USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=13 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 180:sc= -0.0161 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.041) 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= -0.0145 USER MOD Single : A 10 SER OG : rot 55:sc= 0.00133 USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 0.0393 (180deg=0.037) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0.35) USER MOD Single : A 21 HIS : no HD1:sc= -0.529 X(o=-0.53,f=-0.067) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 23 THR OG1 : rot -97:sc= 0.212 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0151) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.988 X(o=-0.99,f=-0.63) USER MOD Single : A 31 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0585) 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 ----------------------------------------------------------------- ATOM 35 N THR A 3 0.436 -3.138 -5.739 1.00 0.00 N ATOM 36 CA THR A 3 -0.004 -1.906 -6.371 1.00 0.00 C ATOM 37 C THR A 3 1.196 -1.413 -7.174 1.00 0.00 C ATOM 38 O THR A 3 2.243 -2.059 -7.200 1.00 0.00 O ATOM 39 CB THR A 3 -0.650 -0.862 -5.415 1.00 0.00 C ATOM 40 OG1 THR A 3 0.242 0.059 -4.805 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.427 -1.538 -4.265 1.00 0.00 C ATOM 0 HA THR A 3 -0.853 -2.090 -7.030 1.00 0.00 H new ATOM 0 HB THR A 3 -1.301 -0.307 -6.090 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.262 0.670 -4.228 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.862 -0.774 -3.621 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.221 -2.159 -4.679 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.747 -2.159 -3.682 1.00 0.00 H new ATOM 49 N ASN A 4 1.063 -0.229 -7.826 1.00 0.00 N ATOM 50 CA ASN A 4 2.123 0.413 -8.567 1.00 0.00 C ATOM 51 C ASN A 4 1.918 1.908 -8.447 1.00 0.00 C ATOM 52 O ASN A 4 1.969 2.642 -9.433 1.00 0.00 O ATOM 53 CB ASN A 4 2.218 -0.073 -10.054 1.00 0.00 C ATOM 54 CG ASN A 4 0.873 -0.092 -10.818 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.025 -0.962 -10.587 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.704 0.884 -11.763 1.00 0.00 N ATOM 0 H ASN A 4 0.189 0.297 -7.837 1.00 0.00 H new ATOM 0 HA ASN A 4 3.088 0.135 -8.142 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.914 0.573 -10.589 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.641 -1.077 -10.067 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.153 0.916 -12.315 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.435 1.579 -11.915 1.00 0.00 H new ATOM 63 N VAL A 5 1.717 2.392 -7.186 1.00 0.00 N ATOM 64 CA VAL A 5 1.626 3.802 -6.803 1.00 0.00 C ATOM 65 C VAL A 5 2.979 4.173 -6.212 1.00 0.00 C ATOM 66 O VAL A 5 3.925 3.396 -6.304 1.00 0.00 O ATOM 67 CB VAL A 5 0.456 4.077 -5.842 1.00 0.00 C ATOM 68 CG1 VAL A 5 -0.011 5.549 -5.918 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.715 3.150 -6.220 1.00 0.00 C ATOM 0 H VAL A 5 1.612 1.768 -6.386 1.00 0.00 H new ATOM 0 HA VAL A 5 1.406 4.426 -7.669 1.00 0.00 H new ATOM 0 HB VAL A 5 0.791 3.887 -4.822 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.838 5.704 -5.225 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.815 6.207 -5.650 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.340 5.774 -6.932 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.554 3.331 -5.548 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.022 3.351 -7.246 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.399 2.110 -6.133 1.00 0.00 H new ATOM 79 N SER A 6 3.105 5.375 -5.596 1.00 0.00 N ATOM 80 CA SER A 6 4.289 5.854 -4.908 1.00 0.00 C ATOM 81 C SER A 6 3.963 5.994 -3.441 1.00 0.00 C ATOM 82 O SER A 6 2.922 6.536 -3.070 1.00 0.00 O ATOM 83 CB SER A 6 4.865 7.171 -5.502 1.00 0.00 C ATOM 84 OG SER A 6 3.866 8.159 -5.749 1.00 0.00 O ATOM 0 H SER A 6 2.342 6.051 -5.575 1.00 0.00 H new ATOM 0 HA SER A 6 5.084 5.122 -5.047 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.607 7.578 -4.815 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.383 6.946 -6.434 1.00 0.00 H new ATOM 0 HG SER A 6 4.286 8.963 -6.119 1.00 0.00 H new ATOM 90 N CYS A 7 4.887 5.494 -2.584 1.00 0.00 N ATOM 91 CA CYS A 7 4.769 5.578 -1.130 1.00 0.00 C ATOM 92 C CYS A 7 6.112 5.970 -0.564 1.00 0.00 C ATOM 93 O CYS A 7 7.167 5.654 -1.111 1.00 0.00 O ATOM 94 CB CYS A 7 4.176 4.290 -0.496 1.00 0.00 C ATOM 95 SG CYS A 7 4.192 4.101 1.335 1.00 0.00 S ATOM 0 H CYS A 7 5.735 5.021 -2.896 1.00 0.00 H new ATOM 0 HA CYS A 7 4.044 6.349 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.140 4.209 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.712 3.440 -0.918 1.00 0.00 H new ATOM 100 N THR A 8 6.056 6.676 0.597 1.00 0.00 N ATOM 101 CA THR A 8 7.174 7.151 1.389 1.00 0.00 C ATOM 102 C THR A 8 7.008 6.602 2.798 1.00 0.00 C ATOM 103 O THR A 8 7.931 5.996 3.341 1.00 0.00 O ATOM 104 CB THR A 8 7.333 8.681 1.374 1.00 0.00 C ATOM 105 OG1 THR A 8 6.106 9.371 1.609 1.00 0.00 O ATOM 106 CG2 THR A 8 7.890 9.112 -0.002 1.00 0.00 C ATOM 0 H THR A 8 5.161 6.934 1.013 1.00 0.00 H new ATOM 0 HA THR A 8 8.101 6.786 0.947 1.00 0.00 H new ATOM 0 HB THR A 8 8.014 8.944 2.183 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.266 10.338 1.590 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.007 10.195 -0.024 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.858 8.639 -0.167 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.198 8.806 -0.787 1.00 0.00 H new ATOM 114 N THR A 9 5.815 6.829 3.421 1.00 0.00 N ATOM 115 CA THR A 9 5.485 6.483 4.797 1.00 0.00 C ATOM 116 C THR A 9 4.366 5.464 4.791 1.00 0.00 C ATOM 117 O THR A 9 3.459 5.527 3.964 1.00 0.00 O ATOM 118 CB THR A 9 5.098 7.699 5.653 1.00 0.00 C ATOM 119 OG1 THR A 9 4.162 8.561 5.009 1.00 0.00 O ATOM 120 CG2 THR A 9 6.372 8.507 5.963 1.00 0.00 C ATOM 0 H THR A 9 5.037 7.279 2.939 1.00 0.00 H new ATOM 0 HA THR A 9 6.381 6.066 5.256 1.00 0.00 H new ATOM 0 HB THR A 9 4.624 7.320 6.558 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.951 9.315 5.599 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.114 9.374 6.571 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.077 7.879 6.508 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.828 8.840 5.030 1.00 0.00 H new ATOM 128 N SER A 10 4.407 4.519 5.775 1.00 0.00 N ATOM 129 CA SER A 10 3.460 3.431 5.994 1.00 0.00 C ATOM 130 C SER A 10 2.324 3.878 6.904 1.00 0.00 C ATOM 131 O SER A 10 2.211 3.457 8.053 1.00 0.00 O ATOM 132 CB SER A 10 4.174 2.153 6.531 1.00 0.00 C ATOM 133 OG SER A 10 5.010 2.406 7.659 1.00 0.00 O ATOM 0 H SER A 10 5.155 4.514 6.468 1.00 0.00 H new ATOM 0 HA SER A 10 3.022 3.164 5.032 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.422 1.412 6.804 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.775 1.718 5.732 1.00 0.00 H new ATOM 0 HG SER A 10 4.489 2.852 8.359 1.00 0.00 H new ATOM 139 N LYS A 11 1.461 4.758 6.339 1.00 0.00 N ATOM 140 CA LYS A 11 0.353 5.447 6.965 1.00 0.00 C ATOM 141 C LYS A 11 -0.388 6.114 5.827 1.00 0.00 C ATOM 142 O LYS A 11 -1.618 6.111 5.806 1.00 0.00 O ATOM 143 CB LYS A 11 0.753 6.513 8.040 1.00 0.00 C ATOM 144 CG LYS A 11 0.693 6.022 9.504 1.00 0.00 C ATOM 145 CD LYS A 11 -0.669 6.206 10.209 1.00 0.00 C ATOM 146 CE LYS A 11 -1.826 5.323 9.710 1.00 0.00 C ATOM 147 NZ LYS A 11 -1.533 3.883 9.897 1.00 0.00 N ATOM 0 H LYS A 11 1.546 5.010 5.354 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.242 4.724 7.523 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.766 6.856 7.829 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.096 7.376 7.935 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.954 4.964 9.526 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.454 6.550 10.078 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.530 6.017 11.273 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.968 7.249 10.107 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.739 5.582 10.246 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.008 5.524 8.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.341 3.318 9.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.685 3.628 9.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.367 3.691 10.905 1.00 0.00 H new ATOM 161 N GLU A 12 0.365 6.717 4.855 1.00 0.00 N ATOM 162 CA GLU A 12 -0.085 7.509 3.717 1.00 0.00 C ATOM 163 C GLU A 12 -0.883 6.769 2.646 1.00 0.00 C ATOM 164 O GLU A 12 -1.869 7.288 2.128 1.00 0.00 O ATOM 165 CB GLU A 12 1.160 8.180 3.070 1.00 0.00 C ATOM 166 CG GLU A 12 0.964 9.625 2.572 1.00 0.00 C ATOM 167 CD GLU A 12 0.164 9.685 1.273 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.634 9.104 0.258 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.928 10.316 1.277 1.00 0.00 O ATOM 0 H GLU A 12 1.382 6.641 4.870 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.794 8.230 4.124 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.971 8.174 3.798 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.483 7.567 2.228 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.451 10.205 3.339 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.938 10.090 2.418 1.00 0.00 H new ATOM 189 N TRP A 14 -2.613 3.897 2.779 1.00 0.00 N ATOM 190 CA TRP A 14 -3.552 3.007 3.440 1.00 0.00 C ATOM 191 C TRP A 14 -4.969 3.177 2.914 1.00 0.00 C ATOM 192 O TRP A 14 -5.750 2.234 2.980 1.00 0.00 O ATOM 193 CB TRP A 14 -3.497 3.166 4.992 1.00 0.00 C ATOM 194 CG TRP A 14 -2.223 2.603 5.620 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.957 2.541 5.100 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.185 1.831 6.837 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.167 1.718 5.853 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.899 1.250 6.911 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.152 1.555 7.801 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.576 0.346 7.912 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.834 0.619 8.797 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.573 0.006 8.833 1.00 0.00 C ATOM 0 HA TRP A 14 -3.244 1.989 3.202 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.579 4.223 5.244 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.360 2.666 5.431 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.629 3.069 4.217 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.808 1.490 5.659 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.114 2.045 7.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.413 -0.082 7.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.570 0.367 9.546 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.368 -0.742 9.585 1.00 0.00 H new ATOM 213 N SER A 15 -5.314 4.368 2.329 1.00 0.00 N ATOM 214 CA SER A 15 -6.534 4.658 1.582 1.00 0.00 C ATOM 215 C SER A 15 -6.364 4.368 0.091 1.00 0.00 C ATOM 216 O SER A 15 -7.212 4.734 -0.722 1.00 0.00 O ATOM 217 CB SER A 15 -7.030 6.115 1.830 1.00 0.00 C ATOM 218 OG SER A 15 -6.025 7.096 1.578 1.00 0.00 O ATOM 0 H SER A 15 -4.699 5.180 2.382 1.00 0.00 H new ATOM 0 HA SER A 15 -7.307 3.987 1.956 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.892 6.313 1.192 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.369 6.207 2.862 1.00 0.00 H new ATOM 0 HG SER A 15 -6.390 7.989 1.747 1.00 0.00 H new ATOM 224 N VAL A 16 -5.254 3.662 -0.278 1.00 0.00 N ATOM 225 CA VAL A 16 -4.954 3.119 -1.594 1.00 0.00 C ATOM 226 C VAL A 16 -5.412 1.687 -1.603 1.00 0.00 C ATOM 227 O VAL A 16 -6.176 1.327 -2.489 1.00 0.00 O ATOM 228 CB VAL A 16 -3.478 3.257 -1.985 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.166 2.630 -3.364 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.117 4.758 -1.987 1.00 0.00 C ATOM 0 H VAL A 16 -4.514 3.457 0.393 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.486 3.695 -2.351 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.876 2.713 -1.257 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.107 2.757 -3.590 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.408 1.567 -3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.762 3.124 -4.131 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.070 4.880 -2.263 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.745 5.282 -2.707 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.281 5.173 -0.992 1.00 0.00 H new ATOM 240 N CYS A 17 -4.999 0.856 -0.597 1.00 0.00 N ATOM 241 CA CYS A 17 -5.346 -0.564 -0.463 1.00 0.00 C ATOM 242 C CYS A 17 -6.804 -0.871 -0.093 1.00 0.00 C ATOM 243 O CYS A 17 -7.233 -2.015 -0.232 1.00 0.00 O ATOM 244 CB CYS A 17 -4.416 -1.261 0.587 1.00 0.00 C ATOM 245 SG CYS A 17 -2.880 -1.930 -0.130 1.00 0.00 S ATOM 0 H CYS A 17 -4.397 1.183 0.158 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.199 -0.959 -1.468 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.161 -0.544 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.966 -2.071 1.066 1.00 0.00 H new ATOM 250 N GLN A 18 -7.601 0.135 0.387 1.00 0.00 N ATOM 251 CA GLN A 18 -9.010 0.006 0.764 1.00 0.00 C ATOM 252 C GLN A 18 -9.921 0.198 -0.429 1.00 0.00 C ATOM 253 O GLN A 18 -10.932 -0.487 -0.570 1.00 0.00 O ATOM 254 CB GLN A 18 -9.446 1.029 1.848 1.00 0.00 C ATOM 255 CG GLN A 18 -8.755 0.788 3.197 1.00 0.00 C ATOM 256 CD GLN A 18 -9.128 1.880 4.206 1.00 0.00 C ATOM 257 OE1 GLN A 18 -8.278 2.677 4.618 1.00 0.00 O ATOM 258 NE2 GLN A 18 -10.435 1.901 4.609 1.00 0.00 N ATOM 0 H GLN A 18 -7.248 1.083 0.519 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.102 -1.003 1.166 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.219 2.038 1.503 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.526 0.973 1.982 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.043 -0.188 3.588 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -7.674 0.770 3.058 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.095 1.218 4.236 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.750 2.599 5.283 1.00 0.00 H new ATOM 267 N ARG A 19 -9.548 1.161 -1.318 1.00 0.00 N ATOM 268 CA ARG A 19 -10.256 1.529 -2.540 1.00 0.00 C ATOM 269 C ARG A 19 -9.889 0.648 -3.727 1.00 0.00 C ATOM 270 O ARG A 19 -10.543 0.683 -4.767 1.00 0.00 O ATOM 271 CB ARG A 19 -10.037 3.012 -2.904 1.00 0.00 C ATOM 272 CG ARG A 19 -10.496 3.942 -1.769 1.00 0.00 C ATOM 273 CD ARG A 19 -10.733 5.384 -2.229 1.00 0.00 C ATOM 274 NE ARG A 19 -9.448 5.943 -2.779 1.00 0.00 N ATOM 275 CZ ARG A 19 -9.332 7.222 -3.256 1.00 0.00 C ATOM 276 NH1 ARG A 19 -10.390 8.082 -3.219 1.00 0.00 N ATOM 277 NH2 ARG A 19 -8.140 7.637 -3.777 1.00 0.00 N ATOM 0 H ARG A 19 -8.704 1.717 -1.179 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.312 1.370 -2.323 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.981 3.185 -3.113 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.586 3.249 -3.815 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.416 3.550 -1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.745 3.938 -0.979 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.512 5.412 -2.991 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.081 5.993 -1.394 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.625 5.341 -2.797 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.283 7.776 -2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.288 9.031 -3.578 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.347 6.997 -3.808 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.043 8.587 -4.135 1.00 0.00 H new ATOM 291 N LEU A 20 -8.818 -0.175 -3.557 1.00 0.00 N ATOM 292 CA LEU A 20 -8.307 -1.191 -4.455 1.00 0.00 C ATOM 293 C LEU A 20 -8.962 -2.519 -4.164 1.00 0.00 C ATOM 294 O LEU A 20 -9.706 -3.058 -4.983 1.00 0.00 O ATOM 295 CB LEU A 20 -6.765 -1.286 -4.294 1.00 0.00 C ATOM 296 CG LEU A 20 -6.005 -0.673 -5.484 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.376 0.784 -5.833 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.490 -0.822 -5.308 1.00 0.00 C ATOM 0 H LEU A 20 -8.257 -0.121 -2.707 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.539 -0.921 -5.485 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.467 -0.777 -3.377 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.479 -2.332 -4.185 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.336 -1.256 -6.344 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.783 1.117 -6.685 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.435 0.839 -6.085 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.173 1.426 -4.976 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.979 -0.380 -6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.178 -0.313 -4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.234 -1.879 -5.239 1.00 0.00 H new ATOM 310 N HIS A 21 -8.664 -3.067 -2.957 1.00 0.00 N ATOM 311 CA HIS A 21 -9.106 -4.348 -2.459 1.00 0.00 C ATOM 312 C HIS A 21 -10.107 -4.074 -1.356 1.00 0.00 C ATOM 313 O HIS A 21 -11.195 -3.563 -1.618 1.00 0.00 O ATOM 314 CB HIS A 21 -7.890 -5.181 -1.971 1.00 0.00 C ATOM 315 CG HIS A 21 -6.897 -5.428 -3.074 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.023 -6.419 -4.023 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.763 -4.747 -3.402 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.965 -6.295 -4.863 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.174 -5.294 -4.528 1.00 0.00 N ATOM 0 H HIS A 21 -8.073 -2.579 -2.284 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.584 -4.942 -3.238 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.398 -4.658 -1.151 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.239 -6.135 -1.577 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.377 -3.897 -2.858 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.790 -6.942 -5.710 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.319 -4.991 -4.995 1.00 0.00 H new ATOM 327 N ASN A 22 -9.739 -4.414 -0.097 1.00 0.00 N ATOM 328 CA ASN A 22 -10.570 -4.265 1.086 1.00 0.00 C ATOM 329 C ASN A 22 -9.705 -4.594 2.285 1.00 0.00 C ATOM 330 O ASN A 22 -10.025 -5.474 3.083 1.00 0.00 O ATOM 331 CB ASN A 22 -11.911 -5.088 1.077 1.00 0.00 C ATOM 332 CG ASN A 22 -11.787 -6.546 0.570 1.00 0.00 C ATOM 333 OD1 ASN A 22 -10.781 -7.234 0.774 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.875 -7.018 -0.113 1.00 0.00 N ATOM 0 H ASN A 22 -8.823 -4.811 0.112 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.925 -3.235 1.120 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.315 -5.106 2.089 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.636 -4.564 0.454 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.875 -7.971 -0.476 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.686 -6.416 -0.259 1.00 0.00 H new ATOM 341 N THR A 23 -8.555 -3.883 2.417 1.00 0.00 N ATOM 342 CA THR A 23 -7.558 -4.113 3.442 1.00 0.00 C ATOM 343 C THR A 23 -7.029 -2.736 3.768 1.00 0.00 C ATOM 344 O THR A 23 -6.998 -1.848 2.923 1.00 0.00 O ATOM 345 CB THR A 23 -6.511 -5.184 3.044 1.00 0.00 C ATOM 346 OG1 THR A 23 -5.280 -5.142 3.756 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.170 -5.170 1.551 1.00 0.00 C ATOM 0 H THR A 23 -8.309 -3.119 1.787 1.00 0.00 H new ATOM 0 HA THR A 23 -7.965 -4.570 4.344 1.00 0.00 H new ATOM 0 HB THR A 23 -7.030 -6.103 3.318 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.614 -4.653 3.229 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.432 -5.943 1.339 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.072 -5.361 0.970 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.763 -4.196 1.280 1.00 0.00 H new ATOM 355 N SER A 24 -6.578 -2.550 5.035 1.00 0.00 N ATOM 356 CA SER A 24 -6.035 -1.321 5.576 1.00 0.00 C ATOM 357 C SER A 24 -4.573 -1.559 5.855 1.00 0.00 C ATOM 358 O SER A 24 -3.804 -0.617 6.006 1.00 0.00 O ATOM 359 CB SER A 24 -6.749 -0.875 6.878 1.00 0.00 C ATOM 360 OG SER A 24 -8.118 -0.595 6.618 1.00 0.00 O ATOM 0 H SER A 24 -6.593 -3.302 5.724 1.00 0.00 H new ATOM 0 HA SER A 24 -6.185 -0.521 4.851 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.668 -1.658 7.632 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.260 0.011 7.284 1.00 0.00 H new ATOM 0 HG SER A 24 -8.558 -0.316 7.448 1.00 0.00 H new ATOM 366 N ARG A 25 -4.148 -2.856 5.885 1.00 0.00 N ATOM 367 CA ARG A 25 -2.816 -3.335 6.203 1.00 0.00 C ATOM 368 C ARG A 25 -2.106 -3.503 4.877 1.00 0.00 C ATOM 369 O ARG A 25 -2.437 -4.356 4.057 1.00 0.00 O ATOM 370 CB ARG A 25 -2.768 -4.632 7.076 1.00 0.00 C ATOM 371 CG ARG A 25 -3.696 -5.795 6.667 1.00 0.00 C ATOM 372 CD ARG A 25 -5.144 -5.636 7.159 1.00 0.00 C ATOM 373 NE ARG A 25 -6.069 -6.399 6.236 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.283 -6.899 6.624 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.691 -6.825 7.923 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.098 -7.472 5.690 1.00 0.00 N ATOM 0 H ARG A 25 -4.785 -3.624 5.671 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.317 -2.608 6.844 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.743 -5.002 7.074 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.006 -4.356 8.103 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.699 -5.880 5.580 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.289 -6.727 7.059 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.238 -6.010 8.178 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.420 -4.582 7.180 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.772 -6.549 5.272 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.088 -6.392 8.623 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.599 -7.203 8.195 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.800 -7.524 4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.005 -7.848 5.966 1.00 0.00 H new ATOM 390 N GLY A 26 -1.148 -2.590 4.622 1.00 0.00 N ATOM 391 CA GLY A 26 -0.583 -2.408 3.308 1.00 0.00 C ATOM 392 C GLY A 26 0.280 -1.197 3.364 1.00 0.00 C ATOM 393 O GLY A 26 -0.210 -0.078 3.490 1.00 0.00 O ATOM 0 H GLY A 26 -0.758 -1.969 5.331 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.001 -3.282 3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.370 -2.285 2.564 1.00 0.00 H new ATOM 397 N LYS A 27 1.616 -1.422 3.278 1.00 0.00 N ATOM 398 CA LYS A 27 2.682 -0.493 3.588 1.00 0.00 C ATOM 399 C LYS A 27 3.391 -0.201 2.288 1.00 0.00 C ATOM 400 O LYS A 27 2.748 -0.078 1.247 1.00 0.00 O ATOM 401 CB LYS A 27 3.663 -1.093 4.636 1.00 0.00 C ATOM 402 CG LYS A 27 2.963 -1.692 5.869 1.00 0.00 C ATOM 403 CD LYS A 27 3.957 -2.240 6.907 1.00 0.00 C ATOM 404 CE LYS A 27 3.412 -3.430 7.711 1.00 0.00 C ATOM 405 NZ LYS A 27 2.159 -3.085 8.419 1.00 0.00 N ATOM 0 H LYS A 27 1.979 -2.323 2.968 1.00 0.00 H new ATOM 0 HA LYS A 27 2.283 0.421 4.028 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.262 -1.868 4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.352 -0.314 4.963 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.341 -0.928 6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.298 -2.494 5.550 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.871 -2.545 6.397 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.228 -1.440 7.596 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.231 -4.270 7.040 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.161 -3.754 8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.867 -3.884 9.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.316 -2.246 9.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.412 -2.882 7.724 1.00 0.00 H new ATOM 419 N CYS A 28 4.745 -0.089 2.319 1.00 0.00 N ATOM 420 CA CYS A 28 5.541 0.097 1.131 1.00 0.00 C ATOM 421 C CYS A 28 6.934 -0.402 1.352 1.00 0.00 C ATOM 422 O CYS A 28 7.314 -0.779 2.460 1.00 0.00 O ATOM 423 CB CYS A 28 5.521 1.561 0.615 1.00 0.00 C ATOM 424 SG CYS A 28 5.802 2.941 1.759 1.00 0.00 S ATOM 0 H CYS A 28 5.291 -0.128 3.180 1.00 0.00 H new ATOM 0 HA CYS A 28 5.087 -0.499 0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.272 1.636 -0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.551 1.724 0.145 1.00 0.00 H new ATOM 429 N MET A 29 7.740 -0.387 0.249 1.00 0.00 N ATOM 430 CA MET A 29 9.141 -0.735 0.180 1.00 0.00 C ATOM 431 C MET A 29 9.955 0.540 0.311 1.00 0.00 C ATOM 432 O MET A 29 9.824 1.257 1.301 1.00 0.00 O ATOM 433 CB MET A 29 9.440 -1.553 -1.107 1.00 0.00 C ATOM 434 CG MET A 29 10.650 -2.498 -0.969 1.00 0.00 C ATOM 435 SD MET A 29 11.303 -3.144 -2.546 1.00 0.00 S ATOM 436 CE MET A 29 9.901 -4.163 -3.085 1.00 0.00 C ATOM 0 H MET A 29 7.376 -0.109 -0.662 1.00 0.00 H new ATOM 0 HA MET A 29 9.426 -1.391 1.002 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.559 -2.140 -1.368 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.620 -0.864 -1.932 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.449 -1.968 -0.451 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.365 -3.340 -0.338 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.138 -4.632 -4.040 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.705 -4.935 -2.341 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.017 -3.535 -3.199 1.00 0.00 H new ATOM 446 N ASN A 30 10.805 0.862 -0.699 1.00 0.00 N ATOM 447 CA ASN A 30 11.606 2.074 -0.782 1.00 0.00 C ATOM 448 C ASN A 30 10.857 3.257 -1.380 1.00 0.00 C ATOM 449 O ASN A 30 11.014 4.386 -0.917 1.00 0.00 O ATOM 450 CB ASN A 30 12.989 1.841 -1.481 1.00 0.00 C ATOM 451 CG ASN A 30 12.906 1.022 -2.787 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.785 -0.207 -2.747 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.006 1.721 -3.956 1.00 0.00 N ATOM 0 H ASN A 30 10.944 0.248 -1.501 1.00 0.00 H new ATOM 0 HA ASN A 30 11.818 2.345 0.252 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.441 2.809 -1.700 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.654 1.329 -0.785 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.982 1.228 -4.849 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.104 2.736 -3.936 1.00 0.00 H new ATOM 460 N LYS A 31 10.055 3.012 -2.446 1.00 0.00 N ATOM 461 CA LYS A 31 9.496 4.051 -3.296 1.00 0.00 C ATOM 462 C LYS A 31 8.062 3.814 -3.719 1.00 0.00 C ATOM 463 O LYS A 31 7.474 4.737 -4.279 1.00 0.00 O ATOM 464 CB LYS A 31 10.313 4.211 -4.608 1.00 0.00 C ATOM 465 CG LYS A 31 11.692 4.868 -4.421 1.00 0.00 C ATOM 466 CD LYS A 31 12.516 4.883 -5.719 1.00 0.00 C ATOM 467 CE LYS A 31 12.781 6.286 -6.284 1.00 0.00 C ATOM 468 NZ LYS A 31 13.628 7.084 -5.365 1.00 0.00 N ATOM 0 H LYS A 31 9.785 2.070 -2.729 1.00 0.00 H new ATOM 0 HA LYS A 31 9.539 4.942 -2.670 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.450 3.228 -5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.733 4.806 -5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.559 5.890 -4.067 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.245 4.332 -3.649 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.472 4.392 -5.534 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.995 4.293 -6.473 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.271 6.203 -7.254 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.834 6.800 -6.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.986 7.924 -5.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.064 7.383 -4.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.430 6.506 -5.042 1.00 0.00 H new ATOM 482 N LYS A 32 7.456 2.609 -3.534 1.00 0.00 N ATOM 483 CA LYS A 32 6.202 2.276 -4.189 1.00 0.00 C ATOM 484 C LYS A 32 5.313 1.583 -3.211 1.00 0.00 C ATOM 485 O LYS A 32 5.804 0.879 -2.333 1.00 0.00 O ATOM 486 CB LYS A 32 6.385 1.406 -5.448 1.00 0.00 C ATOM 487 CG LYS A 32 6.836 -0.042 -5.196 1.00 0.00 C ATOM 488 CD LYS A 32 7.291 -0.746 -6.473 1.00 0.00 C ATOM 489 CE LYS A 32 7.735 -2.190 -6.206 1.00 0.00 C ATOM 490 NZ LYS A 32 8.217 -2.847 -7.443 1.00 0.00 N ATOM 0 H LYS A 32 7.828 1.870 -2.937 1.00 0.00 H new ATOM 0 HA LYS A 32 5.752 3.209 -4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.441 1.384 -5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.116 1.887 -6.097 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.652 -0.044 -4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.014 -0.602 -4.750 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.476 -0.745 -7.197 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.115 -0.190 -6.920 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.527 -2.196 -5.457 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.901 -2.758 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.509 -3.821 -7.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.453 -2.863 -8.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.028 -2.319 -7.823 1.00 0.00 H new ATOM 517 N ARG A 34 2.561 -1.132 -1.689 1.00 0.00 N ATOM 518 CA ARG A 34 2.316 -2.556 -1.730 1.00 0.00 C ATOM 519 C ARG A 34 1.161 -2.788 -0.794 1.00 0.00 C ATOM 520 O ARG A 34 0.568 -1.844 -0.271 1.00 0.00 O ATOM 521 CB ARG A 34 3.558 -3.405 -1.340 1.00 0.00 C ATOM 522 CG ARG A 34 4.691 -3.271 -2.374 1.00 0.00 C ATOM 523 CD ARG A 34 5.734 -4.391 -2.304 1.00 0.00 C ATOM 524 NE ARG A 34 6.551 -4.247 -1.052 1.00 0.00 N ATOM 525 CZ ARG A 34 7.397 -5.229 -0.614 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.405 -6.461 -1.201 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.262 -4.963 0.408 1.00 0.00 N ATOM 0 HA ARG A 34 2.089 -2.877 -2.747 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.920 -3.090 -0.361 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.269 -4.452 -1.251 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.257 -3.255 -3.374 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.191 -2.313 -2.228 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.240 -5.362 -2.317 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.383 -4.352 -3.179 1.00 0.00 H new ATOM 0 HE ARG A 34 6.472 -3.387 -0.509 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.774 -6.660 -1.978 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.042 -7.183 -0.863 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.274 -4.038 0.838 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.896 -5.689 0.741 1.00 0.00 H new ATOM 541 N CYS A 35 0.800 -4.078 -0.581 1.00 0.00 N ATOM 542 CA CYS A 35 -0.353 -4.483 0.180 1.00 0.00 C ATOM 543 C CYS A 35 0.075 -5.741 0.877 1.00 0.00 C ATOM 544 O CYS A 35 0.931 -6.485 0.399 1.00 0.00 O ATOM 545 CB CYS A 35 -1.632 -4.663 -0.687 1.00 0.00 C ATOM 546 SG CYS A 35 -3.121 -3.947 0.074 1.00 0.00 S ATOM 0 H CYS A 35 1.331 -4.865 -0.953 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.655 -3.714 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.471 -4.200 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.797 -5.726 -0.863 1.00 0.00 H new ATOM 551 N TYR A 36 -0.500 -5.960 2.074 1.00 0.00 N ATOM 552 CA TYR A 36 -0.015 -6.899 3.062 1.00 0.00 C ATOM 553 C TYR A 36 -1.238 -7.463 3.731 1.00 0.00 C ATOM 554 O TYR A 36 -1.468 -7.249 4.918 1.00 0.00 O ATOM 555 CB TYR A 36 0.889 -6.162 4.094 1.00 0.00 C ATOM 556 CG TYR A 36 2.313 -6.069 3.623 1.00 0.00 C ATOM 557 CD1 TYR A 36 3.087 -7.228 3.456 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.913 -4.816 3.414 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.446 -7.134 3.128 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.268 -4.714 3.079 1.00 0.00 C ATOM 561 CZ TYR A 36 5.040 -5.877 2.962 1.00 0.00 C ATOM 562 OH TYR A 36 6.423 -5.784 2.713 1.00 0.00 O ATOM 0 H TYR A 36 -1.340 -5.465 2.375 1.00 0.00 H new ATOM 0 HA TYR A 36 0.586 -7.690 2.613 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.498 -5.160 4.269 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.855 -6.688 5.048 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.632 -8.199 3.581 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.320 -3.919 3.513 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.035 -8.031 3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.715 -3.745 2.912 1.00 0.00 H new ATOM 0 HH TYR A 36 6.676 -4.842 2.621 1.00 0.00 H new ATOM 572 N SER A 37 -2.059 -8.211 2.954 1.00 0.00 N ATOM 573 CA SER A 37 -3.332 -8.764 3.377 1.00 0.00 C ATOM 574 C SER A 37 -3.165 -9.989 4.303 1.00 0.00 C ATOM 575 O SER A 37 -4.091 -10.231 5.118 1.00 0.00 O ATOM 576 CB SER A 37 -4.230 -9.156 2.176 1.00 0.00 C ATOM 577 OG SER A 37 -3.588 -10.088 1.312 1.00 0.00 O ATOM 578 OXT SER A 37 -2.139 -10.709 4.174 1.00 0.00 O ATOM 0 H SER A 37 -1.829 -8.443 1.988 1.00 0.00 H new ATOM 0 HA SER A 37 -3.819 -7.966 3.937 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.161 -9.586 2.545 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.493 -8.261 1.612 1.00 0.00 H new ATOM 0 HG SER A 37 -4.187 -10.311 0.569 1.00 0.00 H new