USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 259 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 Single : A 3 THR OG1 : rot -24:sc= 0.276 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.052) 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=-0.00167 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 144:sc= -0.321 (180deg=-1.89!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00082 X(o=-0.00082,f=0) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -1.73! C(o=-5.2!,f=-1.7!) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.572 F(o=0,f=0.57) USER MOD Single : A 23 THR OG1 : rot 150:sc= 0.0793 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 -164:sc= -0.0651 (180deg=-0.459) USER MOD Single : A 30 ASN : amide:sc= -0.62 X(o=-0.62,f=-0.56) USER MOD Single : A 31 LYS NZ :NH3+ 148:sc= -0.0802 (180deg=-1.31!) USER MOD Single : A 32 LYS NZ :NH3+ 162:sc= -0.0448 (180deg=-0.374) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 3 -0.296 -3.003 -5.948 1.00 0.00 N ATOM 36 CA THR A 3 -0.459 -1.602 -6.276 1.00 0.00 C ATOM 37 C THR A 3 0.868 -1.142 -6.848 1.00 0.00 C ATOM 38 O THR A 3 1.908 -1.748 -6.588 1.00 0.00 O ATOM 39 CB THR A 3 -0.876 -0.795 -5.044 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.151 -1.188 -3.886 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.372 -1.030 -4.766 1.00 0.00 C ATOM 0 HA THR A 3 -1.255 -1.450 -7.004 1.00 0.00 H new ATOM 0 HB THR A 3 -0.668 0.254 -5.253 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.174 -2.106 -3.999 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.674 -0.457 -3.889 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.957 -0.709 -5.628 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.546 -2.090 -4.584 1.00 0.00 H new ATOM 49 N ASN A 4 0.846 -0.053 -7.655 1.00 0.00 N ATOM 50 CA ASN A 4 2.007 0.478 -8.334 1.00 0.00 C ATOM 51 C ASN A 4 1.917 1.985 -8.285 1.00 0.00 C ATOM 52 O ASN A 4 2.074 2.673 -9.292 1.00 0.00 O ATOM 53 CB ASN A 4 2.188 -0.087 -9.781 1.00 0.00 C ATOM 54 CG ASN A 4 0.914 -0.035 -10.654 1.00 0.00 C ATOM 55 OD1 ASN A 4 -0.031 -0.805 -10.446 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.918 0.886 -11.666 1.00 0.00 N ATOM 0 H ASN A 4 -0.006 0.476 -7.842 1.00 0.00 H new ATOM 0 HA ASN A 4 2.912 0.152 -7.821 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.978 0.474 -10.280 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.525 -1.121 -9.714 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.116 0.960 -12.291 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.723 1.498 -11.795 1.00 0.00 H new ATOM 63 N VAL A 5 1.705 2.527 -7.050 1.00 0.00 N ATOM 64 CA VAL A 5 1.725 3.946 -6.695 1.00 0.00 C ATOM 65 C VAL A 5 3.133 4.267 -6.203 1.00 0.00 C ATOM 66 O VAL A 5 4.035 3.447 -6.347 1.00 0.00 O ATOM 67 CB VAL A 5 0.640 4.285 -5.659 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.221 5.771 -5.738 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.587 3.390 -5.924 1.00 0.00 C ATOM 0 H VAL A 5 1.506 1.937 -6.242 1.00 0.00 H new ATOM 0 HA VAL A 5 1.491 4.566 -7.561 1.00 0.00 H new ATOM 0 HB VAL A 5 1.042 4.107 -4.662 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.547 5.973 -4.991 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.088 6.404 -5.547 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.174 5.985 -6.731 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.367 3.617 -5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.963 3.576 -6.930 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.300 2.343 -5.832 1.00 0.00 H new ATOM 79 N SER A 6 3.358 5.467 -5.612 1.00 0.00 N ATOM 80 CA SER A 6 4.606 5.880 -4.993 1.00 0.00 C ATOM 81 C SER A 6 4.354 6.079 -3.519 1.00 0.00 C ATOM 82 O SER A 6 3.372 6.709 -3.128 1.00 0.00 O ATOM 83 CB SER A 6 5.256 7.132 -5.649 1.00 0.00 C ATOM 84 OG SER A 6 4.325 8.182 -5.899 1.00 0.00 O ATOM 0 H SER A 6 2.638 6.188 -5.561 1.00 0.00 H new ATOM 0 HA SER A 6 5.342 5.091 -5.150 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.048 7.505 -5.000 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.725 6.840 -6.588 1.00 0.00 H new ATOM 0 HG SER A 6 4.790 8.941 -6.309 1.00 0.00 H new ATOM 90 N CYS A 7 5.262 5.526 -2.674 1.00 0.00 N ATOM 91 CA CYS A 7 5.135 5.604 -1.221 1.00 0.00 C ATOM 92 C CYS A 7 6.508 5.774 -0.631 1.00 0.00 C ATOM 93 O CYS A 7 7.499 5.265 -1.144 1.00 0.00 O ATOM 94 CB CYS A 7 4.372 4.399 -0.616 1.00 0.00 C ATOM 95 SG CYS A 7 4.273 4.255 1.216 1.00 0.00 S ATOM 0 H CYS A 7 6.090 5.021 -2.991 1.00 0.00 H new ATOM 0 HA CYS A 7 4.524 6.469 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.353 4.424 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.835 3.488 -0.996 1.00 0.00 H new ATOM 100 N THR A 8 6.552 6.489 0.522 1.00 0.00 N ATOM 101 CA THR A 8 7.723 6.716 1.352 1.00 0.00 C ATOM 102 C THR A 8 7.332 6.379 2.781 1.00 0.00 C ATOM 103 O THR A 8 8.052 5.657 3.470 1.00 0.00 O ATOM 104 CB THR A 8 8.324 8.125 1.227 1.00 0.00 C ATOM 105 OG1 THR A 8 7.337 9.154 1.273 1.00 0.00 O ATOM 106 CG2 THR A 8 9.090 8.225 -0.111 1.00 0.00 C ATOM 0 H THR A 8 5.719 6.939 0.902 1.00 0.00 H new ATOM 0 HA THR A 8 8.530 6.069 1.006 1.00 0.00 H new ATOM 0 HB THR A 8 8.988 8.273 2.078 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.772 10.028 1.191 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.521 9.221 -0.210 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.887 7.482 -0.130 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.403 8.043 -0.938 1.00 0.00 H new ATOM 114 N THR A 9 6.166 6.914 3.252 1.00 0.00 N ATOM 115 CA THR A 9 5.637 6.786 4.607 1.00 0.00 C ATOM 116 C THR A 9 4.543 5.735 4.634 1.00 0.00 C ATOM 117 O THR A 9 3.620 5.768 3.824 1.00 0.00 O ATOM 118 CB THR A 9 5.116 8.115 5.173 1.00 0.00 C ATOM 119 OG1 THR A 9 4.313 8.837 4.241 1.00 0.00 O ATOM 120 CG2 THR A 9 6.327 8.986 5.553 1.00 0.00 C ATOM 0 H THR A 9 5.555 7.469 2.653 1.00 0.00 H new ATOM 0 HA THR A 9 6.463 6.478 5.248 1.00 0.00 H new ATOM 0 HB THR A 9 4.490 7.885 6.035 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.006 9.672 4.652 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.979 9.936 5.958 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.926 8.469 6.303 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.935 9.170 4.667 1.00 0.00 H new ATOM 128 N SER A 10 4.628 4.795 5.619 1.00 0.00 N ATOM 129 CA SER A 10 3.727 3.670 5.842 1.00 0.00 C ATOM 130 C SER A 10 2.569 4.070 6.747 1.00 0.00 C ATOM 131 O SER A 10 2.487 3.679 7.911 1.00 0.00 O ATOM 132 CB SER A 10 4.497 2.430 6.389 1.00 0.00 C ATOM 133 OG SER A 10 5.334 2.729 7.503 1.00 0.00 O ATOM 0 H SER A 10 5.379 4.821 6.309 1.00 0.00 H new ATOM 0 HA SER A 10 3.301 3.381 4.881 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.778 1.664 6.680 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.106 2.008 5.589 1.00 0.00 H new ATOM 0 HG SER A 10 5.787 1.912 7.800 1.00 0.00 H new ATOM 139 N LYS A 11 1.654 4.890 6.174 1.00 0.00 N ATOM 140 CA LYS A 11 0.530 5.518 6.823 1.00 0.00 C ATOM 141 C LYS A 11 -0.281 6.131 5.702 1.00 0.00 C ATOM 142 O LYS A 11 -1.508 6.043 5.700 1.00 0.00 O ATOM 143 CB LYS A 11 0.921 6.572 7.903 1.00 0.00 C ATOM 144 CG LYS A 11 -0.094 6.721 9.055 1.00 0.00 C ATOM 145 CD LYS A 11 -1.380 7.541 8.814 1.00 0.00 C ATOM 146 CE LYS A 11 -1.193 9.068 8.755 1.00 0.00 C ATOM 147 NZ LYS A 11 -0.543 9.515 7.500 1.00 0.00 N ATOM 0 H LYS A 11 1.705 5.131 5.184 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.035 4.780 7.392 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.889 6.300 8.323 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.045 7.540 7.418 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.394 5.719 9.361 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.429 7.169 9.900 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.830 7.211 7.877 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.091 7.310 9.607 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.165 9.553 8.849 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.592 9.390 9.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.948 10.426 7.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.479 9.626 7.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.703 8.807 6.755 1.00 0.00 H new ATOM 161 N GLU A 12 0.417 6.762 4.705 1.00 0.00 N ATOM 162 CA GLU A 12 -0.069 7.455 3.514 1.00 0.00 C ATOM 163 C GLU A 12 -0.950 6.661 2.550 1.00 0.00 C ATOM 164 O GLU A 12 -1.971 7.158 2.078 1.00 0.00 O ATOM 165 CB GLU A 12 1.165 8.003 2.735 1.00 0.00 C ATOM 166 CG GLU A 12 0.972 9.356 2.022 1.00 0.00 C ATOM 167 CD GLU A 12 0.197 9.223 0.712 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.680 8.488 -0.192 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.884 9.859 0.593 1.00 0.00 O ATOM 0 H GLU A 12 1.436 6.787 4.741 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.732 8.232 3.895 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.996 8.099 3.433 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.458 7.262 1.991 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.443 10.040 2.685 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.947 9.799 1.820 1.00 0.00 H new ATOM 189 N TRP A 14 -2.669 3.714 2.808 1.00 0.00 N ATOM 190 CA TRP A 14 -3.594 2.820 3.493 1.00 0.00 C ATOM 191 C TRP A 14 -5.012 2.900 2.936 1.00 0.00 C ATOM 192 O TRP A 14 -5.795 1.970 3.121 1.00 0.00 O ATOM 193 CB TRP A 14 -3.603 3.066 5.032 1.00 0.00 C ATOM 194 CG TRP A 14 -2.346 2.561 5.728 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.044 2.643 5.319 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.341 1.727 6.902 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.238 1.891 6.127 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.010 1.296 7.092 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.362 1.299 7.749 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.684 0.398 8.101 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.036 0.377 8.755 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.718 -0.080 8.916 1.00 0.00 C ATOM 0 HA TRP A 14 -3.226 1.811 3.306 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.712 4.134 5.222 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.473 2.575 5.467 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.700 3.222 4.475 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.772 1.789 6.029 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.372 1.665 7.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.336 0.078 8.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.810 0.014 9.415 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.498 -0.811 9.680 1.00 0.00 H new ATOM 213 N SER A 15 -5.367 4.017 2.224 1.00 0.00 N ATOM 214 CA SER A 15 -6.607 4.233 1.488 1.00 0.00 C ATOM 215 C SER A 15 -6.487 3.762 0.042 1.00 0.00 C ATOM 216 O SER A 15 -7.437 3.854 -0.732 1.00 0.00 O ATOM 217 CB SER A 15 -7.079 5.716 1.567 1.00 0.00 C ATOM 218 OG SER A 15 -6.087 6.649 1.144 1.00 0.00 O ATOM 0 H SER A 15 -4.744 4.822 2.160 1.00 0.00 H new ATOM 0 HA SER A 15 -7.374 3.627 1.969 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.970 5.839 0.951 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.367 5.944 2.593 1.00 0.00 H new ATOM 0 HG SER A 15 -6.443 7.559 1.215 1.00 0.00 H new ATOM 224 N VAL A 16 -5.294 3.215 -0.323 1.00 0.00 N ATOM 225 CA VAL A 16 -4.957 2.624 -1.611 1.00 0.00 C ATOM 226 C VAL A 16 -5.173 1.123 -1.530 1.00 0.00 C ATOM 227 O VAL A 16 -5.544 0.497 -2.516 1.00 0.00 O ATOM 228 CB VAL A 16 -3.524 2.951 -2.036 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.218 2.407 -3.449 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.329 4.482 -2.001 1.00 0.00 C ATOM 0 H VAL A 16 -4.508 3.182 0.326 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.608 3.051 -2.374 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.833 2.471 -1.343 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.192 2.656 -3.721 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.343 1.324 -3.457 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.903 2.856 -4.168 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.310 4.726 -2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.033 4.954 -2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.506 4.848 -0.990 1.00 0.00 H new ATOM 240 N CYS A 17 -5.004 0.514 -0.323 1.00 0.00 N ATOM 241 CA CYS A 17 -5.437 -0.840 0.013 1.00 0.00 C ATOM 242 C CYS A 17 -6.943 -0.968 0.245 1.00 0.00 C ATOM 243 O CYS A 17 -7.478 -2.072 0.251 1.00 0.00 O ATOM 244 CB CYS A 17 -4.745 -1.341 1.318 1.00 0.00 C ATOM 245 SG CYS A 17 -2.972 -1.709 1.144 1.00 0.00 S ATOM 0 H CYS A 17 -4.545 0.983 0.458 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.157 -1.437 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.871 -0.585 2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.257 -2.240 1.663 1.00 0.00 H new ATOM 250 N GLN A 18 -7.670 0.160 0.465 1.00 0.00 N ATOM 251 CA GLN A 18 -9.077 0.194 0.793 1.00 0.00 C ATOM 252 C GLN A 18 -9.965 0.270 -0.436 1.00 0.00 C ATOM 253 O GLN A 18 -10.985 -0.411 -0.514 1.00 0.00 O ATOM 254 CB GLN A 18 -9.359 1.381 1.747 1.00 0.00 C ATOM 255 CG GLN A 18 -10.596 1.131 2.615 1.00 0.00 C ATOM 256 CD GLN A 18 -10.828 2.299 3.579 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.862 2.976 3.511 1.00 0.00 O ATOM 258 NE2 GLN A 18 -9.838 2.531 4.494 1.00 0.00 N ATOM 0 H GLN A 18 -7.256 1.091 0.411 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.322 -0.744 1.291 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.493 1.546 2.388 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.502 2.290 1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.471 0.999 1.979 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.469 0.207 3.179 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.006 1.941 4.506 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.932 3.294 5.165 1.00 0.00 H new ATOM 267 N ARG A 19 -9.579 1.133 -1.416 1.00 0.00 N ATOM 268 CA ARG A 19 -10.339 1.468 -2.612 1.00 0.00 C ATOM 269 C ARG A 19 -10.056 0.570 -3.805 1.00 0.00 C ATOM 270 O ARG A 19 -10.805 0.587 -4.781 1.00 0.00 O ATOM 271 CB ARG A 19 -10.130 2.941 -3.006 1.00 0.00 C ATOM 272 CG ARG A 19 -10.636 3.879 -1.900 1.00 0.00 C ATOM 273 CD ARG A 19 -10.696 5.345 -2.335 1.00 0.00 C ATOM 274 NE ARG A 19 -9.301 5.829 -2.662 1.00 0.00 N ATOM 275 CZ ARG A 19 -8.712 6.942 -2.121 1.00 0.00 C ATOM 276 NH1 ARG A 19 -9.374 7.724 -1.220 1.00 0.00 N ATOM 277 NH2 ARG A 19 -7.437 7.267 -2.489 1.00 0.00 N ATOM 0 H ARG A 19 -8.687 1.626 -1.374 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.381 1.300 -2.341 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.072 3.126 -3.190 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.657 3.151 -3.937 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.630 3.558 -1.587 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.984 3.791 -1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.343 5.451 -3.206 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.127 5.954 -1.541 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.759 5.287 -3.335 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.324 7.484 -0.938 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.918 8.548 -0.829 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.935 6.684 -3.159 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.987 8.093 -2.094 1.00 0.00 H new ATOM 291 N LEU A 20 -8.951 -0.230 -3.756 1.00 0.00 N ATOM 292 CA LEU A 20 -8.521 -1.183 -4.774 1.00 0.00 C ATOM 293 C LEU A 20 -9.149 -2.528 -4.485 1.00 0.00 C ATOM 294 O LEU A 20 -9.943 -3.038 -5.268 1.00 0.00 O ATOM 295 CB LEU A 20 -6.978 -1.352 -4.782 1.00 0.00 C ATOM 296 CG LEU A 20 -6.196 -0.363 -5.682 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.192 -0.817 -7.153 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.625 1.113 -5.566 1.00 0.00 C ATOM 0 H LEU A 20 -8.317 -0.212 -2.957 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.834 -0.803 -5.747 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.615 -1.248 -3.760 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.744 -2.367 -5.102 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.179 -0.395 -5.292 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.634 -0.099 -7.754 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.722 -1.797 -7.230 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.217 -0.877 -7.518 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.018 1.722 -6.235 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.675 1.209 -5.841 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.486 1.453 -4.540 1.00 0.00 H new ATOM 310 N HIS A 21 -8.778 -3.107 -3.308 1.00 0.00 N ATOM 311 CA HIS A 21 -9.309 -4.340 -2.773 1.00 0.00 C ATOM 312 C HIS A 21 -10.241 -3.923 -1.654 1.00 0.00 C ATOM 313 O HIS A 21 -11.263 -3.301 -1.938 1.00 0.00 O ATOM 314 CB HIS A 21 -8.183 -5.353 -2.410 1.00 0.00 C ATOM 315 CG HIS A 21 -6.824 -4.749 -2.218 1.00 0.00 C ATOM 316 ND1 HIS A 21 -5.847 -4.409 -3.108 1.00 0.00 N flip ATOM 317 CD2 HIS A 21 -6.342 -4.393 -0.988 1.00 0.00 C flip ATOM 318 CE1 HIS A 21 -4.774 -3.836 -2.460 1.00 0.00 C flip ATOM 319 NE2 HIS A 21 -5.121 -3.852 -1.193 1.00 0.00 N flip ATOM 0 H HIS A 21 -8.071 -2.691 -2.702 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.882 -4.917 -3.499 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -8.465 -5.874 -1.495 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.122 -6.103 -3.198 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -6.840 -4.520 -0.038 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.859 -3.460 -2.894 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.530 -3.494 -0.443 1.00 0.00 H new ATOM 327 N ASN A 22 -9.924 -4.238 -0.374 1.00 0.00 N ATOM 328 CA ASN A 22 -10.792 -3.931 0.756 1.00 0.00 C ATOM 329 C ASN A 22 -10.101 -4.356 2.028 1.00 0.00 C ATOM 330 O ASN A 22 -10.569 -5.252 2.730 1.00 0.00 O ATOM 331 CB ASN A 22 -12.260 -4.510 0.687 1.00 0.00 C ATOM 332 CG ASN A 22 -12.361 -5.970 0.184 1.00 0.00 C ATOM 333 OD1 ASN A 22 -13.023 -6.147 -1.001 1.00 0.00 O flip ATOM 334 ND2 ASN A 22 -11.886 -6.913 0.827 1.00 0.00 N flip ATOM 0 H ASN A 22 -9.059 -4.710 -0.112 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.948 -2.853 0.726 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.705 -4.452 1.680 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.856 -3.874 0.033 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.400 -6.737 1.706 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.980 -7.867 0.478 1.00 0.00 H new ATOM 341 N THR A 23 -8.961 -3.708 2.377 1.00 0.00 N ATOM 342 CA THR A 23 -8.260 -3.972 3.620 1.00 0.00 C ATOM 343 C THR A 23 -7.674 -2.651 4.091 1.00 0.00 C ATOM 344 O THR A 23 -8.048 -1.588 3.600 1.00 0.00 O ATOM 345 CB THR A 23 -7.314 -5.182 3.523 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.924 -5.668 4.798 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.067 -4.942 2.652 1.00 0.00 C ATOM 0 H THR A 23 -8.519 -2.995 1.796 1.00 0.00 H new ATOM 0 HA THR A 23 -8.929 -4.315 4.409 1.00 0.00 H new ATOM 0 HB THR A 23 -7.911 -5.943 3.020 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.758 -6.632 4.744 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.455 -5.844 2.637 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.375 -4.696 1.636 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.488 -4.117 3.066 1.00 0.00 H new ATOM 355 N SER A 24 -6.749 -2.702 5.087 1.00 0.00 N ATOM 356 CA SER A 24 -6.175 -1.558 5.762 1.00 0.00 C ATOM 357 C SER A 24 -4.689 -1.775 5.855 1.00 0.00 C ATOM 358 O SER A 24 -3.929 -0.814 5.782 1.00 0.00 O ATOM 359 CB SER A 24 -6.745 -1.337 7.190 1.00 0.00 C ATOM 360 OG SER A 24 -8.136 -1.051 7.137 1.00 0.00 O ATOM 0 H SER A 24 -6.384 -3.587 5.439 1.00 0.00 H new ATOM 0 HA SER A 24 -6.426 -0.668 5.184 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.574 -2.226 7.797 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.218 -0.515 7.674 1.00 0.00 H new ATOM 0 HG SER A 24 -8.477 -0.917 8.046 1.00 0.00 H new ATOM 366 N ARG A 25 -4.217 -3.053 5.999 1.00 0.00 N ATOM 367 CA ARG A 25 -2.843 -3.395 6.330 1.00 0.00 C ATOM 368 C ARG A 25 -2.109 -3.659 5.040 1.00 0.00 C ATOM 369 O ARG A 25 -2.537 -4.427 4.183 1.00 0.00 O ATOM 370 CB ARG A 25 -2.652 -4.592 7.307 1.00 0.00 C ATOM 371 CG ARG A 25 -3.522 -5.828 7.037 1.00 0.00 C ATOM 372 CD ARG A 25 -4.856 -5.740 7.785 1.00 0.00 C ATOM 373 NE ARG A 25 -5.771 -6.800 7.240 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.814 -7.333 7.950 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.990 -7.041 9.272 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.700 -8.161 7.321 1.00 0.00 N ATOM 0 H ARG A 25 -4.813 -3.872 5.881 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.440 -2.543 6.878 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.606 -4.896 7.278 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.855 -4.244 8.320 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.707 -5.919 5.967 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.988 -6.727 7.345 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.702 -5.884 8.854 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.299 -4.753 7.657 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.607 -7.140 6.292 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.339 -6.416 9.747 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.773 -7.448 9.784 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.582 -8.377 6.331 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.480 -8.563 7.841 1.00 0.00 H new ATOM 390 N GLY A 26 -0.998 -2.912 4.901 1.00 0.00 N ATOM 391 CA GLY A 26 -0.306 -2.682 3.663 1.00 0.00 C ATOM 392 C GLY A 26 0.467 -1.428 3.844 1.00 0.00 C ATOM 393 O GLY A 26 -0.047 -0.444 4.367 1.00 0.00 O ATOM 0 H GLY A 26 -0.557 -2.443 5.692 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.355 -3.516 3.427 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.010 -2.589 2.836 1.00 0.00 H new ATOM 397 N LYS A 27 1.754 -1.459 3.422 1.00 0.00 N ATOM 398 CA LYS A 27 2.755 -0.449 3.674 1.00 0.00 C ATOM 399 C LYS A 27 3.413 -0.225 2.342 1.00 0.00 C ATOM 400 O LYS A 27 2.739 -0.198 1.315 1.00 0.00 O ATOM 401 CB LYS A 27 3.791 -0.885 4.752 1.00 0.00 C ATOM 402 CG LYS A 27 3.142 -1.252 6.094 1.00 0.00 C ATOM 403 CD LYS A 27 4.153 -1.469 7.224 1.00 0.00 C ATOM 404 CE LYS A 27 3.459 -1.717 8.568 1.00 0.00 C ATOM 405 NZ LYS A 27 4.445 -1.909 9.655 1.00 0.00 N ATOM 0 H LYS A 27 2.118 -2.236 2.871 1.00 0.00 H new ATOM 0 HA LYS A 27 2.307 0.459 4.077 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.355 -1.741 4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.505 -0.077 4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.451 -0.460 6.383 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.551 -2.159 5.967 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.792 -2.319 6.982 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.801 -0.596 7.305 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.811 -0.873 8.806 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.821 -2.598 8.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.945 -2.075 10.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.046 -2.729 9.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.037 -1.058 9.741 1.00 0.00 H new ATOM 419 N CYS A 28 4.756 -0.047 2.333 1.00 0.00 N ATOM 420 CA CYS A 28 5.514 0.145 1.123 1.00 0.00 C ATOM 421 C CYS A 28 6.924 -0.290 1.364 1.00 0.00 C ATOM 422 O CYS A 28 7.291 -0.696 2.466 1.00 0.00 O ATOM 423 CB CYS A 28 5.408 1.605 0.602 1.00 0.00 C ATOM 424 SG CYS A 28 5.762 2.978 1.735 1.00 0.00 S ATOM 0 H CYS A 28 5.324 -0.036 3.180 1.00 0.00 H new ATOM 0 HA CYS A 28 5.097 -0.471 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.083 1.699 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.396 1.745 0.223 1.00 0.00 H new ATOM 429 N MET A 29 7.761 -0.179 0.293 1.00 0.00 N ATOM 430 CA MET A 29 9.186 -0.417 0.274 1.00 0.00 C ATOM 431 C MET A 29 9.870 0.928 0.444 1.00 0.00 C ATOM 432 O MET A 29 9.567 1.664 1.383 1.00 0.00 O ATOM 433 CB MET A 29 9.571 -1.174 -1.025 1.00 0.00 C ATOM 434 CG MET A 29 10.857 -2.015 -0.910 1.00 0.00 C ATOM 435 SD MET A 29 11.415 -2.755 -2.482 1.00 0.00 S ATOM 436 CE MET A 29 9.947 -3.760 -2.861 1.00 0.00 C ATOM 0 H MET A 29 7.410 0.098 -0.624 1.00 0.00 H new ATOM 0 HA MET A 29 9.515 -1.061 1.089 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.747 -1.828 -1.308 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.695 -0.450 -1.831 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.654 -1.385 -0.515 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.692 -2.812 -0.185 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.198 -4.498 -3.623 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.613 -4.271 -1.958 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.149 -3.115 -3.229 1.00 0.00 H new ATOM 446 N ASN A 30 10.796 1.297 -0.477 1.00 0.00 N ATOM 447 CA ASN A 30 11.476 2.583 -0.526 1.00 0.00 C ATOM 448 C ASN A 30 10.704 3.647 -1.293 1.00 0.00 C ATOM 449 O ASN A 30 10.720 4.816 -0.906 1.00 0.00 O ATOM 450 CB ASN A 30 12.958 2.467 -1.013 1.00 0.00 C ATOM 451 CG ASN A 30 13.137 1.597 -2.275 1.00 0.00 C ATOM 452 OD1 ASN A 30 13.159 0.363 -2.186 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.293 2.261 -3.458 1.00 0.00 N ATOM 0 H ASN A 30 11.089 0.671 -1.227 1.00 0.00 H new ATOM 0 HA ASN A 30 11.512 2.925 0.508 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.342 3.467 -1.216 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.563 2.050 -0.208 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.436 1.737 -4.322 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.267 3.280 -3.478 1.00 0.00 H new ATOM 460 N LYS A 31 10.046 3.260 -2.417 1.00 0.00 N ATOM 461 CA LYS A 31 9.529 4.177 -3.417 1.00 0.00 C ATOM 462 C LYS A 31 8.204 3.769 -4.013 1.00 0.00 C ATOM 463 O LYS A 31 7.713 4.516 -4.856 1.00 0.00 O ATOM 464 CB LYS A 31 10.525 4.363 -4.596 1.00 0.00 C ATOM 465 CG LYS A 31 11.715 5.285 -4.271 1.00 0.00 C ATOM 466 CD LYS A 31 11.387 6.765 -3.983 1.00 0.00 C ATOM 467 CE LYS A 31 11.101 7.639 -5.218 1.00 0.00 C ATOM 468 NZ LYS A 31 9.775 7.362 -5.822 1.00 0.00 N ATOM 0 H LYS A 31 9.867 2.281 -2.639 1.00 0.00 H new ATOM 0 HA LYS A 31 9.388 5.106 -2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.906 3.386 -4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.987 4.770 -5.452 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.235 4.877 -3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.413 5.248 -5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.519 6.804 -3.325 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.222 7.203 -3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.154 8.690 -4.934 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.878 7.471 -5.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.394 8.235 -6.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.875 6.639 -6.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.124 7.017 -5.088 1.00 0.00 H new ATOM 482 N LYS A 32 7.572 2.615 -3.656 1.00 0.00 N ATOM 483 CA LYS A 32 6.316 2.255 -4.284 1.00 0.00 C ATOM 484 C LYS A 32 5.427 1.566 -3.304 1.00 0.00 C ATOM 485 O LYS A 32 5.912 0.900 -2.396 1.00 0.00 O ATOM 486 CB LYS A 32 6.480 1.429 -5.574 1.00 0.00 C ATOM 487 CG LYS A 32 6.925 -0.032 -5.407 1.00 0.00 C ATOM 488 CD LYS A 32 7.107 -0.701 -6.774 1.00 0.00 C ATOM 489 CE LYS A 32 7.109 -2.235 -6.746 1.00 0.00 C ATOM 490 NZ LYS A 32 5.807 -2.744 -6.251 1.00 0.00 N ATOM 0 H LYS A 32 7.915 1.954 -2.959 1.00 0.00 H new ATOM 0 HA LYS A 32 5.847 3.187 -4.598 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.528 1.436 -6.106 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.205 1.935 -6.212 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.861 -0.071 -4.850 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.184 -0.579 -4.824 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.309 -0.365 -7.436 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.046 -0.359 -7.208 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.302 -2.623 -7.746 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.914 -2.592 -6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.702 -3.744 -6.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.770 -2.655 -5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.035 -2.191 -6.674 1.00 0.00 H new ATOM 517 N ARG A 34 2.666 -1.090 -1.733 1.00 0.00 N ATOM 518 CA ARG A 34 2.469 -2.518 -1.648 1.00 0.00 C ATOM 519 C ARG A 34 1.242 -2.672 -0.795 1.00 0.00 C ATOM 520 O ARG A 34 0.704 -1.699 -0.265 1.00 0.00 O ATOM 521 CB ARG A 34 3.689 -3.240 -1.005 1.00 0.00 C ATOM 522 CG ARG A 34 4.875 -3.429 -1.976 1.00 0.00 C ATOM 523 CD ARG A 34 4.628 -4.486 -3.071 1.00 0.00 C ATOM 524 NE ARG A 34 4.453 -5.835 -2.414 1.00 0.00 N ATOM 525 CZ ARG A 34 5.412 -6.812 -2.362 1.00 0.00 C ATOM 526 NH1 ARG A 34 6.608 -6.675 -3.005 1.00 0.00 N ATOM 527 NH2 ARG A 34 5.164 -7.951 -1.649 1.00 0.00 N ATOM 0 HA ARG A 34 2.358 -2.970 -2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.025 -2.668 -0.140 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.371 -4.216 -0.638 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.098 -2.474 -2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.758 -3.714 -1.404 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.740 -4.230 -3.650 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.466 -4.511 -3.767 1.00 0.00 H new ATOM 0 HE ARG A 34 3.553 -6.033 -1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.805 -5.830 -3.541 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.305 -7.418 -2.950 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.274 -8.066 -1.164 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.869 -8.687 -1.602 1.00 0.00 H new ATOM 541 N CYS A 35 0.758 -3.929 -0.646 1.00 0.00 N ATOM 542 CA CYS A 35 -0.307 -4.257 0.257 1.00 0.00 C ATOM 543 C CYS A 35 0.030 -5.625 0.769 1.00 0.00 C ATOM 544 O CYS A 35 0.546 -6.479 0.049 1.00 0.00 O ATOM 545 CB CYS A 35 -1.751 -4.107 -0.294 1.00 0.00 C ATOM 546 SG CYS A 35 -2.888 -3.750 1.091 1.00 0.00 S ATOM 0 H CYS A 35 1.117 -4.730 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.354 -3.522 1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.791 -3.303 -1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.055 -5.021 -0.804 1.00 0.00 H new ATOM 551 N TYR A 36 -0.231 -5.811 2.080 1.00 0.00 N ATOM 552 CA TYR A 36 0.292 -6.863 2.915 1.00 0.00 C ATOM 553 C TYR A 36 -0.902 -7.396 3.665 1.00 0.00 C ATOM 554 O TYR A 36 -1.026 -7.231 4.878 1.00 0.00 O ATOM 555 CB TYR A 36 1.339 -6.258 3.896 1.00 0.00 C ATOM 556 CG TYR A 36 2.646 -5.923 3.216 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.325 -6.845 2.398 1.00 0.00 C ATOM 558 CD2 TYR A 36 3.217 -4.654 3.415 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.525 -6.489 1.766 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.411 -4.294 2.785 1.00 0.00 C ATOM 561 CZ TYR A 36 5.063 -5.208 1.948 1.00 0.00 C ATOM 562 OH TYR A 36 6.256 -4.834 1.288 1.00 0.00 O ATOM 0 H TYR A 36 -0.850 -5.184 2.594 1.00 0.00 H new ATOM 0 HA TYR A 36 0.789 -7.651 2.350 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.928 -5.356 4.349 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.525 -6.965 4.705 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.918 -7.835 2.256 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.725 -3.946 4.065 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.036 -7.204 1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.831 -3.312 2.943 1.00 0.00 H new ATOM 0 HH TYR A 36 6.486 -3.912 1.526 1.00 0.00 H new ATOM 572 N SER A 37 -1.826 -8.039 2.909 1.00 0.00 N ATOM 573 CA SER A 37 -3.111 -8.525 3.366 1.00 0.00 C ATOM 574 C SER A 37 -2.952 -9.793 4.221 1.00 0.00 C ATOM 575 O SER A 37 -3.462 -9.791 5.375 1.00 0.00 O ATOM 576 CB SER A 37 -4.047 -8.872 2.185 1.00 0.00 C ATOM 577 OG SER A 37 -4.226 -7.747 1.335 1.00 0.00 O ATOM 578 OXT SER A 37 -2.336 -10.774 3.726 1.00 0.00 O ATOM 0 H SER A 37 -1.668 -8.232 1.920 1.00 0.00 H new ATOM 0 HA SER A 37 -3.547 -7.719 3.957 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.628 -9.701 1.615 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.013 -9.203 2.566 1.00 0.00 H new ATOM 0 HG SER A 37 -4.820 -7.988 0.594 1.00 0.00 H new