USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 38 GLN : amide:sc= -0.0737 X(o=-0.074,f=-0.074) USER MOD Set 1.2: A 39 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+ 142:sc= -0.261 (180deg=-1.48) USER MOD Single : A 13 TYR OH : 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= -0.0105 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -4.24! C(o=-4.2!,f=-6.1!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 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 -7.183 -12.703 0.334 1.00 0.00 N ATOM 2 CA GLY A 1 -7.032 -14.101 -0.026 1.00 0.00 C ATOM 3 C GLY A 1 -8.307 -14.694 -0.593 1.00 0.00 C ATOM 4 O GLY A 1 -9.377 -14.567 0.002 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.285 -12.344 0.716 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.445 -12.154 -0.509 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.928 -12.608 1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.231 -14.200 -0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.730 -14.669 0.854 1.00 0.00 H new ATOM 8 N SER A 2 -8.193 -15.344 -1.746 1.00 0.00 N ATOM 9 CA SER A 2 -9.346 -15.955 -2.397 1.00 0.00 C ATOM 10 C SER A 2 -9.031 -17.383 -2.831 1.00 0.00 C ATOM 11 O SER A 2 -7.886 -17.712 -3.140 1.00 0.00 O ATOM 12 CB SER A 2 -9.775 -15.124 -3.607 1.00 0.00 C ATOM 13 OG SER A 2 -10.804 -15.774 -4.333 1.00 0.00 O ATOM 0 H SER A 2 -7.314 -15.461 -2.249 1.00 0.00 H new ATOM 0 HA SER A 2 -10.165 -15.985 -1.678 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.122 -14.145 -3.275 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.917 -14.954 -4.258 1.00 0.00 H new ATOM 0 HG SER A 2 -11.062 -15.222 -5.100 1.00 0.00 H new ATOM 19 N SER A 3 -10.057 -18.229 -2.853 1.00 0.00 N ATOM 20 CA SER A 3 -9.891 -19.623 -3.246 1.00 0.00 C ATOM 21 C SER A 3 -9.475 -19.729 -4.710 1.00 0.00 C ATOM 22 O SER A 3 -10.161 -19.227 -5.600 1.00 0.00 O ATOM 23 CB SER A 3 -11.189 -20.398 -3.016 1.00 0.00 C ATOM 24 OG SER A 3 -11.625 -20.275 -1.673 1.00 0.00 O ATOM 0 H SER A 3 -11.012 -17.973 -2.603 1.00 0.00 H new ATOM 0 HA SER A 3 -9.103 -20.057 -2.630 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.962 -20.026 -3.688 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.036 -21.450 -3.257 1.00 0.00 H new ATOM 0 HG SER A 3 -12.457 -20.778 -1.552 1.00 0.00 H new ATOM 30 N GLY A 4 -8.345 -20.387 -4.952 1.00 0.00 N ATOM 31 CA GLY A 4 -7.856 -20.547 -6.309 1.00 0.00 C ATOM 32 C GLY A 4 -6.619 -19.714 -6.582 1.00 0.00 C ATOM 33 O GLY A 4 -5.498 -20.153 -6.328 1.00 0.00 O ATOM 0 H GLY A 4 -7.760 -20.812 -4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.629 -21.598 -6.489 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.642 -20.266 -7.010 1.00 0.00 H new ATOM 37 N SER A 5 -6.823 -18.508 -7.103 1.00 0.00 N ATOM 38 CA SER A 5 -5.715 -17.613 -7.416 1.00 0.00 C ATOM 39 C SER A 5 -6.178 -16.160 -7.432 1.00 0.00 C ATOM 40 O SER A 5 -7.295 -15.857 -7.851 1.00 0.00 O ATOM 41 CB SER A 5 -5.102 -17.980 -8.769 1.00 0.00 C ATOM 42 OG SER A 5 -3.772 -17.501 -8.873 1.00 0.00 O ATOM 0 H SER A 5 -7.745 -18.128 -7.317 1.00 0.00 H new ATOM 0 HA SER A 5 -4.958 -17.726 -6.640 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.113 -19.063 -8.895 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.707 -17.559 -9.572 1.00 0.00 H new ATOM 0 HG SER A 5 -3.402 -17.750 -9.746 1.00 0.00 H new ATOM 48 N SER A 6 -5.310 -15.264 -6.972 1.00 0.00 N ATOM 49 CA SER A 6 -5.631 -13.842 -6.929 1.00 0.00 C ATOM 50 C SER A 6 -5.955 -13.316 -8.324 1.00 0.00 C ATOM 51 O SER A 6 -5.701 -13.983 -9.326 1.00 0.00 O ATOM 52 CB SER A 6 -4.464 -13.053 -6.333 1.00 0.00 C ATOM 53 OG SER A 6 -4.410 -13.207 -4.925 1.00 0.00 O ATOM 0 H SER A 6 -4.380 -15.497 -6.624 1.00 0.00 H new ATOM 0 HA SER A 6 -6.510 -13.712 -6.297 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.528 -13.393 -6.775 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.570 -11.997 -6.583 1.00 0.00 H new ATOM 0 HG SER A 6 -3.655 -12.694 -4.569 1.00 0.00 H new ATOM 59 N GLY A 7 -6.519 -12.113 -8.380 1.00 0.00 N ATOM 60 CA GLY A 7 -6.870 -11.517 -9.656 1.00 0.00 C ATOM 61 C GLY A 7 -8.333 -11.128 -9.731 1.00 0.00 C ATOM 62 O GLY A 7 -8.664 -9.978 -10.024 1.00 0.00 O ATOM 0 H GLY A 7 -6.739 -11.541 -7.565 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.253 -10.634 -9.823 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.643 -12.220 -10.457 1.00 0.00 H new ATOM 66 N THR A 8 -9.214 -12.088 -9.468 1.00 0.00 N ATOM 67 CA THR A 8 -10.650 -11.841 -9.510 1.00 0.00 C ATOM 68 C THR A 8 -11.113 -11.079 -8.274 1.00 0.00 C ATOM 69 O THR A 8 -11.450 -11.678 -7.254 1.00 0.00 O ATOM 70 CB THR A 8 -11.443 -13.157 -9.616 1.00 0.00 C ATOM 71 OG1 THR A 8 -10.922 -13.959 -10.681 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.919 -12.880 -9.858 1.00 0.00 C ATOM 0 H THR A 8 -8.958 -13.045 -9.223 1.00 0.00 H new ATOM 0 HA THR A 8 -10.842 -11.238 -10.397 1.00 0.00 H new ATOM 0 HB THR A 8 -11.340 -13.695 -8.674 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.431 -14.795 -10.740 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.459 -13.824 -9.929 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.320 -12.294 -9.031 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.037 -12.323 -10.788 1.00 0.00 H new ATOM 80 N GLY A 9 -11.127 -9.753 -8.372 1.00 0.00 N ATOM 81 CA GLY A 9 -11.552 -8.931 -7.254 1.00 0.00 C ATOM 82 C GLY A 9 -10.383 -8.335 -6.496 1.00 0.00 C ATOM 83 O GLY A 9 -9.784 -8.995 -5.648 1.00 0.00 O ATOM 0 H GLY A 9 -10.852 -9.234 -9.206 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.191 -8.128 -7.620 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.154 -9.532 -6.573 1.00 0.00 H new ATOM 87 N GLU A 10 -10.056 -7.084 -6.803 1.00 0.00 N ATOM 88 CA GLU A 10 -8.948 -6.401 -6.146 1.00 0.00 C ATOM 89 C GLU A 10 -9.265 -4.922 -5.942 1.00 0.00 C ATOM 90 O GLU A 10 -10.064 -4.339 -6.675 1.00 0.00 O ATOM 91 CB GLU A 10 -7.667 -6.550 -6.968 1.00 0.00 C ATOM 92 CG GLU A 10 -6.401 -6.245 -6.185 1.00 0.00 C ATOM 93 CD GLU A 10 -5.153 -6.777 -6.862 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.115 -6.786 -8.111 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.215 -7.183 -6.145 1.00 0.00 O ATOM 0 H GLU A 10 -10.542 -6.523 -7.502 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.799 -6.862 -5.169 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.609 -7.568 -7.353 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.720 -5.885 -7.830 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.309 -5.166 -6.057 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.482 -6.678 -5.188 1.00 0.00 H new ATOM 102 N LYS A 11 -8.633 -4.320 -4.940 1.00 0.00 N ATOM 103 CA LYS A 11 -8.845 -2.910 -4.638 1.00 0.00 C ATOM 104 C LYS A 11 -9.035 -2.102 -5.917 1.00 0.00 C ATOM 105 O LYS A 11 -8.492 -2.429 -6.973 1.00 0.00 O ATOM 106 CB LYS A 11 -7.662 -2.354 -3.842 1.00 0.00 C ATOM 107 CG LYS A 11 -7.611 -2.844 -2.405 1.00 0.00 C ATOM 108 CD LYS A 11 -8.845 -2.418 -1.626 1.00 0.00 C ATOM 109 CE LYS A 11 -8.601 -2.468 -0.126 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.544 -1.509 0.297 1.00 0.00 N ATOM 0 H LYS A 11 -7.969 -4.788 -4.323 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.751 -2.825 -4.038 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.735 -2.630 -4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.713 -1.265 -3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.529 -3.931 -2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.718 -2.452 -1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.129 -1.406 -1.916 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.681 -3.069 -1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.528 -2.242 0.400 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.310 -3.479 0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.804 -1.087 1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.638 -2.011 0.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.450 -0.758 -0.417 1.00 0.00 H new ATOM 124 N PRO A 12 -9.822 -1.020 -5.824 1.00 0.00 N ATOM 125 CA PRO A 12 -10.099 -0.142 -6.965 1.00 0.00 C ATOM 126 C PRO A 12 -8.875 0.664 -7.387 1.00 0.00 C ATOM 127 O PRO A 12 -8.870 1.295 -8.444 1.00 0.00 O ATOM 128 CB PRO A 12 -11.196 0.788 -6.438 1.00 0.00 C ATOM 129 CG PRO A 12 -11.006 0.799 -4.961 1.00 0.00 C ATOM 130 CD PRO A 12 -10.501 -0.570 -4.597 1.00 0.00 C ATOM 0 HA PRO A 12 -10.388 -0.705 -7.852 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.101 1.790 -6.857 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.187 0.423 -6.707 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.293 1.569 -4.665 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.943 1.018 -4.449 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.817 -0.534 -3.749 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.316 -1.239 -4.320 1.00 0.00 H new ATOM 138 N TYR A 13 -7.840 0.638 -6.555 1.00 0.00 N ATOM 139 CA TYR A 13 -6.611 1.369 -6.842 1.00 0.00 C ATOM 140 C TYR A 13 -5.396 0.628 -6.290 1.00 0.00 C ATOM 141 O TYR A 13 -5.396 0.182 -5.142 1.00 0.00 O ATOM 142 CB TYR A 13 -6.678 2.776 -6.246 1.00 0.00 C ATOM 143 CG TYR A 13 -7.988 3.484 -6.512 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.366 3.826 -7.804 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.847 3.810 -5.470 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.561 4.473 -8.051 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.045 4.456 -5.707 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.397 4.786 -6.999 1.00 0.00 C ATOM 149 OH TYR A 13 -11.589 5.430 -7.241 1.00 0.00 O ATOM 0 H TYR A 13 -7.827 0.119 -5.677 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.508 1.445 -7.924 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.520 2.713 -5.169 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.862 3.373 -6.653 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.714 3.582 -8.630 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.574 3.554 -4.457 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.839 4.732 -9.062 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.702 4.701 -4.886 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.060 5.576 -6.394 1.00 0.00 H new ATOM 159 N ILE A 14 -4.363 0.502 -7.116 1.00 0.00 N ATOM 160 CA ILE A 14 -3.141 -0.182 -6.711 1.00 0.00 C ATOM 161 C ILE A 14 -1.908 0.517 -7.273 1.00 0.00 C ATOM 162 O ILE A 14 -1.763 0.665 -8.487 1.00 0.00 O ATOM 163 CB ILE A 14 -3.140 -1.651 -7.173 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.224 -2.441 -6.437 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.772 -2.277 -6.941 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.566 -2.419 -7.136 1.00 0.00 C ATOM 0 H ILE A 14 -4.348 0.864 -8.069 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.108 -0.152 -5.622 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.357 -1.681 -8.241 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.897 -3.475 -6.327 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.340 -2.035 -5.432 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.786 -3.315 -7.272 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.019 -1.726 -7.505 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.529 -2.238 -5.879 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.286 -2.999 -6.559 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.914 -1.390 -7.222 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.465 -2.853 -8.131 1.00 0.00 H new ATOM 178 N CYS A 15 -1.020 0.945 -6.382 1.00 0.00 N ATOM 179 CA CYS A 15 0.203 1.627 -6.788 1.00 0.00 C ATOM 180 C CYS A 15 1.050 0.735 -7.691 1.00 0.00 C ATOM 181 O CYS A 15 0.891 -0.485 -7.701 1.00 0.00 O ATOM 182 CB CYS A 15 1.013 2.041 -5.557 1.00 0.00 C ATOM 183 SG CYS A 15 2.741 2.488 -5.920 1.00 0.00 S ATOM 0 H CYS A 15 -1.125 0.832 -5.374 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.077 2.519 -7.348 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.522 2.890 -5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.004 1.222 -4.837 1.00 0.00 H new ATOM 188 N ALA A 16 1.951 1.354 -8.447 1.00 0.00 N ATOM 189 CA ALA A 16 2.824 0.617 -9.352 1.00 0.00 C ATOM 190 C ALA A 16 4.276 0.687 -8.892 1.00 0.00 C ATOM 191 O ALA A 16 5.052 -0.242 -9.112 1.00 0.00 O ATOM 192 CB ALA A 16 2.691 1.155 -10.769 1.00 0.00 C ATOM 0 H ALA A 16 2.095 2.364 -8.451 1.00 0.00 H new ATOM 0 HA ALA A 16 2.517 -0.429 -9.342 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.349 0.595 -11.434 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.659 1.047 -11.104 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.970 2.209 -10.786 1.00 0.00 H new ATOM 198 N GLU A 17 4.637 1.796 -8.253 1.00 0.00 N ATOM 199 CA GLU A 17 5.997 1.986 -7.763 1.00 0.00 C ATOM 200 C GLU A 17 6.440 0.800 -6.911 1.00 0.00 C ATOM 201 O GLU A 17 7.576 0.337 -7.014 1.00 0.00 O ATOM 202 CB GLU A 17 6.093 3.278 -6.948 1.00 0.00 C ATOM 203 CG GLU A 17 6.374 4.510 -7.792 1.00 0.00 C ATOM 204 CD GLU A 17 7.836 4.635 -8.174 1.00 0.00 C ATOM 205 OE1 GLU A 17 8.686 4.052 -7.469 1.00 0.00 O ATOM 206 OE2 GLU A 17 8.130 5.315 -9.179 1.00 0.00 O ATOM 0 H GLU A 17 4.007 2.575 -8.063 1.00 0.00 H new ATOM 0 HA GLU A 17 6.660 2.058 -8.625 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.160 3.425 -6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.882 3.170 -6.203 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.768 4.472 -8.697 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.069 5.400 -7.242 1.00 0.00 H new ATOM 213 N CYS A 18 5.535 0.314 -6.068 1.00 0.00 N ATOM 214 CA CYS A 18 5.830 -0.817 -5.197 1.00 0.00 C ATOM 215 C CYS A 18 4.792 -1.922 -5.370 1.00 0.00 C ATOM 216 O CYS A 18 5.134 -3.100 -5.464 1.00 0.00 O ATOM 217 CB CYS A 18 5.871 -0.364 -3.736 1.00 0.00 C ATOM 218 SG CYS A 18 4.322 0.393 -3.148 1.00 0.00 S ATOM 0 H CYS A 18 4.590 0.686 -5.970 1.00 0.00 H new ATOM 0 HA CYS A 18 6.806 -1.214 -5.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.105 -1.223 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.683 0.352 -3.612 1.00 0.00 H new ATOM 223 N GLY A 19 3.522 -1.533 -5.410 1.00 0.00 N ATOM 224 CA GLY A 19 2.453 -2.502 -5.571 1.00 0.00 C ATOM 225 C GLY A 19 1.551 -2.578 -4.356 1.00 0.00 C ATOM 226 O GLY A 19 1.250 -3.666 -3.864 1.00 0.00 O ATOM 0 H GLY A 19 3.214 -0.564 -5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.858 -2.240 -6.446 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.884 -3.485 -5.762 1.00 0.00 H new ATOM 230 N LYS A 20 1.120 -1.420 -3.867 1.00 0.00 N ATOM 231 CA LYS A 20 0.247 -1.359 -2.701 1.00 0.00 C ATOM 232 C LYS A 20 -1.212 -1.215 -3.120 1.00 0.00 C ATOM 233 O LYS A 20 -1.514 -1.040 -4.300 1.00 0.00 O ATOM 234 CB LYS A 20 0.648 -0.189 -1.799 1.00 0.00 C ATOM 235 CG LYS A 20 1.775 -0.521 -0.836 1.00 0.00 C ATOM 236 CD LYS A 20 2.239 0.710 -0.076 1.00 0.00 C ATOM 237 CE LYS A 20 3.076 0.333 1.137 1.00 0.00 C ATOM 238 NZ LYS A 20 4.467 -0.040 0.756 1.00 0.00 N ATOM 0 H LYS A 20 1.361 -0.511 -4.261 1.00 0.00 H new ATOM 0 HA LYS A 20 0.357 -2.291 -2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.950 0.652 -2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.223 0.134 -1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.440 -1.281 -0.130 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.613 -0.946 -1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.823 1.349 -0.738 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.373 1.289 0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.102 1.170 1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.606 -0.501 1.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.006 -0.290 1.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.443 -0.855 0.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.925 0.764 0.282 1.00 0.00 H new ATOM 252 N ALA A 21 -2.113 -1.289 -2.146 1.00 0.00 N ATOM 253 CA ALA A 21 -3.540 -1.163 -2.414 1.00 0.00 C ATOM 254 C ALA A 21 -4.167 -0.075 -1.549 1.00 0.00 C ATOM 255 O ALA A 21 -3.694 0.206 -0.448 1.00 0.00 O ATOM 256 CB ALA A 21 -4.240 -2.494 -2.182 1.00 0.00 C ATOM 0 H ALA A 21 -1.880 -1.436 -1.164 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.665 -0.877 -3.458 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.305 -2.385 -2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.818 -3.248 -2.847 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.099 -2.804 -1.147 1.00 0.00 H new ATOM 262 N PHE A 22 -5.235 0.535 -2.054 1.00 0.00 N ATOM 263 CA PHE A 22 -5.926 1.593 -1.328 1.00 0.00 C ATOM 264 C PHE A 22 -7.414 1.603 -1.667 1.00 0.00 C ATOM 265 O PHE A 22 -7.858 0.917 -2.587 1.00 0.00 O ATOM 266 CB PHE A 22 -5.307 2.954 -1.657 1.00 0.00 C ATOM 267 CG PHE A 22 -3.908 3.117 -1.137 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.680 3.636 0.128 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.819 2.753 -1.913 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.393 3.787 0.609 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.530 2.901 -1.437 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.317 3.420 -0.175 1.00 0.00 C ATOM 0 H PHE A 22 -5.640 0.314 -2.964 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.816 1.400 -0.261 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.302 3.090 -2.738 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.935 3.741 -1.239 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.518 3.926 0.745 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.980 2.349 -2.902 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.229 4.192 1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.690 2.611 -2.051 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.310 3.539 0.198 1.00 0.00 H new ATOM 282 N THR A 23 -8.180 2.388 -0.915 1.00 0.00 N ATOM 283 CA THR A 23 -9.618 2.487 -1.133 1.00 0.00 C ATOM 284 C THR A 23 -10.005 3.876 -1.627 1.00 0.00 C ATOM 285 O THR A 23 -10.793 4.015 -2.563 1.00 0.00 O ATOM 286 CB THR A 23 -10.404 2.175 0.154 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.906 2.969 1.237 1.00 0.00 O ATOM 288 CG2 THR A 23 -10.297 0.700 0.510 1.00 0.00 C ATOM 0 H THR A 23 -7.828 2.964 -0.150 1.00 0.00 H new ATOM 0 HA THR A 23 -9.874 1.750 -1.894 1.00 0.00 H new ATOM 0 HB THR A 23 -11.453 2.415 -0.020 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.412 2.766 2.051 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.860 0.504 1.422 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.704 0.099 -0.303 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.250 0.438 0.666 1.00 0.00 H new ATOM 296 N ILE A 24 -9.445 4.901 -0.994 1.00 0.00 N ATOM 297 CA ILE A 24 -9.730 6.280 -1.372 1.00 0.00 C ATOM 298 C ILE A 24 -8.715 6.793 -2.387 1.00 0.00 C ATOM 299 O ILE A 24 -7.515 6.830 -2.116 1.00 0.00 O ATOM 300 CB ILE A 24 -9.729 7.211 -0.145 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.427 6.535 1.037 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.406 8.531 -0.482 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.142 7.198 2.366 1.00 0.00 C ATOM 0 H ILE A 24 -8.791 4.803 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.723 6.286 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.696 7.416 0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.503 6.537 0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.114 5.492 1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.398 9.178 0.395 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.870 9.017 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.436 8.345 -0.785 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.669 6.666 3.158 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.070 7.173 2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -10.481 8.233 2.336 1.00 0.00 H new ATOM 315 N ARG A 25 -9.205 7.191 -3.557 1.00 0.00 N ATOM 316 CA ARG A 25 -8.341 7.703 -4.613 1.00 0.00 C ATOM 317 C ARG A 25 -7.255 8.606 -4.036 1.00 0.00 C ATOM 318 O ARG A 25 -6.098 8.548 -4.455 1.00 0.00 O ATOM 319 CB ARG A 25 -9.165 8.474 -5.646 1.00 0.00 C ATOM 320 CG ARG A 25 -8.332 9.059 -6.775 1.00 0.00 C ATOM 321 CD ARG A 25 -7.928 7.991 -7.780 1.00 0.00 C ATOM 322 NE ARG A 25 -9.023 7.650 -8.685 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.505 8.482 -9.601 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.993 9.698 -9.734 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.503 8.098 -10.388 1.00 0.00 N ATOM 0 H ARG A 25 -10.196 7.168 -3.797 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.862 6.854 -5.101 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.918 7.808 -6.068 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.699 9.281 -5.144 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.900 9.840 -7.281 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.439 9.530 -6.364 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.075 8.343 -8.360 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.605 7.096 -7.248 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.440 6.722 -8.609 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.226 9.997 -9.132 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.366 10.334 -10.439 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.900 7.164 -10.289 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.873 8.737 -11.091 1.00 0.00 H new ATOM 339 N SER A 26 -7.635 9.440 -3.073 1.00 0.00 N ATOM 340 CA SER A 26 -6.695 10.359 -2.442 1.00 0.00 C ATOM 341 C SER A 26 -5.672 9.598 -1.603 1.00 0.00 C ATOM 342 O SER A 26 -4.466 9.785 -1.755 1.00 0.00 O ATOM 343 CB SER A 26 -7.443 11.365 -1.566 1.00 0.00 C ATOM 344 OG SER A 26 -6.685 12.550 -1.390 1.00 0.00 O ATOM 0 H SER A 26 -8.588 9.498 -2.713 1.00 0.00 H new ATOM 0 HA SER A 26 -6.166 10.896 -3.229 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.402 11.608 -2.023 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.657 10.918 -0.595 1.00 0.00 H new ATOM 0 HG SER A 26 -7.185 13.178 -0.828 1.00 0.00 H new ATOM 350 N ASN A 27 -6.165 8.739 -0.717 1.00 0.00 N ATOM 351 CA ASN A 27 -5.296 7.950 0.148 1.00 0.00 C ATOM 352 C ASN A 27 -4.113 7.390 -0.636 1.00 0.00 C ATOM 353 O ASN A 27 -3.007 7.263 -0.107 1.00 0.00 O ATOM 354 CB ASN A 27 -6.083 6.806 0.791 1.00 0.00 C ATOM 355 CG ASN A 27 -6.713 7.208 2.111 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.499 8.153 2.174 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.368 6.490 3.173 1.00 0.00 N ATOM 0 H ASN A 27 -7.162 8.572 -0.579 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.914 8.604 0.932 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.863 6.475 0.105 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.419 5.957 0.952 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.758 6.713 4.088 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.712 5.715 3.074 1.00 0.00 H new ATOM 364 N LEU A 28 -4.351 7.057 -1.899 1.00 0.00 N ATOM 365 CA LEU A 28 -3.306 6.511 -2.758 1.00 0.00 C ATOM 366 C LEU A 28 -2.326 7.600 -3.182 1.00 0.00 C ATOM 367 O LEU A 28 -1.110 7.424 -3.093 1.00 0.00 O ATOM 368 CB LEU A 28 -3.924 5.855 -3.994 1.00 0.00 C ATOM 369 CG LEU A 28 -2.997 5.686 -5.198 1.00 0.00 C ATOM 370 CD1 LEU A 28 -2.028 4.537 -4.970 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.807 5.460 -6.466 1.00 0.00 C ATOM 0 H LEU A 28 -5.260 7.156 -2.352 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.760 5.758 -2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.300 4.872 -3.709 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.784 6.448 -4.304 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.419 6.602 -5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.377 4.433 -5.838 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.424 4.740 -4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.587 3.613 -4.823 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.131 5.342 -7.313 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.412 4.560 -6.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.459 6.316 -6.639 1.00 0.00 H new ATOM 383 N ILE A 29 -2.863 8.725 -3.642 1.00 0.00 N ATOM 384 CA ILE A 29 -2.036 9.843 -4.077 1.00 0.00 C ATOM 385 C ILE A 29 -0.975 10.181 -3.035 1.00 0.00 C ATOM 386 O ILE A 29 0.214 10.255 -3.344 1.00 0.00 O ATOM 387 CB ILE A 29 -2.886 11.098 -4.354 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.831 10.851 -5.531 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.988 12.295 -4.630 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.038 11.763 -5.539 1.00 0.00 C ATOM 0 H ILE A 29 -3.867 8.886 -3.723 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.548 9.533 -5.001 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.486 11.315 -3.470 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.280 10.983 -6.462 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.169 9.815 -5.504 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.603 13.174 -4.824 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.353 12.480 -3.764 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.365 12.089 -5.500 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.663 11.531 -6.401 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.612 11.615 -4.624 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.710 12.801 -5.597 1.00 0.00 H new ATOM 402 N LYS A 30 -1.414 10.383 -1.797 1.00 0.00 N ATOM 403 CA LYS A 30 -0.503 10.710 -0.706 1.00 0.00 C ATOM 404 C LYS A 30 0.696 9.768 -0.698 1.00 0.00 C ATOM 405 O LYS A 30 1.841 10.205 -0.580 1.00 0.00 O ATOM 406 CB LYS A 30 -1.234 10.634 0.636 1.00 0.00 C ATOM 407 CG LYS A 30 -2.418 11.580 0.738 1.00 0.00 C ATOM 408 CD LYS A 30 -1.967 13.019 0.922 1.00 0.00 C ATOM 409 CE LYS A 30 -1.381 13.247 2.308 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.577 14.649 2.769 1.00 0.00 N ATOM 0 H LYS A 30 -2.395 10.326 -1.524 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.142 11.727 -0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.581 9.613 0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.530 10.859 1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.027 11.501 -0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.049 11.285 1.576 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.223 13.268 0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.813 13.689 0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.848 12.563 3.017 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.316 13.014 2.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.164 14.764 3.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.110 15.301 2.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.594 14.863 2.806 1.00 0.00 H new ATOM 424 N HIS A 31 0.426 8.472 -0.825 1.00 0.00 N ATOM 425 CA HIS A 31 1.484 7.468 -0.835 1.00 0.00 C ATOM 426 C HIS A 31 2.497 7.756 -1.939 1.00 0.00 C ATOM 427 O HIS A 31 3.694 7.869 -1.681 1.00 0.00 O ATOM 428 CB HIS A 31 0.889 6.072 -1.023 1.00 0.00 C ATOM 429 CG HIS A 31 1.876 5.064 -1.525 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.009 4.706 -0.825 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.895 4.334 -2.665 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.682 3.801 -1.513 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.027 3.558 -2.634 1.00 0.00 N ATOM 0 H HIS A 31 -0.516 8.093 -0.922 1.00 0.00 H new ATOM 0 HA HIS A 31 1.999 7.509 0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.482 5.728 -0.072 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.056 6.132 -1.723 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.284 5.081 0.083 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.157 4.358 -3.453 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.610 3.339 -1.210 1.00 0.00 H new ATOM 441 N GLN A 32 2.007 7.873 -3.169 1.00 0.00 N ATOM 442 CA GLN A 32 2.870 8.146 -4.312 1.00 0.00 C ATOM 443 C GLN A 32 3.981 9.120 -3.935 1.00 0.00 C ATOM 444 O GLN A 32 5.062 9.103 -4.523 1.00 0.00 O ATOM 445 CB GLN A 32 2.050 8.713 -5.473 1.00 0.00 C ATOM 446 CG GLN A 32 1.055 7.723 -6.056 1.00 0.00 C ATOM 447 CD GLN A 32 0.321 8.275 -7.262 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.714 9.295 -7.829 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.751 7.602 -7.662 1.00 0.00 N ATOM 0 H GLN A 32 1.017 7.783 -3.399 1.00 0.00 H new ATOM 0 HA GLN A 32 3.326 7.206 -4.624 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.512 9.596 -5.129 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.729 9.040 -6.261 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.580 6.811 -6.341 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.331 7.447 -5.289 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.041 6.761 -7.163 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.285 7.926 -8.469 1.00 0.00 H new ATOM 458 N LYS A 33 3.707 9.969 -2.950 1.00 0.00 N ATOM 459 CA LYS A 33 4.683 10.951 -2.493 1.00 0.00 C ATOM 460 C LYS A 33 5.965 10.267 -2.026 1.00 0.00 C ATOM 461 O LYS A 33 7.066 10.664 -2.409 1.00 0.00 O ATOM 462 CB LYS A 33 4.098 11.791 -1.356 1.00 0.00 C ATOM 463 CG LYS A 33 2.856 12.571 -1.753 1.00 0.00 C ATOM 464 CD LYS A 33 3.208 13.792 -2.587 1.00 0.00 C ATOM 465 CE LYS A 33 1.974 14.620 -2.911 1.00 0.00 C ATOM 466 NZ LYS A 33 1.248 14.091 -4.099 1.00 0.00 N ATOM 0 H LYS A 33 2.817 9.997 -2.453 1.00 0.00 H new ATOM 0 HA LYS A 33 4.925 11.604 -3.332 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.854 11.136 -0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.857 12.489 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.184 11.925 -2.318 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.319 12.883 -0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.929 14.407 -2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.688 13.475 -3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.305 14.628 -2.050 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.268 15.653 -3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.413 14.682 -4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.878 14.107 -4.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.945 13.113 -3.914 1.00 0.00 H new ATOM 480 N ILE A 34 5.813 9.239 -1.198 1.00 0.00 N ATOM 481 CA ILE A 34 6.959 8.500 -0.682 1.00 0.00 C ATOM 482 C ILE A 34 7.793 7.916 -1.817 1.00 0.00 C ATOM 483 O ILE A 34 8.912 7.448 -1.603 1.00 0.00 O ATOM 484 CB ILE A 34 6.517 7.359 0.254 1.00 0.00 C ATOM 485 CG1 ILE A 34 5.937 6.199 -0.557 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.499 7.867 1.264 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.973 5.181 -0.980 1.00 0.00 C ATOM 0 H ILE A 34 4.909 8.899 -0.870 1.00 0.00 H new ATOM 0 HA ILE A 34 7.564 9.210 -0.117 1.00 0.00 H new ATOM 0 HB ILE A 34 7.390 6.997 0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.170 5.700 0.035 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.446 6.597 -1.445 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.196 7.049 1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.944 8.663 1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.626 8.253 0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.491 4.387 -1.551 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.728 5.666 -1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.447 4.755 -0.096 1.00 0.00 H new ATOM 499 N HIS A 35 7.242 7.949 -3.026 1.00 0.00 N ATOM 500 CA HIS A 35 7.937 7.425 -4.197 1.00 0.00 C ATOM 501 C HIS A 35 8.594 8.552 -4.988 1.00 0.00 C ATOM 502 O HIS A 35 9.039 8.354 -6.119 1.00 0.00 O ATOM 503 CB HIS A 35 6.964 6.657 -5.093 1.00 0.00 C ATOM 504 CG HIS A 35 6.650 5.280 -4.593 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.621 4.364 -4.250 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.463 4.666 -4.379 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.046 3.245 -3.847 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.736 3.402 -3.916 1.00 0.00 N ATOM 0 H HIS A 35 6.317 8.333 -3.221 1.00 0.00 H new ATOM 0 HA HIS A 35 8.716 6.745 -3.852 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.037 7.224 -5.179 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.386 6.583 -6.095 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.627 4.525 -4.300 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.484 5.091 -4.542 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.559 2.354 -3.517 1.00 0.00 H new ATOM 516 N THR A 36 8.650 9.736 -4.387 1.00 0.00 N ATOM 517 CA THR A 36 9.250 10.895 -5.036 1.00 0.00 C ATOM 518 C THR A 36 10.401 11.454 -4.207 1.00 0.00 C ATOM 519 O THR A 36 10.233 12.422 -3.465 1.00 0.00 O ATOM 520 CB THR A 36 8.212 12.009 -5.268 1.00 0.00 C ATOM 521 OG1 THR A 36 7.078 11.483 -5.968 1.00 0.00 O ATOM 522 CG2 THR A 36 8.818 13.156 -6.063 1.00 0.00 C ATOM 0 H THR A 36 8.287 9.918 -3.451 1.00 0.00 H new ATOM 0 HA THR A 36 9.630 10.556 -6.000 1.00 0.00 H new ATOM 0 HB THR A 36 7.895 12.389 -4.297 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.422 12.197 -6.110 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.066 13.931 -6.214 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.663 13.572 -5.515 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.159 12.788 -7.030 1.00 0.00 H new ATOM 530 N LYS A 37 11.572 10.839 -4.339 1.00 0.00 N ATOM 531 CA LYS A 37 12.753 11.276 -3.604 1.00 0.00 C ATOM 532 C LYS A 37 13.009 12.764 -3.820 1.00 0.00 C ATOM 533 O LYS A 37 12.578 13.338 -4.820 1.00 0.00 O ATOM 534 CB LYS A 37 13.978 10.469 -4.040 1.00 0.00 C ATOM 535 CG LYS A 37 14.264 10.554 -5.529 1.00 0.00 C ATOM 536 CD LYS A 37 15.349 9.576 -5.945 1.00 0.00 C ATOM 537 CE LYS A 37 16.735 10.101 -5.601 1.00 0.00 C ATOM 538 NZ LYS A 37 17.809 9.193 -6.090 1.00 0.00 N ATOM 0 H LYS A 37 11.728 10.036 -4.948 1.00 0.00 H new ATOM 0 HA LYS A 37 12.572 11.107 -2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 37 14.850 10.823 -3.490 1.00 0.00 H new ATOM 0 HB3 LYS A 37 13.831 9.424 -3.766 1.00 0.00 H new ATOM 0 HG2 LYS A 37 13.352 10.346 -6.088 1.00 0.00 H new ATOM 0 HG3 LYS A 37 14.570 11.569 -5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 37 15.188 8.619 -5.448 1.00 0.00 H new ATOM 0 HD3 LYS A 37 15.284 9.393 -7.018 1.00 0.00 H new ATOM 0 HE2 LYS A 37 16.868 11.090 -6.040 1.00 0.00 H new ATOM 0 HE3 LYS A 37 16.822 10.217 -4.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 18.738 9.586 -5.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 17.698 8.256 -5.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 17.743 9.102 -7.124 1.00 0.00 H new ATOM 552 N GLN A 38 13.713 13.383 -2.878 1.00 0.00 N ATOM 553 CA GLN A 38 14.026 14.804 -2.967 1.00 0.00 C ATOM 554 C GLN A 38 15.493 15.060 -2.638 1.00 0.00 C ATOM 555 O GLN A 38 15.835 15.407 -1.507 1.00 0.00 O ATOM 556 CB GLN A 38 13.131 15.605 -2.020 1.00 0.00 C ATOM 557 CG GLN A 38 13.378 17.104 -2.073 1.00 0.00 C ATOM 558 CD GLN A 38 13.177 17.680 -3.460 1.00 0.00 C ATOM 559 OE1 GLN A 38 14.141 17.993 -4.160 1.00 0.00 O ATOM 560 NE2 GLN A 38 11.921 17.823 -3.867 1.00 0.00 N ATOM 0 H GLN A 38 14.078 12.922 -2.044 1.00 0.00 H new ATOM 0 HA GLN A 38 13.841 15.128 -3.991 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.088 15.408 -2.266 1.00 0.00 H new ATOM 0 HB3 GLN A 38 13.290 15.255 -1.000 1.00 0.00 H new ATOM 0 HG2 GLN A 38 12.706 17.604 -1.375 1.00 0.00 H new ATOM 0 HG3 GLN A 38 14.395 17.313 -1.741 1.00 0.00 H new ATOM 0 HE21 GLN A 38 11.152 17.551 -3.254 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.725 18.205 -4.792 1.00 0.00 H new ATOM 569 N LYS A 39 16.356 14.886 -3.632 1.00 0.00 N ATOM 570 CA LYS A 39 17.787 15.098 -3.450 1.00 0.00 C ATOM 571 C LYS A 39 18.047 16.239 -2.472 1.00 0.00 C ATOM 572 O LYS A 39 17.325 17.235 -2.436 1.00 0.00 O ATOM 573 CB LYS A 39 18.454 15.403 -4.794 1.00 0.00 C ATOM 574 CG LYS A 39 17.811 16.557 -5.544 1.00 0.00 C ATOM 575 CD LYS A 39 16.538 16.121 -6.251 1.00 0.00 C ATOM 576 CE LYS A 39 16.285 16.948 -7.503 1.00 0.00 C ATOM 577 NZ LYS A 39 15.918 18.354 -7.174 1.00 0.00 N ATOM 0 H LYS A 39 16.089 14.598 -4.574 1.00 0.00 H new ATOM 0 HA LYS A 39 18.215 14.184 -3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.506 15.632 -4.624 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.419 14.510 -5.418 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.583 17.364 -4.847 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.516 16.956 -6.274 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.612 15.067 -6.519 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.691 16.219 -5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.178 16.942 -8.129 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.485 16.490 -8.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.754 18.885 -8.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.052 18.361 -6.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.692 18.799 -6.641 1.00 0.00 H new ATOM 591 N PRO A 40 19.104 16.093 -1.659 1.00 0.00 N ATOM 592 CA PRO A 40 19.485 17.103 -0.666 1.00 0.00 C ATOM 593 C PRO A 40 20.032 18.372 -1.311 1.00 0.00 C ATOM 594 O PRO A 40 20.263 18.416 -2.519 1.00 0.00 O ATOM 595 CB PRO A 40 20.576 16.404 0.149 1.00 0.00 C ATOM 596 CG PRO A 40 21.148 15.387 -0.776 1.00 0.00 C ATOM 597 CD PRO A 40 20.010 14.932 -1.646 1.00 0.00 C ATOM 0 HA PRO A 40 18.633 17.432 -0.070 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.337 17.111 0.480 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.164 15.938 1.044 1.00 0.00 H new ATOM 0 HG2 PRO A 40 21.952 15.814 -1.376 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.574 14.551 -0.221 1.00 0.00 H new ATOM 0 HD2 PRO A 40 20.349 14.676 -2.650 1.00 0.00 H new ATOM 0 HD3 PRO A 40 19.522 14.046 -1.239 1.00 0.00 H new ATOM 605 N SER A 41 20.237 19.402 -0.497 1.00 0.00 N ATOM 606 CA SER A 41 20.754 20.674 -0.989 1.00 0.00 C ATOM 607 C SER A 41 22.252 20.790 -0.725 1.00 0.00 C ATOM 608 O SER A 41 22.673 21.222 0.347 1.00 0.00 O ATOM 609 CB SER A 41 20.016 21.839 -0.326 1.00 0.00 C ATOM 610 OG SER A 41 18.806 22.127 -1.004 1.00 0.00 O ATOM 0 H SER A 41 20.053 19.381 0.506 1.00 0.00 H new ATOM 0 HA SER A 41 20.588 20.714 -2.066 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.804 21.594 0.715 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.654 22.723 -0.322 1.00 0.00 H new ATOM 0 HG SER A 41 18.352 22.874 -0.560 1.00 0.00 H new ATOM 616 N GLY A 42 23.053 20.400 -1.712 1.00 0.00 N ATOM 617 CA GLY A 42 24.495 20.467 -1.568 1.00 0.00 C ATOM 618 C GLY A 42 25.185 19.202 -2.037 1.00 0.00 C ATOM 619 O GLY A 42 24.638 18.425 -2.821 1.00 0.00 O ATOM 0 H GLY A 42 22.728 20.039 -2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 42 24.874 21.316 -2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 42 24.744 20.647 -0.522 1.00 0.00 H new ATOM 623 N PRO A 43 26.416 18.980 -1.554 1.00 0.00 N ATOM 624 CA PRO A 43 27.208 17.801 -1.917 1.00 0.00 C ATOM 625 C PRO A 43 26.639 16.516 -1.326 1.00 0.00 C ATOM 626 O PRO A 43 26.220 16.486 -0.168 1.00 0.00 O ATOM 627 CB PRO A 43 28.585 18.101 -1.318 1.00 0.00 C ATOM 628 CG PRO A 43 28.313 19.037 -0.192 1.00 0.00 C ATOM 629 CD PRO A 43 27.130 19.863 -0.617 1.00 0.00 C ATOM 0 HA PRO A 43 27.223 17.636 -2.994 1.00 0.00 H new ATOM 0 HB2 PRO A 43 29.071 17.191 -0.967 1.00 0.00 H new ATOM 0 HB3 PRO A 43 29.248 18.552 -2.056 1.00 0.00 H new ATOM 0 HG2 PRO A 43 28.098 18.491 0.726 1.00 0.00 H new ATOM 0 HG3 PRO A 43 29.178 19.669 0.008 1.00 0.00 H new ATOM 0 HD2 PRO A 43 26.505 20.136 0.233 1.00 0.00 H new ATOM 0 HD3 PRO A 43 27.440 20.791 -1.097 1.00 0.00 H new ATOM 637 N SER A 44 26.627 15.456 -2.127 1.00 0.00 N ATOM 638 CA SER A 44 26.105 14.168 -1.684 1.00 0.00 C ATOM 639 C SER A 44 26.624 13.822 -0.291 1.00 0.00 C ATOM 640 O SER A 44 25.848 13.669 0.652 1.00 0.00 O ATOM 641 CB SER A 44 26.495 13.068 -2.673 1.00 0.00 C ATOM 642 OG SER A 44 25.576 11.990 -2.625 1.00 0.00 O ATOM 0 H SER A 44 26.973 15.463 -3.087 1.00 0.00 H new ATOM 0 HA SER A 44 25.018 14.240 -1.641 1.00 0.00 H new ATOM 0 HB2 SER A 44 26.528 13.477 -3.683 1.00 0.00 H new ATOM 0 HB3 SER A 44 27.497 12.706 -2.443 1.00 0.00 H new ATOM 0 HG SER A 44 25.846 11.301 -3.267 1.00 0.00 H new ATOM 648 N SER A 45 27.942 13.701 -0.171 1.00 0.00 N ATOM 649 CA SER A 45 28.566 13.370 1.105 1.00 0.00 C ATOM 650 C SER A 45 29.641 14.391 1.465 1.00 0.00 C ATOM 651 O SER A 45 30.578 14.618 0.701 1.00 0.00 O ATOM 652 CB SER A 45 29.175 11.968 1.050 1.00 0.00 C ATOM 653 OG SER A 45 29.651 11.568 2.323 1.00 0.00 O ATOM 0 H SER A 45 28.598 13.827 -0.941 1.00 0.00 H new ATOM 0 HA SER A 45 27.795 13.393 1.876 1.00 0.00 H new ATOM 0 HB2 SER A 45 28.427 11.257 0.698 1.00 0.00 H new ATOM 0 HB3 SER A 45 29.994 11.952 0.331 1.00 0.00 H new ATOM 0 HG SER A 45 30.034 10.668 2.261 1.00 0.00 H new ATOM 659 N GLY A 46 29.498 15.004 2.636 1.00 0.00 N ATOM 660 CA GLY A 46 30.463 15.993 3.079 1.00 0.00 C ATOM 661 C GLY A 46 29.838 17.358 3.290 1.00 0.00 C ATOM 662 O GLY A 46 30.538 18.363 3.169 1.00 0.00 O ATOM 0 H GLY A 46 28.731 14.833 3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 46 30.921 15.658 4.010 1.00 0.00 H new ATOM 0 HA3 GLY A 46 31.262 16.072 2.342 1.00 0.00 H new TER 666 GLY A 46 HETATM 667 ZN ZN A 201 4.121 2.401 -4.002 1.00 0.00 ZN