USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=14 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 Set 1.1: A 29 MET CE :methyl 150:sc= 0 (180deg=-0.127) USER MOD Set 1.2: A 30 ASN : amide:sc= -0.842 X(o=-0.84,f=-0.38) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0593 USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-1.4) 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 54:sc= 0.00117 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 K(o=0,f=-1.4!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0.118 X(o=0.12,f=0) USER MOD Single : A 23 THR OG1 : rot -152:sc= 0.302 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 168:sc=-0.000283 (180deg=-0.119) USER MOD Single : A 31 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00173) USER MOD Single : A 32 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0306) 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 0.064 -3.002 -5.395 1.00 0.00 N ATOM 36 CA THR A 3 -0.179 -1.761 -6.125 1.00 0.00 C ATOM 37 C THR A 3 1.122 -1.351 -6.820 1.00 0.00 C ATOM 38 O THR A 3 2.156 -1.997 -6.648 1.00 0.00 O ATOM 39 CB THR A 3 -0.838 -0.648 -5.270 1.00 0.00 C ATOM 40 OG1 THR A 3 0.053 0.192 -4.550 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.805 -1.251 -4.235 1.00 0.00 C ATOM 0 HA THR A 3 -0.936 -1.935 -6.890 1.00 0.00 H new ATOM 0 HB THR A 3 -1.342 -0.033 -6.015 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.460 0.858 -4.047 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.255 -0.450 -3.648 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.588 -1.807 -4.750 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.258 -1.923 -3.574 1.00 0.00 H new ATOM 49 N ASN A 4 1.093 -0.241 -7.599 1.00 0.00 N ATOM 50 CA ASN A 4 2.255 0.309 -8.255 1.00 0.00 C ATOM 51 C ASN A 4 2.112 1.814 -8.268 1.00 0.00 C ATOM 52 O ASN A 4 2.254 2.461 -9.305 1.00 0.00 O ATOM 53 CB ASN A 4 2.520 -0.294 -9.676 1.00 0.00 C ATOM 54 CG ASN A 4 1.342 -0.259 -10.680 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.208 0.126 -10.378 1.00 0.00 O ATOM 56 ND2 ASN A 4 1.661 -0.689 -11.941 1.00 0.00 N ATOM 0 H ASN A 4 0.239 0.288 -7.777 1.00 0.00 H new ATOM 0 HA ASN A 4 3.146 0.029 -7.692 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.361 0.239 -10.120 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.830 -1.332 -9.552 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.949 -0.699 -12.672 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.610 -0.999 -12.149 1.00 0.00 H new ATOM 63 N VAL A 5 1.869 2.409 -7.060 1.00 0.00 N ATOM 64 CA VAL A 5 1.895 3.850 -6.794 1.00 0.00 C ATOM 65 C VAL A 5 3.294 4.188 -6.284 1.00 0.00 C ATOM 66 O VAL A 5 4.174 3.333 -6.292 1.00 0.00 O ATOM 67 CB VAL A 5 0.792 4.298 -5.819 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.391 5.770 -6.069 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.435 3.381 -5.990 1.00 0.00 C ATOM 0 H VAL A 5 1.644 1.864 -6.228 1.00 0.00 H new ATOM 0 HA VAL A 5 1.683 4.399 -7.711 1.00 0.00 H new ATOM 0 HB VAL A 5 1.173 4.224 -4.800 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.390 6.059 -5.366 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.260 6.413 -5.930 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.019 5.878 -7.088 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.221 3.693 -5.302 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.801 3.450 -7.014 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.152 2.351 -5.775 1.00 0.00 H new ATOM 79 N SER A 6 3.531 5.444 -5.824 1.00 0.00 N ATOM 80 CA SER A 6 4.767 5.901 -5.212 1.00 0.00 C ATOM 81 C SER A 6 4.491 6.185 -3.756 1.00 0.00 C ATOM 82 O SER A 6 3.509 6.844 -3.414 1.00 0.00 O ATOM 83 CB SER A 6 5.404 7.126 -5.926 1.00 0.00 C ATOM 84 OG SER A 6 4.455 8.140 -6.249 1.00 0.00 O ATOM 0 H SER A 6 2.827 6.180 -5.880 1.00 0.00 H new ATOM 0 HA SER A 6 5.511 5.111 -5.313 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.177 7.551 -5.286 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.895 6.792 -6.840 1.00 0.00 H new ATOM 0 HG SER A 6 4.911 8.885 -6.694 1.00 0.00 H new ATOM 90 N CYS A 7 5.382 5.669 -2.874 1.00 0.00 N ATOM 91 CA CYS A 7 5.238 5.797 -1.427 1.00 0.00 C ATOM 92 C CYS A 7 6.578 6.115 -0.805 1.00 0.00 C ATOM 93 O CYS A 7 7.633 5.758 -1.319 1.00 0.00 O ATOM 94 CB CYS A 7 4.555 4.558 -0.793 1.00 0.00 C ATOM 95 SG CYS A 7 4.382 4.540 1.028 1.00 0.00 S ATOM 0 H CYS A 7 6.216 5.155 -3.159 1.00 0.00 H new ATOM 0 HA CYS A 7 4.567 6.630 -1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.560 4.461 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.119 3.673 -1.088 1.00 0.00 H new ATOM 100 N THR A 8 6.512 6.795 0.375 1.00 0.00 N ATOM 101 CA THR A 8 7.614 7.136 1.255 1.00 0.00 C ATOM 102 C THR A 8 7.301 6.619 2.656 1.00 0.00 C ATOM 103 O THR A 8 8.162 6.013 3.293 1.00 0.00 O ATOM 104 CB THR A 8 7.953 8.635 1.256 1.00 0.00 C ATOM 105 OG1 THR A 8 6.797 9.460 1.407 1.00 0.00 O ATOM 106 CG2 THR A 8 8.653 8.989 -0.075 1.00 0.00 C ATOM 0 H THR A 8 5.620 7.131 0.739 1.00 0.00 H new ATOM 0 HA THR A 8 8.514 6.650 0.877 1.00 0.00 H new ATOM 0 HB THR A 8 8.604 8.825 2.109 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.065 10.403 1.403 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.898 10.051 -0.086 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.568 8.404 -0.172 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.987 8.762 -0.908 1.00 0.00 H new ATOM 114 N THR A 9 6.062 6.875 3.176 1.00 0.00 N ATOM 115 CA THR A 9 5.647 6.629 4.557 1.00 0.00 C ATOM 116 C THR A 9 4.615 5.517 4.619 1.00 0.00 C ATOM 117 O THR A 9 3.708 5.458 3.796 1.00 0.00 O ATOM 118 CB THR A 9 5.096 7.889 5.241 1.00 0.00 C ATOM 119 OG1 THR A 9 4.139 8.585 4.442 1.00 0.00 O ATOM 120 CG2 THR A 9 6.272 8.839 5.529 1.00 0.00 C ATOM 0 H THR A 9 5.313 7.272 2.609 1.00 0.00 H new ATOM 0 HA THR A 9 6.542 6.325 5.100 1.00 0.00 H new ATOM 0 HB THR A 9 4.591 7.572 6.153 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.822 9.376 4.926 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.900 9.741 6.015 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.989 8.343 6.183 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.761 9.107 4.592 1.00 0.00 H new ATOM 128 N SER A 10 4.707 4.641 5.664 1.00 0.00 N ATOM 129 CA SER A 10 3.801 3.530 5.954 1.00 0.00 C ATOM 130 C SER A 10 2.615 3.999 6.797 1.00 0.00 C ATOM 131 O SER A 10 2.529 3.747 7.999 1.00 0.00 O ATOM 132 CB SER A 10 4.553 2.321 6.591 1.00 0.00 C ATOM 133 OG SER A 10 5.360 2.691 7.708 1.00 0.00 O ATOM 0 H SER A 10 5.459 4.710 6.350 1.00 0.00 H new ATOM 0 HA SER A 10 3.397 3.168 5.009 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.825 1.574 6.907 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.183 1.853 5.834 1.00 0.00 H new ATOM 0 HG SER A 10 4.812 3.174 8.362 1.00 0.00 H new ATOM 139 N LYS A 11 1.691 4.720 6.116 1.00 0.00 N ATOM 140 CA LYS A 11 0.534 5.403 6.657 1.00 0.00 C ATOM 141 C LYS A 11 -0.231 5.914 5.455 1.00 0.00 C ATOM 142 O LYS A 11 -1.462 5.872 5.426 1.00 0.00 O ATOM 143 CB LYS A 11 0.847 6.584 7.625 1.00 0.00 C ATOM 144 CG LYS A 11 -0.391 7.120 8.371 1.00 0.00 C ATOM 145 CD LYS A 11 -0.095 8.300 9.312 1.00 0.00 C ATOM 146 CE LYS A 11 0.177 9.616 8.571 1.00 0.00 C ATOM 147 NZ LYS A 11 0.356 10.734 9.525 1.00 0.00 N ATOM 0 H LYS A 11 1.757 4.836 5.105 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.024 4.699 7.274 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.587 6.257 8.356 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.298 7.398 7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.136 7.431 7.639 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.832 6.309 8.950 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.940 8.439 9.986 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.768 8.054 9.930 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.070 9.513 7.954 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.651 9.837 7.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.539 11.613 9.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.506 10.845 10.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.162 10.531 10.151 1.00 0.00 H new ATOM 161 N GLU A 12 0.514 6.399 4.414 1.00 0.00 N ATOM 162 CA GLU A 12 0.094 6.912 3.118 1.00 0.00 C ATOM 163 C GLU A 12 -0.693 5.972 2.207 1.00 0.00 C ATOM 164 O GLU A 12 -1.499 6.408 1.388 1.00 0.00 O ATOM 165 CB GLU A 12 1.378 7.349 2.366 1.00 0.00 C ATOM 166 CG GLU A 12 1.215 8.592 1.481 1.00 0.00 C ATOM 167 CD GLU A 12 2.592 9.014 0.972 1.00 0.00 C ATOM 168 OE1 GLU A 12 3.235 8.200 0.256 1.00 0.00 O ATOM 169 OE2 GLU A 12 3.024 10.151 1.298 1.00 0.00 O ATOM 0 H GLU A 12 1.530 6.433 4.496 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.609 7.714 3.341 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.163 7.542 3.098 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.718 6.520 1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.552 8.375 0.643 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.757 9.402 2.048 1.00 0.00 H new ATOM 189 N TRP A 14 -2.763 3.376 3.002 1.00 0.00 N ATOM 190 CA TRP A 14 -3.838 2.734 3.741 1.00 0.00 C ATOM 191 C TRP A 14 -5.203 3.089 3.181 1.00 0.00 C ATOM 192 O TRP A 14 -6.176 2.396 3.463 1.00 0.00 O ATOM 193 CB TRP A 14 -3.766 3.080 5.265 1.00 0.00 C ATOM 194 CG TRP A 14 -2.558 2.465 5.964 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.252 2.464 5.559 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.623 1.568 7.091 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.520 1.578 6.297 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.343 0.984 7.218 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.672 1.186 7.926 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -1.108 -0.039 8.124 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.440 0.135 8.828 1.00 0.00 C ATOM 202 CH2 TRP A 14 -2.185 -0.490 8.896 1.00 0.00 C ATOM 0 HA TRP A 14 -3.701 1.659 3.625 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.734 4.163 5.384 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.676 2.732 5.753 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.854 3.079 4.765 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.476 1.389 6.182 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.631 1.682 7.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.125 -0.474 8.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.237 -0.196 9.477 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.048 -1.334 9.556 1.00 0.00 H new ATOM 213 N SER A 15 -5.293 4.166 2.345 1.00 0.00 N ATOM 214 CA SER A 15 -6.434 4.551 1.531 1.00 0.00 C ATOM 215 C SER A 15 -6.380 3.915 0.151 1.00 0.00 C ATOM 216 O SER A 15 -7.328 4.040 -0.620 1.00 0.00 O ATOM 217 CB SER A 15 -6.573 6.102 1.437 1.00 0.00 C ATOM 218 OG SER A 15 -5.373 6.744 1.007 1.00 0.00 O ATOM 0 H SER A 15 -4.512 4.812 2.232 1.00 0.00 H new ATOM 0 HA SER A 15 -7.326 4.171 2.029 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.378 6.348 0.745 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.860 6.495 2.412 1.00 0.00 H new ATOM 0 HG SER A 15 -5.517 7.712 0.964 1.00 0.00 H new ATOM 224 N VAL A 16 -5.248 3.223 -0.189 1.00 0.00 N ATOM 225 CA VAL A 16 -4.987 2.614 -1.487 1.00 0.00 C ATOM 226 C VAL A 16 -5.392 1.150 -1.452 1.00 0.00 C ATOM 227 O VAL A 16 -5.909 0.635 -2.441 1.00 0.00 O ATOM 228 CB VAL A 16 -3.534 2.781 -1.947 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.370 2.355 -3.426 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.115 4.259 -1.772 1.00 0.00 C ATOM 0 H VAL A 16 -4.482 3.083 0.470 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.592 3.140 -2.226 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.895 2.141 -1.339 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.331 2.483 -3.728 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.654 1.309 -3.537 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.010 2.973 -4.056 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.082 4.385 -2.097 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.765 4.895 -2.373 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.202 4.540 -0.722 1.00 0.00 H new ATOM 240 N CYS A 17 -5.203 0.450 -0.291 1.00 0.00 N ATOM 241 CA CYS A 17 -5.627 -0.933 -0.065 1.00 0.00 C ATOM 242 C CYS A 17 -7.096 -1.071 0.330 1.00 0.00 C ATOM 243 O CYS A 17 -7.620 -2.182 0.319 1.00 0.00 O ATOM 244 CB CYS A 17 -4.753 -1.629 1.016 1.00 0.00 C ATOM 245 SG CYS A 17 -3.089 -2.037 0.407 1.00 0.00 S ATOM 0 H CYS A 17 -4.739 0.859 0.520 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.494 -1.423 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.669 -0.977 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.249 -2.541 1.348 1.00 0.00 H new ATOM 250 N GLN A 18 -7.804 0.050 0.668 1.00 0.00 N ATOM 251 CA GLN A 18 -9.243 0.094 0.939 1.00 0.00 C ATOM 252 C GLN A 18 -10.027 0.315 -0.336 1.00 0.00 C ATOM 253 O GLN A 18 -11.082 -0.284 -0.535 1.00 0.00 O ATOM 254 CB GLN A 18 -9.657 1.221 1.922 1.00 0.00 C ATOM 255 CG GLN A 18 -9.129 1.015 3.345 1.00 0.00 C ATOM 256 CD GLN A 18 -9.499 2.220 4.216 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.071 3.349 3.945 1.00 0.00 O ATOM 258 NE2 GLN A 18 -10.314 1.967 5.286 1.00 0.00 N ATOM 0 H GLN A 18 -7.360 0.964 0.757 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.469 -0.872 1.391 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.292 2.175 1.542 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.745 1.284 1.952 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.550 0.104 3.771 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.047 0.887 3.326 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.640 1.017 5.466 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.596 2.728 5.904 1.00 0.00 H new ATOM 267 N ARG A 19 -9.506 1.212 -1.224 1.00 0.00 N ATOM 268 CA ARG A 19 -10.118 1.644 -2.478 1.00 0.00 C ATOM 269 C ARG A 19 -10.011 0.623 -3.596 1.00 0.00 C ATOM 270 O ARG A 19 -10.900 0.525 -4.441 1.00 0.00 O ATOM 271 CB ARG A 19 -9.669 3.072 -2.892 1.00 0.00 C ATOM 272 CG ARG A 19 -8.401 3.276 -3.749 1.00 0.00 C ATOM 273 CD ARG A 19 -8.726 3.583 -5.224 1.00 0.00 C ATOM 274 NE ARG A 19 -8.685 2.324 -6.043 1.00 0.00 N ATOM 275 CZ ARG A 19 -9.232 2.221 -7.294 1.00 0.00 C ATOM 276 NH1 ARG A 19 -9.801 3.303 -7.900 1.00 0.00 N ATOM 277 NH2 ARG A 19 -9.218 1.015 -7.935 1.00 0.00 N ATOM 0 H ARG A 19 -8.606 1.663 -1.060 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.188 1.711 -2.279 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.499 3.527 -3.432 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.533 3.645 -1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.813 4.094 -3.332 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.783 2.380 -3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.713 4.040 -5.298 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.010 4.304 -5.618 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.226 1.504 -5.647 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.823 4.203 -7.421 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.205 3.212 -8.832 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.803 0.201 -7.482 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.623 0.928 -8.867 1.00 0.00 H new ATOM 291 N LEU A 20 -8.895 -0.163 -3.607 1.00 0.00 N ATOM 292 CA LEU A 20 -8.553 -1.177 -4.584 1.00 0.00 C ATOM 293 C LEU A 20 -9.097 -2.533 -4.187 1.00 0.00 C ATOM 294 O LEU A 20 -9.601 -3.271 -5.032 1.00 0.00 O ATOM 295 CB LEU A 20 -7.016 -1.230 -4.784 1.00 0.00 C ATOM 296 CG LEU A 20 -6.493 -2.238 -5.833 1.00 0.00 C ATOM 297 CD1 LEU A 20 -7.095 -2.040 -7.237 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.956 -2.220 -5.892 1.00 0.00 C ATOM 0 H LEU A 20 -8.184 -0.081 -2.880 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.018 -0.907 -5.532 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.674 -0.234 -5.067 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.555 -1.465 -3.825 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.828 -3.219 -5.497 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.681 -2.783 -7.919 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.178 -2.156 -7.188 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.853 -1.041 -7.599 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.612 -2.937 -6.637 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.614 -1.222 -6.165 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.551 -2.488 -4.916 1.00 0.00 H new ATOM 310 N HIS A 21 -8.992 -2.895 -2.877 1.00 0.00 N ATOM 311 CA HIS A 21 -9.421 -4.161 -2.333 1.00 0.00 C ATOM 312 C HIS A 21 -10.484 -3.825 -1.314 1.00 0.00 C ATOM 313 O HIS A 21 -11.516 -3.249 -1.656 1.00 0.00 O ATOM 314 CB HIS A 21 -8.224 -4.944 -1.726 1.00 0.00 C ATOM 315 CG HIS A 21 -7.154 -5.223 -2.746 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.237 -6.216 -3.697 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.969 -4.590 -2.975 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.104 -6.141 -4.440 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.302 -5.174 -4.037 1.00 0.00 N ATOM 0 H HIS A 21 -8.591 -2.277 -2.172 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.825 -4.823 -3.098 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.798 -4.372 -0.902 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.581 -5.886 -1.309 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.601 -3.749 -2.406 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.884 -6.799 -5.268 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.394 -4.915 -4.422 1.00 0.00 H new ATOM 327 N ASN A 22 -10.232 -4.192 -0.038 1.00 0.00 N ATOM 328 CA ASN A 22 -11.132 -4.018 1.087 1.00 0.00 C ATOM 329 C ASN A 22 -10.375 -4.458 2.322 1.00 0.00 C ATOM 330 O ASN A 22 -10.818 -5.337 3.059 1.00 0.00 O ATOM 331 CB ASN A 22 -12.535 -4.726 0.965 1.00 0.00 C ATOM 332 CG ASN A 22 -12.520 -6.128 0.313 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.867 -6.259 -0.868 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.139 -7.178 1.099 1.00 0.00 N ATOM 0 H ASN A 22 -9.354 -4.635 0.231 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.414 -2.966 1.132 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.966 -4.813 1.962 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.198 -4.083 0.386 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.132 -8.124 0.718 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.862 -7.016 2.067 1.00 0.00 H new ATOM 341 N THR A 23 -9.190 -3.843 2.579 1.00 0.00 N ATOM 342 CA THR A 23 -8.358 -4.154 3.729 1.00 0.00 C ATOM 343 C THR A 23 -7.744 -2.839 4.121 1.00 0.00 C ATOM 344 O THR A 23 -7.993 -1.824 3.481 1.00 0.00 O ATOM 345 CB THR A 23 -7.363 -5.302 3.478 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.881 -5.875 4.688 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.171 -4.928 2.573 1.00 0.00 C ATOM 0 H THR A 23 -8.800 -3.116 1.979 1.00 0.00 H new ATOM 0 HA THR A 23 -8.934 -4.564 4.558 1.00 0.00 H new ATOM 0 HB THR A 23 -7.952 -6.043 2.938 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.987 -6.247 4.540 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.522 -5.795 2.450 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.540 -4.610 1.598 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.608 -4.115 3.031 1.00 0.00 H new ATOM 355 N SER A 24 -6.905 -2.827 5.184 1.00 0.00 N ATOM 356 CA SER A 24 -6.266 -1.631 5.696 1.00 0.00 C ATOM 357 C SER A 24 -4.786 -1.889 5.819 1.00 0.00 C ATOM 358 O SER A 24 -4.013 -0.955 5.996 1.00 0.00 O ATOM 359 CB SER A 24 -6.905 -1.094 7.016 1.00 0.00 C ATOM 360 OG SER A 24 -6.949 -2.050 8.072 1.00 0.00 O ATOM 0 H SER A 24 -6.661 -3.670 5.705 1.00 0.00 H new ATOM 0 HA SER A 24 -6.430 -0.822 4.984 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.342 -0.223 7.352 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.919 -0.755 6.804 1.00 0.00 H new ATOM 0 HG SER A 24 -7.359 -1.644 8.864 1.00 0.00 H new ATOM 366 N ARG A 25 -4.335 -3.173 5.689 1.00 0.00 N ATOM 367 CA ARG A 25 -2.968 -3.603 5.922 1.00 0.00 C ATOM 368 C ARG A 25 -2.283 -3.594 4.577 1.00 0.00 C ATOM 369 O ARG A 25 -2.681 -4.279 3.637 1.00 0.00 O ATOM 370 CB ARG A 25 -2.842 -5.014 6.563 1.00 0.00 C ATOM 371 CG ARG A 25 -3.322 -5.127 8.029 1.00 0.00 C ATOM 372 CD ARG A 25 -4.845 -5.113 8.257 1.00 0.00 C ATOM 373 NE ARG A 25 -5.494 -6.167 7.395 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.788 -7.437 7.818 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.561 -7.826 9.105 1.00 0.00 N ATOM 376 NH2 ARG A 25 -6.316 -8.330 6.930 1.00 0.00 N ATOM 0 H ARG A 25 -4.948 -3.939 5.411 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.511 -2.923 6.641 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.410 -5.720 5.958 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.798 -5.323 6.517 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.923 -6.051 8.448 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.885 -4.305 8.595 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.068 -5.300 9.308 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.250 -4.130 8.015 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.730 -5.918 6.434 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.165 -7.167 9.775 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.787 -8.776 9.398 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.487 -8.049 5.965 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.539 -9.278 7.232 1.00 0.00 H new ATOM 390 N GLY A 26 -1.254 -2.730 4.490 1.00 0.00 N ATOM 391 CA GLY A 26 -0.577 -2.405 3.261 1.00 0.00 C ATOM 392 C GLY A 26 0.293 -1.238 3.559 1.00 0.00 C ATOM 393 O GLY A 26 -0.177 -0.218 4.050 1.00 0.00 O ATOM 0 H GLY A 26 -0.877 -2.238 5.300 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.014 -3.250 2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.293 -2.165 2.475 1.00 0.00 H new ATOM 397 N LYS A 27 1.612 -1.379 3.267 1.00 0.00 N ATOM 398 CA LYS A 27 2.675 -0.472 3.644 1.00 0.00 C ATOM 399 C LYS A 27 3.391 -0.178 2.354 1.00 0.00 C ATOM 400 O LYS A 27 2.776 -0.199 1.290 1.00 0.00 O ATOM 401 CB LYS A 27 3.648 -1.093 4.688 1.00 0.00 C ATOM 402 CG LYS A 27 2.945 -1.654 5.937 1.00 0.00 C ATOM 403 CD LYS A 27 3.933 -2.235 6.959 1.00 0.00 C ATOM 404 CE LYS A 27 3.255 -3.043 8.075 1.00 0.00 C ATOM 405 NZ LYS A 27 2.660 -4.295 7.546 1.00 0.00 N ATOM 0 H LYS A 27 1.958 -2.177 2.734 1.00 0.00 H new ATOM 0 HA LYS A 27 2.280 0.422 4.126 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.215 -1.893 4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.367 -0.334 4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.364 -0.862 6.409 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.241 -2.430 5.636 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.646 -2.875 6.440 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.503 -1.420 7.406 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.985 -3.283 8.849 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.479 -2.439 8.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.391 -4.913 8.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.816 -4.067 6.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.355 -4.783 6.946 1.00 0.00 H new ATOM 419 N CYS A 28 4.719 0.089 2.411 1.00 0.00 N ATOM 420 CA CYS A 28 5.518 0.324 1.231 1.00 0.00 C ATOM 421 C CYS A 28 6.940 -0.016 1.544 1.00 0.00 C ATOM 422 O CYS A 28 7.288 -0.339 2.680 1.00 0.00 O ATOM 423 CB CYS A 28 5.360 1.771 0.672 1.00 0.00 C ATOM 424 SG CYS A 28 5.750 3.203 1.714 1.00 0.00 S ATOM 0 H CYS A 28 5.244 0.143 3.284 1.00 0.00 H new ATOM 0 HA CYS A 28 5.162 -0.322 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.983 1.842 -0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.325 1.880 0.348 1.00 0.00 H new ATOM 429 N MET A 29 7.810 0.070 0.496 1.00 0.00 N ATOM 430 CA MET A 29 9.233 -0.178 0.527 1.00 0.00 C ATOM 431 C MET A 29 9.921 1.169 0.632 1.00 0.00 C ATOM 432 O MET A 29 9.568 1.970 1.499 1.00 0.00 O ATOM 433 CB MET A 29 9.640 -1.038 -0.701 1.00 0.00 C ATOM 434 CG MET A 29 10.821 -1.984 -0.426 1.00 0.00 C ATOM 435 SD MET A 29 11.148 -3.184 -1.760 1.00 0.00 S ATOM 436 CE MET A 29 11.702 -2.028 -3.049 1.00 0.00 C ATOM 0 H MET A 29 7.490 0.332 -0.436 1.00 0.00 H new ATOM 0 HA MET A 29 9.546 -0.766 1.390 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.781 -1.627 -1.022 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.900 -0.376 -1.527 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.718 -1.388 -0.262 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.627 -2.529 0.498 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.416 -2.528 -3.703 1.00 0.00 H new ATOM 0 HE2 MET A 29 10.844 -1.697 -3.634 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.178 -1.165 -2.584 1.00 0.00 H new ATOM 446 N ASN A 30 10.905 1.472 -0.255 1.00 0.00 N ATOM 447 CA ASN A 30 11.581 2.762 -0.336 1.00 0.00 C ATOM 448 C ASN A 30 10.857 3.788 -1.198 1.00 0.00 C ATOM 449 O ASN A 30 10.889 4.979 -0.890 1.00 0.00 O ATOM 450 CB ASN A 30 13.096 2.645 -0.710 1.00 0.00 C ATOM 451 CG ASN A 30 13.395 1.593 -1.797 1.00 0.00 C ATOM 452 OD1 ASN A 30 13.807 0.474 -1.469 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.204 1.971 -3.095 1.00 0.00 N ATOM 0 H ASN A 30 11.246 0.800 -0.942 1.00 0.00 H new ATOM 0 HA ASN A 30 11.541 3.150 0.682 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.451 3.617 -1.052 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.663 2.396 0.187 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.404 1.316 -3.851 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.862 2.908 -3.308 1.00 0.00 H new ATOM 460 N LYS A 31 10.224 3.347 -2.315 1.00 0.00 N ATOM 461 CA LYS A 31 9.751 4.226 -3.371 1.00 0.00 C ATOM 462 C LYS A 31 8.409 3.829 -3.947 1.00 0.00 C ATOM 463 O LYS A 31 7.925 4.560 -4.809 1.00 0.00 O ATOM 464 CB LYS A 31 10.760 4.283 -4.550 1.00 0.00 C ATOM 465 CG LYS A 31 12.017 5.121 -4.262 1.00 0.00 C ATOM 466 CD LYS A 31 13.040 5.048 -5.403 1.00 0.00 C ATOM 467 CE LYS A 31 14.211 6.028 -5.247 1.00 0.00 C ATOM 468 NZ LYS A 31 14.972 5.775 -4.000 1.00 0.00 N ATOM 0 H LYS A 31 10.035 2.361 -2.492 1.00 0.00 H new ATOM 0 HA LYS A 31 9.647 5.198 -2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 31 11.064 3.267 -4.803 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.256 4.693 -5.426 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.729 6.160 -4.101 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.480 4.772 -3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.433 4.033 -5.462 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.533 5.249 -6.347 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.877 5.939 -6.105 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.833 7.050 -5.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.765 6.444 -3.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.346 5.901 -3.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 15.340 4.802 -4.009 1.00 0.00 H new ATOM 482 N LYS A 32 7.758 2.697 -3.551 1.00 0.00 N ATOM 483 CA LYS A 32 6.532 2.285 -4.212 1.00 0.00 C ATOM 484 C LYS A 32 5.606 1.656 -3.226 1.00 0.00 C ATOM 485 O LYS A 32 6.048 0.986 -2.298 1.00 0.00 O ATOM 486 CB LYS A 32 6.743 1.358 -5.426 1.00 0.00 C ATOM 487 CG LYS A 32 7.206 -0.070 -5.104 1.00 0.00 C ATOM 488 CD LYS A 32 7.625 -0.829 -6.363 1.00 0.00 C ATOM 489 CE LYS A 32 8.210 -2.219 -6.074 1.00 0.00 C ATOM 490 NZ LYS A 32 7.221 -3.089 -5.393 1.00 0.00 N ATOM 0 H LYS A 32 8.068 2.084 -2.797 1.00 0.00 H new ATOM 0 HA LYS A 32 6.089 3.195 -4.617 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.807 1.300 -5.982 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.478 1.818 -6.087 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.043 -0.032 -4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.401 -0.609 -4.606 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.760 -0.936 -7.018 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.363 -0.238 -6.905 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.525 -2.685 -7.008 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.099 -2.119 -5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.621 -4.041 -5.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.991 -2.689 -4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.356 -3.148 -5.968 1.00 0.00 H new ATOM 517 N ARG A 34 2.684 -0.832 -1.723 1.00 0.00 N ATOM 518 CA ARG A 34 2.499 -2.267 -1.674 1.00 0.00 C ATOM 519 C ARG A 34 1.210 -2.506 -0.929 1.00 0.00 C ATOM 520 O ARG A 34 0.566 -1.569 -0.455 1.00 0.00 O ATOM 521 CB ARG A 34 3.692 -2.989 -0.985 1.00 0.00 C ATOM 522 CG ARG A 34 5.028 -2.722 -1.708 1.00 0.00 C ATOM 523 CD ARG A 34 6.226 -3.517 -1.174 1.00 0.00 C ATOM 524 NE ARG A 34 6.027 -4.974 -1.492 1.00 0.00 N ATOM 525 CZ ARG A 34 7.017 -5.910 -1.356 1.00 0.00 C ATOM 526 NH1 ARG A 34 8.258 -5.557 -0.908 1.00 0.00 N ATOM 527 NH2 ARG A 34 6.756 -7.214 -1.658 1.00 0.00 N ATOM 0 HA ARG A 34 2.454 -2.678 -2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.768 -2.656 0.050 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.501 -4.062 -0.962 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.903 -2.950 -2.766 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.256 -1.659 -1.636 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.150 -3.156 -1.626 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.322 -3.376 -0.097 1.00 0.00 H new ATOM 0 HE ARG A 34 5.112 -5.279 -1.824 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.457 -4.585 -0.670 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.986 -6.265 -0.812 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.828 -7.486 -1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.489 -7.917 -1.559 1.00 0.00 H new ATOM 541 N CYS A 35 0.801 -3.795 -0.823 1.00 0.00 N ATOM 542 CA CYS A 35 -0.394 -4.214 -0.135 1.00 0.00 C ATOM 543 C CYS A 35 -0.027 -5.538 0.474 1.00 0.00 C ATOM 544 O CYS A 35 0.712 -6.331 -0.106 1.00 0.00 O ATOM 545 CB CYS A 35 -1.657 -4.282 -1.039 1.00 0.00 C ATOM 546 SG CYS A 35 -3.217 -4.000 -0.133 1.00 0.00 S ATOM 0 H CYS A 35 1.322 -4.571 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.694 -3.484 0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.567 -3.539 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.697 -5.259 -1.521 1.00 0.00 H new ATOM 551 N TYR A 36 -0.527 -5.762 1.705 1.00 0.00 N ATOM 552 CA TYR A 36 -0.081 -6.798 2.611 1.00 0.00 C ATOM 553 C TYR A 36 -1.325 -7.334 3.272 1.00 0.00 C ATOM 554 O TYR A 36 -1.553 -7.127 4.462 1.00 0.00 O ATOM 555 CB TYR A 36 0.884 -6.198 3.678 1.00 0.00 C ATOM 556 CG TYR A 36 2.283 -6.008 3.147 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.044 -7.094 2.679 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.878 -4.735 3.180 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.372 -6.912 2.271 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.200 -4.543 2.761 1.00 0.00 C ATOM 561 CZ TYR A 36 4.954 -5.637 2.321 1.00 0.00 C ATOM 562 OH TYR A 36 6.307 -5.454 1.962 1.00 0.00 O ATOM 0 H TYR A 36 -1.281 -5.196 2.095 1.00 0.00 H new ATOM 0 HA TYR A 36 0.462 -7.584 2.087 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.494 -5.239 4.018 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.914 -6.855 4.547 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.601 -8.078 2.634 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.306 -3.891 3.535 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.948 -7.754 1.918 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.636 -3.555 2.777 1.00 0.00 H new ATOM 0 HH TYR A 36 6.545 -4.508 2.054 1.00 0.00 H new ATOM 572 N SER A 37 -2.168 -8.049 2.484 1.00 0.00 N ATOM 573 CA SER A 37 -3.457 -8.574 2.896 1.00 0.00 C ATOM 574 C SER A 37 -3.288 -9.802 3.809 1.00 0.00 C ATOM 575 O SER A 37 -2.671 -10.799 3.352 1.00 0.00 O ATOM 576 CB SER A 37 -4.322 -8.996 1.687 1.00 0.00 C ATOM 577 OG SER A 37 -4.570 -7.883 0.838 1.00 0.00 O ATOM 578 OXT SER A 37 -3.773 -9.747 4.971 1.00 0.00 O ATOM 0 H SER A 37 -1.944 -8.273 1.515 1.00 0.00 H new ATOM 0 HA SER A 37 -3.955 -7.768 3.434 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.815 -9.782 1.127 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.267 -9.412 2.036 1.00 0.00 H new ATOM 0 HG SER A 37 -5.117 -8.168 0.077 1.00 0.00 H new