USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 240 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 20 THR OG1 : rot -75:sc= -1.54! USER MOD Set 1.2: A 27 LYS NZ :NH3+ 164:sc= -1.41! (180deg=-1.86!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -0.736! C(o=-0.55!,f=-18!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -163:sc= 0.183! (180deg=0.301!) USER MOD Single : A 1 GLY N :NH3+ -107:sc= -0.0827 (180deg=-4.5!) USER MOD Single : A 2 SER OG : rot 83:sc= 0.969 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 160:sc= 0.202! (180deg=0.15!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 0.168! (180deg=-0.767!) USER MOD Single : A 23 ASN :FLIP amide:sc= -3.73! C(o=-5.3!,f=-3.7!) USER MOD Single : A 29 ASN : amide:sc=-0.00764 K(o=-0.0076,f=-1.2) USER MOD Single : A 32 LYS NZ :NH3+ -161:sc= -0.336! (180deg=-2.34!) USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= -3.38! (180deg=-4.65!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.377 12.621 -5.416 1.00 0.88 N ATOM 2 CA GLY A 1 0.404 11.361 -5.593 1.00 0.78 C ATOM 3 C GLY A 1 1.733 11.481 -4.858 1.00 0.64 C ATOM 4 O GLY A 1 2.749 11.841 -5.451 1.00 0.95 O ATOM 0 H1 GLY A 1 -1.166 12.451 -4.761 1.00 0.88 H new ATOM 0 H2 GLY A 1 0.242 13.361 -5.028 1.00 0.88 H new ATOM 0 H3 GLY A 1 -0.751 12.930 -6.336 1.00 0.88 H new ATOM 0 HA2 GLY A 1 -0.162 10.513 -5.208 1.00 0.78 H new ATOM 0 HA3 GLY A 1 0.578 11.174 -6.653 1.00 0.78 H new ATOM 10 N SER A 2 1.716 11.195 -3.561 1.00 0.61 N ATOM 11 CA SER A 2 2.923 11.290 -2.744 1.00 0.53 C ATOM 12 C SER A 2 3.760 10.007 -2.820 1.00 0.39 C ATOM 13 O SER A 2 3.222 8.899 -2.904 1.00 0.43 O ATOM 14 CB SER A 2 2.528 11.579 -1.294 1.00 0.52 C ATOM 15 OG SER A 2 2.052 12.921 -1.200 1.00 0.69 O ATOM 0 H SER A 2 0.884 10.896 -3.053 1.00 0.61 H new ATOM 0 HA SER A 2 3.538 12.103 -3.130 1.00 0.53 H new ATOM 0 HB2 SER A 2 1.756 10.882 -0.968 1.00 0.52 H new ATOM 0 HB3 SER A 2 3.384 11.436 -0.635 1.00 0.52 H new ATOM 0 HG SER A 2 1.110 12.954 -1.469 1.00 0.69 H new ATOM 21 N VAL A 3 5.086 10.176 -2.793 1.00 0.38 N ATOM 22 CA VAL A 3 6.024 9.050 -2.867 1.00 0.30 C ATOM 23 C VAL A 3 5.561 7.859 -2.026 1.00 0.24 C ATOM 24 O VAL A 3 5.754 6.701 -2.415 1.00 0.23 O ATOM 25 CB VAL A 3 7.414 9.500 -2.401 1.00 0.36 C ATOM 26 CG1 VAL A 3 8.134 10.217 -3.545 1.00 0.62 C ATOM 27 CG2 VAL A 3 7.288 10.458 -1.210 1.00 0.63 C ATOM 0 H VAL A 3 5.537 11.088 -2.720 1.00 0.38 H new ATOM 0 HA VAL A 3 6.065 8.725 -3.907 1.00 0.30 H new ATOM 0 HB VAL A 3 7.983 8.621 -2.099 1.00 0.36 H new ATOM 0 HG11 VAL A 3 9.121 10.535 -3.211 1.00 0.62 H new ATOM 0 HG12 VAL A 3 8.239 9.538 -4.391 1.00 0.62 H new ATOM 0 HG13 VAL A 3 7.555 11.089 -3.849 1.00 0.62 H new ATOM 0 HG21 VAL A 3 8.281 10.771 -0.888 1.00 0.63 H new ATOM 0 HG22 VAL A 3 6.710 11.333 -1.507 1.00 0.63 H new ATOM 0 HG23 VAL A 3 6.783 9.952 -0.388 1.00 0.63 H new ATOM 37 N GLY A 4 4.949 8.143 -0.877 1.00 0.26 N ATOM 38 CA GLY A 4 4.459 7.084 0.010 1.00 0.26 C ATOM 39 C GLY A 4 3.927 5.900 -0.786 1.00 0.19 C ATOM 40 O GLY A 4 4.160 4.749 -0.430 1.00 0.22 O ATOM 0 H GLY A 4 4.781 9.090 -0.538 1.00 0.26 H new ATOM 0 HA2 GLY A 4 5.265 6.753 0.665 1.00 0.26 H new ATOM 0 HA3 GLY A 4 3.670 7.479 0.650 1.00 0.26 H new ATOM 44 N CYS A 5 3.212 6.193 -1.871 1.00 0.20 N ATOM 45 CA CYS A 5 2.645 5.147 -2.714 1.00 0.19 C ATOM 46 C CYS A 5 3.719 4.169 -3.188 1.00 0.18 C ATOM 47 O CYS A 5 3.416 3.021 -3.502 1.00 0.22 O ATOM 48 CB CYS A 5 1.949 5.771 -3.926 1.00 0.24 C ATOM 49 SG CYS A 5 0.690 6.950 -3.368 1.00 0.25 S ATOM 0 H CYS A 5 3.013 7.143 -2.184 1.00 0.20 H new ATOM 0 HA CYS A 5 1.919 4.595 -2.117 1.00 0.19 H new ATOM 0 HB2 CYS A 5 2.680 6.276 -4.557 1.00 0.24 H new ATOM 0 HB3 CYS A 5 1.488 4.992 -4.534 1.00 0.24 H new ATOM 54 N ALA A 6 4.969 4.621 -3.222 1.00 0.19 N ATOM 55 CA ALA A 6 6.076 3.760 -3.635 1.00 0.21 C ATOM 56 C ALA A 6 6.614 3.023 -2.415 1.00 0.18 C ATOM 57 O ALA A 6 6.845 1.808 -2.438 1.00 0.23 O ATOM 58 CB ALA A 6 7.187 4.599 -4.275 1.00 0.26 C ATOM 0 H ALA A 6 5.241 5.571 -2.971 1.00 0.19 H new ATOM 0 HA ALA A 6 5.721 3.038 -4.371 1.00 0.21 H new ATOM 0 HB1 ALA A 6 8.006 3.947 -4.579 1.00 0.26 H new ATOM 0 HB2 ALA A 6 6.793 5.118 -5.149 1.00 0.26 H new ATOM 0 HB3 ALA A 6 7.553 5.329 -3.553 1.00 0.26 H new ATOM 64 N GLU A 7 6.779 3.766 -1.332 1.00 0.18 N ATOM 65 CA GLU A 7 7.253 3.176 -0.089 1.00 0.20 C ATOM 66 C GLU A 7 6.192 2.226 0.452 1.00 0.20 C ATOM 67 O GLU A 7 6.503 1.155 0.958 1.00 0.29 O ATOM 68 CB GLU A 7 7.540 4.269 0.941 1.00 0.25 C ATOM 69 CG GLU A 7 8.683 5.156 0.441 1.00 0.40 C ATOM 70 CD GLU A 7 8.432 6.606 0.836 1.00 0.72 C ATOM 71 OE1 GLU A 7 7.636 7.250 0.173 1.00 1.24 O ATOM 72 OE2 GLU A 7 9.038 7.046 1.797 1.00 1.12 O ATOM 0 H GLU A 7 6.594 4.768 -1.287 1.00 0.18 H new ATOM 0 HA GLU A 7 8.175 2.627 -0.282 1.00 0.20 H new ATOM 0 HB2 GLU A 7 6.646 4.870 1.108 1.00 0.25 H new ATOM 0 HB3 GLU A 7 7.806 3.820 1.898 1.00 0.25 H new ATOM 0 HG2 GLU A 7 9.629 4.815 0.862 1.00 0.40 H new ATOM 0 HG3 GLU A 7 8.769 5.076 -0.643 1.00 0.40 H new ATOM 79 N CYS A 8 4.932 2.637 0.328 1.00 0.19 N ATOM 80 CA CYS A 8 3.807 1.832 0.799 1.00 0.20 C ATOM 81 C CYS A 8 3.988 0.359 0.435 1.00 0.22 C ATOM 82 O CYS A 8 4.081 -0.493 1.322 1.00 0.27 O ATOM 83 CB CYS A 8 2.493 2.368 0.226 1.00 0.22 C ATOM 84 SG CYS A 8 1.447 2.903 1.596 1.00 0.29 S ATOM 0 H CYS A 8 4.664 3.525 -0.096 1.00 0.19 H new ATOM 0 HA CYS A 8 3.772 1.905 1.886 1.00 0.20 H new ATOM 0 HB2 CYS A 8 2.686 3.201 -0.450 1.00 0.22 H new ATOM 0 HB3 CYS A 8 1.990 1.595 -0.355 1.00 0.22 H new ATOM 89 N PRO A 9 4.068 0.037 -0.836 1.00 0.21 N ATOM 90 CA PRO A 9 4.274 -1.368 -1.283 1.00 0.26 C ATOM 91 C PRO A 9 5.575 -1.916 -0.713 1.00 0.25 C ATOM 92 O PRO A 9 5.622 -3.041 -0.212 1.00 0.32 O ATOM 93 CB PRO A 9 4.325 -1.293 -2.815 1.00 0.32 C ATOM 94 CG PRO A 9 4.489 0.152 -3.159 1.00 0.28 C ATOM 95 CD PRO A 9 3.969 0.962 -1.971 1.00 0.22 C ATOM 0 HA PRO A 9 3.483 -2.036 -0.941 1.00 0.26 H new ATOM 0 HB2 PRO A 9 5.155 -1.882 -3.206 1.00 0.32 H new ATOM 0 HB3 PRO A 9 3.413 -1.696 -3.255 1.00 0.32 H new ATOM 0 HG2 PRO A 9 5.536 0.384 -3.354 1.00 0.28 H new ATOM 0 HG3 PRO A 9 3.934 0.397 -4.064 1.00 0.28 H new ATOM 0 HD2 PRO A 9 4.567 1.859 -1.808 1.00 0.22 H new ATOM 0 HD3 PRO A 9 2.941 1.289 -2.131 1.00 0.22 H new ATOM 103 N MET A 10 6.625 -1.096 -0.767 1.00 0.25 N ATOM 104 CA MET A 10 7.919 -1.495 -0.227 1.00 0.28 C ATOM 105 C MET A 10 7.799 -1.750 1.276 1.00 0.27 C ATOM 106 O MET A 10 8.410 -2.671 1.816 1.00 0.37 O ATOM 107 CB MET A 10 8.945 -0.392 -0.491 1.00 0.33 C ATOM 108 CG MET A 10 9.407 -0.450 -1.950 1.00 0.48 C ATOM 109 SD MET A 10 11.212 -0.586 -1.995 1.00 1.37 S ATOM 110 CE MET A 10 11.531 0.840 -3.062 1.00 1.96 C ATOM 0 H MET A 10 6.603 -0.162 -1.175 1.00 0.25 H new ATOM 0 HA MET A 10 8.246 -2.413 -0.715 1.00 0.28 H new ATOM 0 HB2 MET A 10 8.507 0.583 -0.277 1.00 0.33 H new ATOM 0 HB3 MET A 10 9.799 -0.511 0.175 1.00 0.33 H new ATOM 0 HG2 MET A 10 8.953 -1.303 -2.455 1.00 0.48 H new ATOM 0 HG3 MET A 10 9.084 0.444 -2.483 1.00 0.48 H new ATOM 0 HE1 MET A 10 12.604 0.942 -3.222 1.00 1.96 H new ATOM 0 HE2 MET A 10 11.033 0.696 -4.021 1.00 1.96 H new ATOM 0 HE3 MET A 10 11.148 1.743 -2.587 1.00 1.96 H new ATOM 120 N HIS A 11 6.992 -0.927 1.936 1.00 0.25 N ATOM 121 CA HIS A 11 6.768 -1.051 3.374 1.00 0.27 C ATOM 122 C HIS A 11 5.753 -2.155 3.668 1.00 0.23 C ATOM 123 O HIS A 11 5.196 -2.229 4.768 1.00 0.28 O ATOM 124 CB HIS A 11 6.262 0.282 3.936 1.00 0.36 C ATOM 125 CG HIS A 11 6.955 0.577 5.237 1.00 0.49 C ATOM 126 ND1 HIS A 11 6.876 -0.275 6.328 1.00 0.76 N ATOM 127 CD2 HIS A 11 7.741 1.628 5.638 1.00 0.87 C ATOM 128 CE1 HIS A 11 7.596 0.273 7.324 1.00 0.81 C ATOM 129 NE2 HIS A 11 8.145 1.434 6.955 1.00 0.88 N ATOM 0 H HIS A 11 6.479 -0.163 1.497 1.00 0.25 H new ATOM 0 HA HIS A 11 7.712 -1.312 3.852 1.00 0.27 H new ATOM 0 HB2 HIS A 11 6.450 1.084 3.222 1.00 0.36 H new ATOM 0 HB3 HIS A 11 5.184 0.238 4.089 1.00 0.36 H new ATOM 0 HD2 HIS A 11 8.006 2.477 5.025 1.00 0.87 H new ATOM 0 HE1 HIS A 11 7.715 -0.171 8.301 1.00 0.81 H new ATOM 0 HE2 HIS A 11 8.734 2.047 7.518 1.00 0.88 H new ATOM 137 N CYS A 12 5.531 -3.029 2.692 1.00 0.21 N ATOM 138 CA CYS A 12 4.594 -4.135 2.869 1.00 0.20 C ATOM 139 C CYS A 12 5.363 -5.381 3.279 1.00 0.20 C ATOM 140 O CYS A 12 6.500 -5.590 2.860 1.00 0.23 O ATOM 141 CB CYS A 12 3.800 -4.395 1.590 1.00 0.23 C ATOM 142 SG CYS A 12 2.075 -4.741 2.020 1.00 0.26 S ATOM 0 H CYS A 12 5.982 -2.995 1.778 1.00 0.21 H new ATOM 0 HA CYS A 12 3.882 -3.871 3.651 1.00 0.20 H new ATOM 0 HB2 CYS A 12 3.856 -3.529 0.930 1.00 0.23 H new ATOM 0 HB3 CYS A 12 4.228 -5.238 1.047 1.00 0.23 H new ATOM 147 N LYS A 13 4.760 -6.169 4.151 1.00 0.22 N ATOM 148 CA LYS A 13 5.419 -7.359 4.679 1.00 0.25 C ATOM 149 C LYS A 13 5.002 -8.635 3.934 1.00 0.25 C ATOM 150 O LYS A 13 3.842 -8.814 3.557 1.00 0.26 O ATOM 151 CB LYS A 13 5.098 -7.471 6.176 1.00 0.32 C ATOM 152 CG LYS A 13 5.947 -6.457 6.969 1.00 0.38 C ATOM 153 CD LYS A 13 5.354 -5.038 6.842 1.00 0.49 C ATOM 154 CE LYS A 13 6.409 -3.992 7.226 1.00 0.55 C ATOM 155 NZ LYS A 13 5.902 -2.618 6.912 1.00 0.46 N ATOM 0 H LYS A 13 3.818 -6.011 4.510 1.00 0.22 H new ATOM 0 HA LYS A 13 6.494 -7.257 4.531 1.00 0.25 H new ATOM 0 HB2 LYS A 13 4.038 -7.283 6.345 1.00 0.32 H new ATOM 0 HB3 LYS A 13 5.302 -8.483 6.526 1.00 0.32 H new ATOM 0 HG2 LYS A 13 5.986 -6.749 8.019 1.00 0.38 H new ATOM 0 HG3 LYS A 13 6.972 -6.464 6.598 1.00 0.38 H new ATOM 0 HD2 LYS A 13 5.015 -4.867 5.820 1.00 0.49 H new ATOM 0 HD3 LYS A 13 4.481 -4.940 7.488 1.00 0.49 H new ATOM 0 HE2 LYS A 13 6.641 -4.070 8.288 1.00 0.55 H new ATOM 0 HE3 LYS A 13 7.335 -4.180 6.683 1.00 0.55 H new ATOM 0 HZ1 LYS A 13 6.698 -1.949 6.897 1.00 0.46 H new ATOM 0 HZ2 LYS A 13 5.437 -2.624 5.982 1.00 0.46 H new ATOM 0 HZ3 LYS A 13 5.218 -2.326 7.639 1.00 0.46 H new ATOM 169 N GLY A 14 5.991 -9.506 3.712 1.00 0.28 N ATOM 170 CA GLY A 14 5.795 -10.771 2.994 1.00 0.31 C ATOM 171 C GLY A 14 4.478 -11.464 3.340 1.00 0.29 C ATOM 172 O GLY A 14 4.057 -11.488 4.500 1.00 0.34 O ATOM 0 H GLY A 14 6.950 -9.355 4.025 1.00 0.28 H new ATOM 0 HA2 GLY A 14 5.827 -10.581 1.921 1.00 0.31 H new ATOM 0 HA3 GLY A 14 6.622 -11.443 3.223 1.00 0.31 H new ATOM 176 N LYS A 15 3.858 -12.035 2.301 1.00 0.31 N ATOM 177 CA LYS A 15 2.583 -12.765 2.405 1.00 0.34 C ATOM 178 C LYS A 15 1.393 -11.836 2.177 1.00 0.32 C ATOM 179 O LYS A 15 0.310 -12.288 1.810 1.00 0.38 O ATOM 180 CB LYS A 15 2.428 -13.461 3.766 1.00 0.39 C ATOM 181 CG LYS A 15 3.583 -14.427 3.994 1.00 0.46 C ATOM 182 CD LYS A 15 3.660 -14.801 5.478 1.00 0.59 C ATOM 183 CE LYS A 15 4.809 -14.046 6.148 1.00 0.72 C ATOM 184 NZ LYS A 15 4.372 -12.653 6.445 1.00 0.86 N ATOM 0 H LYS A 15 4.230 -12.004 1.352 1.00 0.31 H new ATOM 0 HA LYS A 15 2.600 -13.527 1.626 1.00 0.34 H new ATOM 0 HB2 LYS A 15 2.403 -12.718 4.563 1.00 0.39 H new ATOM 0 HB3 LYS A 15 1.481 -13.999 3.802 1.00 0.39 H new ATOM 0 HG2 LYS A 15 3.444 -15.324 3.390 1.00 0.46 H new ATOM 0 HG3 LYS A 15 4.520 -13.970 3.675 1.00 0.46 H new ATOM 0 HD2 LYS A 15 2.719 -14.560 5.972 1.00 0.59 H new ATOM 0 HD3 LYS A 15 3.809 -15.876 5.584 1.00 0.59 H new ATOM 0 HE2 LYS A 15 5.105 -14.551 7.068 1.00 0.72 H new ATOM 0 HE3 LYS A 15 5.682 -14.035 5.496 1.00 0.72 H new ATOM 0 HZ1 LYS A 15 4.986 -12.245 7.178 1.00 0.86 H new ATOM 0 HZ2 LYS A 15 4.435 -12.078 5.581 1.00 0.86 H new ATOM 0 HZ3 LYS A 15 3.389 -12.662 6.783 1.00 0.86 H new ATOM 198 N MET A 16 1.601 -10.540 2.380 1.00 0.26 N ATOM 199 CA MET A 16 0.534 -9.562 2.180 1.00 0.27 C ATOM 200 C MET A 16 1.093 -8.293 1.549 1.00 0.23 C ATOM 201 O MET A 16 1.688 -7.465 2.237 1.00 0.27 O ATOM 202 CB MET A 16 -0.131 -9.221 3.520 1.00 0.34 C ATOM 203 CG MET A 16 -0.791 -10.471 4.111 1.00 0.73 C ATOM 204 SD MET A 16 -2.194 -9.977 5.147 1.00 1.21 S ATOM 205 CE MET A 16 -1.664 -10.798 6.670 1.00 2.15 C ATOM 0 H MET A 16 2.491 -10.143 2.681 1.00 0.26 H new ATOM 0 HA MET A 16 -0.210 -9.995 1.512 1.00 0.27 H new ATOM 0 HB2 MET A 16 0.612 -8.829 4.215 1.00 0.34 H new ATOM 0 HB3 MET A 16 -0.877 -8.439 3.377 1.00 0.34 H new ATOM 0 HG2 MET A 16 -1.129 -11.130 3.311 1.00 0.73 H new ATOM 0 HG3 MET A 16 -0.068 -11.033 4.702 1.00 0.73 H new ATOM 0 HE1 MET A 16 -2.399 -10.619 7.455 1.00 2.15 H new ATOM 0 HE2 MET A 16 -1.575 -11.870 6.494 1.00 2.15 H new ATOM 0 HE3 MET A 16 -0.698 -10.400 6.981 1.00 2.15 H new ATOM 215 N ALA A 17 0.915 -8.142 0.236 1.00 0.22 N ATOM 216 CA ALA A 17 1.431 -6.957 -0.445 1.00 0.21 C ATOM 217 C ALA A 17 0.460 -6.415 -1.489 1.00 0.21 C ATOM 218 O ALA A 17 0.247 -7.006 -2.554 1.00 0.25 O ATOM 219 CB ALA A 17 2.761 -7.271 -1.104 1.00 0.27 C ATOM 0 H ALA A 17 0.429 -8.809 -0.364 1.00 0.22 H new ATOM 0 HA ALA A 17 1.563 -6.186 0.314 1.00 0.21 H new ATOM 0 HB1 ALA A 17 3.136 -6.381 -1.609 1.00 0.27 H new ATOM 0 HB2 ALA A 17 3.477 -7.587 -0.346 1.00 0.27 H new ATOM 0 HB3 ALA A 17 2.626 -8.071 -1.832 1.00 0.27 H new ATOM 225 N LYS A 18 -0.102 -5.271 -1.157 1.00 0.19 N ATOM 226 CA LYS A 18 -1.042 -4.564 -2.023 1.00 0.20 C ATOM 227 C LYS A 18 -1.178 -3.112 -1.548 1.00 0.19 C ATOM 228 O LYS A 18 -1.741 -2.846 -0.481 1.00 0.25 O ATOM 229 CB LYS A 18 -2.413 -5.263 -2.076 1.00 0.22 C ATOM 230 CG LYS A 18 -2.593 -6.252 -0.913 1.00 0.23 C ATOM 231 CD LYS A 18 -3.257 -7.535 -1.441 1.00 0.28 C ATOM 232 CE LYS A 18 -2.193 -8.601 -1.725 1.00 0.32 C ATOM 233 NZ LYS A 18 -1.555 -8.333 -3.049 1.00 0.32 N ATOM 0 H LYS A 18 0.078 -4.796 -0.272 1.00 0.19 H new ATOM 0 HA LYS A 18 -0.649 -4.574 -3.040 1.00 0.20 H new ATOM 0 HB2 LYS A 18 -3.205 -4.514 -2.043 1.00 0.22 H new ATOM 0 HB3 LYS A 18 -2.515 -5.793 -3.023 1.00 0.22 H new ATOM 0 HG2 LYS A 18 -1.627 -6.486 -0.465 1.00 0.23 H new ATOM 0 HG3 LYS A 18 -3.207 -5.805 -0.131 1.00 0.23 H new ATOM 0 HD2 LYS A 18 -3.973 -7.911 -0.710 1.00 0.28 H new ATOM 0 HD3 LYS A 18 -3.816 -7.316 -2.351 1.00 0.28 H new ATOM 0 HE2 LYS A 18 -1.438 -8.594 -0.939 1.00 0.32 H new ATOM 0 HE3 LYS A 18 -2.647 -9.592 -1.723 1.00 0.32 H new ATOM 0 HZ1 LYS A 18 -1.203 -9.225 -3.452 1.00 0.32 H new ATOM 0 HZ2 LYS A 18 -2.256 -7.915 -3.694 1.00 0.32 H new ATOM 0 HZ3 LYS A 18 -0.761 -7.672 -2.925 1.00 0.32 H new ATOM 247 N PRO A 19 -0.638 -2.181 -2.296 1.00 0.21 N ATOM 248 CA PRO A 19 -0.657 -0.735 -1.932 1.00 0.24 C ATOM 249 C PRO A 19 -1.961 -0.022 -2.292 1.00 0.22 C ATOM 250 O PRO A 19 -2.535 -0.241 -3.361 1.00 0.28 O ATOM 251 CB PRO A 19 0.509 -0.169 -2.738 1.00 0.31 C ATOM 252 CG PRO A 19 0.570 -1.012 -3.970 1.00 0.32 C ATOM 253 CD PRO A 19 0.056 -2.402 -3.579 1.00 0.32 C ATOM 0 HA PRO A 19 -0.576 -0.593 -0.854 1.00 0.24 H new ATOM 0 HB2 PRO A 19 0.346 0.880 -2.985 1.00 0.31 H new ATOM 0 HB3 PRO A 19 1.441 -0.223 -2.176 1.00 0.31 H new ATOM 0 HG2 PRO A 19 -0.042 -0.582 -4.763 1.00 0.32 H new ATOM 0 HG3 PRO A 19 1.590 -1.069 -4.349 1.00 0.32 H new ATOM 0 HD2 PRO A 19 -0.620 -2.804 -4.334 1.00 0.32 H new ATOM 0 HD3 PRO A 19 0.874 -3.114 -3.472 1.00 0.32 H new ATOM 261 N THR A 20 -2.397 0.847 -1.385 1.00 0.22 N ATOM 262 CA THR A 20 -3.613 1.633 -1.577 1.00 0.22 C ATOM 263 C THR A 20 -3.303 3.104 -1.312 1.00 0.20 C ATOM 264 O THR A 20 -2.853 3.463 -0.220 1.00 0.24 O ATOM 265 CB THR A 20 -4.710 1.152 -0.622 1.00 0.23 C ATOM 266 OG1 THR A 20 -4.300 1.373 0.725 1.00 0.24 O ATOM 267 CG2 THR A 20 -4.962 -0.338 -0.846 1.00 0.32 C ATOM 0 H THR A 20 -1.921 1.026 -0.501 1.00 0.22 H new ATOM 0 HA THR A 20 -3.965 1.510 -2.601 1.00 0.22 H new ATOM 0 HB THR A 20 -5.629 1.706 -0.814 1.00 0.23 H new ATOM 0 HG1 THR A 20 -3.623 0.709 0.974 1.00 0.24 H new ATOM 0 HG21 THR A 20 -5.742 -0.681 -0.167 1.00 0.32 H new ATOM 0 HG22 THR A 20 -5.279 -0.503 -1.876 1.00 0.32 H new ATOM 0 HG23 THR A 20 -4.045 -0.895 -0.655 1.00 0.32 H new ATOM 275 N CYS A 21 -3.517 3.944 -2.320 1.00 0.19 N ATOM 276 CA CYS A 21 -3.237 5.375 -2.196 1.00 0.19 C ATOM 277 C CYS A 21 -4.480 6.208 -2.496 1.00 0.20 C ATOM 278 O CYS A 21 -5.018 6.171 -3.602 1.00 0.26 O ATOM 279 CB CYS A 21 -2.105 5.765 -3.150 1.00 0.21 C ATOM 280 SG CYS A 21 -0.555 5.853 -2.216 1.00 0.23 S ATOM 0 H CYS A 21 -3.882 3.662 -3.230 1.00 0.19 H new ATOM 0 HA CYS A 21 -2.934 5.576 -1.168 1.00 0.19 H new ATOM 0 HB2 CYS A 21 -2.020 5.033 -3.953 1.00 0.21 H new ATOM 0 HB3 CYS A 21 -2.319 6.727 -3.616 1.00 0.21 H new ATOM 285 N GLU A 22 -4.916 6.972 -1.503 1.00 0.21 N ATOM 286 CA GLU A 22 -6.068 7.822 -1.640 1.00 0.24 C ATOM 287 C GLU A 22 -5.807 9.119 -0.892 1.00 0.23 C ATOM 288 O GLU A 22 -5.260 9.122 0.210 1.00 0.27 O ATOM 289 CB GLU A 22 -7.322 7.124 -1.099 1.00 0.33 C ATOM 290 CG GLU A 22 -7.010 6.434 0.236 1.00 0.40 C ATOM 291 CD GLU A 22 -7.340 4.949 0.150 1.00 0.50 C ATOM 292 OE1 GLU A 22 -6.515 4.202 -0.358 1.00 0.58 O ATOM 293 OE2 GLU A 22 -8.400 4.571 0.611 1.00 0.77 O ATOM 0 H GLU A 22 -4.474 7.013 -0.585 1.00 0.21 H new ATOM 0 HA GLU A 22 -6.242 8.038 -2.694 1.00 0.24 H new ATOM 0 HB2 GLU A 22 -8.122 7.852 -0.962 1.00 0.33 H new ATOM 0 HB3 GLU A 22 -7.679 6.390 -1.821 1.00 0.33 H new ATOM 0 HG2 GLU A 22 -5.957 6.566 0.485 1.00 0.40 H new ATOM 0 HG3 GLU A 22 -7.587 6.897 1.037 1.00 0.40 H new ATOM 300 N ASN A 23 -6.172 10.208 -1.523 1.00 0.28 N ATOM 301 CA ASN A 23 -5.973 11.548 -0.957 1.00 0.34 C ATOM 302 C ASN A 23 -4.591 11.671 -0.316 1.00 0.28 C ATOM 303 O ASN A 23 -4.448 12.183 0.794 1.00 0.33 O ATOM 304 CB ASN A 23 -7.067 11.875 0.072 1.00 0.44 C ATOM 305 CG ASN A 23 -7.406 10.657 0.923 1.00 0.47 C ATOM 306 OD1 ASN A 23 -8.176 9.730 0.439 1.00 0.58 O flip ATOM 307 ND2 ASN A 23 -6.973 10.557 2.067 1.00 0.62 N flip ATOM 0 H ASN A 23 -6.615 10.206 -2.442 1.00 0.28 H new ATOM 0 HA ASN A 23 -6.039 12.267 -1.773 1.00 0.34 H new ATOM 0 HB2 ASN A 23 -6.733 12.689 0.715 1.00 0.44 H new ATOM 0 HB3 ASN A 23 -7.962 12.222 -0.443 1.00 0.44 H new ATOM 0 HD21 ASN A 23 -6.368 11.284 2.449 1.00 0.62 H new ATOM 0 HD22 ASN A 23 -7.218 9.747 2.636 1.00 0.62 H new ATOM 314 N GLU A 24 -3.582 11.199 -1.042 1.00 0.26 N ATOM 315 CA GLU A 24 -2.197 11.252 -0.578 1.00 0.27 C ATOM 316 C GLU A 24 -1.952 10.306 0.599 1.00 0.25 C ATOM 317 O GLU A 24 -0.851 10.263 1.150 1.00 0.34 O ATOM 318 CB GLU A 24 -1.812 12.689 -0.198 1.00 0.32 C ATOM 319 CG GLU A 24 -1.898 13.589 -1.440 1.00 0.33 C ATOM 320 CD GLU A 24 -1.085 12.992 -2.584 1.00 0.47 C ATOM 321 OE1 GLU A 24 0.126 13.139 -2.570 1.00 0.66 O ATOM 322 OE2 GLU A 24 -1.682 12.392 -3.464 1.00 0.76 O ATOM 0 H GLU A 24 -3.698 10.772 -1.961 1.00 0.26 H new ATOM 0 HA GLU A 24 -1.565 10.921 -1.402 1.00 0.27 H new ATOM 0 HB2 GLU A 24 -2.478 13.061 0.581 1.00 0.32 H new ATOM 0 HB3 GLU A 24 -0.801 12.710 0.210 1.00 0.32 H new ATOM 0 HG2 GLU A 24 -2.939 13.702 -1.744 1.00 0.33 H new ATOM 0 HG3 GLU A 24 -1.526 14.585 -1.202 1.00 0.33 H new ATOM 329 N VAL A 25 -2.969 9.531 0.971 1.00 0.21 N ATOM 330 CA VAL A 25 -2.827 8.579 2.070 1.00 0.24 C ATOM 331 C VAL A 25 -2.564 7.184 1.506 1.00 0.23 C ATOM 332 O VAL A 25 -3.466 6.543 0.961 1.00 0.33 O ATOM 333 CB VAL A 25 -4.099 8.569 2.930 1.00 0.30 C ATOM 334 CG1 VAL A 25 -3.970 7.525 4.043 1.00 0.37 C ATOM 335 CG2 VAL A 25 -4.298 9.949 3.560 1.00 0.43 C ATOM 0 H VAL A 25 -3.890 9.543 0.533 1.00 0.21 H new ATOM 0 HA VAL A 25 -1.987 8.878 2.696 1.00 0.24 H new ATOM 0 HB VAL A 25 -4.953 8.322 2.299 1.00 0.30 H new ATOM 0 HG11 VAL A 25 -4.877 7.525 4.648 1.00 0.37 H new ATOM 0 HG12 VAL A 25 -3.828 6.538 3.602 1.00 0.37 H new ATOM 0 HG13 VAL A 25 -3.114 7.768 4.672 1.00 0.37 H new ATOM 0 HG21 VAL A 25 -5.201 9.943 4.171 1.00 0.43 H new ATOM 0 HG22 VAL A 25 -3.438 10.191 4.185 1.00 0.43 H new ATOM 0 HG23 VAL A 25 -4.397 10.697 2.774 1.00 0.43 H new ATOM 345 N CYS A 26 -1.316 6.732 1.615 1.00 0.21 N ATOM 346 CA CYS A 26 -0.933 5.424 1.095 1.00 0.21 C ATOM 347 C CYS A 26 -0.929 4.358 2.189 1.00 0.21 C ATOM 348 O CYS A 26 -0.353 4.547 3.259 1.00 0.26 O ATOM 349 CB CYS A 26 0.459 5.504 0.465 1.00 0.26 C ATOM 350 SG CYS A 26 1.700 4.902 1.634 1.00 0.29 S ATOM 0 H CYS A 26 -0.557 7.251 2.057 1.00 0.21 H new ATOM 0 HA CYS A 26 -1.671 5.139 0.345 1.00 0.21 H new ATOM 0 HB2 CYS A 26 0.489 4.910 -0.448 1.00 0.26 H new ATOM 0 HB3 CYS A 26 0.681 6.533 0.183 1.00 0.26 H new ATOM 355 N LYS A 27 -1.570 3.228 1.903 1.00 0.19 N ATOM 356 CA LYS A 27 -1.622 2.118 2.859 1.00 0.21 C ATOM 357 C LYS A 27 -1.579 0.779 2.121 1.00 0.20 C ATOM 358 O LYS A 27 -2.135 0.646 1.028 1.00 0.26 O ATOM 359 CB LYS A 27 -2.906 2.161 3.705 1.00 0.27 C ATOM 360 CG LYS A 27 -3.303 3.602 4.050 1.00 0.28 C ATOM 361 CD LYS A 27 -4.757 3.842 3.629 1.00 0.34 C ATOM 362 CE LYS A 27 -4.814 4.162 2.135 1.00 0.35 C ATOM 363 NZ LYS A 27 -5.574 3.093 1.425 1.00 0.33 N ATOM 0 H LYS A 27 -2.058 3.054 1.025 1.00 0.19 H new ATOM 0 HA LYS A 27 -0.757 2.219 3.515 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -3.718 1.679 3.161 1.00 0.27 H new ATOM 0 HB3 LYS A 27 -2.757 1.593 4.624 1.00 0.27 H new ATOM 0 HG2 LYS A 27 -3.189 3.777 5.120 1.00 0.28 H new ATOM 0 HG3 LYS A 27 -2.644 4.305 3.540 1.00 0.28 H new ATOM 0 HD2 LYS A 27 -5.359 2.959 3.845 1.00 0.34 H new ATOM 0 HD3 LYS A 27 -5.181 4.665 4.204 1.00 0.34 H new ATOM 0 HE2 LYS A 27 -5.292 5.129 1.977 1.00 0.35 H new ATOM 0 HE3 LYS A 27 -3.805 4.236 1.729 1.00 0.35 H new ATOM 0 HZ1 LYS A 27 -5.847 3.431 0.480 1.00 0.33 H new ATOM 0 HZ2 LYS A 27 -4.977 2.247 1.331 1.00 0.33 H new ATOM 0 HZ3 LYS A 27 -6.428 2.855 1.968 1.00 0.33 H new ATOM 377 N CYS A 28 -0.953 -0.221 2.734 1.00 0.22 N ATOM 378 CA CYS A 28 -0.890 -1.554 2.136 1.00 0.21 C ATOM 379 C CYS A 28 -2.093 -2.356 2.626 1.00 0.21 C ATOM 380 O CYS A 28 -2.042 -2.976 3.688 1.00 0.29 O ATOM 381 CB CYS A 28 0.416 -2.259 2.533 1.00 0.26 C ATOM 382 SG CYS A 28 1.018 -3.256 1.144 1.00 0.28 S ATOM 0 H CYS A 28 -0.485 -0.137 3.637 1.00 0.22 H new ATOM 0 HA CYS A 28 -0.911 -1.474 1.049 1.00 0.21 H new ATOM 0 HB2 CYS A 28 1.167 -1.522 2.816 1.00 0.26 H new ATOM 0 HB3 CYS A 28 0.248 -2.894 3.403 1.00 0.26 H new ATOM 387 N ASN A 29 -3.187 -2.301 1.871 1.00 0.20 N ATOM 388 CA ASN A 29 -4.414 -2.987 2.272 1.00 0.23 C ATOM 389 C ASN A 29 -4.715 -4.207 1.407 1.00 0.22 C ATOM 390 O ASN A 29 -4.659 -4.145 0.179 1.00 0.28 O ATOM 391 CB ASN A 29 -5.593 -2.016 2.196 1.00 0.31 C ATOM 392 CG ASN A 29 -6.858 -2.698 2.700 1.00 0.44 C ATOM 393 OD1 ASN A 29 -6.799 -3.519 3.612 1.00 0.67 O ATOM 394 ND2 ASN A 29 -8.004 -2.407 2.161 1.00 0.93 N ATOM 0 H ASN A 29 -3.251 -1.795 0.988 1.00 0.20 H new ATOM 0 HA ASN A 29 -4.266 -3.336 3.294 1.00 0.23 H new ATOM 0 HB2 ASN A 29 -5.384 -1.129 2.794 1.00 0.31 H new ATOM 0 HB3 ASN A 29 -5.734 -1.681 1.168 1.00 0.31 H new ATOM 0 HD21 ASN A 29 -8.855 -2.860 2.495 1.00 0.93 H new ATOM 0 HD22 ASN A 29 -8.053 -1.725 1.404 1.00 0.93 H new ATOM 401 N ILE A 30 -5.077 -5.301 2.064 1.00 0.24 N ATOM 402 CA ILE A 30 -5.432 -6.531 1.362 1.00 0.28 C ATOM 403 C ILE A 30 -6.861 -6.456 0.848 1.00 0.32 C ATOM 404 O ILE A 30 -7.771 -6.005 1.544 1.00 0.35 O ATOM 405 CB ILE A 30 -5.251 -7.765 2.262 1.00 0.34 C ATOM 406 CG1 ILE A 30 -5.143 -7.331 3.723 1.00 0.34 C ATOM 407 CG2 ILE A 30 -3.984 -8.529 1.858 1.00 0.40 C ATOM 408 CD1 ILE A 30 -3.752 -6.740 3.959 1.00 0.33 C ATOM 0 H ILE A 30 -5.133 -5.364 3.081 1.00 0.24 H new ATOM 0 HA ILE A 30 -4.757 -6.635 0.513 1.00 0.28 H new ATOM 0 HB ILE A 30 -6.116 -8.418 2.143 1.00 0.34 H new ATOM 0 HG12 ILE A 30 -5.911 -6.593 3.956 1.00 0.34 H new ATOM 0 HG13 ILE A 30 -5.308 -8.182 4.383 1.00 0.34 H new ATOM 0 HG21 ILE A 30 -3.864 -9.401 2.501 1.00 0.40 H new ATOM 0 HG22 ILE A 30 -4.069 -8.852 0.820 1.00 0.40 H new ATOM 0 HG23 ILE A 30 -3.117 -7.878 1.965 1.00 0.40 H new ATOM 0 HD11 ILE A 30 -3.662 -6.426 4.999 1.00 0.33 H new ATOM 0 HD12 ILE A 30 -2.995 -7.493 3.740 1.00 0.33 H new ATOM 0 HD13 ILE A 30 -3.607 -5.879 3.306 1.00 0.33 H new ATOM 420 N GLY A 31 -7.032 -6.895 -0.385 1.00 0.37 N ATOM 421 CA GLY A 31 -8.337 -6.882 -1.038 1.00 0.44 C ATOM 422 C GLY A 31 -8.382 -5.822 -2.134 1.00 0.42 C ATOM 423 O GLY A 31 -9.185 -5.908 -3.059 1.00 0.48 O ATOM 0 H GLY A 31 -6.279 -7.269 -0.963 1.00 0.37 H new ATOM 0 HA2 GLY A 31 -8.545 -7.863 -1.465 1.00 0.44 H new ATOM 0 HA3 GLY A 31 -9.116 -6.684 -0.301 1.00 0.44 H new ATOM 427 N LYS A 32 -7.499 -4.835 -2.032 1.00 0.35 N ATOM 428 CA LYS A 32 -7.432 -3.771 -3.032 1.00 0.35 C ATOM 429 C LYS A 32 -5.982 -3.382 -3.307 1.00 0.30 C ATOM 430 O LYS A 32 -5.205 -3.149 -2.384 1.00 0.39 O ATOM 431 CB LYS A 32 -8.214 -2.539 -2.562 1.00 0.42 C ATOM 432 CG LYS A 32 -8.705 -1.741 -3.780 1.00 0.47 C ATOM 433 CD LYS A 32 -7.615 -0.755 -4.235 1.00 0.53 C ATOM 434 CE LYS A 32 -7.933 -0.245 -5.644 1.00 0.56 C ATOM 435 NZ LYS A 32 -6.659 0.044 -6.369 1.00 0.42 N ATOM 0 H LYS A 32 -6.823 -4.748 -1.273 1.00 0.35 H new ATOM 0 HA LYS A 32 -7.879 -4.146 -3.952 1.00 0.35 H new ATOM 0 HB2 LYS A 32 -9.062 -2.846 -1.951 1.00 0.42 H new ATOM 0 HB3 LYS A 32 -7.580 -1.911 -1.935 1.00 0.42 H new ATOM 0 HG2 LYS A 32 -8.955 -2.421 -4.594 1.00 0.47 H new ATOM 0 HG3 LYS A 32 -9.616 -1.198 -3.527 1.00 0.47 H new ATOM 0 HD2 LYS A 32 -7.556 0.082 -3.540 1.00 0.53 H new ATOM 0 HD3 LYS A 32 -6.642 -1.245 -4.227 1.00 0.53 H new ATOM 0 HE2 LYS A 32 -8.513 -0.989 -6.189 1.00 0.56 H new ATOM 0 HE3 LYS A 32 -8.544 0.656 -5.587 1.00 0.56 H new ATOM 0 HZ1 LYS A 32 -6.852 0.675 -7.173 1.00 0.42 H new ATOM 0 HZ2 LYS A 32 -5.988 0.504 -5.721 1.00 0.42 H new ATOM 0 HZ3 LYS A 32 -6.249 -0.846 -6.718 1.00 0.42 H new ATOM 449 N LYS A 33 -5.632 -3.300 -4.583 1.00 0.30 N ATOM 450 CA LYS A 33 -4.279 -2.923 -4.975 1.00 0.28 C ATOM 451 C LYS A 33 -4.318 -1.761 -5.965 1.00 0.26 C ATOM 452 O LYS A 33 -5.171 -1.723 -6.866 1.00 0.35 O ATOM 453 CB LYS A 33 -3.561 -4.127 -5.607 1.00 0.35 C ATOM 454 CG LYS A 33 -4.222 -4.499 -6.946 1.00 0.40 C ATOM 455 CD LYS A 33 -3.196 -4.415 -8.088 1.00 0.46 C ATOM 456 CE LYS A 33 -2.686 -2.976 -8.255 1.00 0.42 C ATOM 457 NZ LYS A 33 -3.786 -2.102 -8.759 1.00 0.39 N ATOM 0 H LYS A 33 -6.262 -3.488 -5.362 1.00 0.30 H new ATOM 0 HA LYS A 33 -3.732 -2.608 -4.086 1.00 0.28 H new ATOM 0 HB2 LYS A 33 -2.509 -3.890 -5.766 1.00 0.35 H new ATOM 0 HB3 LYS A 33 -3.596 -4.978 -4.927 1.00 0.35 H new ATOM 0 HG2 LYS A 33 -4.632 -5.507 -6.889 1.00 0.40 H new ATOM 0 HG3 LYS A 33 -5.056 -3.827 -7.147 1.00 0.40 H new ATOM 0 HD2 LYS A 33 -2.358 -5.081 -7.881 1.00 0.46 H new ATOM 0 HD3 LYS A 33 -3.651 -4.755 -9.018 1.00 0.46 H new ATOM 0 HE2 LYS A 33 -2.318 -2.598 -7.301 1.00 0.42 H new ATOM 0 HE3 LYS A 33 -1.847 -2.957 -8.950 1.00 0.42 H new ATOM 0 HZ1 LYS A 33 -3.382 -1.229 -9.155 1.00 0.39 H new ATOM 0 HZ2 LYS A 33 -4.317 -2.604 -9.498 1.00 0.39 H new ATOM 0 HZ3 LYS A 33 -4.426 -1.862 -7.975 1.00 0.39 H new ATOM 471 N ASP A 34 -3.406 -0.816 -5.809 1.00 0.26 N ATOM 472 CA ASP A 34 -3.359 0.327 -6.711 1.00 0.28 C ATOM 473 C ASP A 34 -2.339 0.078 -7.822 1.00 0.34 C ATOM 474 O ASP A 34 -2.757 -0.018 -8.969 1.00 0.42 O ATOM 475 CB ASP A 34 -3.007 1.590 -5.924 1.00 0.33 C ATOM 476 CG ASP A 34 -4.212 2.067 -5.116 1.00 0.36 C ATOM 477 OD1 ASP A 34 -5.248 1.416 -5.171 1.00 0.50 O ATOM 478 OD2 ASP A 34 -4.083 3.076 -4.449 1.00 0.45 O ATOM 479 OXT ASP A 34 -1.166 -0.048 -7.513 1.00 0.45 O ATOM 0 H ASP A 34 -2.696 -0.814 -5.077 1.00 0.26 H new ATOM 0 HA ASP A 34 -4.337 0.464 -7.171 1.00 0.28 H new ATOM 0 HB2 ASP A 34 -2.170 1.388 -5.256 1.00 0.33 H new ATOM 0 HB3 ASP A 34 -2.686 2.375 -6.609 1.00 0.33 H new TER 484 ASP A 34