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 Set 1.1: A 8 THR OG1 : rot 180:sc= 0.317 USER MOD Set 1.2: A 11 GLN : amide:sc= -0.401 K(o=-0.084,f=-6.7!) USER MOD Set 2.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 27 LYS NZ :NH3+ -176:sc= 1.3 (180deg=1.26) USER MOD Single : A 4 TYR OH : rot 68:sc= 0.91 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 83:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.117 X(o=-0.12,f=-0.12) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 -1.168 9.083 3.976 1.00 0.00 N ATOM 25 CA ASP A 3 -0.062 8.710 4.855 1.00 0.00 C ATOM 26 C ASP A 3 0.824 7.644 4.216 1.00 0.00 C ATOM 27 O ASP A 3 2.040 7.642 4.405 1.00 0.00 O ATOM 28 CB ASP A 3 -0.600 8.204 6.194 1.00 0.00 C ATOM 29 CG ASP A 3 0.353 8.479 7.341 1.00 0.00 C ATOM 30 OD1 ASP A 3 0.666 9.664 7.583 1.00 0.00 O ATOM 31 OD2 ASP A 3 0.785 7.509 7.998 1.00 0.00 O ATOM 0 HA ASP A 3 0.545 9.600 5.021 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.559 8.679 6.400 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.784 7.132 6.127 1.00 0.00 H new ATOM 36 N TYR A 4 0.209 6.738 3.463 1.00 0.00 N ATOM 37 CA TYR A 4 0.946 5.665 2.802 1.00 0.00 C ATOM 38 C TYR A 4 2.068 6.223 1.931 1.00 0.00 C ATOM 39 O TYR A 4 3.185 5.706 1.935 1.00 0.00 O ATOM 40 CB TYR A 4 -0.001 4.816 1.952 1.00 0.00 C ATOM 41 CG TYR A 4 -1.204 4.307 2.713 1.00 0.00 C ATOM 42 CD1 TYR A 4 -2.476 4.790 2.438 1.00 0.00 C ATOM 43 CD2 TYR A 4 -1.068 3.347 3.707 1.00 0.00 C ATOM 44 CE1 TYR A 4 -3.580 4.332 3.132 1.00 0.00 C ATOM 45 CE2 TYR A 4 -2.165 2.882 4.406 1.00 0.00 C ATOM 46 CZ TYR A 4 -3.419 3.378 4.114 1.00 0.00 C ATOM 47 OH TYR A 4 -4.515 2.917 4.807 1.00 0.00 O ATOM 0 H TYR A 4 -0.797 6.725 3.295 1.00 0.00 H new ATOM 0 HA TYR A 4 1.392 5.039 3.575 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.342 5.407 1.102 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.549 3.966 1.548 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.605 5.537 1.668 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.088 2.957 3.938 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.563 4.719 2.906 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.042 2.135 5.176 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.089 2.399 4.204 1.00 0.00 H new ATOM 57 N SER A 5 1.763 7.280 1.187 1.00 0.00 N ATOM 58 CA SER A 5 2.747 7.908 0.312 1.00 0.00 C ATOM 59 C SER A 5 3.937 8.433 1.112 1.00 0.00 C ATOM 60 O SER A 5 5.042 8.563 0.586 1.00 0.00 O ATOM 61 CB SER A 5 2.105 9.052 -0.475 1.00 0.00 C ATOM 62 OG SER A 5 2.605 9.105 -1.799 1.00 0.00 O ATOM 0 H SER A 5 0.843 7.720 1.172 1.00 0.00 H new ATOM 0 HA SER A 5 3.107 7.151 -0.385 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.023 8.920 -0.497 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.301 9.999 0.029 1.00 0.00 H new ATOM 0 HG SER A 5 2.177 9.843 -2.281 1.00 0.00 H new ATOM 68 N SER A 6 3.704 8.734 2.387 1.00 0.00 N ATOM 69 CA SER A 6 4.757 9.245 3.257 1.00 0.00 C ATOM 70 C SER A 6 5.628 8.114 3.798 1.00 0.00 C ATOM 71 O SER A 6 6.762 8.341 4.218 1.00 0.00 O ATOM 72 CB SER A 6 4.148 10.033 4.418 1.00 0.00 C ATOM 73 OG SER A 6 3.060 10.828 3.981 1.00 0.00 O ATOM 0 H SER A 6 2.795 8.633 2.839 1.00 0.00 H new ATOM 0 HA SER A 6 5.388 9.907 2.664 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.811 9.344 5.192 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.910 10.670 4.868 1.00 0.00 H new ATOM 0 HG SER A 6 2.688 11.320 4.742 1.00 0.00 H new ATOM 79 N LEU A 7 5.093 6.895 3.789 1.00 0.00 N ATOM 80 CA LEU A 7 5.831 5.736 4.283 1.00 0.00 C ATOM 81 C LEU A 7 6.826 5.238 3.242 1.00 0.00 C ATOM 82 O LEU A 7 6.649 5.454 2.043 1.00 0.00 O ATOM 83 CB LEU A 7 4.869 4.607 4.663 1.00 0.00 C ATOM 84 CG LEU A 7 3.544 5.059 5.277 1.00 0.00 C ATOM 85 CD1 LEU A 7 2.697 3.857 5.662 1.00 0.00 C ATOM 86 CD2 LEU A 7 3.793 5.948 6.485 1.00 0.00 C ATOM 0 H LEU A 7 4.155 6.685 3.447 1.00 0.00 H new ATOM 0 HA LEU A 7 6.383 6.046 5.170 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.655 4.018 3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.371 3.946 5.369 1.00 0.00 H new ATOM 0 HG LEU A 7 2.998 5.638 4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.758 4.198 6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.490 3.259 4.775 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.235 3.251 6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.839 6.261 6.910 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.359 5.394 7.234 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.359 6.828 6.179 1.00 0.00 H new ATOM 98 N THR A 8 7.873 4.568 3.711 1.00 0.00 N ATOM 99 CA THR A 8 8.899 4.031 2.825 1.00 0.00 C ATOM 100 C THR A 8 8.381 2.806 2.081 1.00 0.00 C ATOM 101 O THR A 8 7.317 2.278 2.404 1.00 0.00 O ATOM 102 CB THR A 8 10.146 3.653 3.625 1.00 0.00 C ATOM 103 OG1 THR A 8 9.957 2.416 4.290 1.00 0.00 O ATOM 104 CG2 THR A 8 10.526 4.683 4.669 1.00 0.00 C ATOM 0 H THR A 8 8.033 4.384 4.701 1.00 0.00 H new ATOM 0 HA THR A 8 9.157 4.802 2.099 1.00 0.00 H new ATOM 0 HB THR A 8 10.951 3.591 2.893 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.766 2.189 4.795 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.419 4.351 5.199 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.726 5.637 4.182 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.706 4.802 5.378 1.00 0.00 H new ATOM 112 N VAL A 9 9.143 2.350 1.093 1.00 0.00 N ATOM 113 CA VAL A 9 8.757 1.178 0.320 1.00 0.00 C ATOM 114 C VAL A 9 8.639 -0.039 1.229 1.00 0.00 C ATOM 115 O VAL A 9 7.707 -0.833 1.105 1.00 0.00 O ATOM 116 CB VAL A 9 9.767 0.878 -0.803 1.00 0.00 C ATOM 117 CG1 VAL A 9 9.282 -0.277 -1.667 1.00 0.00 C ATOM 118 CG2 VAL A 9 10.009 2.119 -1.649 1.00 0.00 C ATOM 0 H VAL A 9 10.027 2.773 0.810 1.00 0.00 H new ATOM 0 HA VAL A 9 7.791 1.394 -0.136 1.00 0.00 H new ATOM 0 HB VAL A 9 10.712 0.586 -0.346 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.010 -0.473 -2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.165 -1.168 -1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.323 -0.018 -2.116 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.725 1.888 -2.437 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.069 2.443 -2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.406 2.916 -1.020 1.00 0.00 H new ATOM 128 N VAL A 10 9.585 -0.169 2.155 1.00 0.00 N ATOM 129 CA VAL A 10 9.579 -1.277 3.097 1.00 0.00 C ATOM 130 C VAL A 10 8.365 -1.188 4.012 1.00 0.00 C ATOM 131 O VAL A 10 7.727 -2.196 4.317 1.00 0.00 O ATOM 132 CB VAL A 10 10.858 -1.298 3.956 1.00 0.00 C ATOM 133 CG1 VAL A 10 10.897 -2.543 4.829 1.00 0.00 C ATOM 134 CG2 VAL A 10 12.096 -1.217 3.075 1.00 0.00 C ATOM 0 H VAL A 10 10.363 0.480 2.271 1.00 0.00 H new ATOM 0 HA VAL A 10 9.537 -2.197 2.514 1.00 0.00 H new ATOM 0 HB VAL A 10 10.847 -0.425 4.609 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.808 -2.539 5.428 1.00 0.00 H new ATOM 0 HG12 VAL A 10 10.029 -2.552 5.488 1.00 0.00 H new ATOM 0 HG13 VAL A 10 10.882 -3.431 4.197 1.00 0.00 H new ATOM 0 HG21 VAL A 10 12.989 -1.233 3.700 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.114 -2.068 2.394 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.073 -0.292 2.499 1.00 0.00 H new ATOM 144 N GLN A 11 8.042 0.032 4.435 1.00 0.00 N ATOM 145 CA GLN A 11 6.894 0.256 5.302 1.00 0.00 C ATOM 146 C GLN A 11 5.606 -0.089 4.565 1.00 0.00 C ATOM 147 O GLN A 11 4.750 -0.806 5.085 1.00 0.00 O ATOM 148 CB GLN A 11 6.856 1.712 5.771 1.00 0.00 C ATOM 149 CG GLN A 11 7.607 1.952 7.070 1.00 0.00 C ATOM 150 CD GLN A 11 7.639 3.417 7.461 1.00 0.00 C ATOM 151 OE1 GLN A 11 7.942 4.283 6.641 1.00 0.00 O ATOM 152 NE2 GLN A 11 7.328 3.701 8.721 1.00 0.00 N ATOM 0 H GLN A 11 8.559 0.877 4.191 1.00 0.00 H new ATOM 0 HA GLN A 11 6.986 -0.390 6.175 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.280 2.347 4.993 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.817 2.017 5.900 1.00 0.00 H new ATOM 0 HG2 GLN A 11 7.138 1.377 7.868 1.00 0.00 H new ATOM 0 HG3 GLN A 11 8.628 1.584 6.969 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.083 2.951 9.367 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.334 4.669 9.042 1.00 0.00 H new ATOM 161 N LEU A 12 5.483 0.419 3.343 1.00 0.00 N ATOM 162 CA LEU A 12 4.309 0.160 2.522 1.00 0.00 C ATOM 163 C LEU A 12 4.164 -1.334 2.255 1.00 0.00 C ATOM 164 O LEU A 12 3.062 -1.880 2.304 1.00 0.00 O ATOM 165 CB LEU A 12 4.412 0.918 1.198 1.00 0.00 C ATOM 166 CG LEU A 12 3.872 2.348 1.229 1.00 0.00 C ATOM 167 CD1 LEU A 12 4.659 3.236 0.276 1.00 0.00 C ATOM 168 CD2 LEU A 12 2.392 2.366 0.879 1.00 0.00 C ATOM 0 H LEU A 12 6.184 1.013 2.900 1.00 0.00 H new ATOM 0 HA LEU A 12 3.428 0.507 3.062 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.458 0.947 0.894 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.873 0.359 0.433 1.00 0.00 H new ATOM 0 HG LEU A 12 3.990 2.740 2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.261 4.250 0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.708 3.248 0.572 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.573 2.847 -0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.024 3.392 0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.250 1.956 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.840 1.764 1.601 1.00 0.00 H new ATOM 180 N LYS A 13 5.288 -1.988 1.977 1.00 0.00 N ATOM 181 CA LYS A 13 5.290 -3.421 1.706 1.00 0.00 C ATOM 182 C LYS A 13 4.795 -4.198 2.922 1.00 0.00 C ATOM 183 O LYS A 13 4.052 -5.171 2.789 1.00 0.00 O ATOM 184 CB LYS A 13 6.696 -3.887 1.321 1.00 0.00 C ATOM 185 CG LYS A 13 6.861 -4.155 -0.166 1.00 0.00 C ATOM 186 CD LYS A 13 8.272 -3.839 -0.638 1.00 0.00 C ATOM 187 CE LYS A 13 9.052 -5.104 -0.957 1.00 0.00 C ATOM 188 NZ LYS A 13 9.121 -5.360 -2.422 1.00 0.00 N ATOM 0 H LYS A 13 6.208 -1.549 1.934 1.00 0.00 H new ATOM 0 HA LYS A 13 4.614 -3.613 0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.418 -3.130 1.628 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.933 -4.796 1.874 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.632 -5.200 -0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.146 -3.553 -0.726 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.227 -3.206 -1.524 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.796 -3.273 0.132 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.062 -5.019 -0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.583 -5.954 -0.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.661 -6.231 -2.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.159 -5.467 -2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.592 -4.561 -2.892 1.00 0.00 H new ATOM 202 N ASP A 14 5.205 -3.757 4.106 1.00 0.00 N ATOM 203 CA ASP A 14 4.796 -4.406 5.345 1.00 0.00 C ATOM 204 C ASP A 14 3.294 -4.259 5.547 1.00 0.00 C ATOM 205 O ASP A 14 2.622 -5.190 5.992 1.00 0.00 O ATOM 206 CB ASP A 14 5.550 -3.805 6.534 1.00 0.00 C ATOM 207 CG ASP A 14 6.634 -4.728 7.057 1.00 0.00 C ATOM 208 OD1 ASP A 14 7.639 -4.219 7.595 1.00 0.00 O ATOM 209 OD2 ASP A 14 6.476 -5.961 6.927 1.00 0.00 O ATOM 0 H ASP A 14 5.820 -2.953 4.233 1.00 0.00 H new ATOM 0 HA ASP A 14 5.038 -5.467 5.278 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.997 -2.857 6.236 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.844 -3.587 7.336 1.00 0.00 H new ATOM 214 N LEU A 15 2.772 -3.084 5.210 1.00 0.00 N ATOM 215 CA LEU A 15 1.347 -2.815 5.346 1.00 0.00 C ATOM 216 C LEU A 15 0.545 -3.706 4.410 1.00 0.00 C ATOM 217 O LEU A 15 -0.442 -4.322 4.812 1.00 0.00 O ATOM 218 CB LEU A 15 1.053 -1.343 5.053 1.00 0.00 C ATOM 219 CG LEU A 15 1.171 -0.407 6.257 1.00 0.00 C ATOM 220 CD1 LEU A 15 1.138 1.046 5.808 1.00 0.00 C ATOM 221 CD2 LEU A 15 0.057 -0.683 7.255 1.00 0.00 C ATOM 0 H LEU A 15 3.315 -2.304 4.841 1.00 0.00 H new ATOM 0 HA LEU A 15 1.052 -3.034 6.372 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.737 -0.999 4.277 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.044 -1.263 4.648 1.00 0.00 H new ATOM 0 HG LEU A 15 2.127 -0.593 6.747 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.223 1.698 6.678 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.970 1.236 5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.198 1.247 5.295 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.155 -0.009 8.106 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.909 -0.524 6.775 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.125 -1.715 7.600 1.00 0.00 H new ATOM 233 N LEU A 16 0.984 -3.779 3.159 1.00 0.00 N ATOM 234 CA LEU A 16 0.320 -4.604 2.164 1.00 0.00 C ATOM 235 C LEU A 16 0.378 -6.069 2.575 1.00 0.00 C ATOM 236 O LEU A 16 -0.604 -6.802 2.452 1.00 0.00 O ATOM 237 CB LEU A 16 0.983 -4.413 0.801 1.00 0.00 C ATOM 238 CG LEU A 16 0.752 -3.045 0.153 1.00 0.00 C ATOM 239 CD1 LEU A 16 2.065 -2.461 -0.349 1.00 0.00 C ATOM 240 CD2 LEU A 16 -0.253 -3.154 -0.984 1.00 0.00 C ATOM 0 H LEU A 16 1.799 -3.274 2.811 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.725 -4.301 2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.056 -4.569 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.616 -5.185 0.124 1.00 0.00 H new ATOM 0 HG LEU A 16 0.344 -2.373 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.880 -1.489 -0.806 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.754 -2.343 0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.503 -3.132 -1.088 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.404 -2.172 -1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.125 -3.843 -1.739 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.202 -3.526 -0.597 1.00 0.00 H new ATOM 252 N THR A 17 1.534 -6.487 3.079 1.00 0.00 N ATOM 253 CA THR A 17 1.716 -7.861 3.524 1.00 0.00 C ATOM 254 C THR A 17 0.707 -8.197 4.613 1.00 0.00 C ATOM 255 O THR A 17 0.076 -9.254 4.589 1.00 0.00 O ATOM 256 CB THR A 17 3.141 -8.065 4.043 1.00 0.00 C ATOM 257 OG1 THR A 17 4.090 -7.753 3.038 1.00 0.00 O ATOM 258 CG2 THR A 17 3.414 -9.479 4.507 1.00 0.00 C ATOM 0 H THR A 17 2.357 -5.894 3.189 1.00 0.00 H new ATOM 0 HA THR A 17 1.554 -8.528 2.677 1.00 0.00 H new ATOM 0 HB THR A 17 3.234 -7.395 4.898 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.244 -6.785 3.023 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.442 -9.553 4.862 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.731 -9.734 5.317 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.266 -10.169 3.677 1.00 0.00 H new ATOM 266 N LYS A 18 0.550 -7.278 5.557 1.00 0.00 N ATOM 267 CA LYS A 18 -0.394 -7.459 6.651 1.00 0.00 C ATOM 268 C LYS A 18 -1.830 -7.409 6.133 1.00 0.00 C ATOM 269 O LYS A 18 -2.730 -8.022 6.708 1.00 0.00 O ATOM 270 CB LYS A 18 -0.186 -6.383 7.718 1.00 0.00 C ATOM 271 CG LYS A 18 -0.860 -6.702 9.044 1.00 0.00 C ATOM 272 CD LYS A 18 0.159 -7.020 10.128 1.00 0.00 C ATOM 273 CE LYS A 18 0.317 -5.865 11.104 1.00 0.00 C ATOM 274 NZ LYS A 18 1.748 -5.518 11.327 1.00 0.00 N ATOM 0 H LYS A 18 1.065 -6.398 5.587 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.217 -8.437 7.098 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.883 -6.251 7.886 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.569 -5.434 7.344 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.471 -5.855 9.355 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.533 -7.550 8.916 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.151 -7.914 10.669 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.122 -7.243 9.669 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.213 -4.992 10.722 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.145 -6.128 12.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.813 -4.726 11.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.249 -6.343 11.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.183 -5.242 10.424 1.00 0.00 H new ATOM 288 N ARG A 19 -2.036 -6.670 5.045 1.00 0.00 N ATOM 289 CA ARG A 19 -3.364 -6.535 4.452 1.00 0.00 C ATOM 290 C ARG A 19 -3.615 -7.606 3.389 1.00 0.00 C ATOM 291 O ARG A 19 -4.716 -7.701 2.845 1.00 0.00 O ATOM 292 CB ARG A 19 -3.520 -5.141 3.836 1.00 0.00 C ATOM 293 CG ARG A 19 -4.330 -4.184 4.695 1.00 0.00 C ATOM 294 CD ARG A 19 -3.433 -3.202 5.433 1.00 0.00 C ATOM 295 NE ARG A 19 -4.173 -2.037 5.912 1.00 0.00 N ATOM 296 CZ ARG A 19 -4.911 -2.031 7.021 1.00 0.00 C ATOM 297 NH1 ARG A 19 -5.012 -3.125 7.766 1.00 0.00 N ATOM 298 NH2 ARG A 19 -5.549 -0.928 7.386 1.00 0.00 N ATOM 0 H ARG A 19 -1.302 -6.157 4.557 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.101 -6.669 5.244 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.531 -4.715 3.666 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.999 -5.235 2.861 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.033 -3.636 4.067 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.921 -4.751 5.415 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.963 -3.705 6.278 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.632 -2.875 4.771 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.122 -1.178 5.365 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.523 -3.977 7.490 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.579 -3.114 8.614 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.475 -0.084 6.818 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.114 -0.923 8.235 1.00 0.00 H new ATOM 312 N ASN A 20 -2.596 -8.410 3.095 1.00 0.00 N ATOM 313 CA ASN A 20 -2.717 -9.470 2.098 1.00 0.00 C ATOM 314 C ASN A 20 -2.884 -8.890 0.697 1.00 0.00 C ATOM 315 O ASN A 20 -3.718 -9.350 -0.083 1.00 0.00 O ATOM 316 CB ASN A 20 -3.900 -10.384 2.430 1.00 0.00 C ATOM 317 CG ASN A 20 -3.918 -10.802 3.887 1.00 0.00 C ATOM 318 OD1 ASN A 20 -4.812 -10.422 4.644 1.00 0.00 O ATOM 319 ND2 ASN A 20 -2.927 -11.590 4.288 1.00 0.00 N ATOM 0 H ASN A 20 -1.677 -8.347 3.533 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.798 -10.056 2.120 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.831 -9.870 2.191 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.856 -11.273 1.801 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.886 -11.905 5.257 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.207 -11.881 3.627 1.00 0.00 H new ATOM 326 N LEU A 21 -2.084 -7.875 0.384 1.00 0.00 N ATOM 327 CA LEU A 21 -2.142 -7.232 -0.924 1.00 0.00 C ATOM 328 C LEU A 21 -0.829 -7.414 -1.679 1.00 0.00 C ATOM 329 O LEU A 21 0.243 -7.462 -1.077 1.00 0.00 O ATOM 330 CB LEU A 21 -2.452 -5.741 -0.768 1.00 0.00 C ATOM 331 CG LEU A 21 -3.592 -5.416 0.199 1.00 0.00 C ATOM 332 CD1 LEU A 21 -3.459 -3.993 0.721 1.00 0.00 C ATOM 333 CD2 LEU A 21 -4.939 -5.613 -0.479 1.00 0.00 C ATOM 0 H LEU A 21 -1.389 -7.481 1.018 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.939 -7.704 -1.499 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.551 -5.231 -0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.699 -5.332 -1.748 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.531 -6.100 1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.278 -3.779 1.407 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.509 -3.885 1.245 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.494 -3.294 -0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.738 -5.377 0.224 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.011 -4.954 -1.344 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.035 -6.649 -0.803 1.00 0.00 H new ATOM 345 N SER A 22 -0.921 -7.517 -3.001 1.00 0.00 N ATOM 346 CA SER A 22 0.259 -7.695 -3.840 1.00 0.00 C ATOM 347 C SER A 22 1.148 -6.456 -3.798 1.00 0.00 C ATOM 348 O SER A 22 0.675 -5.334 -3.979 1.00 0.00 O ATOM 349 CB SER A 22 -0.154 -7.993 -5.282 1.00 0.00 C ATOM 350 OG SER A 22 0.848 -8.733 -5.957 1.00 0.00 O ATOM 0 H SER A 22 -1.801 -7.480 -3.515 1.00 0.00 H new ATOM 0 HA SER A 22 0.826 -8.540 -3.451 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.089 -8.553 -5.287 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.339 -7.058 -5.811 1.00 0.00 H new ATOM 0 HG SER A 22 0.559 -8.912 -6.876 1.00 0.00 H new ATOM 356 N VAL A 23 2.438 -6.667 -3.561 1.00 0.00 N ATOM 357 CA VAL A 23 3.394 -5.569 -3.497 1.00 0.00 C ATOM 358 C VAL A 23 4.276 -5.521 -4.743 1.00 0.00 C ATOM 359 O VAL A 23 5.346 -4.914 -4.732 1.00 0.00 O ATOM 360 CB VAL A 23 4.293 -5.682 -2.253 1.00 0.00 C ATOM 361 CG1 VAL A 23 3.492 -5.415 -0.988 1.00 0.00 C ATOM 362 CG2 VAL A 23 4.955 -7.050 -2.196 1.00 0.00 C ATOM 0 H VAL A 23 2.846 -7.590 -3.410 1.00 0.00 H new ATOM 0 HA VAL A 23 2.810 -4.650 -3.438 1.00 0.00 H new ATOM 0 HB VAL A 23 5.076 -4.928 -2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.145 -5.500 -0.119 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.071 -4.410 -1.029 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.685 -6.143 -0.908 1.00 0.00 H new ATOM 0 HG21 VAL A 23 5.587 -7.112 -1.310 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.188 -7.824 -2.150 1.00 0.00 H new ATOM 0 HG23 VAL A 23 5.565 -7.196 -3.087 1.00 0.00 H new ATOM 372 N GLY A 24 3.823 -6.167 -5.814 1.00 0.00 N ATOM 373 CA GLY A 24 4.589 -6.183 -7.047 1.00 0.00 C ATOM 374 C GLY A 24 4.598 -4.839 -7.747 1.00 0.00 C ATOM 375 O GLY A 24 5.527 -4.526 -8.492 1.00 0.00 O ATOM 0 H GLY A 24 2.941 -6.678 -5.850 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.614 -6.481 -6.829 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.174 -6.935 -7.718 1.00 0.00 H new ATOM 379 N GLY A 25 3.562 -4.041 -7.510 1.00 0.00 N ATOM 380 CA GLY A 25 3.478 -2.732 -8.134 1.00 0.00 C ATOM 381 C GLY A 25 4.502 -1.758 -7.585 1.00 0.00 C ATOM 382 O GLY A 25 5.082 -1.989 -6.524 1.00 0.00 O ATOM 0 H GLY A 25 2.780 -4.276 -6.898 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.621 -2.836 -9.209 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.478 -2.325 -7.984 1.00 0.00 H new ATOM 386 N LEU A 26 4.723 -0.665 -8.308 1.00 0.00 N ATOM 387 CA LEU A 26 5.683 0.349 -7.888 1.00 0.00 C ATOM 388 C LEU A 26 5.199 1.068 -6.633 1.00 0.00 C ATOM 389 O LEU A 26 4.062 0.883 -6.201 1.00 0.00 O ATOM 390 CB LEU A 26 5.914 1.360 -9.012 1.00 0.00 C ATOM 391 CG LEU A 26 6.427 0.763 -10.325 1.00 0.00 C ATOM 392 CD1 LEU A 26 5.808 1.480 -11.516 1.00 0.00 C ATOM 393 CD2 LEU A 26 7.946 0.838 -10.386 1.00 0.00 C ATOM 0 H LEU A 26 4.250 -0.459 -9.188 1.00 0.00 H new ATOM 0 HA LEU A 26 6.625 -0.150 -7.659 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.977 1.882 -9.209 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.628 2.107 -8.667 1.00 0.00 H new ATOM 0 HG LEU A 26 6.132 -0.286 -10.365 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.185 1.042 -12.440 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.724 1.375 -11.480 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.072 2.537 -11.482 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.294 0.409 -11.326 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.262 1.879 -10.323 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.372 0.279 -9.553 1.00 0.00 H new ATOM 405 N LYS A 27 6.070 1.892 -6.053 1.00 0.00 N ATOM 406 CA LYS A 27 5.732 2.641 -4.845 1.00 0.00 C ATOM 407 C LYS A 27 4.377 3.330 -4.983 1.00 0.00 C ATOM 408 O LYS A 27 3.542 3.265 -4.081 1.00 0.00 O ATOM 409 CB LYS A 27 6.815 3.679 -4.547 1.00 0.00 C ATOM 410 CG LYS A 27 6.683 4.318 -3.174 1.00 0.00 C ATOM 411 CD LYS A 27 6.028 5.687 -3.255 1.00 0.00 C ATOM 412 CE LYS A 27 5.807 6.281 -1.874 1.00 0.00 C ATOM 413 NZ LYS A 27 5.803 7.769 -1.903 1.00 0.00 N ATOM 0 H LYS A 27 7.015 2.058 -6.400 1.00 0.00 H new ATOM 0 HA LYS A 27 5.673 1.934 -4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.793 3.204 -4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.778 4.459 -5.307 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.094 3.670 -2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.669 4.412 -2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.654 6.357 -3.844 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.073 5.604 -3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.859 5.923 -1.473 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.590 5.933 -1.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.717 8.135 -0.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.690 8.110 -2.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.999 8.103 -2.471 1.00 0.00 H new ATOM 427 N ASN A 28 4.165 3.984 -6.119 1.00 0.00 N ATOM 428 CA ASN A 28 2.910 4.680 -6.375 1.00 0.00 C ATOM 429 C ASN A 28 1.751 3.690 -6.443 1.00 0.00 C ATOM 430 O ASN A 28 0.633 3.997 -6.028 1.00 0.00 O ATOM 431 CB ASN A 28 2.997 5.472 -7.680 1.00 0.00 C ATOM 432 CG ASN A 28 2.128 6.714 -7.662 1.00 0.00 C ATOM 433 OD1 ASN A 28 2.599 7.811 -7.366 1.00 0.00 O ATOM 434 ND2 ASN A 28 0.849 6.545 -7.980 1.00 0.00 N ATOM 0 H ASN A 28 4.845 4.047 -6.877 1.00 0.00 H new ATOM 0 HA ASN A 28 2.730 5.372 -5.553 1.00 0.00 H new ATOM 0 HB2 ASN A 28 4.033 5.760 -7.859 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.696 4.833 -8.510 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.215 7.344 -7.985 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.501 5.616 -8.219 1.00 0.00 H new ATOM 441 N GLU A 29 2.031 2.498 -6.959 1.00 0.00 N ATOM 442 CA GLU A 29 1.016 1.459 -7.073 1.00 0.00 C ATOM 443 C GLU A 29 0.651 0.925 -5.695 1.00 0.00 C ATOM 444 O GLU A 29 -0.505 0.598 -5.426 1.00 0.00 O ATOM 445 CB GLU A 29 1.518 0.318 -7.962 1.00 0.00 C ATOM 446 CG GLU A 29 1.127 0.469 -9.423 1.00 0.00 C ATOM 447 CD GLU A 29 0.044 -0.507 -9.842 1.00 0.00 C ATOM 448 OE1 GLU A 29 0.292 -1.307 -10.768 1.00 0.00 O ATOM 449 OE2 GLU A 29 -1.052 -0.471 -9.244 1.00 0.00 O ATOM 0 H GLU A 29 2.952 2.228 -7.304 1.00 0.00 H new ATOM 0 HA GLU A 29 0.126 1.893 -7.530 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.604 0.262 -7.889 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.124 -0.626 -7.585 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.781 1.487 -9.599 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.007 0.319 -10.048 1.00 0.00 H new ATOM 456 N LEU A 30 1.650 0.848 -4.824 1.00 0.00 N ATOM 457 CA LEU A 30 1.448 0.362 -3.468 1.00 0.00 C ATOM 458 C LEU A 30 0.548 1.313 -2.687 1.00 0.00 C ATOM 459 O LEU A 30 -0.408 0.888 -2.037 1.00 0.00 O ATOM 460 CB LEU A 30 2.793 0.212 -2.756 1.00 0.00 C ATOM 461 CG LEU A 30 3.786 -0.742 -3.426 1.00 0.00 C ATOM 462 CD1 LEU A 30 4.993 -0.969 -2.528 1.00 0.00 C ATOM 463 CD2 LEU A 30 3.116 -2.066 -3.767 1.00 0.00 C ATOM 0 H LEU A 30 2.611 1.117 -5.035 1.00 0.00 H new ATOM 0 HA LEU A 30 0.963 -0.613 -3.520 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.256 1.196 -2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.610 -0.136 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 30 4.127 -0.285 -4.355 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.689 -1.649 -3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.489 -0.017 -2.338 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.667 -1.403 -1.583 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.840 -2.728 -4.242 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.743 -2.531 -2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.285 -1.888 -4.449 1.00 0.00 H new ATOM 475 N VAL A 31 0.857 2.604 -2.760 1.00 0.00 N ATOM 476 CA VAL A 31 0.074 3.615 -2.063 1.00 0.00 C ATOM 477 C VAL A 31 -1.364 3.625 -2.563 1.00 0.00 C ATOM 478 O VAL A 31 -2.308 3.616 -1.774 1.00 0.00 O ATOM 479 CB VAL A 31 0.680 5.020 -2.239 1.00 0.00 C ATOM 480 CG1 VAL A 31 -0.069 6.038 -1.391 1.00 0.00 C ATOM 481 CG2 VAL A 31 2.161 5.011 -1.889 1.00 0.00 C ATOM 0 H VAL A 31 1.643 2.973 -3.295 1.00 0.00 H new ATOM 0 HA VAL A 31 0.089 3.357 -1.004 1.00 0.00 H new ATOM 0 HB VAL A 31 0.578 5.309 -3.285 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.375 7.024 -1.530 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.115 6.065 -1.695 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.003 5.755 -0.340 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.572 6.012 -2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.288 4.699 -0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.685 4.316 -2.544 1.00 0.00 H new ATOM 491 N GLN A 32 -1.521 3.634 -3.880 1.00 0.00 N ATOM 492 CA GLN A 32 -2.845 3.638 -4.491 1.00 0.00 C ATOM 493 C GLN A 32 -3.591 2.350 -4.160 1.00 0.00 C ATOM 494 O GLN A 32 -4.810 2.356 -3.980 1.00 0.00 O ATOM 495 CB GLN A 32 -2.731 3.803 -6.009 1.00 0.00 C ATOM 496 CG GLN A 32 -3.001 5.220 -6.488 1.00 0.00 C ATOM 497 CD GLN A 32 -3.957 5.268 -7.664 1.00 0.00 C ATOM 498 OE1 GLN A 32 -3.537 5.279 -8.821 1.00 0.00 O ATOM 499 NE2 GLN A 32 -5.253 5.295 -7.373 1.00 0.00 N ATOM 0 H GLN A 32 -0.749 3.639 -4.546 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.406 4.480 -4.086 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.731 3.506 -6.324 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.433 3.124 -6.494 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.413 5.805 -5.666 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.059 5.689 -6.772 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.557 5.284 -6.400 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.944 5.326 -8.123 1.00 0.00 H new ATOM 508 N ARG A 33 -2.853 1.248 -4.073 1.00 0.00 N ATOM 509 CA ARG A 33 -3.451 -0.043 -3.755 1.00 0.00 C ATOM 510 C ARG A 33 -4.088 -0.004 -2.372 1.00 0.00 C ATOM 511 O ARG A 33 -5.219 -0.454 -2.186 1.00 0.00 O ATOM 512 CB ARG A 33 -2.396 -1.150 -3.816 1.00 0.00 C ATOM 513 CG ARG A 33 -2.979 -2.551 -3.745 1.00 0.00 C ATOM 514 CD ARG A 33 -2.060 -3.571 -4.396 1.00 0.00 C ATOM 515 NE ARG A 33 -2.600 -4.926 -4.316 1.00 0.00 N ATOM 516 CZ ARG A 33 -3.612 -5.365 -5.059 1.00 0.00 C ATOM 517 NH1 ARG A 33 -4.199 -4.562 -5.937 1.00 0.00 N ATOM 518 NH2 ARG A 33 -4.041 -6.613 -4.924 1.00 0.00 N ATOM 0 H ARG A 33 -1.844 1.223 -4.218 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.224 -0.256 -4.493 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.828 -1.048 -4.741 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.693 -1.016 -2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.147 -2.824 -2.703 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.950 -2.567 -4.239 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.905 -3.304 -5.441 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.084 -3.541 -3.911 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.176 -5.573 -3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.875 -3.601 -6.046 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.975 -4.906 -6.503 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.595 -7.236 -4.250 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.817 -6.950 -5.494 1.00 0.00 H new ATOM 532 N LEU A 34 -3.363 0.555 -1.409 1.00 0.00 N ATOM 533 CA LEU A 34 -3.867 0.675 -0.049 1.00 0.00 C ATOM 534 C LEU A 34 -5.035 1.652 -0.017 1.00 0.00 C ATOM 535 O LEU A 34 -5.999 1.470 0.728 1.00 0.00 O ATOM 536 CB LEU A 34 -2.758 1.148 0.893 1.00 0.00 C ATOM 537 CG LEU A 34 -1.781 0.058 1.341 1.00 0.00 C ATOM 538 CD1 LEU A 34 -0.345 0.552 1.250 1.00 0.00 C ATOM 539 CD2 LEU A 34 -2.100 -0.395 2.759 1.00 0.00 C ATOM 0 H LEU A 34 -2.425 0.931 -1.547 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.210 -0.304 0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.194 1.939 0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.217 1.589 1.778 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.892 -0.796 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.333 -0.238 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.119 0.825 0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.219 1.423 1.892 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.395 -1.170 3.061 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.019 0.453 3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.114 -0.793 2.794 1.00 0.00 H new ATOM 551 N ILE A 35 -4.937 2.687 -0.844 1.00 0.00 N ATOM 552 CA ILE A 35 -5.974 3.704 -0.938 1.00 0.00 C ATOM 553 C ILE A 35 -7.266 3.107 -1.490 1.00 0.00 C ATOM 554 O ILE A 35 -8.352 3.358 -0.966 1.00 0.00 O ATOM 555 CB ILE A 35 -5.514 4.873 -1.839 1.00 0.00 C ATOM 556 CG1 ILE A 35 -4.350 5.618 -1.185 1.00 0.00 C ATOM 557 CG2 ILE A 35 -6.661 5.831 -2.127 1.00 0.00 C ATOM 558 CD1 ILE A 35 -3.476 6.360 -2.172 1.00 0.00 C ATOM 0 H ILE A 35 -4.142 2.843 -1.463 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.161 4.085 0.066 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.179 4.456 -2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.746 6.327 -0.458 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.737 4.905 -0.634 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.307 6.642 -2.763 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.463 5.296 -2.635 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.036 6.242 -1.190 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.671 6.865 -1.638 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.051 5.653 -2.885 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.075 7.097 -2.706 1.00 0.00 H new ATOM 570 N LYS A 36 -7.141 2.313 -2.549 1.00 0.00 N ATOM 571 CA LYS A 36 -8.297 1.678 -3.169 1.00 0.00 C ATOM 572 C LYS A 36 -8.933 0.664 -2.223 1.00 0.00 C ATOM 573 O LYS A 36 -10.155 0.597 -2.100 1.00 0.00 O ATOM 574 CB LYS A 36 -7.890 0.990 -4.474 1.00 0.00 C ATOM 575 CG LYS A 36 -9.025 0.869 -5.479 1.00 0.00 C ATOM 576 CD LYS A 36 -8.776 1.726 -6.711 1.00 0.00 C ATOM 577 CE LYS A 36 -7.999 0.963 -7.772 1.00 0.00 C ATOM 578 NZ LYS A 36 -7.007 1.832 -8.466 1.00 0.00 N ATOM 0 H LYS A 36 -6.250 2.094 -2.995 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.031 2.453 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.071 1.548 -4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.510 -0.006 -4.247 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.138 -0.173 -5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.961 1.170 -5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.729 2.057 -7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.223 2.621 -6.427 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.484 0.121 -7.310 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.693 0.549 -8.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.498 1.275 -9.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.501 2.622 -8.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.329 2.207 -7.772 1.00 0.00 H new ATOM 592 N ASP A 37 -8.094 -0.122 -1.557 1.00 0.00 N ATOM 593 CA ASP A 37 -8.572 -1.132 -0.621 1.00 0.00 C ATOM 594 C ASP A 37 -9.337 -0.488 0.530 1.00 0.00 C ATOM 595 O ASP A 37 -10.391 -0.975 0.938 1.00 0.00 O ATOM 596 CB ASP A 37 -7.399 -1.951 -0.078 1.00 0.00 C ATOM 597 CG ASP A 37 -7.693 -3.438 -0.054 1.00 0.00 C ATOM 598 OD1 ASP A 37 -7.775 -4.044 -1.143 1.00 0.00 O ATOM 599 OD2 ASP A 37 -7.842 -3.998 1.053 1.00 0.00 O ATOM 0 H ASP A 37 -7.079 -0.079 -1.648 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.251 -1.796 -1.156 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.517 -1.768 -0.692 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.161 -1.614 0.931 1.00 0.00 H new ATOM 604 N ASP A 38 -8.798 0.611 1.049 1.00 0.00 N ATOM 605 CA ASP A 38 -9.430 1.323 2.154 1.00 0.00 C ATOM 606 C ASP A 38 -10.773 1.905 1.729 1.00 0.00 C ATOM 607 O ASP A 38 -11.747 1.861 2.482 1.00 0.00 O ATOM 608 CB ASP A 38 -8.514 2.439 2.660 1.00 0.00 C ATOM 609 CG ASP A 38 -7.616 1.981 3.792 1.00 0.00 C ATOM 610 OD1 ASP A 38 -7.995 2.173 4.966 1.00 0.00 O ATOM 611 OD2 ASP A 38 -6.533 1.429 3.505 1.00 0.00 O ATOM 0 H ASP A 38 -7.926 1.027 0.722 1.00 0.00 H new ATOM 0 HA ASP A 38 -9.602 0.611 2.961 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -7.899 2.802 1.836 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -9.121 3.278 2.999 1.00 0.00 H new ATOM 616 N GLU A 39 -10.818 2.447 0.519 1.00 0.00 N ATOM 617 CA GLU A 39 -12.041 3.039 -0.010 1.00 0.00 C ATOM 618 C GLU A 39 -13.144 1.991 -0.128 1.00 0.00 C ATOM 619 O GLU A 39 -14.326 2.299 0.022 1.00 0.00 O ATOM 620 CB GLU A 39 -11.776 3.676 -1.375 1.00 0.00 C ATOM 621 CG GLU A 39 -11.520 5.173 -1.307 1.00 0.00 C ATOM 622 CD GLU A 39 -12.698 5.989 -1.806 1.00 0.00 C ATOM 623 OE1 GLU A 39 -12.471 7.104 -2.322 1.00 0.00 O ATOM 624 OE2 GLU A 39 -13.846 5.514 -1.680 1.00 0.00 O ATOM 0 H GLU A 39 -10.021 2.489 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 39 -12.372 3.812 0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.915 3.189 -1.833 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.631 3.491 -2.025 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.298 5.454 -0.277 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.638 5.414 -1.900 1.00 0.00 H new