM 0 HA3 GLY A 23 -1.546 4.113 6.152 1.00 0.84 H new ATOM 306 N GLN A 24 1.079 4.656 6.179 1.00 0.70 N ATOM 307 CA GLN A 24 2.362 4.562 6.849 1.00 0.56 C ATOM 308 C GLN A 24 2.274 3.552 7.995 1.00 0.36 C ATOM 309 O GLN A 24 1.218 3.399 8.606 1.00 0.46 O ATOM 310 CB GLN A 24 2.836 5.926 7.374 1.00 0.73 C ATOM 311 CG GLN A 24 3.831 6.615 6.426 1.00 1.94 C ATOM 312 CD GLN A 24 4.958 7.279 7.217 1.00 2.93 C ATOM 313 OE1 GLN A 24 4.961 8.490 7.422 1.00 3.27 O ATOM 314 NE2 GLN A 24 5.917 6.484 7.676 1.00 4.36 N ATOM 0 H GLN A 24 0.687 5.597 6.162 1.00 0.70 H new ATOM 0 HA GLN A 24 3.097 4.223 6.119 1.00 0.56 H new ATOM 0 HB2 GLN A 24 1.972 6.574 7.520 1.00 0.73 H new ATOM 0 HB3 GLN A 24 3.303 5.792 8.350 1.00 0.73 H new ATOM 0 HG2 GLN A 24 4.248 5.884 5.734 1.00 1.94 H new ATOM 0 HG3 GLN A 24 3.312 7.362 5.826 1.00 1.94 H new ATOM 0 HE21 GLN A 24 5.883 5.482 7.487 1.00 4.36 H new ATOM 0 HE22 GLN A 24 6.688 6.875 8.218 1.00 4.36 H new ATOM 323 N GLY A 25 3.388 2.875 8.282 1.00 0.52 N ATOM 324 CA GLY A 25 3.411 1.745 9.203 1.00 0.72 C ATOM 325 C GLY A 25 2.980 0.443 8.506 1.00 0.68 C ATOM 326 O GLY A 25 2.875 -0.601 9.155 1.00 1.11 O ATOM 0 H GLY A 25 4.299 3.098 7.880 1.00 0.52 H new ATOM 0 HA2 GLY A 25 4.415 1.626 9.610 1.00 0.72 H new ATOM 0 HA3 GLY A 25 2.748 1.946 10.044 1.00 0.72 H new ATOM 330 N ASN A 26 2.730 0.477 7.186 1.00 0.34 N ATOM 331 CA ASN A 26 2.281 -0.665 6.411 1.00 0.30 C ATOM 332 C ASN A 26 3.036 -0.710 5.079 1.00 0.36 C ATOM 333 O ASN A 26 3.789 0.211 4.747 1.00 0.72 O ATOM 334 CB ASN A 26 0.768 -0.600 6.148 1.00 0.43 C ATOM 335 CG ASN A 26 -0.099 -0.248 7.351 1.00 0.69 C ATOM 336 OD1 ASN A 26 -0.217 0.911 7.730 1.00 1.70 O ATOM 337 ND2 ASN A 26 -0.775 -1.230 7.943 1.00 1.14 N ATOM 0 H ASN A 26 2.840 1.323 6.627 1.00 0.34 H new ATOM 0 HA ASN A 26 2.487 -1.569 6.984 1.00 0.30 H new ATOM 0 HB2 ASN A 26 0.586 0.136 5.365 1.00 0.43 H new ATOM 0 HB3 ASN A 26 0.444 -1.566 5.760 1.00 0.43 H new ATOM 0 HD21 ASN A 26 -1.400 -1.022 8.722 1.00 1.14 H new ATOM 0 HD22 ASN A 26 -0.668 -2.191 7.618 1.00 1.14 H new ATOM 344 N LYS A 27 2.813 -1.774 4.301 1.00 0.29 N ATOM 345 CA LYS A 27 3.410 -1.989 2.991 1.00 0.46 C ATOM 346 C LYS A 27 2.449 -2.769 2.105 1.00 0.26 C ATOM 347 O LYS A 27 1.941 -3.792 2.567 1.00 0.26 O ATOM 348 CB LYS A 27 4.701 -2.807 3.149 1.00 0.95 C ATOM 349 CG LYS A 27 5.872 -1.960 2.693 1.00 1.21 C ATOM 350 CD LYS A 27 7.191 -2.734 2.577 1.00 1.53 C ATOM 351 CE LYS A 27 7.635 -3.372 3.903 1.00 1.54 C ATOM 352 NZ LYS A 27 8.994 -2.943 4.278 1.00 2.68 N ATOM 0 H LYS A 27 2.190 -2.531 4.581 1.00 0.29 H new ATOM 0 HA LYS A 27 3.627 -1.022 2.537 1.00 0.46 H new ATOM 0 HB2 LYS A 27 4.834 -3.107 4.189 1.00 0.95 H new ATOM 0 HB3 LYS A 27 4.644 -3.721 2.559 1.00 0.95 H new ATOM 0 HG2 LYS A 27 5.634 -1.520 1.725 1.00 1.21 H new ATOM 0 HG3 LYS A 27 6.006 -1.136 3.394 1.00 1.21 H new ATOM 0 HD2 LYS A 27 7.082 -3.514 1.824 1.00 1.53 H new ATOM 0 HD3 LYS A 27 7.972 -2.059 2.226 1.00 1.53 H new ATOM 0 HE2 LYS A 27 6.935 -3.099 4.692 1.00 1.54 H new ATOM 0 HE3 LYS A 27 7.606 -4.458 3.814 1.00 1.54 H new ATOM 0 HZ1 LYS A 27 9.323 -3.503 5.090 1.00 2.68 H new ATOM 0 HZ2 LYS A 27 9.638 -3.087 3.474 1.00 2.68 H new ATOM 0 HZ3 LYS A 27 8.981 -1.935 4.535 1.00 2.68 H new ATOM 366 N CYS A 28 2.237 -2.345 0.855 1.00 0.33 N ATOM 367 CA CYS A 28 1.339 -3.050 -0.053 1.00 0.32 C ATOM 368 C CYS A 28 2.173 -3.857 -1.032 1.00 0.41 C ATOM 369 O CYS A 28 3.020 -3.306 -1.738 1.00 0.57 O ATOM 370 CB CYS A 28 0.389 -2.093 -0.771 1.00 0.45 C ATOM 371 SG CYS A 28 -0.865 -2.977 -1.746 1.00 0.53 S ATOM 0 H CYS A 28 2.677 -1.517 0.453 1.00 0.33 H new ATOM 0 HA CYS A 28 0.705 -3.725 0.522 1.00 0.32 H new ATOM 0 HB2 CYS A 28 -0.105 -1.456 -0.038 1.00 0.45 H new ATOM 0 HB3 CYS A 28 0.962 -1.438 -1.427 1.00 0.45 H new ATOM 376 N ILE A 29 2.017 -5.179 -1.012 1.00 0.39 N ATOM 377 CA ILE A 29 2.694 -6.099 -1.914 1.00 0.44 C ATOM 378 C ILE A 29 1.664 -6.485 -2.981 1.00 0.39 C ATOM 379 O ILE A 29 0.587 -6.984 -2.643 1.00 0.44 O ATOM 380 CB ILE A 29 3.245 -7.301 -1.121 1.00 0.56 C ATOM 381 CG1 ILE A 29 4.379 -6.902 -0.158 1.00 0.76 C ATOM 382 CG2 ILE A 29 3.834 -8.364 -2.058 1.00 0.66 C ATOM 383 CD1 ILE A 29 3.963 -6.053 1.044 1.00 1.45 C ATOM 0 H ILE A 29 1.400 -5.649 -0.350 1.00 0.39 H new ATOM 0 HA ILE A 29 3.562 -5.655 -2.401 1.00 0.44 H new ATOM 0 HB ILE A 29 2.393 -7.688 -0.562 1.00 0.56 H new ATOM 0 HG12 ILE A 29 4.854 -7.811 0.210 1.00 0.76 H new ATOM 0 HG13 ILE A 29 5.134 -6.354 -0.722 1.00 0.76 H new ATOM 0 HG21 ILE A 29 4.214 -9.198 -1.468 1.00 0.66 H new ATOM 0 HG22 ILE A 29 3.059 -8.722 -2.735 1.00 0.66 H new ATOM 0 HG23 ILE A 29 4.648 -7.928 -2.637 1.00 0.66 H new ATOM 0 HD11 ILE A 29 4.839 -5.831 1.653 1.00 1.45 H new ATOM 0 HD12 ILE A 29 3.518 -5.121 0.695 1.00 1.45 H new ATOM 0 HD13 ILE A 29 3.235 -6.601 1.642 1.00 1.45 H new ATOM 395 N LEU A 30 1.991 -6.233 -4.254 1.00 0.39 N ATOM 396 CA LEU A 30 1.198 -6.688 -5.387 1.00 0.41 C ATOM 397 C LEU A 30 1.263 -8.214 -5.480 1.00 0.48 C ATOM 398 O LEU A 30 2.289 -8.818 -5.165 1.00 1.24 O ATOM 399 CB LEU A 30 1.686 -6.040 -6.699 1.00 0.59 C ATOM 400 CG LEU A 30 0.802 -4.902 -7.238 1.00 0.86 C ATOM 401 CD1 LEU A 30 -0.630 -5.357 -7.549 1.00 2.39 C ATOM 402 CD2 LEU A 30 0.814 -3.672 -6.324 1.00 1.63 C ATOM 0 H LEU A 30 2.821 -5.703 -4.522 1.00 0.39 H new ATOM 0 HA LEU A 30 0.162 -6.385 -5.234 1.00 0.41 H new ATOM 0 HB2 LEU A 30 2.693 -5.653 -6.541 1.00 0.59 H new ATOM 0 HB3 LEU A 30 1.759 -6.814 -7.463 1.00 0.59 H new ATOM 0 HG LEU A 30 1.249 -4.604 -8.186 1.00 0.86 H new ATOM 0 HD11 LEU A 30 -1.207 -4.512 -7.926 1.00 2.39 H new ATOM 0 HD12 LEU A 30 -0.606 -6.145 -8.302 1.00 2.39 H new ATOM 0 HD13 LEU A 30 -1.096 -5.738 -6.640 1.00 2.39 H new ATOM 0 HD21 LEU A 30 0.175 -2.897 -6.748 1.00 1.63 H new ATOM 0 HD22 LEU A 30 0.443 -3.948 -5.337 1.00 1.63 H new ATOM 0 HD23 LEU A 30 1.833 -3.294 -6.236 1.00 1.63 H new ATOM 414 N GLY A 31 0.163 -8.822 -5.931 1.00 0.94 N ATOM 415 CA GLY A 31 0.068 -10.258 -6.145 1.00 1.09 C ATOM 416 C GLY A 31 1.021 -10.735 -7.243 1.00 1.98 C ATOM 417 O GLY A 31 1.586 -9.919 -7.974 1.00 2.67 O ATOM 0 H GLY A 31 -0.695 -8.319 -6.159 1.00 0.94 H new ATOM 0 HA2 GLY A 31 0.295 -10.780 -5.215 1.00 1.09 H new ATOM 0 HA3 GLY A 31 -0.956 -10.518 -6.414 1.00 1.09 H new ATOM 421 N SER A 32 1.186 -12.054 -7.386 1.00 2.22 N ATOM 422 CA SER A 32 2.155 -12.624 -8.309 1.00 3.04 C ATOM 423 C SER A 32 1.564 -13.880 -8.942 1.00 3.20 C ATOM 424 O SER A 32 1.695 -14.967 -8.384 1.00 3.31 O ATOM 425 CB SER A 32 3.459 -12.921 -7.564 1.00 3.50 C ATOM 426 OG SER A 32 3.199 -13.679 -6.399 1.00 3.69 O ATOM 0 H SER A 32 0.651 -12.748 -6.865 1.00 2.22 H new ATOM 0 HA SER A 32 2.383 -11.917 -9.107 1.00 3.04 H new ATOM 0 HB2 SER A 32 4.142 -13.466 -8.216 1.00 3.50 H new ATOM 0 HB3 SER A 32 3.953 -11.987 -7.295 1.00 3.50 H new ATOM 0 HG SER A 32 2.624 -14.440 -6.625 1.00 3.69 H new ATOM 432 N ASP A 33 0.945 -13.677 -10.108 1.00 3.48 N ATOM 433 CA ASP A 33 0.369 -14.658 -11.027 1.00 3.99 C ATOM 434 C ASP A 33 -1.130 -14.804 -10.760 1.00 3.86 C ATOM 435 O ASP A 33 -1.594 -15.776 -10.171 1.00 3.86 O ATOM 436 CB ASP A 33 1.125 -15.997 -11.051 1.00 4.66 C ATOM 437 CG ASP A 33 0.713 -16.874 -12.231 1.00 6.21 C ATOM 438 OD1 ASP A 33 -0.099 -16.396 -13.056 1.00 7.33 O ATOM 439 OD2 ASP A 33 1.249 -18.001 -12.308 1.00 6.84 O ATOM 0 H ASP A 33 0.824 -12.729 -10.465 1.00 3.48 H new ATOM 0 HA ASP A 33 0.491 -14.278 -12.041 1.00 3.99 H new ATOM 0 HB2 ASP A 33 2.197 -15.806 -11.100 1.00 4.66 H new ATOM 0 HB3 ASP A 33 0.939 -16.533 -10.120 1.00 4.66 H new ATOM 444 N GLY A 34 -1.890 -13.782 -11.171 1.00 4.09 N ATOM 445 CA GLY A 34 -3.341 -13.757 -11.049 1.00 4.45 C ATOM 446 C GLY A 34 -3.798 -13.754 -9.589 1.00 3.80 C ATOM 447 O GLY A 34 -4.556 -14.625 -9.174 1.00 3.05 O ATOM 0 H GLY A 34 -1.504 -12.942 -11.602 1.00 4.09 H new ATOM 0 HA2 GLY A 34 -3.731 -12.872 -11.552 1.00 4.45 H new ATOM 0 HA3 GLY A 34 -3.762 -14.624 -11.558 1.00 4.45 H new ATOM 451 N GLU A 35 -3.365 -12.742 -8.829 1.00 4.23 N ATOM 452 CA GLU A 35 -3.644 -12.601 -7.405 1.00 3.54 C ATOM 453 C GLU A 35 -4.091 -11.177 -7.078 1.00 3.01 C ATOM 454 O GLU A 35 -4.032 -10.281 -7.919 1.00 3.32 O ATOM 455 CB GLU A 35 -2.382 -12.950 -6.612 1.00 3.57 C ATOM 456 CG GLU A 35 -2.496 -14.268 -5.850 1.00 3.68 C ATOM 457 CD GLU A 35 -1.202 -14.527 -5.085 1.00 3.27 C ATOM 458 OE1 GLU A 35 -0.180 -13.918 -5.490 1.00 4.44 O ATOM 459 OE2 GLU A 35 -1.277 -15.298 -4.101 1.00 2.88 O ATOM 0 H GLU A 35 -2.797 -11.981 -9.202 1.00 4.23 H new ATOM 0 HA GLU A 35 -4.452 -13.280 -7.132 1.00 3.54 H new ATOM 0 HB2 GLU A 35 -1.535 -13.005 -7.296 1.00 3.57 H new ATOM 0 HB3 GLU A 35 -2.170 -12.147 -5.906 1.00 3.57 H new ATOM 0 HG2 GLU A 35 -3.338 -14.229 -5.159 1.00 3.68 H new ATOM 0 HG3 GLU A 35 -2.691 -15.086 -6.544 1.00 3.68 H new ATOM 466 N LYS A 36 -4.549 -10.990 -5.838 1.00 2.28 N ATOM 467 CA LYS A 36 -5.013 -9.722 -5.302 1.00 1.80 C ATOM 468 C LYS A 36 -3.881 -9.031 -4.531 1.00 1.40 C ATOM 469 O LYS A 36 -2.818 -9.608 -4.316 1.00 1.58 O ATOM 470 CB LYS A 36 -6.245 -9.979 -4.416 1.00 1.45 C ATOM 471 CG LYS A 36 -7.394 -10.695 -5.153 1.00 1.93 C ATOM 472 CD LYS A 36 -8.056 -9.864 -6.270 1.00 3.29 C ATOM 473 CE LYS A 36 -8.872 -8.661 -5.768 1.00 4.60 C ATOM 474 NZ LYS A 36 -10.048 -9.069 -4.971 1.00 4.76 N ATOM 0 H LYS A 36 -4.606 -11.750 -5.160 1.00 2.28 H new ATOM 0 HA LYS A 36 -5.305 -9.051 -6.110 1.00 1.80 H new ATOM 0 HB2 LYS A 36 -5.946 -10.579 -3.557 1.00 1.45 H new ATOM 0 HB3 LYS A 36 -6.609 -9.027 -4.029 1.00 1.45 H new ATOM 0 HG2 LYS A 36 -7.011 -11.620 -5.585 1.00 1.93 H new ATOM 0 HG3 LYS A 36 -8.156 -10.975 -4.426 1.00 1.93 H new ATOM 0 HD2 LYS A 36 -7.281 -9.505 -6.947 1.00 3.29 H new ATOM 0 HD3 LYS A 36 -8.710 -10.514 -6.851 1.00 3.29 H new ATOM 0 HE2 LYS A 36 -8.232 -8.019 -5.163 1.00 4.60 H new ATOM 0 HE3 LYS A 36 -9.203 -8.069 -6.621 1.00 4.60 H new ATOM 0 HZ1 LYS A 36 -10.611 -8.229 -4.728 1.00 4.76 H new ATOM 0 HZ2 LYS A 36 -10.631 -9.728 -5.525 1.00 4.76 H new ATOM 0 HZ3 LYS A 36 -9.730 -9.537 -4.098 1.00 4.76 H new ATOM 488 N ASN A 37 -4.120 -7.781 -4.128 1.00 1.09 N ATOM 489 CA ASN A 37 -3.154 -6.951 -3.416 1.00 0.73 C ATOM 490 C ASN A 37 -3.125 -7.333 -1.930 1.00 0.62 C ATOM 491 O ASN A 37 -4.139 -7.807 -1.418 1.00 0.67 O ATOM 492 CB ASN A 37 -3.560 -5.474 -3.593 1.00 0.83 C ATOM 493 CG ASN A 37 -2.435 -4.595 -4.111 1.00 1.56 C ATOM 494 OD1 ASN A 37 -1.269 -4.930 -3.967 1.00 3.00 O ATOM 495 ND2 ASN A 37 -2.762 -3.459 -4.721 1.00 1.35 N ATOM 0 H ASN A 37 -5.010 -7.311 -4.292 1.00 1.09 H new ATOM 0 HA ASN A 37 -2.153 -7.106 -3.820 1.00 0.73 H new ATOM 0 HB2 ASN A 37 -4.402 -5.417 -4.283 1.00 0.83 H new ATOM 0 HB3 ASN A 37 -3.905 -5.083 -2.636 1.00 0.83 H new ATOM 0 HD21 ASN A 37 -2.032 -2.845 -5.081 1.00 1.35 H new ATOM 0 HD22 ASN A 37 -3.743 -3.202 -4.829 1.00 1.35 H new ATOM 502 N GLN A 38 -1.990 -7.147 -1.241 1.00 0.58 N ATOM 503 CA GLN A 38 -1.822 -7.550 0.160 1.00 0.55 C ATOM 504 C GLN A 38 -1.163 -6.428 0.971 1.00 0.39 C ATOM 505 O GLN A 38 -0.046 -6.042 0.639 1.00 0.50 O ATOM 506 CB GLN A 38 -0.937 -8.805 0.218 1.00 0.84 C ATOM 507 CG GLN A 38 -1.341 -9.872 -0.808 1.00 1.49 C ATOM 508 CD GLN A 38 -0.536 -11.149 -0.609 1.00 2.00 C ATOM 509 OE1 GLN A 38 0.355 -11.461 -1.390 1.00 2.98 O ATOM 510 NE2 GLN A 38 -0.827 -11.892 0.456 1.00 2.45 N ATOM 0 H GLN A 38 -1.160 -6.711 -1.643 1.00 0.58 H new ATOM 0 HA GLN A 38 -2.803 -7.759 0.587 1.00 0.55 H new ATOM 0 HB2 GLN A 38 0.101 -8.519 0.047 1.00 0.84 H new ATOM 0 HB3 GLN A 38 -0.989 -9.233 1.219 1.00 0.84 H new ATOM 0 HG2 GLN A 38 -2.405 -10.089 -0.713 1.00 1.49 H new ATOM 0 HG3 GLN A 38 -1.182 -9.491 -1.817 1.00 1.49 H new ATOM 0 HE21 GLN A 38 -1.575 -11.606 1.088 1.00 2.45 H new ATOM 0 HE22 GLN A 38 -0.302 -12.747 0.640 1.00 2.45 H new ATOM 519 N CYS A 39 -1.808 -5.899 2.016 1.00 0.31 N ATOM 520 CA CYS A 39 -1.258 -4.826 2.852 1.00 0.25 C ATOM 521 C CYS A 39 -0.716 -5.404 4.158 1.00 0.29 C ATOM 522 O CYS A 39 -1.495 -5.793 5.025 1.00 0.44 O ATOM 523 CB CYS A 39 -2.335 -3.788 3.185 1.00 0.31 C ATOM 524 SG CYS A 39 -1.738 -2.433 4.226 1.00 0.30 S ATOM 0 H CYS A 39 -2.736 -6.206 2.308 1.00 0.31 H new ATOM 0 HA CYS A 39 -0.455 -4.346 2.294 1.00 0.25 H new ATOM 0 HB2 CYS A 39 -2.729 -3.375 2.256 1.00 0.31 H new ATOM 0 HB3 CYS A 39 -3.163 -4.285 3.690 1.00 0.31 H new ATOM 529 N VAL A 40 0.607 -5.470 4.324 1.00 0.25 N ATOM 530 CA VAL A 40 1.215 -6.032 5.527 1.00 0.31 C ATOM 531 C VAL A 40 1.706 -4.896 6.425 1.00 0.37 C ATOM 532 O VAL A 40 1.865 -3.766 5.968 1.00 0.50 O ATOM 533 CB VAL A 40 2.323 -7.034 5.158 1.00 0.42 C ATOM 534 CG1 VAL A 40 1.808 -8.039 4.116 1.00 0.60 C ATOM 535 CG2 VAL A 40 3.592 -6.351 4.636 1.00 0.53 C ATOM 0 H VAL A 40 1.280 -5.138 3.633 1.00 0.25 H new ATOM 0 HA VAL A 40 0.474 -6.597 6.092 1.00 0.31 H new ATOM 0 HB VAL A 40 2.591 -7.556 6.077 1.00 0.42 H new ATOM 0 HG11 VAL A 40 2.602 -8.742 3.864 1.00 0.60 H new ATOM 0 HG12 VAL A 40 0.958 -8.584 4.526 1.00 0.60 H new ATOM 0 HG13 VAL A 40 1.498 -7.505 3.218 1.00 0.60 H new ATOM 0 HG21 VAL A 40 4.338 -7.107 4.392 1.00 0.53 H new ATOM 0 HG22 VAL A 40 3.354 -5.775 3.742 1.00 0.53 H new ATOM 0 HG23 VAL A 40 3.988 -5.685 5.402 1.00 0.53 H new ATOM 545 N THR A 41 1.951 -5.189 7.704 1.00 0.52 N ATOM 546 CA THR A 41 2.500 -4.223 8.646 1.00 0.66 C ATOM 547 C THR A 41 3.997 -4.035 8.360 1.00 0.72 C ATOM 548 O THR A 41 4.661 -4.960 7.892 1.00 0.93 O ATOM 549 CB THR A 41 2.215 -4.687 10.086 1.00 0.85 C ATOM 550 OG1 THR A 41 2.403 -3.637 11.013 1.00 1.72 O ATOM 551 CG2 THR A 41 3.046 -5.901 10.522 1.00 1.91 C ATOM 0 H THR A 41 1.772 -6.106 8.112 1.00 0.52 H new ATOM 0 HA THR A 41 2.023 -3.250 8.528 1.00 0.66 H new ATOM 0 HB THR A 41 1.169 -4.995 10.080 1.00 0.85 H new ATOM 0 HG1 THR A 41 2.213 -3.962 11.918 1.00 1.72 H new ATOM 0 HG21 THR A 41 2.789 -6.168 11.547 1.00 1.91 H new ATOM 0 HG22 THR A 41 2.833 -6.743 9.863 1.00 1.91 H new ATOM 0 HG23 THR A 41 4.106 -5.655 10.466 1.00 1.91 H new ATOM 559 N GLY A 42 4.539 -2.852 8.655 1.00 0.75 N ATOM 560 CA GLY A 42 5.964 -2.578 8.525 1.00 0.90 C ATOM 561 C GLY A 42 6.172 -1.110 8.182 1.00 1.18 C ATOM 562 O GLY A 42 5.829 -0.254 8.989 1.00 2.84 O ATOM 0 H GLY A 42 3.996 -2.057 8.992 1.00 0.75 H new ATOM 0 HA2 GLY A 42 6.478 -2.821 9.455 1.00 0.90 H new ATOM 0 HA3 GLY A 42 6.396 -3.208 7.748 1.00 0.90 H new ATOM 566 N GLU A 43 6.731 -0.823 7.001 1.00 0.85 N ATOM 567 CA GLU A 43 6.941 0.520 6.483 1.00 0.71 C ATOM 568 C GLU A 43 7.299 0.423 5.003 1.00 0.63 C ATOM 569 O GLU A 43 7.983 -0.532 4.621 1.00 1.01 O ATOM 570 CB GLU A 43 8.065 1.211 7.259 1.00 0.96 C ATOM 571 CG GLU A 43 7.492 2.408 8.012 1.00 1.72 C ATOM 572 CD GLU A 43 6.904 3.435 7.056 1.00 2.77 C ATOM 573 OE1 GLU A 43 7.616 3.782 6.092 1.00 3.34 O ATOM 574 OE2 GLU A 43 5.737 3.828 7.270 1.00 4.04 O ATOM 0 H GLU A 43 7.058 -1.549 6.363 1.00 0.85 H new ATOM 0 HA GLU A 43 6.032 1.110 6.601 1.00 0.71 H new ATOM 0 HB2 GLU A 43 8.524 0.512 7.958 1.00 0.96 H new ATOM 0 HB3 GLU A 43 8.848 1.537 6.575 1.00 0.96 H new ATOM 0 HG2 GLU A 43 6.721 2.069 8.704 1.00 1.72 H new ATOM 0 HG3 GLU A 43 8.276 2.872 8.610 1.00 1.72 H new ATOM 581 N GLY A 44 6.817 1.358 4.177 1.00 0.54 N ATOM 582 CA GLY A 44 6.863 1.304 2.719 1.00 0.57 C ATOM 583 C GLY A 44 6.917 2.721 2.147 1.00 0.57 C ATOM 584 O GLY A 44 6.746 3.685 2.888 1.00 0.61 O ATOM 0 H GLY A 44 6.367 2.205 4.524 1.00 0.54 H new ATOM 0 HA2 GLY A 44 7.736 0.738 2.395 1.00 0.57 H new ATOM 0 HA3 GLY A 44 5.985 0.782 2.338 1.00 0.57 H new ATOM 588 N THR A 45 7.158 2.854 0.838 1.00 0.61 N ATOM 589 CA THR A 45 7.339 4.164 0.204 1.00 0.64 C ATOM 590 C THR A 45 6.026 4.616 -0.459 1.00 0.49 C ATOM 591 O THR A 45 5.348 3.787 -1.064 1.00 0.50 O ATOM 592 CB THR A 45 8.539 4.101 -0.762 1.00 0.86 C ATOM 593 OG1 THR A 45 9.024 5.400 -1.016 1.00 2.10 O ATOM 594 CG2 THR A 45 8.242 3.411 -2.098 1.00 1.35 C ATOM 0 H THR A 45 7.232 2.066 0.195 1.00 0.61 H new ATOM 0 HA THR A 45 7.575 4.925 0.947 1.00 0.64 H new ATOM 0 HB THR A 45 9.287 3.491 -0.255 1.00 0.86 H new ATOM 0 HG1 THR A 45 9.787 5.350 -1.629 1.00 2.10 H new ATOM 0 HG21 THR A 45 9.140 3.411 -2.715 1.00 1.35 H new ATOM 0 HG22 THR A 45 7.928 2.383 -1.915 1.00 1.35 H new ATOM 0 HG23 THR A 45 7.446 3.947 -2.615 1.00 1.35 H new ATOM 602 N PRO A 46 5.613 5.889 -0.360 1.00 0.59 N ATOM 603 CA PRO A 46 4.350 6.334 -0.931 1.00 0.59 C ATOM 604 C PRO A 46 4.409 6.279 -2.458 1.00 0.51 C ATOM 605 O PRO A 46 5.454 6.566 -3.039 1.00 0.60 O ATOM 606 CB PRO A 46 4.144 7.756 -0.406 1.00 0.80 C ATOM 607 CG PRO A 46 5.571 8.249 -0.167 1.00 0.87 C ATOM 608 CD PRO A 46 6.302 6.987 0.294 1.00 0.80 C ATOM 0 HA PRO A 46 3.513 5.696 -0.646 1.00 0.59 H new ATOM 0 HB2 PRO A 46 3.618 8.380 -1.129 1.00 0.80 H new ATOM 0 HB3 PRO A 46 3.556 7.765 0.511 1.00 0.80 H new ATOM 0 HG2 PRO A 46 6.012 8.661 -1.074 1.00 0.87 H new ATOM 0 HG3 PRO A 46 5.605 9.033 0.589 1.00 0.87 H new ATOM 0 HD2 PRO A 46 7.354 7.016 0.011 1.00 0.80 H new ATOM 0 HD3 PRO A 46 6.266 6.885 1.379 1.00 0.80 H new ATOM 616 N LYS A 47 3.303 5.911 -3.120 1.00 0.52 N ATOM 617 CA LYS A 47 3.289 5.870 -4.579 1.00 0.55 C ATOM 618 C LYS A 47 3.687 7.233 -5.168 1.00 0.63 C ATOM 619 O LYS A 47 2.973 8.210 -4.946 1.00 0.81 O ATOM 620 CB LYS A 47 1.941 5.378 -5.131 1.00 0.75 C ATOM 621 CG LYS A 47 1.989 5.309 -6.669 1.00 1.07 C ATOM 622 CD LYS A 47 0.835 4.472 -7.237 1.00 0.99 C ATOM 623 CE LYS A 47 0.721 4.593 -8.766 1.00 1.49 C ATOM 624 NZ LYS A 47 1.920 4.105 -9.480 1.00 2.99 N ATOM 0 H LYS A 47 2.425 5.643 -2.674 1.00 0.52 H new ATOM 0 HA LYS A 47 4.035 5.141 -4.895 1.00 0.55 H new ATOM 0 HB2 LYS A 47 1.710 4.394 -4.723 1.00 0.75 H new ATOM 0 HB3 LYS A 47 1.143 6.050 -4.815 1.00 0.75 H new ATOM 0 HG2 LYS A 47 1.943 6.318 -7.080 1.00 1.07 H new ATOM 0 HG3 LYS A 47 2.940 4.879 -6.984 1.00 1.07 H new ATOM 0 HD2 LYS A 47 0.982 3.426 -6.968 1.00 0.99 H new ATOM 0 HD3 LYS A 47 -0.101 4.791 -6.779 1.00 0.99 H new ATOM 0 HE2 LYS A 47 -0.149 4.031 -9.105 1.00 1.49 H new ATOM 0 HE3 LYS A 47 0.549 5.637 -9.030 1.00 1.49 H new ATOM 0 HZ1 LYS A 47 1.810 4.275 -10.500 1.00 2.99 H new ATOM 0 HZ2 LYS A 47 2.760 4.610 -9.133 1.00 2.99 H new ATOM 0 HZ3 LYS A 47 2.035 3.085 -9.310 1.00 2.99 H new ATOM 638 N PRO A 48 4.789 7.324 -5.933 1.00 0.79 N ATOM 639 CA PRO A 48 5.160 8.563 -6.583 1.00 0.99 C ATOM 640 C PRO A 48 4.233 8.800 -7.783 1.00 1.30 C ATOM 641 O PRO A 48 3.682 7.856 -8.355 1.00 1.47 O ATOM 642 CB PRO A 48 6.630 8.393 -6.986 1.00 1.34 C ATOM 643 CG PRO A 48 6.885 6.881 -7.012 1.00 1.54 C ATOM 644 CD PRO A 48 5.665 6.239 -6.348 1.00 0.99 C ATOM 0 HA PRO A 48 5.054 9.438 -5.942 1.00 0.99 H new ATOM 0 HB2 PRO A 48 6.822 8.839 -7.962 1.00 1.34 H new ATOM 0 HB3 PRO A 48 7.290 8.889 -6.274 1.00 1.34 H new ATOM 0 HG2 PRO A 48 7.007 6.523 -8.034 1.00 1.54 H new ATOM 0 HG3 PRO A 48 7.800 6.630 -6.475 1.00 1.54 H new ATOM 0 HD2 PRO A 48 5.153 5.574 -7.043 1.00 0.99 H new ATOM 0 HD3 PRO A 48 5.965 5.636 -5.491 1.00 0.99 H new ATOM 652 N GLN A 49 4.059 10.071 -8.158 1.00 1.58 N ATOM 653 CA GLN A 49 3.371 10.470 -9.371 1.00 2.14 C ATOM 654 C GLN A 49 4.007 9.836 -10.618 1.00 2.60 C ATOM 655 O GLN A 49 5.163 9.412 -10.596 1.00 2.99 O ATOM 656 CB GLN A 49 3.362 12.002 -9.440 1.00 2.70 C ATOM 657 CG GLN A 49 4.652 12.606 -10.022 1.00 4.67 C ATOM 658 CD GLN A 49 4.946 13.969 -9.400 1.00 5.48 C ATOM 659 OE1 GLN A 49 4.291 14.962 -9.694 1.00 5.87 O ATOM 660 NE2 GLN A 49 5.896 14.017 -8.465 1.00 6.51 N ATOM 0 H GLN A 49 4.402 10.860 -7.610 1.00 1.58 H new ATOM 0 HA GLN A 49 2.343 10.107 -9.347 1.00 2.14 H new ATOM 0 HB2 GLN A 49 2.516 12.324 -10.047 1.00 2.70 H new ATOM 0 HB3 GLN A 49 3.206 12.400 -8.438 1.00 2.70 H new ATOM 0 HG2 GLN A 49 5.488 11.931 -9.840 1.00 4.67 H new ATOM 0 HG3 GLN A 49 4.555 12.709 -11.103 1.00 4.67 H new ATOM 0 HE21 GLN A 49 6.429 13.178 -8.236 1.00 6.51 H new ATOM 0 HE22 GLN A 49 6.089 14.893 -7.979 1.00 6.51 H new ATOM 669 N SER A 50 3.245 9.784 -11.710 1.00 2.86 N ATOM 670 CA SER A 50 3.656 9.217 -12.981 1.00 3.40 C ATOM 671 C SER A 50 4.489 10.212 -13.791 1.00 4.14 C ATOM 672 O SER A 50 5.542 9.849 -14.307 1.00 5.56 O ATOM 673 CB SER A 50 2.378 8.842 -13.735 1.00 3.46 C ATOM 674 OG SER A 50 1.388 9.831 -13.487 1.00 3.53 O ATOM 0 H SER A 50 2.293 10.150 -11.728 1.00 2.86 H new ATOM 0 HA SER A 50 4.286 8.342 -12.820 1.00 3.40 H new ATOM 0 HB2 SER A 50 2.579 8.770 -14.804 1.00 3.46 H new ATOM 0 HB3 SER A 50 2.023 7.864 -13.411 1.00 3.46 H new ATOM 0 HG SER A 50 0.777 9.514 -12.790 1.00 3.53 H new ATOM 680 N HIS A 51 3.969 11.433 -13.942 1.00 4.05 N ATOM 681 CA HIS A 51 4.616 12.522 -14.659 1.00 5.44 C ATOM 682 C HIS A 51 5.663 13.175 -13.755 1.00 6.56 C ATOM 683 O HIS A 51 5.286 14.040 -12.968 1.00 6.81 O ATOM 684 CB HIS A 51 3.563 13.547 -15.104 1.00 5.84 C ATOM 685 CG HIS A 51 2.796 13.145 -16.337 1.00 6.32 C ATOM 686 ND1 HIS A 51 3.006 13.640 -17.604 1.00 7.71 N ATOM 687 CD2 HIS A 51 1.750 12.263 -16.404 1.00 6.33 C ATOM 688 CE1 HIS A 51 2.103 13.066 -18.417 1.00 8.36 C ATOM 689 NE2 HIS A 51 1.316 12.220 -17.733 1.00 7.68 N ATOM 0 H HIS A 51 3.061 11.693 -13.556 1.00 4.05 H new ATOM 0 HA HIS A 51 5.115 12.134 -15.547 1.00 5.44 H new ATOM 0 HB2 HIS A 51 2.859 13.707 -14.287 1.00 5.84 H new ATOM 0 HB3 HIS A 51 4.056 14.501 -15.291 1.00 5.84 H new ATOM 0 HD2 HIS A 51 1.335 11.702 -15.579 1.00 6.33 H new ATOM 0 HE1 HIS A 51 2.021 13.259 -19.476 1.00 8.36 H new ATOM 0 HE2 HIS A 51 0.553 11.657 -18.108 1.00 7.68 H new TER 697 HIS A 51