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+ 138:sc= 0.0103 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.43 K(o=0.43,f=-8.2!) USER MOD Single : A 5 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.25) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 82:sc= 1.22 USER MOD Single : A 12 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.15) USER MOD Single : A 14 GLN : amide:sc=-0.00414 K(o=-0.0041,f=-0.76) USER MOD Single : A 15 HIS : no HD1:sc= -0.68 X(o=-0.68,f=-0.25) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0338 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0273 USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.060 -0.088 4.084 1.00 0.00 N ATOM 2 CA ALA A 1 15.706 -1.082 3.046 1.00 0.00 C ATOM 3 C ALA A 1 14.208 -1.342 3.044 1.00 0.00 C ATOM 4 O ALA A 1 13.584 -1.431 4.100 1.00 0.00 O ATOM 5 CB ALA A 1 16.464 -2.381 3.269 1.00 0.00 C ATOM 0 H1 ALA A 1 16.928 -0.389 4.572 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.217 0.838 3.638 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.284 -0.014 4.772 1.00 0.00 H new ATOM 0 HA ALA A 1 15.990 -0.676 2.075 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.190 -3.099 2.496 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.536 -2.189 3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.210 -2.787 4.248 1.00 0.00 H new ATOM 13 N CYS A 2 13.635 -1.460 1.857 1.00 0.00 N ATOM 14 CA CYS A 2 12.210 -1.711 1.717 1.00 0.00 C ATOM 15 C CYS A 2 11.976 -2.766 0.644 1.00 0.00 C ATOM 16 O CYS A 2 12.625 -2.750 -0.405 1.00 0.00 O ATOM 17 CB CYS A 2 11.479 -0.418 1.360 1.00 0.00 C ATOM 18 SG CYS A 2 11.928 0.263 -0.266 1.00 0.00 S ATOM 0 H CYS A 2 14.138 -1.386 0.973 1.00 0.00 H new ATOM 0 HA CYS A 2 11.818 -2.079 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.405 -0.603 1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.689 0.329 2.126 1.00 0.00 H new ATOM 23 N ASN A 3 11.068 -3.690 0.907 1.00 0.00 N ATOM 24 CA ASN A 3 10.767 -4.753 -0.040 1.00 0.00 C ATOM 25 C ASN A 3 9.409 -4.512 -0.691 1.00 0.00 C ATOM 26 O ASN A 3 8.429 -4.227 -0.004 1.00 0.00 O ATOM 27 CB ASN A 3 10.801 -6.110 0.669 1.00 0.00 C ATOM 28 CG ASN A 3 10.626 -7.283 -0.278 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.573 -7.459 -0.886 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.658 -8.101 -0.398 1.00 0.00 N ATOM 0 H ASN A 3 10.525 -3.727 1.770 1.00 0.00 H new ATOM 0 HA ASN A 3 11.523 -4.756 -0.825 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.750 -6.214 1.195 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.014 -6.139 1.423 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.597 -8.913 -1.013 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.515 -7.920 0.124 1.00 0.00 H new ATOM 37 N PHE A 4 9.360 -4.610 -2.015 1.00 0.00 N ATOM 38 CA PHE A 4 8.122 -4.386 -2.758 1.00 0.00 C ATOM 39 C PHE A 4 7.035 -5.382 -2.361 1.00 0.00 C ATOM 40 O PHE A 4 5.923 -4.988 -2.009 1.00 0.00 O ATOM 41 CB PHE A 4 8.374 -4.467 -4.267 1.00 0.00 C ATOM 42 CG PHE A 4 7.118 -4.358 -5.089 1.00 0.00 C ATOM 43 CD1 PHE A 4 6.258 -3.282 -4.930 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.791 -5.340 -6.010 1.00 0.00 C ATOM 45 CE1 PHE A 4 5.098 -3.190 -5.674 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.633 -5.252 -6.757 1.00 0.00 C ATOM 47 CZ PHE A 4 4.785 -4.175 -6.588 1.00 0.00 C ATOM 0 H PHE A 4 10.164 -4.843 -2.598 1.00 0.00 H new ATOM 0 HA PHE A 4 7.772 -3.385 -2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.059 -3.670 -4.557 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.868 -5.411 -4.495 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.498 -2.507 -4.217 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.450 -6.185 -6.145 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.436 -2.347 -5.540 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.391 -6.024 -7.472 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.878 -4.104 -7.170 1.00 0.00 H new ATOM 57 N GLN A 5 7.362 -6.666 -2.416 1.00 0.00 N ATOM 58 CA GLN A 5 6.406 -7.711 -2.061 1.00 0.00 C ATOM 59 C GLN A 5 5.978 -7.580 -0.607 1.00 0.00 C ATOM 60 O GLN A 5 4.800 -7.736 -0.280 1.00 0.00 O ATOM 61 CB GLN A 5 6.992 -9.098 -2.316 1.00 0.00 C ATOM 62 CG GLN A 5 7.173 -9.410 -3.789 1.00 0.00 C ATOM 63 CD GLN A 5 5.873 -9.336 -4.568 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.915 -10.051 -4.274 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.836 -8.477 -5.573 1.00 0.00 N ATOM 0 H GLN A 5 8.279 -7.010 -2.702 1.00 0.00 H new ATOM 0 HA GLN A 5 5.527 -7.587 -2.694 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.956 -9.176 -1.814 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.339 -9.848 -1.870 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.890 -8.710 -4.219 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.599 -10.408 -3.895 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.652 -7.903 -5.783 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.991 -8.389 -6.138 1.00 0.00 H new ATOM 74 N SER A 6 6.939 -7.282 0.258 1.00 0.00 N ATOM 75 CA SER A 6 6.665 -7.115 1.677 1.00 0.00 C ATOM 76 C SER A 6 5.714 -5.939 1.884 1.00 0.00 C ATOM 77 O SER A 6 4.764 -6.022 2.668 1.00 0.00 O ATOM 78 CB SER A 6 7.971 -6.894 2.445 1.00 0.00 C ATOM 79 OG SER A 6 7.749 -6.827 3.842 1.00 0.00 O ATOM 0 H SER A 6 7.917 -7.151 -0.000 1.00 0.00 H new ATOM 0 HA SER A 6 6.192 -8.020 2.059 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.665 -7.705 2.225 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.441 -5.971 2.106 1.00 0.00 H new ATOM 0 HG SER A 6 8.603 -6.687 4.303 1.00 0.00 H new ATOM 85 N CYS A 7 5.967 -4.851 1.164 1.00 0.00 N ATOM 86 CA CYS A 7 5.133 -3.662 1.248 1.00 0.00 C ATOM 87 C CYS A 7 3.720 -3.976 0.767 1.00 0.00 C ATOM 88 O CYS A 7 2.739 -3.656 1.442 1.00 0.00 O ATOM 89 CB CYS A 7 5.746 -2.529 0.417 1.00 0.00 C ATOM 90 SG CYS A 7 4.887 -0.930 0.571 1.00 0.00 S ATOM 0 H CYS A 7 6.748 -4.770 0.513 1.00 0.00 H new ATOM 0 HA CYS A 7 5.080 -3.339 2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.786 -2.399 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.750 -2.826 -0.632 1.00 0.00 H new ATOM 95 N TRP A 8 3.626 -4.630 -0.392 1.00 0.00 N ATOM 96 CA TRP A 8 2.342 -5.012 -0.961 1.00 0.00 C ATOM 97 C TRP A 8 1.555 -5.861 0.030 1.00 0.00 C ATOM 98 O TRP A 8 0.385 -5.594 0.294 1.00 0.00 O ATOM 99 CB TRP A 8 2.557 -5.798 -2.259 1.00 0.00 C ATOM 100 CG TRP A 8 1.280 -6.173 -2.951 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.560 -7.323 -2.787 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.584 -5.404 -3.936 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.551 -7.303 -3.591 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.557 -6.136 -4.311 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.813 -4.164 -4.530 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.468 -5.666 -5.256 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.089 -3.696 -5.468 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.217 -4.446 -5.823 1.00 0.00 C ATOM 0 H TRP A 8 4.431 -4.905 -0.954 1.00 0.00 H new ATOM 0 HA TRP A 8 1.775 -4.107 -1.179 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.167 -5.203 -2.938 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.120 -6.704 -2.036 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.827 -8.130 -2.121 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.258 -8.037 -3.645 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.680 -3.579 -4.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.339 -6.243 -5.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.079 -2.737 -5.934 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.903 -4.054 -6.559 1.00 0.00 H new ATOM 119 N ALA A 9 2.214 -6.877 0.577 1.00 0.00 N ATOM 120 CA ALA A 9 1.590 -7.774 1.541 1.00 0.00 C ATOM 121 C ALA A 9 1.106 -7.017 2.773 1.00 0.00 C ATOM 122 O ALA A 9 -0.011 -7.232 3.242 1.00 0.00 O ATOM 123 CB ALA A 9 2.563 -8.871 1.943 1.00 0.00 C ATOM 0 H ALA A 9 3.187 -7.100 0.367 1.00 0.00 H new ATOM 0 HA ALA A 9 0.720 -8.227 1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.085 -9.535 2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.853 -9.442 1.061 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.449 -8.424 2.393 1.00 0.00 H new ATOM 129 N THR A 10 1.948 -6.128 3.286 1.00 0.00 N ATOM 130 CA THR A 10 1.608 -5.337 4.460 1.00 0.00 C ATOM 131 C THR A 10 0.376 -4.466 4.199 1.00 0.00 C ATOM 132 O THR A 10 -0.579 -4.470 4.980 1.00 0.00 O ATOM 133 CB THR A 10 2.802 -4.455 4.879 1.00 0.00 C ATOM 134 OG1 THR A 10 3.952 -5.281 5.130 1.00 0.00 O ATOM 135 CG2 THR A 10 2.479 -3.644 6.124 1.00 0.00 C ATOM 0 H THR A 10 2.875 -5.937 2.905 1.00 0.00 H new ATOM 0 HA THR A 10 1.374 -6.025 5.272 1.00 0.00 H new ATOM 0 HB THR A 10 3.013 -3.763 4.064 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.392 -5.496 4.281 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.340 -3.033 6.394 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.624 -2.998 5.926 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.241 -4.319 6.946 1.00 0.00 H new ATOM 143 N CYS A 11 0.398 -3.734 3.092 1.00 0.00 N ATOM 144 CA CYS A 11 -0.714 -2.865 2.718 1.00 0.00 C ATOM 145 C CYS A 11 -1.976 -3.672 2.417 1.00 0.00 C ATOM 146 O CYS A 11 -3.081 -3.257 2.770 1.00 0.00 O ATOM 147 CB CYS A 11 -0.329 -2.021 1.506 1.00 0.00 C ATOM 148 SG CYS A 11 1.091 -0.918 1.786 1.00 0.00 S ATOM 0 H CYS A 11 1.177 -3.724 2.434 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.930 -2.210 3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.100 -2.685 0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.188 -1.420 1.208 1.00 0.00 H new ATOM 153 N GLN A 12 -1.805 -4.814 1.759 1.00 0.00 N ATOM 154 CA GLN A 12 -2.921 -5.681 1.393 1.00 0.00 C ATOM 155 C GLN A 12 -3.584 -6.261 2.641 1.00 0.00 C ATOM 156 O GLN A 12 -4.804 -6.387 2.707 1.00 0.00 O ATOM 157 CB GLN A 12 -2.424 -6.802 0.470 1.00 0.00 C ATOM 158 CG GLN A 12 -3.510 -7.462 -0.373 1.00 0.00 C ATOM 159 CD GLN A 12 -4.270 -8.546 0.366 1.00 0.00 C ATOM 160 OE1 GLN A 12 -3.682 -9.511 0.851 1.00 0.00 O ATOM 161 NE2 GLN A 12 -5.580 -8.397 0.446 1.00 0.00 N ATOM 0 H GLN A 12 -0.893 -5.164 1.465 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.668 -5.092 0.861 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.663 -6.395 -0.196 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.940 -7.567 1.078 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.213 -6.700 -0.708 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.056 -7.891 -1.266 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.027 -7.580 0.029 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.145 -9.099 0.925 1.00 0.00 H new ATOM 170 N ALA A 13 -2.774 -6.615 3.626 1.00 0.00 N ATOM 171 CA ALA A 13 -3.286 -7.181 4.866 1.00 0.00 C ATOM 172 C ALA A 13 -4.044 -6.136 5.681 1.00 0.00 C ATOM 173 O ALA A 13 -5.139 -6.400 6.178 1.00 0.00 O ATOM 174 CB ALA A 13 -2.150 -7.772 5.687 1.00 0.00 C ATOM 0 H ALA A 13 -1.759 -6.521 3.592 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.985 -7.976 4.608 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.549 -8.191 6.611 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.658 -8.558 5.114 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.428 -6.991 5.925 1.00 0.00 H new ATOM 180 N GLN A 14 -3.451 -4.957 5.823 1.00 0.00 N ATOM 181 CA GLN A 14 -4.065 -3.877 6.591 1.00 0.00 C ATOM 182 C GLN A 14 -5.301 -3.312 5.897 1.00 0.00 C ATOM 183 O GLN A 14 -6.366 -3.193 6.503 1.00 0.00 O ATOM 184 CB GLN A 14 -3.060 -2.755 6.839 1.00 0.00 C ATOM 185 CG GLN A 14 -2.311 -2.875 8.157 1.00 0.00 C ATOM 186 CD GLN A 14 -1.394 -4.082 8.226 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.846 -5.226 8.277 1.00 0.00 O ATOM 188 NE2 GLN A 14 -0.095 -3.831 8.219 1.00 0.00 N ATOM 0 H GLN A 14 -2.545 -4.723 5.417 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.378 -4.303 7.544 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.338 -2.741 6.023 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.585 -1.800 6.817 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.722 -1.972 8.314 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.033 -2.930 8.972 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.238 -2.868 8.176 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.573 -4.601 8.257 1.00 0.00 H new ATOM 197 N HIS A 15 -5.154 -2.950 4.632 1.00 0.00 N ATOM 198 CA HIS A 15 -6.258 -2.386 3.875 1.00 0.00 C ATOM 199 C HIS A 15 -7.063 -3.489 3.202 1.00 0.00 C ATOM 200 O HIS A 15 -6.516 -4.291 2.450 1.00 0.00 O ATOM 201 CB HIS A 15 -5.737 -1.379 2.842 1.00 0.00 C ATOM 202 CG HIS A 15 -4.950 -0.256 3.449 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.485 0.628 4.361 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.650 0.107 3.297 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.554 1.479 4.745 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.431 1.187 4.117 1.00 0.00 N ATOM 0 H HIS A 15 -4.282 -3.037 4.110 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.919 -1.858 4.563 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.111 -1.902 2.119 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.582 -0.965 2.291 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.924 -0.365 2.652 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.688 2.281 5.455 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.545 1.682 4.223 1.00 0.00 H new ATOM 215 N SER A 16 -8.356 -3.529 3.485 1.00 0.00 N ATOM 216 CA SER A 16 -9.240 -4.543 2.921 1.00 0.00 C ATOM 217 C SER A 16 -9.696 -4.174 1.509 1.00 0.00 C ATOM 218 O SER A 16 -8.880 -4.009 0.601 1.00 0.00 O ATOM 219 CB SER A 16 -10.446 -4.742 3.840 1.00 0.00 C ATOM 220 OG SER A 16 -11.012 -3.495 4.209 1.00 0.00 O ATOM 0 H SER A 16 -8.821 -2.867 4.106 1.00 0.00 H new ATOM 0 HA SER A 16 -8.683 -5.477 2.847 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.196 -5.351 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.141 -5.286 4.734 1.00 0.00 H new ATOM 0 HG SER A 16 -11.783 -3.646 4.795 1.00 0.00 H new ATOM 226 N ILE A 17 -11.008 -4.051 1.336 1.00 0.00 N ATOM 227 CA ILE A 17 -11.605 -3.715 0.044 1.00 0.00 C ATOM 228 C ILE A 17 -11.275 -2.283 -0.378 1.00 0.00 C ATOM 229 O ILE A 17 -11.675 -1.830 -1.453 1.00 0.00 O ATOM 230 CB ILE A 17 -13.137 -3.888 0.074 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.789 -2.821 0.958 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.492 -5.275 0.581 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.301 -2.861 0.948 1.00 0.00 C ATOM 0 H ILE A 17 -11.688 -4.181 2.085 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.177 -4.405 -0.683 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.517 -3.769 -0.941 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.438 -2.947 1.982 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.459 -1.836 0.627 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.576 -5.389 0.599 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -13.059 -6.026 -0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.096 -5.407 1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.690 -2.076 1.597 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.662 -2.704 -0.068 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.642 -3.832 1.308 1.00 0.00 H new ATOM 245 N TYR A 18 -10.545 -1.579 0.469 1.00 0.00 N ATOM 246 CA TYR A 18 -10.162 -0.208 0.186 1.00 0.00 C ATOM 247 C TYR A 18 -8.756 -0.166 -0.389 1.00 0.00 C ATOM 248 O TYR A 18 -8.345 0.833 -0.975 1.00 0.00 O ATOM 249 CB TYR A 18 -10.233 0.650 1.451 1.00 0.00 C ATOM 250 CG TYR A 18 -11.634 0.855 1.990 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.355 -0.193 2.559 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.229 2.108 1.946 1.00 0.00 C ATOM 253 CE1 TYR A 18 -13.627 0.010 3.060 1.00 0.00 C ATOM 254 CE2 TYR A 18 -13.496 2.317 2.449 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.190 1.266 3.004 1.00 0.00 C ATOM 256 OH TYR A 18 -15.454 1.477 3.507 1.00 0.00 O ATOM 0 H TYR A 18 -10.205 -1.936 1.362 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.861 0.197 -0.545 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -9.623 0.185 2.226 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.792 1.624 1.240 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -11.914 -1.177 2.609 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -11.689 2.935 1.509 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.177 -0.812 3.493 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -13.941 3.300 2.408 1.00 0.00 H new ATOM 0 HH TYR A 18 -15.700 2.418 3.389 1.00 0.00 H new ATOM 266 N PHE A 19 -8.033 -1.265 -0.225 1.00 0.00 N ATOM 267 CA PHE A 19 -6.672 -1.382 -0.731 1.00 0.00 C ATOM 268 C PHE A 19 -6.655 -1.307 -2.248 1.00 0.00 C ATOM 269 O PHE A 19 -7.406 -2.017 -2.919 1.00 0.00 O ATOM 270 CB PHE A 19 -6.056 -2.710 -0.279 1.00 0.00 C ATOM 271 CG PHE A 19 -4.707 -3.003 -0.866 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.601 -2.250 -0.516 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.548 -4.047 -1.761 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.359 -2.531 -1.053 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.309 -4.333 -2.301 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.213 -3.574 -1.946 1.00 0.00 C ATOM 0 H PHE A 19 -8.371 -2.097 0.260 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.087 -0.554 -0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.972 -2.705 0.808 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.736 -3.520 -0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.709 -1.434 0.184 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.403 -4.645 -2.040 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.503 -1.935 -0.774 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.199 -5.149 -3.000 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.243 -3.795 -2.366 1.00 0.00 H new ATOM 286 N ARG A 20 -5.792 -0.466 -2.788 1.00 0.00 N ATOM 287 CA ARG A 20 -5.679 -0.335 -4.226 1.00 0.00 C ATOM 288 C ARG A 20 -4.378 -0.972 -4.691 1.00 0.00 C ATOM 289 O ARG A 20 -4.379 -2.046 -5.295 1.00 0.00 O ATOM 290 CB ARG A 20 -5.731 1.132 -4.648 1.00 0.00 C ATOM 291 CG ARG A 20 -5.887 1.306 -6.148 1.00 0.00 C ATOM 292 CD ARG A 20 -7.237 0.791 -6.616 1.00 0.00 C ATOM 293 NE ARG A 20 -8.325 1.691 -6.238 1.00 0.00 N ATOM 294 CZ ARG A 20 -9.612 1.351 -6.245 1.00 0.00 C ATOM 295 NH1 ARG A 20 -9.967 0.084 -6.425 1.00 0.00 N ATOM 296 NH2 ARG A 20 -10.544 2.272 -6.034 1.00 0.00 N ATOM 0 H ARG A 20 -5.163 0.133 -2.254 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.521 -0.847 -4.692 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.562 1.622 -4.141 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.819 1.632 -4.321 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.785 2.360 -6.408 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.090 0.771 -6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.224 0.672 -7.699 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.417 -0.196 -6.189 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.083 2.639 -5.951 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.253 -0.632 -6.558 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.954 -0.173 -6.430 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.274 3.241 -5.866 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.530 2.011 -6.040 1.00 0.00 H new ATOM 310 N ARG A 21 -3.272 -0.314 -4.381 1.00 0.00 N ATOM 311 CA ARG A 21 -1.954 -0.812 -4.731 1.00 0.00 C ATOM 312 C ARG A 21 -0.968 -0.485 -3.619 1.00 0.00 C ATOM 313 O ARG A 21 -1.288 0.271 -2.702 1.00 0.00 O ATOM 314 CB ARG A 21 -1.467 -0.237 -6.067 1.00 0.00 C ATOM 315 CG ARG A 21 -1.329 1.276 -6.085 1.00 0.00 C ATOM 316 CD ARG A 21 -0.541 1.741 -7.299 1.00 0.00 C ATOM 317 NE ARG A 21 -0.357 3.191 -7.319 1.00 0.00 N ATOM 318 CZ ARG A 21 0.428 3.831 -8.187 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.125 3.154 -9.092 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.518 5.152 -8.146 1.00 0.00 N ATOM 0 H ARG A 21 -3.264 0.576 -3.882 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.021 -1.894 -4.848 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.501 -0.681 -6.309 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.161 -0.536 -6.852 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.318 1.734 -6.093 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.830 1.609 -5.175 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.434 1.253 -7.305 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.059 1.430 -8.206 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.859 3.747 -6.627 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.063 2.137 -9.127 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.723 3.651 -9.752 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.012 5.678 -7.451 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.118 5.643 -8.809 1.00 0.00 H new ATOM 334 N ALA A 22 0.220 -1.052 -3.705 1.00 0.00 N ATOM 335 CA ALA A 22 1.260 -0.822 -2.718 1.00 0.00 C ATOM 336 C ALA A 22 2.609 -0.738 -3.403 1.00 0.00 C ATOM 337 O ALA A 22 2.844 -1.420 -4.401 1.00 0.00 O ATOM 338 CB ALA A 22 1.259 -1.923 -1.673 1.00 0.00 C ATOM 0 H ALA A 22 0.492 -1.684 -4.458 1.00 0.00 H new ATOM 0 HA ALA A 22 1.062 0.123 -2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.045 -1.732 -0.943 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.293 -1.945 -1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.438 -2.883 -2.156 1.00 0.00 H new ATOM 344 N PHE A 23 3.482 0.101 -2.877 1.00 0.00 N ATOM 345 CA PHE A 23 4.811 0.283 -3.442 1.00 0.00 C ATOM 346 C PHE A 23 5.709 0.973 -2.433 1.00 0.00 C ATOM 347 O PHE A 23 5.223 1.582 -1.482 1.00 0.00 O ATOM 348 CB PHE A 23 4.743 1.107 -4.742 1.00 0.00 C ATOM 349 CG PHE A 23 4.154 2.490 -4.583 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.860 3.502 -3.942 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.888 2.774 -5.073 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.317 4.763 -3.796 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.341 4.035 -4.930 1.00 0.00 C ATOM 354 CZ PHE A 23 3.055 5.030 -4.291 1.00 0.00 C ATOM 0 H PHE A 23 3.295 0.672 -2.053 1.00 0.00 H new ATOM 0 HA PHE A 23 5.225 -0.697 -3.680 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.749 1.200 -5.150 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.152 0.557 -5.474 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.847 3.299 -3.553 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.323 2.001 -5.572 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.878 5.539 -3.296 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.355 4.243 -5.318 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.627 6.015 -4.178 1.00 0.00 H new ATOM 364 N CYS A 24 7.009 0.905 -2.637 1.00 0.00 N ATOM 365 CA CYS A 24 7.922 1.562 -1.730 1.00 0.00 C ATOM 366 C CYS A 24 8.344 2.902 -2.299 1.00 0.00 C ATOM 367 O CYS A 24 8.853 2.988 -3.418 1.00 0.00 O ATOM 368 CB CYS A 24 9.160 0.712 -1.452 1.00 0.00 C ATOM 369 SG CYS A 24 10.487 1.641 -0.610 1.00 0.00 S ATOM 0 H CYS A 24 7.450 0.409 -3.411 1.00 0.00 H new ATOM 0 HA CYS A 24 7.397 1.708 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.877 -0.143 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.542 0.316 -2.393 1.00 0.00 H new ATOM 374 N ASP A 25 8.144 3.938 -1.510 1.00 0.00 N ATOM 375 CA ASP A 25 8.520 5.284 -1.894 1.00 0.00 C ATOM 376 C ASP A 25 9.737 5.681 -1.080 1.00 0.00 C ATOM 377 O ASP A 25 9.722 5.562 0.148 1.00 0.00 O ATOM 378 CB ASP A 25 7.350 6.242 -1.665 1.00 0.00 C ATOM 379 CG ASP A 25 7.728 7.695 -1.857 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.293 8.040 -2.916 1.00 0.00 O ATOM 381 OD2 ASP A 25 7.451 8.503 -0.949 1.00 0.00 O ATOM 0 H ASP A 25 7.717 3.871 -0.586 1.00 0.00 H new ATOM 0 HA ASP A 25 8.768 5.329 -2.955 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.541 5.989 -2.351 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.966 6.103 -0.654 1.00 0.00 H new ATOM 386 N ARG A 26 10.799 6.092 -1.771 1.00 0.00 N ATOM 387 CA ARG A 26 12.058 6.447 -1.133 1.00 0.00 C ATOM 388 C ARG A 26 12.658 5.201 -0.482 1.00 0.00 C ATOM 389 O ARG A 26 13.346 4.411 -1.130 1.00 0.00 O ATOM 390 CB ARG A 26 11.855 7.552 -0.093 1.00 0.00 C ATOM 391 CG ARG A 26 11.417 8.881 -0.679 1.00 0.00 C ATOM 392 CD ARG A 26 10.729 9.733 0.376 1.00 0.00 C ATOM 393 NE ARG A 26 9.382 9.243 0.665 1.00 0.00 N ATOM 394 CZ ARG A 26 8.744 9.419 1.820 1.00 0.00 C ATOM 395 NH1 ARG A 26 9.347 10.005 2.846 1.00 0.00 N ATOM 396 NH2 ARG A 26 7.498 8.981 1.947 1.00 0.00 N ATOM 0 H ARG A 26 10.807 6.187 -2.787 1.00 0.00 H new ATOM 0 HA ARG A 26 12.744 6.829 -1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.109 7.223 0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.787 7.697 0.453 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.282 9.412 -1.075 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.738 8.710 -1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.322 9.731 1.290 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.676 10.766 0.033 1.00 0.00 H new ATOM 0 HE ARG A 26 8.897 8.730 -0.071 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.311 10.327 2.755 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.847 10.134 3.726 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.039 8.515 1.164 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.999 9.110 2.827 1.00 0.00 H new ATOM 410 N SER A 27 12.354 5.015 0.789 1.00 0.00 N ATOM 411 CA SER A 27 12.809 3.861 1.544 1.00 0.00 C ATOM 412 C SER A 27 11.782 3.553 2.624 1.00 0.00 C ATOM 413 O SER A 27 12.116 3.121 3.728 1.00 0.00 O ATOM 414 CB SER A 27 14.188 4.129 2.155 1.00 0.00 C ATOM 415 OG SER A 27 15.131 4.465 1.148 1.00 0.00 O ATOM 0 H SER A 27 11.782 5.663 1.330 1.00 0.00 H new ATOM 0 HA SER A 27 12.908 3.000 0.883 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.118 4.941 2.879 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.528 3.247 2.697 1.00 0.00 H new ATOM 0 HG SER A 27 16.004 4.634 1.560 1.00 0.00 H new ATOM 421 N GLN A 28 10.520 3.793 2.281 1.00 0.00 N ATOM 422 CA GLN A 28 9.402 3.564 3.185 1.00 0.00 C ATOM 423 C GLN A 28 8.225 2.973 2.416 1.00 0.00 C ATOM 424 O GLN A 28 7.916 3.414 1.306 1.00 0.00 O ATOM 425 CB GLN A 28 8.962 4.876 3.847 1.00 0.00 C ATOM 426 CG GLN A 28 9.998 5.484 4.780 1.00 0.00 C ATOM 427 CD GLN A 28 9.598 6.858 5.295 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.459 7.358 4.846 1.00 0.00 O flip ATOM 429 NE2 GLN A 28 10.313 7.467 6.092 1.00 0.00 N flip ATOM 0 H GLN A 28 10.245 4.152 1.367 1.00 0.00 H new ATOM 0 HA GLN A 28 9.726 2.867 3.958 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.722 5.600 3.068 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.045 4.696 4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.154 4.815 5.627 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.951 5.561 4.256 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.185 7.050 6.417 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.033 8.389 6.427 1.00 0.00 H new ATOM 438 N CYS A 29 7.572 1.988 3.008 1.00 0.00 N ATOM 439 CA CYS A 29 6.424 1.348 2.385 1.00 0.00 C ATOM 440 C CYS A 29 5.269 2.339 2.271 1.00 0.00 C ATOM 441 O CYS A 29 4.934 3.027 3.239 1.00 0.00 O ATOM 442 CB CYS A 29 6.001 0.123 3.203 1.00 0.00 C ATOM 443 SG CYS A 29 4.535 -0.752 2.563 1.00 0.00 S ATOM 0 H CYS A 29 7.818 1.612 3.924 1.00 0.00 H new ATOM 0 HA CYS A 29 6.699 1.020 1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.836 -0.576 3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.801 0.438 4.227 1.00 0.00 H new ATOM 448 N LYS A 30 4.671 2.417 1.091 1.00 0.00 N ATOM 449 CA LYS A 30 3.560 3.322 0.852 1.00 0.00 C ATOM 450 C LYS A 30 2.315 2.534 0.474 1.00 0.00 C ATOM 451 O LYS A 30 2.322 1.761 -0.489 1.00 0.00 O ATOM 452 CB LYS A 30 3.904 4.320 -0.259 1.00 0.00 C ATOM 453 CG LYS A 30 2.784 5.306 -0.566 1.00 0.00 C ATOM 454 CD LYS A 30 2.660 6.378 0.505 1.00 0.00 C ATOM 455 CE LYS A 30 3.894 7.265 0.544 1.00 0.00 C ATOM 456 NZ LYS A 30 3.734 8.403 1.486 1.00 0.00 N ATOM 0 H LYS A 30 4.940 1.860 0.280 1.00 0.00 H new ATOM 0 HA LYS A 30 3.366 3.878 1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.797 4.876 0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.150 3.769 -1.167 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.970 5.777 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.840 4.768 -0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.777 6.988 0.312 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.516 5.908 1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.759 6.670 0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.096 7.648 -0.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.598 8.982 1.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.925 8.986 1.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.567 8.038 2.446 1.00 0.00 H new ATOM 470 N CYS A 31 1.254 2.730 1.232 1.00 0.00 N ATOM 471 CA CYS A 31 0.004 2.042 0.981 1.00 0.00 C ATOM 472 C CYS A 31 -0.987 2.953 0.273 1.00 0.00 C ATOM 473 O CYS A 31 -1.177 4.106 0.661 1.00 0.00 O ATOM 474 CB CYS A 31 -0.603 1.548 2.288 1.00 0.00 C ATOM 475 SG CYS A 31 0.437 0.369 3.209 1.00 0.00 S ATOM 0 H CYS A 31 1.234 3.364 2.031 1.00 0.00 H new ATOM 0 HA CYS A 31 0.217 1.189 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.807 2.408 2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.561 1.076 2.073 1.00 0.00 H new ATOM 480 N VAL A 32 -1.626 2.426 -0.759 1.00 0.00 N ATOM 481 CA VAL A 32 -2.612 3.176 -1.512 1.00 0.00 C ATOM 482 C VAL A 32 -3.985 2.591 -1.236 1.00 0.00 C ATOM 483 O VAL A 32 -4.160 1.369 -1.257 1.00 0.00 O ATOM 484 CB VAL A 32 -2.314 3.140 -3.018 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.246 4.070 -3.778 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.860 3.501 -3.262 1.00 0.00 C ATOM 0 H VAL A 32 -1.476 1.474 -1.094 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.578 4.219 -1.197 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.488 2.130 -3.388 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.015 4.027 -4.842 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.279 3.760 -3.618 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.113 5.091 -3.419 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.653 3.474 -4.332 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.665 4.503 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.217 2.785 -2.750 1.00 0.00 H new ATOM 496 N PHE A 33 -4.940 3.450 -0.936 1.00 0.00 N ATOM 497 CA PHE A 33 -6.279 3.003 -0.603 1.00 0.00 C ATOM 498 C PHE A 33 -7.287 4.119 -0.777 1.00 0.00 C ATOM 499 O PHE A 33 -6.929 5.297 -0.835 1.00 0.00 O ATOM 500 CB PHE A 33 -6.300 2.503 0.846 1.00 0.00 C ATOM 501 CG PHE A 33 -5.858 3.541 1.841 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.511 3.721 2.123 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.785 4.346 2.482 1.00 0.00 C ATOM 504 CE1 PHE A 33 -4.101 4.681 3.027 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.380 5.308 3.387 1.00 0.00 C ATOM 506 CZ PHE A 33 -5.037 5.475 3.659 1.00 0.00 C ATOM 0 H PHE A 33 -4.814 4.462 -0.916 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.553 2.193 -1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.310 2.177 1.096 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.653 1.630 0.931 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.775 3.103 1.630 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.837 4.220 2.272 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -3.050 4.810 3.239 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.113 5.929 3.881 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.719 6.227 4.366 1.00 0.00 H new ATOM 516 N VAL A 34 -8.543 3.735 -0.843 1.00 0.00 N ATOM 517 CA VAL A 34 -9.630 4.688 -0.989 1.00 0.00 C ATOM 518 C VAL A 34 -10.258 4.988 0.358 1.00 0.00 C ATOM 519 O VAL A 34 -10.107 4.225 1.311 1.00 0.00 O ATOM 520 CB VAL A 34 -10.723 4.195 -1.948 1.00 0.00 C ATOM 521 CG1 VAL A 34 -10.250 4.297 -3.382 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.133 2.774 -1.611 1.00 0.00 C ATOM 0 H VAL A 34 -8.842 2.761 -0.798 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.191 5.592 -1.412 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.600 4.832 -1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -11.035 3.944 -4.050 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -10.015 5.336 -3.615 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.358 3.685 -3.515 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.908 2.445 -2.303 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.268 2.116 -1.696 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.518 2.738 -0.592 1.00 0.00 H new ATOM 532 N ARG A 35 -10.954 6.106 0.429 1.00 0.00 N ATOM 533 CA ARG A 35 -11.608 6.524 1.659 1.00 0.00 C ATOM 534 C ARG A 35 -13.020 5.961 1.746 1.00 0.00 C ATOM 535 O ARG A 35 -13.544 5.740 2.840 1.00 0.00 O ATOM 536 CB ARG A 35 -11.630 8.050 1.764 1.00 0.00 C ATOM 537 CG ARG A 35 -10.256 8.652 2.004 1.00 0.00 C ATOM 538 CD ARG A 35 -10.313 10.169 2.125 1.00 0.00 C ATOM 539 NE ARG A 35 -11.257 10.620 3.156 1.00 0.00 N ATOM 540 CZ ARG A 35 -11.131 10.389 4.468 1.00 0.00 C ATOM 541 NH1 ARG A 35 -10.082 9.730 4.951 1.00 0.00 N ATOM 542 NH2 ARG A 35 -12.062 10.840 5.296 1.00 0.00 N ATOM 0 H ARG A 35 -11.083 6.746 -0.354 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.035 6.128 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.046 8.465 0.846 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -12.295 8.343 2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.829 8.231 2.915 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.592 8.378 1.184 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.318 10.548 2.358 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -10.600 10.596 1.164 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.072 11.150 2.848 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.357 9.392 4.318 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.002 9.563 5.954 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.862 11.356 4.931 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.978 10.671 6.298 1.00 0.00 H new ATOM 556 N GLY A 36 -13.630 5.724 0.594 1.00 0.00 N ATOM 557 CA GLY A 36 -14.971 5.183 0.569 1.00 0.00 C ATOM 558 C GLY A 36 -15.344 4.668 -0.801 1.00 0.00 C ATOM 559 O GLY A 36 -14.607 4.956 -1.768 1.00 0.00 O ATOM 560 OXT GLY A 36 -16.374 3.974 -0.919 1.00 0.00 O ATOM 0 H GLY A 36 -13.219 5.897 -0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.050 4.374 1.295 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.679 5.954 0.873 1.00 0.00 H new TER 564 GLY A 36