USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=12 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 -17:sc= 0.365 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.044) 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 -19:sc= 0.05 USER MOD Single : A 11 LYS NZ :NH3+ -120:sc= -0.036 (180deg=-1.28) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0931 X(o=-0.093,f=-0.12) USER MOD Single : A 21 HIS : no HD1:sc= -0.0108 X(o=-0.011,f=0) USER MOD Single : A 22 ASN : amide:sc=-0.00776 X(o=-0.0078,f=-0.035) USER MOD Single : A 23 THR OG1 : rot -152:sc= 0.534 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0131) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 35:sc= 0.0981 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 3 -0.268 -3.125 -5.532 1.00 0.00 N ATOM 36 CA THR A 3 -0.446 -1.807 -6.106 1.00 0.00 C ATOM 37 C THR A 3 0.898 -1.433 -6.713 1.00 0.00 C ATOM 38 O THR A 3 1.898 -2.122 -6.504 1.00 0.00 O ATOM 39 CB THR A 3 -0.880 -0.792 -5.041 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.235 -1.048 -3.800 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.402 -0.866 -4.814 1.00 0.00 C ATOM 0 HA THR A 3 -1.234 -1.804 -6.859 1.00 0.00 H new ATOM 0 HB THR A 3 -0.601 0.197 -5.403 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.125 -1.959 -3.800 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.692 -0.139 -4.055 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.920 -0.644 -5.747 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.672 -1.868 -4.479 1.00 0.00 H new ATOM 49 N ASN A 4 0.939 -0.311 -7.477 1.00 0.00 N ATOM 50 CA ASN A 4 2.131 0.203 -8.113 1.00 0.00 C ATOM 51 C ASN A 4 2.009 1.710 -8.160 1.00 0.00 C ATOM 52 O ASN A 4 2.103 2.329 -9.219 1.00 0.00 O ATOM 53 CB ASN A 4 2.419 -0.439 -9.513 1.00 0.00 C ATOM 54 CG ASN A 4 1.194 -0.505 -10.455 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.909 0.448 -11.189 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.484 -1.674 -10.437 1.00 0.00 N ATOM 0 H ASN A 4 0.112 0.259 -7.658 1.00 0.00 H new ATOM 0 HA ASN A 4 3.005 -0.077 -7.526 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.208 0.131 -10.004 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.801 -1.449 -9.363 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.324 -1.790 -11.049 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.762 -2.430 -9.811 1.00 0.00 H new ATOM 63 N VAL A 5 1.832 2.339 -6.960 1.00 0.00 N ATOM 64 CA VAL A 5 1.814 3.785 -6.730 1.00 0.00 C ATOM 65 C VAL A 5 3.190 4.164 -6.205 1.00 0.00 C ATOM 66 O VAL A 5 4.097 3.338 -6.212 1.00 0.00 O ATOM 67 CB VAL A 5 0.687 4.216 -5.777 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.221 5.656 -6.099 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.493 3.237 -5.925 1.00 0.00 C ATOM 0 H VAL A 5 1.693 1.812 -6.098 1.00 0.00 H new ATOM 0 HA VAL A 5 1.602 4.312 -7.660 1.00 0.00 H new ATOM 0 HB VAL A 5 1.058 4.200 -4.752 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.577 5.942 -5.414 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.059 6.343 -5.987 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.148 5.698 -7.124 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.298 3.534 -5.253 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.854 3.255 -6.953 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.163 2.229 -5.673 1.00 0.00 H new ATOM 79 N SER A 6 3.380 5.422 -5.728 1.00 0.00 N ATOM 80 CA SER A 6 4.582 5.900 -5.067 1.00 0.00 C ATOM 81 C SER A 6 4.283 6.107 -3.601 1.00 0.00 C ATOM 82 O SER A 6 3.271 6.706 -3.236 1.00 0.00 O ATOM 83 CB SER A 6 5.184 7.180 -5.714 1.00 0.00 C ATOM 84 OG SER A 6 4.208 8.185 -5.977 1.00 0.00 O ATOM 0 H SER A 6 2.663 6.143 -5.805 1.00 0.00 H new ATOM 0 HA SER A 6 5.353 5.138 -5.187 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.949 7.589 -5.053 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.679 6.910 -6.647 1.00 0.00 H new ATOM 0 HG SER A 6 4.642 8.965 -6.381 1.00 0.00 H new ATOM 90 N CYS A 7 5.196 5.597 -2.739 1.00 0.00 N ATOM 91 CA CYS A 7 5.085 5.713 -1.289 1.00 0.00 C ATOM 92 C CYS A 7 6.459 5.978 -0.725 1.00 0.00 C ATOM 93 O CYS A 7 7.474 5.545 -1.261 1.00 0.00 O ATOM 94 CB CYS A 7 4.386 4.489 -0.648 1.00 0.00 C ATOM 95 SG CYS A 7 4.303 4.409 1.184 1.00 0.00 S ATOM 0 H CYS A 7 6.029 5.094 -3.045 1.00 0.00 H new ATOM 0 HA CYS A 7 4.437 6.553 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.366 4.448 -1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.895 3.591 -0.999 1.00 0.00 H new ATOM 100 N THR A 8 6.484 6.700 0.426 1.00 0.00 N ATOM 101 CA THR A 8 7.663 7.004 1.223 1.00 0.00 C ATOM 102 C THR A 8 7.331 6.665 2.666 1.00 0.00 C ATOM 103 O THR A 8 8.113 6.000 3.345 1.00 0.00 O ATOM 104 CB THR A 8 8.190 8.440 1.070 1.00 0.00 C ATOM 105 OG1 THR A 8 7.152 9.417 1.133 1.00 0.00 O ATOM 106 CG2 THR A 8 8.923 8.568 -0.285 1.00 0.00 C ATOM 0 H THR A 8 5.634 7.096 0.827 1.00 0.00 H new ATOM 0 HA THR A 8 8.492 6.398 0.857 1.00 0.00 H new ATOM 0 HB THR A 8 8.867 8.629 1.903 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.539 10.312 1.032 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.300 9.584 -0.400 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.757 7.866 -0.315 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.230 8.344 -1.096 1.00 0.00 H new ATOM 114 N THR A 9 6.146 7.131 3.157 1.00 0.00 N ATOM 115 CA THR A 9 5.640 6.960 4.513 1.00 0.00 C ATOM 116 C THR A 9 4.548 5.911 4.496 1.00 0.00 C ATOM 117 O THR A 9 3.611 6.001 3.707 1.00 0.00 O ATOM 118 CB THR A 9 5.107 8.266 5.122 1.00 0.00 C ATOM 119 OG1 THR A 9 4.322 9.028 4.205 1.00 0.00 O ATOM 120 CG2 THR A 9 6.309 9.116 5.568 1.00 0.00 C ATOM 0 H THR A 9 5.500 7.660 2.571 1.00 0.00 H new ATOM 0 HA THR A 9 6.472 6.643 5.142 1.00 0.00 H new ATOM 0 HB THR A 9 4.461 8.002 5.959 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.008 9.846 4.644 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.953 10.049 6.004 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.888 8.566 6.310 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.939 9.335 4.706 1.00 0.00 H new ATOM 128 N SER A 10 4.638 4.905 5.414 1.00 0.00 N ATOM 129 CA SER A 10 3.695 3.804 5.588 1.00 0.00 C ATOM 130 C SER A 10 2.604 4.215 6.561 1.00 0.00 C ATOM 131 O SER A 10 2.608 3.851 7.736 1.00 0.00 O ATOM 132 CB SER A 10 4.393 2.510 6.076 1.00 0.00 C ATOM 133 OG SER A 10 5.411 2.127 5.161 1.00 0.00 O ATOM 0 H SER A 10 5.413 4.855 6.075 1.00 0.00 H new ATOM 0 HA SER A 10 3.255 3.584 4.615 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.824 2.671 7.064 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.661 1.708 6.174 1.00 0.00 H new ATOM 0 HG SER A 10 5.256 2.563 4.297 1.00 0.00 H new ATOM 139 N LYS A 11 1.656 5.023 6.028 1.00 0.00 N ATOM 140 CA LYS A 11 0.596 5.701 6.734 1.00 0.00 C ATOM 141 C LYS A 11 -0.266 6.283 5.639 1.00 0.00 C ATOM 142 O LYS A 11 -1.491 6.170 5.673 1.00 0.00 O ATOM 143 CB LYS A 11 1.092 6.826 7.693 1.00 0.00 C ATOM 144 CG LYS A 11 -0.006 7.446 8.580 1.00 0.00 C ATOM 145 CD LYS A 11 0.452 8.614 9.476 1.00 0.00 C ATOM 146 CE LYS A 11 1.354 8.239 10.666 1.00 0.00 C ATOM 147 NZ LYS A 11 2.764 8.012 10.265 1.00 0.00 N ATOM 0 H LYS A 11 1.629 5.216 5.027 1.00 0.00 H new ATOM 0 HA LYS A 11 0.070 5.006 7.388 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.873 6.419 8.336 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.549 7.617 7.098 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.813 7.798 7.938 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.422 6.664 9.215 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.984 9.335 8.855 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.434 9.119 9.862 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.316 9.034 11.411 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.966 7.338 11.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.041 7.039 10.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.861 8.155 9.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.380 8.682 10.768 1.00 0.00 H new ATOM 161 N GLU A 12 0.401 6.919 4.625 1.00 0.00 N ATOM 162 CA GLU A 12 -0.082 7.567 3.415 1.00 0.00 C ATOM 163 C GLU A 12 -0.957 6.736 2.485 1.00 0.00 C ATOM 164 O GLU A 12 -2.008 7.185 2.033 1.00 0.00 O ATOM 165 CB GLU A 12 1.180 8.030 2.631 1.00 0.00 C ATOM 166 CG GLU A 12 0.995 9.181 1.626 1.00 0.00 C ATOM 167 CD GLU A 12 0.579 8.679 0.242 1.00 0.00 C ATOM 168 OE1 GLU A 12 1.347 7.873 -0.351 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.504 9.101 -0.243 1.00 0.00 O ATOM 0 H GLU A 12 1.418 6.983 4.668 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.741 8.371 3.743 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.937 8.331 3.355 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.578 7.170 2.092 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.240 9.872 2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.926 9.741 1.543 1.00 0.00 H new ATOM 189 N TRP A 14 -2.477 3.690 2.803 1.00 0.00 N ATOM 190 CA TRP A 14 -3.334 2.750 3.515 1.00 0.00 C ATOM 191 C TRP A 14 -4.795 2.851 3.088 1.00 0.00 C ATOM 192 O TRP A 14 -5.559 1.906 3.282 1.00 0.00 O ATOM 193 CB TRP A 14 -3.214 2.928 5.062 1.00 0.00 C ATOM 194 CG TRP A 14 -1.899 2.416 5.641 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.630 2.526 5.143 1.00 0.00 C ATOM 196 CD2 TRP A 14 -1.799 1.552 6.791 1.00 0.00 C ATOM 197 NE1 TRP A 14 0.236 1.741 5.862 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.455 1.132 6.875 1.00 0.00 C ATOM 199 CE3 TRP A 14 -2.749 1.100 7.700 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.046 0.223 7.842 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.335 0.181 8.677 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.009 -0.270 8.730 1.00 0.00 C ATOM 0 HA TRP A 14 -2.980 1.754 3.247 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.320 3.985 5.306 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.040 2.405 5.544 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.349 3.143 4.303 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.232 1.629 5.673 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.772 1.445 7.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.984 -0.094 7.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.050 -0.184 9.399 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -0.726 -1.008 9.466 1.00 0.00 H new ATOM 213 N SER A 15 -5.202 3.996 2.459 1.00 0.00 N ATOM 214 CA SER A 15 -6.499 4.262 1.853 1.00 0.00 C ATOM 215 C SER A 15 -6.517 3.854 0.383 1.00 0.00 C ATOM 216 O SER A 15 -7.544 3.946 -0.286 1.00 0.00 O ATOM 217 CB SER A 15 -6.924 5.750 2.046 1.00 0.00 C ATOM 218 OG SER A 15 -5.947 6.679 1.581 1.00 0.00 O ATOM 0 H SER A 15 -4.575 4.795 2.369 1.00 0.00 H new ATOM 0 HA SER A 15 -7.237 3.648 2.369 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.862 5.924 1.518 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.115 5.932 3.104 1.00 0.00 H new ATOM 0 HG SER A 15 -6.269 7.593 1.726 1.00 0.00 H new ATOM 224 N VAL A 16 -5.349 3.365 -0.128 1.00 0.00 N ATOM 225 CA VAL A 16 -5.121 2.873 -1.480 1.00 0.00 C ATOM 226 C VAL A 16 -5.293 1.370 -1.491 1.00 0.00 C ATOM 227 O VAL A 16 -5.752 0.817 -2.483 1.00 0.00 O ATOM 228 CB VAL A 16 -3.749 3.278 -2.022 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.600 2.868 -3.504 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.583 4.805 -1.866 1.00 0.00 C ATOM 0 H VAL A 16 -4.506 3.310 0.443 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.855 3.331 -2.143 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.972 2.763 -1.457 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.617 3.166 -3.867 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.708 1.787 -3.595 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.370 3.361 -4.097 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.608 5.106 -2.249 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.366 5.315 -2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.657 5.073 -0.812 1.00 0.00 H new ATOM 240 N CYS A 17 -4.989 0.669 -0.361 1.00 0.00 N ATOM 241 CA CYS A 17 -5.304 -0.736 -0.117 1.00 0.00 C ATOM 242 C CYS A 17 -6.779 -1.013 0.181 1.00 0.00 C ATOM 243 O CYS A 17 -7.225 -2.154 0.092 1.00 0.00 O ATOM 244 CB CYS A 17 -4.446 -1.282 1.056 1.00 0.00 C ATOM 245 SG CYS A 17 -2.835 -1.859 0.469 1.00 0.00 S ATOM 0 H CYS A 17 -4.499 1.100 0.423 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.071 -1.248 -1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.306 -0.501 1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.973 -2.101 1.546 1.00 0.00 H new ATOM 250 N GLN A 18 -7.562 0.045 0.533 1.00 0.00 N ATOM 251 CA GLN A 18 -8.964 0.017 0.883 1.00 0.00 C ATOM 252 C GLN A 18 -9.851 0.134 -0.336 1.00 0.00 C ATOM 253 O GLN A 18 -10.748 -0.680 -0.551 1.00 0.00 O ATOM 254 CB GLN A 18 -9.241 1.178 1.871 1.00 0.00 C ATOM 255 CG GLN A 18 -10.508 1.014 2.720 1.00 0.00 C ATOM 256 CD GLN A 18 -11.777 1.482 1.994 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.889 2.656 1.619 1.00 0.00 O ATOM 258 NE2 GLN A 18 -12.749 0.538 1.805 1.00 0.00 N ATOM 0 H GLN A 18 -7.181 0.990 0.575 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.196 -0.941 1.348 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.385 1.281 2.538 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.318 2.107 1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.620 -0.034 2.998 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.395 1.579 3.645 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.604 -0.416 2.135 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -13.619 0.788 1.334 1.00 0.00 H new ATOM 267 N ARG A 19 -9.597 1.190 -1.155 1.00 0.00 N ATOM 268 CA ARG A 19 -10.357 1.594 -2.333 1.00 0.00 C ATOM 269 C ARG A 19 -10.036 0.815 -3.605 1.00 0.00 C ATOM 270 O ARG A 19 -10.753 0.929 -4.598 1.00 0.00 O ATOM 271 CB ARG A 19 -10.223 3.109 -2.592 1.00 0.00 C ATOM 272 CG ARG A 19 -10.828 3.916 -1.432 1.00 0.00 C ATOM 273 CD ARG A 19 -11.023 5.397 -1.768 1.00 0.00 C ATOM 274 NE ARG A 19 -9.673 6.047 -1.955 1.00 0.00 N ATOM 275 CZ ARG A 19 -9.137 6.986 -1.112 1.00 0.00 C ATOM 276 NH1 ARG A 19 -9.828 7.446 -0.029 1.00 0.00 N ATOM 277 NH2 ARG A 19 -7.881 7.464 -1.357 1.00 0.00 N ATOM 0 H ARG A 19 -8.804 1.809 -0.986 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.390 1.348 -2.088 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.172 3.370 -2.713 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.726 3.369 -3.523 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.790 3.482 -1.158 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.179 3.830 -0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.618 5.501 -2.675 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.571 5.894 -0.968 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.121 5.768 -2.766 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.764 7.091 0.167 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.409 8.145 0.584 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.353 7.122 -2.160 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.471 8.163 -0.737 1.00 0.00 H new ATOM 291 N LEU A 20 -8.959 -0.023 -3.580 1.00 0.00 N ATOM 292 CA LEU A 20 -8.584 -1.002 -4.595 1.00 0.00 C ATOM 293 C LEU A 20 -9.242 -2.322 -4.274 1.00 0.00 C ATOM 294 O LEU A 20 -10.080 -2.818 -5.027 1.00 0.00 O ATOM 295 CB LEU A 20 -7.047 -1.211 -4.654 1.00 0.00 C ATOM 296 CG LEU A 20 -6.304 -0.345 -5.698 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.407 -0.948 -7.114 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.683 1.150 -5.698 1.00 0.00 C ATOM 0 H LEU A 20 -8.304 -0.018 -2.798 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.915 -0.626 -5.563 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.630 -1.002 -3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.847 -2.261 -4.868 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.262 -0.369 -5.379 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.873 -0.312 -7.820 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.966 -1.945 -7.118 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.455 -1.014 -7.406 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.109 1.671 -6.464 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.747 1.256 -5.908 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.461 1.582 -4.722 1.00 0.00 H new ATOM 310 N HIS A 21 -8.835 -2.912 -3.118 1.00 0.00 N ATOM 311 CA HIS A 21 -9.245 -4.209 -2.628 1.00 0.00 C ATOM 312 C HIS A 21 -10.326 -4.003 -1.588 1.00 0.00 C ATOM 313 O HIS A 21 -11.423 -3.554 -1.918 1.00 0.00 O ATOM 314 CB HIS A 21 -8.020 -4.985 -2.070 1.00 0.00 C ATOM 315 CG HIS A 21 -6.913 -5.068 -3.084 1.00 0.00 C ATOM 316 ND1 HIS A 21 -6.907 -5.913 -4.174 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.791 -4.305 -3.203 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.789 -5.625 -4.885 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.079 -4.656 -4.336 1.00 0.00 N ATOM 0 H HIS A 21 -8.178 -2.452 -2.487 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.653 -4.818 -3.435 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.654 -4.491 -1.170 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.326 -5.990 -1.780 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.497 -3.532 -2.508 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.510 -6.131 -5.798 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.203 -4.256 -4.672 1.00 0.00 H new ATOM 327 N ASN A 22 -10.017 -4.330 -0.313 1.00 0.00 N ATOM 328 CA ASN A 22 -10.918 -4.224 0.820 1.00 0.00 C ATOM 329 C ASN A 22 -10.124 -4.611 2.047 1.00 0.00 C ATOM 330 O ASN A 22 -10.473 -5.552 2.758 1.00 0.00 O ATOM 331 CB ASN A 22 -12.277 -5.026 0.722 1.00 0.00 C ATOM 332 CG ASN A 22 -12.162 -6.536 0.394 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.196 -7.377 1.300 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.059 -6.871 -0.927 1.00 0.00 N ATOM 0 H ASN A 22 -9.097 -4.686 -0.052 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.271 -3.193 0.858 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.805 -4.921 1.670 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.897 -4.556 -0.042 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.006 -7.852 -1.202 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.035 -6.140 -1.638 1.00 0.00 H new ATOM 341 N THR A 23 -9.014 -3.881 2.334 1.00 0.00 N ATOM 342 CA THR A 23 -8.142 -4.183 3.451 1.00 0.00 C ATOM 343 C THR A 23 -7.645 -2.856 3.977 1.00 0.00 C ATOM 344 O THR A 23 -7.991 -1.796 3.460 1.00 0.00 O ATOM 345 CB THR A 23 -7.053 -5.212 3.092 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.550 -5.884 4.237 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.877 -4.641 2.276 1.00 0.00 C ATOM 0 H THR A 23 -8.718 -3.073 1.786 1.00 0.00 H new ATOM 0 HA THR A 23 -8.673 -4.695 4.254 1.00 0.00 H new ATOM 0 HB THR A 23 -7.570 -5.924 2.449 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.626 -6.165 4.072 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.159 -5.434 2.069 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.250 -4.234 1.336 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.389 -3.850 2.845 1.00 0.00 H new ATOM 355 N SER A 24 -6.820 -2.900 5.051 1.00 0.00 N ATOM 356 CA SER A 24 -6.268 -1.735 5.706 1.00 0.00 C ATOM 357 C SER A 24 -4.881 -2.092 6.178 1.00 0.00 C ATOM 358 O SER A 24 -4.332 -1.431 7.054 1.00 0.00 O ATOM 359 CB SER A 24 -7.173 -1.180 6.852 1.00 0.00 C ATOM 360 OG SER A 24 -7.545 -2.173 7.804 1.00 0.00 O ATOM 0 H SER A 24 -6.525 -3.777 5.480 1.00 0.00 H new ATOM 0 HA SER A 24 -6.218 -0.911 4.994 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.647 -0.374 7.364 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.074 -0.747 6.417 1.00 0.00 H new ATOM 0 HG SER A 24 -8.108 -1.768 8.496 1.00 0.00 H new ATOM 366 N ARG A 25 -4.284 -3.170 5.599 1.00 0.00 N ATOM 367 CA ARG A 25 -2.933 -3.624 5.860 1.00 0.00 C ATOM 368 C ARG A 25 -2.269 -3.559 4.514 1.00 0.00 C ATOM 369 O ARG A 25 -2.733 -4.140 3.534 1.00 0.00 O ATOM 370 CB ARG A 25 -2.805 -5.073 6.414 1.00 0.00 C ATOM 371 CG ARG A 25 -3.382 -5.320 7.826 1.00 0.00 C ATOM 372 CD ARG A 25 -4.914 -5.450 7.923 1.00 0.00 C ATOM 373 NE ARG A 25 -5.410 -6.455 6.916 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.540 -7.799 7.158 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.250 -8.329 8.381 1.00 0.00 N ATOM 376 NH2 ARG A 25 -5.964 -8.618 6.150 1.00 0.00 N ATOM 0 H ARG A 25 -4.768 -3.753 4.916 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.491 -3.003 6.639 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.301 -5.750 5.719 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.749 -5.343 6.424 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.935 -6.231 8.224 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.066 -4.501 8.473 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.198 -5.760 8.929 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.382 -4.482 7.744 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.667 -6.112 5.990 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.930 -7.723 9.136 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.353 -9.331 8.540 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.179 -8.228 5.232 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.065 -9.619 6.315 1.00 0.00 H new ATOM 390 N GLY A 26 -1.152 -2.812 4.465 1.00 0.00 N ATOM 391 CA GLY A 26 -0.428 -2.546 3.248 1.00 0.00 C ATOM 392 C GLY A 26 0.371 -1.323 3.491 1.00 0.00 C ATOM 393 O GLY A 26 -0.176 -0.276 3.820 1.00 0.00 O ATOM 0 H GLY A 26 -0.736 -2.379 5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.217 -3.386 2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.113 -2.402 2.413 1.00 0.00 H new ATOM 397 N LYS A 27 1.710 -1.452 3.324 1.00 0.00 N ATOM 398 CA LYS A 27 2.732 -0.498 3.682 1.00 0.00 C ATOM 399 C LYS A 27 3.389 -0.112 2.384 1.00 0.00 C ATOM 400 O LYS A 27 2.729 -0.017 1.351 1.00 0.00 O ATOM 401 CB LYS A 27 3.771 -1.125 4.656 1.00 0.00 C ATOM 402 CG LYS A 27 3.162 -1.549 6.000 1.00 0.00 C ATOM 403 CD LYS A 27 4.213 -2.076 6.989 1.00 0.00 C ATOM 404 CE LYS A 27 3.826 -1.892 8.464 1.00 0.00 C ATOM 405 NZ LYS A 27 2.519 -2.518 8.775 1.00 0.00 N ATOM 0 H LYS A 27 2.109 -2.292 2.905 1.00 0.00 H new ATOM 0 HA LYS A 27 2.309 0.364 4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.226 -1.994 4.181 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.570 -0.406 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.646 -0.698 6.444 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.413 -2.322 5.827 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.380 -3.136 6.797 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.159 -1.566 6.805 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.597 -2.328 9.099 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.784 -0.828 8.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.334 -2.446 9.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.766 -2.028 8.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.539 -3.520 8.497 1.00 0.00 H new ATOM 419 N CYS A 28 4.725 0.101 2.416 1.00 0.00 N ATOM 420 CA CYS A 28 5.523 0.294 1.237 1.00 0.00 C ATOM 421 C CYS A 28 6.928 -0.101 1.548 1.00 0.00 C ATOM 422 O CYS A 28 7.275 -0.406 2.688 1.00 0.00 O ATOM 423 CB CYS A 28 5.417 1.734 0.663 1.00 0.00 C ATOM 424 SG CYS A 28 5.793 3.151 1.731 1.00 0.00 S ATOM 0 H CYS A 28 5.262 0.140 3.283 1.00 0.00 H new ATOM 0 HA CYS A 28 5.139 -0.343 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.080 1.791 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.400 1.864 0.293 1.00 0.00 H new ATOM 429 N MET A 29 7.779 -0.082 0.487 1.00 0.00 N ATOM 430 CA MET A 29 9.191 -0.381 0.497 1.00 0.00 C ATOM 431 C MET A 29 9.934 0.938 0.606 1.00 0.00 C ATOM 432 O MET A 29 9.663 1.727 1.510 1.00 0.00 O ATOM 433 CB MET A 29 9.547 -1.220 -0.759 1.00 0.00 C ATOM 434 CG MET A 29 10.763 -2.140 -0.573 1.00 0.00 C ATOM 435 SD MET A 29 11.223 -3.023 -2.097 1.00 0.00 S ATOM 436 CE MET A 29 12.720 -3.792 -1.414 1.00 0.00 C ATOM 0 H MET A 29 7.450 0.162 -0.447 1.00 0.00 H new ATOM 0 HA MET A 29 9.488 -0.993 1.348 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.684 -1.827 -1.034 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.740 -0.544 -1.592 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.612 -1.547 -0.232 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.546 -2.866 0.210 1.00 0.00 H new ATOM 0 HE1 MET A 29 13.197 -4.404 -2.180 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.412 -3.015 -1.088 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.451 -4.419 -0.564 1.00 0.00 H new ATOM 446 N ASN A 30 10.874 1.224 -0.329 1.00 0.00 N ATOM 447 CA ASN A 30 11.603 2.479 -0.437 1.00 0.00 C ATOM 448 C ASN A 30 10.873 3.539 -1.249 1.00 0.00 C ATOM 449 O ASN A 30 10.941 4.723 -0.919 1.00 0.00 O ATOM 450 CB ASN A 30 13.080 2.272 -0.909 1.00 0.00 C ATOM 451 CG ASN A 30 13.218 1.220 -2.031 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.878 1.470 -3.192 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.738 0.012 -1.654 1.00 0.00 N ATOM 0 H ASN A 30 11.143 0.552 -1.047 1.00 0.00 H new ATOM 0 HA ASN A 30 11.652 2.876 0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.479 3.223 -1.261 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.688 1.967 -0.057 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.859 -0.729 -2.344 1.00 0.00 H new ATOM 0 HD22 ASN A 30 14.005 -0.148 -0.682 1.00 0.00 H new ATOM 460 N LYS A 31 10.189 3.131 -2.349 1.00 0.00 N ATOM 461 CA LYS A 31 9.691 4.033 -3.372 1.00 0.00 C ATOM 462 C LYS A 31 8.269 3.767 -3.807 1.00 0.00 C ATOM 463 O LYS A 31 7.712 4.628 -4.487 1.00 0.00 O ATOM 464 CB LYS A 31 10.566 3.986 -4.651 1.00 0.00 C ATOM 465 CG LYS A 31 11.993 4.521 -4.444 1.00 0.00 C ATOM 466 CD LYS A 31 12.861 4.457 -5.711 1.00 0.00 C ATOM 467 CE LYS A 31 13.074 5.811 -6.406 1.00 0.00 C ATOM 468 NZ LYS A 31 11.794 6.429 -6.826 1.00 0.00 N ATOM 0 H LYS A 31 9.975 2.151 -2.535 1.00 0.00 H new ATOM 0 HA LYS A 31 9.731 5.010 -2.890 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.621 2.957 -5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.080 4.567 -5.435 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.939 5.554 -4.102 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.476 3.948 -3.653 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.834 4.040 -5.449 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.399 3.768 -6.418 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.598 6.487 -5.730 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.713 5.674 -7.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.984 7.340 -7.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.305 5.797 -7.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.193 6.584 -5.991 1.00 0.00 H new ATOM 482 N LYS A 32 7.636 2.600 -3.501 1.00 0.00 N ATOM 483 CA LYS A 32 6.389 2.240 -4.151 1.00 0.00 C ATOM 484 C LYS A 32 5.493 1.508 -3.201 1.00 0.00 C ATOM 485 O LYS A 32 5.972 0.818 -2.305 1.00 0.00 O ATOM 486 CB LYS A 32 6.601 1.432 -5.445 1.00 0.00 C ATOM 487 CG LYS A 32 7.226 0.040 -5.277 1.00 0.00 C ATOM 488 CD LYS A 32 7.669 -0.536 -6.624 1.00 0.00 C ATOM 489 CE LYS A 32 8.245 -1.951 -6.502 1.00 0.00 C ATOM 490 NZ LYS A 32 8.771 -2.433 -7.798 1.00 0.00 N ATOM 0 H LYS A 32 7.977 1.920 -2.821 1.00 0.00 H new ATOM 0 HA LYS A 32 5.905 3.171 -4.446 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.637 1.318 -5.940 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.235 2.015 -6.113 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.083 0.102 -4.606 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.504 -0.631 -4.811 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.818 -0.552 -7.305 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.419 0.120 -7.066 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.042 -1.958 -5.759 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.471 -2.631 -6.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.154 -3.393 -7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.004 -2.449 -8.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.526 -1.797 -8.125 1.00 0.00 H new ATOM 517 N ARG A 34 2.775 -1.122 -1.591 1.00 0.00 N ATOM 518 CA ARG A 34 2.626 -2.554 -1.429 1.00 0.00 C ATOM 519 C ARG A 34 1.274 -2.723 -0.789 1.00 0.00 C ATOM 520 O ARG A 34 0.682 -1.769 -0.285 1.00 0.00 O ATOM 521 CB ARG A 34 3.722 -3.171 -0.509 1.00 0.00 C ATOM 522 CG ARG A 34 4.962 -3.712 -1.248 1.00 0.00 C ATOM 523 CD ARG A 34 5.745 -2.695 -2.093 1.00 0.00 C ATOM 524 NE ARG A 34 7.012 -3.329 -2.605 1.00 0.00 N ATOM 525 CZ ARG A 34 7.060 -4.217 -3.648 1.00 0.00 C ATOM 526 NH1 ARG A 34 5.930 -4.576 -4.324 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.263 -4.746 -4.021 1.00 0.00 N ATOM 0 HA ARG A 34 2.724 -3.063 -2.388 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.045 -2.413 0.205 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.277 -3.983 0.067 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.641 -4.140 -0.510 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.645 -4.526 -1.899 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.134 -2.355 -2.929 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.983 -1.816 -1.494 1.00 0.00 H new ATOM 0 HE ARG A 34 7.889 -3.082 -2.147 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.028 -4.182 -4.056 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.987 -5.239 -5.097 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.113 -4.479 -3.525 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.311 -5.408 -4.796 1.00 0.00 H new ATOM 541 N CYS A 35 0.759 -3.978 -0.790 1.00 0.00 N ATOM 542 CA CYS A 35 -0.486 -4.320 -0.157 1.00 0.00 C ATOM 543 C CYS A 35 -0.285 -5.702 0.375 1.00 0.00 C ATOM 544 O CYS A 35 0.217 -6.596 -0.303 1.00 0.00 O ATOM 545 CB CYS A 35 -1.722 -4.180 -1.082 1.00 0.00 C ATOM 546 SG CYS A 35 -3.239 -3.745 -0.182 1.00 0.00 S ATOM 0 H CYS A 35 1.219 -4.769 -1.241 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.724 -3.619 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.521 -3.417 -1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.879 -5.118 -1.614 1.00 0.00 H new ATOM 551 N TYR A 36 -0.647 -5.851 1.664 1.00 0.00 N ATOM 552 CA TYR A 36 -0.212 -6.914 2.541 1.00 0.00 C ATOM 553 C TYR A 36 -1.431 -7.428 3.262 1.00 0.00 C ATOM 554 O TYR A 36 -1.526 -7.344 4.484 1.00 0.00 O ATOM 555 CB TYR A 36 0.827 -6.367 3.567 1.00 0.00 C ATOM 556 CG TYR A 36 2.190 -6.134 2.961 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.863 -7.151 2.260 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.853 -4.910 3.172 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.173 -6.958 1.801 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.167 -4.717 2.730 1.00 0.00 C ATOM 561 CZ TYR A 36 4.832 -5.746 2.050 1.00 0.00 C ATOM 562 OH TYR A 36 6.170 -5.569 1.630 1.00 0.00 O ATOM 0 H TYR A 36 -1.278 -5.197 2.126 1.00 0.00 H new ATOM 0 HA TYR A 36 0.264 -7.713 1.973 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.457 -5.431 3.986 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.919 -7.072 4.393 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.365 -8.091 2.073 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.340 -4.108 3.682 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.675 -7.743 1.255 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.667 -3.777 2.913 1.00 0.00 H new ATOM 0 HH TYR A 36 6.475 -4.672 1.880 1.00 0.00 H new ATOM 572 N SER A 37 -2.392 -8.003 2.497 1.00 0.00 N ATOM 573 CA SER A 37 -3.608 -8.605 3.016 1.00 0.00 C ATOM 574 C SER A 37 -3.320 -10.042 3.493 1.00 0.00 C ATOM 575 O SER A 37 -2.830 -10.854 2.666 1.00 0.00 O ATOM 576 CB SER A 37 -4.771 -8.610 1.989 1.00 0.00 C ATOM 577 OG SER A 37 -4.397 -9.186 0.742 1.00 0.00 O ATOM 578 OXT SER A 37 -3.588 -10.335 4.688 1.00 0.00 O ATOM 0 H SER A 37 -2.325 -8.053 1.480 1.00 0.00 H new ATOM 0 HA SER A 37 -3.932 -7.989 3.855 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.614 -9.164 2.403 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.111 -7.587 1.825 1.00 0.00 H new ATOM 0 HG SER A 37 -3.766 -9.920 0.897 1.00 0.00 H new