USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 315 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0564 (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=-0.00723 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.127 K(o=-0.13,f=-0.75) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000471) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.175 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.352 K(o=-0.35,f=-0.92) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -55:sc= 1.04 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 13.180 9.760 -16.573 1.00 0.00 N ATOM 2 CA GLY A 1 12.430 10.739 -17.338 1.00 0.00 C ATOM 3 C GLY A 1 13.211 11.271 -18.523 1.00 0.00 C ATOM 4 O GLY A 1 14.146 10.627 -18.999 1.00 0.00 O ATOM 0 H1 GLY A 1 12.601 8.907 -16.439 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.050 9.511 -17.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.427 10.160 -15.645 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.503 10.287 -17.691 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.153 11.569 -16.688 1.00 0.00 H new ATOM 8 N SER A 2 12.826 12.449 -19.003 1.00 0.00 N ATOM 9 CA SER A 2 13.493 13.065 -20.144 1.00 0.00 C ATOM 10 C SER A 2 13.963 14.475 -19.802 1.00 0.00 C ATOM 11 O SER A 2 13.716 14.975 -18.705 1.00 0.00 O ATOM 12 CB SER A 2 12.552 13.106 -21.350 1.00 0.00 C ATOM 13 OG SER A 2 11.555 14.099 -21.185 1.00 0.00 O ATOM 0 H SER A 2 12.055 12.996 -18.619 1.00 0.00 H new ATOM 0 HA SER A 2 14.365 12.461 -20.394 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.125 13.308 -22.255 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.081 12.132 -21.481 1.00 0.00 H new ATOM 0 HG SER A 2 10.968 14.106 -21.969 1.00 0.00 H new ATOM 19 N SER A 3 14.643 15.112 -20.751 1.00 0.00 N ATOM 20 CA SER A 3 15.152 16.463 -20.550 1.00 0.00 C ATOM 21 C SER A 3 14.031 17.490 -20.677 1.00 0.00 C ATOM 22 O SER A 3 13.233 17.442 -21.612 1.00 0.00 O ATOM 23 CB SER A 3 16.257 16.770 -21.563 1.00 0.00 C ATOM 24 OG SER A 3 15.758 16.736 -22.889 1.00 0.00 O ATOM 0 H SER A 3 14.854 14.714 -21.666 1.00 0.00 H new ATOM 0 HA SER A 3 15.565 16.523 -19.543 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.681 17.752 -21.356 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.064 16.045 -21.456 1.00 0.00 H new ATOM 0 HG SER A 3 16.483 16.937 -23.517 1.00 0.00 H new ATOM 30 N GLY A 4 13.978 18.420 -19.728 1.00 0.00 N ATOM 31 CA GLY A 4 12.952 19.446 -19.751 1.00 0.00 C ATOM 32 C GLY A 4 11.966 19.305 -18.608 1.00 0.00 C ATOM 33 O GLY A 4 12.208 18.559 -17.659 1.00 0.00 O ATOM 0 H GLY A 4 14.627 18.481 -18.944 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.423 20.428 -19.702 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.415 19.397 -20.698 1.00 0.00 H new ATOM 37 N SER A 5 10.853 20.026 -18.696 1.00 0.00 N ATOM 38 CA SER A 5 9.830 19.982 -17.659 1.00 0.00 C ATOM 39 C SER A 5 8.650 19.119 -18.095 1.00 0.00 C ATOM 40 O SER A 5 7.765 19.577 -18.818 1.00 0.00 O ATOM 41 CB SER A 5 9.347 21.396 -17.329 1.00 0.00 C ATOM 42 OG SER A 5 10.399 22.184 -16.800 1.00 0.00 O ATOM 0 H SER A 5 10.637 20.648 -19.475 1.00 0.00 H new ATOM 0 HA SER A 5 10.272 19.539 -16.767 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.952 21.868 -18.229 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.529 21.346 -16.610 1.00 0.00 H new ATOM 0 HG SER A 5 10.065 23.083 -16.599 1.00 0.00 H new ATOM 48 N SER A 6 8.645 17.866 -17.650 1.00 0.00 N ATOM 49 CA SER A 6 7.577 16.936 -17.997 1.00 0.00 C ATOM 50 C SER A 6 6.745 16.582 -16.768 1.00 0.00 C ATOM 51 O SER A 6 7.091 15.678 -16.009 1.00 0.00 O ATOM 52 CB SER A 6 8.160 15.664 -18.615 1.00 0.00 C ATOM 53 OG SER A 6 7.146 14.705 -18.862 1.00 0.00 O ATOM 0 H SER A 6 9.369 17.472 -17.049 1.00 0.00 H new ATOM 0 HA SER A 6 6.929 17.422 -18.726 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.668 15.909 -19.548 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.909 15.241 -17.946 1.00 0.00 H new ATOM 0 HG SER A 6 7.545 13.902 -19.258 1.00 0.00 H new ATOM 59 N GLY A 7 5.643 17.303 -16.580 1.00 0.00 N ATOM 60 CA GLY A 7 4.778 17.051 -15.442 1.00 0.00 C ATOM 61 C GLY A 7 3.625 18.032 -15.362 1.00 0.00 C ATOM 62 O GLY A 7 2.523 17.747 -15.832 1.00 0.00 O ATOM 0 H GLY A 7 5.334 18.056 -17.195 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.384 16.037 -15.506 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.364 17.108 -14.525 1.00 0.00 H new ATOM 66 N THR A 8 3.877 19.192 -14.764 1.00 0.00 N ATOM 67 CA THR A 8 2.852 20.218 -14.622 1.00 0.00 C ATOM 68 C THR A 8 1.477 19.594 -14.408 1.00 0.00 C ATOM 69 O THR A 8 0.489 20.030 -14.997 1.00 0.00 O ATOM 70 CB THR A 8 2.800 21.136 -15.857 1.00 0.00 C ATOM 71 OG1 THR A 8 2.317 20.406 -16.990 1.00 0.00 O ATOM 72 CG2 THR A 8 4.176 21.708 -16.165 1.00 0.00 C ATOM 0 H THR A 8 4.783 19.444 -14.370 1.00 0.00 H new ATOM 0 HA THR A 8 3.119 20.813 -13.748 1.00 0.00 H new ATOM 0 HB THR A 8 2.121 21.961 -15.640 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.285 20.997 -17.771 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.114 22.353 -17.041 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.528 22.288 -15.312 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.873 20.893 -16.363 1.00 0.00 H new ATOM 80 N GLY A 9 1.421 18.572 -13.559 1.00 0.00 N ATOM 81 CA GLY A 9 0.162 17.906 -13.283 1.00 0.00 C ATOM 82 C GLY A 9 0.354 16.551 -12.629 1.00 0.00 C ATOM 83 O GLY A 9 0.189 15.515 -13.273 1.00 0.00 O ATOM 0 H GLY A 9 2.225 18.194 -13.058 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.445 18.537 -12.633 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.391 17.782 -14.214 1.00 0.00 H new ATOM 87 N VAL A 10 0.705 16.559 -11.347 1.00 0.00 N ATOM 88 CA VAL A 10 0.921 15.322 -10.607 1.00 0.00 C ATOM 89 C VAL A 10 -0.069 15.192 -9.454 1.00 0.00 C ATOM 90 O VAL A 10 -0.593 16.188 -8.955 1.00 0.00 O ATOM 91 CB VAL A 10 2.354 15.244 -10.049 1.00 0.00 C ATOM 92 CG1 VAL A 10 3.371 15.312 -11.179 1.00 0.00 C ATOM 93 CG2 VAL A 10 2.594 16.354 -9.038 1.00 0.00 C ATOM 0 H VAL A 10 0.846 17.408 -10.800 1.00 0.00 H new ATOM 0 HA VAL A 10 0.768 14.502 -11.309 1.00 0.00 H new ATOM 0 HB VAL A 10 2.475 14.288 -9.539 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.378 15.256 -10.766 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.212 14.478 -11.862 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.253 16.251 -11.719 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.612 16.283 -8.654 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.455 17.322 -9.520 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.888 16.254 -8.214 1.00 0.00 H new ATOM 103 N LYS A 11 -0.320 13.957 -9.033 1.00 0.00 N ATOM 104 CA LYS A 11 -1.245 13.695 -7.937 1.00 0.00 C ATOM 105 C LYS A 11 -0.500 13.197 -6.703 1.00 0.00 C ATOM 106 O LYS A 11 0.485 12.463 -6.797 1.00 0.00 O ATOM 107 CB LYS A 11 -2.294 12.665 -8.363 1.00 0.00 C ATOM 108 CG LYS A 11 -3.451 13.262 -9.145 1.00 0.00 C ATOM 109 CD LYS A 11 -3.143 13.329 -10.632 1.00 0.00 C ATOM 110 CE LYS A 11 -4.152 14.195 -11.371 1.00 0.00 C ATOM 111 NZ LYS A 11 -3.794 15.639 -11.309 1.00 0.00 N ATOM 0 H LYS A 11 0.105 13.121 -9.435 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.744 14.630 -7.685 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.813 11.899 -8.971 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.685 12.168 -7.475 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.347 12.663 -8.985 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.666 14.263 -8.771 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.140 13.730 -10.779 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.149 12.323 -11.052 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.208 13.879 -12.413 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.142 14.047 -10.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.506 16.196 -11.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.766 15.947 -10.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.860 15.784 -11.743 1.00 0.00 H new ATOM 125 N PRO A 12 -0.979 13.601 -5.518 1.00 0.00 N ATOM 126 CA PRO A 12 -0.374 13.205 -4.242 1.00 0.00 C ATOM 127 C PRO A 12 -0.585 11.727 -3.934 1.00 0.00 C ATOM 128 O PRO A 12 0.362 11.008 -3.616 1.00 0.00 O ATOM 129 CB PRO A 12 -1.105 14.076 -3.218 1.00 0.00 C ATOM 130 CG PRO A 12 -2.416 14.389 -3.853 1.00 0.00 C ATOM 131 CD PRO A 12 -2.149 14.475 -5.331 1.00 0.00 C ATOM 0 HA PRO A 12 0.707 13.342 -4.243 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.239 13.549 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.544 14.985 -2.999 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.151 13.615 -3.633 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.819 15.328 -3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.004 14.132 -5.914 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.940 15.498 -5.643 1.00 0.00 H new ATOM 139 N TYR A 13 -1.833 11.280 -4.031 1.00 0.00 N ATOM 140 CA TYR A 13 -2.169 9.888 -3.761 1.00 0.00 C ATOM 141 C TYR A 13 -1.685 8.981 -4.889 1.00 0.00 C ATOM 142 O TYR A 13 -1.927 9.252 -6.064 1.00 0.00 O ATOM 143 CB TYR A 13 -3.679 9.732 -3.578 1.00 0.00 C ATOM 144 CG TYR A 13 -4.274 10.710 -2.590 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.688 11.972 -2.996 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.420 10.372 -1.250 1.00 0.00 C ATOM 147 CE1 TYR A 13 -5.231 12.870 -2.097 1.00 0.00 C ATOM 148 CE2 TYR A 13 -4.964 11.263 -0.345 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.367 12.510 -0.773 1.00 0.00 C ATOM 150 OH TYR A 13 -5.908 13.401 0.127 1.00 0.00 O ATOM 0 H TYR A 13 -2.628 11.862 -4.295 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.666 9.592 -2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.169 9.861 -4.543 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.893 8.716 -3.245 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.584 12.257 -4.033 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.103 9.397 -0.911 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.547 13.848 -2.429 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.073 10.984 0.693 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.934 12.992 1.017 1.00 0.00 H new ATOM 160 N GLY A 14 -1.001 7.902 -4.521 1.00 0.00 N ATOM 161 CA GLY A 14 -0.494 6.971 -5.512 1.00 0.00 C ATOM 162 C GLY A 14 -0.630 5.527 -5.073 1.00 0.00 C ATOM 163 O GLY A 14 -0.743 5.240 -3.881 1.00 0.00 O ATOM 0 H GLY A 14 -0.789 7.656 -3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.031 7.115 -6.449 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.555 7.190 -5.709 1.00 0.00 H new ATOM 167 N CYS A 15 -0.618 4.613 -6.038 1.00 0.00 N ATOM 168 CA CYS A 15 -0.743 3.190 -5.746 1.00 0.00 C ATOM 169 C CYS A 15 0.630 2.553 -5.554 1.00 0.00 C ATOM 170 O CYS A 15 1.514 2.689 -6.400 1.00 0.00 O ATOM 171 CB CYS A 15 -1.493 2.481 -6.875 1.00 0.00 C ATOM 172 SG CYS A 15 -1.994 0.775 -6.477 1.00 0.00 S ATOM 0 H CYS A 15 -0.523 4.833 -7.029 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.308 3.082 -4.820 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.382 3.060 -7.126 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.861 2.465 -7.763 1.00 0.00 H new ATOM 177 N SER A 16 0.801 1.856 -4.435 1.00 0.00 N ATOM 178 CA SER A 16 2.067 1.199 -4.129 1.00 0.00 C ATOM 179 C SER A 16 2.113 -0.200 -4.734 1.00 0.00 C ATOM 180 O SER A 16 2.754 -1.101 -4.193 1.00 0.00 O ATOM 181 CB SER A 16 2.271 1.119 -2.615 1.00 0.00 C ATOM 182 OG SER A 16 2.928 2.276 -2.127 1.00 0.00 O ATOM 0 H SER A 16 0.079 1.732 -3.725 1.00 0.00 H new ATOM 0 HA SER A 16 2.871 1.792 -4.566 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.306 1.009 -2.120 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.857 0.233 -2.370 1.00 0.00 H new ATOM 0 HG SER A 16 3.045 2.201 -1.157 1.00 0.00 H new ATOM 188 N GLN A 17 1.430 -0.374 -5.861 1.00 0.00 N ATOM 189 CA GLN A 17 1.392 -1.663 -6.540 1.00 0.00 C ATOM 190 C GLN A 17 1.685 -1.504 -8.029 1.00 0.00 C ATOM 191 O GLN A 17 2.273 -2.386 -8.655 1.00 0.00 O ATOM 192 CB GLN A 17 0.028 -2.327 -6.346 1.00 0.00 C ATOM 193 CG GLN A 17 -0.376 -2.471 -4.887 1.00 0.00 C ATOM 194 CD GLN A 17 -1.709 -3.172 -4.717 1.00 0.00 C ATOM 195 OE1 GLN A 17 -2.765 -2.595 -4.979 1.00 0.00 O ATOM 196 NE2 GLN A 17 -1.668 -4.424 -4.277 1.00 0.00 N ATOM 0 H GLN A 17 0.896 0.362 -6.323 1.00 0.00 H new ATOM 0 HA GLN A 17 2.163 -2.297 -6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.729 -1.742 -6.868 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.044 -3.314 -6.809 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.394 -3.029 -4.354 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.428 -1.483 -4.429 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.771 -4.863 -4.072 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.534 -4.946 -4.144 1.00 0.00 H new ATOM 205 N CYS A 18 1.272 -0.372 -8.590 1.00 0.00 N ATOM 206 CA CYS A 18 1.489 -0.096 -10.005 1.00 0.00 C ATOM 207 C CYS A 18 1.691 1.398 -10.243 1.00 0.00 C ATOM 208 O CYS A 18 1.625 2.200 -9.311 1.00 0.00 O ATOM 209 CB CYS A 18 0.304 -0.600 -10.831 1.00 0.00 C ATOM 210 SG CYS A 18 -1.324 -0.157 -10.144 1.00 0.00 S ATOM 0 H CYS A 18 0.785 0.369 -8.086 1.00 0.00 H new ATOM 0 HA CYS A 18 2.391 -0.621 -10.318 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.382 -0.198 -11.841 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.368 -1.685 -10.914 1.00 0.00 H new ATOM 215 N ALA A 19 1.938 1.763 -11.496 1.00 0.00 N ATOM 216 CA ALA A 19 2.147 3.160 -11.857 1.00 0.00 C ATOM 217 C ALA A 19 0.825 3.849 -12.177 1.00 0.00 C ATOM 218 O ALA A 19 0.513 4.108 -13.339 1.00 0.00 O ATOM 219 CB ALA A 19 3.098 3.262 -13.041 1.00 0.00 C ATOM 0 H ALA A 19 1.998 1.111 -12.278 1.00 0.00 H new ATOM 0 HA ALA A 19 2.593 3.668 -11.002 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.245 4.310 -13.300 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.057 2.815 -12.777 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.674 2.733 -13.895 1.00 0.00 H new ATOM 225 N LYS A 20 0.050 4.142 -11.138 1.00 0.00 N ATOM 226 CA LYS A 20 -1.239 4.802 -11.308 1.00 0.00 C ATOM 227 C LYS A 20 -1.564 5.678 -10.102 1.00 0.00 C ATOM 228 O LYS A 20 -1.688 5.188 -8.979 1.00 0.00 O ATOM 229 CB LYS A 20 -2.344 3.762 -11.508 1.00 0.00 C ATOM 230 CG LYS A 20 -2.117 2.856 -12.706 1.00 0.00 C ATOM 231 CD LYS A 20 -3.428 2.324 -13.260 1.00 0.00 C ATOM 232 CE LYS A 20 -3.233 0.996 -13.975 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.378 1.139 -15.186 1.00 0.00 N ATOM 0 H LYS A 20 0.292 3.933 -10.170 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.181 5.437 -12.192 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.422 3.150 -10.610 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.298 4.276 -11.627 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.589 3.406 -13.485 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.478 2.022 -12.416 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.144 2.199 -12.447 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.854 3.051 -13.951 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.778 0.279 -13.292 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.204 0.592 -14.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.283 0.216 -15.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.816 1.817 -15.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.437 1.485 -14.908 1.00 0.00 H new ATOM 247 N THR A 21 -1.704 6.979 -10.342 1.00 0.00 N ATOM 248 CA THR A 21 -2.015 7.923 -9.277 1.00 0.00 C ATOM 249 C THR A 21 -3.490 8.308 -9.297 1.00 0.00 C ATOM 250 O THR A 21 -4.209 8.003 -10.249 1.00 0.00 O ATOM 251 CB THR A 21 -1.161 9.200 -9.392 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.340 9.795 -10.682 1.00 0.00 O ATOM 253 CG2 THR A 21 0.311 8.889 -9.171 1.00 0.00 C ATOM 0 H THR A 21 -1.607 7.402 -11.265 1.00 0.00 H new ATOM 0 HA THR A 21 -1.785 7.425 -8.335 1.00 0.00 H new ATOM 0 HB THR A 21 -1.487 9.899 -8.622 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.795 10.607 -10.746 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.894 9.806 -9.257 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.448 8.464 -8.177 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.648 8.173 -9.921 1.00 0.00 H new ATOM 261 N PHE A 22 -3.935 8.981 -8.241 1.00 0.00 N ATOM 262 CA PHE A 22 -5.326 9.407 -8.137 1.00 0.00 C ATOM 263 C PHE A 22 -5.427 10.774 -7.466 1.00 0.00 C ATOM 264 O PHE A 22 -4.556 11.161 -6.687 1.00 0.00 O ATOM 265 CB PHE A 22 -6.140 8.378 -7.350 1.00 0.00 C ATOM 266 CG PHE A 22 -6.312 7.072 -8.071 1.00 0.00 C ATOM 267 CD1 PHE A 22 -7.288 6.926 -9.043 1.00 0.00 C ATOM 268 CD2 PHE A 22 -5.498 5.990 -7.776 1.00 0.00 C ATOM 269 CE1 PHE A 22 -7.450 5.725 -9.709 1.00 0.00 C ATOM 270 CE2 PHE A 22 -5.654 4.787 -8.439 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.632 4.654 -9.405 1.00 0.00 C ATOM 0 H PHE A 22 -3.353 9.243 -7.445 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.732 9.486 -9.145 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.651 8.194 -6.393 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.123 8.795 -7.130 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.930 7.760 -9.284 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.733 6.088 -7.020 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.214 5.624 -10.465 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.012 3.952 -8.202 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.757 3.714 -9.922 1.00 0.00 H new ATOM 281 N SER A 23 -6.496 11.500 -7.774 1.00 0.00 N ATOM 282 CA SER A 23 -6.710 12.826 -7.204 1.00 0.00 C ATOM 283 C SER A 23 -7.114 12.727 -5.736 1.00 0.00 C ATOM 284 O SER A 23 -6.566 13.424 -4.881 1.00 0.00 O ATOM 285 CB SER A 23 -7.786 13.575 -7.992 1.00 0.00 C ATOM 286 OG SER A 23 -9.063 12.994 -7.791 1.00 0.00 O ATOM 0 H SER A 23 -7.228 11.193 -8.415 1.00 0.00 H new ATOM 0 HA SER A 23 -5.772 13.378 -7.268 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.806 14.620 -7.683 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.540 13.561 -9.054 1.00 0.00 H new ATOM 0 HG SER A 23 -9.733 13.492 -8.304 1.00 0.00 H new ATOM 292 N LEU A 24 -8.077 11.858 -5.452 1.00 0.00 N ATOM 293 CA LEU A 24 -8.557 11.667 -4.087 1.00 0.00 C ATOM 294 C LEU A 24 -8.075 10.334 -3.522 1.00 0.00 C ATOM 295 O LEU A 24 -7.511 9.510 -4.242 1.00 0.00 O ATOM 296 CB LEU A 24 -10.085 11.726 -4.049 1.00 0.00 C ATOM 297 CG LEU A 24 -10.724 12.967 -4.674 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.109 12.642 -5.210 1.00 0.00 C ATOM 299 CD2 LEU A 24 -10.795 14.099 -3.658 1.00 0.00 C ATOM 0 H LEU A 24 -8.541 11.274 -6.148 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.153 12.470 -3.471 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.476 10.845 -4.558 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.406 11.661 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.102 13.292 -5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.548 13.537 -5.651 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.032 11.864 -5.969 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.742 12.292 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.252 14.974 -4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.395 13.784 -2.804 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.789 14.350 -3.322 1.00 0.00 H new ATOM 311 N LYS A 25 -8.302 10.129 -2.229 1.00 0.00 N ATOM 312 CA LYS A 25 -7.894 8.896 -1.567 1.00 0.00 C ATOM 313 C LYS A 25 -8.932 7.797 -1.776 1.00 0.00 C ATOM 314 O LYS A 25 -8.593 6.670 -2.136 1.00 0.00 O ATOM 315 CB LYS A 25 -7.689 9.140 -0.070 1.00 0.00 C ATOM 316 CG LYS A 25 -7.587 7.864 0.746 1.00 0.00 C ATOM 317 CD LYS A 25 -6.227 7.205 0.584 1.00 0.00 C ATOM 318 CE LYS A 25 -5.151 7.949 1.361 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.027 7.446 2.757 1.00 0.00 N ATOM 0 H LYS A 25 -8.767 10.801 -1.619 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.952 8.571 -2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.781 9.726 0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.518 9.738 0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.760 8.089 1.798 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.368 7.170 0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.278 6.172 0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.960 7.175 -0.472 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.194 7.842 0.850 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.386 9.013 1.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.284 7.978 3.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.932 7.572 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.778 6.436 2.741 1.00 0.00 H new ATOM 333 N SER A 26 -10.198 8.134 -1.548 1.00 0.00 N ATOM 334 CA SER A 26 -11.285 7.175 -1.709 1.00 0.00 C ATOM 335 C SER A 26 -11.113 6.371 -2.994 1.00 0.00 C ATOM 336 O SER A 26 -11.282 5.152 -3.002 1.00 0.00 O ATOM 337 CB SER A 26 -12.633 7.899 -1.723 1.00 0.00 C ATOM 338 OG SER A 26 -12.665 8.898 -2.726 1.00 0.00 O ATOM 0 H SER A 26 -10.496 9.063 -1.251 1.00 0.00 H new ATOM 0 HA SER A 26 -11.259 6.487 -0.864 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.434 7.180 -1.896 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.816 8.352 -0.749 1.00 0.00 H new ATOM 0 HG SER A 26 -13.537 9.345 -2.715 1.00 0.00 H new ATOM 344 N GLN A 27 -10.777 7.063 -4.078 1.00 0.00 N ATOM 345 CA GLN A 27 -10.584 6.413 -5.369 1.00 0.00 C ATOM 346 C GLN A 27 -9.432 5.415 -5.309 1.00 0.00 C ATOM 347 O GLN A 27 -9.552 4.283 -5.779 1.00 0.00 O ATOM 348 CB GLN A 27 -10.313 7.457 -6.453 1.00 0.00 C ATOM 349 CG GLN A 27 -11.438 8.466 -6.621 1.00 0.00 C ATOM 350 CD GLN A 27 -12.801 7.809 -6.715 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.948 6.739 -7.306 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.808 8.448 -6.132 1.00 0.00 N ATOM 0 H GLN A 27 -10.633 8.073 -4.088 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.497 5.872 -5.615 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.392 7.989 -6.212 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.148 6.948 -7.403 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.429 9.158 -5.779 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.260 9.056 -7.520 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.641 9.333 -5.653 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.748 8.054 -6.163 1.00 0.00 H new ATOM 361 N LEU A 28 -8.316 5.841 -4.727 1.00 0.00 N ATOM 362 CA LEU A 28 -7.141 4.985 -4.606 1.00 0.00 C ATOM 363 C LEU A 28 -7.461 3.734 -3.793 1.00 0.00 C ATOM 364 O LEU A 28 -7.287 2.612 -4.268 1.00 0.00 O ATOM 365 CB LEU A 28 -5.992 5.753 -3.951 1.00 0.00 C ATOM 366 CG LEU A 28 -4.803 4.912 -3.483 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.842 4.660 -4.634 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.088 5.596 -2.328 1.00 0.00 C ATOM 0 H LEU A 28 -8.200 6.774 -4.332 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.840 4.678 -5.608 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.628 6.497 -4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.387 6.296 -3.093 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.178 3.950 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.002 4.060 -4.282 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.360 4.127 -5.431 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.473 5.612 -5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.245 4.984 -2.008 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.726 6.572 -2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.780 5.723 -1.496 1.00 0.00 H new ATOM 380 N ILE A 29 -7.931 3.937 -2.567 1.00 0.00 N ATOM 381 CA ILE A 29 -8.278 2.825 -1.689 1.00 0.00 C ATOM 382 C ILE A 29 -9.044 1.746 -2.446 1.00 0.00 C ATOM 383 O ILE A 29 -8.710 0.563 -2.370 1.00 0.00 O ATOM 384 CB ILE A 29 -9.126 3.296 -0.493 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.348 4.318 0.340 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.537 2.109 0.365 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.215 5.095 1.307 1.00 0.00 C ATOM 0 H ILE A 29 -8.080 4.860 -2.159 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.340 2.410 -1.319 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.029 3.775 -0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.568 3.801 0.899 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.849 5.017 -0.331 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.136 2.458 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.124 1.413 -0.234 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.646 1.604 0.739 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.598 5.800 1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.979 5.640 0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.694 4.405 2.002 1.00 0.00 H new ATOM 399 N VAL A 30 -10.072 2.161 -3.180 1.00 0.00 N ATOM 400 CA VAL A 30 -10.884 1.230 -3.954 1.00 0.00 C ATOM 401 C VAL A 30 -10.064 0.573 -5.059 1.00 0.00 C ATOM 402 O VAL A 30 -10.034 -0.652 -5.179 1.00 0.00 O ATOM 403 CB VAL A 30 -12.100 1.935 -4.583 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.904 0.961 -5.430 1.00 0.00 C ATOM 405 CG2 VAL A 30 -12.971 2.560 -3.503 1.00 0.00 C ATOM 0 H VAL A 30 -10.362 3.136 -3.255 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.235 0.465 -3.262 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.739 2.732 -5.233 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.759 1.478 -5.866 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.274 0.566 -6.227 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.256 0.140 -4.805 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.826 3.054 -3.965 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.324 1.783 -2.825 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.388 3.292 -2.944 1.00 0.00 H new ATOM 415 N HIS A 31 -9.399 1.395 -5.863 1.00 0.00 N ATOM 416 CA HIS A 31 -8.576 0.894 -6.959 1.00 0.00 C ATOM 417 C HIS A 31 -7.716 -0.279 -6.499 1.00 0.00 C ATOM 418 O HIS A 31 -7.628 -1.300 -7.180 1.00 0.00 O ATOM 419 CB HIS A 31 -7.687 2.009 -7.509 1.00 0.00 C ATOM 420 CG HIS A 31 -6.485 1.508 -8.248 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.447 1.374 -9.620 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.273 1.107 -7.799 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.264 0.912 -9.982 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.532 0.742 -8.896 1.00 0.00 N ATOM 0 H HIS A 31 -9.413 2.411 -5.777 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.240 0.547 -7.750 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.277 2.637 -8.176 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.358 2.641 -6.684 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.213 1.597 -10.256 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.949 1.079 -6.769 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.949 0.708 -10.995 1.00 0.00 H new ATOM 432 N GLN A 32 -7.083 -0.124 -5.340 1.00 0.00 N ATOM 433 CA GLN A 32 -6.228 -1.170 -4.792 1.00 0.00 C ATOM 434 C GLN A 32 -6.896 -2.536 -4.909 1.00 0.00 C ATOM 435 O GLN A 32 -6.247 -3.528 -5.241 1.00 0.00 O ATOM 436 CB GLN A 32 -5.901 -0.874 -3.327 1.00 0.00 C ATOM 437 CG GLN A 32 -5.111 0.410 -3.128 1.00 0.00 C ATOM 438 CD GLN A 32 -4.497 0.508 -1.745 1.00 0.00 C ATOM 439 OE1 GLN A 32 -5.111 1.033 -0.816 1.00 0.00 O ATOM 440 NE2 GLN A 32 -3.277 0.002 -1.601 1.00 0.00 N ATOM 0 H GLN A 32 -7.146 0.715 -4.763 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.303 -1.187 -5.368 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.831 -0.810 -2.761 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.333 -1.708 -2.914 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.321 0.466 -3.877 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.767 1.265 -3.292 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.804 -0.424 -2.398 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.813 0.040 -0.693 1.00 0.00 H new ATOM 449 N ARG A 33 -8.196 -2.580 -4.636 1.00 0.00 N ATOM 450 CA ARG A 33 -8.951 -3.825 -4.710 1.00 0.00 C ATOM 451 C ARG A 33 -9.102 -4.284 -6.157 1.00 0.00 C ATOM 452 O ARG A 33 -8.909 -5.459 -6.469 1.00 0.00 O ATOM 453 CB ARG A 33 -10.330 -3.648 -4.073 1.00 0.00 C ATOM 454 CG ARG A 33 -10.278 -3.227 -2.613 1.00 0.00 C ATOM 455 CD ARG A 33 -11.673 -3.066 -2.030 1.00 0.00 C ATOM 456 NE ARG A 33 -11.649 -2.969 -0.573 1.00 0.00 N ATOM 457 CZ ARG A 33 -11.299 -3.972 0.225 1.00 0.00 C ATOM 458 NH1 ARG A 33 -10.946 -5.141 -0.290 1.00 0.00 N ATOM 459 NH2 ARG A 33 -11.302 -3.805 1.542 1.00 0.00 N ATOM 0 H ARG A 33 -8.748 -1.768 -4.362 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.400 -4.588 -4.161 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.888 -2.902 -4.638 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.880 -4.585 -4.153 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.726 -3.971 -2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.734 -2.287 -2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.139 -2.172 -2.445 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.290 -3.914 -2.327 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.916 -2.083 -0.144 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.943 -5.273 -1.301 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.678 -5.909 0.325 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.573 -2.907 1.942 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.033 -4.575 2.154 1.00 0.00 H new ATOM 473 N SER A 34 -9.448 -3.349 -7.036 1.00 0.00 N ATOM 474 CA SER A 34 -9.630 -3.658 -8.449 1.00 0.00 C ATOM 475 C SER A 34 -8.606 -4.690 -8.915 1.00 0.00 C ATOM 476 O SER A 34 -8.938 -5.625 -9.645 1.00 0.00 O ATOM 477 CB SER A 34 -9.509 -2.387 -9.291 1.00 0.00 C ATOM 478 OG SER A 34 -10.501 -1.441 -8.931 1.00 0.00 O ATOM 0 H SER A 34 -9.608 -2.371 -6.794 1.00 0.00 H new ATOM 0 HA SER A 34 -10.628 -4.077 -8.578 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.519 -1.950 -9.156 1.00 0.00 H new ATOM 0 HB3 SER A 34 -9.606 -2.636 -10.348 1.00 0.00 H new ATOM 0 HG SER A 34 -10.401 -0.637 -9.482 1.00 0.00 H new ATOM 484 N HIS A 35 -7.360 -4.512 -8.489 1.00 0.00 N ATOM 485 CA HIS A 35 -6.287 -5.427 -8.861 1.00 0.00 C ATOM 486 C HIS A 35 -6.806 -6.857 -8.972 1.00 0.00 C ATOM 487 O HIS A 35 -6.718 -7.481 -10.030 1.00 0.00 O ATOM 488 CB HIS A 35 -5.154 -5.361 -7.836 1.00 0.00 C ATOM 489 CG HIS A 35 -4.253 -4.178 -8.014 1.00 0.00 C ATOM 490 ND1 HIS A 35 -3.113 -4.210 -8.790 1.00 0.00 N ATOM 491 CD2 HIS A 35 -4.329 -2.924 -7.512 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.527 -3.027 -8.756 1.00 0.00 C ATOM 493 NE2 HIS A 35 -3.246 -2.228 -7.988 1.00 0.00 N ATOM 0 H HIS A 35 -7.068 -3.743 -7.886 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.904 -5.122 -9.835 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.583 -5.333 -6.834 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.560 -6.273 -7.904 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.775 -5.021 -9.309 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.099 -2.542 -6.858 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.615 -2.758 -9.269 1.00 0.00 H new ATOM 501 N THR A 36 -7.348 -7.372 -7.873 1.00 0.00 N ATOM 502 CA THR A 36 -7.879 -8.729 -7.846 1.00 0.00 C ATOM 503 C THR A 36 -8.947 -8.922 -8.916 1.00 0.00 C ATOM 504 O THR A 36 -9.674 -7.989 -9.258 1.00 0.00 O ATOM 505 CB THR A 36 -8.480 -9.070 -6.469 1.00 0.00 C ATOM 506 OG1 THR A 36 -9.474 -8.102 -6.115 1.00 0.00 O ATOM 507 CG2 THR A 36 -7.398 -9.107 -5.401 1.00 0.00 C ATOM 0 H THR A 36 -7.431 -6.869 -6.989 1.00 0.00 H new ATOM 0 HA THR A 36 -7.043 -9.400 -8.045 1.00 0.00 H new ATOM 0 HB THR A 36 -8.940 -10.056 -6.532 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.085 -7.203 -6.157 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.846 -9.350 -4.437 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.658 -9.865 -5.658 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.913 -8.133 -5.341 1.00 0.00 H new ATOM 515 N GLY A 37 -9.038 -10.140 -9.442 1.00 0.00 N ATOM 516 CA GLY A 37 -10.022 -10.433 -10.468 1.00 0.00 C ATOM 517 C GLY A 37 -9.604 -11.585 -11.361 1.00 0.00 C ATOM 518 O GLY A 37 -10.415 -12.448 -11.694 1.00 0.00 O ATOM 0 H GLY A 37 -8.448 -10.929 -9.176 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.975 -10.671 -9.996 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.182 -9.544 -11.078 1.00 0.00 H new ATOM 522 N VAL A 38 -8.333 -11.598 -11.751 1.00 0.00 N ATOM 523 CA VAL A 38 -7.808 -12.652 -12.611 1.00 0.00 C ATOM 524 C VAL A 38 -6.776 -13.499 -11.874 1.00 0.00 C ATOM 525 O VAL A 38 -5.732 -13.844 -12.427 1.00 0.00 O ATOM 526 CB VAL A 38 -7.164 -12.069 -13.883 1.00 0.00 C ATOM 527 CG1 VAL A 38 -8.200 -11.328 -14.714 1.00 0.00 C ATOM 528 CG2 VAL A 38 -6.004 -11.154 -13.522 1.00 0.00 C ATOM 0 H VAL A 38 -7.648 -10.891 -11.485 1.00 0.00 H new ATOM 0 HA VAL A 38 -8.653 -13.280 -12.895 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.774 -12.892 -14.482 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.727 -10.923 -15.609 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -8.994 -12.016 -15.003 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -8.623 -10.513 -14.126 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.561 -10.751 -14.433 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.367 -10.334 -12.902 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.252 -11.720 -12.972 1.00 0.00 H new ATOM 538 N LYS A 39 -7.076 -13.831 -10.623 1.00 0.00 N ATOM 539 CA LYS A 39 -6.176 -14.640 -9.809 1.00 0.00 C ATOM 540 C LYS A 39 -6.952 -15.420 -8.752 1.00 0.00 C ATOM 541 O LYS A 39 -7.899 -14.918 -8.146 1.00 0.00 O ATOM 542 CB LYS A 39 -5.128 -13.752 -9.136 1.00 0.00 C ATOM 543 CG LYS A 39 -3.810 -14.460 -8.873 1.00 0.00 C ATOM 544 CD LYS A 39 -2.716 -13.478 -8.489 1.00 0.00 C ATOM 545 CE LYS A 39 -1.965 -12.974 -9.712 1.00 0.00 C ATOM 546 NZ LYS A 39 -0.583 -12.535 -9.374 1.00 0.00 N ATOM 0 H LYS A 39 -7.936 -13.552 -10.150 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.674 -15.352 -10.464 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.944 -12.881 -9.765 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.528 -13.384 -8.191 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.941 -15.190 -8.074 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.509 -15.012 -9.763 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.154 -12.634 -7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.017 -13.959 -7.805 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.922 -13.764 -10.462 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.512 -12.142 -10.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.105 -12.199 -10.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.624 -11.764 -8.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.053 -13.335 -8.974 1.00 0.00 H new ATOM 560 N PRO A 40 -6.542 -16.676 -8.524 1.00 0.00 N ATOM 561 CA PRO A 40 -7.184 -17.551 -7.538 1.00 0.00 C ATOM 562 C PRO A 40 -6.921 -17.100 -6.105 1.00 0.00 C ATOM 563 O PRO A 40 -5.782 -17.114 -5.639 1.00 0.00 O ATOM 564 CB PRO A 40 -6.535 -18.913 -7.797 1.00 0.00 C ATOM 565 CG PRO A 40 -5.214 -18.594 -8.406 1.00 0.00 C ATOM 566 CD PRO A 40 -5.420 -17.340 -9.209 1.00 0.00 C ATOM 0 HA PRO A 40 -8.269 -17.554 -7.641 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.418 -19.478 -6.872 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.143 -19.520 -8.467 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.456 -18.445 -7.637 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.869 -19.411 -9.040 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.527 -16.715 -9.215 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -5.660 -17.563 -10.249 1.00 0.00 H new ATOM 574 N SER A 41 -7.982 -16.701 -5.411 1.00 0.00 N ATOM 575 CA SER A 41 -7.865 -16.243 -4.032 1.00 0.00 C ATOM 576 C SER A 41 -6.962 -17.171 -3.225 1.00 0.00 C ATOM 577 O SER A 41 -6.871 -18.366 -3.506 1.00 0.00 O ATOM 578 CB SER A 41 -9.247 -16.164 -3.379 1.00 0.00 C ATOM 579 OG SER A 41 -9.168 -15.590 -2.086 1.00 0.00 O ATOM 0 H SER A 41 -8.932 -16.686 -5.781 1.00 0.00 H new ATOM 0 HA SER A 41 -7.418 -15.249 -4.043 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.914 -15.570 -4.004 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.678 -17.163 -3.311 1.00 0.00 H new ATOM 0 HG SER A 41 -10.064 -15.549 -1.691 1.00 0.00 H new ATOM 585 N GLY A 42 -6.295 -16.612 -2.220 1.00 0.00 N ATOM 586 CA GLY A 42 -5.407 -17.403 -1.388 1.00 0.00 C ATOM 587 C GLY A 42 -5.963 -17.626 0.004 1.00 0.00 C ATOM 588 O GLY A 42 -5.582 -16.955 0.963 1.00 0.00 O ATOM 0 H GLY A 42 -6.354 -15.626 -1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.231 -18.367 -1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.441 -16.903 -1.314 1.00 0.00 H new ATOM 592 N PRO A 43 -6.888 -18.589 0.128 1.00 0.00 N ATOM 593 CA PRO A 43 -7.519 -18.921 1.409 1.00 0.00 C ATOM 594 C PRO A 43 -6.549 -19.592 2.376 1.00 0.00 C ATOM 595 O PRO A 43 -5.638 -20.307 1.960 1.00 0.00 O ATOM 596 CB PRO A 43 -8.636 -19.890 1.015 1.00 0.00 C ATOM 597 CG PRO A 43 -8.176 -20.498 -0.265 1.00 0.00 C ATOM 598 CD PRO A 43 -7.390 -19.429 -0.972 1.00 0.00 C ATOM 0 HA PRO A 43 -7.872 -18.032 1.931 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.790 -20.650 1.781 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.585 -19.369 0.887 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.560 -21.378 -0.080 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.023 -20.824 -0.869 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.575 -19.852 -1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.015 -18.859 -1.659 1.00 0.00 H new ATOM 606 N SER A 44 -6.752 -19.357 3.669 1.00 0.00 N ATOM 607 CA SER A 44 -5.893 -19.936 4.695 1.00 0.00 C ATOM 608 C SER A 44 -6.023 -21.456 4.718 1.00 0.00 C ATOM 609 O SER A 44 -6.908 -22.004 5.374 1.00 0.00 O ATOM 610 CB SER A 44 -6.245 -19.362 6.068 1.00 0.00 C ATOM 611 OG SER A 44 -5.698 -18.065 6.234 1.00 0.00 O ATOM 0 H SER A 44 -7.504 -18.770 4.030 1.00 0.00 H new ATOM 0 HA SER A 44 -4.861 -19.681 4.456 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.328 -19.320 6.181 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.868 -20.022 6.849 1.00 0.00 H new ATOM 0 HG SER A 44 -5.939 -17.719 7.119 1.00 0.00 H new ATOM 617 N SER A 45 -5.134 -22.131 3.995 1.00 0.00 N ATOM 618 CA SER A 45 -5.151 -23.587 3.929 1.00 0.00 C ATOM 619 C SER A 45 -3.883 -24.116 3.266 1.00 0.00 C ATOM 620 O SER A 45 -3.415 -23.567 2.269 1.00 0.00 O ATOM 621 CB SER A 45 -6.382 -24.070 3.158 1.00 0.00 C ATOM 622 OG SER A 45 -6.312 -23.688 1.795 1.00 0.00 O ATOM 0 H SER A 45 -4.394 -21.692 3.447 1.00 0.00 H new ATOM 0 HA SER A 45 -5.195 -23.971 4.948 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.459 -25.155 3.231 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.283 -23.656 3.609 1.00 0.00 H new ATOM 0 HG SER A 45 -7.109 -24.010 1.324 1.00 0.00 H new ATOM 628 N GLY A 46 -3.331 -25.187 3.828 1.00 0.00 N ATOM 629 CA GLY A 46 -2.121 -25.772 3.280 1.00 0.00 C ATOM 630 C GLY A 46 -1.045 -24.738 3.016 1.00 0.00 C ATOM 631 O GLY A 46 -1.204 -23.590 3.427 1.00 0.00 O ATOM 0 H GLY A 46 -3.700 -25.660 4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.738 -26.522 3.972 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.360 -26.289 2.350 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.889 -0.251 -8.393 1.00 0.00 ZN