USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 397 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 24 ASN : amide:sc= 0 X(o=-0.0043,f=-0.0043) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc=-0.00433 USER MOD Set 2.1: A 5 THR OG1 : rot -86:sc= 1.26 USER MOD Set 2.2: A 10 SER OG : rot -78:sc= -0.262 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -80:sc= 0.772 USER MOD Single : A 9 ASN : amide:sc= -3.6! K(o=-3.6!,f=-0.24) USER MOD Single : A 20 THR OG1 : rot 176:sc= -1.65! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 170:sc= -0.1 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -140:sc= -0.209 USER MOD Single : A 44 THR OG1 : rot -140:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.542 K(o=-0.54,f=-5.9!) USER MOD Single : A 47 TYR OH : rot 162:sc= 1.42 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 18.179 7.600 4.932 1.00 0.00 N ATOM 2 CA SER A 1 17.160 6.605 5.349 1.00 0.00 C ATOM 3 C SER A 1 15.878 6.798 4.544 1.00 0.00 C ATOM 4 O SER A 1 15.176 7.801 4.702 1.00 0.00 O ATOM 5 CB SER A 1 16.885 6.784 6.849 1.00 0.00 C ATOM 6 OG SER A 1 16.293 5.625 7.425 1.00 0.00 O ATOM 0 H1 SER A 1 19.048 7.460 5.486 1.00 0.00 H new ATOM 0 H2 SER A 1 18.390 7.478 3.921 1.00 0.00 H new ATOM 0 H3 SER A 1 17.814 8.560 5.096 1.00 0.00 H new ATOM 0 HA SER A 1 17.527 5.596 5.163 1.00 0.00 H new ATOM 0 HB2 SER A 1 17.819 7.008 7.364 1.00 0.00 H new ATOM 0 HB3 SER A 1 16.226 7.639 6.997 1.00 0.00 H new ATOM 0 HG SER A 1 16.135 5.778 8.380 1.00 0.00 H new ATOM 12 N TRP A 2 15.589 5.842 3.670 1.00 0.00 N ATOM 13 CA TRP A 2 14.409 5.898 2.822 1.00 0.00 C ATOM 14 C TRP A 2 14.044 4.491 2.364 1.00 0.00 C ATOM 15 O TRP A 2 14.720 3.917 1.507 1.00 0.00 O ATOM 16 CB TRP A 2 14.689 6.804 1.614 1.00 0.00 C ATOM 17 CG TRP A 2 13.490 7.102 0.758 1.00 0.00 C ATOM 18 CD1 TRP A 2 12.801 6.233 -0.038 1.00 0.00 C ATOM 19 CD2 TRP A 2 12.836 8.368 0.624 1.00 0.00 C ATOM 20 NE1 TRP A 2 11.775 6.888 -0.674 1.00 0.00 N ATOM 21 CE2 TRP A 2 11.771 8.198 -0.280 1.00 0.00 C ATOM 22 CE3 TRP A 2 13.057 9.634 1.176 1.00 0.00 C ATOM 23 CZ2 TRP A 2 10.924 9.243 -0.636 1.00 0.00 C ATOM 24 CZ3 TRP A 2 12.211 10.670 0.825 1.00 0.00 C ATOM 25 CH2 TRP A 2 11.158 10.469 -0.077 1.00 0.00 C ATOM 0 H TRP A 2 16.164 5.011 3.531 1.00 0.00 H new ATOM 0 HA TRP A 2 13.570 6.311 3.382 1.00 0.00 H new ATOM 0 HB2 TRP A 2 15.105 7.746 1.973 1.00 0.00 H new ATOM 0 HB3 TRP A 2 15.452 6.334 0.994 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.029 5.184 -0.151 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.121 6.466 -1.334 1.00 0.00 H new ATOM 0 HE3 TRP A 2 13.873 9.799 1.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 10.110 9.091 -1.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.364 11.650 1.253 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.518 11.299 -0.336 1.00 0.00 H new ATOM 36 N MET A 3 12.984 3.936 2.932 1.00 0.00 N ATOM 37 CA MET A 3 12.550 2.598 2.567 1.00 0.00 C ATOM 38 C MET A 3 11.551 2.648 1.415 1.00 0.00 C ATOM 39 O MET A 3 10.438 3.149 1.566 1.00 0.00 O ATOM 40 CB MET A 3 11.948 1.869 3.776 1.00 0.00 C ATOM 41 CG MET A 3 10.896 2.663 4.539 1.00 0.00 C ATOM 42 SD MET A 3 9.949 1.636 5.677 1.00 0.00 S ATOM 43 CE MET A 3 8.876 2.855 6.430 1.00 0.00 C ATOM 0 H MET A 3 12.412 4.390 3.644 1.00 0.00 H new ATOM 0 HA MET A 3 13.425 2.039 2.235 1.00 0.00 H new ATOM 0 HB2 MET A 3 11.502 0.935 3.435 1.00 0.00 H new ATOM 0 HB3 MET A 3 12.753 1.606 4.462 1.00 0.00 H new ATOM 0 HG2 MET A 3 11.383 3.464 5.096 1.00 0.00 H new ATOM 0 HG3 MET A 3 10.217 3.136 3.830 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.228 2.369 7.160 1.00 0.00 H new ATOM 0 HE2 MET A 3 9.480 3.613 6.929 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.265 3.327 5.660 1.00 0.00 H new ATOM 53 N SER A 4 11.953 2.131 0.265 1.00 0.00 N ATOM 54 CA SER A 4 11.090 2.118 -0.906 1.00 0.00 C ATOM 55 C SER A 4 10.261 0.839 -0.949 1.00 0.00 C ATOM 56 O SER A 4 10.620 -0.167 -0.329 1.00 0.00 O ATOM 57 CB SER A 4 11.924 2.245 -2.179 1.00 0.00 C ATOM 58 OG SER A 4 12.754 3.400 -2.136 1.00 0.00 O ATOM 0 H SER A 4 12.872 1.714 0.117 1.00 0.00 H new ATOM 0 HA SER A 4 10.411 2.969 -0.841 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.541 1.355 -2.303 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.265 2.300 -3.045 1.00 0.00 H new ATOM 0 HG SER A 4 12.226 4.191 -2.373 1.00 0.00 H new ATOM 64 N THR A 5 9.155 0.885 -1.676 1.00 0.00 N ATOM 65 CA THR A 5 8.269 -0.260 -1.798 1.00 0.00 C ATOM 66 C THR A 5 8.742 -1.243 -2.860 1.00 0.00 C ATOM 67 O THR A 5 9.624 -0.943 -3.668 1.00 0.00 O ATOM 68 CB THR A 5 6.863 0.207 -2.167 1.00 0.00 C ATOM 69 OG1 THR A 5 6.902 1.097 -3.267 1.00 0.00 O ATOM 70 CG2 THR A 5 6.126 0.899 -1.049 1.00 0.00 C ATOM 0 H THR A 5 8.849 1.709 -2.193 1.00 0.00 H new ATOM 0 HA THR A 5 8.269 -0.766 -0.833 1.00 0.00 H new ATOM 0 HB THR A 5 6.325 -0.709 -2.409 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.057 2.009 -2.944 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.137 1.198 -1.396 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.024 0.218 -0.204 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.684 1.782 -0.738 1.00 0.00 H new ATOM 78 N VAL A 6 8.090 -2.394 -2.877 1.00 0.00 N ATOM 79 CA VAL A 6 8.350 -3.433 -3.861 1.00 0.00 C ATOM 80 C VAL A 6 7.167 -3.447 -4.795 1.00 0.00 C ATOM 81 O VAL A 6 6.338 -2.543 -4.727 1.00 0.00 O ATOM 82 CB VAL A 6 8.484 -4.834 -3.219 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.700 -5.561 -3.756 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.537 -4.743 -1.704 1.00 0.00 C ATOM 0 H VAL A 6 7.362 -2.635 -2.205 1.00 0.00 H new ATOM 0 HA VAL A 6 9.291 -3.218 -4.367 1.00 0.00 H new ATOM 0 HB VAL A 6 7.597 -5.408 -3.488 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.772 -6.543 -3.289 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.606 -5.678 -4.836 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.597 -4.985 -3.530 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.631 -5.744 -1.282 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.395 -4.141 -1.405 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.622 -4.279 -1.335 1.00 0.00 H new ATOM 94 N GLY A 7 7.072 -4.472 -5.625 1.00 0.00 N ATOM 95 CA GLY A 7 5.938 -4.601 -6.536 1.00 0.00 C ATOM 96 C GLY A 7 5.514 -3.279 -7.151 1.00 0.00 C ATOM 97 O GLY A 7 6.332 -2.571 -7.740 1.00 0.00 O ATOM 0 H GLY A 7 7.758 -5.224 -5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.197 -5.299 -7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.094 -5.031 -5.997 1.00 0.00 H new ATOM 101 N GLY A 8 4.236 -2.957 -6.935 1.00 0.00 N ATOM 102 CA GLY A 8 3.619 -1.708 -7.375 1.00 0.00 C ATOM 103 C GLY A 8 4.141 -1.104 -8.660 1.00 0.00 C ATOM 104 O GLY A 8 4.478 -1.805 -9.618 1.00 0.00 O ATOM 0 H GLY A 8 3.590 -3.571 -6.439 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.549 -1.880 -7.491 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.739 -0.972 -6.580 1.00 0.00 H new ATOM 108 N ASN A 9 4.198 0.225 -8.664 1.00 0.00 N ATOM 109 CA ASN A 9 4.675 0.989 -9.813 1.00 0.00 C ATOM 110 C ASN A 9 5.162 2.369 -9.376 1.00 0.00 C ATOM 111 O ASN A 9 5.181 3.314 -10.162 1.00 0.00 O ATOM 112 CB ASN A 9 3.593 1.124 -10.904 1.00 0.00 C ATOM 113 CG ASN A 9 2.297 1.789 -10.460 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.419 2.057 -11.277 1.00 0.00 O ATOM 115 ND2 ASN A 9 2.163 2.051 -9.180 1.00 0.00 N ATOM 0 H ASN A 9 3.915 0.802 -7.872 1.00 0.00 H new ATOM 0 HA ASN A 9 5.511 0.438 -10.244 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.008 1.694 -11.735 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.359 0.130 -11.285 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.309 2.491 -8.836 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.913 1.815 -8.530 1.00 0.00 H new ATOM 122 N SER A 10 5.549 2.471 -8.113 1.00 0.00 N ATOM 123 CA SER A 10 6.033 3.725 -7.560 1.00 0.00 C ATOM 124 C SER A 10 7.533 3.876 -7.762 1.00 0.00 C ATOM 125 O SER A 10 8.060 4.988 -7.759 1.00 0.00 O ATOM 126 CB SER A 10 5.704 3.792 -6.075 1.00 0.00 C ATOM 127 OG SER A 10 5.395 2.503 -5.568 1.00 0.00 O ATOM 0 H SER A 10 5.537 1.696 -7.450 1.00 0.00 H new ATOM 0 HA SER A 10 5.537 4.542 -8.085 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.550 4.209 -5.529 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.860 4.463 -5.915 1.00 0.00 H new ATOM 0 HG SER A 10 4.482 2.260 -5.827 1.00 0.00 H new ATOM 133 N GLY A 11 8.216 2.751 -7.929 1.00 0.00 N ATOM 134 CA GLY A 11 9.650 2.778 -8.124 1.00 0.00 C ATOM 135 C GLY A 11 10.410 2.913 -6.826 1.00 0.00 C ATOM 136 O GLY A 11 10.972 1.942 -6.325 1.00 0.00 O ATOM 0 H GLY A 11 7.801 1.819 -7.933 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.961 1.864 -8.630 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.908 3.609 -8.780 1.00 0.00 H new ATOM 140 N GLY A 12 10.436 4.118 -6.276 1.00 0.00 N ATOM 141 CA GLY A 12 11.153 4.337 -5.037 1.00 0.00 C ATOM 142 C GLY A 12 10.310 4.992 -3.960 1.00 0.00 C ATOM 143 O GLY A 12 10.837 5.395 -2.922 1.00 0.00 O ATOM 0 H GLY A 12 9.977 4.943 -6.662 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.523 3.381 -4.667 1.00 0.00 H new ATOM 0 HA3 GLY A 12 12.024 4.961 -5.236 1.00 0.00 H new ATOM 147 N ALA A 13 9.006 5.105 -4.190 1.00 0.00 N ATOM 148 CA ALA A 13 8.124 5.725 -3.208 1.00 0.00 C ATOM 149 C ALA A 13 7.772 4.760 -2.086 1.00 0.00 C ATOM 150 O ALA A 13 7.562 3.573 -2.321 1.00 0.00 O ATOM 151 CB ALA A 13 6.857 6.238 -3.870 1.00 0.00 C ATOM 0 H ALA A 13 8.541 4.780 -5.037 1.00 0.00 H new ATOM 0 HA ALA A 13 8.662 6.568 -2.774 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.214 6.696 -3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.116 6.979 -4.627 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.330 5.408 -4.340 1.00 0.00 H new ATOM 157 N PRO A 14 7.698 5.267 -0.847 1.00 0.00 N ATOM 158 CA PRO A 14 7.361 4.467 0.321 1.00 0.00 C ATOM 159 C PRO A 14 5.857 4.410 0.553 1.00 0.00 C ATOM 160 O PRO A 14 5.084 5.017 -0.187 1.00 0.00 O ATOM 161 CB PRO A 14 8.050 5.217 1.456 1.00 0.00 C ATOM 162 CG PRO A 14 8.131 6.646 1.012 1.00 0.00 C ATOM 163 CD PRO A 14 7.935 6.675 -0.488 1.00 0.00 C ATOM 0 HA PRO A 14 7.676 3.428 0.224 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.485 5.127 2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.043 4.810 1.647 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.367 7.244 1.509 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.097 7.075 1.280 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.091 7.305 -0.767 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.813 7.074 -0.997 1.00 0.00 H new ATOM 171 N CYS A 15 5.437 3.683 1.576 1.00 0.00 N ATOM 172 CA CYS A 15 4.018 3.568 1.873 1.00 0.00 C ATOM 173 C CYS A 15 3.536 4.783 2.666 1.00 0.00 C ATOM 174 O CYS A 15 4.288 5.357 3.458 1.00 0.00 O ATOM 175 CB CYS A 15 3.722 2.310 2.695 1.00 0.00 C ATOM 176 SG CYS A 15 4.687 0.829 2.237 1.00 0.00 S ATOM 0 H CYS A 15 6.050 3.169 2.208 1.00 0.00 H new ATOM 0 HA CYS A 15 3.494 3.509 0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.906 2.532 3.746 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.662 2.076 2.600 1.00 0.00 H new ATOM 181 N VAL A 16 2.277 5.156 2.478 1.00 0.00 N ATOM 182 CA VAL A 16 1.696 6.282 3.204 1.00 0.00 C ATOM 183 C VAL A 16 0.568 5.794 4.104 1.00 0.00 C ATOM 184 O VAL A 16 -0.419 5.233 3.625 1.00 0.00 O ATOM 185 CB VAL A 16 1.152 7.377 2.252 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.516 8.520 3.032 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.263 7.912 1.367 1.00 0.00 C ATOM 0 H VAL A 16 1.637 4.697 1.830 1.00 0.00 H new ATOM 0 HA VAL A 16 2.493 6.724 3.802 1.00 0.00 H new ATOM 0 HB VAL A 16 0.385 6.920 1.626 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.144 9.272 2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.312 8.137 3.629 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.260 8.970 3.689 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.863 8.680 0.705 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.048 8.342 1.989 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.677 7.099 0.771 1.00 0.00 H new ATOM 197 N PHE A 17 0.720 5.983 5.408 1.00 0.00 N ATOM 198 CA PHE A 17 -0.285 5.538 6.349 1.00 0.00 C ATOM 199 C PHE A 17 -0.834 6.690 7.180 1.00 0.00 C ATOM 200 O PHE A 17 -0.103 7.603 7.558 1.00 0.00 O ATOM 201 CB PHE A 17 0.305 4.492 7.281 1.00 0.00 C ATOM 202 CG PHE A 17 0.716 3.225 6.595 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.210 2.418 5.958 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.040 2.842 6.597 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.187 1.247 5.338 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.445 1.676 5.980 1.00 0.00 C ATOM 207 CZ PHE A 17 1.518 0.870 5.347 1.00 0.00 C ATOM 0 H PHE A 17 1.528 6.440 5.832 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.105 5.111 5.772 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.173 4.918 7.785 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.427 4.254 8.053 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.251 2.705 5.945 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.772 3.465 7.089 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.545 0.625 4.845 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.487 1.393 5.992 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.829 -0.045 4.864 1.00 0.00 H new ATOM 217 N PRO A 18 -2.138 6.645 7.486 1.00 0.00 N ATOM 218 CA PRO A 18 -3.020 5.572 7.047 1.00 0.00 C ATOM 219 C PRO A 18 -3.613 5.860 5.674 1.00 0.00 C ATOM 220 O PRO A 18 -4.075 6.973 5.412 1.00 0.00 O ATOM 221 CB PRO A 18 -4.127 5.564 8.110 1.00 0.00 C ATOM 222 CG PRO A 18 -3.938 6.806 8.939 1.00 0.00 C ATOM 223 CD PRO A 18 -2.870 7.635 8.275 1.00 0.00 C ATOM 0 HA PRO A 18 -2.498 4.620 6.951 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.112 5.556 7.643 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.061 4.670 8.731 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.870 7.366 9.008 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.645 6.547 9.956 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.297 8.418 7.648 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.227 8.127 9.005 1.00 0.00 H new ATOM 231 N PHE A 19 -3.635 4.864 4.804 1.00 0.00 N ATOM 232 CA PHE A 19 -4.215 5.075 3.493 1.00 0.00 C ATOM 233 C PHE A 19 -5.587 4.447 3.450 1.00 0.00 C ATOM 234 O PHE A 19 -6.124 4.049 4.480 1.00 0.00 O ATOM 235 CB PHE A 19 -3.323 4.558 2.353 1.00 0.00 C ATOM 236 CG PHE A 19 -3.111 3.073 2.289 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.185 2.450 3.103 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.814 2.307 1.376 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.964 1.090 3.007 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.603 0.949 1.278 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.674 0.339 2.094 1.00 0.00 C ATOM 0 H PHE A 19 -3.269 3.928 4.976 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.301 6.150 3.332 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.757 4.882 1.407 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.348 5.038 2.438 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.628 3.032 3.822 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.539 2.781 0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.235 0.615 3.647 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.164 0.364 0.564 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.503 -0.725 2.018 1.00 0.00 H new ATOM 251 N THR A 20 -6.171 4.366 2.278 1.00 0.00 N ATOM 252 CA THR A 20 -7.492 3.787 2.152 1.00 0.00 C ATOM 253 C THR A 20 -7.639 3.086 0.820 1.00 0.00 C ATOM 254 O THR A 20 -7.390 3.671 -0.233 1.00 0.00 O ATOM 255 CB THR A 20 -8.560 4.874 2.298 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.415 5.560 3.530 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.975 4.348 2.240 1.00 0.00 C ATOM 0 H THR A 20 -5.758 4.690 1.403 1.00 0.00 H new ATOM 0 HA THR A 20 -7.626 3.052 2.946 1.00 0.00 H new ATOM 0 HB THR A 20 -8.402 5.538 1.448 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.065 6.292 3.575 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.676 5.176 2.350 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.142 3.857 1.281 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.130 3.631 3.046 1.00 0.00 H new ATOM 265 N PHE A 21 -8.047 1.833 0.874 1.00 0.00 N ATOM 266 CA PHE A 21 -8.241 1.054 -0.327 1.00 0.00 C ATOM 267 C PHE A 21 -9.642 0.520 -0.375 1.00 0.00 C ATOM 268 O PHE A 21 -10.102 -0.099 0.582 1.00 0.00 O ATOM 269 CB PHE A 21 -7.316 -0.139 -0.362 1.00 0.00 C ATOM 270 CG PHE A 21 -7.294 -0.883 -1.674 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.627 -0.371 -2.768 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.912 -2.118 -1.800 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.562 -1.072 -3.954 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.861 -2.818 -2.988 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.179 -2.299 -4.064 1.00 0.00 C ATOM 0 H PHE A 21 -8.250 1.334 1.740 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.038 1.714 -1.171 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.304 0.196 -0.133 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.608 -0.831 0.428 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.148 0.594 -2.694 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.440 -2.538 -0.957 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.027 -0.659 -4.797 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.357 -3.774 -3.073 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.127 -2.851 -4.991 1.00 0.00 H new ATOM 285 N LEU A 22 -10.250 0.672 -1.530 1.00 0.00 N ATOM 286 CA LEU A 22 -11.547 0.160 -1.833 1.00 0.00 C ATOM 287 C LEU A 22 -12.507 0.187 -0.652 1.00 0.00 C ATOM 288 O LEU A 22 -13.205 -0.787 -0.366 1.00 0.00 O ATOM 289 CB LEU A 22 -11.297 -1.215 -2.376 1.00 0.00 C ATOM 290 CG LEU A 22 -10.850 -1.230 -3.831 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.997 -0.861 -4.695 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.726 -0.261 -4.114 1.00 0.00 C ATOM 0 H LEU A 22 -9.828 1.178 -2.309 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.063 0.787 -2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.536 -1.703 -1.767 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.209 -1.805 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.488 -2.237 -4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.684 -0.870 -5.739 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.805 -1.578 -4.553 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.346 0.137 -4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.452 -0.319 -5.168 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.051 0.752 -3.879 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.862 -0.516 -3.500 1.00 0.00 H new ATOM 304 N GLY A 23 -12.551 1.341 -0.003 1.00 0.00 N ATOM 305 CA GLY A 23 -13.451 1.554 1.121 1.00 0.00 C ATOM 306 C GLY A 23 -12.874 1.291 2.510 1.00 0.00 C ATOM 307 O GLY A 23 -13.526 1.617 3.501 1.00 0.00 O ATOM 0 H GLY A 23 -11.972 2.147 -0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.803 2.585 1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.323 0.915 0.986 1.00 0.00 H new ATOM 311 N ASN A 24 -11.697 0.684 2.627 1.00 0.00 N ATOM 312 CA ASN A 24 -11.156 0.397 3.946 1.00 0.00 C ATOM 313 C ASN A 24 -9.864 1.160 4.227 1.00 0.00 C ATOM 314 O ASN A 24 -8.964 1.214 3.390 1.00 0.00 O ATOM 315 CB ASN A 24 -10.916 -1.101 4.069 1.00 0.00 C ATOM 316 CG ASN A 24 -12.155 -1.909 3.752 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.146 -1.866 4.483 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.115 -2.635 2.646 1.00 0.00 N ATOM 0 H ASN A 24 -11.114 0.388 1.844 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.885 0.728 4.686 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.111 -1.394 3.395 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.584 -1.332 5.081 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.926 -3.188 2.370 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.273 -2.641 2.070 1.00 0.00 H new ATOM 325 N LYS A 25 -9.783 1.731 5.430 1.00 0.00 N ATOM 326 CA LYS A 25 -8.626 2.476 5.886 1.00 0.00 C ATOM 327 C LYS A 25 -7.508 1.514 6.275 1.00 0.00 C ATOM 328 O LYS A 25 -7.725 0.631 7.104 1.00 0.00 O ATOM 329 CB LYS A 25 -9.036 3.279 7.117 1.00 0.00 C ATOM 330 CG LYS A 25 -10.312 4.095 6.952 1.00 0.00 C ATOM 331 CD LYS A 25 -10.076 5.366 6.159 1.00 0.00 C ATOM 332 CE LYS A 25 -11.349 6.190 6.045 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.096 7.524 5.444 1.00 0.00 N ATOM 0 H LYS A 25 -10.534 1.684 6.119 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.271 3.133 5.092 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.166 2.593 7.954 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.222 3.954 7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.067 3.490 6.450 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.709 4.349 7.935 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.298 5.959 6.641 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.713 5.114 5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.077 5.651 5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.789 6.316 7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.989 8.053 5.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.421 8.049 6.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.700 7.405 4.490 1.00 0.00 H new ATOM 347 N TYR A 26 -6.318 1.662 5.707 1.00 0.00 N ATOM 348 CA TYR A 26 -5.236 0.768 6.052 1.00 0.00 C ATOM 349 C TYR A 26 -4.111 1.514 6.735 1.00 0.00 C ATOM 350 O TYR A 26 -3.490 2.408 6.162 1.00 0.00 O ATOM 351 CB TYR A 26 -4.711 0.054 4.823 1.00 0.00 C ATOM 352 CG TYR A 26 -5.759 -0.735 4.077 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.829 -1.316 4.737 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.674 -0.902 2.713 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.779 -2.036 4.052 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.618 -1.619 2.023 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.673 -2.185 2.692 1.00 0.00 C ATOM 358 OH TYR A 26 -8.630 -2.895 1.998 1.00 0.00 O ATOM 0 H TYR A 26 -6.086 2.379 5.020 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.632 0.026 6.745 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.275 0.789 4.147 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.908 -0.620 5.122 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.919 -1.202 5.807 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.848 -0.460 2.176 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.606 -2.483 4.583 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.531 -1.738 0.953 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.404 -2.903 1.044 1.00 0.00 H new ATOM 368 N GLU A 27 -3.855 1.122 7.963 1.00 0.00 N ATOM 369 CA GLU A 27 -2.807 1.716 8.766 1.00 0.00 C ATOM 370 C GLU A 27 -1.541 0.878 8.676 1.00 0.00 C ATOM 371 O GLU A 27 -0.443 1.334 9.003 1.00 0.00 O ATOM 372 CB GLU A 27 -3.293 1.832 10.197 1.00 0.00 C ATOM 373 CG GLU A 27 -4.479 2.770 10.347 1.00 0.00 C ATOM 374 CD GLU A 27 -4.915 2.933 11.780 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.097 3.383 12.602 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.081 2.619 12.086 1.00 0.00 O ATOM 0 H GLU A 27 -4.370 0.379 8.436 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.568 2.712 8.394 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.571 0.843 10.562 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.475 2.186 10.825 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.219 3.746 9.938 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.314 2.390 9.759 1.00 0.00 H new ATOM 383 N SER A 28 -1.715 -0.341 8.200 1.00 0.00 N ATOM 384 CA SER A 28 -0.630 -1.274 8.004 1.00 0.00 C ATOM 385 C SER A 28 -0.677 -1.759 6.563 1.00 0.00 C ATOM 386 O SER A 28 -1.533 -1.315 5.795 1.00 0.00 O ATOM 387 CB SER A 28 -0.774 -2.454 8.961 1.00 0.00 C ATOM 388 OG SER A 28 -2.117 -2.915 9.013 1.00 0.00 O ATOM 0 H SER A 28 -2.628 -0.712 7.936 1.00 0.00 H new ATOM 0 HA SER A 28 0.325 -0.788 8.205 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.121 -3.266 8.642 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.450 -2.158 9.959 1.00 0.00 H new ATOM 0 HG SER A 28 -2.179 -3.672 9.632 1.00 0.00 H new ATOM 394 N CYS A 29 0.207 -2.670 6.184 1.00 0.00 N ATOM 395 CA CYS A 29 0.179 -3.178 4.828 1.00 0.00 C ATOM 396 C CYS A 29 -1.085 -4.001 4.622 1.00 0.00 C ATOM 397 O CYS A 29 -1.775 -4.358 5.578 1.00 0.00 O ATOM 398 CB CYS A 29 1.420 -4.004 4.509 1.00 0.00 C ATOM 399 SG CYS A 29 2.974 -3.050 4.568 1.00 0.00 S ATOM 0 H CYS A 29 0.934 -3.062 6.782 1.00 0.00 H new ATOM 0 HA CYS A 29 0.175 -2.330 4.143 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.486 -4.832 5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.310 -4.440 3.516 1.00 0.00 H new ATOM 404 N THR A 30 -1.394 -4.281 3.380 1.00 0.00 N ATOM 405 CA THR A 30 -2.591 -5.036 3.049 1.00 0.00 C ATOM 406 C THR A 30 -2.316 -5.961 1.882 1.00 0.00 C ATOM 407 O THR A 30 -1.275 -5.878 1.247 1.00 0.00 O ATOM 408 CB THR A 30 -3.730 -4.073 2.675 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.942 -4.776 2.467 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.435 -3.284 1.415 1.00 0.00 C ATOM 0 H THR A 30 -0.835 -3.999 2.575 1.00 0.00 H new ATOM 0 HA THR A 30 -2.883 -5.627 3.917 1.00 0.00 H new ATOM 0 HB THR A 30 -3.821 -3.385 3.515 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.681 -4.138 2.390 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.272 -2.620 1.197 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.531 -2.693 1.559 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.290 -3.971 0.581 1.00 0.00 H new ATOM 418 N SER A 31 -3.274 -6.801 1.575 1.00 0.00 N ATOM 419 CA SER A 31 -3.174 -7.705 0.450 1.00 0.00 C ATOM 420 C SER A 31 -4.443 -7.548 -0.386 1.00 0.00 C ATOM 421 O SER A 31 -4.847 -8.443 -1.131 1.00 0.00 O ATOM 422 CB SER A 31 -2.976 -9.140 0.940 1.00 0.00 C ATOM 423 OG SER A 31 -4.015 -9.524 1.832 1.00 0.00 O ATOM 0 H SER A 31 -4.147 -6.879 2.097 1.00 0.00 H new ATOM 0 HA SER A 31 -2.309 -7.468 -0.169 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.955 -9.819 0.088 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.012 -9.227 1.441 1.00 0.00 H new ATOM 0 HG SER A 31 -3.867 -10.446 2.130 1.00 0.00 H new ATOM 429 N ALA A 32 -5.065 -6.377 -0.216 1.00 0.00 N ATOM 430 CA ALA A 32 -6.304 -6.009 -0.892 1.00 0.00 C ATOM 431 C ALA A 32 -6.141 -5.942 -2.400 1.00 0.00 C ATOM 432 O ALA A 32 -5.124 -5.476 -2.909 1.00 0.00 O ATOM 433 CB ALA A 32 -6.781 -4.659 -0.359 1.00 0.00 C ATOM 0 H ALA A 32 -4.713 -5.650 0.406 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.043 -6.783 -0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.707 -4.377 -0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.957 -4.733 0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.020 -3.903 -0.551 1.00 0.00 H new ATOM 439 N GLY A 33 -7.159 -6.405 -3.111 1.00 0.00 N ATOM 440 CA GLY A 33 -7.126 -6.386 -4.561 1.00 0.00 C ATOM 441 C GLY A 33 -6.181 -7.418 -5.138 1.00 0.00 C ATOM 442 O GLY A 33 -6.058 -7.541 -6.359 1.00 0.00 O ATOM 0 H GLY A 33 -8.011 -6.795 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.130 -6.564 -4.945 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.826 -5.395 -4.900 1.00 0.00 H new ATOM 446 N ARG A 34 -5.502 -8.156 -4.267 1.00 0.00 N ATOM 447 CA ARG A 34 -4.565 -9.170 -4.704 1.00 0.00 C ATOM 448 C ARG A 34 -5.177 -10.554 -4.595 1.00 0.00 C ATOM 449 O ARG A 34 -5.674 -10.944 -3.535 1.00 0.00 O ATOM 450 CB ARG A 34 -3.281 -9.093 -3.887 1.00 0.00 C ATOM 451 CG ARG A 34 -2.655 -7.712 -3.879 1.00 0.00 C ATOM 452 CD ARG A 34 -1.150 -7.798 -4.050 1.00 0.00 C ATOM 453 NE ARG A 34 -0.805 -8.638 -5.189 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.920 -8.250 -6.459 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.251 -6.996 -6.746 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.721 -9.117 -7.438 1.00 0.00 N ATOM 0 H ARG A 34 -5.587 -8.067 -3.254 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.326 -8.984 -5.751 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.493 -9.394 -2.861 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.561 -9.808 -4.286 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.082 -7.110 -4.681 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.890 -7.207 -2.942 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.738 -6.799 -4.192 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.699 -8.203 -3.144 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.455 -9.578 -5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.418 -6.328 -5.994 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.338 -6.701 -7.719 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.479 -10.084 -7.222 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.809 -8.819 -8.409 1.00 0.00 H new ATOM 470 N SER A 35 -5.138 -11.288 -5.696 1.00 0.00 N ATOM 471 CA SER A 35 -5.691 -12.635 -5.739 1.00 0.00 C ATOM 472 C SER A 35 -4.610 -13.682 -5.480 1.00 0.00 C ATOM 473 O SER A 35 -4.868 -14.883 -5.559 1.00 0.00 O ATOM 474 CB SER A 35 -6.361 -12.887 -7.091 1.00 0.00 C ATOM 475 OG SER A 35 -7.340 -11.892 -7.369 1.00 0.00 O ATOM 0 H SER A 35 -4.728 -10.973 -6.575 1.00 0.00 H new ATOM 0 HA SER A 35 -6.439 -12.721 -4.951 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.608 -12.891 -7.879 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.828 -13.872 -7.091 1.00 0.00 H new ATOM 0 HG SER A 35 -7.753 -12.074 -8.239 1.00 0.00 H new ATOM 481 N ASP A 36 -3.404 -13.227 -5.158 1.00 0.00 N ATOM 482 CA ASP A 36 -2.304 -14.135 -4.875 1.00 0.00 C ATOM 483 C ASP A 36 -2.064 -14.246 -3.381 1.00 0.00 C ATOM 484 O ASP A 36 -2.588 -15.140 -2.715 1.00 0.00 O ATOM 485 CB ASP A 36 -1.019 -13.699 -5.598 1.00 0.00 C ATOM 486 CG ASP A 36 -0.889 -12.200 -5.785 1.00 0.00 C ATOM 487 OD1 ASP A 36 -0.788 -11.473 -4.780 1.00 0.00 O ATOM 488 OD2 ASP A 36 -0.881 -11.750 -6.949 1.00 0.00 O ATOM 0 H ASP A 36 -3.166 -12.238 -5.087 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.584 -15.119 -5.252 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.158 -14.060 -5.035 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.984 -14.180 -6.575 1.00 0.00 H new ATOM 493 N GLY A 37 -1.276 -13.335 -2.868 1.00 0.00 N ATOM 494 CA GLY A 37 -0.967 -13.327 -1.461 1.00 0.00 C ATOM 495 C GLY A 37 -0.026 -12.206 -1.089 1.00 0.00 C ATOM 496 O GLY A 37 -0.015 -11.766 0.058 1.00 0.00 O ATOM 0 H GLY A 37 -0.836 -12.588 -3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.890 -13.229 -0.889 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.520 -14.281 -1.184 1.00 0.00 H new ATOM 500 N LYS A 38 0.756 -11.751 -2.070 1.00 0.00 N ATOM 501 CA LYS A 38 1.721 -10.670 -1.880 1.00 0.00 C ATOM 502 C LYS A 38 1.087 -9.464 -1.198 1.00 0.00 C ATOM 503 O LYS A 38 0.144 -8.875 -1.722 1.00 0.00 O ATOM 504 CB LYS A 38 2.262 -10.230 -3.243 1.00 0.00 C ATOM 505 CG LYS A 38 2.944 -11.335 -4.025 1.00 0.00 C ATOM 506 CD LYS A 38 3.054 -10.991 -5.498 1.00 0.00 C ATOM 507 CE LYS A 38 3.793 -12.070 -6.270 1.00 0.00 C ATOM 508 NZ LYS A 38 4.098 -11.648 -7.663 1.00 0.00 N ATOM 0 H LYS A 38 0.737 -12.123 -3.019 1.00 0.00 H new ATOM 0 HA LYS A 38 2.523 -11.046 -1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.439 -9.834 -3.838 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.970 -9.414 -3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.939 -11.510 -3.616 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.384 -12.263 -3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.056 -10.861 -5.917 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.574 -10.040 -5.612 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.721 -12.314 -5.754 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.191 -12.978 -6.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.602 -12.413 -8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.211 -11.440 -8.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.694 -10.796 -7.645 1.00 0.00 H new ATOM 522 N MET A 39 1.605 -9.073 -0.039 1.00 0.00 N ATOM 523 CA MET A 39 1.060 -7.924 0.652 1.00 0.00 C ATOM 524 C MET A 39 1.741 -6.657 0.156 1.00 0.00 C ATOM 525 O MET A 39 2.938 -6.646 -0.123 1.00 0.00 O ATOM 526 CB MET A 39 1.205 -8.052 2.173 1.00 0.00 C ATOM 527 CG MET A 39 0.520 -9.277 2.774 1.00 0.00 C ATOM 528 SD MET A 39 1.461 -10.800 2.565 1.00 0.00 S ATOM 529 CE MET A 39 0.416 -11.957 3.445 1.00 0.00 C ATOM 0 H MET A 39 2.387 -9.529 0.430 1.00 0.00 H new ATOM 0 HA MET A 39 -0.007 -7.872 0.433 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.266 -8.086 2.422 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.796 -7.157 2.641 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.353 -9.105 3.837 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.460 -9.398 2.313 1.00 0.00 H new ATOM 0 HE1 MET A 39 0.862 -12.951 3.408 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.318 -11.642 4.484 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.569 -11.984 2.980 1.00 0.00 H new ATOM 539 N TRP A 40 0.970 -5.598 0.031 1.00 0.00 N ATOM 540 CA TRP A 40 1.473 -4.329 -0.453 1.00 0.00 C ATOM 541 C TRP A 40 1.070 -3.186 0.475 1.00 0.00 C ATOM 542 O TRP A 40 0.682 -3.405 1.620 1.00 0.00 O ATOM 543 CB TRP A 40 0.930 -4.064 -1.865 1.00 0.00 C ATOM 544 CG TRP A 40 -0.568 -4.077 -1.923 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.395 -5.152 -1.782 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.419 -2.944 -2.088 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.704 -4.755 -1.871 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.744 -3.405 -2.053 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.188 -1.589 -2.267 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.833 -2.554 -2.182 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.266 -0.744 -2.396 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.574 -1.228 -2.351 1.00 0.00 C ATOM 0 H TRP A 40 -0.023 -5.592 0.262 1.00 0.00 H new ATOM 0 HA TRP A 40 2.562 -4.380 -0.479 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.294 -3.098 -2.214 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.322 -4.818 -2.548 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.066 -6.168 -1.623 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.516 -5.370 -1.811 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.180 -1.204 -2.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.845 -2.929 -2.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.097 0.314 -2.535 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.398 -0.537 -2.452 1.00 0.00 H new ATOM 563 N CYS A 41 1.165 -1.975 -0.044 1.00 0.00 N ATOM 564 CA CYS A 41 0.821 -0.763 0.684 1.00 0.00 C ATOM 565 C CYS A 41 0.659 0.368 -0.323 1.00 0.00 C ATOM 566 O CYS A 41 1.296 0.349 -1.377 1.00 0.00 O ATOM 567 CB CYS A 41 1.927 -0.405 1.677 1.00 0.00 C ATOM 568 SG CYS A 41 3.545 -0.151 0.874 1.00 0.00 S ATOM 0 H CYS A 41 1.488 -1.802 -0.996 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.104 -0.919 1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.647 0.501 2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.015 -1.200 2.418 1.00 0.00 H new ATOM 573 N ALA A 42 -0.173 1.348 -0.022 1.00 0.00 N ATOM 574 CA ALA A 42 -0.350 2.453 -0.945 1.00 0.00 C ATOM 575 C ALA A 42 0.753 3.459 -0.735 1.00 0.00 C ATOM 576 O ALA A 42 1.205 3.668 0.391 1.00 0.00 O ATOM 577 CB ALA A 42 -1.700 3.121 -0.773 1.00 0.00 C ATOM 0 H ALA A 42 -0.725 1.403 0.834 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.308 2.058 -1.960 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.792 3.943 -1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.491 2.394 -0.955 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.788 3.507 0.243 1.00 0.00 H new ATOM 583 N THR A 43 1.184 4.077 -1.811 1.00 0.00 N ATOM 584 CA THR A 43 2.237 5.064 -1.735 1.00 0.00 C ATOM 585 C THR A 43 1.633 6.462 -1.757 1.00 0.00 C ATOM 586 O THR A 43 2.327 7.471 -1.913 1.00 0.00 O ATOM 587 CB THR A 43 3.232 4.824 -2.866 1.00 0.00 C ATOM 588 OG1 THR A 43 2.615 4.959 -4.137 1.00 0.00 O ATOM 589 CG2 THR A 43 3.819 3.431 -2.797 1.00 0.00 C ATOM 0 H THR A 43 0.821 3.913 -2.750 1.00 0.00 H new ATOM 0 HA THR A 43 2.785 4.974 -0.797 1.00 0.00 H new ATOM 0 HB THR A 43 4.015 5.572 -2.744 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.956 4.267 -4.741 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.524 3.292 -3.617 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.337 3.301 -1.847 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.019 2.695 -2.878 1.00 0.00 H new ATOM 597 N THR A 44 0.322 6.492 -1.561 1.00 0.00 N ATOM 598 CA THR A 44 -0.448 7.720 -1.514 1.00 0.00 C ATOM 599 C THR A 44 -1.448 7.635 -0.360 1.00 0.00 C ATOM 600 O THR A 44 -1.881 6.538 0.006 1.00 0.00 O ATOM 601 CB THR A 44 -1.171 7.945 -2.848 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.932 6.805 -3.210 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.234 8.249 -4.001 1.00 0.00 C ATOM 0 H THR A 44 -0.241 5.652 -1.429 1.00 0.00 H new ATOM 0 HA THR A 44 0.218 8.567 -1.349 1.00 0.00 H new ATOM 0 HB THR A 44 -1.809 8.812 -2.679 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.852 6.651 -4.175 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.814 8.397 -4.912 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.332 9.154 -3.781 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.454 7.415 -4.140 1.00 0.00 H new ATOM 611 N ALA A 45 -1.803 8.782 0.215 1.00 0.00 N ATOM 612 CA ALA A 45 -2.745 8.833 1.341 1.00 0.00 C ATOM 613 C ALA A 45 -4.081 8.191 0.981 1.00 0.00 C ATOM 614 O ALA A 45 -4.666 7.461 1.779 1.00 0.00 O ATOM 615 CB ALA A 45 -2.947 10.270 1.799 1.00 0.00 C ATOM 0 H ALA A 45 -1.453 9.694 -0.079 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.315 8.261 2.163 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.648 10.291 2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.992 10.688 2.116 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.346 10.862 0.975 1.00 0.00 H new ATOM 621 N ASN A 46 -4.555 8.444 -0.225 1.00 0.00 N ATOM 622 CA ASN A 46 -5.803 7.857 -0.675 1.00 0.00 C ATOM 623 C ASN A 46 -5.558 7.089 -1.959 1.00 0.00 C ATOM 624 O ASN A 46 -5.273 7.675 -3.006 1.00 0.00 O ATOM 625 CB ASN A 46 -6.875 8.924 -0.884 1.00 0.00 C ATOM 626 CG ASN A 46 -8.238 8.321 -1.122 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.543 7.856 -2.216 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.055 8.299 -0.082 1.00 0.00 N ATOM 0 H ASN A 46 -4.097 9.049 -0.907 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.168 7.176 0.094 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.914 9.574 -0.010 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.602 9.549 -1.734 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.982 7.883 -0.170 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.758 8.698 0.808 1.00 0.00 H new ATOM 635 N TYR A 47 -5.636 5.773 -1.864 1.00 0.00 N ATOM 636 CA TYR A 47 -5.392 4.908 -3.009 1.00 0.00 C ATOM 637 C TYR A 47 -6.568 4.907 -3.974 1.00 0.00 C ATOM 638 O TYR A 47 -6.376 4.797 -5.173 1.00 0.00 O ATOM 639 CB TYR A 47 -5.092 3.488 -2.533 1.00 0.00 C ATOM 640 CG TYR A 47 -4.605 2.565 -3.622 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.475 2.018 -4.555 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.270 2.236 -3.710 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.019 1.166 -5.539 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.811 1.390 -4.689 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.688 0.855 -5.600 1.00 0.00 C ATOM 646 OH TYR A 47 -3.233 0.001 -6.576 1.00 0.00 O ATOM 0 H TYR A 47 -5.867 5.277 -1.003 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.528 5.298 -3.547 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.340 3.531 -1.745 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.994 3.066 -2.090 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.526 2.263 -4.510 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.573 2.651 -2.997 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.708 0.747 -6.257 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.760 1.145 -4.743 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.263 0.100 -6.671 1.00 0.00 H new ATOM 656 N ASP A 48 -7.778 5.014 -3.449 1.00 0.00 N ATOM 657 CA ASP A 48 -8.985 5.013 -4.278 1.00 0.00 C ATOM 658 C ASP A 48 -8.911 6.014 -5.431 1.00 0.00 C ATOM 659 O ASP A 48 -9.459 5.769 -6.507 1.00 0.00 O ATOM 660 CB ASP A 48 -10.211 5.313 -3.419 1.00 0.00 C ATOM 661 CG ASP A 48 -10.685 4.096 -2.669 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.170 2.998 -2.948 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.588 4.229 -1.822 1.00 0.00 O ATOM 0 H ASP A 48 -7.957 5.103 -2.449 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.066 4.018 -4.715 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.972 6.106 -2.710 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.016 5.685 -4.053 1.00 0.00 H new ATOM 668 N ASP A 49 -8.264 7.146 -5.193 1.00 0.00 N ATOM 669 CA ASP A 49 -8.156 8.189 -6.203 1.00 0.00 C ATOM 670 C ASP A 49 -6.849 8.137 -6.994 1.00 0.00 C ATOM 671 O ASP A 49 -6.867 8.174 -8.224 1.00 0.00 O ATOM 672 CB ASP A 49 -8.287 9.559 -5.543 1.00 0.00 C ATOM 673 CG ASP A 49 -9.699 9.858 -5.089 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.599 9.031 -5.340 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.908 10.927 -4.487 1.00 0.00 O ATOM 0 H ASP A 49 -7.806 7.366 -4.309 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.966 8.018 -6.912 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.616 9.610 -4.686 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.965 10.328 -6.245 1.00 0.00 H new ATOM 680 N ASP A 50 -5.719 8.115 -6.291 1.00 0.00 N ATOM 681 CA ASP A 50 -4.400 8.130 -6.944 1.00 0.00 C ATOM 682 C ASP A 50 -3.948 6.755 -7.442 1.00 0.00 C ATOM 683 O ASP A 50 -3.177 6.668 -8.396 1.00 0.00 O ATOM 684 CB ASP A 50 -3.343 8.698 -5.995 1.00 0.00 C ATOM 685 CG ASP A 50 -3.576 10.156 -5.653 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.584 10.464 -4.982 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.753 10.998 -6.057 1.00 0.00 O ATOM 0 H ASP A 50 -5.684 8.087 -5.272 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.507 8.768 -7.821 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.335 8.112 -5.076 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.358 8.590 -6.450 1.00 0.00 H new ATOM 692 N ARG A 51 -4.446 5.697 -6.810 1.00 0.00 N ATOM 693 CA ARG A 51 -4.134 4.315 -7.169 1.00 0.00 C ATOM 694 C ARG A 51 -2.655 4.026 -7.424 1.00 0.00 C ATOM 695 O ARG A 51 -2.298 3.384 -8.415 1.00 0.00 O ATOM 696 CB ARG A 51 -4.986 3.900 -8.350 1.00 0.00 C ATOM 697 CG ARG A 51 -6.450 4.104 -8.054 1.00 0.00 C ATOM 698 CD ARG A 51 -7.286 2.937 -8.516 1.00 0.00 C ATOM 699 NE ARG A 51 -7.269 2.792 -9.970 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.016 1.914 -10.640 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.844 1.103 -9.987 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.950 1.864 -11.964 1.00 0.00 N ATOM 0 H ARG A 51 -5.088 5.775 -6.021 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.373 3.712 -6.293 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.704 4.480 -9.229 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.801 2.852 -8.587 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.587 4.247 -6.982 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.796 5.014 -8.544 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.915 2.021 -8.056 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.313 3.070 -8.177 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.648 3.399 -10.505 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.909 1.152 -8.970 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.414 0.433 -10.503 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.328 2.497 -12.468 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.521 1.193 -12.478 1.00 0.00 H new ATOM 716 N LYS A 52 -1.806 4.429 -6.490 1.00 0.00 N ATOM 717 CA LYS A 52 -0.389 4.136 -6.585 1.00 0.00 C ATOM 718 C LYS A 52 -0.017 3.210 -5.446 1.00 0.00 C ATOM 719 O LYS A 52 -0.281 3.500 -4.275 1.00 0.00 O ATOM 720 CB LYS A 52 0.465 5.403 -6.599 1.00 0.00 C ATOM 721 CG LYS A 52 0.536 6.033 -7.978 1.00 0.00 C ATOM 722 CD LYS A 52 1.516 7.190 -8.034 1.00 0.00 C ATOM 723 CE LYS A 52 1.708 7.665 -9.469 1.00 0.00 C ATOM 724 NZ LYS A 52 2.772 8.696 -9.588 1.00 0.00 N ATOM 0 H LYS A 52 -2.076 4.958 -5.661 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.186 3.643 -7.535 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.053 6.124 -5.893 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.472 5.164 -6.259 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.829 5.276 -8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.455 6.385 -8.265 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.150 8.013 -7.419 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.474 6.882 -7.617 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.960 6.813 -10.100 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.768 8.072 -9.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.864 8.987 -10.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.522 9.522 -9.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.676 8.302 -9.257 1.00 0.00 H new ATOM 738 N TRP A 53 0.513 2.055 -5.795 1.00 0.00 N ATOM 739 CA TRP A 53 0.827 1.044 -4.808 1.00 0.00 C ATOM 740 C TRP A 53 2.247 0.520 -4.910 1.00 0.00 C ATOM 741 O TRP A 53 2.994 0.837 -5.840 1.00 0.00 O ATOM 742 CB TRP A 53 -0.163 -0.103 -4.969 1.00 0.00 C ATOM 743 CG TRP A 53 -0.046 -0.813 -6.267 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.342 -0.359 -7.518 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.421 -2.124 -6.412 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.081 -1.342 -8.440 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.393 -2.448 -7.777 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.863 -3.046 -5.496 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.800 -3.687 -8.244 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.271 -4.285 -5.947 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.237 -4.599 -7.316 1.00 0.00 C ATOM 0 H TRP A 53 0.735 1.794 -6.756 1.00 0.00 H new ATOM 0 HA TRP A 53 0.747 1.504 -3.823 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.013 -0.817 -4.159 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.176 0.286 -4.868 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.724 0.625 -7.749 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.216 -1.264 -9.448 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.891 -2.807 -4.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.774 -3.926 -9.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.621 -5.022 -5.239 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.561 -5.576 -7.644 1.00 0.00 H new ATOM 762 N GLY A 54 2.576 -0.297 -3.927 1.00 0.00 N ATOM 763 CA GLY A 54 3.872 -0.925 -3.819 1.00 0.00 C ATOM 764 C GLY A 54 3.822 -2.011 -2.767 1.00 0.00 C ATOM 765 O GLY A 54 3.179 -1.831 -1.741 1.00 0.00 O ATOM 0 H GLY A 54 1.938 -0.544 -3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.164 -1.348 -4.780 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.626 -0.183 -3.555 1.00 0.00 H new ATOM 769 N PHE A 55 4.479 -3.141 -3.011 1.00 0.00 N ATOM 770 CA PHE A 55 4.485 -4.247 -2.064 1.00 0.00 C ATOM 771 C PHE A 55 5.081 -3.825 -0.730 1.00 0.00 C ATOM 772 O PHE A 55 5.903 -2.910 -0.666 1.00 0.00 O ATOM 773 CB PHE A 55 5.265 -5.437 -2.620 1.00 0.00 C ATOM 774 CG PHE A 55 4.538 -6.237 -3.668 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.156 -6.324 -3.661 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.241 -6.946 -4.632 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.489 -7.091 -4.595 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.575 -7.711 -5.569 1.00 0.00 C ATOM 779 CZ PHE A 55 3.201 -7.782 -5.548 1.00 0.00 C ATOM 0 H PHE A 55 5.016 -3.313 -3.861 1.00 0.00 H new ATOM 0 HA PHE A 55 3.448 -4.545 -1.906 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.200 -5.073 -3.045 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.526 -6.099 -1.795 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.592 -5.784 -2.914 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.320 -6.899 -4.649 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.411 -7.148 -4.578 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.132 -8.254 -6.318 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.681 -8.381 -6.281 1.00 0.00 H new ATOM 789 N CYS A 56 4.660 -4.506 0.326 1.00 0.00 N ATOM 790 CA CYS A 56 5.139 -4.218 1.668 1.00 0.00 C ATOM 791 C CYS A 56 6.621 -4.556 1.768 1.00 0.00 C ATOM 792 O CYS A 56 7.006 -5.712 1.601 1.00 0.00 O ATOM 793 CB CYS A 56 4.327 -5.031 2.682 1.00 0.00 C ATOM 794 SG CYS A 56 4.447 -4.440 4.404 1.00 0.00 S ATOM 0 H CYS A 56 3.983 -5.267 0.277 1.00 0.00 H new ATOM 0 HA CYS A 56 5.012 -3.158 1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.280 -5.020 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.659 -6.069 2.644 1.00 0.00 H new ATOM 799 N PRO A 57 7.488 -3.548 2.009 1.00 0.00 N ATOM 800 CA PRO A 57 8.942 -3.753 2.092 1.00 0.00 C ATOM 801 C PRO A 57 9.390 -4.344 3.409 1.00 0.00 C ATOM 802 O PRO A 57 10.578 -4.550 3.657 1.00 0.00 O ATOM 803 CB PRO A 57 9.490 -2.352 1.915 1.00 0.00 C ATOM 804 CG PRO A 57 8.464 -1.512 2.565 1.00 0.00 C ATOM 805 CD PRO A 57 7.141 -2.123 2.187 1.00 0.00 C ATOM 0 HA PRO A 57 9.294 -4.469 1.349 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.465 -2.237 2.388 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.614 -2.097 0.863 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.595 -1.500 3.647 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.530 -0.479 2.224 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.391 -1.982 2.965 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.738 -1.686 1.273 1.00 0.00 H new ATOM 813 N ASP A 58 8.416 -4.611 4.226 1.00 0.00 N ATOM 814 CA ASP A 58 8.623 -5.189 5.544 1.00 0.00 C ATOM 815 C ASP A 58 7.414 -6.035 5.928 1.00 0.00 C ATOM 816 O ASP A 58 6.554 -5.596 6.695 1.00 0.00 O ATOM 817 CB ASP A 58 8.847 -4.071 6.569 1.00 0.00 C ATOM 818 CG ASP A 58 9.445 -4.572 7.867 1.00 0.00 C ATOM 819 OD1 ASP A 58 10.508 -5.219 7.820 1.00 0.00 O ATOM 820 OD2 ASP A 58 8.862 -4.298 8.936 1.00 0.00 O ATOM 0 H ASP A 58 7.436 -4.435 4.004 1.00 0.00 H new ATOM 0 HA ASP A 58 9.506 -5.829 5.528 1.00 0.00 H new ATOM 0 HB2 ASP A 58 9.506 -3.317 6.138 1.00 0.00 H new ATOM 0 HB3 ASP A 58 7.896 -3.581 6.778 1.00 0.00 H new ATOM 825 N GLN A 59 7.338 -7.240 5.369 1.00 0.00 N ATOM 826 CA GLN A 59 6.222 -8.143 5.636 1.00 0.00 C ATOM 827 C GLN A 59 6.424 -8.886 6.949 1.00 0.00 C ATOM 828 O GLN A 59 7.537 -9.307 7.270 1.00 0.00 O ATOM 829 CB GLN A 59 6.061 -9.146 4.491 1.00 0.00 C ATOM 830 CG GLN A 59 5.940 -8.495 3.123 1.00 0.00 C ATOM 831 CD GLN A 59 5.487 -9.467 2.052 1.00 0.00 C ATOM 832 OE1 GLN A 59 4.384 -9.999 2.111 1.00 0.00 O ATOM 833 NE2 GLN A 59 6.335 -9.707 1.064 1.00 0.00 N ATOM 0 H GLN A 59 8.037 -7.614 4.727 1.00 0.00 H new ATOM 0 HA GLN A 59 5.316 -7.542 5.714 1.00 0.00 H new ATOM 0 HB2 GLN A 59 6.917 -9.821 4.488 1.00 0.00 H new ATOM 0 HB3 GLN A 59 5.175 -9.754 4.674 1.00 0.00 H new ATOM 0 HG2 GLN A 59 5.233 -7.668 3.180 1.00 0.00 H new ATOM 0 HG3 GLN A 59 6.904 -8.072 2.840 1.00 0.00 H new ATOM 0 HE21 GLN A 59 7.244 -9.245 1.049 1.00 0.00 H new ATOM 0 HE22 GLN A 59 6.079 -10.354 0.318 1.00 0.00 H new ATOM 842 N GLY A 60 5.344 -9.042 7.701 1.00 0.00 N ATOM 843 CA GLY A 60 5.411 -9.730 8.975 1.00 0.00 C ATOM 844 C GLY A 60 4.045 -9.881 9.608 1.00 0.00 C ATOM 845 O GLY A 60 3.858 -10.811 10.412 1.00 0.00 O ATOM 0 H GLY A 60 4.416 -8.702 7.449 1.00 0.00 H new ATOM 0 HA2 GLY A 60 5.856 -10.715 8.833 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.065 -9.179 9.651 1.00 0.00 H new TER 849 GLY A 60