USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 281 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 30 HIS HE2 : A 30 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 201 ZNZN :(H bumps) 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 26 HIS : no HD1:sc= -2.35! X(o=-2.3!,f=-2) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc=-0.000854 USER MOD Single : A 40 SER OG : rot 180:sc= -0.152 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.058 -1.138 -23.640 1.00 0.00 N ATOM 2 CA GLY A 1 -2.851 -0.269 -22.790 1.00 0.00 C ATOM 3 C GLY A 1 -2.567 1.199 -23.036 1.00 0.00 C ATOM 4 O GLY A 1 -3.175 1.818 -23.909 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.289 -2.131 -23.433 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.269 -0.934 -24.638 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.047 -0.973 -23.459 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.909 -0.465 -22.962 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.649 -0.505 -21.745 1.00 0.00 H new ATOM 8 N SER A 2 -1.643 1.760 -22.263 1.00 0.00 N ATOM 9 CA SER A 2 -1.283 3.167 -22.398 1.00 0.00 C ATOM 10 C SER A 2 0.159 3.404 -21.961 1.00 0.00 C ATOM 11 O SER A 2 0.570 2.979 -20.881 1.00 0.00 O ATOM 12 CB SER A 2 -2.229 4.038 -21.569 1.00 0.00 C ATOM 13 OG SER A 2 -2.277 5.361 -22.073 1.00 0.00 O ATOM 0 H SER A 2 -1.130 1.262 -21.536 1.00 0.00 H new ATOM 0 HA SER A 2 -1.375 3.441 -23.449 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.229 3.605 -21.579 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.898 4.053 -20.530 1.00 0.00 H new ATOM 0 HG SER A 2 -2.890 5.897 -21.527 1.00 0.00 H new ATOM 19 N SER A 3 0.923 4.084 -22.809 1.00 0.00 N ATOM 20 CA SER A 3 2.321 4.375 -22.513 1.00 0.00 C ATOM 21 C SER A 3 2.536 5.874 -22.324 1.00 0.00 C ATOM 22 O SER A 3 2.276 6.668 -23.227 1.00 0.00 O ATOM 23 CB SER A 3 3.221 3.857 -23.638 1.00 0.00 C ATOM 24 OG SER A 3 4.589 3.960 -23.284 1.00 0.00 O ATOM 0 H SER A 3 0.598 4.444 -23.706 1.00 0.00 H new ATOM 0 HA SER A 3 2.583 3.868 -21.584 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.975 2.817 -23.855 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.034 4.426 -24.549 1.00 0.00 H new ATOM 0 HG SER A 3 5.143 3.621 -24.018 1.00 0.00 H new ATOM 30 N GLY A 4 3.014 6.252 -21.143 1.00 0.00 N ATOM 31 CA GLY A 4 3.256 7.654 -20.855 1.00 0.00 C ATOM 32 C GLY A 4 3.459 7.916 -19.376 1.00 0.00 C ATOM 33 O GLY A 4 2.538 8.350 -18.684 1.00 0.00 O ATOM 0 H GLY A 4 3.238 5.613 -20.380 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.137 7.988 -21.404 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.414 8.246 -21.213 1.00 0.00 H new ATOM 37 N SER A 5 4.667 7.649 -18.890 1.00 0.00 N ATOM 38 CA SER A 5 4.986 7.854 -17.481 1.00 0.00 C ATOM 39 C SER A 5 5.908 9.056 -17.302 1.00 0.00 C ATOM 40 O SER A 5 6.538 9.516 -18.254 1.00 0.00 O ATOM 41 CB SER A 5 5.643 6.601 -16.899 1.00 0.00 C ATOM 42 OG SER A 5 7.013 6.531 -17.254 1.00 0.00 O ATOM 0 H SER A 5 5.440 7.291 -19.450 1.00 0.00 H new ATOM 0 HA SER A 5 4.056 8.050 -16.947 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.545 6.606 -15.813 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.125 5.713 -17.261 1.00 0.00 H new ATOM 0 HG SER A 5 7.410 5.722 -16.868 1.00 0.00 H new ATOM 48 N SER A 6 5.982 9.559 -16.074 1.00 0.00 N ATOM 49 CA SER A 6 6.824 10.710 -15.770 1.00 0.00 C ATOM 50 C SER A 6 7.900 10.342 -14.754 1.00 0.00 C ATOM 51 O SER A 6 9.091 10.529 -14.999 1.00 0.00 O ATOM 52 CB SER A 6 5.973 11.863 -15.233 1.00 0.00 C ATOM 53 OG SER A 6 5.387 12.600 -16.291 1.00 0.00 O ATOM 0 H SER A 6 5.469 9.188 -15.274 1.00 0.00 H new ATOM 0 HA SER A 6 7.312 11.026 -16.692 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.191 11.470 -14.583 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.592 12.523 -14.625 1.00 0.00 H new ATOM 0 HG SER A 6 4.847 13.330 -15.922 1.00 0.00 H new ATOM 59 N GLY A 7 7.471 9.817 -13.610 1.00 0.00 N ATOM 60 CA GLY A 7 8.410 9.430 -12.573 1.00 0.00 C ATOM 61 C GLY A 7 7.791 8.502 -11.546 1.00 0.00 C ATOM 62 O GLY A 7 6.914 8.906 -10.783 1.00 0.00 O ATOM 0 H GLY A 7 6.490 9.653 -13.383 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.269 8.939 -13.030 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.782 10.324 -12.073 1.00 0.00 H new ATOM 66 N GLY A 8 8.246 7.253 -11.529 1.00 0.00 N ATOM 67 CA GLY A 8 7.718 6.285 -10.586 1.00 0.00 C ATOM 68 C GLY A 8 8.528 6.220 -9.306 1.00 0.00 C ATOM 69 O GLY A 8 9.757 6.177 -9.345 1.00 0.00 O ATOM 0 H GLY A 8 8.970 6.895 -12.151 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.686 6.541 -10.346 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.702 5.300 -11.052 1.00 0.00 H new ATOM 73 N GLU A 9 7.838 6.214 -8.170 1.00 0.00 N ATOM 74 CA GLU A 9 8.503 6.157 -6.873 1.00 0.00 C ATOM 75 C GLU A 9 7.485 6.018 -5.745 1.00 0.00 C ATOM 76 O GLU A 9 6.795 6.976 -5.395 1.00 0.00 O ATOM 77 CB GLU A 9 9.354 7.409 -6.656 1.00 0.00 C ATOM 78 CG GLU A 9 8.566 8.705 -6.747 1.00 0.00 C ATOM 79 CD GLU A 9 9.459 9.927 -6.836 1.00 0.00 C ATOM 80 OE1 GLU A 9 10.373 9.931 -7.687 1.00 0.00 O ATOM 81 OE2 GLU A 9 9.244 10.878 -6.057 1.00 0.00 O ATOM 0 H GLU A 9 6.820 6.248 -8.121 1.00 0.00 H new ATOM 0 HA GLU A 9 9.151 5.280 -6.864 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.828 7.350 -5.676 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.154 7.427 -7.397 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.917 8.670 -7.622 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.920 8.795 -5.874 1.00 0.00 H new ATOM 88 N LYS A 10 7.395 4.819 -5.181 1.00 0.00 N ATOM 89 CA LYS A 10 6.462 4.553 -4.092 1.00 0.00 C ATOM 90 C LYS A 10 6.988 3.446 -3.184 1.00 0.00 C ATOM 91 O LYS A 10 7.073 2.281 -3.570 1.00 0.00 O ATOM 92 CB LYS A 10 5.093 4.161 -4.651 1.00 0.00 C ATOM 93 CG LYS A 10 4.534 5.160 -5.650 1.00 0.00 C ATOM 94 CD LYS A 10 3.115 4.806 -6.058 1.00 0.00 C ATOM 95 CE LYS A 10 2.312 6.047 -6.416 1.00 0.00 C ATOM 96 NZ LYS A 10 1.173 5.729 -7.322 1.00 0.00 N ATOM 0 H LYS A 10 7.957 4.015 -5.460 1.00 0.00 H new ATOM 0 HA LYS A 10 6.360 5.464 -3.503 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.172 3.186 -5.131 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.390 4.054 -3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.550 6.159 -5.214 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.171 5.188 -6.534 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.139 4.128 -6.911 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.623 4.275 -5.243 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.933 6.510 -5.505 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.965 6.776 -6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.651 6.601 -7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.536 5.311 -8.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.536 5.053 -6.855 1.00 0.00 H new ATOM 110 N PRO A 11 7.348 3.817 -1.946 1.00 0.00 N ATOM 111 CA PRO A 11 7.870 2.870 -0.956 1.00 0.00 C ATOM 112 C PRO A 11 6.801 1.902 -0.461 1.00 0.00 C ATOM 113 O PRO A 11 7.065 0.715 -0.270 1.00 0.00 O ATOM 114 CB PRO A 11 8.343 3.774 0.185 1.00 0.00 C ATOM 115 CG PRO A 11 7.521 5.009 0.055 1.00 0.00 C ATOM 116 CD PRO A 11 7.274 5.189 -1.417 1.00 0.00 C ATOM 0 HA PRO A 11 8.656 2.238 -1.371 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.193 3.299 1.155 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.407 3.996 0.100 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.582 4.912 0.599 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.043 5.871 0.471 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.301 5.642 -1.609 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.022 5.837 -1.874 1.00 0.00 H new ATOM 124 N TYR A 12 5.594 2.416 -0.255 1.00 0.00 N ATOM 125 CA TYR A 12 4.485 1.597 0.220 1.00 0.00 C ATOM 126 C TYR A 12 3.789 0.895 -0.942 1.00 0.00 C ATOM 127 O TYR A 12 3.440 1.522 -1.942 1.00 0.00 O ATOM 128 CB TYR A 12 3.480 2.458 0.987 1.00 0.00 C ATOM 129 CG TYR A 12 4.115 3.336 2.041 1.00 0.00 C ATOM 130 CD1 TYR A 12 4.332 2.863 3.330 1.00 0.00 C ATOM 131 CD2 TYR A 12 4.496 4.640 1.750 1.00 0.00 C ATOM 132 CE1 TYR A 12 4.911 3.662 4.296 1.00 0.00 C ATOM 133 CE2 TYR A 12 5.077 5.446 2.709 1.00 0.00 C ATOM 134 CZ TYR A 12 5.283 4.952 3.981 1.00 0.00 C ATOM 135 OH TYR A 12 5.860 5.752 4.940 1.00 0.00 O ATOM 0 H TYR A 12 5.358 3.396 -0.409 1.00 0.00 H new ATOM 0 HA TYR A 12 4.888 0.837 0.890 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.939 3.087 0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.745 1.808 1.462 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.043 1.853 3.580 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.335 5.030 0.756 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.072 3.279 5.293 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.368 6.457 2.465 1.00 0.00 H new ATOM 0 HH TYR A 12 6.063 6.630 4.555 1.00 0.00 H new ATOM 145 N LYS A 13 3.588 -0.411 -0.801 1.00 0.00 N ATOM 146 CA LYS A 13 2.932 -1.200 -1.837 1.00 0.00 C ATOM 147 C LYS A 13 1.869 -2.112 -1.233 1.00 0.00 C ATOM 148 O LYS A 13 2.083 -2.726 -0.187 1.00 0.00 O ATOM 149 CB LYS A 13 3.963 -2.036 -2.600 1.00 0.00 C ATOM 150 CG LYS A 13 3.343 -3.078 -3.515 1.00 0.00 C ATOM 151 CD LYS A 13 4.288 -4.245 -3.751 1.00 0.00 C ATOM 152 CE LYS A 13 3.525 -5.539 -3.989 1.00 0.00 C ATOM 153 NZ LYS A 13 4.443 -6.699 -4.162 1.00 0.00 N ATOM 0 H LYS A 13 3.870 -0.945 0.021 1.00 0.00 H new ATOM 0 HA LYS A 13 2.446 -0.513 -2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.591 -1.371 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.615 -2.535 -1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.415 -3.443 -3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.085 -2.619 -4.469 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.923 -4.032 -4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.946 -4.362 -2.890 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.857 -5.727 -3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.900 -5.435 -4.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.885 -7.562 -4.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.064 -6.531 -4.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.022 -6.814 -3.306 1.00 0.00 H new ATOM 167 N CYS A 14 0.722 -2.198 -1.899 1.00 0.00 N ATOM 168 CA CYS A 14 -0.375 -3.036 -1.430 1.00 0.00 C ATOM 169 C CYS A 14 -0.182 -4.483 -1.874 1.00 0.00 C ATOM 170 O CYS A 14 -0.253 -4.792 -3.063 1.00 0.00 O ATOM 171 CB CYS A 14 -1.710 -2.504 -1.953 1.00 0.00 C ATOM 172 SG CYS A 14 -3.119 -3.623 -1.669 1.00 0.00 S ATOM 0 H CYS A 14 0.528 -1.697 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.382 -3.007 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.919 -1.546 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.620 -2.315 -3.023 1.00 0.00 H new ATOM 177 N GLU A 15 0.061 -5.365 -0.909 1.00 0.00 N ATOM 178 CA GLU A 15 0.264 -6.779 -1.201 1.00 0.00 C ATOM 179 C GLU A 15 -1.061 -7.463 -1.526 1.00 0.00 C ATOM 180 O GLU A 15 -1.097 -8.462 -2.246 1.00 0.00 O ATOM 181 CB GLU A 15 0.933 -7.476 -0.015 1.00 0.00 C ATOM 182 CG GLU A 15 2.241 -6.831 0.412 1.00 0.00 C ATOM 183 CD GLU A 15 3.092 -7.748 1.269 1.00 0.00 C ATOM 184 OE1 GLU A 15 2.539 -8.369 2.201 1.00 0.00 O ATOM 185 OE2 GLU A 15 4.309 -7.845 1.008 1.00 0.00 O ATOM 0 H GLU A 15 0.122 -5.125 0.081 1.00 0.00 H new ATOM 0 HA GLU A 15 0.915 -6.854 -2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.245 -7.476 0.830 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.119 -8.518 -0.275 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.805 -6.541 -0.475 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.027 -5.917 0.966 1.00 0.00 H new ATOM 192 N THR A 16 -2.148 -6.919 -0.990 1.00 0.00 N ATOM 193 CA THR A 16 -3.475 -7.476 -1.220 1.00 0.00 C ATOM 194 C THR A 16 -3.798 -7.529 -2.709 1.00 0.00 C ATOM 195 O THR A 16 -4.385 -8.497 -3.193 1.00 0.00 O ATOM 196 CB THR A 16 -4.562 -6.657 -0.499 1.00 0.00 C ATOM 197 OG1 THR A 16 -4.446 -6.828 0.917 1.00 0.00 O ATOM 198 CG2 THR A 16 -5.950 -7.080 -0.955 1.00 0.00 C ATOM 0 H THR A 16 -2.136 -6.092 -0.393 1.00 0.00 H new ATOM 0 HA THR A 16 -3.467 -8.488 -0.816 1.00 0.00 H new ATOM 0 HB THR A 16 -4.420 -5.606 -0.750 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.140 -6.303 1.368 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.701 -6.488 -0.432 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.045 -6.920 -2.029 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.100 -8.136 -0.731 1.00 0.00 H new ATOM 206 N CYS A 17 -3.411 -6.483 -3.431 1.00 0.00 N ATOM 207 CA CYS A 17 -3.659 -6.410 -4.866 1.00 0.00 C ATOM 208 C CYS A 17 -2.367 -6.126 -5.627 1.00 0.00 C ATOM 209 O CYS A 17 -2.119 -6.701 -6.686 1.00 0.00 O ATOM 210 CB CYS A 17 -4.693 -5.325 -5.171 1.00 0.00 C ATOM 211 SG CYS A 17 -4.107 -3.629 -4.854 1.00 0.00 S ATOM 0 H CYS A 17 -2.924 -5.674 -3.046 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.048 -7.375 -5.192 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.991 -5.406 -6.216 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.584 -5.508 -4.571 1.00 0.00 H new ATOM 216 N GLY A 18 -1.547 -5.235 -5.079 1.00 0.00 N ATOM 217 CA GLY A 18 -0.291 -4.890 -5.720 1.00 0.00 C ATOM 218 C GLY A 18 -0.176 -3.406 -6.009 1.00 0.00 C ATOM 219 O GLY A 18 0.679 -2.983 -6.785 1.00 0.00 O ATOM 0 H GLY A 18 -1.730 -4.746 -4.203 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.536 -5.198 -5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.197 -5.447 -6.652 1.00 0.00 H new ATOM 223 N ALA A 19 -1.041 -2.614 -5.383 1.00 0.00 N ATOM 224 CA ALA A 19 -1.032 -1.170 -5.577 1.00 0.00 C ATOM 225 C ALA A 19 0.214 -0.541 -4.963 1.00 0.00 C ATOM 226 O ALA A 19 1.062 -1.238 -4.405 1.00 0.00 O ATOM 227 CB ALA A 19 -2.287 -0.549 -4.981 1.00 0.00 C ATOM 0 H ALA A 19 -1.756 -2.949 -4.738 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.016 -0.973 -6.649 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.267 0.530 -5.133 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.167 -0.968 -5.469 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.327 -0.764 -3.913 1.00 0.00 H new ATOM 233 N ARG A 20 0.319 0.780 -5.071 1.00 0.00 N ATOM 234 CA ARG A 20 1.463 1.502 -4.528 1.00 0.00 C ATOM 235 C ARG A 20 1.073 2.924 -4.138 1.00 0.00 C ATOM 236 O ARG A 20 0.084 3.466 -4.633 1.00 0.00 O ATOM 237 CB ARG A 20 2.603 1.535 -5.547 1.00 0.00 C ATOM 238 CG ARG A 20 3.401 0.243 -5.611 1.00 0.00 C ATOM 239 CD ARG A 20 4.422 0.275 -6.738 1.00 0.00 C ATOM 240 NE ARG A 20 5.707 0.810 -6.298 1.00 0.00 N ATOM 241 CZ ARG A 20 6.592 1.365 -7.119 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.332 1.456 -8.415 1.00 0.00 N ATOM 243 NH2 ARG A 20 7.740 1.829 -6.642 1.00 0.00 N ATOM 0 H ARG A 20 -0.374 1.371 -5.529 1.00 0.00 H new ATOM 0 HA ARG A 20 1.800 0.978 -3.634 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.191 1.747 -6.534 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.276 2.356 -5.300 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.911 0.081 -4.661 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.723 -0.598 -5.756 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.563 -0.733 -7.127 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.038 0.882 -7.558 1.00 0.00 H new ATOM 0 HE ARG A 20 5.938 0.755 -5.306 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.451 1.100 -8.785 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.013 1.883 -9.043 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.943 1.760 -5.645 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.419 2.255 -7.272 1.00 0.00 H new ATOM 257 N PHE A 21 1.856 3.524 -3.247 1.00 0.00 N ATOM 258 CA PHE A 21 1.592 4.883 -2.790 1.00 0.00 C ATOM 259 C PHE A 21 2.860 5.527 -2.236 1.00 0.00 C ATOM 260 O PHE A 21 3.805 4.836 -1.854 1.00 0.00 O ATOM 261 CB PHE A 21 0.499 4.880 -1.719 1.00 0.00 C ATOM 262 CG PHE A 21 -0.677 4.013 -2.065 1.00 0.00 C ATOM 263 CD1 PHE A 21 -0.573 2.632 -2.024 1.00 0.00 C ATOM 264 CD2 PHE A 21 -1.888 4.579 -2.432 1.00 0.00 C ATOM 265 CE1 PHE A 21 -1.654 1.832 -2.343 1.00 0.00 C ATOM 266 CE2 PHE A 21 -2.972 3.784 -2.752 1.00 0.00 C ATOM 267 CZ PHE A 21 -2.855 2.409 -2.707 1.00 0.00 C ATOM 0 H PHE A 21 2.678 3.090 -2.827 1.00 0.00 H new ATOM 0 HA PHE A 21 1.252 5.467 -3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.926 4.539 -0.776 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.153 5.902 -1.561 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.363 2.175 -1.740 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.985 5.654 -2.468 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.560 0.757 -2.308 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.910 4.238 -3.037 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.701 1.786 -2.956 1.00 0.00 H new ATOM 277 N VAL A 22 2.874 6.856 -2.198 1.00 0.00 N ATOM 278 CA VAL A 22 4.025 7.594 -1.691 1.00 0.00 C ATOM 279 C VAL A 22 4.044 7.603 -0.167 1.00 0.00 C ATOM 280 O VAL A 22 5.106 7.529 0.450 1.00 0.00 O ATOM 281 CB VAL A 22 4.029 9.047 -2.203 1.00 0.00 C ATOM 282 CG1 VAL A 22 2.632 9.644 -2.126 1.00 0.00 C ATOM 283 CG2 VAL A 22 5.020 9.887 -1.412 1.00 0.00 C ATOM 0 H VAL A 22 2.101 7.443 -2.512 1.00 0.00 H new ATOM 0 HA VAL A 22 4.916 7.084 -2.059 1.00 0.00 H new ATOM 0 HB VAL A 22 4.341 9.045 -3.248 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.654 10.671 -2.492 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.950 9.055 -2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.289 9.635 -1.091 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.010 10.910 -1.787 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.740 9.884 -0.358 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.021 9.470 -1.523 1.00 0.00 H new ATOM 293 N GLN A 23 2.862 7.694 0.434 1.00 0.00 N ATOM 294 CA GLN A 23 2.744 7.714 1.887 1.00 0.00 C ATOM 295 C GLN A 23 1.857 6.573 2.376 1.00 0.00 C ATOM 296 O GLN A 23 0.877 6.211 1.725 1.00 0.00 O ATOM 297 CB GLN A 23 2.176 9.054 2.356 1.00 0.00 C ATOM 298 CG GLN A 23 3.230 10.135 2.528 1.00 0.00 C ATOM 299 CD GLN A 23 3.889 10.096 3.893 1.00 0.00 C ATOM 300 OE1 GLN A 23 4.097 9.026 4.464 1.00 0.00 O ATOM 301 NE2 GLN A 23 4.223 11.267 4.423 1.00 0.00 N ATOM 0 H GLN A 23 1.973 7.755 -0.063 1.00 0.00 H new ATOM 0 HA GLN A 23 3.740 7.583 2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.432 9.395 1.637 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.659 8.908 3.305 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.992 10.020 1.757 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.771 11.112 2.378 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.032 12.130 3.914 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.671 11.303 5.339 1.00 0.00 H new ATOM 310 N VAL A 24 2.207 6.010 3.528 1.00 0.00 N ATOM 311 CA VAL A 24 1.443 4.910 4.105 1.00 0.00 C ATOM 312 C VAL A 24 -0.013 5.307 4.321 1.00 0.00 C ATOM 313 O VAL A 24 -0.925 4.518 4.075 1.00 0.00 O ATOM 314 CB VAL A 24 2.043 4.454 5.448 1.00 0.00 C ATOM 315 CG1 VAL A 24 1.438 5.242 6.600 1.00 0.00 C ATOM 316 CG2 VAL A 24 1.832 2.960 5.645 1.00 0.00 C ATOM 0 H VAL A 24 3.015 6.298 4.080 1.00 0.00 H new ATOM 0 HA VAL A 24 1.491 4.084 3.395 1.00 0.00 H new ATOM 0 HB VAL A 24 3.115 4.648 5.431 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.875 4.905 7.540 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.645 6.303 6.463 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.360 5.083 6.623 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.262 2.654 6.599 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.765 2.740 5.641 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.318 2.414 4.836 1.00 0.00 H new ATOM 326 N ALA A 25 -0.224 6.536 4.781 1.00 0.00 N ATOM 327 CA ALA A 25 -1.570 7.039 5.027 1.00 0.00 C ATOM 328 C ALA A 25 -2.481 6.778 3.832 1.00 0.00 C ATOM 329 O ALA A 25 -3.696 6.646 3.983 1.00 0.00 O ATOM 330 CB ALA A 25 -1.527 8.526 5.345 1.00 0.00 C ATOM 0 H ALA A 25 0.520 7.202 4.991 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.979 6.506 5.885 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.539 8.889 5.527 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.918 8.691 6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.094 9.066 4.503 1.00 0.00 H new ATOM 336 N HIS A 26 -1.886 6.705 2.646 1.00 0.00 N ATOM 337 CA HIS A 26 -2.645 6.459 1.425 1.00 0.00 C ATOM 338 C HIS A 26 -2.869 4.964 1.216 1.00 0.00 C ATOM 339 O HIS A 26 -3.994 4.521 0.980 1.00 0.00 O ATOM 340 CB HIS A 26 -1.916 7.051 0.218 1.00 0.00 C ATOM 341 CG HIS A 26 -1.403 8.439 0.450 1.00 0.00 C ATOM 342 ND1 HIS A 26 -0.773 9.181 -0.527 1.00 0.00 N ATOM 343 CD2 HIS A 26 -1.433 9.221 1.554 1.00 0.00 C ATOM 344 CE1 HIS A 26 -0.435 10.358 -0.032 1.00 0.00 C ATOM 345 NE2 HIS A 26 -0.825 10.408 1.229 1.00 0.00 N ATOM 0 H HIS A 26 -0.882 6.813 2.504 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.616 6.943 1.527 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -1.080 6.403 -0.045 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.593 7.061 -0.636 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.857 8.960 2.513 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.074 11.146 -0.567 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.695 11.200 1.859 1.00 0.00 H new ATOM 353 N LEU A 27 -1.792 4.192 1.303 1.00 0.00 N ATOM 354 CA LEU A 27 -1.871 2.746 1.122 1.00 0.00 C ATOM 355 C LEU A 27 -2.754 2.111 2.191 1.00 0.00 C ATOM 356 O LEU A 27 -3.711 1.403 1.879 1.00 0.00 O ATOM 357 CB LEU A 27 -0.471 2.130 1.169 1.00 0.00 C ATOM 358 CG LEU A 27 -0.411 0.619 1.399 1.00 0.00 C ATOM 359 CD1 LEU A 27 -1.211 -0.115 0.335 1.00 0.00 C ATOM 360 CD2 LEU A 27 1.033 0.139 1.410 1.00 0.00 C ATOM 0 H LEU A 27 -0.854 4.542 1.498 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.316 2.550 0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.035 2.355 0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.094 2.621 1.961 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.853 0.400 2.371 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.157 -1.189 0.515 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.251 0.207 0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.799 0.109 -0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.057 -0.938 1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.501 0.370 0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.577 0.641 2.210 1.00 0.00 H new ATOM 372 N ARG A 28 -2.428 2.372 3.453 1.00 0.00 N ATOM 373 CA ARG A 28 -3.193 1.827 4.568 1.00 0.00 C ATOM 374 C ARG A 28 -4.657 2.245 4.479 1.00 0.00 C ATOM 375 O ARG A 28 -5.528 1.627 5.091 1.00 0.00 O ATOM 376 CB ARG A 28 -2.598 2.294 5.898 1.00 0.00 C ATOM 377 CG ARG A 28 -2.965 3.724 6.261 1.00 0.00 C ATOM 378 CD ARG A 28 -2.356 4.135 7.592 1.00 0.00 C ATOM 379 NE ARG A 28 -3.189 3.733 8.723 1.00 0.00 N ATOM 380 CZ ARG A 28 -3.148 4.324 9.912 1.00 0.00 C ATOM 381 NH1 ARG A 28 -2.320 5.338 10.124 1.00 0.00 N ATOM 382 NH2 ARG A 28 -3.938 3.902 10.891 1.00 0.00 N ATOM 0 H ARG A 28 -1.639 2.957 3.729 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.140 0.740 4.515 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.937 1.628 6.692 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.512 2.207 5.851 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.620 4.399 5.478 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.050 3.821 6.311 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.368 3.686 7.692 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.219 5.216 7.609 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.837 2.956 8.593 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.713 5.666 9.373 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.291 5.790 11.038 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.577 3.123 10.731 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.906 4.356 11.804 1.00 0.00 H new ATOM 396 N ALA A 29 -4.921 3.299 3.713 1.00 0.00 N ATOM 397 CA ALA A 29 -6.280 3.799 3.543 1.00 0.00 C ATOM 398 C ALA A 29 -6.944 3.177 2.319 1.00 0.00 C ATOM 399 O ALA A 29 -8.157 3.282 2.138 1.00 0.00 O ATOM 400 CB ALA A 29 -6.274 5.316 3.429 1.00 0.00 C ATOM 0 H ALA A 29 -4.212 3.823 3.200 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.858 3.514 4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.295 5.675 3.302 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.847 5.747 4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.675 5.614 2.568 1.00 0.00 H new ATOM 406 N HIS A 30 -6.141 2.530 1.480 1.00 0.00 N ATOM 407 CA HIS A 30 -6.651 1.891 0.273 1.00 0.00 C ATOM 408 C HIS A 30 -6.839 0.393 0.489 1.00 0.00 C ATOM 409 O HIS A 30 -7.755 -0.215 -0.066 1.00 0.00 O ATOM 410 CB HIS A 30 -5.700 2.134 -0.899 1.00 0.00 C ATOM 411 CG HIS A 30 -5.736 1.051 -1.934 1.00 0.00 C ATOM 412 ND1 HIS A 30 -6.463 1.150 -3.101 1.00 0.00 N ATOM 413 CD2 HIS A 30 -5.126 -0.157 -1.973 1.00 0.00 C ATOM 414 CE1 HIS A 30 -6.302 0.048 -3.812 1.00 0.00 C ATOM 415 NE2 HIS A 30 -5.494 -0.761 -3.150 1.00 0.00 N ATOM 0 H HIS A 30 -5.134 2.435 1.614 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.621 2.331 0.041 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.952 3.084 -1.370 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.683 2.227 -0.518 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.036 1.949 -3.373 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.472 -0.569 -1.219 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.754 -0.157 -4.771 1.00 0.00 H new ATOM 423 N VAL A 31 -5.966 -0.198 1.298 1.00 0.00 N ATOM 424 CA VAL A 31 -6.036 -1.625 1.588 1.00 0.00 C ATOM 425 C VAL A 31 -7.337 -1.978 2.300 1.00 0.00 C ATOM 426 O VAL A 31 -7.763 -3.134 2.300 1.00 0.00 O ATOM 427 CB VAL A 31 -4.848 -2.080 2.457 1.00 0.00 C ATOM 428 CG1 VAL A 31 -3.685 -2.522 1.582 1.00 0.00 C ATOM 429 CG2 VAL A 31 -4.422 -0.967 3.402 1.00 0.00 C ATOM 0 H VAL A 31 -5.201 0.290 1.765 1.00 0.00 H new ATOM 0 HA VAL A 31 -5.997 -2.145 0.631 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.165 -2.933 3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.855 -2.840 2.213 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.000 -3.353 0.951 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.365 -1.690 0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.582 -1.306 4.008 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.123 -0.093 2.823 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.256 -0.703 4.053 1.00 0.00 H new ATOM 439 N LEU A 32 -7.964 -0.976 2.905 1.00 0.00 N ATOM 440 CA LEU A 32 -9.219 -1.180 3.622 1.00 0.00 C ATOM 441 C LEU A 32 -10.344 -1.541 2.657 1.00 0.00 C ATOM 442 O LEU A 32 -11.371 -2.085 3.063 1.00 0.00 O ATOM 443 CB LEU A 32 -9.590 0.078 4.408 1.00 0.00 C ATOM 444 CG LEU A 32 -8.481 0.681 5.272 1.00 0.00 C ATOM 445 CD1 LEU A 32 -8.905 2.038 5.813 1.00 0.00 C ATOM 446 CD2 LEU A 32 -8.122 -0.261 6.412 1.00 0.00 C ATOM 0 H LEU A 32 -7.625 -0.014 2.914 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.082 -2.008 4.318 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.927 0.837 3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.438 -0.157 5.052 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.597 0.820 4.650 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.104 2.452 6.425 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.112 2.712 4.982 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.803 1.923 6.420 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.332 0.184 7.016 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.001 -0.432 7.033 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.776 -1.211 6.004 1.00 0.00 H new ATOM 458 N ILE A 33 -10.141 -1.237 1.380 1.00 0.00 N ATOM 459 CA ILE A 33 -11.137 -1.533 0.358 1.00 0.00 C ATOM 460 C ILE A 33 -11.451 -3.024 0.311 1.00 0.00 C ATOM 461 O ILE A 33 -12.614 -3.423 0.231 1.00 0.00 O ATOM 462 CB ILE A 33 -10.667 -1.075 -1.036 1.00 0.00 C ATOM 463 CG1 ILE A 33 -9.497 -1.938 -1.513 1.00 0.00 C ATOM 464 CG2 ILE A 33 -10.272 0.394 -1.005 1.00 0.00 C ATOM 465 CD1 ILE A 33 -8.793 -1.381 -2.730 1.00 0.00 C ATOM 0 H ILE A 33 -9.296 -0.786 1.028 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.038 -0.983 0.628 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.491 -1.194 -1.739 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.777 -2.040 -0.701 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.864 -2.939 -1.741 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.942 0.703 -1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.130 0.995 -0.704 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.460 0.538 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.975 -2.044 -3.012 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.500 -1.305 -3.556 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.396 -0.392 -2.500 1.00 0.00 H new ATOM 477 N HIS A 34 -10.407 -3.845 0.363 1.00 0.00 N ATOM 478 CA HIS A 34 -10.571 -5.294 0.329 1.00 0.00 C ATOM 479 C HIS A 34 -11.074 -5.815 1.672 1.00 0.00 C ATOM 480 O HIS A 34 -12.146 -6.416 1.755 1.00 0.00 O ATOM 481 CB HIS A 34 -9.248 -5.970 -0.030 1.00 0.00 C ATOM 482 CG HIS A 34 -8.455 -5.226 -1.060 1.00 0.00 C ATOM 483 ND1 HIS A 34 -8.646 -5.384 -2.417 1.00 0.00 N ATOM 484 CD2 HIS A 34 -7.465 -4.312 -0.926 1.00 0.00 C ATOM 485 CE1 HIS A 34 -7.807 -4.602 -3.072 1.00 0.00 C ATOM 486 NE2 HIS A 34 -7.079 -3.940 -2.190 1.00 0.00 N ATOM 0 H HIS A 34 -9.439 -3.532 0.429 1.00 0.00 H new ATOM 0 HA HIS A 34 -11.311 -5.533 -0.434 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.647 -6.076 0.873 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.451 -6.976 -0.397 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -9.329 -6.008 -2.847 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.055 -3.944 0.003 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.729 -4.518 -4.146 1.00 0.00 H new ATOM 494 N THR A 35 -10.292 -5.583 2.722 1.00 0.00 N ATOM 495 CA THR A 35 -10.657 -6.031 4.060 1.00 0.00 C ATOM 496 C THR A 35 -11.856 -5.254 4.592 1.00 0.00 C ATOM 497 O THR A 35 -11.927 -4.033 4.457 1.00 0.00 O ATOM 498 CB THR A 35 -9.482 -5.876 5.044 1.00 0.00 C ATOM 499 OG1 THR A 35 -9.828 -6.442 6.313 1.00 0.00 O ATOM 500 CG2 THR A 35 -9.114 -4.410 5.221 1.00 0.00 C ATOM 0 H THR A 35 -9.402 -5.087 2.671 1.00 0.00 H new ATOM 0 HA THR A 35 -10.918 -7.086 3.980 1.00 0.00 H new ATOM 0 HB THR A 35 -8.621 -6.404 4.633 1.00 0.00 H new ATOM 0 HG1 THR A 35 -9.075 -6.341 6.932 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.282 -4.326 5.920 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.823 -3.989 4.258 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.973 -3.864 5.611 1.00 0.00 H new ATOM 508 N GLY A 36 -12.798 -5.971 5.197 1.00 0.00 N ATOM 509 CA GLY A 36 -13.982 -5.331 5.741 1.00 0.00 C ATOM 510 C GLY A 36 -15.265 -5.922 5.191 1.00 0.00 C ATOM 511 O GLY A 36 -15.350 -7.128 4.956 1.00 0.00 O ATOM 0 H GLY A 36 -12.763 -6.983 5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.977 -5.428 6.827 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.951 -4.265 5.516 1.00 0.00 H new ATOM 515 N SER A 37 -16.267 -5.073 4.987 1.00 0.00 N ATOM 516 CA SER A 37 -17.554 -5.519 4.467 1.00 0.00 C ATOM 517 C SER A 37 -18.465 -4.330 4.178 1.00 0.00 C ATOM 518 O SER A 37 -18.324 -3.266 4.778 1.00 0.00 O ATOM 519 CB SER A 37 -18.229 -6.465 5.462 1.00 0.00 C ATOM 520 OG SER A 37 -19.491 -6.896 4.980 1.00 0.00 O ATOM 0 H SER A 37 -16.212 -4.072 5.174 1.00 0.00 H new ATOM 0 HA SER A 37 -17.376 -6.052 3.533 1.00 0.00 H new ATOM 0 HB2 SER A 37 -17.589 -7.329 5.638 1.00 0.00 H new ATOM 0 HB3 SER A 37 -18.355 -5.961 6.420 1.00 0.00 H new ATOM 0 HG SER A 37 -19.901 -7.501 5.633 1.00 0.00 H new ATOM 526 N GLY A 38 -19.401 -4.521 3.254 1.00 0.00 N ATOM 527 CA GLY A 38 -20.322 -3.457 2.900 1.00 0.00 C ATOM 528 C GLY A 38 -20.237 -3.078 1.435 1.00 0.00 C ATOM 529 O GLY A 38 -21.005 -3.559 0.602 1.00 0.00 O ATOM 0 H GLY A 38 -19.538 -5.394 2.744 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -21.340 -3.770 3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -20.111 -2.580 3.512 1.00 0.00 H new ATOM 533 N PRO A 39 -19.284 -2.194 1.103 1.00 0.00 N ATOM 534 CA PRO A 39 -19.079 -1.731 -0.272 1.00 0.00 C ATOM 535 C PRO A 39 -18.517 -2.824 -1.175 1.00 0.00 C ATOM 536 O PRO A 39 -18.231 -2.587 -2.348 1.00 0.00 O ATOM 537 CB PRO A 39 -18.067 -0.593 -0.116 1.00 0.00 C ATOM 538 CG PRO A 39 -17.335 -0.907 1.143 1.00 0.00 C ATOM 539 CD PRO A 39 -18.333 -1.580 2.045 1.00 0.00 C ATOM 0 HA PRO A 39 -20.014 -1.427 -0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -17.388 -0.547 -0.968 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.566 0.374 -0.053 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -16.484 -1.559 0.947 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -16.943 -0.000 1.603 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -17.859 -2.327 2.682 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -18.825 -0.865 2.704 1.00 0.00 H new ATOM 547 N SER A 40 -18.361 -4.021 -0.619 1.00 0.00 N ATOM 548 CA SER A 40 -17.829 -5.151 -1.373 1.00 0.00 C ATOM 549 C SER A 40 -18.258 -5.077 -2.836 1.00 0.00 C ATOM 550 O SER A 40 -17.433 -5.193 -3.742 1.00 0.00 O ATOM 551 CB SER A 40 -18.301 -6.469 -0.758 1.00 0.00 C ATOM 552 OG SER A 40 -19.713 -6.582 -0.814 1.00 0.00 O ATOM 0 H SER A 40 -18.595 -4.234 0.351 1.00 0.00 H new ATOM 0 HA SER A 40 -16.741 -5.107 -1.328 1.00 0.00 H new ATOM 0 HB2 SER A 40 -17.845 -7.305 -1.288 1.00 0.00 H new ATOM 0 HB3 SER A 40 -17.969 -6.530 0.278 1.00 0.00 H new ATOM 0 HG SER A 40 -19.989 -7.434 -0.416 1.00 0.00 H new ATOM 558 N SER A 41 -19.554 -4.883 -3.057 1.00 0.00 N ATOM 559 CA SER A 41 -20.094 -4.797 -4.409 1.00 0.00 C ATOM 560 C SER A 41 -19.436 -3.661 -5.186 1.00 0.00 C ATOM 561 O SER A 41 -19.957 -2.548 -5.240 1.00 0.00 O ATOM 562 CB SER A 41 -21.609 -4.589 -4.364 1.00 0.00 C ATOM 563 OG SER A 41 -22.198 -4.855 -5.625 1.00 0.00 O ATOM 0 H SER A 41 -20.249 -4.782 -2.318 1.00 0.00 H new ATOM 0 HA SER A 41 -19.878 -5.736 -4.920 1.00 0.00 H new ATOM 0 HB2 SER A 41 -22.047 -5.243 -3.610 1.00 0.00 H new ATOM 0 HB3 SER A 41 -21.830 -3.564 -4.065 1.00 0.00 H new ATOM 0 HG SER A 41 -23.167 -4.716 -5.569 1.00 0.00 H new ATOM 569 N GLY A 42 -18.286 -3.952 -5.787 1.00 0.00 N ATOM 570 CA GLY A 42 -17.574 -2.945 -6.553 1.00 0.00 C ATOM 571 C GLY A 42 -16.527 -2.222 -5.729 1.00 0.00 C ATOM 572 O GLY A 42 -16.152 -1.106 -6.083 1.00 0.00 O ATOM 0 H GLY A 42 -17.835 -4.866 -5.757 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -17.095 -3.417 -7.411 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -18.287 -2.220 -6.946 1.00 0.00 H new TER 576 GLY A 42 HETATM 577 ZN ZN A 201 -5.045 -3.015 -2.818 1.00 0.00 ZN