USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 288 hydrogens (20 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 13 ABA HN2 : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 13 ABA H : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 33 ABA HN2 : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD NoAdj-H: A 33 ABA H : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD Set 1.1: A 23 THR OG1 : rot 150:sc= 0.353 USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -37:sc= -0.142 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.0043) 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 9 THR OG1 : rot 180:sc=-0.00531 USER MOD Single : A 10 SER OG : rot 180:sc= 0.03 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00115 X(o=-0.0011,f=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.28) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00126) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.036 K(o=-0.036,f=-2.3) USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= -0.0873 (180deg=-1.32!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -3.010 -7.574 -6.779 1.00 0.00 N HETATM 2 CA PCA A 1 -2.481 -8.003 -5.519 1.00 0.00 C HETATM 3 CB PCA A 1 -1.595 -9.229 -5.853 1.00 0.00 C HETATM 4 CG PCA A 1 -1.937 -9.621 -7.303 1.00 0.00 C HETATM 5 CD PCA A 1 -2.735 -8.445 -7.777 1.00 0.00 C HETATM 6 OE PCA A 1 -3.089 -8.300 -8.945 1.00 0.00 O HETATM 7 C PCA A 1 -1.721 -6.880 -4.855 1.00 0.00 C HETATM 8 O PCA A 1 -1.911 -6.600 -3.674 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.530 -8.358 -7.222 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.254 -8.279 -4.801 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.537 -8.984 -5.755 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -1.796 -10.053 -5.169 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -1.041 -9.772 -7.905 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -2.511 -10.546 -7.349 1.00 0.00 H new ATOM 15 N PHE A 2 -0.822 -6.225 -5.640 1.00 0.00 N ATOM 16 CA PHE A 2 0.060 -5.149 -5.236 1.00 0.00 C ATOM 17 C PHE A 2 -0.328 -3.958 -6.081 1.00 0.00 C ATOM 18 O PHE A 2 -1.015 -4.115 -7.090 1.00 0.00 O ATOM 19 CB PHE A 2 1.555 -5.504 -5.482 1.00 0.00 C ATOM 20 CG PHE A 2 1.917 -6.829 -4.850 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.620 -7.111 -3.501 1.00 0.00 C ATOM 22 CD2 PHE A 2 2.552 -7.821 -5.620 1.00 0.00 C ATOM 23 CE1 PHE A 2 1.957 -8.346 -2.938 1.00 0.00 C ATOM 24 CE2 PHE A 2 2.884 -9.059 -5.060 1.00 0.00 C ATOM 25 CZ PHE A 2 2.589 -9.322 -3.718 1.00 0.00 C ATOM 0 H PHE A 2 -0.705 -6.465 -6.624 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.042 -4.953 -4.169 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.750 -5.545 -6.554 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.190 -4.718 -5.073 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.127 -6.365 -2.896 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.786 -7.624 -6.656 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.730 -8.547 -1.901 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.368 -9.812 -5.664 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.848 -10.276 -3.284 1.00 0.00 H new ATOM 35 N THR A 3 0.105 -2.727 -5.680 1.00 0.00 N ATOM 36 CA THR A 3 -0.260 -1.473 -6.328 1.00 0.00 C ATOM 37 C THR A 3 0.956 -0.944 -7.092 1.00 0.00 C ATOM 38 O THR A 3 2.058 -1.480 -6.977 1.00 0.00 O ATOM 39 CB THR A 3 -0.968 -0.463 -5.378 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.154 0.565 -4.827 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.639 -1.199 -4.195 1.00 0.00 C ATOM 0 H THR A 3 0.727 -2.598 -4.882 1.00 0.00 H new ATOM 0 HA THR A 3 -1.043 -1.651 -7.065 1.00 0.00 H new ATOM 0 HB THR A 3 -1.688 0.025 -6.036 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.733 0.204 -4.620 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.127 -0.473 -3.545 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.381 -1.901 -4.577 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.883 -1.743 -3.629 1.00 0.00 H new ATOM 49 N ASN A 4 0.755 0.150 -7.875 1.00 0.00 N ATOM 50 CA ASN A 4 1.784 0.852 -8.619 1.00 0.00 C ATOM 51 C ASN A 4 1.584 2.337 -8.378 1.00 0.00 C ATOM 52 O ASN A 4 1.657 3.161 -9.287 1.00 0.00 O ATOM 53 CB ASN A 4 1.825 0.464 -10.133 1.00 0.00 C ATOM 54 CG ASN A 4 0.442 0.469 -10.820 1.00 0.00 C ATOM 55 OD1 ASN A 4 -0.031 1.516 -11.278 1.00 0.00 O ATOM 56 ND2 ASN A 4 -0.200 -0.737 -10.900 1.00 0.00 N ATOM 0 H ASN A 4 -0.169 0.566 -7.996 1.00 0.00 H new ATOM 0 HA ASN A 4 2.769 0.554 -8.260 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.482 1.157 -10.658 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.265 -0.529 -10.231 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.111 -0.800 -11.354 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.233 -1.572 -10.506 1.00 0.00 H new ATOM 63 N VAL A 5 1.363 2.684 -7.080 1.00 0.00 N ATOM 64 CA VAL A 5 1.297 4.013 -6.493 1.00 0.00 C ATOM 65 C VAL A 5 2.634 4.181 -5.796 1.00 0.00 C ATOM 66 O VAL A 5 3.273 3.183 -5.485 1.00 0.00 O ATOM 67 CB VAL A 5 0.101 4.085 -5.533 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.112 5.302 -4.580 1.00 0.00 C ATOM 69 CG2 VAL A 5 -1.181 4.064 -6.393 1.00 0.00 C ATOM 0 H VAL A 5 1.216 1.964 -6.373 1.00 0.00 H new ATOM 0 HA VAL A 5 1.140 4.815 -7.215 1.00 0.00 H new ATOM 0 HB VAL A 5 0.153 3.226 -4.864 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.769 5.270 -3.939 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.010 5.273 -3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.103 6.222 -5.165 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.055 4.114 -5.744 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.181 4.920 -7.068 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.213 3.143 -6.975 1.00 0.00 H new ATOM 79 N SER A 6 3.104 5.438 -5.543 1.00 0.00 N ATOM 80 CA SER A 6 4.380 5.743 -4.905 1.00 0.00 C ATOM 81 C SER A 6 4.202 5.954 -3.412 1.00 0.00 C ATOM 82 O SER A 6 3.230 6.573 -2.982 1.00 0.00 O ATOM 83 CB SER A 6 5.117 6.946 -5.561 1.00 0.00 C ATOM 84 OG SER A 6 4.277 8.084 -5.737 1.00 0.00 O ATOM 0 H SER A 6 2.577 6.275 -5.791 1.00 0.00 H new ATOM 0 HA SER A 6 5.020 4.874 -5.059 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.971 7.223 -4.942 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.512 6.639 -6.530 1.00 0.00 H new ATOM 0 HG SER A 6 4.791 8.809 -6.150 1.00 0.00 H new ATOM 90 N CYS A 7 5.156 5.426 -2.596 1.00 0.00 N ATOM 91 CA CYS A 7 5.052 5.490 -1.142 1.00 0.00 C ATOM 92 C CYS A 7 6.435 5.669 -0.572 1.00 0.00 C ATOM 93 O CYS A 7 7.427 5.176 -1.101 1.00 0.00 O ATOM 94 CB CYS A 7 4.276 4.293 -0.528 1.00 0.00 C ATOM 95 SG CYS A 7 4.242 4.115 1.300 1.00 0.00 S ATOM 0 H CYS A 7 5.996 4.957 -2.935 1.00 0.00 H new ATOM 0 HA CYS A 7 4.445 6.352 -0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.244 4.354 -0.874 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.697 3.377 -0.942 1.00 0.00 H new ATOM 100 N THR A 8 6.482 6.385 0.583 1.00 0.00 N ATOM 101 CA THR A 8 7.644 6.627 1.418 1.00 0.00 C ATOM 102 C THR A 8 7.282 6.250 2.849 1.00 0.00 C ATOM 103 O THR A 8 8.072 5.598 3.530 1.00 0.00 O ATOM 104 CB THR A 8 8.197 8.057 1.323 1.00 0.00 C ATOM 105 OG1 THR A 8 7.176 9.048 1.424 1.00 0.00 O ATOM 106 CG2 THR A 8 8.926 8.224 -0.030 1.00 0.00 C ATOM 0 H THR A 8 5.645 6.828 0.962 1.00 0.00 H new ATOM 0 HA THR A 8 8.461 6.004 1.054 1.00 0.00 H new ATOM 0 HB THR A 8 8.879 8.202 2.161 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.578 9.939 1.360 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.322 9.236 -0.107 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.745 7.508 -0.093 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.225 8.046 -0.845 1.00 0.00 H new ATOM 114 N THR A 9 6.077 6.675 3.334 1.00 0.00 N ATOM 115 CA THR A 9 5.592 6.496 4.699 1.00 0.00 C ATOM 116 C THR A 9 4.434 5.518 4.705 1.00 0.00 C ATOM 117 O THR A 9 3.548 5.586 3.857 1.00 0.00 O ATOM 118 CB THR A 9 5.164 7.815 5.359 1.00 0.00 C ATOM 119 OG1 THR A 9 4.388 8.641 4.492 1.00 0.00 O ATOM 120 CG2 THR A 9 6.429 8.591 5.766 1.00 0.00 C ATOM 0 H THR A 9 5.406 7.169 2.745 1.00 0.00 H new ATOM 0 HA THR A 9 6.423 6.103 5.285 1.00 0.00 H new ATOM 0 HB THR A 9 4.544 7.565 6.220 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.141 9.466 4.960 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.143 9.532 6.237 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.011 7.995 6.469 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.030 8.797 4.880 1.00 0.00 H new ATOM 128 N SER A 10 4.397 4.615 5.728 1.00 0.00 N ATOM 129 CA SER A 10 3.358 3.623 5.979 1.00 0.00 C ATOM 130 C SER A 10 2.287 4.235 6.879 1.00 0.00 C ATOM 131 O SER A 10 2.256 4.017 8.089 1.00 0.00 O ATOM 132 CB SER A 10 3.977 2.315 6.573 1.00 0.00 C ATOM 133 OG SER A 10 3.031 1.281 6.821 1.00 0.00 O ATOM 0 H SER A 10 5.140 4.574 6.426 1.00 0.00 H new ATOM 0 HA SER A 10 2.880 3.335 5.043 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.735 1.941 5.885 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.485 2.558 7.506 1.00 0.00 H new ATOM 0 HG SER A 10 3.491 0.498 7.189 1.00 0.00 H new ATOM 139 N LYS A 11 1.390 5.015 6.227 1.00 0.00 N ATOM 140 CA LYS A 11 0.267 5.728 6.792 1.00 0.00 C ATOM 141 C LYS A 11 -0.420 6.368 5.609 1.00 0.00 C ATOM 142 O LYS A 11 -1.649 6.397 5.541 1.00 0.00 O ATOM 143 CB LYS A 11 0.623 6.788 7.875 1.00 0.00 C ATOM 144 CG LYS A 11 -0.594 7.489 8.512 1.00 0.00 C ATOM 145 CD LYS A 11 -0.297 8.157 9.866 1.00 0.00 C ATOM 146 CE LYS A 11 0.737 9.290 9.800 1.00 0.00 C ATOM 147 NZ LYS A 11 0.936 9.895 11.139 1.00 0.00 N ATOM 0 H LYS A 11 1.457 5.159 5.219 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.364 5.028 7.340 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.200 6.304 8.663 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.268 7.544 7.427 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.968 8.244 7.821 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.391 6.758 8.647 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.227 8.553 10.274 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.058 7.397 10.562 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.685 8.903 9.426 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.404 10.053 9.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.639 10.659 11.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.034 10.282 11.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.275 9.168 11.801 1.00 0.00 H new ATOM 161 N GLU A 12 0.392 6.881 4.632 1.00 0.00 N ATOM 162 CA GLU A 12 0.077 7.494 3.351 1.00 0.00 C ATOM 163 C GLU A 12 -0.820 6.717 2.394 1.00 0.00 C ATOM 164 O GLU A 12 -1.736 7.273 1.790 1.00 0.00 O ATOM 165 CB GLU A 12 1.435 7.733 2.637 1.00 0.00 C ATOM 166 CG GLU A 12 1.431 8.821 1.555 1.00 0.00 C ATOM 167 CD GLU A 12 2.812 8.975 0.912 1.00 0.00 C ATOM 168 OE1 GLU A 12 3.751 8.220 1.283 1.00 0.00 O ATOM 169 OE2 GLU A 12 2.940 9.861 0.024 1.00 0.00 O ATOM 0 H GLU A 12 1.403 6.859 4.766 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.501 8.387 3.589 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.179 7.996 3.389 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.757 6.796 2.184 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.697 8.571 0.789 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.124 9.771 1.993 1.00 0.00 H new HETATM 176 N ABA A 13 -0.515 5.404 2.228 1.00 0.00 N HETATM 177 CA ABA A 13 -1.015 4.543 1.172 1.00 0.00 C HETATM 178 C ABA A 13 -1.871 3.419 1.713 1.00 0.00 C HETATM 179 O ABA A 13 -1.960 2.342 1.124 1.00 0.00 O HETATM 180 CB ABA A 13 0.174 4.002 0.350 1.00 0.00 C HETATM 181 CG ABA A 13 1.169 3.131 1.129 1.00 0.00 C HETATM 0 HG3 ABA A 13 0.652 2.261 1.533 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.597 3.711 1.947 1.00 0.00 H new HETATM 0 HG1 ABA A 13 1.965 2.802 0.461 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.714 4.847 -0.077 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.218 3.420 -0.484 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.661 5.132 0.521 1.00 0.00 H new ATOM 189 N TRP A 14 -2.550 3.670 2.866 1.00 0.00 N ATOM 190 CA TRP A 14 -3.435 2.748 3.568 1.00 0.00 C ATOM 191 C TRP A 14 -4.878 2.863 3.095 1.00 0.00 C ATOM 192 O TRP A 14 -5.669 1.942 3.300 1.00 0.00 O ATOM 193 CB TRP A 14 -3.339 2.934 5.115 1.00 0.00 C ATOM 194 CG TRP A 14 -2.035 2.398 5.695 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.771 2.472 5.177 1.00 0.00 C ATOM 196 CD2 TRP A 14 -1.942 1.526 6.839 1.00 0.00 C ATOM 197 NE1 TRP A 14 0.074 1.642 5.858 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.619 1.040 6.877 1.00 0.00 C ATOM 199 CE3 TRP A 14 -2.886 1.109 7.775 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.226 0.102 7.823 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.498 0.139 8.712 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.190 -0.368 8.724 1.00 0.00 C ATOM 0 H TRP A 14 -2.479 4.570 3.340 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.095 1.741 3.326 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.430 3.993 5.355 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.178 2.426 5.590 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.482 3.099 4.346 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.060 1.494 5.643 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.885 1.519 7.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.793 -0.254 7.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.216 -0.222 9.434 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -0.922 -1.132 9.439 1.00 0.00 H new ATOM 213 N SER A 15 -5.238 3.989 2.406 1.00 0.00 N ATOM 214 CA SER A 15 -6.468 4.212 1.666 1.00 0.00 C ATOM 215 C SER A 15 -6.339 3.782 0.210 1.00 0.00 C ATOM 216 O SER A 15 -7.294 3.904 -0.549 1.00 0.00 O ATOM 217 CB SER A 15 -6.954 5.690 1.780 1.00 0.00 C ATOM 218 OG SER A 15 -5.950 6.632 1.409 1.00 0.00 O ATOM 0 H SER A 15 -4.621 4.800 2.366 1.00 0.00 H new ATOM 0 HA SER A 15 -7.230 3.583 2.125 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.829 5.830 1.145 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.269 5.886 2.805 1.00 0.00 H new ATOM 0 HG SER A 15 -6.306 7.541 1.497 1.00 0.00 H new ATOM 224 N VAL A 16 -5.148 3.252 -0.201 1.00 0.00 N ATOM 225 CA VAL A 16 -4.839 2.750 -1.537 1.00 0.00 C ATOM 226 C VAL A 16 -5.062 1.243 -1.574 1.00 0.00 C ATOM 227 O VAL A 16 -5.433 0.702 -2.614 1.00 0.00 O ATOM 228 CB VAL A 16 -3.419 3.127 -1.983 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.101 2.639 -3.416 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.284 4.665 -1.910 1.00 0.00 C ATOM 0 H VAL A 16 -4.354 3.168 0.434 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.513 3.225 -2.250 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.706 2.638 -1.319 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.085 2.931 -3.683 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.189 1.553 -3.459 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.804 3.088 -4.118 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.282 4.958 -2.223 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.019 5.126 -2.569 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.456 4.997 -0.886 1.00 0.00 H new ATOM 240 N CYS A 17 -4.897 0.533 -0.414 1.00 0.00 N ATOM 241 CA CYS A 17 -5.255 -0.879 -0.237 1.00 0.00 C ATOM 242 C CYS A 17 -6.717 -1.067 0.147 1.00 0.00 C ATOM 243 O CYS A 17 -7.218 -2.189 0.151 1.00 0.00 O ATOM 244 CB CYS A 17 -4.348 -1.568 0.822 1.00 0.00 C ATOM 245 SG CYS A 17 -2.813 -2.200 0.082 1.00 0.00 S ATOM 0 H CYS A 17 -4.503 0.951 0.429 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.097 -1.351 -1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.106 -0.857 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.892 -2.389 1.289 1.00 0.00 H new ATOM 250 N GLN A 18 -7.437 0.045 0.460 1.00 0.00 N ATOM 251 CA GLN A 18 -8.849 0.123 0.760 1.00 0.00 C ATOM 252 C GLN A 18 -9.673 0.354 -0.500 1.00 0.00 C ATOM 253 O GLN A 18 -10.786 -0.156 -0.624 1.00 0.00 O ATOM 254 CB GLN A 18 -9.073 1.270 1.775 1.00 0.00 C ATOM 255 CG GLN A 18 -10.429 1.202 2.484 1.00 0.00 C ATOM 256 CD GLN A 18 -10.557 2.350 3.492 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.400 3.239 3.325 1.00 0.00 O ATOM 258 NE2 GLN A 18 -9.698 2.319 4.558 1.00 0.00 N ATOM 0 H GLN A 18 -6.992 0.962 0.506 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.178 -0.824 1.188 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.280 1.244 2.522 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.991 2.225 1.256 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.234 1.260 1.751 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.532 0.245 2.996 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.022 1.561 4.646 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.735 3.054 5.264 1.00 0.00 H new ATOM 267 N ARG A 19 -9.110 1.140 -1.467 1.00 0.00 N ATOM 268 CA ARG A 19 -9.698 1.528 -2.744 1.00 0.00 C ATOM 269 C ARG A 19 -9.484 0.490 -3.830 1.00 0.00 C ATOM 270 O ARG A 19 -10.285 0.408 -4.762 1.00 0.00 O ATOM 271 CB ARG A 19 -9.130 2.892 -3.233 1.00 0.00 C ATOM 272 CG ARG A 19 -9.688 4.090 -2.443 1.00 0.00 C ATOM 273 CD ARG A 19 -11.041 4.611 -2.955 1.00 0.00 C ATOM 274 NE ARG A 19 -10.851 5.286 -4.294 1.00 0.00 N ATOM 275 CZ ARG A 19 -10.513 6.607 -4.447 1.00 0.00 C ATOM 276 NH1 ARG A 19 -10.377 7.430 -3.367 1.00 0.00 N ATOM 277 NH2 ARG A 19 -10.301 7.105 -5.702 1.00 0.00 N ATOM 0 H ARG A 19 -8.176 1.533 -1.347 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.769 1.615 -2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.044 2.880 -3.146 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.364 3.019 -4.290 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.795 3.802 -1.397 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.962 4.903 -2.478 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.748 3.786 -3.049 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.466 5.314 -2.239 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.982 4.725 -5.136 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.527 7.066 -2.426 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.125 8.409 -3.501 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.394 6.496 -6.515 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.049 8.086 -5.826 1.00 0.00 H new ATOM 291 N LEU A 20 -8.395 -0.328 -3.735 1.00 0.00 N ATOM 292 CA LEU A 20 -8.039 -1.375 -4.675 1.00 0.00 C ATOM 293 C LEU A 20 -8.675 -2.691 -4.274 1.00 0.00 C ATOM 294 O LEU A 20 -9.226 -3.397 -5.117 1.00 0.00 O ATOM 295 CB LEU A 20 -6.498 -1.517 -4.804 1.00 0.00 C ATOM 296 CG LEU A 20 -6.000 -2.587 -5.811 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.520 -2.384 -7.249 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.468 -2.692 -5.809 1.00 0.00 C ATOM 0 H LEU A 20 -7.731 -0.254 -2.964 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.426 -1.093 -5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.086 -0.551 -5.096 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.090 -1.753 -3.821 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.424 -3.527 -5.459 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.128 -3.172 -7.892 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.609 -2.423 -7.251 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.191 -1.414 -7.621 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.154 -3.451 -6.526 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.037 -1.730 -6.087 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.124 -2.970 -4.813 1.00 0.00 H new ATOM 310 N HIS A 21 -8.599 -3.047 -2.961 1.00 0.00 N ATOM 311 CA HIS A 21 -9.102 -4.279 -2.403 1.00 0.00 C ATOM 312 C HIS A 21 -10.187 -3.877 -1.435 1.00 0.00 C ATOM 313 O HIS A 21 -11.189 -3.284 -1.833 1.00 0.00 O ATOM 314 CB HIS A 21 -7.965 -5.093 -1.730 1.00 0.00 C ATOM 315 CG HIS A 21 -6.887 -5.475 -2.708 1.00 0.00 C ATOM 316 ND1 HIS A 21 -6.997 -6.519 -3.602 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.672 -4.906 -2.950 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.850 -6.535 -4.327 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.018 -5.577 -3.967 1.00 0.00 N ATOM 0 H HIS A 21 -8.166 -2.445 -2.260 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.505 -4.942 -3.169 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.529 -4.506 -0.922 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.382 -5.994 -1.281 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.276 -4.051 -2.422 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.642 -7.250 -5.109 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.096 -5.376 -4.353 1.00 0.00 H new ATOM 327 N ASN A 22 -9.991 -4.204 -0.139 1.00 0.00 N ATOM 328 CA ASN A 22 -10.936 -3.973 0.933 1.00 0.00 C ATOM 329 C ASN A 22 -10.225 -4.357 2.209 1.00 0.00 C ATOM 330 O ASN A 22 -10.668 -5.240 2.942 1.00 0.00 O ATOM 331 CB ASN A 22 -12.330 -4.695 0.788 1.00 0.00 C ATOM 332 CG ASN A 22 -12.260 -6.182 0.362 1.00 0.00 C ATOM 333 OD1 ASN A 22 -11.998 -7.071 1.181 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.525 -6.443 -0.954 1.00 0.00 N ATOM 0 H ASN A 22 -9.133 -4.652 0.183 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.225 -2.922 0.918 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.855 -4.631 1.741 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.928 -4.152 0.057 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.511 -7.404 -1.296 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.736 -5.677 -1.593 1.00 0.00 H new ATOM 341 N THR A 23 -9.080 -3.688 2.507 1.00 0.00 N ATOM 342 CA THR A 23 -8.270 -3.983 3.673 1.00 0.00 C ATOM 343 C THR A 23 -7.716 -2.653 4.138 1.00 0.00 C ATOM 344 O THR A 23 -8.140 -1.599 3.665 1.00 0.00 O ATOM 345 CB THR A 23 -7.248 -5.109 3.412 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.852 -5.754 4.613 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.996 -4.691 2.613 1.00 0.00 C ATOM 0 H THR A 23 -8.710 -2.931 1.932 1.00 0.00 H new ATOM 0 HA THR A 23 -8.847 -4.415 4.491 1.00 0.00 H new ATOM 0 HB THR A 23 -7.794 -5.806 2.777 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.627 -6.689 4.423 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.342 -5.553 2.484 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.297 -4.314 1.635 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.463 -3.909 3.154 1.00 0.00 H new ATOM 355 N SER A 24 -6.765 -2.678 5.106 1.00 0.00 N ATOM 356 CA SER A 24 -6.232 -1.508 5.777 1.00 0.00 C ATOM 357 C SER A 24 -4.729 -1.613 5.798 1.00 0.00 C ATOM 358 O SER A 24 -4.045 -0.597 5.721 1.00 0.00 O ATOM 359 CB SER A 24 -6.839 -1.266 7.197 1.00 0.00 C ATOM 360 OG SER A 24 -6.730 -2.387 8.071 1.00 0.00 O ATOM 0 H SER A 24 -6.348 -3.548 5.437 1.00 0.00 H new ATOM 0 HA SER A 24 -6.528 -0.623 5.213 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.340 -0.412 7.654 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.891 -1.001 7.091 1.00 0.00 H new ATOM 0 HG SER A 24 -7.127 -2.165 8.939 1.00 0.00 H new ATOM 366 N ARG A 25 -4.171 -2.858 5.875 1.00 0.00 N ATOM 367 CA ARG A 25 -2.759 -3.144 6.057 1.00 0.00 C ATOM 368 C ARG A 25 -2.154 -3.361 4.689 1.00 0.00 C ATOM 369 O ARG A 25 -2.626 -4.153 3.875 1.00 0.00 O ATOM 370 CB ARG A 25 -2.448 -4.342 7.003 1.00 0.00 C ATOM 371 CG ARG A 25 -3.367 -5.565 6.846 1.00 0.00 C ATOM 372 CD ARG A 25 -4.613 -5.480 7.735 1.00 0.00 C ATOM 373 NE ARG A 25 -5.623 -6.462 7.210 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.369 -7.312 7.983 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.198 -7.379 9.334 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.301 -8.110 7.383 1.00 0.00 N ATOM 0 H ARG A 25 -4.735 -3.705 5.807 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.313 -2.288 6.563 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.419 -4.659 6.834 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.509 -3.994 8.034 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.673 -5.654 5.804 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.809 -6.469 7.093 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.360 -5.710 8.770 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.022 -4.470 7.724 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.764 -6.498 6.200 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.503 -6.788 9.790 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.765 -8.020 9.889 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.434 -8.068 6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.864 -8.748 7.945 1.00 0.00 H new ATOM 390 N GLY A 26 -1.107 -2.555 4.426 1.00 0.00 N ATOM 391 CA GLY A 26 -0.543 -2.356 3.119 1.00 0.00 C ATOM 392 C GLY A 26 0.345 -1.165 3.237 1.00 0.00 C ATOM 393 O GLY A 26 -0.120 -0.030 3.313 1.00 0.00 O ATOM 0 H GLY A 26 -0.632 -2.019 5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.019 -3.233 2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.324 -2.189 2.377 1.00 0.00 H new ATOM 397 N LYS A 27 1.675 -1.436 3.268 1.00 0.00 N ATOM 398 CA LYS A 27 2.772 -0.565 3.610 1.00 0.00 C ATOM 399 C LYS A 27 3.505 -0.274 2.323 1.00 0.00 C ATOM 400 O LYS A 27 2.891 -0.223 1.258 1.00 0.00 O ATOM 401 CB LYS A 27 3.715 -1.257 4.638 1.00 0.00 C ATOM 402 CG LYS A 27 2.956 -1.930 5.798 1.00 0.00 C ATOM 403 CD LYS A 27 3.888 -2.503 6.878 1.00 0.00 C ATOM 404 CE LYS A 27 3.170 -3.407 7.892 1.00 0.00 C ATOM 405 NZ LYS A 27 2.109 -2.676 8.624 1.00 0.00 N ATOM 0 H LYS A 27 2.013 -2.368 3.026 1.00 0.00 H new ATOM 0 HA LYS A 27 2.416 0.356 4.072 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.317 -2.006 4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.405 -0.517 5.044 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.284 -1.203 6.255 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.334 -2.732 5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.683 -3.072 6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.363 -1.679 7.411 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.732 -4.260 7.373 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.895 -3.804 8.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.659 -3.314 9.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.528 -1.867 9.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.395 -2.333 7.950 1.00 0.00 H new ATOM 419 N CYS A 28 4.847 -0.079 2.390 1.00 0.00 N ATOM 420 CA CYS A 28 5.661 0.108 1.211 1.00 0.00 C ATOM 421 C CYS A 28 7.074 -0.301 1.489 1.00 0.00 C ATOM 422 O CYS A 28 7.451 -0.605 2.621 1.00 0.00 O ATOM 423 CB CYS A 28 5.574 1.555 0.658 1.00 0.00 C ATOM 424 SG CYS A 28 5.831 2.950 1.784 1.00 0.00 S ATOM 0 H CYS A 28 5.370 -0.051 3.265 1.00 0.00 H new ATOM 0 HA CYS A 28 5.266 -0.537 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.305 1.643 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.589 1.675 0.207 1.00 0.00 H new ATOM 429 N MET A 29 7.902 -0.259 0.402 1.00 0.00 N ATOM 430 CA MET A 29 9.340 -0.435 0.373 1.00 0.00 C ATOM 431 C MET A 29 9.952 0.954 0.425 1.00 0.00 C ATOM 432 O MET A 29 9.652 1.727 1.335 1.00 0.00 O ATOM 433 CB MET A 29 9.751 -1.294 -0.859 1.00 0.00 C ATOM 434 CG MET A 29 10.969 -2.227 -0.663 1.00 0.00 C ATOM 435 SD MET A 29 12.622 -1.495 -0.905 1.00 0.00 S ATOM 436 CE MET A 29 13.050 -1.233 0.841 1.00 0.00 C ATOM 0 H MET A 29 7.528 -0.087 -0.531 1.00 0.00 H new ATOM 0 HA MET A 29 9.717 -0.997 1.228 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.896 -1.903 -1.153 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.964 -0.622 -1.690 1.00 0.00 H new ATOM 0 HG2 MET A 29 10.924 -2.635 0.347 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.867 -3.066 -1.351 1.00 0.00 H new ATOM 0 HE1 MET A 29 14.041 -0.785 0.909 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.319 -0.567 1.299 1.00 0.00 H new ATOM 0 HE3 MET A 29 13.047 -2.189 1.364 1.00 0.00 H new ATOM 446 N ASN A 30 10.820 1.314 -0.554 1.00 0.00 N ATOM 447 CA ASN A 30 11.457 2.617 -0.678 1.00 0.00 C ATOM 448 C ASN A 30 10.630 3.640 -1.441 1.00 0.00 C ATOM 449 O ASN A 30 10.650 4.823 -1.105 1.00 0.00 O ATOM 450 CB ASN A 30 12.928 2.526 -1.205 1.00 0.00 C ATOM 451 CG ASN A 30 13.132 1.736 -2.519 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.202 1.340 -3.229 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.443 1.498 -2.832 1.00 0.00 N ATOM 0 H ASN A 30 11.094 0.671 -1.297 1.00 0.00 H new ATOM 0 HA ASN A 30 11.513 2.997 0.342 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.303 3.539 -1.352 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.542 2.068 -0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.679 0.977 -3.677 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.184 1.841 -2.221 1.00 0.00 H new ATOM 460 N LYS A 31 9.926 3.196 -2.515 1.00 0.00 N ATOM 461 CA LYS A 31 9.386 4.067 -3.544 1.00 0.00 C ATOM 462 C LYS A 31 8.034 3.651 -4.063 1.00 0.00 C ATOM 463 O LYS A 31 7.470 4.424 -4.835 1.00 0.00 O ATOM 464 CB LYS A 31 10.343 4.181 -4.765 1.00 0.00 C ATOM 465 CG LYS A 31 11.575 5.070 -4.518 1.00 0.00 C ATOM 466 CD LYS A 31 11.309 6.566 -4.245 1.00 0.00 C ATOM 467 CE LYS A 31 10.987 7.429 -5.479 1.00 0.00 C ATOM 468 NZ LYS A 31 9.636 7.164 -6.030 1.00 0.00 N ATOM 0 H LYS A 31 9.726 2.209 -2.675 1.00 0.00 H new ATOM 0 HA LYS A 31 9.279 5.028 -3.040 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.679 3.182 -5.044 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.786 4.578 -5.614 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.124 4.662 -3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.229 4.994 -5.387 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.478 6.645 -3.544 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.185 6.986 -3.750 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.064 8.482 -5.210 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.733 7.242 -6.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.259 8.034 -6.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.696 6.420 -6.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.004 6.853 -5.265 1.00 0.00 H new ATOM 482 N LYS A 32 7.446 2.474 -3.707 1.00 0.00 N ATOM 483 CA LYS A 32 6.123 2.144 -4.186 1.00 0.00 C ATOM 484 C LYS A 32 5.365 1.447 -3.108 1.00 0.00 C ATOM 485 O LYS A 32 5.934 0.725 -2.293 1.00 0.00 O ATOM 486 CB LYS A 32 6.088 1.333 -5.503 1.00 0.00 C ATOM 487 CG LYS A 32 6.285 -0.186 -5.382 1.00 0.00 C ATOM 488 CD LYS A 32 6.249 -0.873 -6.743 1.00 0.00 C ATOM 489 CE LYS A 32 6.062 -2.392 -6.624 1.00 0.00 C ATOM 490 NZ LYS A 32 5.922 -3.020 -7.957 1.00 0.00 N ATOM 0 H LYS A 32 7.875 1.771 -3.105 1.00 0.00 H new ATOM 0 HA LYS A 32 5.646 3.091 -4.438 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.129 1.514 -5.989 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.860 1.725 -6.165 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.239 -0.391 -4.897 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.506 -0.604 -4.744 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.437 -0.455 -7.337 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.176 -0.664 -7.278 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.915 -2.826 -6.102 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.178 -2.606 -6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.797 -4.046 -7.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.094 -2.621 -8.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.777 -2.834 -8.520 1.00 0.00 H new HETATM 504 N ABA A 33 4.015 1.610 -3.162 1.00 0.00 N HETATM 505 CA ABA A 33 2.991 1.026 -2.330 1.00 0.00 C HETATM 506 C ABA A 33 2.758 -0.424 -2.702 1.00 0.00 C HETATM 507 O ABA A 33 2.652 -0.771 -3.877 1.00 0.00 O HETATM 508 CB ABA A 33 1.684 1.828 -2.504 1.00 0.00 C HETATM 509 CG ABA A 33 0.466 1.258 -1.766 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.671 1.227 -0.696 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.262 0.250 -2.126 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.401 1.892 -1.951 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.451 1.886 -3.567 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.854 2.848 -2.159 1.00 0.00 H new HETATM 0 HA ABA A 33 3.315 1.062 -1.290 1.00 0.00 H new ATOM 517 N ARG A 34 2.672 -1.289 -1.662 1.00 0.00 N ATOM 518 CA ARG A 34 2.428 -2.707 -1.767 1.00 0.00 C ATOM 519 C ARG A 34 1.183 -2.961 -0.954 1.00 0.00 C ATOM 520 O ARG A 34 0.520 -2.022 -0.513 1.00 0.00 O ATOM 521 CB ARG A 34 3.652 -3.533 -1.283 1.00 0.00 C ATOM 522 CG ARG A 34 3.982 -4.674 -2.258 1.00 0.00 C ATOM 523 CD ARG A 34 5.037 -5.669 -1.762 1.00 0.00 C ATOM 524 NE ARG A 34 6.329 -4.938 -1.525 1.00 0.00 N ATOM 525 CZ ARG A 34 7.549 -5.560 -1.505 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.674 -6.878 -1.835 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.654 -4.850 -1.136 1.00 0.00 N ATOM 0 H ARG A 34 2.779 -0.982 -0.695 1.00 0.00 H new ATOM 0 HA ARG A 34 2.281 -3.024 -2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.517 -2.878 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.447 -3.945 -0.295 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.065 -5.220 -2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.327 -4.240 -3.197 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.701 -6.146 -0.842 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.182 -6.461 -2.497 1.00 0.00 H new ATOM 0 HE ARG A 34 6.295 -3.930 -1.372 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.850 -7.417 -2.102 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.591 -7.324 -1.814 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.566 -3.867 -0.879 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.568 -5.302 -1.117 1.00 0.00 H new ATOM 541 N CYS A 35 0.830 -4.252 -0.738 1.00 0.00 N ATOM 542 CA CYS A 35 -0.342 -4.637 0.008 1.00 0.00 C ATOM 543 C CYS A 35 0.045 -5.886 0.735 1.00 0.00 C ATOM 544 O CYS A 35 0.797 -6.720 0.229 1.00 0.00 O ATOM 545 CB CYS A 35 -1.618 -4.815 -0.861 1.00 0.00 C ATOM 546 SG CYS A 35 -3.131 -4.209 -0.050 1.00 0.00 S ATOM 0 H CYS A 35 1.370 -5.043 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.634 -3.843 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.483 -4.287 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.741 -5.871 -1.102 1.00 0.00 H new ATOM 551 N TYR A 36 -0.453 -5.991 1.984 1.00 0.00 N ATOM 552 CA TYR A 36 0.042 -6.892 3.002 1.00 0.00 C ATOM 553 C TYR A 36 -1.159 -7.344 3.782 1.00 0.00 C ATOM 554 O TYR A 36 -1.293 -7.055 4.969 1.00 0.00 O ATOM 555 CB TYR A 36 1.043 -6.156 3.940 1.00 0.00 C ATOM 556 CG TYR A 36 2.403 -6.048 3.306 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.152 -7.194 2.981 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.965 -4.785 3.074 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.447 -7.070 2.456 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.254 -4.653 2.550 1.00 0.00 C ATOM 561 CZ TYR A 36 5.003 -5.798 2.254 1.00 0.00 C ATOM 562 OH TYR A 36 6.323 -5.671 1.772 1.00 0.00 O ATOM 0 H TYR A 36 -1.238 -5.424 2.306 1.00 0.00 H new ATOM 0 HA TYR A 36 0.571 -7.735 2.558 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.665 -5.159 4.169 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.121 -6.692 4.886 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.727 -8.175 3.137 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.392 -3.899 3.304 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.016 -7.954 2.207 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.670 -3.672 2.374 1.00 0.00 H new ATOM 0 HH TYR A 36 6.551 -4.722 1.688 1.00 0.00 H new ATOM 572 N SER A 37 -2.071 -8.085 3.106 1.00 0.00 N ATOM 573 CA SER A 37 -3.315 -8.580 3.658 1.00 0.00 C ATOM 574 C SER A 37 -3.058 -9.981 4.245 1.00 0.00 C ATOM 575 O SER A 37 -2.698 -10.053 5.450 1.00 0.00 O ATOM 576 CB SER A 37 -4.434 -8.625 2.585 1.00 0.00 C ATOM 577 OG SER A 37 -5.701 -8.942 3.153 1.00 0.00 O ATOM 578 OXT SER A 37 -3.172 -10.981 3.489 1.00 0.00 O ATOM 0 H SER A 37 -1.938 -8.353 2.131 1.00 0.00 H new ATOM 0 HA SER A 37 -3.659 -7.905 4.441 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.493 -7.660 2.081 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.180 -9.366 1.827 1.00 0.00 H new ATOM 0 HG SER A 37 -6.381 -8.960 2.447 1.00 0.00 H new TER 584 SER A 37