USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 1 ALA N :NH3+ -132:sc= 0.0434 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0232 X(o=-0.023,f=-0.42) USER MOD Single : A 5 GLN : amide:sc= -1.01 K(o=-1,f=-2.6!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 84:sc= 1.32 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.969 F(o=-2.7!,f=-0.97) USER MOD Single : A 15 HIS : no HD1:sc= -0.424 X(o=-0.42,f=-0.19) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.637 -0.923 3.338 1.00 0.00 N ATOM 2 CA ALA A 1 15.901 -0.543 2.113 1.00 0.00 C ATOM 3 C ALA A 1 14.422 -0.898 2.250 1.00 0.00 C ATOM 4 O ALA A 1 13.861 -0.820 3.343 1.00 0.00 O ATOM 5 CB ALA A 1 16.518 -1.222 0.899 1.00 0.00 C ATOM 0 H1 ALA A 1 17.234 -0.129 3.644 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.959 -1.157 4.091 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.235 -1.750 3.141 1.00 0.00 H new ATOM 0 HA ALA A 1 15.976 0.536 1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.968 -0.935 0.003 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.559 -0.914 0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.470 -2.304 1.023 1.00 0.00 H new ATOM 13 N CYS A 2 13.788 -1.282 1.152 1.00 0.00 N ATOM 14 CA CYS A 2 12.377 -1.634 1.180 1.00 0.00 C ATOM 15 C CYS A 2 12.056 -2.679 0.115 1.00 0.00 C ATOM 16 O CYS A 2 12.534 -2.600 -1.018 1.00 0.00 O ATOM 17 CB CYS A 2 11.525 -0.382 0.975 1.00 0.00 C ATOM 18 SG CYS A 2 11.828 0.473 -0.601 1.00 0.00 S ATOM 0 H CYS A 2 14.226 -1.357 0.234 1.00 0.00 H new ATOM 0 HA CYS A 2 12.146 -2.065 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.472 -0.659 1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.714 0.311 1.794 1.00 0.00 H new ATOM 23 N ASN A 3 11.252 -3.664 0.489 1.00 0.00 N ATOM 24 CA ASN A 3 10.870 -4.731 -0.422 1.00 0.00 C ATOM 25 C ASN A 3 9.438 -4.529 -0.909 1.00 0.00 C ATOM 26 O ASN A 3 8.526 -4.310 -0.109 1.00 0.00 O ATOM 27 CB ASN A 3 11.028 -6.083 0.257 1.00 0.00 C ATOM 28 CG ASN A 3 10.975 -7.228 -0.729 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.619 -7.196 -1.778 1.00 0.00 O ATOM 30 ND2 ASN A 3 10.233 -8.257 -0.386 1.00 0.00 N ATOM 0 H ASN A 3 10.850 -3.745 1.423 1.00 0.00 H new ATOM 0 HA ASN A 3 11.529 -4.705 -1.290 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.977 -6.110 0.792 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.240 -6.209 1.000 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.175 -9.071 -0.998 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.715 -8.242 0.493 1.00 0.00 H new ATOM 37 N PHE A 4 9.255 -4.583 -2.222 1.00 0.00 N ATOM 38 CA PHE A 4 7.944 -4.385 -2.836 1.00 0.00 C ATOM 39 C PHE A 4 6.940 -5.431 -2.367 1.00 0.00 C ATOM 40 O PHE A 4 5.837 -5.091 -1.940 1.00 0.00 O ATOM 41 CB PHE A 4 8.059 -4.427 -4.359 1.00 0.00 C ATOM 42 CG PHE A 4 6.745 -4.266 -5.070 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.938 -3.167 -4.827 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.316 -5.219 -5.977 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.728 -3.024 -5.476 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.107 -5.080 -6.630 1.00 0.00 C ATOM 47 CZ PHE A 4 4.312 -3.981 -6.378 1.00 0.00 C ATOM 0 H PHE A 4 10.005 -4.764 -2.890 1.00 0.00 H new ATOM 0 HA PHE A 4 7.582 -3.405 -2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.737 -3.638 -4.685 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.508 -5.375 -4.654 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.259 -2.414 -4.122 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.934 -6.082 -6.177 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.107 -2.163 -5.277 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.784 -5.830 -7.337 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.365 -3.870 -6.886 1.00 0.00 H new ATOM 57 N GLN A 5 7.328 -6.696 -2.454 1.00 0.00 N ATOM 58 CA GLN A 5 6.467 -7.798 -2.047 1.00 0.00 C ATOM 59 C GLN A 5 6.038 -7.627 -0.594 1.00 0.00 C ATOM 60 O GLN A 5 4.882 -7.865 -0.243 1.00 0.00 O ATOM 61 CB GLN A 5 7.190 -9.132 -2.233 1.00 0.00 C ATOM 62 CG GLN A 5 6.283 -10.342 -2.100 1.00 0.00 C ATOM 63 CD GLN A 5 5.206 -10.385 -3.166 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.311 -9.540 -3.199 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.288 -11.361 -4.052 1.00 0.00 N ATOM 0 H GLN A 5 8.241 -6.986 -2.806 1.00 0.00 H new ATOM 0 HA GLN A 5 5.576 -7.794 -2.675 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.659 -9.147 -3.217 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.991 -9.207 -1.497 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.884 -11.250 -2.159 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.814 -10.333 -1.116 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.045 -12.042 -3.992 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.595 -11.433 -4.797 1.00 0.00 H new ATOM 74 N SER A 6 6.977 -7.188 0.234 1.00 0.00 N ATOM 75 CA SER A 6 6.708 -6.954 1.642 1.00 0.00 C ATOM 76 C SER A 6 5.696 -5.828 1.804 1.00 0.00 C ATOM 77 O SER A 6 4.724 -5.955 2.548 1.00 0.00 O ATOM 78 CB SER A 6 8.002 -6.600 2.379 1.00 0.00 C ATOM 79 OG SER A 6 7.760 -6.327 3.748 1.00 0.00 O ATOM 0 H SER A 6 7.936 -6.987 -0.050 1.00 0.00 H new ATOM 0 HA SER A 6 6.296 -7.867 2.072 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.710 -7.424 2.291 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.464 -5.731 1.909 1.00 0.00 H new ATOM 0 HG SER A 6 8.605 -6.106 4.192 1.00 0.00 H new ATOM 85 N CYS A 7 5.934 -4.728 1.101 1.00 0.00 N ATOM 86 CA CYS A 7 5.050 -3.571 1.165 1.00 0.00 C ATOM 87 C CYS A 7 3.639 -3.938 0.713 1.00 0.00 C ATOM 88 O CYS A 7 2.661 -3.633 1.399 1.00 0.00 O ATOM 89 CB CYS A 7 5.605 -2.433 0.304 1.00 0.00 C ATOM 90 SG CYS A 7 4.745 -0.845 0.534 1.00 0.00 S ATOM 0 H CYS A 7 6.734 -4.613 0.478 1.00 0.00 H new ATOM 0 HA CYS A 7 4.999 -3.237 2.201 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.662 -2.299 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.541 -2.721 -0.745 1.00 0.00 H new ATOM 95 N TRP A 8 3.543 -4.613 -0.430 1.00 0.00 N ATOM 96 CA TRP A 8 2.262 -5.040 -0.972 1.00 0.00 C ATOM 97 C TRP A 8 1.516 -5.903 0.041 1.00 0.00 C ATOM 98 O TRP A 8 0.335 -5.683 0.308 1.00 0.00 O ATOM 99 CB TRP A 8 2.491 -5.824 -2.267 1.00 0.00 C ATOM 100 CG TRP A 8 1.228 -6.196 -2.984 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.513 -7.351 -2.845 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.545 -5.420 -3.977 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.578 -7.333 -3.672 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.582 -6.161 -4.380 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.771 -4.171 -4.559 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.477 -5.694 -5.339 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.119 -3.709 -5.511 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.231 -4.469 -5.891 1.00 0.00 C ATOM 0 H TRP A 8 4.346 -4.876 -1.001 1.00 0.00 H new ATOM 0 HA TRP A 8 1.655 -4.160 -1.186 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.114 -5.229 -2.935 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.047 -6.733 -2.036 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.771 -8.161 -2.179 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.275 -8.073 -3.748 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.625 -3.577 -4.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.335 -6.279 -5.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.047 -2.745 -5.969 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.909 -4.079 -6.636 1.00 0.00 H new ATOM 119 N ALA A 9 2.221 -6.877 0.607 1.00 0.00 N ATOM 120 CA ALA A 9 1.637 -7.776 1.594 1.00 0.00 C ATOM 121 C ALA A 9 1.185 -7.016 2.838 1.00 0.00 C ATOM 122 O ALA A 9 0.094 -7.256 3.356 1.00 0.00 O ATOM 123 CB ALA A 9 2.631 -8.864 1.971 1.00 0.00 C ATOM 0 H ALA A 9 3.202 -7.064 0.397 1.00 0.00 H new ATOM 0 HA ALA A 9 0.758 -8.240 1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.181 -9.528 2.709 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.898 -9.437 1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.527 -8.408 2.392 1.00 0.00 H new ATOM 129 N THR A 10 2.024 -6.103 3.311 1.00 0.00 N ATOM 130 CA THR A 10 1.715 -5.313 4.492 1.00 0.00 C ATOM 131 C THR A 10 0.457 -4.466 4.271 1.00 0.00 C ATOM 132 O THR A 10 -0.447 -4.442 5.110 1.00 0.00 O ATOM 133 CB THR A 10 2.905 -4.403 4.852 1.00 0.00 C ATOM 134 OG1 THR A 10 4.102 -5.187 4.975 1.00 0.00 O ATOM 135 CG2 THR A 10 2.655 -3.661 6.153 1.00 0.00 C ATOM 0 H THR A 10 2.929 -5.892 2.890 1.00 0.00 H new ATOM 0 HA THR A 10 1.527 -5.999 5.318 1.00 0.00 H new ATOM 0 HB THR A 10 3.022 -3.672 4.052 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.493 -5.328 4.088 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.512 -3.027 6.381 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.763 -3.043 6.054 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.511 -4.380 6.960 1.00 0.00 H new ATOM 143 N CYS A 11 0.401 -3.790 3.132 1.00 0.00 N ATOM 144 CA CYS A 11 -0.741 -2.955 2.780 1.00 0.00 C ATOM 145 C CYS A 11 -2.001 -3.796 2.600 1.00 0.00 C ATOM 146 O CYS A 11 -3.086 -3.398 3.025 1.00 0.00 O ATOM 147 CB CYS A 11 -0.434 -2.172 1.507 1.00 0.00 C ATOM 148 SG CYS A 11 0.934 -0.988 1.694 1.00 0.00 S ATOM 0 H CYS A 11 1.140 -3.804 2.429 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.923 -2.255 3.595 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.190 -2.873 0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.330 -1.634 1.196 1.00 0.00 H new ATOM 153 N GLN A 12 -1.845 -4.959 1.974 1.00 0.00 N ATOM 154 CA GLN A 12 -2.956 -5.871 1.730 1.00 0.00 C ATOM 155 C GLN A 12 -3.514 -6.425 3.040 1.00 0.00 C ATOM 156 O GLN A 12 -4.721 -6.594 3.190 1.00 0.00 O ATOM 157 CB GLN A 12 -2.489 -7.020 0.838 1.00 0.00 C ATOM 158 CG GLN A 12 -3.566 -8.048 0.542 1.00 0.00 C ATOM 159 CD GLN A 12 -3.027 -9.246 -0.207 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.086 -9.902 0.244 1.00 0.00 O ATOM 161 NE2 GLN A 12 -3.617 -9.549 -1.349 1.00 0.00 N ATOM 0 H GLN A 12 -0.948 -5.294 1.623 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.751 -5.317 1.231 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.124 -6.610 -0.104 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.646 -7.519 1.317 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.015 -8.380 1.478 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.358 -7.582 -0.044 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.393 -8.981 -1.688 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.297 -10.351 -1.892 1.00 0.00 H new ATOM 170 N ALA A 13 -2.625 -6.717 3.978 1.00 0.00 N ATOM 171 CA ALA A 13 -3.031 -7.260 5.266 1.00 0.00 C ATOM 172 C ALA A 13 -3.894 -6.267 6.036 1.00 0.00 C ATOM 173 O ALA A 13 -4.909 -6.637 6.626 1.00 0.00 O ATOM 174 CB ALA A 13 -1.811 -7.644 6.089 1.00 0.00 C ATOM 0 H ALA A 13 -1.619 -6.587 3.872 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.627 -8.153 5.079 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.132 -8.048 7.049 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.233 -8.397 5.553 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.192 -6.762 6.255 1.00 0.00 H new ATOM 180 N GLN A 14 -3.475 -5.010 6.040 1.00 0.00 N ATOM 181 CA GLN A 14 -4.197 -3.963 6.753 1.00 0.00 C ATOM 182 C GLN A 14 -5.449 -3.517 6.004 1.00 0.00 C ATOM 183 O GLN A 14 -6.548 -3.498 6.560 1.00 0.00 O ATOM 184 CB GLN A 14 -3.294 -2.747 6.959 1.00 0.00 C ATOM 185 CG GLN A 14 -2.031 -3.036 7.746 1.00 0.00 C ATOM 186 CD GLN A 14 -1.078 -1.859 7.744 1.00 0.00 C ATOM 187 OE1 GLN A 14 0.102 -2.063 7.191 1.00 0.00 O flip ATOM 188 NE2 GLN A 14 -1.405 -0.776 8.232 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.636 -4.688 5.556 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.498 -4.383 7.713 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.017 -2.345 5.984 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.860 -1.971 7.475 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.294 -3.288 8.773 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.532 -3.907 7.322 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.329 -0.663 8.650 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.752 0.008 8.218 1.00 0.00 H new ATOM 197 N HIS A 15 -5.265 -3.125 4.751 1.00 0.00 N ATOM 198 CA HIS A 15 -6.359 -2.631 3.931 1.00 0.00 C ATOM 199 C HIS A 15 -7.064 -3.766 3.200 1.00 0.00 C ATOM 200 O HIS A 15 -6.430 -4.577 2.533 1.00 0.00 O ATOM 201 CB HIS A 15 -5.832 -1.585 2.945 1.00 0.00 C ATOM 202 CG HIS A 15 -5.038 -0.501 3.613 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.547 0.279 4.629 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.756 -0.091 3.433 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.620 1.119 5.045 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.525 0.917 4.340 1.00 0.00 N ATOM 0 H HIS A 15 -4.361 -3.140 4.279 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.097 -2.163 4.583 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.209 -2.078 2.199 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.672 -1.138 2.414 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.051 -0.482 2.714 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.738 1.850 5.831 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.648 1.426 4.449 1.00 0.00 H new ATOM 215 N SER A 16 -8.379 -3.821 3.347 1.00 0.00 N ATOM 216 CA SER A 16 -9.183 -4.864 2.724 1.00 0.00 C ATOM 217 C SER A 16 -9.666 -4.467 1.321 1.00 0.00 C ATOM 218 O SER A 16 -8.864 -4.275 0.408 1.00 0.00 O ATOM 219 CB SER A 16 -10.369 -5.207 3.625 1.00 0.00 C ATOM 220 OG SER A 16 -9.938 -5.477 4.948 1.00 0.00 O ATOM 0 H SER A 16 -8.916 -3.150 3.897 1.00 0.00 H new ATOM 0 HA SER A 16 -8.551 -5.744 2.602 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.078 -4.379 3.631 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.895 -6.074 3.226 1.00 0.00 H new ATOM 0 HG SER A 16 -10.713 -5.692 5.507 1.00 0.00 H new ATOM 226 N ILE A 17 -10.985 -4.371 1.155 1.00 0.00 N ATOM 227 CA ILE A 17 -11.591 -4.032 -0.132 1.00 0.00 C ATOM 228 C ILE A 17 -11.306 -2.592 -0.553 1.00 0.00 C ATOM 229 O ILE A 17 -11.588 -2.203 -1.686 1.00 0.00 O ATOM 230 CB ILE A 17 -13.115 -4.273 -0.115 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.812 -3.287 0.821 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.409 -5.700 0.315 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.321 -3.408 0.821 1.00 0.00 C ATOM 0 H ILE A 17 -11.660 -4.525 1.904 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.130 -4.693 -0.866 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.500 -4.116 -1.123 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.444 -3.441 1.835 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.538 -2.272 0.534 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.487 -5.862 0.325 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.944 -6.394 -0.385 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.008 -5.869 1.314 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.745 -2.676 1.509 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.701 -3.224 -0.184 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.606 -4.411 1.138 1.00 0.00 H new ATOM 245 N TYR A 18 -10.741 -1.806 0.348 1.00 0.00 N ATOM 246 CA TYR A 18 -10.419 -0.418 0.043 1.00 0.00 C ATOM 247 C TYR A 18 -8.963 -0.310 -0.390 1.00 0.00 C ATOM 248 O TYR A 18 -8.494 0.761 -0.782 1.00 0.00 O ATOM 249 CB TYR A 18 -10.672 0.491 1.250 1.00 0.00 C ATOM 250 CG TYR A 18 -12.135 0.778 1.537 1.00 0.00 C ATOM 251 CD1 TYR A 18 -13.048 -0.244 1.768 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.597 2.086 1.593 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.375 0.032 2.042 1.00 0.00 C ATOM 254 CE2 TYR A 18 -13.919 2.369 1.870 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.803 1.341 2.094 1.00 0.00 C ATOM 256 OH TYR A 18 -16.120 1.621 2.380 1.00 0.00 O ATOM 0 H TYR A 18 -10.496 -2.101 1.293 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.068 -0.090 -0.769 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.227 0.031 2.132 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.156 1.437 1.089 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.716 -1.271 1.733 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -11.908 2.899 1.416 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -15.073 -0.774 2.214 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.257 3.394 1.911 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.256 2.592 2.379 1.00 0.00 H new ATOM 266 N PHE A 19 -8.265 -1.438 -0.341 1.00 0.00 N ATOM 267 CA PHE A 19 -6.871 -1.507 -0.751 1.00 0.00 C ATOM 268 C PHE A 19 -6.778 -1.411 -2.265 1.00 0.00 C ATOM 269 O PHE A 19 -7.405 -2.193 -2.983 1.00 0.00 O ATOM 270 CB PHE A 19 -6.253 -2.828 -0.268 1.00 0.00 C ATOM 271 CG PHE A 19 -4.885 -3.130 -0.813 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.790 -2.364 -0.458 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.702 -4.196 -1.677 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.532 -2.656 -0.959 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.450 -4.493 -2.181 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.364 -3.722 -1.821 1.00 0.00 C ATOM 0 H PHE A 19 -8.649 -2.326 -0.017 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.322 -0.676 -0.308 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.197 -2.808 0.820 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.923 -3.644 -0.538 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.917 -1.530 0.216 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.549 -4.803 -1.961 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.683 -2.051 -0.676 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.322 -5.327 -2.855 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.384 -3.952 -2.213 1.00 0.00 H new ATOM 286 N ARG A 20 -5.998 -0.465 -2.750 1.00 0.00 N ATOM 287 CA ARG A 20 -5.831 -0.303 -4.180 1.00 0.00 C ATOM 288 C ARG A 20 -4.531 -0.962 -4.604 1.00 0.00 C ATOM 289 O ARG A 20 -4.531 -2.057 -5.160 1.00 0.00 O ATOM 290 CB ARG A 20 -5.839 1.178 -4.563 1.00 0.00 C ATOM 291 CG ARG A 20 -5.834 1.420 -6.065 1.00 0.00 C ATOM 292 CD ARG A 20 -7.005 0.725 -6.751 1.00 0.00 C ATOM 293 NE ARG A 20 -8.302 1.168 -6.229 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.828 2.378 -6.443 1.00 0.00 C ATOM 295 NH1 ARG A 20 -8.212 3.254 -7.230 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.991 2.703 -5.891 1.00 0.00 N ATOM 0 H ARG A 20 -5.474 0.198 -2.180 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.663 -0.780 -4.697 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.720 1.652 -4.130 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.968 1.663 -4.123 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.881 2.491 -6.261 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.897 1.059 -6.489 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.962 0.920 -7.823 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.912 -0.353 -6.619 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.838 0.509 -5.665 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.330 3.005 -7.677 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.622 4.175 -7.387 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.483 2.029 -5.304 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.393 3.626 -6.054 1.00 0.00 H new ATOM 310 N ARG A 21 -3.422 -0.311 -4.303 1.00 0.00 N ATOM 311 CA ARG A 21 -2.118 -0.856 -4.620 1.00 0.00 C ATOM 312 C ARG A 21 -1.135 -0.525 -3.510 1.00 0.00 C ATOM 313 O ARG A 21 -1.484 0.150 -2.540 1.00 0.00 O ATOM 314 CB ARG A 21 -1.604 -0.336 -5.966 1.00 0.00 C ATOM 315 CG ARG A 21 -1.285 1.147 -5.983 1.00 0.00 C ATOM 316 CD ARG A 21 -0.464 1.505 -7.206 1.00 0.00 C ATOM 317 NE ARG A 21 0.019 2.883 -7.175 1.00 0.00 N ATOM 318 CZ ARG A 21 0.969 3.348 -7.981 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.542 2.539 -8.865 1.00 0.00 N ATOM 320 NH2 ARG A 21 1.346 4.619 -7.902 1.00 0.00 N ATOM 0 H ARG A 21 -3.400 0.597 -3.839 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.213 -1.939 -4.702 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.707 -0.892 -6.238 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.352 -0.543 -6.732 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.210 1.723 -5.979 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.738 1.417 -5.080 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.387 0.827 -7.279 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.068 1.356 -8.101 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.395 3.524 -6.498 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.253 1.563 -8.925 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.271 2.894 -9.484 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.907 5.240 -7.222 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.075 4.974 -8.521 1.00 0.00 H new ATOM 334 N ALA A 22 0.087 -0.993 -3.662 1.00 0.00 N ATOM 335 CA ALA A 22 1.135 -0.748 -2.693 1.00 0.00 C ATOM 336 C ALA A 22 2.445 -0.518 -3.416 1.00 0.00 C ATOM 337 O ALA A 22 2.663 -1.068 -4.494 1.00 0.00 O ATOM 338 CB ALA A 22 1.254 -1.910 -1.725 1.00 0.00 C ATOM 0 H ALA A 22 0.381 -1.554 -4.461 1.00 0.00 H new ATOM 0 HA ALA A 22 0.885 0.142 -2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.047 -1.705 -1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.310 -2.041 -1.196 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.491 -2.820 -2.276 1.00 0.00 H new ATOM 344 N PHE A 23 3.300 0.294 -2.830 1.00 0.00 N ATOM 345 CA PHE A 23 4.593 0.602 -3.419 1.00 0.00 C ATOM 346 C PHE A 23 5.501 1.213 -2.372 1.00 0.00 C ATOM 347 O PHE A 23 5.031 1.719 -1.352 1.00 0.00 O ATOM 348 CB PHE A 23 4.445 1.561 -4.616 1.00 0.00 C ATOM 349 CG PHE A 23 3.889 2.925 -4.276 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.662 3.871 -3.614 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.595 3.264 -4.635 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.155 5.119 -3.314 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.083 4.514 -4.339 1.00 0.00 C ATOM 354 CZ PHE A 23 2.864 5.441 -3.677 1.00 0.00 C ATOM 0 H PHE A 23 3.123 0.758 -1.939 1.00 0.00 H new ATOM 0 HA PHE A 23 5.033 -0.326 -3.783 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.422 1.689 -5.083 1.00 0.00 H new ATOM 0 HB3 PHE A 23 3.796 1.095 -5.358 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.675 3.626 -3.330 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.979 2.544 -5.152 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.768 5.842 -2.796 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.072 4.765 -4.625 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.464 6.417 -3.444 1.00 0.00 H new ATOM 364 N CYS A 24 6.791 1.192 -2.621 1.00 0.00 N ATOM 365 CA CYS A 24 7.721 1.780 -1.688 1.00 0.00 C ATOM 366 C CYS A 24 8.100 3.169 -2.152 1.00 0.00 C ATOM 367 O CYS A 24 8.654 3.351 -3.238 1.00 0.00 O ATOM 368 CB CYS A 24 8.979 0.935 -1.526 1.00 0.00 C ATOM 369 SG CYS A 24 10.329 1.826 -0.686 1.00 0.00 S ATOM 0 H CYS A 24 7.215 0.779 -3.452 1.00 0.00 H new ATOM 0 HA CYS A 24 7.227 1.830 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.736 0.036 -0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.321 0.610 -2.509 1.00 0.00 H new ATOM 374 N ASP A 25 7.821 4.143 -1.317 1.00 0.00 N ATOM 375 CA ASP A 25 8.147 5.518 -1.623 1.00 0.00 C ATOM 376 C ASP A 25 9.443 5.867 -0.919 1.00 0.00 C ATOM 377 O ASP A 25 9.546 5.718 0.300 1.00 0.00 O ATOM 378 CB ASP A 25 7.010 6.437 -1.185 1.00 0.00 C ATOM 379 CG ASP A 25 7.276 7.886 -1.513 1.00 0.00 C ATOM 380 OD1 ASP A 25 7.478 8.205 -2.702 1.00 0.00 O ATOM 381 OD2 ASP A 25 7.271 8.716 -0.587 1.00 0.00 O ATOM 0 H ASP A 25 7.366 4.008 -0.414 1.00 0.00 H new ATOM 0 HA ASP A 25 8.276 5.650 -2.697 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.086 6.122 -1.670 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.857 6.334 -0.111 1.00 0.00 H new ATOM 386 N ARG A 26 10.442 6.275 -1.700 1.00 0.00 N ATOM 387 CA ARG A 26 11.765 6.593 -1.179 1.00 0.00 C ATOM 388 C ARG A 26 12.399 5.328 -0.591 1.00 0.00 C ATOM 389 O ARG A 26 13.053 4.568 -1.304 1.00 0.00 O ATOM 390 CB ARG A 26 11.691 7.715 -0.144 1.00 0.00 C ATOM 391 CG ARG A 26 11.352 9.066 -0.745 1.00 0.00 C ATOM 392 CD ARG A 26 10.837 10.029 0.310 1.00 0.00 C ATOM 393 NE ARG A 26 9.444 9.756 0.657 1.00 0.00 N ATOM 394 CZ ARG A 26 8.809 10.282 1.701 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.457 11.047 2.572 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.522 10.022 1.874 1.00 0.00 N ATOM 0 H ARG A 26 10.355 6.393 -2.709 1.00 0.00 H new ATOM 0 HA ARG A 26 12.394 6.952 -1.994 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.941 7.460 0.605 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.647 7.785 0.374 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.238 9.486 -1.222 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.600 8.941 -1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.456 9.954 1.204 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.927 11.052 -0.056 1.00 0.00 H new ATOM 0 HE ARG A 26 8.922 9.117 0.057 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.451 11.236 2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.961 11.445 3.369 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.029 9.424 1.211 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.024 10.419 2.671 1.00 0.00 H new ATOM 410 N SER A 27 12.159 5.088 0.688 1.00 0.00 N ATOM 411 CA SER A 27 12.659 3.901 1.371 1.00 0.00 C ATOM 412 C SER A 27 11.676 3.512 2.464 1.00 0.00 C ATOM 413 O SER A 27 12.047 2.956 3.500 1.00 0.00 O ATOM 414 CB SER A 27 14.046 4.159 1.967 1.00 0.00 C ATOM 415 OG SER A 27 14.985 4.487 0.953 1.00 0.00 O ATOM 0 H SER A 27 11.612 5.709 1.284 1.00 0.00 H new ATOM 0 HA SER A 27 12.753 3.086 0.654 1.00 0.00 H new ATOM 0 HB2 SER A 27 13.989 4.972 2.691 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.383 3.274 2.507 1.00 0.00 H new ATOM 0 HG SER A 27 15.862 4.649 1.359 1.00 0.00 H new ATOM 421 N GLN A 28 10.411 3.821 2.218 1.00 0.00 N ATOM 422 CA GLN A 28 9.344 3.531 3.158 1.00 0.00 C ATOM 423 C GLN A 28 8.131 2.985 2.421 1.00 0.00 C ATOM 424 O GLN A 28 7.766 3.479 1.355 1.00 0.00 O ATOM 425 CB GLN A 28 8.950 4.799 3.920 1.00 0.00 C ATOM 426 CG GLN A 28 10.093 5.433 4.693 1.00 0.00 C ATOM 427 CD GLN A 28 9.746 6.806 5.225 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.818 6.965 6.017 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.487 7.810 4.786 1.00 0.00 N ATOM 0 H GLN A 28 10.098 4.279 1.362 1.00 0.00 H new ATOM 0 HA GLN A 28 9.701 2.784 3.867 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.554 5.528 3.213 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.144 4.559 4.614 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.368 4.784 5.525 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.967 5.509 4.045 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.247 7.634 4.129 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.298 8.760 5.104 1.00 0.00 H new ATOM 438 N CYS A 29 7.509 1.971 2.995 1.00 0.00 N ATOM 439 CA CYS A 29 6.329 1.363 2.399 1.00 0.00 C ATOM 440 C CYS A 29 5.162 2.347 2.406 1.00 0.00 C ATOM 441 O CYS A 29 4.875 2.976 3.427 1.00 0.00 O ATOM 442 CB CYS A 29 5.952 0.090 3.162 1.00 0.00 C ATOM 443 SG CYS A 29 4.456 -0.746 2.542 1.00 0.00 S ATOM 0 H CYS A 29 7.801 1.549 3.876 1.00 0.00 H new ATOM 0 HA CYS A 29 6.555 1.101 1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.788 -0.607 3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.804 0.341 4.212 1.00 0.00 H new ATOM 448 N LYS A 30 4.490 2.474 1.272 1.00 0.00 N ATOM 449 CA LYS A 30 3.353 3.370 1.157 1.00 0.00 C ATOM 450 C LYS A 30 2.143 2.592 0.657 1.00 0.00 C ATOM 451 O LYS A 30 2.221 1.868 -0.338 1.00 0.00 O ATOM 452 CB LYS A 30 3.674 4.535 0.215 1.00 0.00 C ATOM 453 CG LYS A 30 2.581 5.593 0.160 1.00 0.00 C ATOM 454 CD LYS A 30 2.317 6.213 1.526 1.00 0.00 C ATOM 455 CE LYS A 30 3.554 6.891 2.096 1.00 0.00 C ATOM 456 NZ LYS A 30 3.282 7.512 3.421 1.00 0.00 N ATOM 0 H LYS A 30 4.714 1.966 0.417 1.00 0.00 H new ATOM 0 HA LYS A 30 3.128 3.788 2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.605 5.003 0.534 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.841 4.144 -0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.868 6.375 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.662 5.145 -0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.511 6.942 1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.978 5.440 2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.356 6.160 2.195 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.903 7.655 1.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.148 7.964 3.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.534 8.228 3.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.973 6.779 4.091 1.00 0.00 H new ATOM 470 N CYS A 31 1.038 2.725 1.366 1.00 0.00 N ATOM 471 CA CYS A 31 -0.178 2.017 1.021 1.00 0.00 C ATOM 472 C CYS A 31 -1.190 2.922 0.338 1.00 0.00 C ATOM 473 O CYS A 31 -1.429 4.050 0.772 1.00 0.00 O ATOM 474 CB CYS A 31 -0.798 1.418 2.276 1.00 0.00 C ATOM 475 SG CYS A 31 0.286 0.253 3.160 1.00 0.00 S ATOM 0 H CYS A 31 0.959 3.321 2.190 1.00 0.00 H new ATOM 0 HA CYS A 31 0.089 1.227 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.073 2.226 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.719 0.904 2.003 1.00 0.00 H new ATOM 480 N VAL A 32 -1.803 2.410 -0.714 1.00 0.00 N ATOM 481 CA VAL A 32 -2.815 3.144 -1.444 1.00 0.00 C ATOM 482 C VAL A 32 -4.177 2.587 -1.080 1.00 0.00 C ATOM 483 O VAL A 32 -4.416 1.382 -1.206 1.00 0.00 O ATOM 484 CB VAL A 32 -2.588 3.042 -2.959 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.518 3.978 -3.717 1.00 0.00 C ATOM 486 CG2 VAL A 32 -1.135 3.335 -3.275 1.00 0.00 C ATOM 0 H VAL A 32 -1.613 1.478 -1.083 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.757 4.198 -1.172 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.820 2.028 -3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.335 3.885 -4.787 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.554 3.715 -3.502 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.333 5.006 -3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.975 3.262 -4.351 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.885 4.341 -2.938 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.499 2.613 -2.764 1.00 0.00 H new ATOM 496 N PHE A 33 -5.051 3.445 -0.594 1.00 0.00 N ATOM 497 CA PHE A 33 -6.370 3.017 -0.169 1.00 0.00 C ATOM 498 C PHE A 33 -7.354 4.172 -0.194 1.00 0.00 C ATOM 499 O PHE A 33 -6.983 5.331 0.012 1.00 0.00 O ATOM 500 CB PHE A 33 -6.289 2.425 1.244 1.00 0.00 C ATOM 501 CG PHE A 33 -5.749 3.384 2.272 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.381 3.526 2.454 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.607 4.151 3.046 1.00 0.00 C ATOM 504 CE1 PHE A 33 -3.881 4.412 3.389 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.111 5.038 3.982 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.747 5.168 4.154 1.00 0.00 C ATOM 0 H PHE A 33 -4.873 4.443 -0.483 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.726 2.256 -0.863 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.284 2.100 1.550 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.657 1.537 1.221 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.699 2.937 1.858 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.675 4.054 2.916 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.814 4.513 3.521 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.790 5.629 4.579 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.358 5.860 4.886 1.00 0.00 H new ATOM 516 N VAL A 34 -8.607 3.842 -0.437 1.00 0.00 N ATOM 517 CA VAL A 34 -9.664 4.833 -0.479 1.00 0.00 C ATOM 518 C VAL A 34 -10.420 4.867 0.837 1.00 0.00 C ATOM 519 O VAL A 34 -10.229 4.009 1.696 1.00 0.00 O ATOM 520 CB VAL A 34 -10.662 4.560 -1.620 1.00 0.00 C ATOM 521 CG1 VAL A 34 -10.011 4.827 -2.960 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.182 3.134 -1.554 1.00 0.00 C ATOM 0 H VAL A 34 -8.920 2.887 -0.610 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.185 5.796 -0.657 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.510 5.234 -1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.727 4.630 -3.758 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.691 5.868 -3.008 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.146 4.175 -3.080 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.885 2.965 -2.370 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.348 2.438 -1.644 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.687 2.974 -0.601 1.00 0.00 H new ATOM 532 N ARG A 35 -11.281 5.857 0.980 1.00 0.00 N ATOM 533 CA ARG A 35 -12.089 6.008 2.183 1.00 0.00 C ATOM 534 C ARG A 35 -13.565 5.984 1.815 1.00 0.00 C ATOM 535 O ARG A 35 -14.396 5.449 2.550 1.00 0.00 O ATOM 536 CB ARG A 35 -11.766 7.310 2.922 1.00 0.00 C ATOM 537 CG ARG A 35 -10.343 7.396 3.452 1.00 0.00 C ATOM 538 CD ARG A 35 -9.456 8.227 2.540 1.00 0.00 C ATOM 539 NE ARG A 35 -9.933 9.606 2.419 1.00 0.00 N ATOM 540 CZ ARG A 35 -9.331 10.540 1.684 1.00 0.00 C ATOM 541 NH1 ARG A 35 -8.206 10.256 1.036 1.00 0.00 N ATOM 542 NH2 ARG A 35 -9.846 11.762 1.602 1.00 0.00 N ATOM 0 H ARG A 35 -11.442 6.575 0.274 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.856 5.177 2.849 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.941 8.149 2.248 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.459 7.421 3.756 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.352 7.834 4.450 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.929 6.392 3.548 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.437 8.228 2.928 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.420 7.768 1.552 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.777 9.867 2.928 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.802 9.322 1.101 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.747 10.972 0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.705 11.988 2.103 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.382 12.474 1.038 1.00 0.00 H new ATOM 556 N GLY A 36 -13.882 6.570 0.671 1.00 0.00 N ATOM 557 CA GLY A 36 -15.248 6.616 0.206 1.00 0.00 C ATOM 558 C GLY A 36 -15.345 7.310 -1.131 1.00 0.00 C ATOM 559 O GLY A 36 -16.440 7.329 -1.728 1.00 0.00 O ATOM 560 OXT GLY A 36 -14.315 7.847 -1.592 1.00 0.00 O ATOM 0 H GLY A 36 -13.207 7.019 0.051 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.641 5.603 0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.866 7.139 0.936 1.00 0.00 H new TER 564 GLY A 36