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 Set 1.1: A 29 MET CE :methyl -173:sc= -0.032 (180deg=-0.1) USER MOD Set 1.2: A 30 ASN : amide:sc= 0.00547 K(o=-0.027,f=-1.9) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.0011) 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= -0.0067 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= -0.005 (180deg=-0.108) 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) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.0331 X(o=-0.033,f=-0.021) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.2 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 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -176:sc=-0.00583 (180deg=-0.0488) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 30:sc= 0.0545 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 3 0.120 -2.714 -6.102 1.00 0.00 N ATOM 36 CA THR A 3 -0.208 -1.382 -6.594 1.00 0.00 C ATOM 37 C THR A 3 1.034 -0.829 -7.294 1.00 0.00 C ATOM 38 O THR A 3 2.127 -1.379 -7.166 1.00 0.00 O ATOM 39 CB THR A 3 -0.833 -0.450 -5.521 1.00 0.00 C ATOM 40 OG1 THR A 3 0.094 0.302 -4.752 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.685 -1.260 -4.521 1.00 0.00 C ATOM 0 HA THR A 3 -1.017 -1.443 -7.322 1.00 0.00 H new ATOM 0 HB THR A 3 -1.426 0.251 -6.108 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.391 0.858 -4.107 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.113 -0.586 -3.778 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.488 -1.768 -5.055 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.057 -1.998 -4.022 1.00 0.00 H new ATOM 49 N ASN A 4 0.872 0.302 -8.027 1.00 0.00 N ATOM 50 CA ASN A 4 1.942 1.016 -8.694 1.00 0.00 C ATOM 51 C ASN A 4 1.712 2.483 -8.409 1.00 0.00 C ATOM 52 O ASN A 4 1.744 3.338 -9.294 1.00 0.00 O ATOM 53 CB ASN A 4 2.058 0.676 -10.217 1.00 0.00 C ATOM 54 CG ASN A 4 0.704 0.661 -10.962 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.222 1.701 -11.424 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.100 -0.561 -11.082 1.00 0.00 N ATOM 0 H ASN A 4 -0.040 0.738 -8.162 1.00 0.00 H new ATOM 0 HA ASN A 4 2.913 0.706 -8.308 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.715 1.404 -10.693 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.532 -0.299 -10.326 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.791 -0.644 -11.572 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.541 -1.389 -10.682 1.00 0.00 H new ATOM 63 N VAL A 5 1.511 2.778 -7.094 1.00 0.00 N ATOM 64 CA VAL A 5 1.424 4.085 -6.465 1.00 0.00 C ATOM 65 C VAL A 5 2.761 4.256 -5.771 1.00 0.00 C ATOM 66 O VAL A 5 3.408 3.262 -5.458 1.00 0.00 O ATOM 67 CB VAL A 5 0.228 4.108 -5.501 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.228 5.293 -4.509 1.00 0.00 C ATOM 69 CG2 VAL A 5 -1.057 4.099 -6.356 1.00 0.00 C ATOM 0 H VAL A 5 1.399 2.031 -6.408 1.00 0.00 H new ATOM 0 HA VAL A 5 1.250 4.907 -7.160 1.00 0.00 H new ATOM 0 HB VAL A 5 0.292 3.226 -4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.651 5.230 -3.867 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.128 5.254 -3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.206 6.231 -5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.929 4.115 -5.702 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.071 4.978 -7.001 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.080 3.198 -6.969 1.00 0.00 H new ATOM 79 N SER A 6 3.215 5.517 -5.522 1.00 0.00 N ATOM 80 CA SER A 6 4.484 5.842 -4.879 1.00 0.00 C ATOM 81 C SER A 6 4.276 6.061 -3.393 1.00 0.00 C ATOM 82 O SER A 6 3.300 6.690 -2.979 1.00 0.00 O ATOM 83 CB SER A 6 5.204 7.060 -5.532 1.00 0.00 C ATOM 84 OG SER A 6 4.342 8.178 -5.733 1.00 0.00 O ATOM 0 H SER A 6 2.679 6.346 -5.777 1.00 0.00 H new ATOM 0 HA SER A 6 5.145 4.988 -5.025 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.039 7.362 -4.900 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.623 6.755 -6.491 1.00 0.00 H new ATOM 0 HG SER A 6 4.847 8.911 -6.143 1.00 0.00 H new ATOM 90 N CYS A 7 5.210 5.521 -2.567 1.00 0.00 N ATOM 91 CA CYS A 7 5.114 5.570 -1.115 1.00 0.00 C ATOM 92 C CYS A 7 6.491 5.802 -0.545 1.00 0.00 C ATOM 93 O CYS A 7 7.505 5.351 -1.071 1.00 0.00 O ATOM 94 CB CYS A 7 4.363 4.348 -0.516 1.00 0.00 C ATOM 95 SG CYS A 7 4.377 4.100 1.307 1.00 0.00 S ATOM 0 H CYS A 7 6.045 5.043 -2.906 1.00 0.00 H new ATOM 0 HA CYS A 7 4.488 6.412 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.322 4.415 -0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.778 3.450 -0.974 1.00 0.00 H new ATOM 100 N THR A 8 6.505 6.522 0.606 1.00 0.00 N ATOM 101 CA THR A 8 7.657 6.821 1.438 1.00 0.00 C ATOM 102 C THR A 8 7.269 6.515 2.877 1.00 0.00 C ATOM 103 O THR A 8 8.037 5.887 3.604 1.00 0.00 O ATOM 104 CB THR A 8 8.208 8.247 1.281 1.00 0.00 C ATOM 105 OG1 THR A 8 7.180 9.237 1.280 1.00 0.00 O ATOM 106 CG2 THR A 8 9.002 8.340 -0.041 1.00 0.00 C ATOM 0 H THR A 8 5.649 6.926 0.985 1.00 0.00 H new ATOM 0 HA THR A 8 8.487 6.194 1.112 1.00 0.00 H new ATOM 0 HB THR A 8 8.851 8.445 2.139 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.581 10.125 1.180 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.396 9.350 -0.159 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.828 7.629 -0.020 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.344 8.108 -0.878 1.00 0.00 H new ATOM 114 N THR A 9 6.058 6.971 3.313 1.00 0.00 N ATOM 115 CA THR A 9 5.509 6.828 4.657 1.00 0.00 C ATOM 116 C THR A 9 4.431 5.763 4.631 1.00 0.00 C ATOM 117 O THR A 9 3.553 5.787 3.772 1.00 0.00 O ATOM 118 CB THR A 9 4.957 8.148 5.214 1.00 0.00 C ATOM 119 OG1 THR A 9 4.215 8.892 4.248 1.00 0.00 O ATOM 120 CG2 THR A 9 6.142 9.009 5.687 1.00 0.00 C ATOM 0 H THR A 9 5.422 7.470 2.691 1.00 0.00 H new ATOM 0 HA THR A 9 6.317 6.531 5.326 1.00 0.00 H new ATOM 0 HB THR A 9 4.278 7.902 6.030 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.886 9.720 4.655 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.770 9.952 6.087 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.691 8.477 6.464 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.806 9.208 4.846 1.00 0.00 H new ATOM 128 N SER A 10 4.470 4.813 5.609 1.00 0.00 N ATOM 129 CA SER A 10 3.554 3.688 5.763 1.00 0.00 C ATOM 130 C SER A 10 2.359 4.065 6.630 1.00 0.00 C ATOM 131 O SER A 10 2.232 3.637 7.779 1.00 0.00 O ATOM 132 CB SER A 10 4.280 2.410 6.284 1.00 0.00 C ATOM 133 OG SER A 10 5.076 2.645 7.443 1.00 0.00 O ATOM 0 H SER A 10 5.183 4.829 6.338 1.00 0.00 H new ATOM 0 HA SER A 10 3.170 3.441 4.773 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.537 1.646 6.511 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.914 2.012 5.491 1.00 0.00 H new ATOM 0 HG SER A 10 5.503 1.808 7.722 1.00 0.00 H new ATOM 139 N LYS A 11 1.456 4.884 6.039 1.00 0.00 N ATOM 140 CA LYS A 11 0.255 5.423 6.640 1.00 0.00 C ATOM 141 C LYS A 11 -0.484 6.136 5.528 1.00 0.00 C ATOM 142 O LYS A 11 -1.713 6.104 5.474 1.00 0.00 O ATOM 143 CB LYS A 11 0.474 6.361 7.865 1.00 0.00 C ATOM 144 CG LYS A 11 -0.798 6.568 8.706 1.00 0.00 C ATOM 145 CD LYS A 11 -0.543 7.307 10.030 1.00 0.00 C ATOM 146 CE LYS A 11 -1.792 7.435 10.916 1.00 0.00 C ATOM 147 NZ LYS A 11 -2.285 6.107 11.352 1.00 0.00 N ATOM 0 H LYS A 11 1.572 5.192 5.074 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.313 4.598 7.069 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.257 5.944 8.499 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.831 7.329 7.514 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.525 7.130 8.119 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.244 5.597 8.921 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.234 6.781 10.586 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.159 8.304 9.812 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.559 8.043 11.790 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.578 7.954 10.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.018 6.230 12.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.687 5.601 10.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.496 5.556 11.746 1.00 0.00 H new ATOM 161 N GLU A 12 0.282 6.778 4.590 1.00 0.00 N ATOM 162 CA GLU A 12 -0.066 7.424 3.332 1.00 0.00 C ATOM 163 C GLU A 12 -0.949 6.656 2.354 1.00 0.00 C ATOM 164 O GLU A 12 -1.896 7.197 1.783 1.00 0.00 O ATOM 165 CB GLU A 12 1.280 7.699 2.608 1.00 0.00 C ATOM 166 CG GLU A 12 1.253 8.800 1.544 1.00 0.00 C ATOM 167 CD GLU A 12 2.625 8.869 0.877 1.00 0.00 C ATOM 168 OE1 GLU A 12 2.939 7.926 0.107 1.00 0.00 O ATOM 169 OE2 GLU A 12 3.372 9.851 1.127 1.00 0.00 O ATOM 0 H GLU A 12 1.288 6.849 4.744 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.661 8.294 3.607 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.026 7.963 3.357 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.613 6.774 2.138 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.482 8.590 0.802 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.005 9.759 1.999 1.00 0.00 H new ATOM 189 N TRP A 14 -2.513 3.569 2.720 1.00 0.00 N ATOM 190 CA TRP A 14 -3.391 2.641 3.415 1.00 0.00 C ATOM 191 C TRP A 14 -4.838 2.780 2.963 1.00 0.00 C ATOM 192 O TRP A 14 -5.625 1.848 3.117 1.00 0.00 O ATOM 193 CB TRP A 14 -3.281 2.824 4.960 1.00 0.00 C ATOM 194 CG TRP A 14 -1.980 2.286 5.542 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.720 2.309 5.007 1.00 0.00 C ATOM 196 CD2 TRP A 14 -1.894 1.467 6.723 1.00 0.00 C ATOM 197 NE1 TRP A 14 0.119 1.499 5.723 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.577 0.964 6.777 1.00 0.00 C ATOM 199 CE3 TRP A 14 -2.841 1.104 7.680 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.198 0.063 7.761 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.466 0.164 8.651 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.165 -0.360 8.678 1.00 0.00 C ATOM 0 HA TRP A 14 -3.062 1.634 3.158 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.367 3.884 5.200 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.120 2.320 5.439 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.429 2.886 4.141 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.100 1.322 5.508 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.832 1.533 7.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.817 -0.302 7.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.187 -0.160 9.387 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -0.906 -1.102 9.419 1.00 0.00 H new ATOM 213 N SER A 15 -5.201 3.954 2.360 1.00 0.00 N ATOM 214 CA SER A 15 -6.439 4.246 1.660 1.00 0.00 C ATOM 215 C SER A 15 -6.339 3.916 0.174 1.00 0.00 C ATOM 216 O SER A 15 -7.252 4.217 -0.588 1.00 0.00 O ATOM 217 CB SER A 15 -6.887 5.721 1.891 1.00 0.00 C ATOM 218 OG SER A 15 -5.866 6.667 1.581 1.00 0.00 O ATOM 0 H SER A 15 -4.575 4.760 2.365 1.00 0.00 H new ATOM 0 HA SER A 15 -7.210 3.600 2.080 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.765 5.929 1.279 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.187 5.846 2.932 1.00 0.00 H new ATOM 0 HG SER A 15 -6.201 7.574 1.742 1.00 0.00 H new ATOM 224 N VAL A 16 -5.213 3.280 -0.266 1.00 0.00 N ATOM 225 CA VAL A 16 -4.991 2.757 -1.611 1.00 0.00 C ATOM 226 C VAL A 16 -5.300 1.266 -1.624 1.00 0.00 C ATOM 227 O VAL A 16 -5.866 0.768 -2.593 1.00 0.00 O ATOM 228 CB VAL A 16 -3.573 3.049 -2.122 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.335 2.522 -3.557 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.345 4.577 -2.071 1.00 0.00 C ATOM 0 H VAL A 16 -4.414 3.121 0.348 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.665 3.268 -2.298 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.863 2.527 -1.481 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.316 2.756 -3.866 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.481 1.442 -3.577 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.040 2.996 -4.240 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.342 4.807 -2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.080 5.076 -2.702 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.452 4.927 -1.044 1.00 0.00 H new ATOM 240 N CYS A 17 -4.970 0.520 -0.521 1.00 0.00 N ATOM 241 CA CYS A 17 -5.304 -0.890 -0.305 1.00 0.00 C ATOM 242 C CYS A 17 -6.724 -1.107 0.211 1.00 0.00 C ATOM 243 O CYS A 17 -7.190 -2.240 0.277 1.00 0.00 O ATOM 244 CB CYS A 17 -4.298 -1.564 0.674 1.00 0.00 C ATOM 245 SG CYS A 17 -2.824 -2.165 -0.198 1.00 0.00 S ATOM 0 H CYS A 17 -4.445 0.918 0.258 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.236 -1.355 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.002 -0.850 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.785 -2.396 1.183 1.00 0.00 H new ATOM 250 N GLN A 18 -7.449 -0.008 0.561 1.00 0.00 N ATOM 251 CA GLN A 18 -8.833 0.029 0.974 1.00 0.00 C ATOM 252 C GLN A 18 -9.760 0.207 -0.217 1.00 0.00 C ATOM 253 O GLN A 18 -10.858 -0.350 -0.247 1.00 0.00 O ATOM 254 CB GLN A 18 -9.024 1.184 1.988 1.00 0.00 C ATOM 255 CG GLN A 18 -10.342 1.104 2.765 1.00 0.00 C ATOM 256 CD GLN A 18 -10.377 2.208 3.826 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.588 2.187 4.779 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.316 3.187 3.648 1.00 0.00 N ATOM 0 H GLN A 18 -7.032 0.923 0.553 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.088 -0.921 1.445 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.194 1.177 2.695 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.982 2.134 1.456 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.186 1.213 2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.439 0.127 3.238 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.941 3.154 2.843 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.391 3.950 4.321 1.00 0.00 H new ATOM 267 N ARG A 19 -9.311 1.000 -1.233 1.00 0.00 N ATOM 268 CA ARG A 19 -10.042 1.362 -2.438 1.00 0.00 C ATOM 269 C ARG A 19 -9.841 0.389 -3.582 1.00 0.00 C ATOM 270 O ARG A 19 -10.695 0.296 -4.461 1.00 0.00 O ATOM 271 CB ARG A 19 -9.655 2.782 -2.923 1.00 0.00 C ATOM 272 CG ARG A 19 -10.034 3.890 -1.938 1.00 0.00 C ATOM 273 CD ARG A 19 -11.546 4.048 -1.806 1.00 0.00 C ATOM 274 NE ARG A 19 -11.778 5.423 -1.276 1.00 0.00 N ATOM 275 CZ ARG A 19 -12.949 5.839 -0.700 1.00 0.00 C ATOM 276 NH1 ARG A 19 -13.998 4.982 -0.548 1.00 0.00 N ATOM 277 NH2 ARG A 19 -13.065 7.132 -0.274 1.00 0.00 N ATOM 0 H ARG A 19 -8.379 1.414 -1.212 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.094 1.332 -2.153 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.580 2.816 -3.099 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.141 2.975 -3.879 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.606 3.667 -0.960 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.599 4.833 -2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.037 3.915 -2.770 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.958 3.297 -1.132 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.016 6.097 -1.347 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.917 4.016 -0.865 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.864 5.307 -0.117 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.284 7.778 -0.386 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.933 7.451 0.156 1.00 0.00 H new ATOM 291 N LEU A 20 -8.701 -0.365 -3.600 1.00 0.00 N ATOM 292 CA LEU A 20 -8.354 -1.361 -4.596 1.00 0.00 C ATOM 293 C LEU A 20 -8.873 -2.723 -4.184 1.00 0.00 C ATOM 294 O LEU A 20 -9.419 -3.456 -5.009 1.00 0.00 O ATOM 295 CB LEU A 20 -6.819 -1.405 -4.831 1.00 0.00 C ATOM 296 CG LEU A 20 -6.316 -2.419 -5.888 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.929 -2.210 -7.287 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.781 -2.423 -5.964 1.00 0.00 C ATOM 0 H LEU A 20 -7.985 -0.272 -2.879 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.827 -1.080 -5.537 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.490 -0.409 -5.128 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.334 -1.631 -3.882 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.659 -3.396 -5.548 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.530 -2.956 -7.974 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.013 -2.313 -7.229 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.678 -1.213 -7.649 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.456 -3.144 -6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.428 -1.429 -6.239 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.369 -2.699 -4.993 1.00 0.00 H new ATOM 310 N HIS A 21 -8.703 -3.085 -2.882 1.00 0.00 N ATOM 311 CA HIS A 21 -9.100 -4.349 -2.314 1.00 0.00 C ATOM 312 C HIS A 21 -10.179 -4.025 -1.310 1.00 0.00 C ATOM 313 O HIS A 21 -11.225 -3.489 -1.671 1.00 0.00 O ATOM 314 CB HIS A 21 -7.886 -5.081 -1.681 1.00 0.00 C ATOM 315 CG HIS A 21 -6.809 -5.374 -2.690 1.00 0.00 C ATOM 316 ND1 HIS A 21 -6.853 -6.432 -3.572 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.656 -4.704 -2.974 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.730 -6.357 -4.329 1.00 0.00 C ATOM 319 NE2 HIS A 21 -4.973 -5.329 -4.003 1.00 0.00 N ATOM 0 H HIS A 21 -8.269 -2.465 -2.199 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.480 -5.038 -3.068 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.473 -4.469 -0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.222 -6.014 -1.229 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.322 -3.811 -2.467 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.484 -7.060 -5.111 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.082 -5.055 -4.417 1.00 0.00 H new ATOM 327 N ASN A 22 -9.928 -4.357 -0.024 1.00 0.00 N ATOM 328 CA ASN A 22 -10.852 -4.189 1.078 1.00 0.00 C ATOM 329 C ASN A 22 -10.090 -4.584 2.322 1.00 0.00 C ATOM 330 O ASN A 22 -10.450 -5.531 3.016 1.00 0.00 O ATOM 331 CB ASN A 22 -12.239 -4.935 0.965 1.00 0.00 C ATOM 332 CG ASN A 22 -12.188 -6.458 0.690 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.380 -7.263 1.609 1.00 0.00 O ATOM 334 ND2 ASN A 22 -11.958 -6.842 -0.600 1.00 0.00 N ATOM 0 H ASN A 22 -9.039 -4.763 0.267 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.175 -3.148 1.090 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.788 -4.775 1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.815 -4.464 0.168 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.939 -7.833 -0.841 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.805 -6.138 -1.322 1.00 0.00 H new ATOM 341 N THR A 23 -8.998 -3.839 2.637 1.00 0.00 N ATOM 342 CA THR A 23 -8.179 -4.088 3.806 1.00 0.00 C ATOM 343 C THR A 23 -7.738 -2.720 4.278 1.00 0.00 C ATOM 344 O THR A 23 -8.242 -1.703 3.804 1.00 0.00 O ATOM 345 CB THR A 23 -7.066 -5.125 3.543 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.622 -5.746 4.741 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.849 -4.594 2.760 1.00 0.00 C ATOM 0 H THR A 23 -8.678 -3.052 2.073 1.00 0.00 H new ATOM 0 HA THR A 23 -8.722 -4.579 4.614 1.00 0.00 H new ATOM 0 HB THR A 23 -7.550 -5.861 2.901 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.919 -6.396 4.531 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.124 -5.397 2.626 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.174 -4.232 1.784 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.388 -3.777 3.315 1.00 0.00 H new ATOM 355 N SER A 24 -6.795 -2.663 5.250 1.00 0.00 N ATOM 356 CA SER A 24 -6.325 -1.443 5.873 1.00 0.00 C ATOM 357 C SER A 24 -4.821 -1.446 5.803 1.00 0.00 C ATOM 358 O SER A 24 -4.215 -0.401 5.590 1.00 0.00 O ATOM 359 CB SER A 24 -6.861 -1.234 7.323 1.00 0.00 C ATOM 360 OG SER A 24 -6.713 -2.383 8.155 1.00 0.00 O ATOM 0 H SER A 24 -6.340 -3.498 5.619 1.00 0.00 H new ATOM 0 HA SER A 24 -6.723 -0.587 5.328 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.335 -0.395 7.779 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.916 -0.962 7.276 1.00 0.00 H new ATOM 0 HG SER A 24 -7.065 -2.188 9.048 1.00 0.00 H new ATOM 366 N ARG A 25 -4.180 -2.645 5.945 1.00 0.00 N ATOM 367 CA ARG A 25 -2.746 -2.837 6.064 1.00 0.00 C ATOM 368 C ARG A 25 -2.198 -3.133 4.688 1.00 0.00 C ATOM 369 O ARG A 25 -2.695 -3.976 3.943 1.00 0.00 O ATOM 370 CB ARG A 25 -2.323 -3.947 7.074 1.00 0.00 C ATOM 371 CG ARG A 25 -3.203 -5.208 7.063 1.00 0.00 C ATOM 372 CD ARG A 25 -4.385 -5.100 8.034 1.00 0.00 C ATOM 373 NE ARG A 25 -5.506 -5.950 7.511 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.529 -6.425 8.287 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.552 -6.208 9.633 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.545 -7.126 7.701 1.00 0.00 N ATOM 0 H ARG A 25 -4.693 -3.526 5.978 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.327 -1.918 6.473 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.295 -4.238 6.860 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.332 -3.525 8.079 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.579 -5.378 6.054 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.596 -6.074 7.327 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.090 -5.432 9.029 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.707 -4.063 8.126 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.506 -6.188 6.519 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.799 -5.684 10.078 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.323 -6.570 10.195 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.536 -7.291 6.694 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.312 -7.484 8.270 1.00 0.00 H new ATOM 390 N GLY A 26 -1.164 -2.347 4.338 1.00 0.00 N ATOM 391 CA GLY A 26 -0.624 -2.254 3.005 1.00 0.00 C ATOM 392 C GLY A 26 0.278 -1.066 3.012 1.00 0.00 C ATOM 393 O GLY A 26 -0.178 0.073 2.937 1.00 0.00 O ATOM 0 H GLY A 26 -0.680 -1.749 5.007 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.076 -3.159 2.741 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.419 -2.137 2.269 1.00 0.00 H new ATOM 397 N LYS A 27 1.606 -1.332 3.120 1.00 0.00 N ATOM 398 CA LYS A 27 2.678 -0.399 3.409 1.00 0.00 C ATOM 399 C LYS A 27 3.457 -0.175 2.136 1.00 0.00 C ATOM 400 O LYS A 27 2.877 -0.135 1.053 1.00 0.00 O ATOM 401 CB LYS A 27 3.616 -0.947 4.524 1.00 0.00 C ATOM 402 CG LYS A 27 2.871 -1.354 5.805 1.00 0.00 C ATOM 403 CD LYS A 27 3.814 -1.841 6.915 1.00 0.00 C ATOM 404 CE LYS A 27 3.068 -2.286 8.180 1.00 0.00 C ATOM 405 NZ LYS A 27 4.010 -2.786 9.208 1.00 0.00 N ATOM 0 H LYS A 27 1.960 -2.280 2.995 1.00 0.00 H new ATOM 0 HA LYS A 27 2.258 0.539 3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.159 -1.810 4.139 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.358 -0.187 4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.296 -0.503 6.171 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.157 -2.143 5.569 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.410 -2.673 6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.509 -1.041 7.171 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.497 -1.449 8.582 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.352 -3.068 7.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.479 -3.080 10.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.537 -3.599 8.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.677 -2.030 9.465 1.00 0.00 H new ATOM 419 N CYS A 28 4.800 -0.025 2.249 1.00 0.00 N ATOM 420 CA CYS A 28 5.687 0.114 1.121 1.00 0.00 C ATOM 421 C CYS A 28 7.054 -0.341 1.520 1.00 0.00 C ATOM 422 O CYS A 28 7.322 -0.636 2.684 1.00 0.00 O ATOM 423 CB CYS A 28 5.715 1.563 0.556 1.00 0.00 C ATOM 424 SG CYS A 28 6.006 2.955 1.687 1.00 0.00 S ATOM 0 H CYS A 28 5.281 0.000 3.148 1.00 0.00 H new ATOM 0 HA CYS A 28 5.313 -0.512 0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.487 1.599 -0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.761 1.739 0.059 1.00 0.00 H new ATOM 429 N MET A 29 7.970 -0.359 0.511 1.00 0.00 N ATOM 430 CA MET A 29 9.398 -0.579 0.648 1.00 0.00 C ATOM 431 C MET A 29 10.075 0.777 0.640 1.00 0.00 C ATOM 432 O MET A 29 9.799 1.601 1.512 1.00 0.00 O ATOM 433 CB MET A 29 9.912 -1.595 -0.409 1.00 0.00 C ATOM 434 CG MET A 29 11.114 -2.457 0.043 1.00 0.00 C ATOM 435 SD MET A 29 12.777 -1.802 -0.316 1.00 0.00 S ATOM 436 CE MET A 29 12.764 -2.159 -2.098 1.00 0.00 C ATOM 0 H MET A 29 7.696 -0.211 -0.460 1.00 0.00 H new ATOM 0 HA MET A 29 9.649 -1.056 1.596 1.00 0.00 H new ATOM 0 HB2 MET A 29 9.091 -2.258 -0.683 1.00 0.00 H new ATOM 0 HB3 MET A 29 10.194 -1.049 -1.309 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.035 -2.612 1.119 1.00 0.00 H new ATOM 0 HG3 MET A 29 11.026 -3.436 -0.428 1.00 0.00 H new ATOM 0 HE1 MET A 29 13.748 -1.951 -2.518 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.516 -3.208 -2.257 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.020 -1.532 -2.589 1.00 0.00 H new ATOM 446 N ASN A 30 10.969 1.057 -0.344 1.00 0.00 N ATOM 447 CA ASN A 30 11.686 2.318 -0.490 1.00 0.00 C ATOM 448 C ASN A 30 10.952 3.368 -1.312 1.00 0.00 C ATOM 449 O ASN A 30 11.100 4.563 -1.060 1.00 0.00 O ATOM 450 CB ASN A 30 13.170 2.125 -0.956 1.00 0.00 C ATOM 451 CG ASN A 30 13.375 1.352 -2.279 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.436 0.954 -2.977 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.684 1.138 -2.617 1.00 0.00 N ATOM 0 H ASN A 30 11.206 0.382 -1.071 1.00 0.00 H new ATOM 0 HA ASN A 30 11.723 2.727 0.520 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.627 3.109 -1.060 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.712 1.603 -0.167 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.914 0.633 -3.473 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.430 1.483 -2.013 1.00 0.00 H new ATOM 460 N LYS A 31 10.179 2.932 -2.342 1.00 0.00 N ATOM 461 CA LYS A 31 9.686 3.784 -3.411 1.00 0.00 C ATOM 462 C LYS A 31 8.216 3.636 -3.701 1.00 0.00 C ATOM 463 O LYS A 31 7.610 4.626 -4.104 1.00 0.00 O ATOM 464 CB LYS A 31 10.426 3.540 -4.749 1.00 0.00 C ATOM 465 CG LYS A 31 11.886 4.013 -4.712 1.00 0.00 C ATOM 466 CD LYS A 31 12.675 3.740 -6.001 1.00 0.00 C ATOM 467 CE LYS A 31 12.200 4.565 -7.206 1.00 0.00 C ATOM 468 NZ LYS A 31 13.068 4.333 -8.385 1.00 0.00 N ATOM 0 H LYS A 31 9.887 1.959 -2.437 1.00 0.00 H new ATOM 0 HA LYS A 31 9.876 4.787 -3.029 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.399 2.476 -4.986 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.900 4.059 -5.550 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.903 5.084 -4.510 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.393 3.524 -3.880 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.729 3.950 -5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.598 2.680 -6.245 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.171 4.300 -7.450 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.204 5.625 -6.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.726 4.902 -9.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.044 4.609 -8.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.044 3.325 -8.641 1.00 0.00 H new ATOM 482 N LYS A 32 7.608 2.423 -3.592 1.00 0.00 N ATOM 483 CA LYS A 32 6.285 2.183 -4.135 1.00 0.00 C ATOM 484 C LYS A 32 5.490 1.390 -3.149 1.00 0.00 C ATOM 485 O LYS A 32 6.037 0.604 -2.378 1.00 0.00 O ATOM 486 CB LYS A 32 6.298 1.498 -5.519 1.00 0.00 C ATOM 487 CG LYS A 32 6.704 0.019 -5.503 1.00 0.00 C ATOM 488 CD LYS A 32 7.089 -0.493 -6.890 1.00 0.00 C ATOM 489 CE LYS A 32 7.355 -2.005 -6.933 1.00 0.00 C ATOM 490 NZ LYS A 32 8.398 -2.405 -5.956 1.00 0.00 N ATOM 0 H LYS A 32 8.028 1.615 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 32 5.818 3.154 -4.301 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.305 1.582 -5.959 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.983 2.041 -6.171 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.544 -0.117 -4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.879 -0.578 -5.114 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.290 -0.253 -7.592 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.981 0.035 -7.229 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.431 -2.544 -6.721 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.667 -2.291 -7.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.600 -3.420 -6.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.266 -1.860 -6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.060 -2.216 -4.991 1.00 0.00 H new ATOM 517 N ARG A 34 2.753 -1.342 -1.710 1.00 0.00 N ATOM 518 CA ARG A 34 2.506 -2.763 -1.769 1.00 0.00 C ATOM 519 C ARG A 34 1.210 -2.973 -1.026 1.00 0.00 C ATOM 520 O ARG A 34 0.538 -2.015 -0.648 1.00 0.00 O ATOM 521 CB ARG A 34 3.664 -3.567 -1.122 1.00 0.00 C ATOM 522 CG ARG A 34 4.984 -3.418 -1.900 1.00 0.00 C ATOM 523 CD ARG A 34 6.135 -4.210 -1.271 1.00 0.00 C ATOM 524 NE ARG A 34 7.321 -4.133 -2.193 1.00 0.00 N ATOM 525 CZ ARG A 34 8.487 -4.817 -1.966 1.00 0.00 C ATOM 526 NH1 ARG A 34 8.641 -5.582 -0.847 1.00 0.00 N ATOM 527 NH2 ARG A 34 9.510 -4.715 -2.863 1.00 0.00 N ATOM 0 HA ARG A 34 2.443 -3.117 -2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.809 -3.229 -0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.390 -4.621 -1.075 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.836 -3.754 -2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.257 -2.364 -1.946 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.387 -3.801 -0.293 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.841 -5.248 -1.116 1.00 0.00 H new ATOM 0 HE ARG A 34 7.255 -3.546 -3.024 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.883 -5.650 -0.167 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.514 -6.086 -0.690 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.403 -4.133 -3.694 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.381 -5.220 -2.702 1.00 0.00 H new ATOM 541 N CYS A 35 0.824 -4.254 -0.799 1.00 0.00 N ATOM 542 CA CYS A 35 -0.401 -4.606 -0.126 1.00 0.00 C ATOM 543 C CYS A 35 -0.075 -5.839 0.657 1.00 0.00 C ATOM 544 O CYS A 35 0.703 -6.688 0.230 1.00 0.00 O ATOM 545 CB CYS A 35 -1.611 -4.793 -1.083 1.00 0.00 C ATOM 546 SG CYS A 35 -3.175 -4.165 -0.394 1.00 0.00 S ATOM 0 H CYS A 35 1.376 -5.061 -1.090 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.736 -3.796 0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.405 -4.282 -2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.723 -5.852 -1.314 1.00 0.00 H new ATOM 551 N TYR A 36 -0.662 -5.903 1.871 1.00 0.00 N ATOM 552 CA TYR A 36 -0.253 -6.787 2.941 1.00 0.00 C ATOM 553 C TYR A 36 -1.519 -7.188 3.647 1.00 0.00 C ATOM 554 O TYR A 36 -1.702 -6.918 4.832 1.00 0.00 O ATOM 555 CB TYR A 36 0.714 -6.050 3.919 1.00 0.00 C ATOM 556 CG TYR A 36 2.111 -5.940 3.357 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.822 -7.072 2.922 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.739 -4.685 3.291 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.125 -6.947 2.419 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.041 -4.553 2.795 1.00 0.00 C ATOM 561 CZ TYR A 36 4.735 -5.687 2.357 1.00 0.00 C ATOM 562 OH TYR A 36 6.054 -5.562 1.867 1.00 0.00 O ATOM 0 H TYR A 36 -1.457 -5.316 2.124 1.00 0.00 H new ATOM 0 HA TYR A 36 0.284 -7.656 2.561 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.328 -5.052 4.128 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.746 -6.584 4.868 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.360 -8.047 2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.208 -3.807 3.629 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.659 -7.822 2.079 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.508 -3.580 2.750 1.00 0.00 H new ATOM 0 HH TYR A 36 6.324 -4.620 1.891 1.00 0.00 H new ATOM 572 N SER A 37 -2.428 -7.865 2.904 1.00 0.00 N ATOM 573 CA SER A 37 -3.725 -8.315 3.373 1.00 0.00 C ATOM 574 C SER A 37 -3.590 -9.592 4.226 1.00 0.00 C ATOM 575 O SER A 37 -2.970 -10.571 3.733 1.00 0.00 O ATOM 576 CB SER A 37 -4.721 -8.557 2.209 1.00 0.00 C ATOM 577 OG SER A 37 -4.196 -9.441 1.223 1.00 0.00 O ATOM 578 OXT SER A 37 -4.116 -9.598 5.370 1.00 0.00 O ATOM 0 H SER A 37 -2.255 -8.112 1.930 1.00 0.00 H new ATOM 0 HA SER A 37 -4.129 -7.513 3.992 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.648 -8.970 2.607 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.970 -7.604 1.743 1.00 0.00 H new ATOM 0 HG SER A 37 -3.574 -10.070 1.645 1.00 0.00 H new