USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=7 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 Single : A 4 TYR OH : rot -26:sc= -0.45 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 8 THR OG1 : rot 180:sc= 0.328 USER MOD Single : A 11 GLN : amide:sc= -0.275 K(o=-0.28,f=-9.1!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 71:sc= 0.27 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=-0.44) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.595 F(o=-2.1!,f=-0.59) USER MOD Single : A 32 GLN : amide:sc= -3.04 K(o=-3,f=-5.6!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 -1.201 9.144 3.685 1.00 0.00 N ATOM 25 CA ASP A 3 -0.147 8.792 4.630 1.00 0.00 C ATOM 26 C ASP A 3 0.723 7.664 4.083 1.00 0.00 C ATOM 27 O ASP A 3 1.910 7.575 4.398 1.00 0.00 O ATOM 28 CB ASP A 3 -0.755 8.378 5.971 1.00 0.00 C ATOM 29 CG ASP A 3 -0.915 9.550 6.920 1.00 0.00 C ATOM 30 OD1 ASP A 3 -1.894 10.311 6.762 1.00 0.00 O ATOM 31 OD2 ASP A 3 -0.064 9.709 7.818 1.00 0.00 O ATOM 0 HA ASP A 3 0.481 9.670 4.778 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.728 7.918 5.799 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.122 7.622 6.436 1.00 0.00 H new ATOM 36 N TYR A 4 0.126 6.804 3.264 1.00 0.00 N ATOM 37 CA TYR A 4 0.848 5.682 2.674 1.00 0.00 C ATOM 38 C TYR A 4 2.044 6.170 1.861 1.00 0.00 C ATOM 39 O TYR A 4 3.157 5.668 2.015 1.00 0.00 O ATOM 40 CB TYR A 4 -0.085 4.860 1.783 1.00 0.00 C ATOM 41 CG TYR A 4 -1.296 4.320 2.509 1.00 0.00 C ATOM 42 CD1 TYR A 4 -2.565 4.826 2.256 1.00 0.00 C ATOM 43 CD2 TYR A 4 -1.172 3.304 3.448 1.00 0.00 C ATOM 44 CE1 TYR A 4 -3.675 4.336 2.918 1.00 0.00 C ATOM 45 CE2 TYR A 4 -2.277 2.807 4.113 1.00 0.00 C ATOM 46 CZ TYR A 4 -3.525 3.326 3.845 1.00 0.00 C ATOM 47 OH TYR A 4 -4.628 2.835 4.504 1.00 0.00 O ATOM 0 H TYR A 4 -0.856 6.862 2.994 1.00 0.00 H new ATOM 0 HA TYR A 4 1.215 5.053 3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.418 5.480 0.950 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.474 4.027 1.357 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.686 5.616 1.529 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.195 2.895 3.662 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.654 4.742 2.711 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.163 2.016 4.839 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.323 3.525 4.538 1.00 0.00 H new ATOM 57 N SER A 5 1.805 7.151 0.998 1.00 0.00 N ATOM 58 CA SER A 5 2.861 7.708 0.161 1.00 0.00 C ATOM 59 C SER A 5 3.992 8.278 1.014 1.00 0.00 C ATOM 60 O SER A 5 5.133 8.379 0.560 1.00 0.00 O ATOM 61 CB SER A 5 2.297 8.800 -0.750 1.00 0.00 C ATOM 62 OG SER A 5 3.102 8.969 -1.903 1.00 0.00 O ATOM 0 H SER A 5 0.889 7.577 0.860 1.00 0.00 H new ATOM 0 HA SER A 5 3.264 6.902 -0.453 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.281 8.541 -1.047 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.239 9.741 -0.202 1.00 0.00 H new ATOM 0 HG SER A 5 2.719 9.671 -2.469 1.00 0.00 H new ATOM 68 N SER A 6 3.671 8.650 2.250 1.00 0.00 N ATOM 69 CA SER A 6 4.663 9.210 3.160 1.00 0.00 C ATOM 70 C SER A 6 5.545 8.115 3.758 1.00 0.00 C ATOM 71 O SER A 6 6.651 8.386 4.226 1.00 0.00 O ATOM 72 CB SER A 6 3.972 9.990 4.280 1.00 0.00 C ATOM 73 OG SER A 6 4.694 11.164 4.605 1.00 0.00 O ATOM 0 H SER A 6 2.733 8.574 2.643 1.00 0.00 H new ATOM 0 HA SER A 6 5.298 9.887 2.588 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.961 10.255 3.972 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.881 9.359 5.164 1.00 0.00 H new ATOM 0 HG SER A 6 4.231 11.645 5.322 1.00 0.00 H new ATOM 79 N LEU A 7 5.052 6.880 3.739 1.00 0.00 N ATOM 80 CA LEU A 7 5.804 5.752 4.281 1.00 0.00 C ATOM 81 C LEU A 7 6.832 5.251 3.274 1.00 0.00 C ATOM 82 O LEU A 7 6.698 5.469 2.071 1.00 0.00 O ATOM 83 CB LEU A 7 4.858 4.611 4.667 1.00 0.00 C ATOM 84 CG LEU A 7 3.505 5.049 5.230 1.00 0.00 C ATOM 85 CD1 LEU A 7 2.668 3.836 5.609 1.00 0.00 C ATOM 86 CD2 LEU A 7 3.698 5.961 6.430 1.00 0.00 C ATOM 0 H LEU A 7 4.139 6.635 3.356 1.00 0.00 H new ATOM 0 HA LEU A 7 6.328 6.096 5.173 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.684 3.991 3.787 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.355 3.983 5.406 1.00 0.00 H new ATOM 0 HG LEU A 7 2.974 5.605 4.458 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.709 4.166 6.008 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.501 3.219 4.726 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.194 3.253 6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.725 6.263 6.818 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.249 5.430 7.206 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.259 6.846 6.128 1.00 0.00 H new ATOM 98 N THR A 8 7.859 4.572 3.777 1.00 0.00 N ATOM 99 CA THR A 8 8.910 4.033 2.923 1.00 0.00 C ATOM 100 C THR A 8 8.410 2.814 2.159 1.00 0.00 C ATOM 101 O THR A 8 7.326 2.301 2.433 1.00 0.00 O ATOM 102 CB THR A 8 10.131 3.648 3.761 1.00 0.00 C ATOM 103 OG1 THR A 8 9.914 2.412 4.420 1.00 0.00 O ATOM 104 CG2 THR A 8 10.483 4.676 4.816 1.00 0.00 C ATOM 0 H THR A 8 7.985 4.383 4.771 1.00 0.00 H new ATOM 0 HA THR A 8 9.194 4.805 2.208 1.00 0.00 H new ATOM 0 HB THR A 8 10.958 3.581 3.054 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.705 2.180 4.950 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.357 4.340 5.374 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.703 5.630 4.336 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.642 4.799 5.499 1.00 0.00 H new ATOM 112 N VAL A 9 9.210 2.347 1.206 1.00 0.00 N ATOM 113 CA VAL A 9 8.842 1.180 0.417 1.00 0.00 C ATOM 114 C VAL A 9 8.697 -0.043 1.316 1.00 0.00 C ATOM 115 O VAL A 9 7.761 -0.829 1.168 1.00 0.00 O ATOM 116 CB VAL A 9 9.884 0.886 -0.682 1.00 0.00 C ATOM 117 CG1 VAL A 9 9.446 -0.297 -1.535 1.00 0.00 C ATOM 118 CG2 VAL A 9 10.110 2.118 -1.546 1.00 0.00 C ATOM 0 H VAL A 9 10.112 2.757 0.963 1.00 0.00 H new ATOM 0 HA VAL A 9 7.888 1.399 -0.063 1.00 0.00 H new ATOM 0 HB VAL A 9 10.827 0.627 -0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.194 -0.488 -2.304 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.340 -1.180 -0.905 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.490 -0.071 -2.007 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.848 1.892 -2.316 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.171 2.409 -2.017 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.473 2.937 -0.925 1.00 0.00 H new ATOM 128 N VAL A 10 9.624 -0.188 2.257 1.00 0.00 N ATOM 129 CA VAL A 10 9.593 -1.303 3.190 1.00 0.00 C ATOM 130 C VAL A 10 8.363 -1.214 4.084 1.00 0.00 C ATOM 131 O VAL A 10 7.717 -2.222 4.374 1.00 0.00 O ATOM 132 CB VAL A 10 10.856 -1.342 4.071 1.00 0.00 C ATOM 133 CG1 VAL A 10 10.872 -2.596 4.931 1.00 0.00 C ATOM 134 CG2 VAL A 10 12.110 -1.260 3.213 1.00 0.00 C ATOM 0 H VAL A 10 10.405 0.454 2.392 1.00 0.00 H new ATOM 0 HA VAL A 10 9.554 -2.218 2.598 1.00 0.00 H new ATOM 0 HB VAL A 10 10.839 -0.476 4.733 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.772 -2.604 5.546 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.993 -2.607 5.575 1.00 0.00 H new ATOM 0 HG13 VAL A 10 10.863 -3.477 4.290 1.00 0.00 H new ATOM 0 HG21 VAL A 10 12.992 -1.289 3.853 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.135 -2.104 2.523 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.103 -0.329 2.647 1.00 0.00 H new ATOM 144 N GLN A 11 8.037 0.003 4.509 1.00 0.00 N ATOM 145 CA GLN A 11 6.876 0.228 5.359 1.00 0.00 C ATOM 146 C GLN A 11 5.595 -0.099 4.600 1.00 0.00 C ATOM 147 O GLN A 11 4.719 -0.798 5.110 1.00 0.00 O ATOM 148 CB GLN A 11 6.842 1.678 5.846 1.00 0.00 C ATOM 149 CG GLN A 11 7.617 1.905 7.134 1.00 0.00 C ATOM 150 CD GLN A 11 7.822 3.375 7.439 1.00 0.00 C ATOM 151 OE1 GLN A 11 7.816 4.215 6.540 1.00 0.00 O ATOM 152 NE2 GLN A 11 8.006 3.694 8.716 1.00 0.00 N ATOM 0 H GLN A 11 8.561 0.847 4.278 1.00 0.00 H new ATOM 0 HA GLN A 11 6.950 -0.429 6.226 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.249 2.324 5.068 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.805 1.977 5.998 1.00 0.00 H new ATOM 0 HG2 GLN A 11 7.084 1.437 7.962 1.00 0.00 H new ATOM 0 HG3 GLN A 11 8.587 1.414 7.061 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.003 2.965 9.429 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.150 4.668 8.983 1.00 0.00 H new ATOM 161 N LEU A 12 5.501 0.405 3.374 1.00 0.00 N ATOM 162 CA LEU A 12 4.335 0.160 2.537 1.00 0.00 C ATOM 163 C LEU A 12 4.195 -1.328 2.242 1.00 0.00 C ATOM 164 O LEU A 12 3.090 -1.871 2.244 1.00 0.00 O ATOM 165 CB LEU A 12 4.449 0.944 1.229 1.00 0.00 C ATOM 166 CG LEU A 12 3.893 2.368 1.278 1.00 0.00 C ATOM 167 CD1 LEU A 12 4.249 3.124 0.008 1.00 0.00 C ATOM 168 CD2 LEU A 12 2.386 2.343 1.481 1.00 0.00 C ATOM 0 H LEU A 12 6.219 0.985 2.939 1.00 0.00 H new ATOM 0 HA LEU A 12 3.448 0.495 3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.499 0.990 0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.927 0.393 0.446 1.00 0.00 H new ATOM 0 HG LEU A 12 4.346 2.886 2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.845 4.135 0.061 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.333 3.171 -0.095 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.824 2.608 -0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.006 3.364 1.514 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.917 1.807 0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.154 1.839 2.419 1.00 0.00 H new ATOM 180 N LYS A 13 5.325 -1.983 1.993 1.00 0.00 N ATOM 181 CA LYS A 13 5.333 -3.412 1.700 1.00 0.00 C ATOM 182 C LYS A 13 4.866 -4.213 2.911 1.00 0.00 C ATOM 183 O LYS A 13 4.202 -5.240 2.769 1.00 0.00 O ATOM 184 CB LYS A 13 6.735 -3.860 1.279 1.00 0.00 C ATOM 185 CG LYS A 13 6.809 -4.359 -0.154 1.00 0.00 C ATOM 186 CD LYS A 13 8.073 -3.878 -0.849 1.00 0.00 C ATOM 187 CE LYS A 13 8.262 -4.555 -2.198 1.00 0.00 C ATOM 188 NZ LYS A 13 9.505 -5.376 -2.238 1.00 0.00 N ATOM 0 H LYS A 13 6.247 -1.547 1.988 1.00 0.00 H new ATOM 0 HA LYS A 13 4.642 -3.597 0.877 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.426 -3.026 1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.071 -4.652 1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.780 -5.449 -0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.935 -4.013 -0.706 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.025 -2.798 -0.987 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.937 -4.080 -0.216 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.401 -5.189 -2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.301 -3.798 -2.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.597 -5.821 -3.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.329 -4.767 -2.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.457 -6.114 -1.507 1.00 0.00 H new ATOM 202 N ASP A 14 5.213 -3.734 4.101 1.00 0.00 N ATOM 203 CA ASP A 14 4.825 -4.405 5.335 1.00 0.00 C ATOM 204 C ASP A 14 3.315 -4.333 5.529 1.00 0.00 C ATOM 205 O ASP A 14 2.666 -5.335 5.834 1.00 0.00 O ATOM 206 CB ASP A 14 5.536 -3.772 6.532 1.00 0.00 C ATOM 207 CG ASP A 14 5.885 -4.790 7.602 1.00 0.00 C ATOM 208 OD1 ASP A 14 6.963 -5.412 7.500 1.00 0.00 O ATOM 209 OD2 ASP A 14 5.080 -4.963 8.540 1.00 0.00 O ATOM 0 H ASP A 14 5.761 -2.885 4.236 1.00 0.00 H new ATOM 0 HA ASP A 14 5.120 -5.452 5.263 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.447 -3.280 6.191 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.899 -3.000 6.963 1.00 0.00 H new ATOM 214 N LEU A 15 2.760 -3.140 5.341 1.00 0.00 N ATOM 215 CA LEU A 15 1.326 -2.935 5.489 1.00 0.00 C ATOM 216 C LEU A 15 0.558 -3.785 4.483 1.00 0.00 C ATOM 217 O LEU A 15 -0.490 -4.348 4.801 1.00 0.00 O ATOM 218 CB LEU A 15 0.978 -1.458 5.300 1.00 0.00 C ATOM 219 CG LEU A 15 1.054 -0.608 6.569 1.00 0.00 C ATOM 220 CD1 LEU A 15 0.861 0.864 6.236 1.00 0.00 C ATOM 221 CD2 LEU A 15 0.016 -1.068 7.582 1.00 0.00 C ATOM 0 H LEU A 15 3.282 -2.302 5.086 1.00 0.00 H new ATOM 0 HA LEU A 15 1.038 -3.239 6.495 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.652 -1.034 4.556 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.031 -1.387 4.893 1.00 0.00 H new ATOM 0 HG LEU A 15 2.043 -0.734 7.010 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.918 1.454 7.150 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.641 1.186 5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.115 1.007 5.772 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.085 -0.452 8.479 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.981 -0.972 7.151 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.199 -2.110 7.843 1.00 0.00 H new ATOM 233 N LEU A 16 1.093 -3.880 3.272 1.00 0.00 N ATOM 234 CA LEU A 16 0.464 -4.667 2.220 1.00 0.00 C ATOM 235 C LEU A 16 0.444 -6.142 2.602 1.00 0.00 C ATOM 236 O LEU A 16 -0.567 -6.822 2.435 1.00 0.00 O ATOM 237 CB LEU A 16 1.208 -4.477 0.897 1.00 0.00 C ATOM 238 CG LEU A 16 0.749 -3.275 0.064 1.00 0.00 C ATOM 239 CD1 LEU A 16 1.906 -2.317 -0.182 1.00 0.00 C ATOM 240 CD2 LEU A 16 0.142 -3.733 -1.256 1.00 0.00 C ATOM 0 H LEU A 16 1.961 -3.422 2.995 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.563 -4.323 2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.272 -4.369 1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.092 -5.381 0.299 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.019 -2.746 0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.558 -1.471 -0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.290 -1.957 0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.700 -2.835 -0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.177 -2.864 -1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.886 -4.291 -1.824 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.718 -4.373 -1.058 1.00 0.00 H new ATOM 252 N THR A 17 1.563 -6.631 3.126 1.00 0.00 N ATOM 253 CA THR A 17 1.660 -8.024 3.539 1.00 0.00 C ATOM 254 C THR A 17 0.606 -8.333 4.593 1.00 0.00 C ATOM 255 O THR A 17 -0.066 -9.364 4.535 1.00 0.00 O ATOM 256 CB THR A 17 3.058 -8.325 4.086 1.00 0.00 C ATOM 257 OG1 THR A 17 3.710 -7.131 4.481 1.00 0.00 O ATOM 258 CG2 THR A 17 3.952 -9.027 3.088 1.00 0.00 C ATOM 0 H THR A 17 2.412 -6.085 3.274 1.00 0.00 H new ATOM 0 HA THR A 17 1.485 -8.657 2.669 1.00 0.00 H new ATOM 0 HB THR A 17 2.899 -8.988 4.936 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.287 -6.780 5.292 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.927 -9.211 3.539 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.501 -9.977 2.800 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.073 -8.400 2.204 1.00 0.00 H new ATOM 266 N LYS A 18 0.458 -7.423 5.548 1.00 0.00 N ATOM 267 CA LYS A 18 -0.525 -7.583 6.611 1.00 0.00 C ATOM 268 C LYS A 18 -1.942 -7.472 6.057 1.00 0.00 C ATOM 269 O LYS A 18 -2.879 -8.056 6.600 1.00 0.00 O ATOM 270 CB LYS A 18 -0.305 -6.530 7.700 1.00 0.00 C ATOM 271 CG LYS A 18 0.718 -6.942 8.747 1.00 0.00 C ATOM 272 CD LYS A 18 0.536 -6.165 10.041 1.00 0.00 C ATOM 273 CE LYS A 18 -0.184 -6.994 11.092 1.00 0.00 C ATOM 274 NZ LYS A 18 -0.211 -6.312 12.415 1.00 0.00 N ATOM 0 H LYS A 18 1.007 -6.566 5.608 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.399 -8.575 7.046 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.019 -5.600 7.234 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.255 -6.325 8.193 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.626 -8.010 8.947 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.723 -6.776 8.360 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.510 -5.858 10.422 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.030 -5.255 9.843 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.205 -7.189 10.763 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.309 -7.961 11.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.711 -6.910 13.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.763 -6.148 12.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.704 -5.401 12.326 1.00 0.00 H new ATOM 288 N ARG A 19 -2.090 -6.716 4.971 1.00 0.00 N ATOM 289 CA ARG A 19 -3.393 -6.525 4.341 1.00 0.00 C ATOM 290 C ARG A 19 -3.640 -7.552 3.234 1.00 0.00 C ATOM 291 O ARG A 19 -4.723 -7.594 2.651 1.00 0.00 O ATOM 292 CB ARG A 19 -3.495 -5.107 3.772 1.00 0.00 C ATOM 293 CG ARG A 19 -4.372 -4.181 4.598 1.00 0.00 C ATOM 294 CD ARG A 19 -3.562 -3.425 5.639 1.00 0.00 C ATOM 295 NE ARG A 19 -3.950 -2.019 5.719 1.00 0.00 N ATOM 296 CZ ARG A 19 -5.030 -1.583 6.365 1.00 0.00 C ATOM 297 NH1 ARG A 19 -5.830 -2.440 6.987 1.00 0.00 N ATOM 298 NH2 ARG A 19 -5.309 -0.287 6.389 1.00 0.00 N ATOM 0 H ARG A 19 -1.323 -6.226 4.510 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.158 -6.668 5.105 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.495 -4.680 3.702 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.891 -5.159 2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.873 -3.471 3.940 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.150 -4.762 5.093 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.696 -3.894 6.614 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.502 -3.495 5.395 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.359 -1.331 5.253 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.619 -3.438 6.972 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.656 -2.101 7.480 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.697 0.375 5.913 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.136 0.048 6.884 1.00 0.00 H new ATOM 312 N ASN A 20 -2.634 -8.376 2.947 1.00 0.00 N ATOM 313 CA ASN A 20 -2.751 -9.397 1.910 1.00 0.00 C ATOM 314 C ASN A 20 -2.920 -8.761 0.534 1.00 0.00 C ATOM 315 O ASN A 20 -3.751 -9.195 -0.264 1.00 0.00 O ATOM 316 CB ASN A 20 -3.928 -10.329 2.207 1.00 0.00 C ATOM 317 CG ASN A 20 -3.820 -10.980 3.572 1.00 0.00 C ATOM 318 OD1 ASN A 20 -4.208 -10.397 4.584 1.00 0.00 O ATOM 319 ND2 ASN A 20 -3.291 -12.198 3.605 1.00 0.00 N ATOM 0 H ASN A 20 -1.730 -8.356 3.418 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.831 -9.981 1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.859 -9.764 2.149 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.977 -11.103 1.441 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.193 -12.688 4.494 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.983 -12.644 2.741 1.00 0.00 H new ATOM 326 N LEU A 21 -2.126 -7.731 0.261 1.00 0.00 N ATOM 327 CA LEU A 21 -2.186 -7.037 -1.021 1.00 0.00 C ATOM 328 C LEU A 21 -0.906 -7.262 -1.821 1.00 0.00 C ATOM 329 O LEU A 21 0.160 -7.497 -1.252 1.00 0.00 O ATOM 330 CB LEU A 21 -2.409 -5.539 -0.803 1.00 0.00 C ATOM 331 CG LEU A 21 -3.743 -5.170 -0.153 1.00 0.00 C ATOM 332 CD1 LEU A 21 -3.695 -3.753 0.398 1.00 0.00 C ATOM 333 CD2 LEU A 21 -4.880 -5.315 -1.154 1.00 0.00 C ATOM 0 H LEU A 21 -1.433 -7.358 0.910 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.024 -7.443 -1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.601 -5.154 -0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.339 -5.033 -1.766 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.923 -5.854 0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.653 -3.508 0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.905 -3.680 1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.492 -3.054 -0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.822 -5.049 -0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.704 -4.654 -2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.929 -6.347 -1.502 1.00 0.00 H new ATOM 345 N SER A 22 -1.020 -7.189 -3.143 1.00 0.00 N ATOM 346 CA SER A 22 0.129 -7.386 -4.021 1.00 0.00 C ATOM 347 C SER A 22 1.118 -6.232 -3.893 1.00 0.00 C ATOM 348 O SER A 22 0.753 -5.068 -4.054 1.00 0.00 O ATOM 349 CB SER A 22 -0.332 -7.521 -5.474 1.00 0.00 C ATOM 350 OG SER A 22 -0.428 -8.882 -5.855 1.00 0.00 O ATOM 0 H SER A 22 -1.895 -6.995 -3.630 1.00 0.00 H new ATOM 0 HA SER A 22 0.632 -8.305 -3.719 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.301 -7.036 -5.598 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.369 -7.005 -6.130 1.00 0.00 H new ATOM 0 HG SER A 22 -0.726 -8.941 -6.787 1.00 0.00 H new ATOM 356 N VAL A 23 2.372 -6.564 -3.603 1.00 0.00 N ATOM 357 CA VAL A 23 3.415 -5.557 -3.454 1.00 0.00 C ATOM 358 C VAL A 23 4.360 -5.549 -4.652 1.00 0.00 C ATOM 359 O VAL A 23 5.478 -5.039 -4.567 1.00 0.00 O ATOM 360 CB VAL A 23 4.237 -5.785 -2.171 1.00 0.00 C ATOM 361 CG1 VAL A 23 3.399 -5.483 -0.938 1.00 0.00 C ATOM 362 CG2 VAL A 23 4.771 -7.209 -2.126 1.00 0.00 C ATOM 0 H VAL A 23 2.690 -7.523 -3.467 1.00 0.00 H new ATOM 0 HA VAL A 23 2.910 -4.593 -3.391 1.00 0.00 H new ATOM 0 HB VAL A 23 5.087 -5.102 -2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.997 -5.650 -0.042 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.071 -4.444 -0.967 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.528 -6.138 -0.920 1.00 0.00 H new ATOM 0 HG21 VAL A 23 5.349 -7.352 -1.213 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.937 -7.911 -2.141 1.00 0.00 H new ATOM 0 HG23 VAL A 23 5.410 -7.386 -2.991 1.00 0.00 H new ATOM 372 N GLY A 24 3.909 -6.117 -5.767 1.00 0.00 N ATOM 373 CA GLY A 24 4.734 -6.162 -6.961 1.00 0.00 C ATOM 374 C GLY A 24 4.800 -4.825 -7.675 1.00 0.00 C ATOM 375 O GLY A 24 5.774 -4.535 -8.371 1.00 0.00 O ATOM 0 H GLY A 24 2.989 -6.546 -5.865 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.742 -6.475 -6.690 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.339 -6.915 -7.643 1.00 0.00 H new ATOM 379 N GLY A 25 3.762 -4.012 -7.506 1.00 0.00 N ATOM 380 CA GLY A 25 3.728 -2.711 -8.148 1.00 0.00 C ATOM 381 C GLY A 25 4.691 -1.724 -7.518 1.00 0.00 C ATOM 382 O GLY A 25 5.210 -1.964 -6.427 1.00 0.00 O ATOM 0 H GLY A 25 2.945 -4.231 -6.936 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.970 -2.825 -9.205 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.716 -2.310 -8.094 1.00 0.00 H new ATOM 386 N LEU A 26 4.928 -0.611 -8.204 1.00 0.00 N ATOM 387 CA LEU A 26 5.834 0.417 -7.706 1.00 0.00 C ATOM 388 C LEU A 26 5.253 1.100 -6.472 1.00 0.00 C ATOM 389 O LEU A 26 4.101 0.868 -6.109 1.00 0.00 O ATOM 390 CB LEU A 26 6.110 1.455 -8.795 1.00 0.00 C ATOM 391 CG LEU A 26 7.030 0.983 -9.923 1.00 0.00 C ATOM 392 CD1 LEU A 26 6.557 1.526 -11.262 1.00 0.00 C ATOM 393 CD2 LEU A 26 8.466 1.406 -9.651 1.00 0.00 C ATOM 0 H LEU A 26 4.505 -0.398 -9.107 1.00 0.00 H new ATOM 0 HA LEU A 26 6.772 -0.064 -7.427 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.159 1.766 -9.228 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.552 2.337 -8.331 1.00 0.00 H new ATOM 0 HG LEU A 26 6.994 -0.106 -9.964 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.224 1.179 -12.051 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.545 1.173 -11.461 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.562 2.616 -11.235 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.107 1.062 -10.463 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.518 2.493 -9.583 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.803 0.967 -8.712 1.00 0.00 H new ATOM 405 N LYS A 27 6.059 1.943 -5.830 1.00 0.00 N ATOM 406 CA LYS A 27 5.625 2.660 -4.633 1.00 0.00 C ATOM 407 C LYS A 27 4.257 3.304 -4.843 1.00 0.00 C ATOM 408 O LYS A 27 3.360 3.159 -4.013 1.00 0.00 O ATOM 409 CB LYS A 27 6.651 3.728 -4.254 1.00 0.00 C ATOM 410 CG LYS A 27 6.646 4.078 -2.775 1.00 0.00 C ATOM 411 CD LYS A 27 7.824 4.965 -2.407 1.00 0.00 C ATOM 412 CE LYS A 27 7.770 5.387 -0.948 1.00 0.00 C ATOM 413 NZ LYS A 27 8.916 6.263 -0.580 1.00 0.00 N ATOM 0 H LYS A 27 7.016 2.146 -6.119 1.00 0.00 H new ATOM 0 HA LYS A 27 5.542 1.938 -3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.646 3.380 -4.533 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.455 4.630 -4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.715 4.586 -2.524 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.680 3.163 -2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.755 4.432 -2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.827 5.850 -3.043 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.835 5.913 -0.757 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.772 4.501 -0.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.842 6.529 0.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.808 5.752 -0.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.900 7.121 -1.167 1.00 0.00 H new ATOM 427 N ASN A 28 4.104 4.010 -5.958 1.00 0.00 N ATOM 428 CA ASN A 28 2.843 4.669 -6.275 1.00 0.00 C ATOM 429 C ASN A 28 1.718 3.645 -6.394 1.00 0.00 C ATOM 430 O ASN A 28 0.571 3.921 -6.041 1.00 0.00 O ATOM 431 CB ASN A 28 2.971 5.477 -7.572 1.00 0.00 C ATOM 432 CG ASN A 28 2.957 4.604 -8.812 1.00 0.00 C ATOM 433 OD1 ASN A 28 1.772 4.140 -9.191 1.00 0.00 O flip ATOM 434 ND2 ASN A 28 3.995 4.351 -9.422 1.00 0.00 N flip ATOM 0 H ASN A 28 4.836 4.140 -6.656 1.00 0.00 H new ATOM 0 HA ASN A 28 2.600 5.354 -5.463 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.153 6.195 -7.630 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.898 6.051 -7.547 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.884 4.729 -9.095 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.967 3.763 -10.255 1.00 0.00 H new ATOM 441 N GLU A 29 2.060 2.458 -6.886 1.00 0.00 N ATOM 442 CA GLU A 29 1.088 1.385 -7.045 1.00 0.00 C ATOM 443 C GLU A 29 0.654 0.870 -5.681 1.00 0.00 C ATOM 444 O GLU A 29 -0.503 0.505 -5.476 1.00 0.00 O ATOM 445 CB GLU A 29 1.681 0.246 -7.877 1.00 0.00 C ATOM 446 CG GLU A 29 1.294 0.299 -9.346 1.00 0.00 C ATOM 447 CD GLU A 29 1.604 -0.992 -10.078 1.00 0.00 C ATOM 448 OE1 GLU A 29 0.867 -1.980 -9.878 1.00 0.00 O ATOM 449 OE2 GLU A 29 2.585 -1.015 -10.852 1.00 0.00 O ATOM 0 H GLU A 29 3.006 2.216 -7.182 1.00 0.00 H new ATOM 0 HA GLU A 29 0.216 1.777 -7.568 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.768 0.275 -7.795 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.355 -0.706 -7.458 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.228 0.513 -9.430 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.823 1.121 -9.828 1.00 0.00 H new ATOM 456 N LEU A 30 1.597 0.850 -4.749 1.00 0.00 N ATOM 457 CA LEU A 30 1.326 0.392 -3.398 1.00 0.00 C ATOM 458 C LEU A 30 0.416 1.379 -2.675 1.00 0.00 C ATOM 459 O LEU A 30 -0.445 0.985 -1.888 1.00 0.00 O ATOM 460 CB LEU A 30 2.636 0.228 -2.626 1.00 0.00 C ATOM 461 CG LEU A 30 3.664 -0.699 -3.278 1.00 0.00 C ATOM 462 CD1 LEU A 30 4.967 -0.683 -2.495 1.00 0.00 C ATOM 463 CD2 LEU A 30 3.120 -2.116 -3.380 1.00 0.00 C ATOM 0 H LEU A 30 2.560 1.148 -4.907 1.00 0.00 H new ATOM 0 HA LEU A 30 0.822 -0.573 -3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.088 1.211 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.407 -0.152 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 30 3.863 -0.336 -4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.687 -1.348 -2.973 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.367 0.331 -2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.783 -1.021 -1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.866 -2.759 -3.846 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.891 -2.490 -2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.213 -2.115 -3.985 1.00 0.00 H new ATOM 475 N VAL A 31 0.613 2.664 -2.951 1.00 0.00 N ATOM 476 CA VAL A 31 -0.190 3.708 -2.330 1.00 0.00 C ATOM 477 C VAL A 31 -1.632 3.650 -2.818 1.00 0.00 C ATOM 478 O VAL A 31 -2.570 3.669 -2.021 1.00 0.00 O ATOM 479 CB VAL A 31 0.392 5.105 -2.627 1.00 0.00 C ATOM 480 CG1 VAL A 31 -0.460 6.195 -1.993 1.00 0.00 C ATOM 481 CG2 VAL A 31 1.832 5.194 -2.144 1.00 0.00 C ATOM 0 H VAL A 31 1.321 3.006 -3.600 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.170 3.535 -1.254 1.00 0.00 H new ATOM 0 HB VAL A 31 0.381 5.258 -3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.028 7.171 -2.217 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.472 6.145 -2.394 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.490 6.051 -0.913 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.228 6.186 -2.361 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.867 5.017 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.434 4.443 -2.655 1.00 0.00 H new ATOM 491 N GLN A 32 -1.801 3.569 -4.131 1.00 0.00 N ATOM 492 CA GLN A 32 -3.131 3.498 -4.725 1.00 0.00 C ATOM 493 C GLN A 32 -3.836 2.211 -4.313 1.00 0.00 C ATOM 494 O GLN A 32 -5.054 2.190 -4.139 1.00 0.00 O ATOM 495 CB GLN A 32 -3.051 3.597 -6.251 1.00 0.00 C ATOM 496 CG GLN A 32 -2.141 2.561 -6.889 1.00 0.00 C ATOM 497 CD GLN A 32 -2.870 1.279 -7.239 1.00 0.00 C ATOM 498 OE1 GLN A 32 -2.721 0.261 -6.563 1.00 0.00 O ATOM 499 NE2 GLN A 32 -3.665 1.322 -8.302 1.00 0.00 N ATOM 0 H GLN A 32 -1.036 3.551 -4.805 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.711 4.344 -4.356 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.054 3.490 -6.665 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.699 4.592 -6.523 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.697 2.980 -7.792 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.322 2.334 -6.207 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.759 2.187 -8.834 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.182 0.490 -8.587 1.00 0.00 H new ATOM 508 N ARG A 33 -3.063 1.138 -4.154 1.00 0.00 N ATOM 509 CA ARG A 33 -3.627 -0.147 -3.756 1.00 0.00 C ATOM 510 C ARG A 33 -4.190 -0.063 -2.343 1.00 0.00 C ATOM 511 O ARG A 33 -5.305 -0.514 -2.078 1.00 0.00 O ATOM 512 CB ARG A 33 -2.565 -1.244 -3.833 1.00 0.00 C ATOM 513 CG ARG A 33 -3.139 -2.630 -4.084 1.00 0.00 C ATOM 514 CD ARG A 33 -2.350 -3.378 -5.146 1.00 0.00 C ATOM 515 NE ARG A 33 -2.988 -4.638 -5.519 1.00 0.00 N ATOM 516 CZ ARG A 33 -2.719 -5.302 -6.640 1.00 0.00 C ATOM 517 NH1 ARG A 33 -1.827 -4.831 -7.502 1.00 0.00 N ATOM 518 NH2 ARG A 33 -3.345 -6.442 -6.901 1.00 0.00 N ATOM 0 H ARG A 33 -2.053 1.134 -4.294 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.436 -0.395 -4.443 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.861 -1.002 -4.629 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.000 -1.257 -2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.132 -3.201 -3.155 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.179 -2.542 -4.397 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.246 -2.749 -6.030 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.344 -3.577 -4.777 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.681 -5.032 -4.882 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.343 -3.955 -7.307 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.626 -5.345 -8.360 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.032 -6.809 -6.242 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.139 -6.952 -7.760 1.00 0.00 H new ATOM 532 N LEU A 34 -3.418 0.536 -1.441 1.00 0.00 N ATOM 533 CA LEU A 34 -3.850 0.699 -0.059 1.00 0.00 C ATOM 534 C LEU A 34 -5.021 1.672 0.007 1.00 0.00 C ATOM 535 O LEU A 34 -5.940 1.508 0.808 1.00 0.00 O ATOM 536 CB LEU A 34 -2.695 1.206 0.807 1.00 0.00 C ATOM 537 CG LEU A 34 -1.701 0.132 1.251 1.00 0.00 C ATOM 538 CD1 LEU A 34 -0.298 0.712 1.353 1.00 0.00 C ATOM 539 CD2 LEU A 34 -2.128 -0.472 2.580 1.00 0.00 C ATOM 0 H LEU A 34 -2.493 0.915 -1.643 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.170 -0.270 0.324 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.154 1.973 0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.109 1.686 1.694 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.691 -0.659 0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.395 -0.067 1.670 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.008 1.096 0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.291 1.522 2.082 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.409 -1.234 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.167 0.309 3.339 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.114 -0.925 2.474 1.00 0.00 H new ATOM 551 N ILE A 35 -4.975 2.682 -0.855 1.00 0.00 N ATOM 552 CA ILE A 35 -6.022 3.692 -0.920 1.00 0.00 C ATOM 553 C ILE A 35 -7.336 3.078 -1.398 1.00 0.00 C ATOM 554 O ILE A 35 -8.402 3.367 -0.854 1.00 0.00 O ATOM 555 CB ILE A 35 -5.614 4.848 -1.863 1.00 0.00 C ATOM 556 CG1 ILE A 35 -4.455 5.640 -1.255 1.00 0.00 C ATOM 557 CG2 ILE A 35 -6.795 5.767 -2.151 1.00 0.00 C ATOM 558 CD1 ILE A 35 -3.605 6.355 -2.283 1.00 0.00 C ATOM 0 H ILE A 35 -4.217 2.822 -1.523 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.162 4.090 0.085 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.289 4.416 -2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.855 6.372 -0.554 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.823 4.961 -0.682 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.477 6.570 -2.816 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.593 5.196 -2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.161 6.193 -1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.803 6.895 -1.780 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.176 5.626 -2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.223 7.059 -2.840 1.00 0.00 H new ATOM 570 N LYS A 36 -7.251 2.232 -2.419 1.00 0.00 N ATOM 571 CA LYS A 36 -8.432 1.578 -2.970 1.00 0.00 C ATOM 572 C LYS A 36 -9.047 0.619 -1.956 1.00 0.00 C ATOM 573 O LYS A 36 -10.259 0.621 -1.738 1.00 0.00 O ATOM 574 CB LYS A 36 -8.072 0.823 -4.252 1.00 0.00 C ATOM 575 CG LYS A 36 -9.119 0.948 -5.346 1.00 0.00 C ATOM 576 CD LYS A 36 -8.481 1.020 -6.723 1.00 0.00 C ATOM 577 CE LYS A 36 -8.173 -0.364 -7.273 1.00 0.00 C ATOM 578 NZ LYS A 36 -6.751 -0.494 -7.691 1.00 0.00 N ATOM 0 H LYS A 36 -6.377 1.983 -2.882 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.166 2.349 -3.205 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.119 1.196 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.930 -0.231 -4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.796 0.095 -5.302 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.720 1.841 -5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.149 1.543 -7.407 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.562 1.603 -6.668 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.398 -1.114 -6.515 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.821 -0.568 -8.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.584 -1.452 -8.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.542 0.204 -8.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.132 -0.325 -6.873 1.00 0.00 H new ATOM 592 N ASP A 37 -8.203 -0.200 -1.337 1.00 0.00 N ATOM 593 CA ASP A 37 -8.663 -1.165 -0.345 1.00 0.00 C ATOM 594 C ASP A 37 -9.321 -0.460 0.836 1.00 0.00 C ATOM 595 O ASP A 37 -10.346 -0.909 1.349 1.00 0.00 O ATOM 596 CB ASP A 37 -7.494 -2.021 0.145 1.00 0.00 C ATOM 597 CG ASP A 37 -7.956 -3.279 0.856 1.00 0.00 C ATOM 598 OD1 ASP A 37 -8.893 -3.936 0.352 1.00 0.00 O ATOM 599 OD2 ASP A 37 -7.381 -3.608 1.914 1.00 0.00 O ATOM 0 H ASP A 37 -7.197 -0.215 -1.505 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.403 -1.810 -0.819 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.868 -2.296 -0.704 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.874 -1.432 0.821 1.00 0.00 H new ATOM 604 N ASP A 38 -8.725 0.648 1.265 1.00 0.00 N ATOM 605 CA ASP A 38 -9.253 1.416 2.386 1.00 0.00 C ATOM 606 C ASP A 38 -10.589 2.055 2.026 1.00 0.00 C ATOM 607 O ASP A 38 -11.516 2.081 2.835 1.00 0.00 O ATOM 608 CB ASP A 38 -8.254 2.494 2.811 1.00 0.00 C ATOM 609 CG ASP A 38 -7.334 2.025 3.921 1.00 0.00 C ATOM 610 OD1 ASP A 38 -7.304 2.680 4.984 1.00 0.00 O ATOM 611 OD2 ASP A 38 -6.644 1.002 3.728 1.00 0.00 O ATOM 0 H ASP A 38 -7.876 1.034 0.853 1.00 0.00 H new ATOM 0 HA ASP A 38 -9.412 0.732 3.220 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -7.657 2.792 1.949 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -8.798 3.379 3.143 1.00 0.00 H new ATOM 616 N GLU A 39 -10.677 2.572 0.807 1.00 0.00 N ATOM 617 CA GLU A 39 -11.898 3.214 0.335 1.00 0.00 C ATOM 618 C GLU A 39 -13.001 2.186 0.109 1.00 0.00 C ATOM 619 O GLU A 39 -14.175 2.452 0.366 1.00 0.00 O ATOM 620 CB GLU A 39 -11.627 3.984 -0.960 1.00 0.00 C ATOM 621 CG GLU A 39 -11.232 5.434 -0.734 1.00 0.00 C ATOM 622 CD GLU A 39 -11.862 6.374 -1.742 1.00 0.00 C ATOM 623 OE1 GLU A 39 -12.662 7.240 -1.328 1.00 0.00 O ATOM 624 OE2 GLU A 39 -11.558 6.244 -2.946 1.00 0.00 O ATOM 0 H GLU A 39 -9.917 2.559 0.127 1.00 0.00 H new ATOM 0 HA GLU A 39 -12.231 3.913 1.102 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.833 3.482 -1.512 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.519 3.952 -1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.527 5.735 0.271 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.147 5.524 -0.788 1.00 0.00 H new