USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -2.56! C(o=-2.6!,f=-2.4!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -85:sc= -2.86! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -149:sc= -4.49! (180deg=-7!) USER MOD Single : A 31 TYR OH : rot 180:sc= -1.08! USER MOD Single : A 33 ASN : amide:sc= -11.7! C(o=-12!,f=-28!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 109:sc= -0.612 USER MOD Single : A 42 ASN :FLIP amide:sc= -34.7! C(o=-48!,f=-35!) USER MOD Single : A 44 HIS : no HE2:sc= -70.2! C(o=-70!,f=-70!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 161:sc= 1.34 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 10.217 -3.321 -2.822 1.00 0.00 N ATOM 16 CA CYS A 2 11.662 -3.392 -2.699 1.00 0.00 C ATOM 17 C CYS A 2 12.098 -4.835 -2.965 1.00 0.00 C ATOM 18 O CYS A 2 12.687 -5.127 -4.005 1.00 0.00 O ATOM 19 CB CYS A 2 12.140 -2.894 -1.333 1.00 0.00 C ATOM 20 SG CYS A 2 13.774 -2.072 -1.345 1.00 0.00 S ATOM 0 HA CYS A 2 12.124 -2.733 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.401 -2.197 -0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.180 -3.740 -0.647 1.00 0.00 H new ATOM 24 N GLU A 3 11.790 -5.697 -2.008 1.00 0.00 N ATOM 25 CA GLU A 3 12.142 -7.103 -2.125 1.00 0.00 C ATOM 26 C GLU A 3 11.151 -7.964 -1.340 1.00 0.00 C ATOM 27 O GLU A 3 11.531 -8.982 -0.762 1.00 0.00 O ATOM 28 CB GLU A 3 13.577 -7.349 -1.654 1.00 0.00 C ATOM 29 CG GLU A 3 14.562 -7.243 -2.820 1.00 0.00 C ATOM 30 CD GLU A 3 15.727 -6.316 -2.471 1.00 0.00 C ATOM 31 OE1 GLU A 3 15.535 -5.323 -1.753 1.00 0.00 O ATOM 32 OE2 GLU A 3 16.865 -6.656 -2.974 1.00 0.00 O ATOM 0 H GLU A 3 11.301 -5.450 -1.148 1.00 0.00 H new ATOM 0 HA GLU A 3 12.086 -7.387 -3.176 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.840 -6.624 -0.884 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.650 -8.337 -1.200 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.943 -8.233 -3.070 1.00 0.00 H new ATOM 0 HG3 GLU A 3 14.046 -6.867 -3.704 1.00 0.00 H new ATOM 38 N SER A 4 9.901 -7.527 -1.346 1.00 0.00 N ATOM 39 CA SER A 4 8.852 -8.246 -0.642 1.00 0.00 C ATOM 40 C SER A 4 8.785 -7.779 0.813 1.00 0.00 C ATOM 41 O SER A 4 8.534 -8.578 1.715 1.00 0.00 O ATOM 42 CB SER A 4 9.084 -9.757 -0.704 1.00 0.00 C ATOM 43 OG SER A 4 7.865 -10.479 -0.849 1.00 0.00 O ATOM 0 H SER A 4 9.590 -6.683 -1.827 1.00 0.00 H new ATOM 0 HA SER A 4 7.902 -8.031 -1.131 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.744 -9.988 -1.540 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.593 -10.083 0.203 1.00 0.00 H new ATOM 0 HG SER A 4 8.056 -11.439 -0.886 1.00 0.00 H new ATOM 48 N GLY A 5 9.012 -6.488 0.998 1.00 0.00 N ATOM 49 CA GLY A 5 8.979 -5.905 2.329 1.00 0.00 C ATOM 50 C GLY A 5 8.052 -4.690 2.373 1.00 0.00 C ATOM 51 O GLY A 5 8.142 -3.804 1.524 1.00 0.00 O ATOM 0 H GLY A 5 9.220 -5.828 0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.641 -6.651 3.048 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.985 -5.610 2.625 1.00 0.00 H new ATOM 55 N PRO A 6 7.157 -4.686 3.397 1.00 0.00 N ATOM 56 CA PRO A 6 6.213 -3.594 3.563 1.00 0.00 C ATOM 57 C PRO A 6 6.907 -2.349 4.119 1.00 0.00 C ATOM 58 O PRO A 6 7.830 -2.457 4.924 1.00 0.00 O ATOM 59 CB PRO A 6 5.139 -4.139 4.489 1.00 0.00 C ATOM 60 CG PRO A 6 5.755 -5.347 5.177 1.00 0.00 C ATOM 61 CD PRO A 6 7.020 -5.718 4.421 1.00 0.00 C ATOM 0 HA PRO A 6 5.777 -3.268 2.619 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.834 -3.388 5.218 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.247 -4.421 3.929 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.985 -5.118 6.217 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.054 -6.182 5.182 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.886 -5.736 5.083 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.939 -6.709 3.975 1.00 0.00 H new ATOM 66 N CYS A 7 6.435 -1.196 3.667 1.00 0.00 N ATOM 67 CA CYS A 7 6.999 0.068 4.110 1.00 0.00 C ATOM 68 C CYS A 7 8.004 0.541 3.058 1.00 0.00 C ATOM 69 O CYS A 7 9.183 0.722 3.357 1.00 0.00 O ATOM 70 CB CYS A 7 7.639 -0.052 5.495 1.00 0.00 C ATOM 71 SG CYS A 7 6.524 -0.685 6.802 1.00 0.00 S ATOM 0 H CYS A 7 5.669 -1.111 2.999 1.00 0.00 H new ATOM 0 HA CYS A 7 6.204 0.807 4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.504 -0.711 5.424 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.009 0.928 5.795 1.00 0.00 H new ATOM 75 N CYS A 8 7.499 0.728 1.846 1.00 0.00 N ATOM 76 CA CYS A 8 8.338 1.176 0.748 1.00 0.00 C ATOM 77 C CYS A 8 7.467 1.290 -0.505 1.00 0.00 C ATOM 78 O CYS A 8 7.349 0.335 -1.272 1.00 0.00 O ATOM 79 CB CYS A 8 9.532 0.244 0.530 1.00 0.00 C ATOM 80 SG CYS A 8 9.224 -1.509 0.955 1.00 0.00 S ATOM 0 H CYS A 8 6.520 0.577 1.601 1.00 0.00 H new ATOM 0 HA CYS A 8 8.762 2.152 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.834 0.302 -0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.371 0.606 1.125 1.00 0.00 H new ATOM 84 N ARG A 9 6.880 2.466 -0.675 1.00 0.00 N ATOM 85 CA ARG A 9 6.025 2.716 -1.821 1.00 0.00 C ATOM 86 C ARG A 9 6.639 2.113 -3.086 1.00 0.00 C ATOM 87 O ARG A 9 5.927 1.793 -4.036 1.00 0.00 O ATOM 88 CB ARG A 9 5.812 4.217 -2.033 1.00 0.00 C ATOM 89 CG ARG A 9 6.444 5.025 -0.898 1.00 0.00 C ATOM 90 CD ARG A 9 7.960 5.131 -1.078 1.00 0.00 C ATOM 91 NE ARG A 9 8.529 6.043 -0.062 1.00 0.00 N ATOM 92 CZ ARG A 9 9.581 6.859 -0.281 1.00 0.00 C ATOM 93 NH1 ARG A 9 10.190 6.884 -1.486 1.00 0.00 N ATOM 94 NH2 ARG A 9 10.006 7.633 0.701 1.00 0.00 N ATOM 0 H ARG A 9 6.980 3.256 -0.037 1.00 0.00 H new ATOM 0 HA ARG A 9 5.061 2.247 -1.622 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.247 4.519 -2.986 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.745 4.433 -2.088 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.007 6.023 -0.870 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.220 4.552 0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.415 4.144 -0.988 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.191 5.498 -2.078 1.00 0.00 H new ATOM 0 HE ARG A 9 8.099 6.056 0.863 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.855 6.283 -2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.985 7.504 -1.643 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.540 7.608 1.608 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.800 8.256 0.552 1.00 0.00 H new ATOM 104 N ASN A 10 7.957 1.975 -3.056 1.00 0.00 N ATOM 105 CA ASN A 10 8.677 1.415 -4.187 1.00 0.00 C ATOM 106 C ASN A 10 9.876 0.613 -3.678 1.00 0.00 C ATOM 107 O ASN A 10 10.111 -0.509 -4.122 1.00 0.00 O ATOM 108 CB ASN A 10 9.202 2.519 -5.107 1.00 0.00 C ATOM 109 CG ASN A 10 10.344 3.289 -4.441 1.00 0.00 C ATOM 110 OD1 ASN A 10 11.515 3.014 -4.644 1.00 0.00 O ATOM 111 ND2 ASN A 10 9.939 4.269 -3.637 1.00 0.00 N ATOM 0 H ASN A 10 8.545 2.241 -2.266 1.00 0.00 H new ATOM 0 HA ASN A 10 7.988 0.779 -4.743 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.550 2.083 -6.043 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.393 3.205 -5.357 1.00 0.00 H new ATOM 0 HD21 ASN A 10 10.625 4.843 -3.147 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.942 4.446 -3.511 1.00 0.00 H new ATOM 117 N CYS A 11 10.604 1.221 -2.752 1.00 0.00 N ATOM 118 CA CYS A 11 11.773 0.579 -2.178 1.00 0.00 C ATOM 119 C CYS A 11 12.400 1.539 -1.165 1.00 0.00 C ATOM 120 O CYS A 11 13.611 1.754 -1.177 1.00 0.00 O ATOM 121 CB CYS A 11 12.771 0.153 -3.255 1.00 0.00 C ATOM 122 SG CYS A 11 14.129 -0.922 -2.663 1.00 0.00 S ATOM 0 H CYS A 11 10.406 2.152 -2.385 1.00 0.00 H new ATOM 0 HA CYS A 11 11.474 -0.338 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.231 -0.370 -4.044 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.204 1.047 -3.703 1.00 0.00 H new ATOM 126 N LYS A 12 11.548 2.090 -0.313 1.00 0.00 N ATOM 127 CA LYS A 12 12.003 3.023 0.703 1.00 0.00 C ATOM 128 C LYS A 12 11.075 2.941 1.917 1.00 0.00 C ATOM 129 O LYS A 12 11.318 2.160 2.836 1.00 0.00 O ATOM 130 CB LYS A 12 12.130 4.432 0.121 1.00 0.00 C ATOM 131 CG LYS A 12 13.272 5.201 0.787 1.00 0.00 C ATOM 132 CD LYS A 12 14.632 4.687 0.311 1.00 0.00 C ATOM 133 CE LYS A 12 15.134 5.497 -0.887 1.00 0.00 C ATOM 134 NZ LYS A 12 16.540 5.152 -1.193 1.00 0.00 N ATOM 0 H LYS A 12 10.544 1.908 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 12 13.002 2.754 1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.306 4.371 -0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.194 4.972 0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.181 6.263 0.559 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.200 5.100 1.870 1.00 0.00 H new ATOM 0 HD2 LYS A 12 15.354 4.749 1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.552 3.635 0.036 1.00 0.00 H new ATOM 0 HE2 LYS A 12 14.507 5.298 -1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 12 15.053 6.563 -0.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.865 5.710 -2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 17.137 5.364 -0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 16.608 4.139 -1.418 1.00 0.00 H new ATOM 143 N PHE A 13 10.033 3.757 1.880 1.00 0.00 N ATOM 144 CA PHE A 13 9.068 3.786 2.967 1.00 0.00 C ATOM 145 C PHE A 13 8.122 4.981 2.828 1.00 0.00 C ATOM 146 O PHE A 13 8.467 6.097 3.212 1.00 0.00 O ATOM 147 CB PHE A 13 9.861 3.928 4.268 1.00 0.00 C ATOM 148 CG PHE A 13 9.164 3.328 5.489 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.809 3.382 5.595 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.899 2.740 6.472 1.00 0.00 C ATOM 151 CE1 PHE A 13 7.162 2.826 6.730 1.00 0.00 C ATOM 152 CE2 PHE A 13 9.252 2.184 7.607 1.00 0.00 C ATOM 153 CZ PHE A 13 7.897 2.239 7.712 1.00 0.00 C ATOM 0 H PHE A 13 9.835 4.403 1.116 1.00 0.00 H new ATOM 0 HA PHE A 13 8.467 2.877 2.955 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.832 3.448 4.144 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.050 4.985 4.453 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.225 3.848 4.815 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.975 2.696 6.389 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.086 2.869 6.813 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.836 1.717 8.387 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.405 1.816 8.575 1.00 0.00 H new ATOM 162 N LEU A 14 6.949 4.706 2.276 1.00 0.00 N ATOM 163 CA LEU A 14 5.952 5.745 2.082 1.00 0.00 C ATOM 164 C LEU A 14 5.896 6.632 3.327 1.00 0.00 C ATOM 165 O LEU A 14 6.738 7.510 3.507 1.00 0.00 O ATOM 166 CB LEU A 14 4.603 5.128 1.705 1.00 0.00 C ATOM 167 CG LEU A 14 4.382 3.679 2.143 1.00 0.00 C ATOM 168 CD1 LEU A 14 4.869 2.703 1.071 1.00 0.00 C ATOM 169 CD2 LEU A 14 5.035 3.411 3.500 1.00 0.00 C ATOM 0 H LEU A 14 6.667 3.779 1.957 1.00 0.00 H new ATOM 0 HA LEU A 14 6.229 6.387 1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.812 5.742 2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.492 5.180 0.622 1.00 0.00 H new ATOM 0 HG LEU A 14 3.311 3.518 2.264 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.701 1.680 1.407 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.320 2.876 0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.934 2.857 0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.863 2.374 3.788 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.107 3.595 3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.601 4.073 4.250 1.00 0.00 H new ATOM 180 N LYS A 15 4.896 6.372 4.156 1.00 0.00 N ATOM 181 CA LYS A 15 4.719 7.137 5.379 1.00 0.00 C ATOM 182 C LYS A 15 3.588 6.518 6.203 1.00 0.00 C ATOM 183 O LYS A 15 2.903 7.218 6.947 1.00 0.00 O ATOM 184 CB LYS A 15 4.508 8.618 5.059 1.00 0.00 C ATOM 185 CG LYS A 15 3.222 8.828 4.257 1.00 0.00 C ATOM 186 CD LYS A 15 3.001 10.312 3.955 1.00 0.00 C ATOM 187 CE LYS A 15 3.022 10.573 2.447 1.00 0.00 C ATOM 188 NZ LYS A 15 1.681 10.980 1.973 1.00 0.00 N ATOM 0 H LYS A 15 4.200 5.642 4.005 1.00 0.00 H new ATOM 0 HA LYS A 15 5.620 7.093 5.990 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.461 9.191 5.985 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.359 8.996 4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.275 8.267 3.324 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.372 8.436 4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.046 10.633 4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.775 10.905 4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.748 11.353 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.343 9.674 1.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.713 11.153 0.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.997 10.223 2.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.389 11.850 2.462 1.00 0.00 H new ATOM 197 N GLU A 16 3.427 5.213 6.041 1.00 0.00 N ATOM 198 CA GLU A 16 2.389 4.493 6.760 1.00 0.00 C ATOM 199 C GLU A 16 1.032 5.165 6.550 1.00 0.00 C ATOM 200 O GLU A 16 0.782 6.246 7.080 1.00 0.00 O ATOM 201 CB GLU A 16 2.726 4.391 8.251 1.00 0.00 C ATOM 202 CG GLU A 16 3.952 3.504 8.477 1.00 0.00 C ATOM 203 CD GLU A 16 4.362 3.502 9.950 1.00 0.00 C ATOM 204 OE1 GLU A 16 5.035 4.436 10.409 1.00 0.00 O ATOM 205 OE2 GLU A 16 3.955 2.482 10.628 1.00 0.00 O ATOM 0 H GLU A 16 3.997 4.636 5.423 1.00 0.00 H new ATOM 0 HA GLU A 16 2.335 3.480 6.362 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.914 5.386 8.654 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.873 3.983 8.793 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.733 2.486 8.155 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.781 3.860 7.865 1.00 0.00 H new ATOM 211 N GLY A 17 0.191 4.497 5.774 1.00 0.00 N ATOM 212 CA GLY A 17 -1.135 5.016 5.486 1.00 0.00 C ATOM 213 C GLY A 17 -1.342 5.189 3.979 1.00 0.00 C ATOM 214 O GLY A 17 -2.314 5.807 3.550 1.00 0.00 O ATOM 0 H GLY A 17 0.402 3.601 5.336 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.889 4.338 5.885 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.271 5.974 5.988 1.00 0.00 H new ATOM 218 N THR A 18 -0.411 4.630 3.220 1.00 0.00 N ATOM 219 CA THR A 18 -0.478 4.714 1.771 1.00 0.00 C ATOM 220 C THR A 18 -1.270 3.534 1.204 1.00 0.00 C ATOM 221 O THR A 18 -0.695 2.631 0.599 1.00 0.00 O ATOM 222 CB THR A 18 0.952 4.801 1.235 1.00 0.00 C ATOM 223 OG1 THR A 18 1.753 4.940 2.405 1.00 0.00 O ATOM 224 CG2 THR A 18 1.208 6.090 0.452 1.00 0.00 C ATOM 0 H THR A 18 0.394 4.117 3.581 1.00 0.00 H new ATOM 0 HA THR A 18 -1.014 5.608 1.451 1.00 0.00 H new ATOM 0 HB THR A 18 1.152 3.942 0.594 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.795 5.885 2.662 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.238 6.100 0.094 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.528 6.140 -0.398 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.041 6.949 1.101 1.00 0.00 H new ATOM 232 N ILE A 19 -2.576 3.579 1.422 1.00 0.00 N ATOM 233 CA ILE A 19 -3.452 2.524 0.939 1.00 0.00 C ATOM 234 C ILE A 19 -3.108 2.207 -0.516 1.00 0.00 C ATOM 235 O ILE A 19 -2.843 3.112 -1.308 1.00 0.00 O ATOM 236 CB ILE A 19 -4.918 2.905 1.156 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.814 2.257 0.099 1.00 0.00 C ATOM 238 CG2 ILE A 19 -5.089 4.425 1.201 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.560 3.319 -0.712 1.00 0.00 C ATOM 0 H ILE A 19 -3.049 4.329 1.926 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.296 1.608 1.509 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.232 2.518 2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.210 1.643 -0.568 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.531 1.593 0.582 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.140 4.668 1.356 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.497 4.834 2.020 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.752 4.857 0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.190 2.832 -1.457 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.182 3.916 -0.045 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.840 3.966 -1.213 1.00 0.00 H new ATOM 250 N CYS A 20 -3.123 0.919 -0.828 1.00 0.00 N ATOM 251 CA CYS A 20 -2.816 0.472 -2.176 1.00 0.00 C ATOM 252 C CYS A 20 -3.809 1.126 -3.138 1.00 0.00 C ATOM 253 O CYS A 20 -3.606 2.261 -3.567 1.00 0.00 O ATOM 254 CB CYS A 20 -2.837 -1.055 -2.283 1.00 0.00 C ATOM 255 SG CYS A 20 -3.080 -1.701 -3.977 1.00 0.00 S ATOM 0 H CYS A 20 -3.343 0.171 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.803 0.776 -2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.898 -1.446 -1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.633 -1.439 -1.645 1.00 0.00 H new ATOM 259 N LYS A 21 -4.861 0.383 -3.447 1.00 0.00 N ATOM 260 CA LYS A 21 -5.886 0.877 -4.350 1.00 0.00 C ATOM 261 C LYS A 21 -7.208 1.009 -3.591 1.00 0.00 C ATOM 262 O LYS A 21 -7.636 0.075 -2.915 1.00 0.00 O ATOM 263 CB LYS A 21 -5.978 -0.009 -5.594 1.00 0.00 C ATOM 264 CG LYS A 21 -4.634 -0.072 -6.322 1.00 0.00 C ATOM 265 CD LYS A 21 -4.812 0.158 -7.825 1.00 0.00 C ATOM 266 CE LYS A 21 -3.473 0.464 -8.496 1.00 0.00 C ATOM 267 NZ LYS A 21 -2.816 -0.787 -8.936 1.00 0.00 N ATOM 0 H LYS A 21 -5.026 -0.557 -3.088 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.625 1.871 -4.714 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.288 -1.014 -5.307 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.742 0.380 -6.267 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.959 0.680 -5.913 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.169 -1.043 -6.152 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.258 -0.726 -8.281 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.503 0.985 -7.990 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.630 1.120 -9.352 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.825 0.997 -7.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.908 -0.561 -9.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.649 -1.400 -8.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.429 -1.281 -9.616 1.00 0.00 H new ATOM 276 N ARG A 22 -7.818 2.178 -3.728 1.00 0.00 N ATOM 277 CA ARG A 22 -9.082 2.445 -3.064 1.00 0.00 C ATOM 278 C ARG A 22 -10.193 1.585 -3.672 1.00 0.00 C ATOM 279 O ARG A 22 -11.174 2.113 -4.195 1.00 0.00 O ATOM 280 CB ARG A 22 -9.465 3.921 -3.181 1.00 0.00 C ATOM 281 CG ARG A 22 -10.764 4.212 -2.427 1.00 0.00 C ATOM 282 CD ARG A 22 -10.924 3.274 -1.227 1.00 0.00 C ATOM 283 NE ARG A 22 -9.851 3.528 -0.240 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.940 4.432 0.758 1.00 0.00 C ATOM 285 NH1 ARG A 22 -11.055 5.177 0.911 1.00 0.00 N ATOM 286 NH2 ARG A 22 -8.919 4.576 1.584 1.00 0.00 N ATOM 0 H ARG A 22 -7.460 2.951 -4.289 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.962 2.196 -2.010 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.662 4.541 -2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.582 4.188 -4.231 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.767 5.247 -2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.613 4.095 -3.100 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.899 3.426 -0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.886 2.236 -1.558 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.991 2.986 -0.319 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.839 5.059 0.269 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.113 5.858 1.668 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.080 4.009 1.462 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.969 5.255 2.344 1.00 0.00 H new ATOM 296 N ALA A 23 -10.001 0.278 -3.584 1.00 0.00 N ATOM 297 CA ALA A 23 -10.976 -0.658 -4.119 1.00 0.00 C ATOM 298 C ALA A 23 -12.377 -0.060 -3.989 1.00 0.00 C ATOM 299 O ALA A 23 -13.078 0.109 -4.985 1.00 0.00 O ATOM 300 CB ALA A 23 -10.844 -2.000 -3.396 1.00 0.00 C ATOM 0 H ALA A 23 -9.186 -0.156 -3.151 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.794 -0.839 -5.178 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.575 -2.703 -3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.840 -2.397 -3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.023 -1.858 -2.330 1.00 0.00 H new ATOM 306 N ARG A 24 -12.744 0.245 -2.753 1.00 0.00 N ATOM 307 CA ARG A 24 -14.048 0.821 -2.480 1.00 0.00 C ATOM 308 C ARG A 24 -14.422 1.830 -3.567 1.00 0.00 C ATOM 309 O ARG A 24 -15.602 2.078 -3.812 1.00 0.00 O ATOM 310 CB ARG A 24 -14.069 1.519 -1.118 1.00 0.00 C ATOM 311 CG ARG A 24 -14.440 0.537 -0.004 1.00 0.00 C ATOM 312 CD ARG A 24 -14.071 1.101 1.368 1.00 0.00 C ATOM 313 NE ARG A 24 -12.600 1.222 1.487 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.921 1.096 2.647 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.577 0.844 3.800 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.608 1.223 2.638 1.00 0.00 N ATOM 0 H ARG A 24 -12.160 0.104 -1.929 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.773 0.007 -2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.091 1.954 -0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.785 2.340 -1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.509 0.328 -0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.924 -0.410 -0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.537 2.077 1.506 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.455 0.450 2.153 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.066 1.413 0.639 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.592 0.748 3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.057 0.750 4.673 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.120 1.414 1.763 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.081 1.131 3.506 1.00 0.00 H new ATOM 326 N GLY A 25 -13.394 2.386 -4.193 1.00 0.00 N ATOM 327 CA GLY A 25 -13.599 3.362 -5.249 1.00 0.00 C ATOM 328 C GLY A 25 -12.526 3.231 -6.332 1.00 0.00 C ATOM 329 O GLY A 25 -12.843 3.154 -7.518 1.00 0.00 O ATOM 0 H GLY A 25 -12.417 2.178 -3.988 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.586 3.223 -5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.576 4.368 -4.829 1.00 0.00 H new ATOM 333 N ASP A 26 -11.279 3.212 -5.886 1.00 0.00 N ATOM 334 CA ASP A 26 -10.157 3.092 -6.802 1.00 0.00 C ATOM 335 C ASP A 26 -8.901 2.713 -6.016 1.00 0.00 C ATOM 336 O ASP A 26 -8.730 1.557 -5.632 1.00 0.00 O ATOM 337 CB ASP A 26 -9.886 4.417 -7.516 1.00 0.00 C ATOM 338 CG ASP A 26 -9.549 4.294 -9.003 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.418 4.573 -9.427 1.00 0.00 O ATOM 340 OD2 ASP A 26 -10.518 3.885 -9.750 1.00 0.00 O ATOM 0 H ASP A 26 -11.020 3.278 -4.902 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.404 2.328 -7.540 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.763 5.056 -7.409 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.061 4.921 -7.013 1.00 0.00 H new ATOM 345 N ASP A 27 -8.053 3.708 -5.801 1.00 0.00 N ATOM 346 CA ASP A 27 -6.817 3.493 -5.068 1.00 0.00 C ATOM 347 C ASP A 27 -6.270 4.840 -4.593 1.00 0.00 C ATOM 348 O ASP A 27 -6.511 5.869 -5.222 1.00 0.00 O ATOM 349 CB ASP A 27 -5.757 2.839 -5.957 1.00 0.00 C ATOM 350 CG ASP A 27 -4.900 3.814 -6.767 1.00 0.00 C ATOM 351 OD1 ASP A 27 -5.291 4.252 -7.859 1.00 0.00 O ATOM 352 OD2 ASP A 27 -3.772 4.128 -6.226 1.00 0.00 O ATOM 0 H ASP A 27 -8.198 4.665 -6.122 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.034 2.838 -4.224 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.100 2.236 -5.330 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.254 2.156 -6.646 1.00 0.00 H new ATOM 357 N MET A 28 -5.543 4.790 -3.487 1.00 0.00 N ATOM 358 CA MET A 28 -4.960 5.995 -2.920 1.00 0.00 C ATOM 359 C MET A 28 -3.449 6.035 -3.156 1.00 0.00 C ATOM 360 O MET A 28 -2.964 6.832 -3.957 1.00 0.00 O ATOM 361 CB MET A 28 -5.243 6.041 -1.416 1.00 0.00 C ATOM 362 CG MET A 28 -6.748 6.055 -1.142 1.00 0.00 C ATOM 363 SD MET A 28 -7.450 7.607 -1.675 1.00 0.00 S ATOM 364 CE MET A 28 -8.460 7.041 -3.033 1.00 0.00 C ATOM 0 H MET A 28 -5.344 3.935 -2.968 1.00 0.00 H new ATOM 0 HA MET A 28 -5.409 6.859 -3.410 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.789 5.177 -0.930 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.782 6.929 -0.983 1.00 0.00 H new ATOM 0 HG2 MET A 28 -7.229 5.229 -1.666 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.934 5.908 -0.078 1.00 0.00 H new ATOM 0 HE1 MET A 28 -8.523 7.823 -3.790 1.00 0.00 H new ATOM 0 HE2 MET A 28 -8.014 6.147 -3.470 1.00 0.00 H new ATOM 0 HE3 MET A 28 -9.460 6.807 -2.669 1.00 0.00 H new ATOM 372 N ASP A 29 -2.747 5.166 -2.444 1.00 0.00 N ATOM 373 CA ASP A 29 -1.301 5.094 -2.566 1.00 0.00 C ATOM 374 C ASP A 29 -0.848 3.646 -2.359 1.00 0.00 C ATOM 375 O ASP A 29 -1.459 2.719 -2.889 1.00 0.00 O ATOM 376 CB ASP A 29 -0.614 5.959 -1.507 1.00 0.00 C ATOM 377 CG ASP A 29 -1.244 7.336 -1.290 1.00 0.00 C ATOM 378 OD1 ASP A 29 -2.308 7.460 -0.665 1.00 0.00 O ATOM 379 OD2 ASP A 29 -0.588 8.323 -1.800 1.00 0.00 O ATOM 0 H ASP A 29 -3.153 4.506 -1.781 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.028 5.454 -3.558 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.620 5.420 -0.560 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.430 6.094 -1.791 1.00 0.00 H new ATOM 384 N ASP A 30 0.219 3.498 -1.588 1.00 0.00 N ATOM 385 CA ASP A 30 0.760 2.180 -1.305 1.00 0.00 C ATOM 386 C ASP A 30 1.619 2.246 -0.040 1.00 0.00 C ATOM 387 O ASP A 30 2.673 2.882 -0.036 1.00 0.00 O ATOM 388 CB ASP A 30 1.644 1.689 -2.453 1.00 0.00 C ATOM 389 CG ASP A 30 2.458 2.779 -3.153 1.00 0.00 C ATOM 390 OD1 ASP A 30 2.270 3.978 -2.901 1.00 0.00 O ATOM 391 OD2 ASP A 30 3.330 2.348 -4.000 1.00 0.00 O ATOM 0 H ASP A 30 0.723 4.269 -1.151 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.076 1.493 -1.175 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.330 0.935 -2.067 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.013 1.196 -3.193 1.00 0.00 H new ATOM 396 N TYR A 31 1.138 1.583 1.000 1.00 0.00 N ATOM 397 CA TYR A 31 1.849 1.559 2.267 1.00 0.00 C ATOM 398 C TYR A 31 2.256 0.132 2.640 1.00 0.00 C ATOM 399 O TYR A 31 1.903 -0.819 1.947 1.00 0.00 O ATOM 400 CB TYR A 31 0.865 2.087 3.313 1.00 0.00 C ATOM 401 CG TYR A 31 0.389 1.028 4.309 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.472 0.032 3.898 1.00 0.00 C ATOM 403 CD2 TYR A 31 0.822 1.070 5.620 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.920 -0.965 4.837 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.374 0.073 6.557 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.475 -0.895 6.119 1.00 0.00 C ATOM 407 OH TYR A 31 -0.898 -1.837 7.006 1.00 0.00 O ATOM 0 H TYR A 31 0.264 1.058 0.992 1.00 0.00 H new ATOM 0 HA TYR A 31 2.758 2.158 2.209 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.337 2.902 3.862 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.002 2.507 2.802 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.810 -0.001 2.873 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.496 1.850 5.942 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.594 -1.750 4.529 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.705 0.093 7.585 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.499 -1.663 7.884 1.00 0.00 H new ATOM 416 N CYS A 32 2.993 0.030 3.737 1.00 0.00 N ATOM 417 CA CYS A 32 3.452 -1.265 4.211 1.00 0.00 C ATOM 418 C CYS A 32 2.310 -1.924 4.987 1.00 0.00 C ATOM 419 O CYS A 32 1.902 -1.430 6.038 1.00 0.00 O ATOM 420 CB CYS A 32 4.720 -1.140 5.058 1.00 0.00 C ATOM 421 SG CYS A 32 4.662 0.166 6.338 1.00 0.00 S ATOM 0 H CYS A 32 3.283 0.822 4.310 1.00 0.00 H new ATOM 0 HA CYS A 32 3.722 -1.892 3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.911 -2.097 5.544 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.564 -0.944 4.397 1.00 0.00 H new ATOM 425 N ASN A 33 1.826 -3.030 4.441 1.00 0.00 N ATOM 426 CA ASN A 33 0.739 -3.762 5.068 1.00 0.00 C ATOM 427 C ASN A 33 1.316 -4.923 5.881 1.00 0.00 C ATOM 428 O ASN A 33 0.610 -5.884 6.184 1.00 0.00 O ATOM 429 CB ASN A 33 -0.210 -4.344 4.020 1.00 0.00 C ATOM 430 CG ASN A 33 0.488 -5.419 3.185 1.00 0.00 C ATOM 431 OD1 ASN A 33 1.699 -5.560 3.194 1.00 0.00 O ATOM 432 ND2 ASN A 33 -0.342 -6.167 2.462 1.00 0.00 N ATOM 0 H ASN A 33 2.167 -3.437 3.570 1.00 0.00 H new ATOM 0 HA ASN A 33 0.189 -3.070 5.706 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.083 -4.771 4.513 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.569 -3.548 3.368 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.027 -6.911 1.870 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.347 -5.996 2.500 1.00 0.00 H new ATOM 438 N GLY A 34 2.592 -4.796 6.212 1.00 0.00 N ATOM 439 CA GLY A 34 3.271 -5.823 6.984 1.00 0.00 C ATOM 440 C GLY A 34 3.485 -7.086 6.148 1.00 0.00 C ATOM 441 O GLY A 34 3.842 -8.135 6.681 1.00 0.00 O ATOM 0 H GLY A 34 3.174 -3.997 5.960 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.233 -5.445 7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.684 -6.064 7.870 1.00 0.00 H new ATOM 445 N LYS A 35 3.257 -6.944 4.850 1.00 0.00 N ATOM 446 CA LYS A 35 3.421 -8.060 3.935 1.00 0.00 C ATOM 447 C LYS A 35 4.236 -7.605 2.723 1.00 0.00 C ATOM 448 O LYS A 35 5.178 -8.283 2.314 1.00 0.00 O ATOM 449 CB LYS A 35 2.061 -8.660 3.572 1.00 0.00 C ATOM 450 CG LYS A 35 2.228 -9.978 2.812 1.00 0.00 C ATOM 451 CD LYS A 35 0.869 -10.548 2.400 1.00 0.00 C ATOM 452 CE LYS A 35 1.038 -11.828 1.578 1.00 0.00 C ATOM 453 NZ LYS A 35 1.275 -12.987 2.468 1.00 0.00 N ATOM 0 H LYS A 35 2.960 -6.073 4.411 1.00 0.00 H new ATOM 0 HA LYS A 35 3.981 -8.864 4.412 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.481 -8.830 4.479 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.499 -7.953 2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.842 -9.816 1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.754 -10.699 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.274 -10.758 3.289 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.321 -9.807 1.818 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.146 -12.001 0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.873 -11.716 0.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.388 -13.848 1.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.139 -12.826 3.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.465 -13.103 3.111 1.00 0.00 H new ATOM 462 N THR A 36 3.843 -6.461 2.182 1.00 0.00 N ATOM 463 CA THR A 36 4.525 -5.907 1.024 1.00 0.00 C ATOM 464 C THR A 36 4.524 -4.379 1.085 1.00 0.00 C ATOM 465 O THR A 36 3.999 -3.792 2.031 1.00 0.00 O ATOM 466 CB THR A 36 3.854 -6.467 -0.233 1.00 0.00 C ATOM 467 OG1 THR A 36 3.532 -7.811 0.115 1.00 0.00 O ATOM 468 CG2 THR A 36 4.828 -6.607 -1.403 1.00 0.00 C ATOM 0 H THR A 36 3.061 -5.902 2.524 1.00 0.00 H new ATOM 0 HA THR A 36 5.575 -6.199 1.006 1.00 0.00 H new ATOM 0 HB THR A 36 3.029 -5.817 -0.524 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.562 -7.897 0.225 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.301 -7.008 -2.269 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.242 -5.630 -1.651 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.636 -7.283 -1.125 1.00 0.00 H new ATOM 476 N CYS A 37 5.117 -3.778 0.065 1.00 0.00 N ATOM 477 CA CYS A 37 5.191 -2.328 -0.010 1.00 0.00 C ATOM 478 C CYS A 37 4.921 -1.907 -1.455 1.00 0.00 C ATOM 479 O CYS A 37 5.721 -1.193 -2.058 1.00 0.00 O ATOM 480 CB CYS A 37 6.536 -1.804 0.495 1.00 0.00 C ATOM 481 SG CYS A 37 7.964 -2.189 -0.583 1.00 0.00 S ATOM 0 H CYS A 37 5.551 -4.268 -0.717 1.00 0.00 H new ATOM 0 HA CYS A 37 4.436 -1.889 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.468 -0.722 0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.724 -2.220 1.485 1.00 0.00 H new ATOM 485 N ASP A 38 3.790 -2.366 -1.971 1.00 0.00 N ATOM 486 CA ASP A 38 3.404 -2.046 -3.334 1.00 0.00 C ATOM 487 C ASP A 38 1.898 -1.778 -3.385 1.00 0.00 C ATOM 488 O ASP A 38 1.193 -2.338 -4.222 1.00 0.00 O ATOM 489 CB ASP A 38 3.709 -3.209 -4.281 1.00 0.00 C ATOM 490 CG ASP A 38 3.781 -2.836 -5.762 1.00 0.00 C ATOM 491 OD1 ASP A 38 2.782 -2.919 -6.492 1.00 0.00 O ATOM 492 OD2 ASP A 38 4.940 -2.439 -6.169 1.00 0.00 O ATOM 0 H ASP A 38 3.128 -2.958 -1.469 1.00 0.00 H new ATOM 0 HA ASP A 38 3.970 -1.168 -3.646 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.659 -3.656 -3.988 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.943 -3.974 -4.151 1.00 0.00 H new ATOM 497 N CYS A 39 1.451 -0.924 -2.477 1.00 0.00 N ATOM 498 CA CYS A 39 0.042 -0.575 -2.407 1.00 0.00 C ATOM 499 C CYS A 39 -0.622 -1.466 -1.355 1.00 0.00 C ATOM 500 O CYS A 39 -1.827 -1.708 -1.412 1.00 0.00 O ATOM 501 CB CYS A 39 -0.639 -0.697 -3.771 1.00 0.00 C ATOM 502 SG CYS A 39 -1.386 -2.333 -4.112 1.00 0.00 S ATOM 0 H CYS A 39 2.040 -0.463 -1.783 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.063 0.470 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.416 0.064 -3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.094 -0.479 -4.548 1.00 0.00 H new ATOM 506 N PRO A 40 0.215 -1.943 -0.395 1.00 0.00 N ATOM 507 CA PRO A 40 -0.278 -2.802 0.668 1.00 0.00 C ATOM 508 C PRO A 40 -1.064 -1.996 1.704 1.00 0.00 C ATOM 509 O PRO A 40 -0.639 -1.872 2.851 1.00 0.00 O ATOM 510 CB PRO A 40 0.962 -3.464 1.246 1.00 0.00 C ATOM 511 CG PRO A 40 2.137 -2.606 0.803 1.00 0.00 C ATOM 512 CD PRO A 40 1.648 -1.678 -0.296 1.00 0.00 C ATOM 0 HA PRO A 40 -0.983 -3.552 0.310 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.905 -3.518 2.333 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.065 -4.486 0.881 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.528 -2.031 1.642 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.951 -3.232 0.439 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.841 -0.634 -0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.154 -1.881 -1.240 1.00 0.00 H new ATOM 517 N ARG A 41 -2.197 -1.470 1.263 1.00 0.00 N ATOM 518 CA ARG A 41 -3.047 -0.680 2.137 1.00 0.00 C ATOM 519 C ARG A 41 -4.377 -0.370 1.447 1.00 0.00 C ATOM 520 O ARG A 41 -4.947 0.702 1.644 1.00 0.00 O ATOM 521 CB ARG A 41 -2.365 0.633 2.528 1.00 0.00 C ATOM 522 CG ARG A 41 -3.187 1.387 3.576 1.00 0.00 C ATOM 523 CD ARG A 41 -2.305 2.348 4.375 1.00 0.00 C ATOM 524 NE ARG A 41 -2.524 2.149 5.826 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.554 2.682 6.516 1.00 0.00 C ATOM 526 NH1 ARG A 41 -4.470 3.454 5.893 1.00 0.00 N ATOM 527 NH2 ARG A 41 -3.651 2.439 7.810 1.00 0.00 N ATOM 0 H ARG A 41 -2.546 -1.576 0.311 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.230 -1.265 3.039 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.369 0.427 2.921 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.236 1.257 1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.986 1.943 3.086 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.662 0.676 4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.256 2.180 4.131 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.535 3.378 4.102 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.854 1.573 6.336 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.387 3.638 4.893 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.245 3.853 6.422 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.954 1.856 8.273 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.423 2.834 8.347 1.00 0.00 H new ATOM 537 N ASN A 42 -4.833 -1.328 0.654 1.00 0.00 N ATOM 538 CA ASN A 42 -6.085 -1.171 -0.066 1.00 0.00 C ATOM 539 C ASN A 42 -7.112 -2.162 0.484 1.00 0.00 C ATOM 540 O ASN A 42 -7.614 -3.013 -0.248 1.00 0.00 O ATOM 541 CB ASN A 42 -5.903 -1.460 -1.558 1.00 0.00 C ATOM 542 CG ASN A 42 -4.904 -2.597 -1.779 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.211 -2.927 -0.693 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -4.773 -3.141 -2.863 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.358 -2.216 0.494 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.422 -0.142 0.064 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.863 -1.724 -2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.554 -0.561 -2.066 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.337 -2.838 -3.657 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.099 -3.898 -2.975 1.00 0.00 H new ATOM 550 N PRO A 43 -7.402 -2.016 1.805 1.00 0.00 N ATOM 551 CA PRO A 43 -8.360 -2.888 2.463 1.00 0.00 C ATOM 552 C PRO A 43 -9.793 -2.520 2.072 1.00 0.00 C ATOM 553 O PRO A 43 -10.663 -2.398 2.933 1.00 0.00 O ATOM 554 CB PRO A 43 -8.088 -2.721 3.949 1.00 0.00 C ATOM 555 CG PRO A 43 -7.310 -1.423 4.087 1.00 0.00 C ATOM 556 CD PRO A 43 -6.826 -1.019 2.704 1.00 0.00 C ATOM 0 HA PRO A 43 -8.252 -3.932 2.167 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.019 -2.680 4.514 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.515 -3.563 4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.941 -0.643 4.513 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.465 -1.554 4.763 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.159 -0.014 2.446 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.737 -1.018 2.650 1.00 0.00 H new ATOM 561 N HIS A 44 -9.995 -2.355 0.773 1.00 0.00 N ATOM 562 CA HIS A 44 -11.307 -2.005 0.258 1.00 0.00 C ATOM 563 C HIS A 44 -11.909 -3.207 -0.472 1.00 0.00 C ATOM 564 O HIS A 44 -11.605 -4.352 -0.145 1.00 0.00 O ATOM 565 CB HIS A 44 -11.230 -0.755 -0.622 1.00 0.00 C ATOM 566 CG HIS A 44 -9.922 -0.007 -0.513 1.00 0.00 C ATOM 567 ND1 HIS A 44 -9.202 0.076 0.666 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.212 0.688 -1.448 1.00 0.00 C ATOM 569 CE1 HIS A 44 -8.111 0.792 0.440 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.119 1.171 -0.870 1.00 0.00 N ATOM 0 H HIS A 44 -9.271 -2.457 0.062 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.971 -1.756 1.085 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.386 -1.045 -1.661 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -12.045 -0.083 -0.353 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -9.467 -0.343 1.557 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.492 0.822 -2.482 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.349 1.033 1.166 1.00 0.00 H new ATOM 577 N LYS A 45 -12.754 -2.903 -1.447 1.00 0.00 N ATOM 578 CA LYS A 45 -13.404 -3.944 -2.226 1.00 0.00 C ATOM 579 C LYS A 45 -12.816 -5.304 -1.840 1.00 0.00 C ATOM 580 O LYS A 45 -13.466 -6.095 -1.160 1.00 0.00 O ATOM 581 CB LYS A 45 -13.306 -3.634 -3.721 1.00 0.00 C ATOM 582 CG LYS A 45 -14.017 -2.321 -4.056 1.00 0.00 C ATOM 583 CD LYS A 45 -15.513 -2.549 -4.283 1.00 0.00 C ATOM 584 CE LYS A 45 -16.166 -1.316 -4.910 1.00 0.00 C ATOM 585 NZ LYS A 45 -17.619 -1.531 -5.082 1.00 0.00 N ATOM 0 H LYS A 45 -13.003 -1.951 -1.715 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.470 -3.980 -2.001 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.258 -3.570 -4.015 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.749 -4.448 -4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.873 -1.608 -3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.573 -1.881 -4.949 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.659 -3.412 -4.933 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.998 -2.779 -3.334 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.994 -0.445 -4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.707 -1.105 -5.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.047 -0.685 -5.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.778 -2.350 -5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -18.056 -1.710 -4.155 1.00 0.00 H new ATOM 594 N GLY A 46 -11.591 -5.533 -2.293 1.00 0.00 N ATOM 595 CA GLY A 46 -10.909 -6.784 -2.005 1.00 0.00 C ATOM 596 C GLY A 46 -9.465 -6.749 -2.509 1.00 0.00 C ATOM 597 O GLY A 46 -8.937 -7.763 -2.963 1.00 0.00 O ATOM 0 H GLY A 46 -11.054 -4.874 -2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -10.919 -6.969 -0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.442 -7.610 -2.475 1.00 0.00 H new ATOM 601 N PRO A 47 -8.851 -5.540 -2.412 1.00 0.00 N ATOM 602 CA PRO A 47 -7.478 -5.359 -2.853 1.00 0.00 C ATOM 603 C PRO A 47 -6.497 -5.978 -1.855 1.00 0.00 C ATOM 604 O PRO A 47 -6.437 -7.198 -1.713 1.00 0.00 O ATOM 605 CB PRO A 47 -7.306 -3.856 -3.001 1.00 0.00 C ATOM 606 CG PRO A 47 -8.433 -3.227 -2.197 1.00 0.00 C ATOM 607 CD PRO A 47 -9.445 -4.316 -1.880 1.00 0.00 C ATOM 0 HA PRO A 47 -7.269 -5.864 -3.796 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.333 -3.535 -2.627 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.359 -3.558 -4.048 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.046 -2.786 -1.278 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.903 -2.423 -2.763 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.619 -4.394 -0.807 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.409 -4.109 -2.345 1.00 0.00 H new ATOM 612 N ALA A 48 -5.751 -5.107 -1.191 1.00 0.00 N ATOM 613 CA ALA A 48 -4.774 -5.553 -0.211 1.00 0.00 C ATOM 614 C ALA A 48 -3.480 -5.942 -0.928 1.00 0.00 C ATOM 615 O ALA A 48 -3.502 -6.730 -1.874 1.00 0.00 O ATOM 616 CB ALA A 48 -5.359 -6.708 0.604 1.00 0.00 C ATOM 0 H ALA A 48 -5.803 -4.096 -1.312 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.536 -4.750 0.486 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.627 -7.042 1.339 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.260 -6.372 1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.608 -7.534 -0.062 1.00 0.00 H new ATOM 622 N THR A 49 -2.383 -5.372 -0.452 1.00 0.00 N ATOM 623 CA THR A 49 -1.082 -5.650 -1.035 1.00 0.00 C ATOM 624 C THR A 49 -0.012 -5.724 0.056 1.00 0.00 C ATOM 625 O THR A 49 0.783 -6.662 0.091 1.00 0.00 O ATOM 626 CB THR A 49 -0.799 -4.580 -2.091 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.265 -5.160 -3.307 1.00 0.00 O ATOM 628 CG2 THR A 49 0.698 -4.372 -2.329 1.00 0.00 C ATOM 0 H THR A 49 -2.369 -4.719 0.331 1.00 0.00 H new ATOM 0 HA THR A 49 -1.069 -6.623 -1.525 1.00 0.00 H new ATOM 0 HB THR A 49 -1.252 -3.638 -1.782 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.410 -4.454 -3.971 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.842 -3.602 -3.087 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.174 -4.060 -1.400 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.145 -5.306 -2.670 1.00 0.00 H new