USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 303 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 180:sc= -0.255 USER MOD Set 1.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 USER MOD Single : A 11 LYS NZ :NH3+ -151:sc= -0.306 (180deg=-1.26!) USER MOD Single : A 14 LYS NZ :NH3+ -133:sc= 0.175 (180deg=-0.0196) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 32 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.9!) USER MOD Single : A 33 GLN : amide:sc= -0.0167 X(o=-0.017,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -23:sc= 0.502 USER MOD Single : A 40 HIS : no HD1:sc= -0.125 X(o=-0.12,f=-0.021) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.431 1.218 8.122 1.00 0.00 N ATOM 2 CA GLY A 1 -13.464 0.778 9.504 1.00 0.00 C ATOM 3 C GLY A 1 -12.420 1.470 10.358 1.00 0.00 C ATOM 4 O GLY A 1 -12.718 1.937 11.458 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.163 0.716 7.580 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.610 2.242 8.079 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.497 1.012 7.714 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.453 0.969 9.919 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.305 -0.300 9.543 1.00 0.00 H new ATOM 8 N SER A 2 -11.193 1.535 9.852 1.00 0.00 N ATOM 9 CA SER A 2 -10.099 2.170 10.579 1.00 0.00 C ATOM 10 C SER A 2 -9.959 3.636 10.177 1.00 0.00 C ATOM 11 O SER A 2 -10.093 3.985 9.005 1.00 0.00 O ATOM 12 CB SER A 2 -8.786 1.430 10.316 1.00 0.00 C ATOM 13 OG SER A 2 -8.815 0.127 10.872 1.00 0.00 O ATOM 0 H SER A 2 -10.931 1.156 8.942 1.00 0.00 H new ATOM 0 HA SER A 2 -10.327 2.123 11.644 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.609 1.367 9.242 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.956 1.993 10.743 1.00 0.00 H new ATOM 0 HG SER A 2 -7.965 -0.326 10.689 1.00 0.00 H new ATOM 19 N SER A 3 -9.689 4.489 11.160 1.00 0.00 N ATOM 20 CA SER A 3 -9.535 5.917 10.912 1.00 0.00 C ATOM 21 C SER A 3 -8.176 6.410 11.400 1.00 0.00 C ATOM 22 O SER A 3 -7.440 5.680 12.063 1.00 0.00 O ATOM 23 CB SER A 3 -10.652 6.700 11.604 1.00 0.00 C ATOM 24 OG SER A 3 -10.512 6.651 13.013 1.00 0.00 O ATOM 0 H SER A 3 -9.572 4.216 12.136 1.00 0.00 H new ATOM 0 HA SER A 3 -9.597 6.082 9.836 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.634 7.737 11.270 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.620 6.289 11.317 1.00 0.00 H new ATOM 0 HG SER A 3 -11.237 7.160 13.432 1.00 0.00 H new ATOM 30 N GLY A 4 -7.850 7.655 11.066 1.00 0.00 N ATOM 31 CA GLY A 4 -6.580 8.224 11.478 1.00 0.00 C ATOM 32 C GLY A 4 -6.737 9.591 12.114 1.00 0.00 C ATOM 33 O GLY A 4 -7.818 9.942 12.588 1.00 0.00 O ATOM 0 H GLY A 4 -8.442 8.279 10.518 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.096 7.551 12.186 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.923 8.303 10.612 1.00 0.00 H new ATOM 37 N SER A 5 -5.656 10.364 12.127 1.00 0.00 N ATOM 38 CA SER A 5 -5.677 11.698 12.715 1.00 0.00 C ATOM 39 C SER A 5 -5.980 12.754 11.656 1.00 0.00 C ATOM 40 O SER A 5 -5.406 12.741 10.568 1.00 0.00 O ATOM 41 CB SER A 5 -4.337 12.004 13.387 1.00 0.00 C ATOM 42 OG SER A 5 -4.479 13.009 14.375 1.00 0.00 O ATOM 0 H SER A 5 -4.754 10.089 11.737 1.00 0.00 H new ATOM 0 HA SER A 5 -6.466 11.724 13.466 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.939 11.097 13.842 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.616 12.327 12.636 1.00 0.00 H new ATOM 0 HG SER A 5 -3.609 13.185 14.790 1.00 0.00 H new ATOM 48 N SER A 6 -6.888 13.668 11.984 1.00 0.00 N ATOM 49 CA SER A 6 -7.272 14.730 11.061 1.00 0.00 C ATOM 50 C SER A 6 -6.040 15.406 10.467 1.00 0.00 C ATOM 51 O SER A 6 -5.420 16.259 11.101 1.00 0.00 O ATOM 52 CB SER A 6 -8.142 15.766 11.775 1.00 0.00 C ATOM 53 OG SER A 6 -9.484 15.323 11.876 1.00 0.00 O ATOM 0 H SER A 6 -7.371 13.694 12.882 1.00 0.00 H new ATOM 0 HA SER A 6 -7.846 14.282 10.250 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.743 15.956 12.771 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.108 16.711 11.232 1.00 0.00 H new ATOM 0 HG SER A 6 -10.019 16.002 12.338 1.00 0.00 H new ATOM 59 N GLY A 7 -5.689 15.016 9.245 1.00 0.00 N ATOM 60 CA GLY A 7 -4.533 15.593 8.586 1.00 0.00 C ATOM 61 C GLY A 7 -4.849 16.914 7.911 1.00 0.00 C ATOM 62 O GLY A 7 -5.720 16.984 7.044 1.00 0.00 O ATOM 0 H GLY A 7 -6.185 14.311 8.700 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.739 15.743 9.318 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.154 14.891 7.844 1.00 0.00 H new ATOM 66 N THR A 8 -4.140 17.965 8.311 1.00 0.00 N ATOM 67 CA THR A 8 -4.351 19.290 7.742 1.00 0.00 C ATOM 68 C THR A 8 -3.478 19.506 6.511 1.00 0.00 C ATOM 69 O THR A 8 -2.273 19.260 6.542 1.00 0.00 O ATOM 70 CB THR A 8 -4.052 20.397 8.770 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.805 20.171 9.967 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.390 21.768 8.203 1.00 0.00 C ATOM 0 H THR A 8 -3.415 17.924 9.027 1.00 0.00 H new ATOM 0 HA THR A 8 -5.401 19.346 7.454 1.00 0.00 H new ATOM 0 HB THR A 8 -2.987 20.369 9.001 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.608 20.878 10.616 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.170 22.534 8.947 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.793 21.949 7.309 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.449 21.805 7.946 1.00 0.00 H new ATOM 80 N GLY A 9 -4.094 19.968 5.427 1.00 0.00 N ATOM 81 CA GLY A 9 -3.356 20.209 4.201 1.00 0.00 C ATOM 82 C GLY A 9 -3.967 19.501 3.008 1.00 0.00 C ATOM 83 O GLY A 9 -4.987 18.824 3.136 1.00 0.00 O ATOM 0 H GLY A 9 -5.091 20.180 5.376 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.322 21.281 4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.326 19.876 4.329 1.00 0.00 H new ATOM 87 N GLU A 10 -3.343 19.658 1.845 1.00 0.00 N ATOM 88 CA GLU A 10 -3.834 19.030 0.624 1.00 0.00 C ATOM 89 C GLU A 10 -3.243 17.633 0.455 1.00 0.00 C ATOM 90 O GLU A 10 -2.060 17.411 0.715 1.00 0.00 O ATOM 91 CB GLU A 10 -3.491 19.891 -0.593 1.00 0.00 C ATOM 92 CG GLU A 10 -4.341 21.145 -0.711 1.00 0.00 C ATOM 93 CD GLU A 10 -4.435 21.655 -2.136 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.716 20.841 -3.040 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.227 22.868 -2.346 1.00 0.00 O ATOM 0 H GLU A 10 -2.497 20.214 1.723 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.917 18.941 0.703 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.441 20.178 -0.540 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.613 19.293 -1.496 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.343 20.936 -0.337 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.920 21.925 -0.077 1.00 0.00 H new ATOM 102 N LYS A 11 -4.075 16.693 0.020 1.00 0.00 N ATOM 103 CA LYS A 11 -3.637 15.318 -0.185 1.00 0.00 C ATOM 104 C LYS A 11 -3.845 14.891 -1.635 1.00 0.00 C ATOM 105 O LYS A 11 -4.771 14.148 -1.962 1.00 0.00 O ATOM 106 CB LYS A 11 -4.398 14.375 0.750 1.00 0.00 C ATOM 107 CG LYS A 11 -5.900 14.382 0.530 1.00 0.00 C ATOM 108 CD LYS A 11 -6.653 14.063 1.811 1.00 0.00 C ATOM 109 CE LYS A 11 -6.871 15.309 2.654 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.737 15.554 3.587 1.00 0.00 N ATOM 0 H LYS A 11 -5.058 16.859 -0.198 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.572 15.264 0.042 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.024 13.361 0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.189 14.654 1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.210 15.359 0.159 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.160 13.652 -0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.616 13.615 1.566 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.096 13.325 2.388 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.996 16.172 2.000 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.794 15.205 3.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.084 16.049 4.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.315 14.646 3.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.018 16.139 3.114 1.00 0.00 H new ATOM 124 N PRO A 12 -2.963 15.369 -2.525 1.00 0.00 N ATOM 125 CA PRO A 12 -3.029 15.047 -3.954 1.00 0.00 C ATOM 126 C PRO A 12 -2.675 13.592 -4.238 1.00 0.00 C ATOM 127 O PRO A 12 -2.718 13.144 -5.384 1.00 0.00 O ATOM 128 CB PRO A 12 -1.987 15.982 -4.576 1.00 0.00 C ATOM 129 CG PRO A 12 -1.025 16.263 -3.474 1.00 0.00 C ATOM 130 CD PRO A 12 -1.834 16.259 -2.206 1.00 0.00 C ATOM 0 HA PRO A 12 -4.034 15.178 -4.355 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.490 15.512 -5.425 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.447 16.899 -4.943 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.241 15.507 -3.439 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.534 17.225 -3.621 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.255 15.887 -1.361 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.174 17.261 -1.943 1.00 0.00 H new ATOM 138 N TYR A 13 -2.325 12.857 -3.188 1.00 0.00 N ATOM 139 CA TYR A 13 -1.962 11.452 -3.324 1.00 0.00 C ATOM 140 C TYR A 13 -2.964 10.557 -2.601 1.00 0.00 C ATOM 141 O TYR A 13 -3.346 10.826 -1.462 1.00 0.00 O ATOM 142 CB TYR A 13 -0.556 11.211 -2.773 1.00 0.00 C ATOM 143 CG TYR A 13 0.452 12.251 -3.208 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.852 12.347 -4.535 1.00 0.00 C ATOM 145 CD2 TYR A 13 1.004 13.138 -2.292 1.00 0.00 C ATOM 146 CE1 TYR A 13 1.772 13.295 -4.937 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.924 14.090 -2.685 1.00 0.00 C ATOM 148 CZ TYR A 13 2.305 14.165 -4.008 1.00 0.00 C ATOM 149 OH TYR A 13 3.222 15.111 -4.403 1.00 0.00 O ATOM 0 H TYR A 13 -2.285 13.212 -2.233 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.978 11.201 -4.385 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.600 11.193 -1.684 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.213 10.228 -3.094 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.436 11.668 -5.265 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.708 13.082 -1.255 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.073 13.355 -5.973 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.343 14.772 -1.960 1.00 0.00 H new ATOM 0 HH TYR A 13 3.497 15.644 -3.628 1.00 0.00 H new ATOM 159 N LYS A 14 -3.387 9.491 -3.272 1.00 0.00 N ATOM 160 CA LYS A 14 -4.343 8.553 -2.696 1.00 0.00 C ATOM 161 C LYS A 14 -4.023 7.122 -3.115 1.00 0.00 C ATOM 162 O LYS A 14 -4.147 6.766 -4.288 1.00 0.00 O ATOM 163 CB LYS A 14 -5.767 8.916 -3.126 1.00 0.00 C ATOM 164 CG LYS A 14 -6.826 8.534 -2.106 1.00 0.00 C ATOM 165 CD LYS A 14 -7.223 7.073 -2.235 1.00 0.00 C ATOM 166 CE LYS A 14 -8.290 6.878 -3.302 1.00 0.00 C ATOM 167 NZ LYS A 14 -8.267 5.499 -3.864 1.00 0.00 N ATOM 0 H LYS A 14 -3.082 9.255 -4.216 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.269 8.619 -1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.820 9.989 -3.308 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.990 8.421 -4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.449 8.722 -1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.705 9.164 -2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.345 6.477 -2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.594 6.710 -1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.272 7.080 -2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.137 7.600 -4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.307 5.547 -4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.391 5.020 -3.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.087 4.966 -3.510 1.00 0.00 H new ATOM 181 N CYS A 15 -3.612 6.306 -2.151 1.00 0.00 N ATOM 182 CA CYS A 15 -3.275 4.913 -2.420 1.00 0.00 C ATOM 183 C CYS A 15 -4.370 4.236 -3.238 1.00 0.00 C ATOM 184 O CYS A 15 -5.528 4.186 -2.823 1.00 0.00 O ATOM 185 CB CYS A 15 -3.061 4.156 -1.108 1.00 0.00 C ATOM 186 SG CYS A 15 -2.932 2.349 -1.304 1.00 0.00 S ATOM 0 H CYS A 15 -3.504 6.585 -1.176 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.351 4.894 -2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.152 4.525 -0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.887 4.379 -0.433 1.00 0.00 H new ATOM 191 N SER A 16 -3.996 3.717 -4.403 1.00 0.00 N ATOM 192 CA SER A 16 -4.947 3.046 -5.282 1.00 0.00 C ATOM 193 C SER A 16 -5.015 1.554 -4.971 1.00 0.00 C ATOM 194 O SER A 16 -5.044 0.721 -5.877 1.00 0.00 O ATOM 195 CB SER A 16 -4.557 3.256 -6.746 1.00 0.00 C ATOM 196 OG SER A 16 -4.609 4.629 -7.095 1.00 0.00 O ATOM 0 H SER A 16 -3.041 3.748 -4.760 1.00 0.00 H new ATOM 0 HA SER A 16 -5.932 3.481 -5.110 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.551 2.872 -6.917 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.229 2.688 -7.390 1.00 0.00 H new ATOM 0 HG SER A 16 -4.354 4.737 -8.035 1.00 0.00 H new ATOM 202 N ASP A 17 -5.040 1.225 -3.684 1.00 0.00 N ATOM 203 CA ASP A 17 -5.105 -0.167 -3.252 1.00 0.00 C ATOM 204 C ASP A 17 -6.183 -0.355 -2.189 1.00 0.00 C ATOM 205 O ASP A 17 -7.049 -1.222 -2.316 1.00 0.00 O ATOM 206 CB ASP A 17 -3.749 -0.617 -2.706 1.00 0.00 C ATOM 207 CG ASP A 17 -3.602 -2.126 -2.695 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.181 -2.772 -1.795 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.909 -2.661 -3.585 1.00 0.00 O ATOM 0 H ASP A 17 -5.016 1.903 -2.922 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.361 -0.779 -4.117 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.954 -0.182 -3.312 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.623 -0.235 -1.693 1.00 0.00 H new ATOM 214 N CYS A 18 -6.123 0.460 -1.142 1.00 0.00 N ATOM 215 CA CYS A 18 -7.093 0.382 -0.056 1.00 0.00 C ATOM 216 C CYS A 18 -7.981 1.623 -0.030 1.00 0.00 C ATOM 217 O CYS A 18 -9.204 1.523 0.056 1.00 0.00 O ATOM 218 CB CYS A 18 -6.375 0.227 1.287 1.00 0.00 C ATOM 219 SG CYS A 18 -5.212 1.576 1.668 1.00 0.00 S ATOM 0 H CYS A 18 -5.413 1.182 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.723 -0.491 -0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.120 0.169 2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.832 -0.718 1.290 1.00 0.00 H new ATOM 224 N GLY A 19 -7.355 2.794 -0.104 1.00 0.00 N ATOM 225 CA GLY A 19 -8.102 4.037 -0.088 1.00 0.00 C ATOM 226 C GLY A 19 -7.656 4.967 1.023 1.00 0.00 C ATOM 227 O GLY A 19 -8.457 5.364 1.870 1.00 0.00 O ATOM 0 H GLY A 19 -6.343 2.903 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.985 4.540 -1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.163 3.818 0.030 1.00 0.00 H new ATOM 231 N LYS A 20 -6.374 5.316 1.022 1.00 0.00 N ATOM 232 CA LYS A 20 -5.821 6.205 2.037 1.00 0.00 C ATOM 233 C LYS A 20 -5.124 7.398 1.393 1.00 0.00 C ATOM 234 O LYS A 20 -4.120 7.242 0.698 1.00 0.00 O ATOM 235 CB LYS A 20 -4.836 5.445 2.928 1.00 0.00 C ATOM 236 CG LYS A 20 -5.488 4.787 4.132 1.00 0.00 C ATOM 237 CD LYS A 20 -4.575 3.750 4.763 1.00 0.00 C ATOM 238 CE LYS A 20 -5.317 2.901 5.785 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.533 1.699 6.181 1.00 0.00 N ATOM 0 H LYS A 20 -5.698 4.996 0.329 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.644 6.574 2.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.336 4.681 2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.066 6.134 3.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.741 5.548 4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.422 4.314 3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.161 3.107 3.986 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.734 4.249 5.245 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.532 3.502 6.669 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.276 2.589 5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.072 1.147 6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.349 1.112 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.629 1.997 6.600 1.00 0.00 H new ATOM 253 N ALA A 21 -5.661 8.591 1.630 1.00 0.00 N ATOM 254 CA ALA A 21 -5.088 9.811 1.075 1.00 0.00 C ATOM 255 C ALA A 21 -4.034 10.396 2.010 1.00 0.00 C ATOM 256 O ALA A 21 -4.204 10.400 3.229 1.00 0.00 O ATOM 257 CB ALA A 21 -6.182 10.833 0.805 1.00 0.00 C ATOM 0 H ALA A 21 -6.492 8.738 2.203 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.602 9.559 0.133 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.739 11.739 0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.898 10.421 0.094 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.694 11.073 1.737 1.00 0.00 H new ATOM 263 N PHE A 22 -2.944 10.888 1.430 1.00 0.00 N ATOM 264 CA PHE A 22 -1.861 11.474 2.211 1.00 0.00 C ATOM 265 C PHE A 22 -1.556 12.893 1.740 1.00 0.00 C ATOM 266 O PHE A 22 -1.784 13.237 0.579 1.00 0.00 O ATOM 267 CB PHE A 22 -0.603 10.609 2.109 1.00 0.00 C ATOM 268 CG PHE A 22 -0.828 9.176 2.499 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.414 8.287 1.613 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.454 8.719 3.752 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.622 6.967 1.968 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.658 7.400 4.113 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.245 6.524 3.221 1.00 0.00 C ATOM 0 H PHE A 22 -2.787 10.892 0.422 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.180 11.517 3.252 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.229 10.644 1.086 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.173 11.033 2.746 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.712 8.629 0.633 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.002 9.401 4.455 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.078 6.284 1.267 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.359 7.055 5.092 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.409 5.494 3.503 1.00 0.00 H new ATOM 283 N THR A 23 -1.039 13.714 2.648 1.00 0.00 N ATOM 284 CA THR A 23 -0.704 15.096 2.327 1.00 0.00 C ATOM 285 C THR A 23 0.616 15.179 1.568 1.00 0.00 C ATOM 286 O THR A 23 0.744 15.943 0.611 1.00 0.00 O ATOM 287 CB THR A 23 -0.607 15.960 3.598 1.00 0.00 C ATOM 288 OG1 THR A 23 0.410 15.446 4.465 1.00 0.00 O ATOM 289 CG2 THR A 23 -1.938 15.991 4.334 1.00 0.00 C ATOM 0 H THR A 23 -0.843 13.446 3.612 1.00 0.00 H new ATOM 0 HA THR A 23 -1.507 15.478 1.697 1.00 0.00 H new ATOM 0 HB THR A 23 -0.350 16.976 3.300 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.466 16.003 5.270 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.845 16.607 5.228 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.704 16.410 3.682 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.220 14.977 4.620 1.00 0.00 H new ATOM 297 N ARG A 24 1.593 14.389 2.001 1.00 0.00 N ATOM 298 CA ARG A 24 2.903 14.375 1.361 1.00 0.00 C ATOM 299 C ARG A 24 3.218 12.992 0.798 1.00 0.00 C ATOM 300 O ARG A 24 2.886 11.973 1.403 1.00 0.00 O ATOM 301 CB ARG A 24 3.986 14.789 2.359 1.00 0.00 C ATOM 302 CG ARG A 24 3.624 16.020 3.175 1.00 0.00 C ATOM 303 CD ARG A 24 4.613 16.248 4.308 1.00 0.00 C ATOM 304 NE ARG A 24 5.772 17.023 3.874 1.00 0.00 N ATOM 305 CZ ARG A 24 5.775 18.347 3.769 1.00 0.00 C ATOM 306 NH1 ARG A 24 4.684 19.040 4.065 1.00 0.00 N ATOM 307 NH2 ARG A 24 6.869 18.980 3.367 1.00 0.00 N ATOM 0 H ARG A 24 1.502 13.751 2.792 1.00 0.00 H new ATOM 0 HA ARG A 24 2.885 15.089 0.537 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.180 13.958 3.037 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.912 14.982 1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.605 16.895 2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.620 15.904 3.584 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.114 16.769 5.126 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.945 15.286 4.698 1.00 0.00 H new ATOM 0 HE ARG A 24 6.627 16.519 3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.841 18.556 4.374 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.688 20.057 3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.710 18.450 3.138 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.870 19.997 3.287 1.00 0.00 H new ATOM 321 N LYS A 25 3.861 12.966 -0.365 1.00 0.00 N ATOM 322 CA LYS A 25 4.222 11.709 -1.011 1.00 0.00 C ATOM 323 C LYS A 25 4.750 10.705 0.008 1.00 0.00 C ATOM 324 O LYS A 25 4.347 9.542 0.014 1.00 0.00 O ATOM 325 CB LYS A 25 5.275 11.954 -2.095 1.00 0.00 C ATOM 326 CG LYS A 25 4.689 12.412 -3.419 1.00 0.00 C ATOM 327 CD LYS A 25 5.565 11.996 -4.589 1.00 0.00 C ATOM 328 CE LYS A 25 6.659 13.018 -4.857 1.00 0.00 C ATOM 329 NZ LYS A 25 6.206 14.083 -5.795 1.00 0.00 N ATOM 0 H LYS A 25 4.143 13.801 -0.879 1.00 0.00 H new ATOM 0 HA LYS A 25 3.325 11.295 -1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.981 12.705 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.840 11.036 -2.255 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.691 11.990 -3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.578 13.496 -3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.015 11.025 -4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.950 11.877 -5.481 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.971 13.471 -3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.532 12.515 -5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.980 14.760 -5.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.932 13.654 -6.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.389 14.580 -5.387 1.00 0.00 H new ATOM 343 N SER A 26 5.652 11.163 0.870 1.00 0.00 N ATOM 344 CA SER A 26 6.237 10.303 1.893 1.00 0.00 C ATOM 345 C SER A 26 5.149 9.572 2.674 1.00 0.00 C ATOM 346 O SER A 26 5.124 8.342 2.722 1.00 0.00 O ATOM 347 CB SER A 26 7.100 11.128 2.849 1.00 0.00 C ATOM 348 OG SER A 26 8.158 10.349 3.381 1.00 0.00 O ATOM 0 H SER A 26 5.994 12.124 0.881 1.00 0.00 H new ATOM 0 HA SER A 26 6.864 9.562 1.396 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.508 11.991 2.323 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.483 11.513 3.661 1.00 0.00 H new ATOM 0 HG SER A 26 8.696 10.899 3.988 1.00 0.00 H new ATOM 354 N GLY A 27 4.251 10.338 3.286 1.00 0.00 N ATOM 355 CA GLY A 27 3.174 9.747 4.057 1.00 0.00 C ATOM 356 C GLY A 27 2.565 8.539 3.372 1.00 0.00 C ATOM 357 O GLY A 27 2.107 7.606 4.033 1.00 0.00 O ATOM 0 H GLY A 27 4.251 11.358 3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.551 9.453 5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.399 10.495 4.225 1.00 0.00 H new ATOM 361 N LEU A 28 2.559 8.556 2.044 1.00 0.00 N ATOM 362 CA LEU A 28 2.000 7.454 1.268 1.00 0.00 C ATOM 363 C LEU A 28 3.055 6.386 1.001 1.00 0.00 C ATOM 364 O LEU A 28 2.804 5.193 1.173 1.00 0.00 O ATOM 365 CB LEU A 28 1.435 7.972 -0.056 1.00 0.00 C ATOM 366 CG LEU A 28 1.115 6.911 -1.110 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.047 6.042 -0.657 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.804 7.566 -2.448 1.00 0.00 C ATOM 0 H LEU A 28 2.935 9.320 1.482 1.00 0.00 H new ATOM 0 HA LEU A 28 1.194 7.005 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.524 8.532 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.150 8.675 -0.483 1.00 0.00 H new ATOM 0 HG LEU A 28 1.991 6.274 -1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.260 5.293 -1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.213 5.545 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.929 6.664 -0.503 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.579 6.796 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.056 8.227 -2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.666 8.145 -2.779 1.00 0.00 H new ATOM 380 N HIS A 29 4.239 6.822 0.581 1.00 0.00 N ATOM 381 CA HIS A 29 5.334 5.904 0.293 1.00 0.00 C ATOM 382 C HIS A 29 5.486 4.872 1.407 1.00 0.00 C ATOM 383 O HIS A 29 5.417 3.667 1.163 1.00 0.00 O ATOM 384 CB HIS A 29 6.642 6.675 0.116 1.00 0.00 C ATOM 385 CG HIS A 29 6.872 7.150 -1.286 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.047 6.927 -1.973 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.069 7.837 -2.132 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.957 7.459 -3.179 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.766 8.017 -3.301 1.00 0.00 N ATOM 0 H HIS A 29 4.464 7.806 0.433 1.00 0.00 H new ATOM 0 HA HIS A 29 5.101 5.381 -0.634 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.641 7.534 0.787 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.474 6.037 0.416 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.066 8.180 -1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.727 7.441 -3.936 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.420 8.503 -4.129 1.00 0.00 H new ATOM 397 N ILE A 30 5.693 5.353 2.628 1.00 0.00 N ATOM 398 CA ILE A 30 5.853 4.473 3.779 1.00 0.00 C ATOM 399 C ILE A 30 4.660 3.536 3.924 1.00 0.00 C ATOM 400 O ILE A 30 4.812 2.371 4.296 1.00 0.00 O ATOM 401 CB ILE A 30 6.024 5.275 5.082 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.393 5.958 5.111 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.854 4.366 6.290 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.394 7.336 4.488 1.00 0.00 C ATOM 0 H ILE A 30 5.754 6.348 2.846 1.00 0.00 H new ATOM 0 HA ILE A 30 6.754 3.885 3.604 1.00 0.00 H new ATOM 0 HB ILE A 30 5.254 6.045 5.120 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.730 6.035 6.145 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.114 5.331 4.587 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.978 4.948 7.203 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.858 3.922 6.274 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.604 3.576 6.259 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.397 7.760 4.544 1.00 0.00 H new ATOM 0 HD12 ILE A 30 7.088 7.264 3.444 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.698 7.979 5.026 1.00 0.00 H new ATOM 416 N HIS A 31 3.470 4.050 3.627 1.00 0.00 N ATOM 417 CA HIS A 31 2.249 3.258 3.723 1.00 0.00 C ATOM 418 C HIS A 31 2.266 2.111 2.717 1.00 0.00 C ATOM 419 O HIS A 31 1.976 0.966 3.063 1.00 0.00 O ATOM 420 CB HIS A 31 1.024 4.141 3.487 1.00 0.00 C ATOM 421 CG HIS A 31 -0.208 3.371 3.122 1.00 0.00 C ATOM 422 ND1 HIS A 31 -0.868 2.543 4.006 1.00 0.00 N ATOM 423 CD2 HIS A 31 -0.901 3.308 1.961 1.00 0.00 C ATOM 424 CE1 HIS A 31 -1.912 2.003 3.404 1.00 0.00 C ATOM 425 NE2 HIS A 31 -1.955 2.451 2.162 1.00 0.00 N ATOM 0 H HIS A 31 3.326 5.011 3.318 1.00 0.00 H new ATOM 0 HA HIS A 31 2.196 2.837 4.727 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.826 4.722 4.388 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.247 4.852 2.692 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.593 2.374 4.974 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.668 3.834 1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.612 1.312 3.851 1.00 0.00 H new ATOM 433 N GLN A 32 2.606 2.427 1.472 1.00 0.00 N ATOM 434 CA GLN A 32 2.658 1.423 0.416 1.00 0.00 C ATOM 435 C GLN A 32 3.213 0.105 0.945 1.00 0.00 C ATOM 436 O GLN A 32 2.675 -0.965 0.662 1.00 0.00 O ATOM 437 CB GLN A 32 3.516 1.920 -0.749 1.00 0.00 C ATOM 438 CG GLN A 32 2.791 2.891 -1.667 1.00 0.00 C ATOM 439 CD GLN A 32 1.971 2.187 -2.730 1.00 0.00 C ATOM 440 OE1 GLN A 32 2.199 1.014 -3.031 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.011 2.900 -3.307 1.00 0.00 N ATOM 0 H GLN A 32 2.850 3.370 1.170 1.00 0.00 H new ATOM 0 HA GLN A 32 1.641 1.253 0.062 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.408 2.405 -0.352 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.853 1.063 -1.333 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.137 3.528 -1.072 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.520 3.543 -2.148 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.857 3.869 -3.027 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.428 2.479 -4.030 1.00 0.00 H new ATOM 450 N GLN A 33 4.293 0.190 1.716 1.00 0.00 N ATOM 451 CA GLN A 33 4.922 -0.996 2.284 1.00 0.00 C ATOM 452 C GLN A 33 3.871 -1.997 2.754 1.00 0.00 C ATOM 453 O GLN A 33 3.894 -3.164 2.365 1.00 0.00 O ATOM 454 CB GLN A 33 5.832 -0.608 3.450 1.00 0.00 C ATOM 455 CG GLN A 33 7.183 -0.065 3.013 1.00 0.00 C ATOM 456 CD GLN A 33 8.227 -1.154 2.859 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.663 -1.459 1.748 1.00 0.00 O ATOM 458 NE2 GLN A 33 8.635 -1.747 3.975 1.00 0.00 N ATOM 0 H GLN A 33 4.750 1.068 1.961 1.00 0.00 H new ATOM 0 HA GLN A 33 5.523 -1.466 1.505 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.328 0.142 4.059 1.00 0.00 H new ATOM 0 HB3 GLN A 33 5.988 -1.481 4.084 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.070 0.461 2.065 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.530 0.666 3.744 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.247 -1.463 4.875 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.336 -2.486 3.933 1.00 0.00 H new ATOM 467 N SER A 34 2.952 -1.531 3.593 1.00 0.00 N ATOM 468 CA SER A 34 1.894 -2.386 4.120 1.00 0.00 C ATOM 469 C SER A 34 1.438 -3.395 3.070 1.00 0.00 C ATOM 470 O SER A 34 1.261 -4.578 3.365 1.00 0.00 O ATOM 471 CB SER A 34 0.706 -1.539 4.580 1.00 0.00 C ATOM 472 OG SER A 34 1.052 -0.740 5.698 1.00 0.00 O ATOM 0 H SER A 34 2.918 -0.566 3.923 1.00 0.00 H new ATOM 0 HA SER A 34 2.294 -2.932 4.974 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.372 -0.900 3.762 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.130 -2.189 4.838 1.00 0.00 H new ATOM 0 HG SER A 34 0.277 -0.207 5.972 1.00 0.00 H new ATOM 478 N HIS A 35 1.251 -2.920 1.843 1.00 0.00 N ATOM 479 CA HIS A 35 0.816 -3.780 0.749 1.00 0.00 C ATOM 480 C HIS A 35 2.007 -4.476 0.098 1.00 0.00 C ATOM 481 O HIS A 35 2.208 -4.385 -1.114 1.00 0.00 O ATOM 482 CB HIS A 35 0.054 -2.964 -0.297 1.00 0.00 C ATOM 483 CG HIS A 35 -0.969 -2.042 0.292 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.079 -2.489 0.978 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.045 -0.691 0.297 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.794 -1.452 1.377 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.188 -0.349 0.976 1.00 0.00 N ATOM 0 H HIS A 35 1.394 -1.944 1.582 1.00 0.00 H new ATOM 0 HA HIS A 35 0.153 -4.541 1.160 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.766 -2.379 -0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.439 -3.646 -0.989 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.312 -3.467 1.150 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.338 -0.008 -0.150 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.717 -1.498 1.936 1.00 0.00 H new ATOM 495 N THR A 36 2.797 -5.171 0.911 1.00 0.00 N ATOM 496 CA THR A 36 3.969 -5.881 0.416 1.00 0.00 C ATOM 497 C THR A 36 3.716 -7.382 0.349 1.00 0.00 C ATOM 498 O THR A 36 4.518 -8.133 -0.204 1.00 0.00 O ATOM 499 CB THR A 36 5.201 -5.618 1.303 1.00 0.00 C ATOM 500 OG1 THR A 36 6.350 -6.273 0.752 1.00 0.00 O ATOM 501 CG2 THR A 36 4.961 -6.111 2.722 1.00 0.00 C ATOM 0 H THR A 36 2.646 -5.257 1.916 1.00 0.00 H new ATOM 0 HA THR A 36 4.166 -5.504 -0.588 1.00 0.00 H new ATOM 0 HB THR A 36 5.377 -4.543 1.334 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.061 -7.018 0.184 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.844 -5.915 3.330 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.104 -5.590 3.148 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.762 -7.183 2.706 1.00 0.00 H new ATOM 509 N GLY A 37 2.594 -7.814 0.917 1.00 0.00 N ATOM 510 CA GLY A 37 2.255 -9.225 0.911 1.00 0.00 C ATOM 511 C GLY A 37 2.896 -9.981 2.058 1.00 0.00 C ATOM 512 O GLY A 37 2.217 -10.381 3.002 1.00 0.00 O ATOM 0 H GLY A 37 1.914 -7.212 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.172 -9.335 0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.572 -9.667 -0.034 1.00 0.00 H new ATOM 516 N GLU A 38 4.208 -10.178 1.974 1.00 0.00 N ATOM 517 CA GLU A 38 4.940 -10.894 3.013 1.00 0.00 C ATOM 518 C GLU A 38 4.794 -10.195 4.361 1.00 0.00 C ATOM 519 O GLU A 38 5.543 -9.270 4.677 1.00 0.00 O ATOM 520 CB GLU A 38 6.420 -11.004 2.641 1.00 0.00 C ATOM 521 CG GLU A 38 6.720 -12.127 1.662 1.00 0.00 C ATOM 522 CD GLU A 38 7.987 -11.884 0.866 1.00 0.00 C ATOM 523 OE1 GLU A 38 8.849 -11.118 1.344 1.00 0.00 O ATOM 524 OE2 GLU A 38 8.117 -12.461 -0.234 1.00 0.00 O ATOM 0 H GLU A 38 4.785 -9.853 1.199 1.00 0.00 H new ATOM 0 HA GLU A 38 4.518 -11.896 3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.748 -10.059 2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.003 -11.159 3.549 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.813 -13.065 2.209 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.880 -12.240 0.976 1.00 0.00 H new ATOM 531 N ARG A 39 3.824 -10.643 5.151 1.00 0.00 N ATOM 532 CA ARG A 39 3.578 -10.060 6.465 1.00 0.00 C ATOM 533 C ARG A 39 4.729 -10.364 7.419 1.00 0.00 C ATOM 534 O ARG A 39 5.341 -9.454 7.980 1.00 0.00 O ATOM 535 CB ARG A 39 2.267 -10.593 7.045 1.00 0.00 C ATOM 536 CG ARG A 39 1.649 -9.681 8.092 1.00 0.00 C ATOM 537 CD ARG A 39 0.718 -10.448 9.019 1.00 0.00 C ATOM 538 NE ARG A 39 -0.550 -10.775 8.374 1.00 0.00 N ATOM 539 CZ ARG A 39 -1.382 -11.710 8.818 1.00 0.00 C ATOM 540 NH1 ARG A 39 -1.080 -12.408 9.905 1.00 0.00 N ATOM 541 NH2 ARG A 39 -2.518 -11.950 8.176 1.00 0.00 N ATOM 0 H ARG A 39 3.196 -11.408 4.904 1.00 0.00 H new ATOM 0 HA ARG A 39 3.503 -8.979 6.347 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.553 -10.737 6.234 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.447 -11.572 7.489 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.439 -9.209 8.677 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.096 -8.882 7.599 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.207 -11.367 9.344 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.527 -9.855 9.913 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.812 -10.256 7.536 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.207 -12.227 10.401 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.720 -13.126 10.244 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.754 -11.416 7.340 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.156 -12.669 8.519 1.00 0.00 H new ATOM 555 N HIS A 40 5.020 -11.648 7.598 1.00 0.00 N ATOM 556 CA HIS A 40 6.098 -12.072 8.484 1.00 0.00 C ATOM 557 C HIS A 40 7.217 -12.744 7.695 1.00 0.00 C ATOM 558 O HIS A 40 7.127 -12.896 6.477 1.00 0.00 O ATOM 559 CB HIS A 40 5.564 -13.028 9.551 1.00 0.00 C ATOM 560 CG HIS A 40 4.611 -12.384 10.510 1.00 0.00 C ATOM 561 ND1 HIS A 40 3.297 -12.781 10.646 1.00 0.00 N ATOM 562 CD2 HIS A 40 4.787 -11.366 11.384 1.00 0.00 C ATOM 563 CE1 HIS A 40 2.707 -12.034 11.561 1.00 0.00 C ATOM 564 NE2 HIS A 40 3.589 -11.168 12.025 1.00 0.00 N ATOM 0 H HIS A 40 4.524 -12.413 7.141 1.00 0.00 H new ATOM 0 HA HIS A 40 6.504 -11.186 8.972 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.064 -13.863 9.061 1.00 0.00 H new ATOM 0 HB3 HIS A 40 6.404 -13.442 10.109 1.00 0.00 H new ATOM 0 HD2 HIS A 40 5.700 -10.812 11.547 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.677 -12.117 11.876 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.410 -10.466 12.743 1.00 0.00 H new ATOM 572 N SER A 41 8.272 -13.145 8.398 1.00 0.00 N ATOM 573 CA SER A 41 9.411 -13.797 7.762 1.00 0.00 C ATOM 574 C SER A 41 8.948 -14.760 6.673 1.00 0.00 C ATOM 575 O SER A 41 7.803 -15.211 6.674 1.00 0.00 O ATOM 576 CB SER A 41 10.242 -14.549 8.804 1.00 0.00 C ATOM 577 OG SER A 41 11.603 -14.622 8.415 1.00 0.00 O ATOM 0 H SER A 41 8.361 -13.030 9.408 1.00 0.00 H new ATOM 0 HA SER A 41 10.029 -13.026 7.302 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.163 -14.047 9.768 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.843 -15.555 8.935 1.00 0.00 H new ATOM 0 HG SER A 41 12.113 -15.106 9.098 1.00 0.00 H new ATOM 583 N GLY A 42 9.847 -15.070 5.744 1.00 0.00 N ATOM 584 CA GLY A 42 9.512 -15.976 4.661 1.00 0.00 C ATOM 585 C GLY A 42 10.310 -17.264 4.716 1.00 0.00 C ATOM 586 O GLY A 42 11.319 -17.366 5.415 1.00 0.00 O ATOM 0 H GLY A 42 10.801 -14.710 5.722 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.448 -16.209 4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.693 -15.480 3.707 1.00 0.00 H new ATOM 590 N PRO A 43 9.854 -18.279 3.967 1.00 0.00 N ATOM 591 CA PRO A 43 10.517 -19.586 3.918 1.00 0.00 C ATOM 592 C PRO A 43 11.860 -19.529 3.198 1.00 0.00 C ATOM 593 O PRO A 43 12.599 -20.512 3.163 1.00 0.00 O ATOM 594 CB PRO A 43 9.528 -20.456 3.137 1.00 0.00 C ATOM 595 CG PRO A 43 8.755 -19.494 2.302 1.00 0.00 C ATOM 596 CD PRO A 43 8.658 -18.229 3.110 1.00 0.00 C ATOM 0 HA PRO A 43 10.745 -19.965 4.914 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.047 -21.188 2.519 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.874 -21.012 3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.256 -19.312 1.351 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.765 -19.886 2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.657 -17.344 2.473 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.742 -18.198 3.700 1.00 0.00 H new ATOM 604 N SER A 44 12.169 -18.370 2.625 1.00 0.00 N ATOM 605 CA SER A 44 13.423 -18.185 1.902 1.00 0.00 C ATOM 606 C SER A 44 14.603 -18.695 2.723 1.00 0.00 C ATOM 607 O SER A 44 14.525 -18.795 3.948 1.00 0.00 O ATOM 608 CB SER A 44 13.625 -16.708 1.560 1.00 0.00 C ATOM 609 OG SER A 44 12.765 -16.305 0.509 1.00 0.00 O ATOM 0 H SER A 44 11.569 -17.545 2.647 1.00 0.00 H new ATOM 0 HA SER A 44 13.370 -18.761 0.978 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.435 -16.098 2.443 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.662 -16.537 1.271 1.00 0.00 H new ATOM 0 HG SER A 44 12.913 -15.357 0.311 1.00 0.00 H new ATOM 615 N SER A 45 15.696 -19.017 2.040 1.00 0.00 N ATOM 616 CA SER A 45 16.893 -19.521 2.704 1.00 0.00 C ATOM 617 C SER A 45 17.111 -18.815 4.038 1.00 0.00 C ATOM 618 O SER A 45 16.758 -17.648 4.201 1.00 0.00 O ATOM 619 CB SER A 45 18.118 -19.331 1.807 1.00 0.00 C ATOM 620 OG SER A 45 18.524 -17.974 1.778 1.00 0.00 O ATOM 0 H SER A 45 15.778 -18.938 1.026 1.00 0.00 H new ATOM 0 HA SER A 45 16.753 -20.585 2.894 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.938 -19.951 2.170 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.888 -19.666 0.796 1.00 0.00 H new ATOM 0 HG SER A 45 19.309 -17.880 1.199 1.00 0.00 H new ATOM 626 N GLY A 46 17.698 -19.533 4.991 1.00 0.00 N ATOM 627 CA GLY A 46 17.954 -18.960 6.300 1.00 0.00 C ATOM 628 C GLY A 46 17.089 -19.576 7.382 1.00 0.00 C ATOM 629 O GLY A 46 16.784 -20.765 7.300 1.00 0.00 O ATOM 0 H GLY A 46 18.001 -20.501 4.880 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.004 -19.100 6.555 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.775 -17.885 6.264 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 -3.174 1.477 0.821 1.00 0.00 ZN