USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 327 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 ASN : amide:sc= -1.9 K(o=-1.9,f=-2.7) USER MOD Set 2.1: A 1 LYS NZ :NH3+ -179:sc= -1.92 (180deg=-1.81) USER MOD Set 2.2: A 14 ASN :FLIP amide:sc= -0.999 F(o=-4.7!,f=-3.7) USER MOD Set 2.3: A 46 LYS NZ :NH3+ 147:sc= -0.824 (180deg=-2.18!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -89:sc= 0.635 USER MOD Single : A 6 ASN : amide:sc= -2.1 K(o=-2.1,f=-2.7) USER MOD Single : A 8 THR OG1 : rot -91:sc= 0.0409 USER MOD Single : A 13 TYR OH : rot -39:sc= -3.03 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.158 USER MOD Single : A 28 SER OG : rot -14:sc= 0.922 USER MOD Single : A 30 SER OG : rot 126:sc= 0.428 USER MOD Single : A 33 LYS NZ :NH3+ -145:sc= -0.108 (180deg=-1.69!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 68:sc= 0.484 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.237 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.004 2.022 -0.904 1.00 0.00 N ATOM 2 CA LYS A 1 -7.190 1.509 -2.036 1.00 0.00 C ATOM 3 C LYS A 1 -5.708 1.480 -1.682 1.00 0.00 C ATOM 4 O LYS A 1 -5.056 0.442 -1.785 1.00 0.00 O ATOM 5 CB LYS A 1 -7.424 2.410 -3.252 1.00 0.00 C ATOM 6 CG LYS A 1 -7.921 1.663 -4.478 1.00 0.00 C ATOM 7 CD LYS A 1 -6.974 0.540 -4.871 1.00 0.00 C ATOM 8 CE LYS A 1 -5.611 1.076 -5.280 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.982 0.242 -6.344 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.008 2.030 -1.174 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.873 1.407 -0.076 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.701 2.989 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.494 0.486 -2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.148 3.181 -2.988 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.493 2.919 -3.500 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.911 1.252 -4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.027 2.359 -5.311 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.859 -0.149 -4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.405 -0.028 -5.695 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.716 2.101 -5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.957 1.107 -4.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.047 0.631 -6.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.874 -0.734 -6.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.585 0.247 -7.191 1.00 0.00 H new ATOM 25 N SER A 2 -5.184 2.631 -1.268 1.00 0.00 N ATOM 26 CA SER A 2 -3.775 2.755 -0.900 1.00 0.00 C ATOM 27 C SER A 2 -2.893 2.837 -2.141 1.00 0.00 C ATOM 28 O SER A 2 -3.335 2.545 -3.251 1.00 0.00 O ATOM 29 CB SER A 2 -3.337 1.583 -0.013 1.00 0.00 C ATOM 30 OG SER A 2 -2.795 0.525 -0.785 1.00 0.00 O ATOM 0 H SER A 2 -5.717 3.496 -1.178 1.00 0.00 H new ATOM 0 HA SER A 2 -3.659 3.679 -0.334 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.595 1.927 0.707 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.191 1.218 0.558 1.00 0.00 H new ATOM 0 HG SER A 2 -3.513 -0.087 -1.051 1.00 0.00 H new ATOM 36 N CYS A 3 -1.643 3.238 -1.941 1.00 0.00 N ATOM 37 CA CYS A 3 -0.693 3.364 -3.042 1.00 0.00 C ATOM 38 C CYS A 3 0.597 2.618 -2.736 1.00 0.00 C ATOM 39 O CYS A 3 1.121 2.699 -1.628 1.00 0.00 O ATOM 40 CB CYS A 3 -0.381 4.838 -3.317 1.00 0.00 C ATOM 41 SG CYS A 3 0.796 5.110 -4.679 1.00 0.00 S ATOM 0 H CYS A 3 -1.263 3.482 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.151 2.924 -3.928 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.311 5.358 -3.546 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.021 5.288 -2.409 1.00 0.00 H new ATOM 46 N CYS A 4 1.112 1.902 -3.729 1.00 0.00 N ATOM 47 CA CYS A 4 2.350 1.151 -3.568 1.00 0.00 C ATOM 48 C CYS A 4 3.229 1.311 -4.803 1.00 0.00 C ATOM 49 O CYS A 4 2.741 1.249 -5.931 1.00 0.00 O ATOM 50 CB CYS A 4 2.053 -0.326 -3.329 1.00 0.00 C ATOM 51 SG CYS A 4 3.388 -1.219 -2.470 1.00 0.00 S ATOM 0 H CYS A 4 0.690 1.826 -4.655 1.00 0.00 H new ATOM 0 HA CYS A 4 2.881 1.546 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.137 -0.412 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.865 -0.808 -4.288 1.00 0.00 H new ATOM 56 N PRO A 5 4.536 1.542 -4.615 1.00 0.00 N ATOM 57 CA PRO A 5 5.456 1.732 -5.734 1.00 0.00 C ATOM 58 C PRO A 5 5.716 0.457 -6.535 1.00 0.00 C ATOM 59 O PRO A 5 6.187 0.524 -7.671 1.00 0.00 O ATOM 60 CB PRO A 5 6.747 2.206 -5.062 1.00 0.00 C ATOM 61 CG PRO A 5 6.672 1.671 -3.674 1.00 0.00 C ATOM 62 CD PRO A 5 5.215 1.662 -3.310 1.00 0.00 C ATOM 0 HA PRO A 5 5.046 2.432 -6.462 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.626 1.829 -5.584 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.817 3.294 -5.063 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.094 0.667 -3.620 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.242 2.294 -2.985 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.971 0.828 -2.652 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.926 2.575 -2.789 1.00 0.00 H new ATOM 70 N ASN A 6 5.420 -0.702 -5.952 1.00 0.00 N ATOM 71 CA ASN A 6 5.647 -1.967 -6.647 1.00 0.00 C ATOM 72 C ASN A 6 4.737 -3.070 -6.120 1.00 0.00 C ATOM 73 O ASN A 6 4.317 -3.047 -4.963 1.00 0.00 O ATOM 74 CB ASN A 6 7.111 -2.392 -6.506 1.00 0.00 C ATOM 75 CG ASN A 6 8.070 -1.363 -7.072 1.00 0.00 C ATOM 76 OD1 ASN A 6 8.533 -0.473 -6.359 1.00 0.00 O ATOM 77 ND2 ASN A 6 8.372 -1.480 -8.359 1.00 0.00 N ATOM 0 H ASN A 6 5.028 -0.792 -5.015 1.00 0.00 H new ATOM 0 HA ASN A 6 5.412 -1.811 -7.700 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.339 -2.556 -5.453 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.261 -3.343 -7.016 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.012 -0.816 -8.795 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.964 -2.234 -8.912 1.00 0.00 H new ATOM 84 N THR A 7 4.446 -4.042 -6.980 1.00 0.00 N ATOM 85 CA THR A 7 3.591 -5.165 -6.610 1.00 0.00 C ATOM 86 C THR A 7 4.146 -5.888 -5.388 1.00 0.00 C ATOM 87 O THR A 7 3.391 -6.345 -4.529 1.00 0.00 O ATOM 88 CB THR A 7 3.462 -6.141 -7.780 1.00 0.00 C ATOM 89 OG1 THR A 7 2.657 -7.250 -7.421 1.00 0.00 O ATOM 90 CG2 THR A 7 4.792 -6.676 -8.263 1.00 0.00 C ATOM 0 H THR A 7 4.791 -4.074 -7.939 1.00 0.00 H new ATOM 0 HA THR A 7 2.604 -4.774 -6.362 1.00 0.00 H new ATOM 0 HB THR A 7 3.006 -5.566 -8.586 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.585 -7.862 -8.183 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.628 -7.362 -9.094 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.419 -5.848 -8.594 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.289 -7.204 -7.449 1.00 0.00 H new ATOM 98 N THR A 8 5.472 -5.985 -5.312 1.00 0.00 N ATOM 99 CA THR A 8 6.124 -6.648 -4.188 1.00 0.00 C ATOM 100 C THR A 8 5.643 -6.063 -2.866 1.00 0.00 C ATOM 101 O THR A 8 5.594 -6.756 -1.850 1.00 0.00 O ATOM 102 CB THR A 8 7.642 -6.511 -4.289 1.00 0.00 C ATOM 103 OG1 THR A 8 7.996 -5.269 -4.870 1.00 0.00 O ATOM 104 CG2 THR A 8 8.290 -7.605 -5.110 1.00 0.00 C ATOM 0 H THR A 8 6.113 -5.614 -6.014 1.00 0.00 H new ATOM 0 HA THR A 8 5.861 -7.705 -4.223 1.00 0.00 H new ATOM 0 HB THR A 8 8.007 -6.586 -3.265 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.074 -5.373 -5.841 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.368 -7.447 -5.141 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.078 -8.574 -4.657 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.891 -7.584 -6.124 1.00 0.00 H new ATOM 112 N GLY A 9 5.272 -4.788 -2.893 1.00 0.00 N ATOM 113 CA GLY A 9 4.780 -4.135 -1.699 1.00 0.00 C ATOM 114 C GLY A 9 3.279 -4.252 -1.600 1.00 0.00 C ATOM 115 O GLY A 9 2.731 -4.479 -0.521 1.00 0.00 O ATOM 0 H GLY A 9 5.304 -4.196 -3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.242 -4.582 -0.819 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.067 -3.083 -1.711 1.00 0.00 H new ATOM 119 N ARG A 10 2.614 -4.122 -2.745 1.00 0.00 N ATOM 120 CA ARG A 10 1.164 -4.237 -2.808 1.00 0.00 C ATOM 121 C ARG A 10 0.721 -5.523 -2.118 1.00 0.00 C ATOM 122 O ARG A 10 -0.306 -5.560 -1.447 1.00 0.00 O ATOM 123 CB ARG A 10 0.703 -4.231 -4.270 1.00 0.00 C ATOM 124 CG ARG A 10 -0.729 -4.704 -4.477 1.00 0.00 C ATOM 125 CD ARG A 10 -1.653 -3.553 -4.830 1.00 0.00 C ATOM 126 NE ARG A 10 -1.744 -3.351 -6.271 1.00 0.00 N ATOM 127 CZ ARG A 10 -2.518 -4.078 -7.075 1.00 0.00 C ATOM 128 NH1 ARG A 10 -3.265 -5.058 -6.582 1.00 0.00 N ATOM 129 NH2 ARG A 10 -2.545 -3.824 -8.376 1.00 0.00 N ATOM 0 H ARG A 10 3.060 -3.936 -3.643 1.00 0.00 H new ATOM 0 HA ARG A 10 0.712 -3.387 -2.296 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.800 -3.220 -4.665 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.371 -4.866 -4.852 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.755 -5.449 -5.272 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.086 -5.193 -3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.647 -3.749 -4.427 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.292 -2.640 -4.357 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.182 -2.609 -6.688 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.249 -5.258 -5.582 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.856 -5.611 -7.203 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.973 -3.072 -8.761 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.138 -4.381 -8.992 1.00 0.00 H new ATOM 143 N ASN A 11 1.513 -6.574 -2.294 1.00 0.00 N ATOM 144 CA ASN A 11 1.220 -7.861 -1.699 1.00 0.00 C ATOM 145 C ASN A 11 1.184 -7.771 -0.183 1.00 0.00 C ATOM 146 O ASN A 11 0.160 -8.047 0.425 1.00 0.00 O ATOM 147 CB ASN A 11 2.261 -8.884 -2.143 1.00 0.00 C ATOM 148 CG ASN A 11 2.566 -8.802 -3.627 1.00 0.00 C ATOM 149 OD1 ASN A 11 1.718 -8.402 -4.425 1.00 0.00 O ATOM 150 ND2 ASN A 11 3.781 -9.183 -4.004 1.00 0.00 N ATOM 0 H ASN A 11 2.368 -6.554 -2.849 1.00 0.00 H new ATOM 0 HA ASN A 11 0.234 -8.179 -2.038 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.180 -8.730 -1.578 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.905 -9.886 -1.904 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.043 -9.151 -4.989 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.452 -9.508 -3.308 1.00 0.00 H new ATOM 157 N ILE A 12 2.298 -7.387 0.427 1.00 0.00 N ATOM 158 CA ILE A 12 2.352 -7.278 1.881 1.00 0.00 C ATOM 159 C ILE A 12 1.274 -6.342 2.401 1.00 0.00 C ATOM 160 O ILE A 12 0.586 -6.660 3.363 1.00 0.00 O ATOM 161 CB ILE A 12 3.739 -6.807 2.368 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.799 -7.859 2.042 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.719 -6.521 3.865 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.465 -7.651 0.701 1.00 0.00 C ATOM 0 H ILE A 12 3.166 -7.149 -0.053 1.00 0.00 H new ATOM 0 HA ILE A 12 2.173 -8.276 2.281 1.00 0.00 H new ATOM 0 HB ILE A 12 3.989 -5.882 1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.560 -7.849 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.337 -8.846 2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.707 -6.191 4.186 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.989 -5.740 4.076 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.447 -7.428 4.405 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.205 -8.434 0.537 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.714 -7.690 -0.088 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.957 -6.678 0.686 1.00 0.00 H new ATOM 176 N TYR A 13 1.119 -5.200 1.754 1.00 0.00 N ATOM 177 CA TYR A 13 0.112 -4.234 2.144 1.00 0.00 C ATOM 178 C TYR A 13 -1.276 -4.863 2.060 1.00 0.00 C ATOM 179 O TYR A 13 -2.093 -4.742 2.979 1.00 0.00 O ATOM 180 CB TYR A 13 0.206 -3.031 1.214 1.00 0.00 C ATOM 181 CG TYR A 13 -0.114 -1.704 1.861 1.00 0.00 C ATOM 182 CD1 TYR A 13 0.854 -1.009 2.572 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.377 -1.137 1.750 1.00 0.00 C ATOM 184 CE1 TYR A 13 0.575 0.211 3.155 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.665 0.083 2.331 1.00 0.00 C ATOM 186 CZ TYR A 13 -0.684 0.753 3.032 1.00 0.00 C ATOM 187 OH TYR A 13 -0.963 1.968 3.611 1.00 0.00 O ATOM 0 H TYR A 13 1.683 -4.920 0.951 1.00 0.00 H new ATOM 0 HA TYR A 13 0.280 -3.916 3.173 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.214 -2.985 0.803 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.473 -3.184 0.375 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.844 -1.430 2.671 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.147 -1.658 1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.341 0.737 3.705 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.653 0.510 2.237 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.521 2.024 4.484 1.00 0.00 H new ATOM 197 N ASN A 14 -1.527 -5.542 0.944 1.00 0.00 N ATOM 198 CA ASN A 14 -2.797 -6.199 0.706 1.00 0.00 C ATOM 199 C ASN A 14 -3.046 -7.322 1.710 1.00 0.00 C ATOM 200 O ASN A 14 -4.040 -7.295 2.439 1.00 0.00 O ATOM 201 CB ASN A 14 -2.831 -6.744 -0.718 1.00 0.00 C ATOM 202 CG ASN A 14 -3.286 -5.703 -1.725 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.600 -4.563 -1.753 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -4.243 -5.919 -2.469 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.854 -5.649 0.185 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.591 -5.464 0.835 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.838 -7.101 -0.992 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.501 -7.603 -0.760 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.741 -6.807 -2.414 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.538 -5.210 -3.140 1.00 0.00 H new ATOM 211 N THR A 15 -2.152 -8.312 1.758 1.00 0.00 N ATOM 212 CA THR A 15 -2.325 -9.418 2.694 1.00 0.00 C ATOM 213 C THR A 15 -2.348 -8.899 4.122 1.00 0.00 C ATOM 214 O THR A 15 -3.171 -9.318 4.934 1.00 0.00 O ATOM 215 CB THR A 15 -1.234 -10.477 2.528 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.171 -11.313 3.669 1.00 0.00 O ATOM 217 CG2 THR A 15 0.146 -9.901 2.309 1.00 0.00 C ATOM 0 H THR A 15 -1.319 -8.369 1.172 1.00 0.00 H new ATOM 0 HA THR A 15 -3.280 -9.894 2.472 1.00 0.00 H new ATOM 0 HB THR A 15 -1.517 -11.037 1.637 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.469 -11.985 3.544 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.866 -10.712 2.200 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.147 -9.291 1.405 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.422 -9.283 3.163 1.00 0.00 H new ATOM 225 N CYS A 16 -1.458 -7.958 4.419 1.00 0.00 N ATOM 226 CA CYS A 16 -1.401 -7.357 5.743 1.00 0.00 C ATOM 227 C CYS A 16 -2.799 -6.926 6.162 1.00 0.00 C ATOM 228 O CYS A 16 -3.311 -7.344 7.201 1.00 0.00 O ATOM 229 CB CYS A 16 -0.456 -6.155 5.722 1.00 0.00 C ATOM 230 SG CYS A 16 -0.682 -4.978 7.092 1.00 0.00 S ATOM 0 H CYS A 16 -0.768 -7.597 3.761 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.024 -8.085 6.462 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.571 -6.519 5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.589 -5.623 4.780 1.00 0.00 H new ATOM 235 N ARG A 17 -3.419 -6.102 5.324 1.00 0.00 N ATOM 236 CA ARG A 17 -4.768 -5.626 5.586 1.00 0.00 C ATOM 237 C ARG A 17 -5.735 -6.804 5.681 1.00 0.00 C ATOM 238 O ARG A 17 -6.687 -6.781 6.464 1.00 0.00 O ATOM 239 CB ARG A 17 -5.212 -4.673 4.476 1.00 0.00 C ATOM 240 CG ARG A 17 -5.161 -3.207 4.875 1.00 0.00 C ATOM 241 CD ARG A 17 -6.511 -2.717 5.370 1.00 0.00 C ATOM 242 NE ARG A 17 -6.757 -3.100 6.759 1.00 0.00 N ATOM 243 CZ ARG A 17 -7.934 -2.970 7.366 1.00 0.00 C ATOM 244 NH1 ARG A 17 -8.975 -2.469 6.712 1.00 0.00 N ATOM 245 NH2 ARG A 17 -8.071 -3.344 8.631 1.00 0.00 N ATOM 0 H ARG A 17 -3.007 -5.751 4.459 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.772 -5.091 6.536 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.578 -4.825 3.603 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.230 -4.925 4.178 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.413 -3.067 5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.846 -2.607 4.021 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.558 -1.632 5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.299 -3.124 4.737 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.981 -3.490 7.294 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.875 -2.181 5.739 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.875 -2.372 7.183 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.275 -3.731 9.138 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.973 -3.245 9.097 1.00 0.00 H new ATOM 259 N LEU A 18 -5.477 -7.835 4.880 1.00 0.00 N ATOM 260 CA LEU A 18 -6.315 -9.024 4.870 1.00 0.00 C ATOM 261 C LEU A 18 -6.319 -9.696 6.241 1.00 0.00 C ATOM 262 O LEU A 18 -7.244 -10.437 6.577 1.00 0.00 O ATOM 263 CB LEU A 18 -5.828 -9.996 3.777 1.00 0.00 C ATOM 264 CG LEU A 18 -5.135 -11.264 4.272 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.147 -12.245 4.852 1.00 0.00 C ATOM 266 CD2 LEU A 18 -4.342 -11.918 3.148 1.00 0.00 C ATOM 0 H LEU A 18 -4.692 -7.868 4.230 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.341 -8.732 4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.685 -10.287 3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.140 -9.461 3.123 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.441 -10.982 5.064 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.629 -13.140 5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.666 -11.779 5.690 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.870 -12.518 4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.856 -12.819 3.522 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.016 -12.181 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.586 -11.223 2.784 1.00 0.00 H new ATOM 278 N GLY A 19 -5.284 -9.432 7.027 1.00 0.00 N ATOM 279 CA GLY A 19 -5.190 -10.019 8.347 1.00 0.00 C ATOM 280 C GLY A 19 -5.482 -9.021 9.448 1.00 0.00 C ATOM 281 O GLY A 19 -5.075 -9.215 10.593 1.00 0.00 O ATOM 0 H GLY A 19 -4.508 -8.821 6.773 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.889 -10.852 8.421 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.190 -10.429 8.488 1.00 0.00 H new ATOM 285 N GLY A 20 -6.187 -7.947 9.103 1.00 0.00 N ATOM 286 CA GLY A 20 -6.513 -6.938 10.089 1.00 0.00 C ATOM 287 C GLY A 20 -5.283 -6.203 10.584 1.00 0.00 C ATOM 288 O GLY A 20 -4.988 -6.202 11.779 1.00 0.00 O ATOM 0 H GLY A 20 -6.536 -7.760 8.163 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.212 -6.222 9.657 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.018 -7.407 10.933 1.00 0.00 H new ATOM 292 N GLY A 21 -4.571 -5.574 9.658 1.00 0.00 N ATOM 293 CA GLY A 21 -3.380 -4.834 10.004 1.00 0.00 C ATOM 294 C GLY A 21 -3.412 -3.434 9.438 1.00 0.00 C ATOM 295 O GLY A 21 -3.562 -3.247 8.231 1.00 0.00 O ATOM 0 H GLY A 21 -4.803 -5.566 8.665 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.283 -4.787 11.089 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.502 -5.359 9.628 1.00 0.00 H new ATOM 299 N SER A 22 -3.285 -2.452 10.318 1.00 0.00 N ATOM 300 CA SER A 22 -3.309 -1.045 9.921 1.00 0.00 C ATOM 301 C SER A 22 -2.524 -0.820 8.637 1.00 0.00 C ATOM 302 O SER A 22 -1.626 -1.591 8.303 1.00 0.00 O ATOM 303 CB SER A 22 -2.744 -0.162 11.035 1.00 0.00 C ATOM 304 OG SER A 22 -2.678 -0.865 12.264 1.00 0.00 O ATOM 0 H SER A 22 -3.163 -2.602 11.320 1.00 0.00 H new ATOM 0 HA SER A 22 -4.349 -0.772 9.741 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.749 0.185 10.758 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.369 0.723 11.153 1.00 0.00 H new ATOM 0 HG SER A 22 -2.312 -0.278 12.958 1.00 0.00 H new ATOM 310 N ARG A 23 -2.874 0.236 7.921 1.00 0.00 N ATOM 311 CA ARG A 23 -2.210 0.563 6.670 1.00 0.00 C ATOM 312 C ARG A 23 -0.755 0.943 6.907 1.00 0.00 C ATOM 313 O ARG A 23 0.109 0.695 6.068 1.00 0.00 O ATOM 314 CB ARG A 23 -2.950 1.704 5.971 1.00 0.00 C ATOM 315 CG ARG A 23 -3.704 1.266 4.725 1.00 0.00 C ATOM 316 CD ARG A 23 -5.074 1.922 4.642 1.00 0.00 C ATOM 317 NE ARG A 23 -5.435 2.262 3.268 1.00 0.00 N ATOM 318 CZ ARG A 23 -6.472 3.031 2.943 1.00 0.00 C ATOM 319 NH1 ARG A 23 -7.252 3.540 3.888 1.00 0.00 N ATOM 320 NH2 ARG A 23 -6.730 3.291 1.669 1.00 0.00 N ATOM 0 H ARG A 23 -3.617 0.883 8.186 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.227 -0.319 6.030 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.653 2.153 6.672 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.233 2.478 5.698 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.123 1.521 3.839 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.818 0.182 4.730 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.824 1.249 5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.081 2.825 5.253 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.859 1.888 2.514 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.059 3.343 4.870 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.045 4.128 3.633 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.134 2.902 0.938 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.524 3.880 1.419 1.00 0.00 H new ATOM 334 N GLU A 24 -0.501 1.552 8.053 1.00 0.00 N ATOM 335 CA GLU A 24 0.843 1.979 8.415 1.00 0.00 C ATOM 336 C GLU A 24 1.741 0.788 8.725 1.00 0.00 C ATOM 337 O GLU A 24 2.914 0.772 8.349 1.00 0.00 O ATOM 338 CB GLU A 24 0.788 2.930 9.612 1.00 0.00 C ATOM 339 CG GLU A 24 -0.478 3.769 9.656 1.00 0.00 C ATOM 340 CD GLU A 24 -0.331 5.009 10.516 1.00 0.00 C ATOM 341 OE1 GLU A 24 -0.158 4.862 11.745 1.00 0.00 O ATOM 342 OE2 GLU A 24 -0.391 6.127 9.962 1.00 0.00 O ATOM 0 H GLU A 24 -1.212 1.763 8.753 1.00 0.00 H new ATOM 0 HA GLU A 24 1.271 2.504 7.561 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.863 2.350 10.532 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.653 3.592 9.581 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.748 4.065 8.642 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.298 3.162 10.039 1.00 0.00 H new ATOM 349 N ARG A 25 1.193 -0.211 9.411 1.00 0.00 N ATOM 350 CA ARG A 25 1.964 -1.399 9.759 1.00 0.00 C ATOM 351 C ARG A 25 2.563 -2.033 8.510 1.00 0.00 C ATOM 352 O ARG A 25 3.755 -2.336 8.464 1.00 0.00 O ATOM 353 CB ARG A 25 1.083 -2.412 10.493 1.00 0.00 C ATOM 354 CG ARG A 25 1.829 -3.664 10.928 1.00 0.00 C ATOM 355 CD ARG A 25 1.320 -4.180 12.264 1.00 0.00 C ATOM 356 NE ARG A 25 2.156 -5.257 12.789 1.00 0.00 N ATOM 357 CZ ARG A 25 3.391 -5.079 13.250 1.00 0.00 C ATOM 358 NH1 ARG A 25 3.938 -3.868 13.255 1.00 0.00 N ATOM 359 NH2 ARG A 25 4.083 -6.113 13.710 1.00 0.00 N ATOM 0 H ARG A 25 0.226 -0.222 9.734 1.00 0.00 H new ATOM 0 HA ARG A 25 2.777 -1.098 10.420 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.649 -1.934 11.371 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.256 -2.699 9.844 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.714 -4.439 10.170 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.894 -3.446 11.003 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.291 -3.360 12.982 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.297 -4.538 12.148 1.00 0.00 H new ATOM 0 HE ARG A 25 1.770 -6.201 12.803 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.410 -3.069 12.904 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.885 -3.738 13.610 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.668 -7.045 13.710 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.030 -5.976 14.063 1.00 0.00 H new ATOM 373 N CYS A 26 1.729 -2.215 7.494 1.00 0.00 N ATOM 374 CA CYS A 26 2.182 -2.795 6.234 1.00 0.00 C ATOM 375 C CYS A 26 3.077 -1.809 5.501 1.00 0.00 C ATOM 376 O CYS A 26 4.077 -2.193 4.896 1.00 0.00 O ATOM 377 CB CYS A 26 1.006 -3.202 5.332 1.00 0.00 C ATOM 378 SG CYS A 26 -0.630 -3.192 6.138 1.00 0.00 S ATOM 0 H CYS A 26 0.739 -1.971 7.516 1.00 0.00 H new ATOM 0 HA CYS A 26 2.745 -3.698 6.472 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.976 -2.528 4.476 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.196 -4.203 4.944 1.00 0.00 H new ATOM 383 N ALA A 27 2.713 -0.530 5.564 1.00 0.00 N ATOM 384 CA ALA A 27 3.488 0.515 4.910 1.00 0.00 C ATOM 385 C ALA A 27 4.957 0.409 5.297 1.00 0.00 C ATOM 386 O ALA A 27 5.841 0.468 4.443 1.00 0.00 O ATOM 387 CB ALA A 27 2.930 1.888 5.262 1.00 0.00 C ATOM 0 H ALA A 27 1.887 -0.196 6.061 1.00 0.00 H new ATOM 0 HA ALA A 27 3.412 0.383 3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.520 2.659 4.766 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.894 1.955 4.931 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.977 2.034 6.341 1.00 0.00 H new ATOM 393 N SER A 28 5.212 0.236 6.591 1.00 0.00 N ATOM 394 CA SER A 28 6.573 0.098 7.083 1.00 0.00 C ATOM 395 C SER A 28 7.161 -1.239 6.642 1.00 0.00 C ATOM 396 O SER A 28 8.374 -1.378 6.488 1.00 0.00 O ATOM 397 CB SER A 28 6.602 0.207 8.608 1.00 0.00 C ATOM 398 OG SER A 28 5.788 -0.784 9.208 1.00 0.00 O ATOM 0 H SER A 28 4.494 0.189 7.314 1.00 0.00 H new ATOM 0 HA SER A 28 7.176 0.903 6.664 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.627 0.103 8.963 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.258 1.196 8.911 1.00 0.00 H new ATOM 0 HG SER A 28 5.211 -1.189 8.528 1.00 0.00 H new ATOM 404 N LEU A 29 6.284 -2.219 6.440 1.00 0.00 N ATOM 405 CA LEU A 29 6.696 -3.552 6.016 1.00 0.00 C ATOM 406 C LEU A 29 7.195 -3.540 4.573 1.00 0.00 C ATOM 407 O LEU A 29 8.339 -3.901 4.298 1.00 0.00 O ATOM 408 CB LEU A 29 5.526 -4.530 6.152 1.00 0.00 C ATOM 409 CG LEU A 29 5.890 -5.918 6.682 1.00 0.00 C ATOM 410 CD1 LEU A 29 6.710 -6.688 5.657 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.645 -5.803 7.998 1.00 0.00 C ATOM 0 H LEU A 29 5.277 -2.112 6.564 1.00 0.00 H new ATOM 0 HA LEU A 29 7.515 -3.874 6.659 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.782 -4.090 6.816 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.055 -4.644 5.176 1.00 0.00 H new ATOM 0 HG LEU A 29 4.967 -6.470 6.862 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.958 -7.672 6.055 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.132 -6.802 4.740 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.628 -6.142 5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.896 -6.799 8.361 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.560 -5.231 7.844 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.020 -5.296 8.733 1.00 0.00 H new ATOM 423 N SER A 30 6.325 -3.130 3.654 1.00 0.00 N ATOM 424 CA SER A 30 6.673 -3.078 2.240 1.00 0.00 C ATOM 425 C SER A 30 7.132 -1.680 1.837 1.00 0.00 C ATOM 426 O SER A 30 8.236 -1.504 1.326 1.00 0.00 O ATOM 427 CB SER A 30 5.477 -3.500 1.386 1.00 0.00 C ATOM 428 OG SER A 30 4.255 -3.114 1.991 1.00 0.00 O ATOM 0 H SER A 30 5.374 -2.829 3.865 1.00 0.00 H new ATOM 0 HA SER A 30 7.498 -3.770 2.071 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.555 -3.048 0.397 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.491 -4.581 1.245 1.00 0.00 H new ATOM 0 HG SER A 30 3.726 -2.590 1.354 1.00 0.00 H new ATOM 434 N GLY A 31 6.277 -0.690 2.072 1.00 0.00 N ATOM 435 CA GLY A 31 6.619 0.675 1.728 1.00 0.00 C ATOM 436 C GLY A 31 5.476 1.433 1.071 1.00 0.00 C ATOM 437 O GLY A 31 5.618 2.615 0.755 1.00 0.00 O ATOM 0 H GLY A 31 5.356 -0.809 2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.926 1.204 2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.476 0.669 1.055 1.00 0.00 H new ATOM 441 N CYS A 32 4.343 0.766 0.867 1.00 0.00 N ATOM 442 CA CYS A 32 3.190 1.409 0.247 1.00 0.00 C ATOM 443 C CYS A 32 2.559 2.410 1.212 1.00 0.00 C ATOM 444 O CYS A 32 2.614 2.236 2.428 1.00 0.00 O ATOM 445 CB CYS A 32 2.141 0.379 -0.196 1.00 0.00 C ATOM 446 SG CYS A 32 2.782 -1.296 -0.532 1.00 0.00 S ATOM 0 H CYS A 32 4.200 -0.212 1.120 1.00 0.00 H new ATOM 0 HA CYS A 32 3.543 1.935 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.376 0.309 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.650 0.749 -1.096 1.00 0.00 H new ATOM 451 N LYS A 33 1.973 3.465 0.658 1.00 0.00 N ATOM 452 CA LYS A 33 1.342 4.507 1.458 1.00 0.00 C ATOM 453 C LYS A 33 0.021 4.952 0.823 1.00 0.00 C ATOM 454 O LYS A 33 -0.205 4.740 -0.365 1.00 0.00 O ATOM 455 CB LYS A 33 2.324 5.681 1.605 1.00 0.00 C ATOM 456 CG LYS A 33 1.680 7.050 1.794 1.00 0.00 C ATOM 457 CD LYS A 33 1.367 7.714 0.461 1.00 0.00 C ATOM 458 CE LYS A 33 2.607 7.842 -0.409 1.00 0.00 C ATOM 459 NZ LYS A 33 2.461 7.104 -1.694 1.00 0.00 N ATOM 0 H LYS A 33 1.922 3.621 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 33 1.103 4.120 2.449 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.975 5.484 2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.958 5.715 0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.762 6.944 2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.348 7.690 2.371 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.611 7.132 -0.066 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.943 8.702 0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.799 8.895 -0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.472 7.460 0.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.380 6.704 -1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.770 6.336 -1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.131 7.756 -2.433 1.00 0.00 H new ATOM 473 N ILE A 34 -0.850 5.553 1.629 1.00 0.00 N ATOM 474 CA ILE A 34 -2.153 6.014 1.150 1.00 0.00 C ATOM 475 C ILE A 34 -2.015 7.209 0.212 1.00 0.00 C ATOM 476 O ILE A 34 -1.275 8.152 0.490 1.00 0.00 O ATOM 477 CB ILE A 34 -3.084 6.392 2.326 1.00 0.00 C ATOM 478 CG1 ILE A 34 -3.540 5.137 3.072 1.00 0.00 C ATOM 479 CG2 ILE A 34 -4.294 7.178 1.834 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.403 4.239 3.500 1.00 0.00 C ATOM 0 H ILE A 34 -0.678 5.733 2.618 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.595 5.184 0.599 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.520 7.024 3.011 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.108 5.435 3.954 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.218 4.571 2.433 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.932 7.431 2.681 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.959 8.093 1.345 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.857 6.572 1.124 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.803 3.370 4.023 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.848 3.910 2.621 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.737 4.788 4.165 1.00 0.00 H new ATOM 492 N ILE A 35 -2.745 7.163 -0.896 1.00 0.00 N ATOM 493 CA ILE A 35 -2.719 8.242 -1.882 1.00 0.00 C ATOM 494 C ILE A 35 -2.989 9.595 -1.226 1.00 0.00 C ATOM 495 O ILE A 35 -2.066 10.374 -0.990 1.00 0.00 O ATOM 496 CB ILE A 35 -3.745 8.028 -3.024 1.00 0.00 C ATOM 497 CG1 ILE A 35 -4.927 7.155 -2.564 1.00 0.00 C ATOM 498 CG2 ILE A 35 -3.063 7.438 -4.251 1.00 0.00 C ATOM 499 CD1 ILE A 35 -4.771 5.677 -2.866 1.00 0.00 C ATOM 0 H ILE A 35 -3.364 6.389 -1.137 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.717 8.231 -2.311 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.153 9.001 -3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.059 7.282 -1.489 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.837 7.517 -3.042 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.799 7.295 -5.042 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.285 8.119 -4.597 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.616 6.478 -3.993 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.648 5.138 -2.508 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.671 5.534 -3.942 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.881 5.295 -2.365 1.00 0.00 H new ATOM 511 N SER A 36 -4.266 9.867 -0.946 1.00 0.00 N ATOM 512 CA SER A 36 -4.682 11.127 -0.324 1.00 0.00 C ATOM 513 C SER A 36 -4.873 12.205 -1.381 1.00 0.00 C ATOM 514 O SER A 36 -4.571 13.378 -1.158 1.00 0.00 O ATOM 515 CB SER A 36 -3.665 11.592 0.725 1.00 0.00 C ATOM 516 OG SER A 36 -4.313 12.196 1.830 1.00 0.00 O ATOM 0 H SER A 36 -5.035 9.226 -1.142 1.00 0.00 H new ATOM 0 HA SER A 36 -5.633 10.951 0.179 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.075 10.741 1.066 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.971 12.301 0.274 1.00 0.00 H new ATOM 0 HG SER A 36 -3.643 12.483 2.485 1.00 0.00 H new ATOM 522 N ALA A 37 -5.378 11.791 -2.536 1.00 0.00 N ATOM 523 CA ALA A 37 -5.623 12.699 -3.649 1.00 0.00 C ATOM 524 C ALA A 37 -6.197 11.936 -4.833 1.00 0.00 C ATOM 525 O ALA A 37 -7.370 12.085 -5.175 1.00 0.00 O ATOM 526 CB ALA A 37 -4.338 13.411 -4.049 1.00 0.00 C ATOM 0 H ALA A 37 -5.628 10.821 -2.727 1.00 0.00 H new ATOM 0 HA ALA A 37 -6.348 13.449 -3.332 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.540 14.085 -4.882 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.960 13.984 -3.202 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.593 12.675 -4.350 1.00 0.00 H new ATOM 532 N SER A 38 -5.357 11.110 -5.443 1.00 0.00 N ATOM 533 CA SER A 38 -5.759 10.298 -6.587 1.00 0.00 C ATOM 534 C SER A 38 -4.538 9.698 -7.277 1.00 0.00 C ATOM 535 O SER A 38 -4.351 8.481 -7.284 1.00 0.00 O ATOM 536 CB SER A 38 -6.568 11.127 -7.589 1.00 0.00 C ATOM 537 OG SER A 38 -7.946 10.808 -7.521 1.00 0.00 O ATOM 0 H SER A 38 -4.385 10.983 -5.162 1.00 0.00 H new ATOM 0 HA SER A 38 -6.388 9.489 -6.216 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.427 12.188 -7.385 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.199 10.945 -8.598 1.00 0.00 H new ATOM 0 HG SER A 38 -8.309 11.109 -6.662 1.00 0.00 H new ATOM 543 N THR A 39 -3.709 10.562 -7.854 1.00 0.00 N ATOM 544 CA THR A 39 -2.503 10.118 -8.544 1.00 0.00 C ATOM 545 C THR A 39 -1.412 9.760 -7.542 1.00 0.00 C ATOM 546 O THR A 39 -1.300 10.383 -6.486 1.00 0.00 O ATOM 547 CB THR A 39 -2.003 11.207 -9.495 1.00 0.00 C ATOM 548 OG1 THR A 39 -0.778 10.827 -10.094 1.00 0.00 O ATOM 549 CG2 THR A 39 -1.787 12.542 -8.814 1.00 0.00 C ATOM 0 H THR A 39 -3.850 11.572 -7.858 1.00 0.00 H new ATOM 0 HA THR A 39 -2.749 9.228 -9.124 1.00 0.00 H new ATOM 0 HB THR A 39 -2.788 11.321 -10.242 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.476 11.536 -10.699 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.433 13.270 -9.544 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.727 12.888 -8.384 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.046 12.431 -8.023 1.00 0.00 H new ATOM 557 N CYS A 40 -0.611 8.751 -7.873 1.00 0.00 N ATOM 558 CA CYS A 40 0.461 8.315 -6.991 1.00 0.00 C ATOM 559 C CYS A 40 1.736 9.115 -7.237 1.00 0.00 C ATOM 560 O CYS A 40 1.877 9.778 -8.264 1.00 0.00 O ATOM 561 CB CYS A 40 0.727 6.825 -7.190 1.00 0.00 C ATOM 562 SG CYS A 40 -0.370 5.746 -6.214 1.00 0.00 S ATOM 0 H CYS A 40 -0.685 8.223 -8.743 1.00 0.00 H new ATOM 0 HA CYS A 40 0.147 8.489 -5.962 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.613 6.583 -8.247 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.762 6.611 -6.924 1.00 0.00 H new ATOM 567 N PRO A 41 2.674 9.067 -6.274 1.00 0.00 N ATOM 568 CA PRO A 41 3.953 9.787 -6.349 1.00 0.00 C ATOM 569 C PRO A 41 4.695 9.554 -7.676 1.00 0.00 C ATOM 570 O PRO A 41 4.078 9.517 -8.740 1.00 0.00 O ATOM 571 CB PRO A 41 4.746 9.233 -5.146 1.00 0.00 C ATOM 572 CG PRO A 41 3.979 8.051 -4.659 1.00 0.00 C ATOM 573 CD PRO A 41 2.553 8.316 -5.018 1.00 0.00 C ATOM 0 HA PRO A 41 3.817 10.868 -6.314 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.756 8.948 -5.442 1.00 0.00 H new ATOM 0 HB3 PRO A 41 4.843 9.985 -4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.336 7.133 -5.126 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.095 7.926 -3.582 1.00 0.00 H new ATOM 0 HD2 PRO A 41 1.990 7.392 -5.151 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.042 8.893 -4.248 1.00 0.00 H new ATOM 581 N SER A 42 6.024 9.424 -7.616 1.00 0.00 N ATOM 582 CA SER A 42 6.846 9.223 -8.811 1.00 0.00 C ATOM 583 C SER A 42 6.188 8.289 -9.826 1.00 0.00 C ATOM 584 O SER A 42 5.767 8.729 -10.896 1.00 0.00 O ATOM 585 CB SER A 42 8.215 8.670 -8.415 1.00 0.00 C ATOM 586 OG SER A 42 8.100 7.373 -7.855 1.00 0.00 O ATOM 0 H SER A 42 6.555 9.455 -6.746 1.00 0.00 H new ATOM 0 HA SER A 42 6.958 10.196 -9.290 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.863 8.635 -9.290 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.687 9.339 -7.696 1.00 0.00 H new ATOM 0 HG SER A 42 8.990 7.042 -7.612 1.00 0.00 H new ATOM 592 N ASP A 43 6.108 7.001 -9.498 1.00 0.00 N ATOM 593 CA ASP A 43 5.510 6.029 -10.407 1.00 0.00 C ATOM 594 C ASP A 43 5.023 4.790 -9.662 1.00 0.00 C ATOM 595 O ASP A 43 5.446 3.672 -9.957 1.00 0.00 O ATOM 596 CB ASP A 43 6.519 5.620 -11.484 1.00 0.00 C ATOM 597 CG ASP A 43 6.953 6.787 -12.348 1.00 0.00 C ATOM 598 OD1 ASP A 43 7.883 7.514 -11.939 1.00 0.00 O ATOM 599 OD2 ASP A 43 6.365 6.974 -13.433 1.00 0.00 O ATOM 0 H ASP A 43 6.446 6.610 -8.619 1.00 0.00 H new ATOM 0 HA ASP A 43 4.648 6.504 -10.876 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.395 5.180 -11.008 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.078 4.849 -12.116 1.00 0.00 H new ATOM 604 N TYR A 44 4.130 4.991 -8.700 1.00 0.00 N ATOM 605 CA TYR A 44 3.583 3.883 -7.925 1.00 0.00 C ATOM 606 C TYR A 44 2.270 3.396 -8.547 1.00 0.00 C ATOM 607 O TYR A 44 1.197 3.902 -8.217 1.00 0.00 O ATOM 608 CB TYR A 44 3.319 4.301 -6.476 1.00 0.00 C ATOM 609 CG TYR A 44 4.534 4.734 -5.678 1.00 0.00 C ATOM 610 CD1 TYR A 44 5.637 5.325 -6.285 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.559 4.564 -4.299 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.729 5.728 -5.538 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.645 4.967 -3.549 1.00 0.00 C ATOM 614 CZ TYR A 44 6.726 5.548 -4.171 1.00 0.00 C ATOM 615 OH TYR A 44 7.810 5.950 -3.427 1.00 0.00 O ATOM 0 H TYR A 44 3.770 5.909 -8.438 1.00 0.00 H new ATOM 0 HA TYR A 44 4.319 3.079 -7.935 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.601 5.121 -6.480 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.847 3.466 -5.958 1.00 0.00 H new ATOM 0 HD1 TYR A 44 5.641 5.471 -7.355 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.713 4.108 -3.805 1.00 0.00 H new ATOM 0 HE1 TYR A 44 7.580 6.182 -6.023 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.646 4.827 -2.478 1.00 0.00 H new ATOM 0 HH TYR A 44 7.648 5.753 -2.481 1.00 0.00 H new ATOM 625 N PRO A 45 2.335 2.412 -9.462 1.00 0.00 N ATOM 626 CA PRO A 45 1.153 1.866 -10.137 1.00 0.00 C ATOM 627 C PRO A 45 -0.005 1.588 -9.184 1.00 0.00 C ATOM 628 O PRO A 45 -1.163 1.851 -9.511 1.00 0.00 O ATOM 629 CB PRO A 45 1.658 0.555 -10.766 1.00 0.00 C ATOM 630 CG PRO A 45 3.068 0.387 -10.293 1.00 0.00 C ATOM 631 CD PRO A 45 3.556 1.758 -9.927 1.00 0.00 C ATOM 0 HA PRO A 45 0.752 2.575 -10.861 1.00 0.00 H new ATOM 0 HB2 PRO A 45 1.040 -0.289 -10.458 1.00 0.00 H new ATOM 0 HB3 PRO A 45 1.614 0.602 -11.854 1.00 0.00 H new ATOM 0 HG2 PRO A 45 3.113 -0.284 -9.435 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.690 -0.052 -11.073 1.00 0.00 H new ATOM 0 HD2 PRO A 45 4.320 1.723 -9.150 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.994 2.275 -10.781 1.00 0.00 H new ATOM 639 N LYS A 46 0.308 1.059 -8.009 1.00 0.00 N ATOM 640 CA LYS A 46 -0.715 0.751 -7.018 1.00 0.00 C ATOM 641 C LYS A 46 -1.304 2.033 -6.441 1.00 0.00 C ATOM 642 O LYS A 46 -0.518 2.885 -5.987 1.00 0.00 O ATOM 643 CB LYS A 46 -0.132 -0.119 -5.903 1.00 0.00 C ATOM 644 CG LYS A 46 -0.960 -0.140 -4.624 1.00 0.00 C ATOM 645 CD LYS A 46 -2.411 -0.501 -4.899 1.00 0.00 C ATOM 646 CE LYS A 46 -3.086 -1.071 -3.663 1.00 0.00 C ATOM 647 NZ LYS A 46 -4.251 -1.930 -4.011 1.00 0.00 N ATOM 648 OXT LYS A 46 -2.544 2.174 -6.454 1.00 0.00 O ATOM 0 H LYS A 46 1.260 0.834 -7.719 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.515 0.196 -7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.029 -1.140 -6.271 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.871 0.238 -5.667 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.532 -0.859 -3.925 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.913 0.837 -4.144 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.950 0.385 -5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.459 -1.228 -5.709 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.364 -1.654 -3.091 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.416 -0.254 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.336 -2.698 -3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.119 -1.357 -4.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.112 -2.336 -4.959 1.00 0.00 H new TER 662 LYS A 46