USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 313 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 8 THR OG1 : rot 180:sc= 0.318 USER MOD Set 1.2: A 11 GLN : amide:sc= -1.42! C(o=-1.1!,f=-8.7!) USER MOD Single : A 4 TYR OH : rot 156:sc= 0.0245 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 68:sc= 0.245 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.469) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.629 F(o=-1.8,f=-0.63) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 -1.271 8.964 3.656 1.00 0.00 N ATOM 25 CA ASP A 3 -0.152 8.665 4.546 1.00 0.00 C ATOM 26 C ASP A 3 0.763 7.596 3.953 1.00 0.00 C ATOM 27 O ASP A 3 1.973 7.613 4.173 1.00 0.00 O ATOM 28 CB ASP A 3 -0.670 8.208 5.910 1.00 0.00 C ATOM 29 CG ASP A 3 0.191 8.708 7.053 1.00 0.00 C ATOM 30 OD1 ASP A 3 1.255 8.104 7.303 1.00 0.00 O ATOM 31 OD2 ASP A 3 -0.197 9.706 7.696 1.00 0.00 O ATOM 0 HA ASP A 3 0.430 9.579 4.667 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.691 8.564 6.046 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.706 7.119 5.935 1.00 0.00 H new ATOM 36 N TYR A 4 0.177 6.666 3.205 1.00 0.00 N ATOM 37 CA TYR A 4 0.942 5.588 2.585 1.00 0.00 C ATOM 38 C TYR A 4 2.075 6.140 1.727 1.00 0.00 C ATOM 39 O TYR A 4 3.222 5.705 1.840 1.00 0.00 O ATOM 40 CB TYR A 4 0.026 4.708 1.734 1.00 0.00 C ATOM 41 CG TYR A 4 -1.186 4.198 2.479 1.00 0.00 C ATOM 42 CD1 TYR A 4 -1.050 3.306 3.535 1.00 0.00 C ATOM 43 CD2 TYR A 4 -2.463 4.611 2.127 1.00 0.00 C ATOM 44 CE1 TYR A 4 -2.155 2.840 4.220 1.00 0.00 C ATOM 45 CE2 TYR A 4 -3.574 4.149 2.807 1.00 0.00 C ATOM 46 CZ TYR A 4 -3.415 3.265 3.853 1.00 0.00 C ATOM 47 OH TYR A 4 -4.519 2.803 4.533 1.00 0.00 O ATOM 0 H TYR A 4 -0.824 6.637 3.013 1.00 0.00 H new ATOM 0 HA TYR A 4 1.378 4.986 3.382 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.305 5.276 0.865 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.597 3.858 1.361 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.065 2.972 3.825 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.591 5.304 1.309 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.033 2.146 5.039 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.562 4.479 2.520 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.255 3.443 4.436 1.00 0.00 H new ATOM 57 N SER A 5 1.749 7.101 0.870 1.00 0.00 N ATOM 58 CA SER A 5 2.740 7.714 -0.007 1.00 0.00 C ATOM 59 C SER A 5 3.886 8.321 0.798 1.00 0.00 C ATOM 60 O SER A 5 4.990 8.504 0.284 1.00 0.00 O ATOM 61 CB SER A 5 2.087 8.791 -0.875 1.00 0.00 C ATOM 62 OG SER A 5 2.994 9.286 -1.845 1.00 0.00 O ATOM 0 H SER A 5 0.805 7.473 0.764 1.00 0.00 H new ATOM 0 HA SER A 5 3.147 6.934 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.209 8.379 -1.371 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.742 9.610 -0.244 1.00 0.00 H new ATOM 0 HG SER A 5 2.551 9.972 -2.387 1.00 0.00 H new ATOM 68 N SER A 6 3.620 8.634 2.063 1.00 0.00 N ATOM 69 CA SER A 6 4.630 9.222 2.935 1.00 0.00 C ATOM 70 C SER A 6 5.523 8.147 3.552 1.00 0.00 C ATOM 71 O SER A 6 6.637 8.434 3.990 1.00 0.00 O ATOM 72 CB SER A 6 3.962 10.041 4.040 1.00 0.00 C ATOM 73 OG SER A 6 3.812 11.396 3.652 1.00 0.00 O ATOM 0 H SER A 6 2.713 8.490 2.507 1.00 0.00 H new ATOM 0 HA SER A 6 5.255 9.877 2.329 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.986 9.616 4.272 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.559 9.984 4.950 1.00 0.00 H new ATOM 0 HG SER A 6 3.381 11.898 4.375 1.00 0.00 H new ATOM 79 N LEU A 7 5.030 6.912 3.588 1.00 0.00 N ATOM 80 CA LEU A 7 5.793 5.806 4.155 1.00 0.00 C ATOM 81 C LEU A 7 6.841 5.302 3.170 1.00 0.00 C ATOM 82 O LEU A 7 6.759 5.566 1.970 1.00 0.00 O ATOM 83 CB LEU A 7 4.863 4.655 4.552 1.00 0.00 C ATOM 84 CG LEU A 7 3.504 5.079 5.111 1.00 0.00 C ATOM 85 CD1 LEU A 7 2.676 3.857 5.483 1.00 0.00 C ATOM 86 CD2 LEU A 7 3.684 5.990 6.315 1.00 0.00 C ATOM 0 H LEU A 7 4.110 6.653 3.233 1.00 0.00 H new ATOM 0 HA LEU A 7 6.301 6.177 5.045 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.698 4.025 3.678 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.369 4.041 5.297 1.00 0.00 H new ATOM 0 HG LEU A 7 2.971 5.633 4.338 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.712 4.177 5.879 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.518 3.241 4.598 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.204 3.276 6.239 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.707 6.282 6.700 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.237 5.462 7.092 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.238 6.881 6.018 1.00 0.00 H new ATOM 98 N THR A 8 7.823 4.571 3.686 1.00 0.00 N ATOM 99 CA THR A 8 8.887 4.023 2.855 1.00 0.00 C ATOM 100 C THR A 8 8.415 2.764 2.141 1.00 0.00 C ATOM 101 O THR A 8 7.348 2.231 2.448 1.00 0.00 O ATOM 102 CB THR A 8 10.113 3.698 3.709 1.00 0.00 C ATOM 103 OG1 THR A 8 9.902 2.507 4.452 1.00 0.00 O ATOM 104 CG2 THR A 8 10.471 4.794 4.690 1.00 0.00 C ATOM 0 H THR A 8 7.904 4.344 4.677 1.00 0.00 H new ATOM 0 HA THR A 8 9.156 4.772 2.110 1.00 0.00 H new ATOM 0 HB THR A 8 10.936 3.586 3.003 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.697 2.313 4.992 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.350 4.497 5.263 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.686 5.713 4.146 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.635 4.962 5.369 1.00 0.00 H new ATOM 112 N VAL A 9 9.216 2.283 1.198 1.00 0.00 N ATOM 113 CA VAL A 9 8.873 1.076 0.459 1.00 0.00 C ATOM 114 C VAL A 9 8.755 -0.109 1.407 1.00 0.00 C ATOM 115 O VAL A 9 7.843 -0.927 1.288 1.00 0.00 O ATOM 116 CB VAL A 9 9.918 0.758 -0.628 1.00 0.00 C ATOM 117 CG1 VAL A 9 9.471 -0.425 -1.472 1.00 0.00 C ATOM 118 CG2 VAL A 9 10.171 1.979 -1.500 1.00 0.00 C ATOM 0 H VAL A 9 10.103 2.708 0.928 1.00 0.00 H new ATOM 0 HA VAL A 9 7.914 1.255 -0.028 1.00 0.00 H new ATOM 0 HB VAL A 9 10.854 0.490 -0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.223 -0.633 -2.234 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.348 -1.301 -0.835 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.522 -0.190 -1.954 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.912 1.735 -2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.241 2.281 -1.982 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.542 2.797 -0.882 1.00 0.00 H new ATOM 128 N VAL A 10 9.678 -0.185 2.361 1.00 0.00 N ATOM 129 CA VAL A 10 9.671 -1.259 3.343 1.00 0.00 C ATOM 130 C VAL A 10 8.432 -1.165 4.223 1.00 0.00 C ATOM 131 O VAL A 10 7.809 -2.176 4.549 1.00 0.00 O ATOM 132 CB VAL A 10 10.928 -1.220 4.232 1.00 0.00 C ATOM 133 CG1 VAL A 10 10.994 -2.455 5.118 1.00 0.00 C ATOM 134 CG2 VAL A 10 12.181 -1.097 3.380 1.00 0.00 C ATOM 0 H VAL A 10 10.439 0.485 2.473 1.00 0.00 H new ATOM 0 HA VAL A 10 9.663 -2.201 2.795 1.00 0.00 H new ATOM 0 HB VAL A 10 10.868 -0.343 4.876 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.889 -2.410 5.739 1.00 0.00 H new ATOM 0 HG12 VAL A 10 10.111 -2.493 5.756 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.030 -3.348 4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 10 13.059 -1.071 4.026 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.250 -1.953 2.708 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.134 -0.179 2.794 1.00 0.00 H new ATOM 144 N GLN A 11 8.072 0.061 4.596 1.00 0.00 N ATOM 145 CA GLN A 11 6.899 0.289 5.427 1.00 0.00 C ATOM 146 C GLN A 11 5.634 -0.090 4.668 1.00 0.00 C ATOM 147 O GLN A 11 4.774 -0.805 5.185 1.00 0.00 O ATOM 148 CB GLN A 11 6.830 1.755 5.863 1.00 0.00 C ATOM 149 CG GLN A 11 7.568 2.039 7.161 1.00 0.00 C ATOM 150 CD GLN A 11 7.744 3.524 7.418 1.00 0.00 C ATOM 151 OE1 GLN A 11 8.082 4.286 6.513 1.00 0.00 O ATOM 152 NE2 GLN A 11 7.515 3.940 8.658 1.00 0.00 N ATOM 0 H GLN A 11 8.576 0.908 4.335 1.00 0.00 H new ATOM 0 HA GLN A 11 6.978 -0.337 6.316 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.247 2.380 5.073 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.785 2.042 5.979 1.00 0.00 H new ATOM 0 HG2 GLN A 11 7.021 1.593 7.991 1.00 0.00 H new ATOM 0 HG3 GLN A 11 8.547 1.561 7.130 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.236 3.272 9.377 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.618 4.928 8.892 1.00 0.00 H new ATOM 161 N LEU A 12 5.533 0.387 3.431 1.00 0.00 N ATOM 162 CA LEU A 12 4.382 0.093 2.590 1.00 0.00 C ATOM 163 C LEU A 12 4.286 -1.405 2.321 1.00 0.00 C ATOM 164 O LEU A 12 3.194 -1.975 2.296 1.00 0.00 O ATOM 165 CB LEU A 12 4.487 0.853 1.267 1.00 0.00 C ATOM 166 CG LEU A 12 3.922 2.272 1.291 1.00 0.00 C ATOM 167 CD1 LEU A 12 4.683 3.167 0.327 1.00 0.00 C ATOM 168 CD2 LEU A 12 2.438 2.259 0.952 1.00 0.00 C ATOM 0 H LEU A 12 6.237 0.979 2.990 1.00 0.00 H new ATOM 0 HA LEU A 12 3.482 0.413 3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.536 0.901 0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.967 0.284 0.496 1.00 0.00 H new ATOM 0 HG LEU A 12 4.042 2.674 2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.266 4.173 0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.734 3.201 0.614 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.596 2.770 -0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.051 3.278 0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.296 1.838 -0.043 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.903 1.652 1.683 1.00 0.00 H new ATOM 180 N LYS A 13 5.439 -2.036 2.122 1.00 0.00 N ATOM 181 CA LYS A 13 5.492 -3.469 1.856 1.00 0.00 C ATOM 182 C LYS A 13 4.996 -4.260 3.062 1.00 0.00 C ATOM 183 O LYS A 13 4.317 -5.276 2.913 1.00 0.00 O ATOM 184 CB LYS A 13 6.920 -3.891 1.503 1.00 0.00 C ATOM 185 CG LYS A 13 7.152 -4.059 0.010 1.00 0.00 C ATOM 186 CD LYS A 13 8.566 -4.536 -0.283 1.00 0.00 C ATOM 187 CE LYS A 13 8.683 -5.103 -1.688 1.00 0.00 C ATOM 188 NZ LYS A 13 9.460 -6.373 -1.712 1.00 0.00 N ATOM 0 H LYS A 13 6.350 -1.577 2.140 1.00 0.00 H new ATOM 0 HA LYS A 13 4.840 -3.684 1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.616 -3.146 1.889 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.147 -4.831 2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.435 -4.774 -0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.975 -3.110 -0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.263 -3.706 -0.165 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.852 -5.297 0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.686 -5.280 -2.092 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.165 -4.371 -2.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.517 -6.727 -2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.420 -6.200 -1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.987 -7.081 -1.114 1.00 0.00 H new ATOM 202 N ASP A 14 5.336 -3.787 4.256 1.00 0.00 N ATOM 203 CA ASP A 14 4.921 -4.450 5.485 1.00 0.00 C ATOM 204 C ASP A 14 3.407 -4.378 5.644 1.00 0.00 C ATOM 205 O ASP A 14 2.753 -5.379 5.943 1.00 0.00 O ATOM 206 CB ASP A 14 5.607 -3.811 6.694 1.00 0.00 C ATOM 207 CG ASP A 14 6.070 -4.839 7.708 1.00 0.00 C ATOM 208 OD1 ASP A 14 5.639 -4.755 8.877 1.00 0.00 O ATOM 209 OD2 ASP A 14 6.862 -5.728 7.331 1.00 0.00 O ATOM 0 H ASP A 14 5.898 -2.947 4.398 1.00 0.00 H new ATOM 0 HA ASP A 14 5.217 -5.497 5.427 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.463 -3.228 6.356 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.918 -3.116 7.174 1.00 0.00 H new ATOM 214 N LEU A 15 2.855 -3.188 5.436 1.00 0.00 N ATOM 215 CA LEU A 15 1.417 -2.984 5.549 1.00 0.00 C ATOM 216 C LEU A 15 0.673 -3.833 4.526 1.00 0.00 C ATOM 217 O LEU A 15 -0.383 -4.393 4.818 1.00 0.00 O ATOM 218 CB LEU A 15 1.074 -1.505 5.354 1.00 0.00 C ATOM 219 CG LEU A 15 1.064 -0.667 6.632 1.00 0.00 C ATOM 220 CD1 LEU A 15 0.812 0.797 6.309 1.00 0.00 C ATOM 221 CD2 LEU A 15 0.016 -1.189 7.603 1.00 0.00 C ATOM 0 H LEU A 15 3.382 -2.351 5.188 1.00 0.00 H new ATOM 0 HA LEU A 15 1.104 -3.290 6.547 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.792 -1.070 4.659 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.093 -1.435 4.884 1.00 0.00 H new ATOM 0 HG LEU A 15 2.042 -0.749 7.105 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.808 1.378 7.231 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.599 1.165 5.651 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.153 0.899 5.812 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.023 -0.581 8.507 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.969 -1.137 7.138 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.242 -2.224 7.860 1.00 0.00 H new ATOM 233 N LEU A 16 1.238 -3.929 3.329 1.00 0.00 N ATOM 234 CA LEU A 16 0.636 -4.716 2.262 1.00 0.00 C ATOM 235 C LEU A 16 0.610 -6.191 2.640 1.00 0.00 C ATOM 236 O LEU A 16 -0.396 -6.874 2.453 1.00 0.00 O ATOM 237 CB LEU A 16 1.410 -4.519 0.959 1.00 0.00 C ATOM 238 CG LEU A 16 1.051 -3.251 0.178 1.00 0.00 C ATOM 239 CD1 LEU A 16 2.309 -2.504 -0.247 1.00 0.00 C ATOM 240 CD2 LEU A 16 0.195 -3.594 -1.033 1.00 0.00 C ATOM 0 H LEU A 16 2.113 -3.471 3.073 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.389 -4.376 2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.476 -4.498 1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.238 -5.383 0.318 1.00 0.00 H new ATOM 0 HG LEU A 16 0.474 -2.598 0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.030 -1.607 -0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.881 -2.222 0.637 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.917 -3.148 -0.882 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.050 -2.681 -1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.746 -4.269 -1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.724 -4.078 -0.703 1.00 0.00 H new ATOM 252 N THR A 17 1.720 -6.678 3.186 1.00 0.00 N ATOM 253 CA THR A 17 1.813 -8.072 3.599 1.00 0.00 C ATOM 254 C THR A 17 0.738 -8.385 4.631 1.00 0.00 C ATOM 255 O THR A 17 0.074 -9.419 4.561 1.00 0.00 O ATOM 256 CB THR A 17 3.200 -8.369 4.173 1.00 0.00 C ATOM 257 OG1 THR A 17 3.830 -7.176 4.606 1.00 0.00 O ATOM 258 CG2 THR A 17 4.125 -9.043 3.183 1.00 0.00 C ATOM 0 H THR A 17 2.564 -6.130 3.352 1.00 0.00 H new ATOM 0 HA THR A 17 1.658 -8.705 2.725 1.00 0.00 H new ATOM 0 HB THR A 17 3.028 -9.050 5.007 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.355 -6.820 5.386 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.091 -9.225 3.654 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.691 -9.991 2.867 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.260 -8.398 2.315 1.00 0.00 H new ATOM 266 N LYS A 18 0.566 -7.473 5.581 1.00 0.00 N ATOM 267 CA LYS A 18 -0.438 -7.636 6.623 1.00 0.00 C ATOM 268 C LYS A 18 -1.843 -7.534 6.036 1.00 0.00 C ATOM 269 O LYS A 18 -2.789 -8.128 6.554 1.00 0.00 O ATOM 270 CB LYS A 18 -0.249 -6.580 7.713 1.00 0.00 C ATOM 271 CG LYS A 18 0.660 -7.030 8.845 1.00 0.00 C ATOM 272 CD LYS A 18 0.387 -6.253 10.122 1.00 0.00 C ATOM 273 CE LYS A 18 1.512 -6.425 11.130 1.00 0.00 C ATOM 274 NZ LYS A 18 1.179 -7.440 12.166 1.00 0.00 N ATOM 0 H LYS A 18 1.110 -6.613 5.650 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.316 -8.625 7.064 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.164 -5.676 7.264 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.223 -6.316 8.124 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.515 -8.095 9.028 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.701 -6.896 8.552 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.266 -5.196 9.887 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.551 -6.591 10.561 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.423 -6.722 10.610 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.717 -5.469 11.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.971 -7.527 12.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.324 -7.144 12.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.008 -8.359 11.710 1.00 0.00 H new ATOM 288 N ARG A 19 -1.972 -6.773 4.951 1.00 0.00 N ATOM 289 CA ARG A 19 -3.261 -6.589 4.294 1.00 0.00 C ATOM 290 C ARG A 19 -3.480 -7.620 3.184 1.00 0.00 C ATOM 291 O ARG A 19 -4.550 -7.668 2.577 1.00 0.00 O ATOM 292 CB ARG A 19 -3.355 -5.173 3.717 1.00 0.00 C ATOM 293 CG ARG A 19 -4.254 -4.247 4.519 1.00 0.00 C ATOM 294 CD ARG A 19 -4.513 -2.942 3.781 1.00 0.00 C ATOM 295 NE ARG A 19 -4.404 -1.783 4.663 1.00 0.00 N ATOM 296 CZ ARG A 19 -5.363 -1.400 5.504 1.00 0.00 C ATOM 297 NH1 ARG A 19 -6.501 -2.078 5.579 1.00 0.00 N ATOM 298 NH2 ARG A 19 -5.182 -0.333 6.272 1.00 0.00 N ATOM 0 H ARG A 19 -1.199 -6.275 4.510 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.041 -6.732 5.042 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.355 -4.742 3.669 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.727 -5.231 2.694 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.202 -4.745 4.722 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.792 -4.035 5.483 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.802 -2.842 2.961 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.508 -2.968 3.338 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.544 -1.235 4.633 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.646 -2.898 4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.231 -1.779 6.225 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.309 0.192 6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.915 -0.038 6.917 1.00 0.00 H new ATOM 312 N ASN A 20 -2.466 -8.442 2.924 1.00 0.00 N ATOM 313 CA ASN A 20 -2.556 -9.466 1.888 1.00 0.00 C ATOM 314 C ASN A 20 -2.756 -8.836 0.513 1.00 0.00 C ATOM 315 O ASN A 20 -3.579 -9.294 -0.279 1.00 0.00 O ATOM 316 CB ASN A 20 -3.703 -10.434 2.193 1.00 0.00 C ATOM 317 CG ASN A 20 -3.429 -11.287 3.416 1.00 0.00 C ATOM 318 OD1 ASN A 20 -2.485 -12.075 3.439 1.00 0.00 O ATOM 319 ND2 ASN A 20 -4.257 -11.133 4.443 1.00 0.00 N ATOM 0 H ASN A 20 -1.573 -8.418 3.417 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.617 -10.020 1.879 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.622 -9.868 2.347 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.868 -11.081 1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.122 -11.680 5.293 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.028 -10.468 4.381 1.00 0.00 H new ATOM 326 N LEU A 21 -1.996 -7.781 0.237 1.00 0.00 N ATOM 327 CA LEU A 21 -2.087 -7.087 -1.043 1.00 0.00 C ATOM 328 C LEU A 21 -0.858 -7.367 -1.903 1.00 0.00 C ATOM 329 O LEU A 21 0.145 -7.887 -1.417 1.00 0.00 O ATOM 330 CB LEU A 21 -2.235 -5.581 -0.818 1.00 0.00 C ATOM 331 CG LEU A 21 -3.573 -5.144 -0.216 1.00 0.00 C ATOM 332 CD1 LEU A 21 -3.515 -3.685 0.208 1.00 0.00 C ATOM 333 CD2 LEU A 21 -4.702 -5.369 -1.209 1.00 0.00 C ATOM 0 H LEU A 21 -1.311 -7.388 0.882 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.967 -7.458 -1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.432 -5.247 -0.161 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.100 -5.072 -1.772 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.768 -5.750 0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.475 -3.391 0.634 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.732 -3.554 0.954 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.297 -3.062 -0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.646 -5.053 -0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.514 -4.788 -2.112 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.757 -6.427 -1.463 1.00 0.00 H new ATOM 345 N SER A 22 -0.944 -7.015 -3.182 1.00 0.00 N ATOM 346 CA SER A 22 0.160 -7.229 -4.109 1.00 0.00 C ATOM 347 C SER A 22 1.188 -6.106 -4.002 1.00 0.00 C ATOM 348 O SER A 22 0.854 -4.931 -4.154 1.00 0.00 O ATOM 349 CB SER A 22 -0.361 -7.323 -5.545 1.00 0.00 C ATOM 350 OG SER A 22 -1.260 -8.408 -5.691 1.00 0.00 O ATOM 0 H SER A 22 -1.767 -6.580 -3.599 1.00 0.00 H new ATOM 0 HA SER A 22 0.645 -8.168 -3.844 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.861 -6.393 -5.815 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.476 -7.446 -6.232 1.00 0.00 H new ATOM 0 HG SER A 22 -1.580 -8.445 -6.617 1.00 0.00 H new ATOM 356 N VAL A 23 2.436 -6.475 -3.739 1.00 0.00 N ATOM 357 CA VAL A 23 3.512 -5.498 -3.611 1.00 0.00 C ATOM 358 C VAL A 23 4.431 -5.517 -4.831 1.00 0.00 C ATOM 359 O VAL A 23 5.564 -5.041 -4.769 1.00 0.00 O ATOM 360 CB VAL A 23 4.353 -5.754 -2.347 1.00 0.00 C ATOM 361 CG1 VAL A 23 3.515 -5.544 -1.095 1.00 0.00 C ATOM 362 CG2 VAL A 23 4.943 -7.156 -2.373 1.00 0.00 C ATOM 0 H VAL A 23 2.729 -7.444 -3.610 1.00 0.00 H new ATOM 0 HA VAL A 23 3.038 -4.519 -3.535 1.00 0.00 H new ATOM 0 HB VAL A 23 5.175 -5.039 -2.330 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.127 -5.730 -0.212 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.146 -4.519 -1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.671 -6.233 -1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 23 5.534 -7.319 -1.472 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.137 -7.889 -2.416 1.00 0.00 H new ATOM 0 HG23 VAL A 23 5.581 -7.266 -3.250 1.00 0.00 H new ATOM 372 N GLY A 24 3.938 -6.069 -5.936 1.00 0.00 N ATOM 373 CA GLY A 24 4.734 -6.136 -7.148 1.00 0.00 C ATOM 374 C GLY A 24 4.826 -4.801 -7.862 1.00 0.00 C ATOM 375 O GLY A 24 5.795 -4.535 -8.572 1.00 0.00 O ATOM 0 H GLY A 24 3.003 -6.470 -6.013 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.738 -6.481 -6.900 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.301 -6.875 -7.822 1.00 0.00 H new ATOM 379 N GLY A 25 3.814 -3.960 -7.675 1.00 0.00 N ATOM 380 CA GLY A 25 3.805 -2.657 -8.315 1.00 0.00 C ATOM 381 C GLY A 25 4.747 -1.674 -7.647 1.00 0.00 C ATOM 382 O GLY A 25 5.281 -1.948 -6.573 1.00 0.00 O ATOM 0 H GLY A 25 3.000 -4.157 -7.092 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.085 -2.769 -9.363 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.792 -2.254 -8.297 1.00 0.00 H new ATOM 386 N LEU A 26 4.949 -0.525 -8.286 1.00 0.00 N ATOM 387 CA LEU A 26 5.832 0.504 -7.748 1.00 0.00 C ATOM 388 C LEU A 26 5.243 1.113 -6.480 1.00 0.00 C ATOM 389 O LEU A 26 4.085 0.866 -6.143 1.00 0.00 O ATOM 390 CB LEU A 26 6.070 1.597 -8.791 1.00 0.00 C ATOM 391 CG LEU A 26 6.852 1.152 -10.029 1.00 0.00 C ATOM 392 CD1 LEU A 26 6.348 1.875 -11.268 1.00 0.00 C ATOM 393 CD2 LEU A 26 8.341 1.399 -9.834 1.00 0.00 C ATOM 0 H LEU A 26 4.513 -0.284 -9.176 1.00 0.00 H new ATOM 0 HA LEU A 26 6.785 0.038 -7.498 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.105 1.989 -9.111 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.606 2.419 -8.317 1.00 0.00 H new ATOM 0 HG LEU A 26 6.695 0.083 -10.170 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.916 1.545 -12.138 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.292 1.649 -11.417 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.474 2.950 -11.138 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.883 1.077 -10.723 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.515 2.462 -9.668 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.693 0.835 -8.971 1.00 0.00 H new ATOM 405 N LYS A 27 6.046 1.912 -5.781 1.00 0.00 N ATOM 406 CA LYS A 27 5.603 2.557 -4.547 1.00 0.00 C ATOM 407 C LYS A 27 4.238 3.217 -4.730 1.00 0.00 C ATOM 408 O LYS A 27 3.336 3.039 -3.910 1.00 0.00 O ATOM 409 CB LYS A 27 6.629 3.599 -4.096 1.00 0.00 C ATOM 410 CG LYS A 27 6.616 3.857 -2.598 1.00 0.00 C ATOM 411 CD LYS A 27 7.540 5.003 -2.222 1.00 0.00 C ATOM 412 CE LYS A 27 8.111 4.823 -0.824 1.00 0.00 C ATOM 413 NZ LYS A 27 9.105 5.880 -0.489 1.00 0.00 N ATOM 0 H LYS A 27 7.006 2.128 -6.048 1.00 0.00 H new ATOM 0 HA LYS A 27 5.512 1.788 -3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.625 3.267 -4.391 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.437 4.536 -4.619 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.600 4.087 -2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.921 2.954 -2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.355 5.067 -2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.993 5.945 -2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.300 4.843 -0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.583 3.844 -0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.801 5.501 0.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.592 6.186 -1.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.617 6.693 -0.061 1.00 0.00 H new ATOM 427 N ASN A 28 4.093 3.975 -5.812 1.00 0.00 N ATOM 428 CA ASN A 28 2.837 4.655 -6.103 1.00 0.00 C ATOM 429 C ASN A 28 1.700 3.648 -6.249 1.00 0.00 C ATOM 430 O ASN A 28 0.557 3.926 -5.883 1.00 0.00 O ATOM 431 CB ASN A 28 2.969 5.498 -7.377 1.00 0.00 C ATOM 432 CG ASN A 28 2.993 4.655 -8.638 1.00 0.00 C ATOM 433 OD1 ASN A 28 1.823 4.180 -9.052 1.00 0.00 O flip ATOM 434 ND2 ASN A 28 4.048 4.437 -9.233 1.00 0.00 N flip ATOM 0 H ASN A 28 4.829 4.133 -6.501 1.00 0.00 H new ATOM 0 HA ASN A 28 2.604 5.317 -5.269 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.137 6.200 -7.430 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.883 6.090 -7.323 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.923 4.823 -8.878 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.047 3.871 -10.081 1.00 0.00 H new ATOM 441 N GLU A 29 2.025 2.472 -6.777 1.00 0.00 N ATOM 442 CA GLU A 29 1.035 1.419 -6.963 1.00 0.00 C ATOM 443 C GLU A 29 0.597 0.874 -5.613 1.00 0.00 C ATOM 444 O GLU A 29 -0.569 0.537 -5.411 1.00 0.00 O ATOM 445 CB GLU A 29 1.607 0.293 -7.829 1.00 0.00 C ATOM 446 CG GLU A 29 1.168 0.361 -9.282 1.00 0.00 C ATOM 447 CD GLU A 29 -0.302 0.030 -9.462 1.00 0.00 C ATOM 448 OE1 GLU A 29 -0.616 -1.148 -9.731 1.00 0.00 O ATOM 449 OE2 GLU A 29 -1.137 0.950 -9.335 1.00 0.00 O ATOM 0 H GLU A 29 2.966 2.225 -7.083 1.00 0.00 H new ATOM 0 HA GLU A 29 0.168 1.840 -7.473 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.696 0.329 -7.785 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.303 -0.666 -7.411 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.362 1.361 -9.670 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.768 -0.332 -9.872 1.00 0.00 H new ATOM 456 N LEU A 30 1.545 0.807 -4.685 1.00 0.00 N ATOM 457 CA LEU A 30 1.267 0.322 -3.343 1.00 0.00 C ATOM 458 C LEU A 30 0.343 1.292 -2.618 1.00 0.00 C ATOM 459 O LEU A 30 -0.548 0.882 -1.873 1.00 0.00 O ATOM 460 CB LEU A 30 2.571 0.157 -2.561 1.00 0.00 C ATOM 461 CG LEU A 30 3.671 -0.620 -3.285 1.00 0.00 C ATOM 462 CD1 LEU A 30 4.938 -0.659 -2.445 1.00 0.00 C ATOM 463 CD2 LEU A 30 3.204 -2.032 -3.612 1.00 0.00 C ATOM 0 H LEU A 30 2.514 1.084 -4.840 1.00 0.00 H new ATOM 0 HA LEU A 30 0.775 -0.648 -3.415 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.953 1.147 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.350 -0.348 -1.621 1.00 0.00 H new ATOM 0 HG LEU A 30 3.894 -0.107 -4.221 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.710 -1.216 -2.976 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.285 0.358 -2.263 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.729 -1.147 -1.493 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.001 -2.569 -4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.952 -2.555 -2.689 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.325 -1.985 -4.254 1.00 0.00 H new ATOM 475 N VAL A 31 0.562 2.582 -2.850 1.00 0.00 N ATOM 476 CA VAL A 31 -0.249 3.621 -2.231 1.00 0.00 C ATOM 477 C VAL A 31 -1.690 3.548 -2.722 1.00 0.00 C ATOM 478 O VAL A 31 -2.632 3.578 -1.932 1.00 0.00 O ATOM 479 CB VAL A 31 0.318 5.024 -2.529 1.00 0.00 C ATOM 480 CG1 VAL A 31 -0.529 6.105 -1.870 1.00 0.00 C ATOM 481 CG2 VAL A 31 1.767 5.118 -2.076 1.00 0.00 C ATOM 0 H VAL A 31 1.297 2.932 -3.464 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.225 3.451 -1.155 1.00 0.00 H new ATOM 0 HB VAL A 31 0.284 5.185 -3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.108 7.085 -2.095 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.549 6.052 -2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.537 5.953 -0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.152 6.114 -2.293 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.826 4.932 -1.004 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.363 4.375 -2.606 1.00 0.00 H new ATOM 491 N GLN A 32 -1.849 3.447 -4.036 1.00 0.00 N ATOM 492 CA GLN A 32 -3.173 3.365 -4.641 1.00 0.00 C ATOM 493 C GLN A 32 -3.892 2.096 -4.202 1.00 0.00 C ATOM 494 O GLN A 32 -5.106 2.098 -3.998 1.00 0.00 O ATOM 495 CB GLN A 32 -3.064 3.402 -6.167 1.00 0.00 C ATOM 496 CG GLN A 32 -2.859 4.800 -6.728 1.00 0.00 C ATOM 497 CD GLN A 32 -3.374 4.940 -8.147 1.00 0.00 C ATOM 498 OE1 GLN A 32 -3.207 4.042 -8.971 1.00 0.00 O ATOM 499 NE2 GLN A 32 -4.003 6.072 -8.439 1.00 0.00 N ATOM 0 H GLN A 32 -1.078 3.420 -4.703 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.753 4.225 -4.305 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.234 2.769 -6.479 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.970 2.976 -6.598 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.366 5.522 -6.088 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.797 5.045 -6.705 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.119 6.790 -7.724 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.370 6.224 -9.378 1.00 0.00 H new ATOM 508 N ARG A 33 -3.136 1.012 -4.053 1.00 0.00 N ATOM 509 CA ARG A 33 -3.711 -0.260 -3.632 1.00 0.00 C ATOM 510 C ARG A 33 -4.280 -0.144 -2.223 1.00 0.00 C ATOM 511 O ARG A 33 -5.399 -0.583 -1.957 1.00 0.00 O ATOM 512 CB ARG A 33 -2.656 -1.366 -3.683 1.00 0.00 C ATOM 513 CG ARG A 33 -3.231 -2.743 -3.973 1.00 0.00 C ATOM 514 CD ARG A 33 -2.357 -3.522 -4.944 1.00 0.00 C ATOM 515 NE ARG A 33 -2.563 -3.098 -6.326 1.00 0.00 N ATOM 516 CZ ARG A 33 -1.749 -3.418 -7.330 1.00 0.00 C ATOM 517 NH1 ARG A 33 -0.673 -4.163 -7.108 1.00 0.00 N ATOM 518 NH2 ARG A 33 -2.011 -2.991 -8.557 1.00 0.00 N ATOM 0 H ARG A 33 -2.129 0.989 -4.217 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.519 -0.516 -4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.921 -1.120 -4.449 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.127 -1.396 -2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.328 -3.301 -3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.234 -2.639 -4.388 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.309 -3.388 -4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.575 -4.586 -4.855 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.379 -2.523 -6.535 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.467 -4.493 -6.165 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.052 -4.406 -7.880 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.836 -2.417 -8.732 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.388 -3.236 -9.326 1.00 0.00 H new ATOM 532 N LEU A 34 -3.509 0.467 -1.329 1.00 0.00 N ATOM 533 CA LEU A 34 -3.947 0.661 0.047 1.00 0.00 C ATOM 534 C LEU A 34 -5.111 1.641 0.090 1.00 0.00 C ATOM 535 O LEU A 34 -6.043 1.490 0.881 1.00 0.00 O ATOM 536 CB LEU A 34 -2.793 1.179 0.908 1.00 0.00 C ATOM 537 CG LEU A 34 -1.770 0.121 1.325 1.00 0.00 C ATOM 538 CD1 LEU A 34 -0.395 0.746 1.492 1.00 0.00 C ATOM 539 CD2 LEU A 34 -2.209 -0.563 2.612 1.00 0.00 C ATOM 0 H LEU A 34 -2.580 0.835 -1.533 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.275 -0.299 0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.276 1.966 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.207 1.636 1.807 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.710 -0.632 0.539 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.320 -0.021 1.789 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.080 1.190 0.548 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.437 1.519 2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.471 -1.313 2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.297 0.178 3.406 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.174 -1.045 2.457 1.00 0.00 H new ATOM 551 N ILE A 35 -5.046 2.645 -0.779 1.00 0.00 N ATOM 552 CA ILE A 35 -6.085 3.661 -0.866 1.00 0.00 C ATOM 553 C ILE A 35 -7.398 3.054 -1.355 1.00 0.00 C ATOM 554 O ILE A 35 -8.470 3.368 -0.837 1.00 0.00 O ATOM 555 CB ILE A 35 -5.655 4.807 -1.809 1.00 0.00 C ATOM 556 CG1 ILE A 35 -4.508 5.603 -1.183 1.00 0.00 C ATOM 557 CG2 ILE A 35 -6.826 5.725 -2.132 1.00 0.00 C ATOM 558 CD1 ILE A 35 -3.665 6.346 -2.196 1.00 0.00 C ATOM 0 H ILE A 35 -4.278 2.775 -1.437 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.237 4.067 0.134 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.310 4.365 -2.744 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.919 6.318 -0.470 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.869 4.923 -0.620 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.492 6.521 -2.797 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.614 5.151 -2.620 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.212 6.161 -1.210 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.871 6.888 -1.682 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.225 5.635 -2.895 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.291 7.051 -2.743 1.00 0.00 H new ATOM 570 N LYS A 36 -7.305 2.184 -2.356 1.00 0.00 N ATOM 571 CA LYS A 36 -8.484 1.534 -2.914 1.00 0.00 C ATOM 572 C LYS A 36 -9.126 0.605 -1.888 1.00 0.00 C ATOM 573 O LYS A 36 -10.348 0.581 -1.737 1.00 0.00 O ATOM 574 CB LYS A 36 -8.111 0.746 -4.173 1.00 0.00 C ATOM 575 CG LYS A 36 -8.419 1.484 -5.465 1.00 0.00 C ATOM 576 CD LYS A 36 -8.576 0.521 -6.632 1.00 0.00 C ATOM 577 CE LYS A 36 -8.514 1.247 -7.965 1.00 0.00 C ATOM 578 NZ LYS A 36 -8.473 0.299 -9.112 1.00 0.00 N ATOM 0 H LYS A 36 -6.426 1.914 -2.797 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.205 2.307 -3.180 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.047 0.511 -4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.647 -0.203 -4.170 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.334 2.064 -5.345 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.619 2.192 -5.681 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.791 -0.234 -6.591 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.527 -0.004 -6.546 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.382 1.899 -8.064 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.631 1.885 -7.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.431 0.834 -10.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.631 -0.307 -9.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.328 -0.293 -9.104 1.00 0.00 H new ATOM 592 N ASP A 37 -8.295 -0.157 -1.185 1.00 0.00 N ATOM 593 CA ASP A 37 -8.779 -1.086 -0.173 1.00 0.00 C ATOM 594 C ASP A 37 -9.469 -0.341 0.966 1.00 0.00 C ATOM 595 O ASP A 37 -10.502 -0.779 1.471 1.00 0.00 O ATOM 596 CB ASP A 37 -7.623 -1.922 0.378 1.00 0.00 C ATOM 597 CG ASP A 37 -8.088 -3.242 0.960 1.00 0.00 C ATOM 598 OD1 ASP A 37 -8.901 -3.927 0.304 1.00 0.00 O ATOM 599 OD2 ASP A 37 -7.640 -3.591 2.073 1.00 0.00 O ATOM 0 H ASP A 37 -7.281 -0.149 -1.299 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.506 -1.748 -0.644 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.905 -2.113 -0.419 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.102 -1.353 1.147 1.00 0.00 H new ATOM 604 N ASP A 38 -8.891 0.788 1.363 1.00 0.00 N ATOM 605 CA ASP A 38 -9.449 1.593 2.442 1.00 0.00 C ATOM 606 C ASP A 38 -10.739 2.276 2.000 1.00 0.00 C ATOM 607 O ASP A 38 -11.707 2.347 2.756 1.00 0.00 O ATOM 608 CB ASP A 38 -8.434 2.642 2.903 1.00 0.00 C ATOM 609 CG ASP A 38 -7.573 2.149 4.049 1.00 0.00 C ATOM 610 OD1 ASP A 38 -7.419 2.895 5.039 1.00 0.00 O ATOM 611 OD2 ASP A 38 -7.052 1.018 3.957 1.00 0.00 O ATOM 0 H ASP A 38 -8.037 1.166 0.953 1.00 0.00 H new ATOM 0 HA ASP A 38 -9.678 0.929 3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -7.795 2.918 2.064 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -8.963 3.544 3.211 1.00 0.00 H new ATOM 616 N GLU A 39 -10.742 2.777 0.771 1.00 0.00 N ATOM 617 CA GLU A 39 -11.910 3.455 0.223 1.00 0.00 C ATOM 618 C GLU A 39 -13.032 2.461 -0.062 1.00 0.00 C ATOM 619 O GLU A 39 -14.209 2.769 0.120 1.00 0.00 O ATOM 620 CB GLU A 39 -11.538 4.204 -1.058 1.00 0.00 C ATOM 621 CG GLU A 39 -11.160 5.658 -0.824 1.00 0.00 C ATOM 622 CD GLU A 39 -12.330 6.603 -1.019 1.00 0.00 C ATOM 623 OE1 GLU A 39 -13.054 6.862 -0.035 1.00 0.00 O ATOM 624 OE2 GLU A 39 -12.521 7.083 -2.156 1.00 0.00 O ATOM 0 H GLU A 39 -9.947 2.726 0.134 1.00 0.00 H new ATOM 0 HA GLU A 39 -12.264 4.172 0.964 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.704 3.693 -1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.379 4.163 -1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -10.772 5.770 0.188 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.356 5.935 -1.506 1.00 0.00 H new