USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 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 1 PCA N :NH3+ 180:sc= -0.136 (180deg=-0.136) USER MOD Set 1.2: A 21 HIS : no HD1:sc= -0.484 X(o=-0.62,f=-0.18) USER MOD Single : A 3 THR OG1 : rot -150:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.029) 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 USER MOD Single : A 10 SER OG : rot 180:sc= 0 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 X(o=0,f=0.38) USER MOD Single : A 22 ASN : amide:sc=-0.00411 X(o=-0.0041,f=-0.42) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.539 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.144 K(o=0.14,f=-2.8!) USER MOD Single : A 31 LYS NZ :NH3+ 172:sc=-0.000907 (180deg=-0.0613) 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 Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -3.725 -7.942 -6.106 1.00 0.00 N HETATM 2 CA PCA A 1 -3.256 -8.154 -4.767 1.00 0.00 C HETATM 3 CB PCA A 1 -2.774 -9.623 -4.772 1.00 0.00 C HETATM 4 CG PCA A 1 -3.548 -10.293 -5.920 1.00 0.00 C HETATM 5 CD PCA A 1 -3.883 -9.107 -6.774 1.00 0.00 C HETATM 6 OE PCA A 1 -4.253 -9.200 -7.943 1.00 0.00 O HETATM 7 C PCA A 1 -2.173 -7.176 -4.378 1.00 0.00 C HETATM 8 O PCA A 1 -1.783 -7.100 -3.215 1.00 0.00 O HETATM 0 H2 PCA A 1 -4.467 -8.636 -6.328 1.00 0.00 H new HETATM 0 HA PCA A 1 -4.030 -7.983 -4.018 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -1.698 -9.685 -4.933 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -2.982 -10.110 -3.819 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.942 -11.026 -6.453 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.440 -10.812 -5.568 1.00 0.00 H new ATOM 15 N PHE A 2 -1.652 -6.419 -5.383 1.00 0.00 N ATOM 16 CA PHE A 2 -0.529 -5.515 -5.273 1.00 0.00 C ATOM 17 C PHE A 2 -0.990 -4.163 -5.759 1.00 0.00 C ATOM 18 O PHE A 2 -1.991 -4.048 -6.467 1.00 0.00 O ATOM 19 CB PHE A 2 0.670 -5.979 -6.149 1.00 0.00 C ATOM 20 CG PHE A 2 1.148 -7.333 -5.694 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.821 -7.478 -4.468 1.00 0.00 C ATOM 22 CD2 PHE A 2 0.908 -8.477 -6.478 1.00 0.00 C ATOM 23 CE1 PHE A 2 2.242 -8.740 -4.032 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.328 -9.739 -6.043 1.00 0.00 C ATOM 25 CZ PHE A 2 1.995 -9.871 -4.820 1.00 0.00 C ATOM 0 H PHE A 2 -2.040 -6.442 -6.326 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.193 -5.485 -4.236 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.370 -6.023 -7.196 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.482 -5.256 -6.080 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.015 -6.608 -3.857 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.395 -8.380 -7.424 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.757 -8.841 -3.088 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.137 -10.611 -6.651 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.319 -10.845 -4.484 1.00 0.00 H new ATOM 35 N THR A 3 -0.221 -3.104 -5.390 1.00 0.00 N ATOM 36 CA THR A 3 -0.384 -1.732 -5.826 1.00 0.00 C ATOM 37 C THR A 3 0.958 -1.356 -6.429 1.00 0.00 C ATOM 38 O THR A 3 1.982 -1.961 -6.109 1.00 0.00 O ATOM 39 CB THR A 3 -0.801 -0.792 -4.689 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.079 -1.040 -3.492 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.297 -0.977 -4.379 1.00 0.00 C ATOM 0 H THR A 3 0.563 -3.213 -4.747 1.00 0.00 H new ATOM 0 HA THR A 3 -1.195 -1.636 -6.548 1.00 0.00 H new ATOM 0 HB THR A 3 -0.587 0.222 -5.027 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.637 -0.811 -2.720 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.587 -0.306 -3.570 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.884 -0.748 -5.268 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.481 -2.008 -4.079 1.00 0.00 H new ATOM 49 N ASN A 4 0.969 -0.341 -7.329 1.00 0.00 N ATOM 50 CA ASN A 4 2.149 0.115 -8.031 1.00 0.00 C ATOM 51 C ASN A 4 2.048 1.617 -8.132 1.00 0.00 C ATOM 52 O ASN A 4 2.205 2.206 -9.201 1.00 0.00 O ATOM 53 CB ASN A 4 2.355 -0.582 -9.419 1.00 0.00 C ATOM 54 CG ASN A 4 1.096 -0.628 -10.314 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.173 -1.412 -10.067 1.00 0.00 O ATOM 56 ND2 ASN A 4 1.086 0.222 -11.387 1.00 0.00 N ATOM 0 H ASN A 4 0.129 0.181 -7.578 1.00 0.00 H new ATOM 0 HA ASN A 4 3.043 -0.165 -7.474 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.147 -0.062 -9.957 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.701 -1.602 -9.250 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.291 0.227 -12.026 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.873 0.850 -11.547 1.00 0.00 H new ATOM 63 N VAL A 5 1.821 2.275 -6.957 1.00 0.00 N ATOM 64 CA VAL A 5 1.834 3.720 -6.749 1.00 0.00 C ATOM 65 C VAL A 5 3.234 4.089 -6.271 1.00 0.00 C ATOM 66 O VAL A 5 4.122 3.241 -6.251 1.00 0.00 O ATOM 67 CB VAL A 5 0.743 4.176 -5.763 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.292 5.624 -6.062 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.459 3.215 -5.864 1.00 0.00 C ATOM 0 H VAL A 5 1.615 1.767 -6.097 1.00 0.00 H new ATOM 0 HA VAL A 5 1.604 4.238 -7.680 1.00 0.00 H new ATOM 0 HB VAL A 5 1.150 4.156 -4.752 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.479 5.919 -5.350 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.145 6.297 -5.973 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.109 5.679 -7.074 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.237 3.531 -5.169 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.853 3.230 -6.880 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.138 2.204 -5.615 1.00 0.00 H new ATOM 79 N SER A 6 3.463 5.363 -5.866 1.00 0.00 N ATOM 80 CA SER A 6 4.696 5.840 -5.267 1.00 0.00 C ATOM 81 C SER A 6 4.393 6.212 -3.841 1.00 0.00 C ATOM 82 O SER A 6 3.420 6.914 -3.565 1.00 0.00 O ATOM 83 CB SER A 6 5.367 7.013 -6.036 1.00 0.00 C ATOM 84 OG SER A 6 4.441 8.022 -6.436 1.00 0.00 O ATOM 0 H SER A 6 2.760 6.096 -5.958 1.00 0.00 H new ATOM 0 HA SER A 6 5.433 5.039 -5.315 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.134 7.462 -5.405 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.871 6.620 -6.919 1.00 0.00 H new ATOM 0 HG SER A 6 4.918 8.733 -6.912 1.00 0.00 H new ATOM 90 N CYS A 7 5.255 5.733 -2.904 1.00 0.00 N ATOM 91 CA CYS A 7 5.123 5.991 -1.473 1.00 0.00 C ATOM 92 C CYS A 7 6.148 7.004 -1.013 1.00 0.00 C ATOM 93 O CYS A 7 7.088 7.335 -1.736 1.00 0.00 O ATOM 94 CB CYS A 7 5.160 4.698 -0.593 1.00 0.00 C ATOM 95 SG CYS A 7 6.798 3.932 -0.230 1.00 0.00 S ATOM 0 H CYS A 7 6.062 5.154 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 7 4.127 6.411 -1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.684 4.931 0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.542 3.945 -1.083 1.00 0.00 H new ATOM 100 N THR A 8 5.984 7.464 0.253 1.00 0.00 N ATOM 101 CA THR A 8 6.941 8.252 1.006 1.00 0.00 C ATOM 102 C THR A 8 7.015 7.591 2.368 1.00 0.00 C ATOM 103 O THR A 8 8.099 7.264 2.849 1.00 0.00 O ATOM 104 CB THR A 8 6.619 9.753 1.100 1.00 0.00 C ATOM 105 OG1 THR A 8 5.241 10.009 1.373 1.00 0.00 O ATOM 106 CG2 THR A 8 7.006 10.436 -0.230 1.00 0.00 C ATOM 0 H THR A 8 5.134 7.276 0.785 1.00 0.00 H new ATOM 0 HA THR A 8 7.901 8.256 0.490 1.00 0.00 H new ATOM 0 HB THR A 8 7.194 10.157 1.933 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.092 10.976 1.424 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.781 11.501 -0.171 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.072 10.300 -0.412 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.439 9.990 -1.047 1.00 0.00 H new ATOM 114 N THR A 9 5.832 7.394 3.013 1.00 0.00 N ATOM 115 CA THR A 9 5.662 6.842 4.344 1.00 0.00 C ATOM 116 C THR A 9 4.796 5.606 4.231 1.00 0.00 C ATOM 117 O THR A 9 4.002 5.465 3.300 1.00 0.00 O ATOM 118 CB THR A 9 5.049 7.847 5.335 1.00 0.00 C ATOM 119 OG1 THR A 9 3.874 8.484 4.829 1.00 0.00 O ATOM 120 CG2 THR A 9 6.098 8.931 5.662 1.00 0.00 C ATOM 0 H THR A 9 4.941 7.635 2.579 1.00 0.00 H new ATOM 0 HA THR A 9 6.644 6.592 4.745 1.00 0.00 H new ATOM 0 HB THR A 9 4.760 7.287 6.224 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.527 9.109 5.499 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.673 9.649 6.364 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.977 8.464 6.107 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.386 9.447 4.746 1.00 0.00 H new ATOM 128 N SER A 10 4.918 4.701 5.246 1.00 0.00 N ATOM 129 CA SER A 10 4.020 3.595 5.550 1.00 0.00 C ATOM 130 C SER A 10 2.938 4.060 6.515 1.00 0.00 C ATOM 131 O SER A 10 2.933 3.699 7.690 1.00 0.00 O ATOM 132 CB SER A 10 4.772 2.366 6.122 1.00 0.00 C ATOM 133 OG SER A 10 5.726 1.892 5.181 1.00 0.00 O ATOM 0 H SER A 10 5.699 4.745 5.900 1.00 0.00 H new ATOM 0 HA SER A 10 3.560 3.275 4.615 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.272 2.637 7.052 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.062 1.575 6.361 1.00 0.00 H new ATOM 0 HG SER A 10 6.196 1.117 5.554 1.00 0.00 H new ATOM 139 N LYS A 11 1.992 4.873 5.977 1.00 0.00 N ATOM 140 CA LYS A 11 0.856 5.491 6.641 1.00 0.00 C ATOM 141 C LYS A 11 -0.088 5.932 5.541 1.00 0.00 C ATOM 142 O LYS A 11 -1.305 5.834 5.692 1.00 0.00 O ATOM 143 CB LYS A 11 1.164 6.705 7.575 1.00 0.00 C ATOM 144 CG LYS A 11 1.630 6.301 8.985 1.00 0.00 C ATOM 145 CD LYS A 11 1.574 7.449 10.003 1.00 0.00 C ATOM 146 CE LYS A 11 1.877 6.983 11.433 1.00 0.00 C ATOM 147 NZ LYS A 11 1.738 8.100 12.397 1.00 0.00 N ATOM 0 H LYS A 11 2.023 5.122 4.988 1.00 0.00 H new ATOM 0 HA LYS A 11 0.443 4.745 7.320 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.933 7.322 7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.269 7.322 7.661 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.009 5.479 9.342 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.652 5.927 8.928 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.290 8.219 9.716 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.585 7.907 9.975 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.199 6.175 11.707 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.889 6.580 11.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.948 7.759 13.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.403 8.860 12.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.765 8.467 12.365 1.00 0.00 H new ATOM 161 N GLU A 12 0.474 6.418 4.392 1.00 0.00 N ATOM 162 CA GLU A 12 -0.151 6.863 3.149 1.00 0.00 C ATOM 163 C GLU A 12 -0.898 5.786 2.362 1.00 0.00 C ATOM 164 O GLU A 12 -1.780 6.074 1.554 1.00 0.00 O ATOM 165 CB GLU A 12 0.983 7.446 2.253 1.00 0.00 C ATOM 166 CG GLU A 12 0.628 8.698 1.427 1.00 0.00 C ATOM 167 CD GLU A 12 -0.184 8.353 0.180 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.342 7.592 -0.678 1.00 0.00 O ATOM 169 OE2 GLU A 12 -1.338 8.845 0.066 1.00 0.00 O ATOM 0 H GLU A 12 1.488 6.509 4.329 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.915 7.591 3.423 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.833 7.687 2.891 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.312 6.666 1.567 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.061 9.392 2.047 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.545 9.209 1.132 1.00 0.00 H new HETATM 176 N ABA A 13 -0.515 4.506 2.605 1.00 0.00 N HETATM 177 CA ABA A 13 -0.841 3.326 1.819 1.00 0.00 C HETATM 178 C ABA A 13 -2.052 2.551 2.314 1.00 0.00 C HETATM 179 O ABA A 13 -2.370 1.480 1.799 1.00 0.00 O HETATM 180 CB ABA A 13 0.362 2.358 1.822 1.00 0.00 C HETATM 181 CG ABA A 13 1.690 3.046 1.468 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.897 3.832 2.194 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.620 3.482 0.471 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.496 2.313 1.487 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.175 1.554 1.110 1.00 0.00 H new HETATM 0 HB2 ABA A 13 0.449 1.899 2.807 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.078 3.700 0.823 1.00 0.00 H new ATOM 189 N TRP A 14 -2.757 3.105 3.336 1.00 0.00 N ATOM 190 CA TRP A 14 -3.954 2.595 3.989 1.00 0.00 C ATOM 191 C TRP A 14 -5.214 2.926 3.215 1.00 0.00 C ATOM 192 O TRP A 14 -6.166 2.152 3.244 1.00 0.00 O ATOM 193 CB TRP A 14 -4.059 3.172 5.428 1.00 0.00 C ATOM 194 CG TRP A 14 -3.421 2.289 6.477 1.00 0.00 C ATOM 195 CD1 TRP A 14 -4.120 1.558 7.386 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.035 1.924 6.643 1.00 0.00 C ATOM 197 NE1 TRP A 14 -3.278 0.758 8.112 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.990 0.972 7.686 1.00 0.00 C ATOM 199 CE3 TRP A 14 -0.876 2.303 5.975 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.788 0.396 8.082 1.00 0.00 C ATOM 201 CZ3 TRP A 14 0.329 1.697 6.354 1.00 0.00 C ATOM 202 CH2 TRP A 14 0.376 0.771 7.404 1.00 0.00 C ATOM 0 H TRP A 14 -2.464 3.992 3.745 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.865 1.509 4.027 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.586 4.154 5.453 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.110 3.318 5.677 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.191 1.602 7.517 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.561 0.110 8.847 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.904 3.042 5.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.754 -0.320 8.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.238 1.948 5.827 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.323 0.341 7.694 1.00 0.00 H new ATOM 213 N SER A 15 -5.229 4.074 2.479 1.00 0.00 N ATOM 214 CA SER A 15 -6.304 4.527 1.613 1.00 0.00 C ATOM 215 C SER A 15 -6.128 4.009 0.197 1.00 0.00 C ATOM 216 O SER A 15 -6.991 4.237 -0.646 1.00 0.00 O ATOM 217 CB SER A 15 -6.443 6.081 1.636 1.00 0.00 C ATOM 218 OG SER A 15 -5.215 6.754 1.361 1.00 0.00 O ATOM 0 H SER A 15 -4.443 4.724 2.490 1.00 0.00 H new ATOM 0 HA SER A 15 -7.233 4.112 2.003 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.190 6.385 0.902 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.811 6.393 2.613 1.00 0.00 H new ATOM 0 HG SER A 15 -5.360 7.723 1.386 1.00 0.00 H new ATOM 224 N VAL A 16 -5.000 3.283 -0.075 1.00 0.00 N ATOM 225 CA VAL A 16 -4.686 2.645 -1.342 1.00 0.00 C ATOM 226 C VAL A 16 -5.083 1.184 -1.291 1.00 0.00 C ATOM 227 O VAL A 16 -5.458 0.630 -2.320 1.00 0.00 O ATOM 228 CB VAL A 16 -3.223 2.827 -1.755 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.045 2.461 -3.244 1.00 0.00 C ATOM 230 CG2 VAL A 16 -2.804 4.298 -1.523 1.00 0.00 C ATOM 0 H VAL A 16 -4.273 3.136 0.626 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.269 3.141 -2.118 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.594 2.170 -1.154 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.001 2.593 -3.529 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.335 1.422 -3.400 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.673 3.109 -3.856 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.763 4.430 -1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.436 4.955 -2.121 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.918 4.547 -0.468 1.00 0.00 H new ATOM 240 N CYS A 17 -5.061 0.522 -0.093 1.00 0.00 N ATOM 241 CA CYS A 17 -5.514 -0.855 0.084 1.00 0.00 C ATOM 242 C CYS A 17 -7.031 -1.001 0.217 1.00 0.00 C ATOM 243 O CYS A 17 -7.554 -2.098 0.032 1.00 0.00 O ATOM 244 CB CYS A 17 -4.834 -1.523 1.310 1.00 0.00 C ATOM 245 SG CYS A 17 -3.129 -2.039 0.953 1.00 0.00 S ATOM 0 H CYS A 17 -4.723 0.950 0.769 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.218 -1.362 -0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.833 -0.825 2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.417 -2.391 1.619 1.00 0.00 H new ATOM 250 N GLN A 18 -7.768 0.107 0.530 1.00 0.00 N ATOM 251 CA GLN A 18 -9.225 0.158 0.650 1.00 0.00 C ATOM 252 C GLN A 18 -9.879 0.491 -0.676 1.00 0.00 C ATOM 253 O GLN A 18 -10.962 -0.009 -0.980 1.00 0.00 O ATOM 254 CB GLN A 18 -9.718 1.205 1.687 1.00 0.00 C ATOM 255 CG GLN A 18 -9.248 0.901 3.117 1.00 0.00 C ATOM 256 CD GLN A 18 -9.650 2.026 4.079 1.00 0.00 C ATOM 257 OE1 GLN A 18 -8.789 2.728 4.625 1.00 0.00 O ATOM 258 NE2 GLN A 18 -10.991 2.187 4.291 1.00 0.00 N ATOM 0 H GLN A 18 -7.331 1.011 0.708 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.512 -0.838 0.986 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.361 2.193 1.395 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.807 1.241 1.669 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.680 -0.041 3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.165 0.777 3.129 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.659 1.581 3.815 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.323 2.914 4.925 1.00 0.00 H new ATOM 267 N ARG A 19 -9.216 1.364 -1.492 1.00 0.00 N ATOM 268 CA ARG A 19 -9.689 1.874 -2.781 1.00 0.00 C ATOM 269 C ARG A 19 -9.486 0.907 -3.934 1.00 0.00 C ATOM 270 O ARG A 19 -10.148 1.008 -4.966 1.00 0.00 O ATOM 271 CB ARG A 19 -9.170 3.311 -3.079 1.00 0.00 C ATOM 272 CG ARG A 19 -7.743 3.475 -3.642 1.00 0.00 C ATOM 273 CD ARG A 19 -7.673 3.579 -5.174 1.00 0.00 C ATOM 274 NE ARG A 19 -8.419 4.809 -5.613 1.00 0.00 N ATOM 275 CZ ARG A 19 -8.608 5.144 -6.927 1.00 0.00 C ATOM 276 NH1 ARG A 19 -8.018 4.428 -7.926 1.00 0.00 N ATOM 277 NH2 ARG A 19 -9.409 6.205 -7.238 1.00 0.00 N ATOM 0 H ARG A 19 -8.300 1.737 -1.243 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.771 1.959 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.860 3.773 -3.785 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.229 3.884 -2.153 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.295 4.369 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.139 2.627 -3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.635 3.631 -5.501 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.108 2.691 -5.632 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.803 5.424 -4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.425 3.629 -7.700 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.169 4.691 -8.900 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.859 6.739 -6.495 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.557 6.464 -8.214 1.00 0.00 H new ATOM 291 N LEU A 20 -8.558 -0.072 -3.747 1.00 0.00 N ATOM 292 CA LEU A 20 -8.265 -1.193 -4.621 1.00 0.00 C ATOM 293 C LEU A 20 -9.127 -2.377 -4.246 1.00 0.00 C ATOM 294 O LEU A 20 -10.001 -2.795 -5.004 1.00 0.00 O ATOM 295 CB LEU A 20 -6.764 -1.577 -4.525 1.00 0.00 C ATOM 296 CG LEU A 20 -5.897 -1.077 -5.701 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.202 -1.825 -7.014 1.00 0.00 C ATOM 298 CD2 LEU A 20 -5.925 0.451 -5.890 1.00 0.00 C ATOM 0 H LEU A 20 -7.965 -0.079 -2.917 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.484 -0.902 -5.648 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.359 -1.177 -3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.683 -2.662 -4.467 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.872 -1.319 -5.420 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.567 -1.437 -7.810 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.007 -2.889 -6.880 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.249 -1.679 -7.281 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.293 0.725 -6.734 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.948 0.775 -6.082 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.555 0.936 -4.987 1.00 0.00 H new ATOM 310 N HIS A 21 -8.854 -2.945 -3.040 1.00 0.00 N ATOM 311 CA HIS A 21 -9.453 -4.145 -2.502 1.00 0.00 C ATOM 312 C HIS A 21 -10.485 -3.739 -1.472 1.00 0.00 C ATOM 313 O HIS A 21 -11.490 -3.113 -1.807 1.00 0.00 O ATOM 314 CB HIS A 21 -8.348 -5.064 -1.907 1.00 0.00 C ATOM 315 CG HIS A 21 -7.267 -5.351 -2.916 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.411 -6.202 -3.991 1.00 0.00 N ATOM 317 CD2 HIS A 21 -6.028 -4.800 -3.044 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.260 -6.125 -4.706 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.392 -5.287 -4.170 1.00 0.00 N ATOM 0 H HIS A 21 -8.170 -2.538 -2.402 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.953 -4.719 -3.282 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.911 -4.588 -1.029 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.793 -6.001 -1.573 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.601 -4.081 -2.360 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.075 -6.685 -5.611 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.460 -5.052 -4.511 1.00 0.00 H new ATOM 327 N ASN A 22 -10.233 -4.100 -0.194 1.00 0.00 N ATOM 328 CA ASN A 22 -11.102 -3.850 0.940 1.00 0.00 C ATOM 329 C ASN A 22 -10.361 -4.329 2.168 1.00 0.00 C ATOM 330 O ASN A 22 -10.838 -5.195 2.901 1.00 0.00 O ATOM 331 CB ASN A 22 -12.557 -4.452 0.857 1.00 0.00 C ATOM 332 CG ASN A 22 -12.639 -5.960 0.518 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.307 -6.386 -0.595 1.00 0.00 O ATOM 334 ND2 ASN A 22 -13.120 -6.772 1.508 1.00 0.00 N ATOM 0 H ASN A 22 -9.379 -4.593 0.069 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.307 -2.780 0.968 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -13.055 -4.285 1.812 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.118 -3.898 0.104 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.217 -7.774 1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.381 -6.376 2.411 1.00 0.00 H new ATOM 341 N THR A 23 -9.149 -3.770 2.422 1.00 0.00 N ATOM 342 CA THR A 23 -8.327 -4.136 3.562 1.00 0.00 C ATOM 343 C THR A 23 -7.647 -2.859 3.978 1.00 0.00 C ATOM 344 O THR A 23 -7.811 -1.827 3.334 1.00 0.00 O ATOM 345 CB THR A 23 -7.397 -5.330 3.283 1.00 0.00 C ATOM 346 OG1 THR A 23 -7.112 -6.075 4.457 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.075 -4.986 2.566 1.00 0.00 C ATOM 0 H THR A 23 -8.731 -3.053 1.829 1.00 0.00 H new ATOM 0 HA THR A 23 -8.916 -4.526 4.392 1.00 0.00 H new ATOM 0 HB THR A 23 -7.977 -5.936 2.587 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.520 -6.824 4.234 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.494 -5.896 2.418 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.293 -4.533 1.599 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.503 -4.286 3.174 1.00 0.00 H new ATOM 355 N SER A 24 -6.856 -2.898 5.075 1.00 0.00 N ATOM 356 CA SER A 24 -6.208 -1.732 5.652 1.00 0.00 C ATOM 357 C SER A 24 -4.740 -2.021 5.812 1.00 0.00 C ATOM 358 O SER A 24 -3.940 -1.104 5.958 1.00 0.00 O ATOM 359 CB SER A 24 -6.807 -1.308 7.021 1.00 0.00 C ATOM 360 OG SER A 24 -8.184 -0.984 6.890 1.00 0.00 O ATOM 0 H SER A 24 -6.657 -3.761 5.581 1.00 0.00 H new ATOM 0 HA SER A 24 -6.375 -0.899 4.970 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.686 -2.116 7.742 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.262 -0.448 7.411 1.00 0.00 H new ATOM 0 HG SER A 24 -8.543 -0.721 7.763 1.00 0.00 H new ATOM 366 N ARG A 25 -4.331 -3.321 5.758 1.00 0.00 N ATOM 367 CA ARG A 25 -2.992 -3.807 6.048 1.00 0.00 C ATOM 368 C ARG A 25 -2.277 -3.895 4.724 1.00 0.00 C ATOM 369 O ARG A 25 -2.694 -4.572 3.787 1.00 0.00 O ATOM 370 CB ARG A 25 -2.945 -5.156 6.835 1.00 0.00 C ATOM 371 CG ARG A 25 -4.245 -5.974 6.792 1.00 0.00 C ATOM 372 CD ARG A 25 -5.258 -5.524 7.864 1.00 0.00 C ATOM 373 NE ARG A 25 -6.640 -5.808 7.357 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.769 -5.639 8.113 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.685 -5.277 9.425 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.993 -5.836 7.541 1.00 0.00 N ATOM 0 H ARG A 25 -4.969 -4.073 5.498 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.499 -3.112 6.728 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.135 -5.766 6.434 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.700 -4.945 7.876 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.698 -5.879 5.805 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.012 -7.029 6.936 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.081 -6.054 8.800 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.142 -4.461 8.073 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.745 -6.144 6.400 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.772 -5.128 9.856 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.535 -5.155 9.976 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.060 -6.106 6.560 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.841 -5.713 8.095 1.00 0.00 H new ATOM 390 N GLY A 26 -1.200 -3.090 4.658 1.00 0.00 N ATOM 391 CA GLY A 26 -0.482 -2.743 3.468 1.00 0.00 C ATOM 392 C GLY A 26 0.361 -1.581 3.854 1.00 0.00 C ATOM 393 O GLY A 26 -0.119 -0.636 4.474 1.00 0.00 O ATOM 0 H GLY A 26 -0.805 -2.653 5.491 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.129 -3.575 3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.163 -2.485 2.657 1.00 0.00 H new ATOM 397 N LYS A 27 1.667 -1.652 3.495 1.00 0.00 N ATOM 398 CA LYS A 27 2.720 -0.752 3.902 1.00 0.00 C ATOM 399 C LYS A 27 3.371 -0.362 2.609 1.00 0.00 C ATOM 400 O LYS A 27 2.691 -0.245 1.591 1.00 0.00 O ATOM 401 CB LYS A 27 3.729 -1.407 4.891 1.00 0.00 C ATOM 402 CG LYS A 27 3.051 -1.968 6.154 1.00 0.00 C ATOM 403 CD LYS A 27 4.022 -2.404 7.264 1.00 0.00 C ATOM 404 CE LYS A 27 4.699 -1.227 7.981 1.00 0.00 C ATOM 405 NZ LYS A 27 5.545 -1.703 9.100 1.00 0.00 N ATOM 0 H LYS A 27 2.010 -2.389 2.878 1.00 0.00 H new ATOM 0 HA LYS A 27 2.335 0.103 4.458 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.259 -2.212 4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.475 -0.668 5.183 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.378 -1.211 6.556 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.437 -2.823 5.871 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.480 -3.002 7.996 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.789 -3.047 6.833 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.309 -0.667 7.272 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.940 -0.542 8.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.991 -0.889 9.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.956 -2.217 9.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.282 -2.338 8.732 1.00 0.00 H new ATOM 419 N CYS A 28 4.708 -0.138 2.602 1.00 0.00 N ATOM 420 CA CYS A 28 5.389 0.335 1.418 1.00 0.00 C ATOM 421 C CYS A 28 6.803 -0.153 1.518 1.00 0.00 C ATOM 422 O CYS A 28 7.204 -0.750 2.516 1.00 0.00 O ATOM 423 CB CYS A 28 5.200 1.901 1.250 1.00 0.00 C ATOM 424 SG CYS A 28 6.519 3.117 1.608 1.00 0.00 S ATOM 0 H CYS A 28 5.315 -0.283 3.409 1.00 0.00 H new ATOM 0 HA CYS A 28 4.970 -0.062 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.903 2.066 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.350 2.177 1.874 1.00 0.00 H new ATOM 429 N MET A 29 7.595 0.095 0.440 1.00 0.00 N ATOM 430 CA MET A 29 8.958 -0.361 0.268 1.00 0.00 C ATOM 431 C MET A 29 9.837 0.856 0.444 1.00 0.00 C ATOM 432 O MET A 29 9.691 1.592 1.419 1.00 0.00 O ATOM 433 CB MET A 29 9.121 -1.083 -1.099 1.00 0.00 C ATOM 434 CG MET A 29 10.286 -2.089 -1.138 1.00 0.00 C ATOM 435 SD MET A 29 10.497 -2.892 -2.754 1.00 0.00 S ATOM 436 CE MET A 29 11.940 -3.876 -2.264 1.00 0.00 C ATOM 0 H MET A 29 7.265 0.644 -0.354 1.00 0.00 H new ATOM 0 HA MET A 29 9.250 -1.110 1.004 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.194 -1.606 -1.335 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.273 -0.336 -1.878 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.209 -1.574 -0.874 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.120 -2.854 -0.380 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.274 -4.478 -3.109 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.745 -3.211 -1.952 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.669 -4.531 -1.436 1.00 0.00 H new ATOM 446 N ASN A 30 10.758 1.117 -0.517 1.00 0.00 N ATOM 447 CA ASN A 30 11.593 2.303 -0.599 1.00 0.00 C ATOM 448 C ASN A 30 10.906 3.468 -1.293 1.00 0.00 C ATOM 449 O ASN A 30 11.030 4.614 -0.864 1.00 0.00 O ATOM 450 CB ASN A 30 13.014 2.014 -1.194 1.00 0.00 C ATOM 451 CG ASN A 30 13.054 1.331 -2.582 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.069 0.799 -3.103 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.283 1.349 -3.187 1.00 0.00 N ATOM 0 H ASN A 30 10.933 0.466 -1.282 1.00 0.00 H new ATOM 0 HA ASN A 30 11.752 2.613 0.434 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.554 2.958 -1.262 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.558 1.386 -0.489 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.408 0.913 -4.100 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.073 1.799 -2.724 1.00 0.00 H new ATOM 460 N LYS A 31 10.195 3.177 -2.412 1.00 0.00 N ATOM 461 CA LYS A 31 9.719 4.159 -3.362 1.00 0.00 C ATOM 462 C LYS A 31 8.348 3.811 -3.900 1.00 0.00 C ATOM 463 O LYS A 31 7.878 4.514 -4.794 1.00 0.00 O ATOM 464 CB LYS A 31 10.671 4.255 -4.592 1.00 0.00 C ATOM 465 CG LYS A 31 12.078 4.796 -4.274 1.00 0.00 C ATOM 466 CD LYS A 31 13.030 4.784 -5.482 1.00 0.00 C ATOM 467 CE LYS A 31 12.670 5.765 -6.611 1.00 0.00 C ATOM 468 NZ LYS A 31 12.702 7.170 -6.138 1.00 0.00 N ATOM 0 H LYS A 31 9.942 2.222 -2.666 1.00 0.00 H new ATOM 0 HA LYS A 31 9.681 5.103 -2.818 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.769 3.265 -5.037 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.210 4.898 -5.342 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.990 5.817 -3.901 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.514 4.200 -3.472 1.00 0.00 H new ATOM 0 HD2 LYS A 31 14.037 5.011 -5.133 1.00 0.00 H new ATOM 0 HD3 LYS A 31 13.056 3.775 -5.894 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.369 5.642 -7.438 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.677 5.531 -6.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.589 7.812 -6.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.927 7.326 -5.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.612 7.359 -5.671 1.00 0.00 H new ATOM 482 N LYS A 32 7.659 2.735 -3.425 1.00 0.00 N ATOM 483 CA LYS A 32 6.416 2.309 -4.034 1.00 0.00 C ATOM 484 C LYS A 32 5.506 1.793 -2.972 1.00 0.00 C ATOM 485 O LYS A 32 5.953 1.351 -1.916 1.00 0.00 O ATOM 486 CB LYS A 32 6.575 1.276 -5.169 1.00 0.00 C ATOM 487 CG LYS A 32 6.975 -0.147 -4.755 1.00 0.00 C ATOM 488 CD LYS A 32 7.298 -1.010 -5.976 1.00 0.00 C ATOM 489 CE LYS A 32 7.580 -2.472 -5.614 1.00 0.00 C ATOM 490 NZ LYS A 32 7.900 -3.269 -6.819 1.00 0.00 N ATOM 0 H LYS A 32 7.958 2.169 -2.631 1.00 0.00 H new ATOM 0 HA LYS A 32 5.989 3.187 -4.518 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.632 1.220 -5.713 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.324 1.650 -5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.842 -0.106 -4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.165 -0.604 -4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.463 -0.969 -6.675 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.165 -0.594 -6.490 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.411 -2.521 -4.911 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.712 -2.899 -5.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.086 -4.255 -6.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.096 -3.240 -7.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.743 -2.874 -7.283 1.00 0.00 H new HETATM 504 N ABA A 33 4.174 1.810 -3.261 1.00 0.00 N HETATM 505 CA ABA A 33 3.100 1.392 -2.392 1.00 0.00 C HETATM 506 C ABA A 33 2.873 -0.090 -2.585 1.00 0.00 C HETATM 507 O ABA A 33 3.026 -0.606 -3.690 1.00 0.00 O HETATM 508 CB ABA A 33 1.840 2.223 -2.729 1.00 0.00 C HETATM 509 CG ABA A 33 0.633 1.982 -1.828 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.894 2.224 -0.798 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.336 0.935 -1.890 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.194 2.614 -2.151 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.551 2.011 -3.758 1.00 0.00 H new HETATM 0 HB2 ABA A 33 2.101 3.280 -2.683 1.00 0.00 H new HETATM 0 HA ABA A 33 3.344 1.562 -1.343 1.00 0.00 H new ATOM 517 N ARG A 34 2.531 -0.799 -1.482 1.00 0.00 N ATOM 518 CA ARG A 34 2.374 -2.236 -1.443 1.00 0.00 C ATOM 519 C ARG A 34 1.125 -2.512 -0.651 1.00 0.00 C ATOM 520 O ARG A 34 0.548 -1.613 -0.040 1.00 0.00 O ATOM 521 CB ARG A 34 3.633 -2.931 -0.854 1.00 0.00 C ATOM 522 CG ARG A 34 4.233 -3.955 -1.828 1.00 0.00 C ATOM 523 CD ARG A 34 5.588 -4.495 -1.352 1.00 0.00 C ATOM 524 NE ARG A 34 6.105 -5.509 -2.337 1.00 0.00 N ATOM 525 CZ ARG A 34 5.758 -6.835 -2.325 1.00 0.00 C ATOM 526 NH1 ARG A 34 4.903 -7.335 -1.385 1.00 0.00 N ATOM 527 NH2 ARG A 34 6.280 -7.671 -3.270 1.00 0.00 N ATOM 0 H ARG A 34 2.356 -0.355 -0.580 1.00 0.00 H new ATOM 0 HA ARG A 34 2.273 -2.651 -2.446 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.383 -2.178 -0.612 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.369 -3.429 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.538 -4.785 -1.951 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.354 -3.492 -2.808 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.301 -3.677 -1.250 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.483 -4.951 -0.367 1.00 0.00 H new ATOM 0 HE ARG A 34 6.753 -5.190 -3.057 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.510 -6.718 -0.674 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.658 -8.325 -1.394 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.921 -7.307 -3.975 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.029 -8.660 -3.271 1.00 0.00 H new ATOM 541 N CYS A 35 0.669 -3.791 -0.668 1.00 0.00 N ATOM 542 CA CYS A 35 -0.518 -4.232 0.017 1.00 0.00 C ATOM 543 C CYS A 35 -0.195 -5.625 0.472 1.00 0.00 C ATOM 544 O CYS A 35 0.430 -6.411 -0.239 1.00 0.00 O ATOM 545 CB CYS A 35 -1.825 -4.135 -0.822 1.00 0.00 C ATOM 546 SG CYS A 35 -3.322 -3.927 0.203 1.00 0.00 S ATOM 0 H CYS A 35 1.143 -4.539 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.753 -3.574 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.745 -3.295 -1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.929 -5.036 -1.427 1.00 0.00 H new ATOM 551 N TYR A 36 -0.603 -5.916 1.724 1.00 0.00 N ATOM 552 CA TYR A 36 -0.159 -7.031 2.528 1.00 0.00 C ATOM 553 C TYR A 36 -1.406 -7.603 3.156 1.00 0.00 C ATOM 554 O TYR A 36 -1.651 -7.445 4.351 1.00 0.00 O ATOM 555 CB TYR A 36 0.827 -6.533 3.629 1.00 0.00 C ATOM 556 CG TYR A 36 2.229 -6.347 3.103 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.971 -7.436 2.614 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.846 -5.085 3.166 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.303 -7.268 2.211 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.172 -4.909 2.759 1.00 0.00 C ATOM 561 CZ TYR A 36 4.909 -6.006 2.293 1.00 0.00 C ATOM 562 OH TYR A 36 6.266 -5.847 1.935 1.00 0.00 O ATOM 0 H TYR A 36 -1.288 -5.338 2.211 1.00 0.00 H new ATOM 0 HA TYR A 36 0.367 -7.778 1.934 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.466 -5.588 4.036 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.842 -7.249 4.451 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.511 -8.411 2.548 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.287 -4.238 3.535 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.864 -8.112 1.837 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.627 -3.930 2.804 1.00 0.00 H new ATOM 0 HH TYR A 36 6.527 -4.909 2.049 1.00 0.00 H new ATOM 572 N SER A 37 -2.228 -8.294 2.327 1.00 0.00 N ATOM 573 CA SER A 37 -3.495 -8.888 2.708 1.00 0.00 C ATOM 574 C SER A 37 -3.258 -10.218 3.442 1.00 0.00 C ATOM 575 O SER A 37 -2.649 -11.134 2.826 1.00 0.00 O ATOM 576 CB SER A 37 -4.395 -9.178 1.485 1.00 0.00 C ATOM 577 OG SER A 37 -4.684 -7.977 0.781 1.00 0.00 O ATOM 578 OXT SER A 37 -3.682 -10.329 4.623 1.00 0.00 O ATOM 0 H SER A 37 -2.002 -8.448 1.344 1.00 0.00 H new ATOM 0 HA SER A 37 -3.995 -8.167 3.355 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.898 -9.885 0.821 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.323 -9.646 1.812 1.00 0.00 H new ATOM 0 HG SER A 37 -5.253 -8.179 0.009 1.00 0.00 H new TER 584 SER A 37