USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 310 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 34 SER OG : rot 21:sc= 0.771 USER MOD Set 1.2: A 39 ASN : amide:sc= 0.174 X(o=0.94,f=0.89) USER MOD Set 2.1: A 14 TYR OH : rot -114:sc= 1.09 USER MOD Set 2.2: A 16 SER OG : rot 180:sc= 0.933 USER MOD Set 3.1: A 2 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0381) USER MOD Set 3.2: A 27 TYR OH : rot 30:sc= 0 USER MOD Set 4.1: A 1 ASP N :NH3+ -177:sc= 0 (180deg=-0.00502) USER MOD Set 4.2: A 44 THR OG1 : rot -65:sc= 0.00848 USER MOD Single : A 6 SER OG : rot 20:sc= 0.474 USER MOD Single : A 13 ASN : amide:sc= -0.913 X(o=-0.91,f=-0.41) USER MOD Single : A 15 THR OG1 : rot -130:sc= -1.19 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= 0.0888 K(o=0.089,f=-1.5) USER MOD Single : A 37 ASN : amide:sc= -0.221 K(o=-0.22,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.963 10.655 -0.167 1.00 0.00 N ATOM 2 CA ASP A 1 -0.790 9.187 -0.282 1.00 0.00 C ATOM 3 C ASP A 1 0.687 8.822 -0.310 1.00 0.00 C ATOM 4 O ASP A 1 1.489 9.504 -0.947 1.00 0.00 O ATOM 5 CB ASP A 1 -1.483 8.692 -1.555 1.00 0.00 C ATOM 6 CG ASP A 1 -2.993 8.794 -1.482 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.592 8.231 -0.544 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.599 9.419 -2.378 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.976 10.881 -0.098 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.473 10.997 0.685 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.561 11.119 -1.007 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.241 8.707 0.586 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.125 9.272 -2.406 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.202 7.654 -1.735 1.00 0.00 H new ATOM 15 N LYS A 2 1.047 7.756 0.397 1.00 0.00 N ATOM 16 CA LYS A 2 2.432 7.311 0.462 1.00 0.00 C ATOM 17 C LYS A 2 2.622 5.939 -0.167 1.00 0.00 C ATOM 18 O LYS A 2 1.938 4.984 0.199 1.00 0.00 O ATOM 19 CB LYS A 2 2.892 7.239 1.915 1.00 0.00 C ATOM 20 CG LYS A 2 3.256 8.579 2.523 1.00 0.00 C ATOM 21 CD LYS A 2 4.327 9.294 1.712 1.00 0.00 C ATOM 22 CE LYS A 2 5.630 8.508 1.669 1.00 0.00 C ATOM 23 NZ LYS A 2 6.294 8.445 2.998 1.00 0.00 N ATOM 0 H LYS A 2 0.396 7.184 0.934 1.00 0.00 H new ATOM 0 HA LYS A 2 3.024 8.037 -0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.101 6.786 2.512 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.757 6.578 1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.366 9.205 2.582 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.610 8.431 3.543 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.966 9.453 0.696 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.511 10.278 2.143 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.430 7.496 1.317 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.306 8.969 0.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.217 7.974 2.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.433 9.409 3.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.697 7.908 3.659 1.00 0.00 H new ATOM 37 N LEU A 3 3.579 5.836 -1.076 1.00 0.00 N ATOM 38 CA LEU A 3 3.892 4.569 -1.716 1.00 0.00 C ATOM 39 C LEU A 3 4.860 3.787 -0.839 1.00 0.00 C ATOM 40 O LEU A 3 6.079 3.873 -1.008 1.00 0.00 O ATOM 41 CB LEU A 3 4.518 4.775 -3.094 1.00 0.00 C ATOM 42 CG LEU A 3 4.881 3.477 -3.813 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.642 2.827 -4.397 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.924 3.722 -4.886 1.00 0.00 C ATOM 0 H LEU A 3 4.154 6.618 -1.388 1.00 0.00 H new ATOM 0 HA LEU A 3 2.961 4.017 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.824 5.341 -3.716 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.417 5.382 -2.986 1.00 0.00 H new ATOM 0 HG LEU A 3 5.312 2.793 -3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.921 1.904 -4.905 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.937 2.602 -3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.176 3.507 -5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.164 2.781 -5.382 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.534 4.429 -5.618 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.825 4.132 -4.430 1.00 0.00 H new ATOM 56 N ILE A 4 4.325 3.049 0.115 1.00 0.00 N ATOM 57 CA ILE A 4 5.159 2.282 1.026 1.00 0.00 C ATOM 58 C ILE A 4 5.699 1.008 0.380 1.00 0.00 C ATOM 59 O ILE A 4 6.559 0.335 0.953 1.00 0.00 O ATOM 60 CB ILE A 4 4.412 1.917 2.322 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.143 1.122 2.009 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.089 3.179 3.108 1.00 0.00 C ATOM 63 CD1 ILE A 4 2.442 0.598 3.242 1.00 0.00 C ATOM 0 H ILE A 4 3.322 2.963 0.280 1.00 0.00 H new ATOM 0 HA ILE A 4 6.000 2.930 1.274 1.00 0.00 H new ATOM 0 HB ILE A 4 5.055 1.285 2.934 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.454 1.756 1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.399 0.283 1.362 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.561 2.912 4.023 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.014 3.697 3.361 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.460 3.833 2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.551 0.044 2.946 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.114 -0.062 3.790 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.155 1.434 3.880 1.00 0.00 H new ATOM 75 N GLY A 5 5.208 0.670 -0.806 1.00 0.00 N ATOM 76 CA GLY A 5 5.688 -0.523 -1.467 1.00 0.00 C ATOM 77 C GLY A 5 4.772 -1.011 -2.568 1.00 0.00 C ATOM 78 O GLY A 5 4.146 -0.217 -3.272 1.00 0.00 O ATOM 0 H GLY A 5 4.496 1.194 -1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.674 -0.325 -1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.809 -1.315 -0.728 1.00 0.00 H new ATOM 82 N SER A 6 4.703 -2.325 -2.718 1.00 0.00 N ATOM 83 CA SER A 6 3.881 -2.946 -3.739 1.00 0.00 C ATOM 84 C SER A 6 2.753 -3.757 -3.109 1.00 0.00 C ATOM 85 O SER A 6 2.847 -4.186 -1.959 1.00 0.00 O ATOM 86 CB SER A 6 4.745 -3.843 -4.628 1.00 0.00 C ATOM 87 OG SER A 6 4.016 -4.317 -5.745 1.00 0.00 O ATOM 0 H SER A 6 5.215 -2.988 -2.135 1.00 0.00 H new ATOM 0 HA SER A 6 3.435 -2.161 -4.349 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.618 -3.287 -4.970 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.113 -4.688 -4.047 1.00 0.00 H new ATOM 0 HG SER A 6 3.240 -3.739 -5.898 1.00 0.00 H new ATOM 93 N CYS A 7 1.693 -3.963 -3.870 1.00 0.00 N ATOM 94 CA CYS A 7 0.542 -4.720 -3.406 1.00 0.00 C ATOM 95 C CYS A 7 0.286 -5.897 -4.346 1.00 0.00 C ATOM 96 O CYS A 7 -0.855 -6.288 -4.590 1.00 0.00 O ATOM 97 CB CYS A 7 -0.683 -3.802 -3.339 1.00 0.00 C ATOM 98 SG CYS A 7 -2.162 -4.557 -2.587 1.00 0.00 S ATOM 0 H CYS A 7 1.605 -3.612 -4.824 1.00 0.00 H new ATOM 0 HA CYS A 7 0.738 -5.112 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.420 -2.909 -2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.932 -3.477 -4.349 1.00 0.00 H new ATOM 103 N VAL A 8 1.365 -6.458 -4.876 1.00 0.00 N ATOM 104 CA VAL A 8 1.275 -7.586 -5.791 1.00 0.00 C ATOM 105 C VAL A 8 2.298 -8.653 -5.421 1.00 0.00 C ATOM 106 O VAL A 8 3.448 -8.340 -5.114 1.00 0.00 O ATOM 107 CB VAL A 8 1.491 -7.139 -7.256 1.00 0.00 C ATOM 108 CG1 VAL A 8 1.670 -8.332 -8.183 1.00 0.00 C ATOM 109 CG2 VAL A 8 0.324 -6.290 -7.726 1.00 0.00 C ATOM 0 H VAL A 8 2.318 -6.147 -4.686 1.00 0.00 H new ATOM 0 HA VAL A 8 0.272 -8.004 -5.704 1.00 0.00 H new ATOM 0 HB VAL A 8 2.405 -6.545 -7.288 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.819 -7.980 -9.204 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.538 -8.911 -7.868 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.781 -8.961 -8.142 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.490 -5.983 -8.759 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.597 -6.870 -7.664 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.239 -5.406 -7.094 1.00 0.00 H new ATOM 119 N TRP A 9 1.862 -9.906 -5.443 1.00 0.00 N ATOM 120 CA TRP A 9 2.725 -11.032 -5.111 1.00 0.00 C ATOM 121 C TRP A 9 3.925 -11.088 -6.053 1.00 0.00 C ATOM 122 O TRP A 9 3.781 -10.938 -7.269 1.00 0.00 O ATOM 123 CB TRP A 9 1.930 -12.339 -5.198 1.00 0.00 C ATOM 124 CG TRP A 9 2.747 -13.562 -4.907 1.00 0.00 C ATOM 125 CD1 TRP A 9 2.977 -14.609 -5.752 1.00 0.00 C ATOM 126 CD2 TRP A 9 3.432 -13.873 -3.688 1.00 0.00 C ATOM 127 NE1 TRP A 9 3.768 -15.546 -5.138 1.00 0.00 N ATOM 128 CE2 TRP A 9 4.060 -15.119 -3.870 1.00 0.00 C ATOM 129 CE3 TRP A 9 3.579 -13.218 -2.462 1.00 0.00 C ATOM 130 CZ2 TRP A 9 4.821 -15.722 -2.871 1.00 0.00 C ATOM 131 CZ3 TRP A 9 4.334 -13.817 -1.472 1.00 0.00 C ATOM 132 CH2 TRP A 9 4.947 -15.059 -1.682 1.00 0.00 C ATOM 0 H TRP A 9 0.908 -10.169 -5.689 1.00 0.00 H new ATOM 0 HA TRP A 9 3.092 -10.900 -4.093 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.097 -12.294 -4.497 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.502 -12.428 -6.197 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.592 -14.688 -6.758 1.00 0.00 H new ATOM 0 HE1 TRP A 9 4.087 -16.419 -5.558 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.110 -12.260 -2.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 5.295 -16.679 -3.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.454 -13.320 -0.521 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.531 -15.502 -0.889 1.00 0.00 H new ATOM 143 N GLY A 10 5.104 -11.297 -5.486 1.00 0.00 N ATOM 144 CA GLY A 10 6.309 -11.364 -6.285 1.00 0.00 C ATOM 145 C GLY A 10 6.781 -9.992 -6.708 1.00 0.00 C ATOM 146 O GLY A 10 7.081 -9.761 -7.882 1.00 0.00 O ATOM 0 H GLY A 10 5.247 -11.422 -4.484 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.095 -11.859 -5.715 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.125 -11.973 -7.170 1.00 0.00 H new ATOM 150 N ALA A 11 6.840 -9.079 -5.752 1.00 0.00 N ATOM 151 CA ALA A 11 7.271 -7.715 -6.013 1.00 0.00 C ATOM 152 C ALA A 11 8.040 -7.163 -4.821 1.00 0.00 C ATOM 153 O ALA A 11 7.883 -7.643 -3.699 1.00 0.00 O ATOM 154 CB ALA A 11 6.076 -6.831 -6.325 1.00 0.00 C ATOM 0 H ALA A 11 6.592 -9.261 -4.779 1.00 0.00 H new ATOM 0 HA ALA A 11 7.932 -7.723 -6.879 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.416 -5.814 -6.518 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.560 -7.214 -7.205 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.393 -6.830 -5.476 1.00 0.00 H new ATOM 160 N VAL A 12 8.870 -6.162 -5.072 1.00 0.00 N ATOM 161 CA VAL A 12 9.666 -5.543 -4.020 1.00 0.00 C ATOM 162 C VAL A 12 8.774 -4.727 -3.086 1.00 0.00 C ATOM 163 O VAL A 12 7.888 -4.001 -3.543 1.00 0.00 O ATOM 164 CB VAL A 12 10.766 -4.633 -4.610 1.00 0.00 C ATOM 165 CG1 VAL A 12 11.678 -4.097 -3.517 1.00 0.00 C ATOM 166 CG2 VAL A 12 11.573 -5.384 -5.656 1.00 0.00 C ATOM 0 H VAL A 12 9.011 -5.759 -5.998 1.00 0.00 H new ATOM 0 HA VAL A 12 10.145 -6.343 -3.456 1.00 0.00 H new ATOM 0 HB VAL A 12 10.280 -3.783 -5.089 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.443 -3.460 -3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.091 -3.517 -2.805 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.155 -4.930 -3.000 1.00 0.00 H new ATOM 0 HG21 VAL A 12 12.343 -4.728 -6.061 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.042 -6.255 -5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.913 -5.709 -6.460 1.00 0.00 H new ATOM 176 N ASN A 13 9.014 -4.861 -1.782 1.00 0.00 N ATOM 177 CA ASN A 13 8.244 -4.151 -0.758 1.00 0.00 C ATOM 178 C ASN A 13 6.777 -4.565 -0.801 1.00 0.00 C ATOM 179 O ASN A 13 5.883 -3.740 -0.605 1.00 0.00 O ATOM 180 CB ASN A 13 8.352 -2.629 -0.930 1.00 0.00 C ATOM 181 CG ASN A 13 9.774 -2.121 -0.898 1.00 0.00 C ATOM 182 OD1 ASN A 13 10.508 -2.328 0.070 1.00 0.00 O ATOM 183 ND2 ASN A 13 10.167 -1.433 -1.952 1.00 0.00 N ATOM 0 H ASN A 13 9.746 -5.463 -1.405 1.00 0.00 H new ATOM 0 HA ASN A 13 8.666 -4.422 0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.894 -2.344 -1.877 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.782 -2.140 -0.140 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.111 -1.049 -1.987 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.527 -1.285 -2.732 1.00 0.00 H new ATOM 190 N TYR A 14 6.539 -5.845 -1.058 1.00 0.00 N ATOM 191 CA TYR A 14 5.184 -6.375 -1.127 1.00 0.00 C ATOM 192 C TYR A 14 4.522 -6.368 0.240 1.00 0.00 C ATOM 193 O TYR A 14 5.141 -6.718 1.247 1.00 0.00 O ATOM 194 CB TYR A 14 5.183 -7.807 -1.677 1.00 0.00 C ATOM 195 CG TYR A 14 3.840 -8.507 -1.555 1.00 0.00 C ATOM 196 CD1 TYR A 14 2.694 -7.964 -2.123 1.00 0.00 C ATOM 197 CD2 TYR A 14 3.720 -9.708 -0.865 1.00 0.00 C ATOM 198 CE1 TYR A 14 1.471 -8.596 -2.008 1.00 0.00 C ATOM 199 CE2 TYR A 14 2.501 -10.345 -0.747 1.00 0.00 C ATOM 200 CZ TYR A 14 1.381 -9.785 -1.320 1.00 0.00 C ATOM 201 OH TYR A 14 0.161 -10.413 -1.203 1.00 0.00 O ATOM 0 H TYR A 14 7.270 -6.537 -1.223 1.00 0.00 H new ATOM 0 HA TYR A 14 4.620 -5.729 -1.800 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.477 -7.784 -2.726 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.936 -8.391 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.761 -7.032 -2.664 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.596 -10.150 -0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.590 -8.160 -2.455 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.426 -11.278 -0.208 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.121 -10.408 -0.264 1.00 0.00 H new ATOM 211 N THR A 15 3.256 -5.996 0.259 1.00 0.00 N ATOM 212 CA THR A 15 2.485 -5.969 1.477 1.00 0.00 C ATOM 213 C THR A 15 1.032 -6.327 1.179 1.00 0.00 C ATOM 214 O THR A 15 0.381 -5.702 0.338 1.00 0.00 O ATOM 215 CB THR A 15 2.566 -4.597 2.186 1.00 0.00 C ATOM 216 OG1 THR A 15 1.685 -4.580 3.311 1.00 0.00 O ATOM 217 CG2 THR A 15 2.216 -3.451 1.245 1.00 0.00 C ATOM 0 H THR A 15 2.738 -5.705 -0.570 1.00 0.00 H new ATOM 0 HA THR A 15 2.911 -6.708 2.155 1.00 0.00 H new ATOM 0 HB THR A 15 3.595 -4.456 2.517 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.128 -3.774 3.278 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.285 -2.505 1.782 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.912 -3.444 0.406 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.200 -3.583 0.872 1.00 0.00 H new ATOM 225 N SER A 16 0.534 -7.342 1.865 1.00 0.00 N ATOM 226 CA SER A 16 -0.835 -7.784 1.681 1.00 0.00 C ATOM 227 C SER A 16 -1.772 -6.860 2.445 1.00 0.00 C ATOM 228 O SER A 16 -2.786 -6.397 1.918 1.00 0.00 O ATOM 229 CB SER A 16 -0.991 -9.220 2.174 1.00 0.00 C ATOM 230 OG SER A 16 -0.077 -10.087 1.527 1.00 0.00 O ATOM 0 H SER A 16 1.061 -7.876 2.556 1.00 0.00 H new ATOM 0 HA SER A 16 -1.087 -7.752 0.621 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.830 -9.257 3.251 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.010 -9.561 1.992 1.00 0.00 H new ATOM 0 HG SER A 16 -0.198 -11.000 1.863 1.00 0.00 H new ATOM 236 N ASN A 17 -1.406 -6.578 3.688 1.00 0.00 N ATOM 237 CA ASN A 17 -2.184 -5.694 4.542 1.00 0.00 C ATOM 238 C ASN A 17 -1.754 -4.249 4.331 1.00 0.00 C ATOM 239 O ASN A 17 -1.294 -3.589 5.261 1.00 0.00 O ATOM 240 CB ASN A 17 -2.025 -6.082 6.017 1.00 0.00 C ATOM 241 CG ASN A 17 -2.721 -7.384 6.362 1.00 0.00 C ATOM 242 OD1 ASN A 17 -2.374 -8.445 5.845 1.00 0.00 O ATOM 243 ND2 ASN A 17 -3.713 -7.312 7.236 1.00 0.00 N ATOM 0 H ASN A 17 -0.567 -6.953 4.130 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.235 -5.795 4.272 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.964 -6.169 6.252 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.426 -5.285 6.643 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.220 -8.156 7.503 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.970 -6.413 7.642 1.00 0.00 H new ATOM 250 N CYS A 18 -1.896 -3.781 3.095 1.00 0.00 N ATOM 251 CA CYS A 18 -1.520 -2.421 2.710 1.00 0.00 C ATOM 252 C CYS A 18 -2.047 -1.385 3.706 1.00 0.00 C ATOM 253 O CYS A 18 -1.287 -0.565 4.217 1.00 0.00 O ATOM 254 CB CYS A 18 -2.050 -2.128 1.297 1.00 0.00 C ATOM 255 SG CYS A 18 -1.801 -0.417 0.704 1.00 0.00 S ATOM 0 H CYS A 18 -2.276 -4.335 2.328 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.432 -2.349 2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.567 -2.811 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.117 -2.351 1.274 1.00 0.00 H new ATOM 260 N ARG A 19 -3.342 -1.435 3.989 1.00 0.00 N ATOM 261 CA ARG A 19 -3.958 -0.499 4.924 1.00 0.00 C ATOM 262 C ARG A 19 -3.425 -0.685 6.347 1.00 0.00 C ATOM 263 O ARG A 19 -3.089 0.291 7.020 1.00 0.00 O ATOM 264 CB ARG A 19 -5.481 -0.659 4.899 1.00 0.00 C ATOM 265 CG ARG A 19 -6.217 0.293 5.829 1.00 0.00 C ATOM 266 CD ARG A 19 -7.701 0.346 5.508 1.00 0.00 C ATOM 267 NE ARG A 19 -7.944 0.869 4.165 1.00 0.00 N ATOM 268 CZ ARG A 19 -9.151 1.077 3.642 1.00 0.00 C ATOM 269 NH1 ARG A 19 -10.247 0.779 4.330 1.00 0.00 N ATOM 270 NH2 ARG A 19 -9.256 1.590 2.426 1.00 0.00 N ATOM 0 H ARG A 19 -3.988 -2.114 3.585 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.697 0.511 4.607 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.836 -0.503 3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.733 -1.684 5.171 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.078 -0.025 6.862 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.789 1.292 5.743 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.128 -0.653 5.592 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.210 0.973 6.240 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.132 1.090 3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.169 0.387 5.268 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.167 0.942 3.920 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.416 1.823 1.896 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.177 1.752 2.019 1.00 0.00 H new ATOM 284 N ALA A 20 -3.359 -1.934 6.799 1.00 0.00 N ATOM 285 CA ALA A 20 -2.883 -2.247 8.145 1.00 0.00 C ATOM 286 C ALA A 20 -1.464 -1.742 8.385 1.00 0.00 C ATOM 287 O ALA A 20 -1.175 -1.178 9.441 1.00 0.00 O ATOM 288 CB ALA A 20 -2.953 -3.742 8.400 1.00 0.00 C ATOM 0 H ALA A 20 -3.630 -2.750 6.251 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.540 -1.730 8.845 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.595 -3.957 9.407 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.985 -4.080 8.302 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.330 -4.264 7.674 1.00 0.00 H new ATOM 294 N GLU A 21 -0.584 -1.944 7.410 1.00 0.00 N ATOM 295 CA GLU A 21 0.803 -1.504 7.530 1.00 0.00 C ATOM 296 C GLU A 21 0.877 0.000 7.741 1.00 0.00 C ATOM 297 O GLU A 21 1.617 0.478 8.602 1.00 0.00 O ATOM 298 CB GLU A 21 1.606 -1.898 6.291 1.00 0.00 C ATOM 299 CG GLU A 21 1.744 -3.398 6.112 1.00 0.00 C ATOM 300 CD GLU A 21 2.470 -4.062 7.263 1.00 0.00 C ATOM 301 OE1 GLU A 21 3.663 -3.761 7.475 1.00 0.00 O ATOM 302 OE2 GLU A 21 1.855 -4.892 7.959 1.00 0.00 O ATOM 0 H GLU A 21 -0.805 -2.409 6.529 1.00 0.00 H new ATOM 0 HA GLU A 21 1.236 -1.999 8.399 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.126 -1.477 5.408 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.600 -1.455 6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.753 -3.840 6.010 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.280 -3.601 5.185 1.00 0.00 H new ATOM 309 N CYS A 22 0.102 0.744 6.967 1.00 0.00 N ATOM 310 CA CYS A 22 0.085 2.190 7.092 1.00 0.00 C ATOM 311 C CYS A 22 -0.417 2.592 8.473 1.00 0.00 C ATOM 312 O CYS A 22 0.154 3.470 9.118 1.00 0.00 O ATOM 313 CB CYS A 22 -0.777 2.813 6.000 1.00 0.00 C ATOM 314 SG CYS A 22 -0.376 2.221 4.333 1.00 0.00 S ATOM 0 H CYS A 22 -0.520 0.371 6.250 1.00 0.00 H new ATOM 0 HA CYS A 22 1.102 2.563 6.972 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.825 2.600 6.210 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.660 3.896 6.030 1.00 0.00 H new ATOM 319 N LYS A 23 -1.464 1.919 8.938 1.00 0.00 N ATOM 320 CA LYS A 23 -2.021 2.183 10.260 1.00 0.00 C ATOM 321 C LYS A 23 -0.971 1.910 11.331 1.00 0.00 C ATOM 322 O LYS A 23 -0.808 2.690 12.269 1.00 0.00 O ATOM 323 CB LYS A 23 -3.258 1.317 10.497 1.00 0.00 C ATOM 324 CG LYS A 23 -4.426 1.669 9.592 1.00 0.00 C ATOM 325 CD LYS A 23 -5.497 0.591 9.614 1.00 0.00 C ATOM 326 CE LYS A 23 -6.073 0.389 11.006 1.00 0.00 C ATOM 327 NZ LYS A 23 -7.080 -0.705 11.030 1.00 0.00 N ATOM 0 H LYS A 23 -1.945 1.185 8.418 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.316 3.231 10.315 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.994 0.270 10.345 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.570 1.420 11.536 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.858 2.618 9.908 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.068 1.806 8.572 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.298 0.862 8.926 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.074 -0.348 9.257 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.268 0.158 11.703 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.534 1.316 11.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.451 -0.814 11.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.861 -0.473 10.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.634 -1.594 10.728 1.00 0.00 H new ATOM 341 N ARG A 24 -0.248 0.807 11.163 1.00 0.00 N ATOM 342 CA ARG A 24 0.810 0.422 12.090 1.00 0.00 C ATOM 343 C ARG A 24 1.907 1.477 12.131 1.00 0.00 C ATOM 344 O ARG A 24 2.407 1.823 13.201 1.00 0.00 O ATOM 345 CB ARG A 24 1.404 -0.930 11.689 1.00 0.00 C ATOM 346 CG ARG A 24 0.664 -2.120 12.277 1.00 0.00 C ATOM 347 CD ARG A 24 0.881 -2.213 13.779 1.00 0.00 C ATOM 348 NE ARG A 24 2.290 -2.440 14.120 1.00 0.00 N ATOM 349 CZ ARG A 24 2.910 -3.619 14.022 1.00 0.00 C ATOM 350 NH1 ARG A 24 2.239 -4.702 13.646 1.00 0.00 N ATOM 351 NH2 ARG A 24 4.203 -3.714 14.311 1.00 0.00 N ATOM 0 H ARG A 24 -0.378 0.159 10.386 1.00 0.00 H new ATOM 0 HA ARG A 24 0.372 0.338 13.085 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.399 -1.011 10.602 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.446 -0.968 12.007 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.401 -2.030 12.065 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.007 -3.038 11.799 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.538 -1.293 14.252 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.275 -3.024 14.183 1.00 0.00 H new ATOM 0 HE ARG A 24 2.833 -1.644 14.454 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.244 -4.636 13.430 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.718 -5.599 13.573 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.721 -2.887 14.607 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.677 -4.614 14.237 1.00 0.00 H new ATOM 365 N ARG A 25 2.280 1.983 10.962 1.00 0.00 N ATOM 366 CA ARG A 25 3.320 3.002 10.869 1.00 0.00 C ATOM 367 C ARG A 25 2.834 4.322 11.463 1.00 0.00 C ATOM 368 O ARG A 25 3.520 4.940 12.278 1.00 0.00 O ATOM 369 CB ARG A 25 3.747 3.205 9.412 1.00 0.00 C ATOM 370 CG ARG A 25 4.311 1.952 8.764 1.00 0.00 C ATOM 371 CD ARG A 25 4.688 2.181 7.306 1.00 0.00 C ATOM 372 NE ARG A 25 6.125 2.413 7.128 1.00 0.00 N ATOM 373 CZ ARG A 25 6.753 3.566 7.378 1.00 0.00 C ATOM 374 NH1 ARG A 25 6.072 4.642 7.754 1.00 0.00 N ATOM 375 NH2 ARG A 25 8.068 3.642 7.226 1.00 0.00 N ATOM 0 H ARG A 25 1.879 1.705 10.066 1.00 0.00 H new ATOM 0 HA ARG A 25 4.183 2.660 11.441 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.888 3.548 8.835 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.496 3.995 9.368 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.190 1.622 9.318 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.576 1.150 8.826 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.387 1.315 6.716 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.134 3.037 6.921 1.00 0.00 H new ATOM 0 HE ARG A 25 6.689 1.634 6.787 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.058 4.594 7.855 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.563 5.516 7.942 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.594 2.824 6.920 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.553 4.519 7.415 1.00 0.00 H new ATOM 389 N GLY A 26 1.647 4.751 11.056 1.00 0.00 N ATOM 390 CA GLY A 26 1.094 5.991 11.567 1.00 0.00 C ATOM 391 C GLY A 26 0.334 6.768 10.512 1.00 0.00 C ATOM 392 O GLY A 26 0.516 7.976 10.371 1.00 0.00 O ATOM 0 H GLY A 26 1.057 4.263 10.382 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.428 5.771 12.401 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.901 6.610 11.958 1.00 0.00 H new ATOM 396 N TYR A 27 -0.516 6.080 9.767 1.00 0.00 N ATOM 397 CA TYR A 27 -1.305 6.716 8.721 1.00 0.00 C ATOM 398 C TYR A 27 -2.787 6.473 8.959 1.00 0.00 C ATOM 399 O TYR A 27 -3.165 5.495 9.607 1.00 0.00 O ATOM 400 CB TYR A 27 -0.912 6.199 7.334 1.00 0.00 C ATOM 401 CG TYR A 27 0.526 6.479 6.954 1.00 0.00 C ATOM 402 CD1 TYR A 27 1.559 5.676 7.417 1.00 0.00 C ATOM 403 CD2 TYR A 27 0.847 7.551 6.133 1.00 0.00 C ATOM 404 CE1 TYR A 27 2.871 5.930 7.074 1.00 0.00 C ATOM 405 CE2 TYR A 27 2.159 7.812 5.784 1.00 0.00 C ATOM 406 CZ TYR A 27 3.166 6.999 6.257 1.00 0.00 C ATOM 407 OH TYR A 27 4.474 7.251 5.913 1.00 0.00 O ATOM 0 H TYR A 27 -0.678 5.078 9.867 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.103 7.787 8.756 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.083 5.123 7.297 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.568 6.652 6.590 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.332 4.837 8.058 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.060 8.191 5.761 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.662 5.294 7.444 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.394 8.649 5.144 1.00 0.00 H new ATOM 0 HH TYR A 27 4.975 6.409 5.893 1.00 0.00 H new ATOM 417 N LYS A 28 -3.614 7.373 8.446 1.00 0.00 N ATOM 418 CA LYS A 28 -5.062 7.275 8.602 1.00 0.00 C ATOM 419 C LYS A 28 -5.601 5.996 7.972 1.00 0.00 C ATOM 420 O LYS A 28 -6.480 5.338 8.531 1.00 0.00 O ATOM 421 CB LYS A 28 -5.747 8.494 7.980 1.00 0.00 C ATOM 422 CG LYS A 28 -5.285 9.820 8.567 1.00 0.00 C ATOM 423 CD LYS A 28 -5.481 9.864 10.074 1.00 0.00 C ATOM 424 CE LYS A 28 -6.950 9.755 10.449 1.00 0.00 C ATOM 425 NZ LYS A 28 -7.137 9.612 11.915 1.00 0.00 N ATOM 0 H LYS A 28 -3.305 8.186 7.914 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.282 7.247 9.669 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.559 8.497 6.906 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.825 8.403 8.115 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.232 9.975 8.332 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.839 10.636 8.104 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.925 9.050 10.538 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.072 10.794 10.468 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.481 10.641 10.100 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.392 8.898 9.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.152 9.541 12.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.652 8.753 12.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.738 10.442 12.398 1.00 0.00 H new ATOM 439 N GLY A 29 -5.067 5.642 6.813 1.00 0.00 N ATOM 440 CA GLY A 29 -5.505 4.441 6.138 1.00 0.00 C ATOM 441 C GLY A 29 -4.507 3.963 5.105 1.00 0.00 C ATOM 442 O GLY A 29 -3.323 4.283 5.183 1.00 0.00 O ATOM 0 H GLY A 29 -4.338 6.166 6.329 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.668 3.653 6.873 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.463 4.629 5.654 1.00 0.00 H new ATOM 446 N GLY A 30 -4.993 3.208 4.135 1.00 0.00 N ATOM 447 CA GLY A 30 -4.145 2.683 3.081 1.00 0.00 C ATOM 448 C GLY A 30 -4.975 1.981 2.031 1.00 0.00 C ATOM 449 O GLY A 30 -6.065 1.498 2.337 1.00 0.00 O ATOM 0 H GLY A 30 -5.975 2.944 4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.580 3.495 2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.419 1.988 3.503 1.00 0.00 H new ATOM 453 N HIS A 31 -4.493 1.936 0.798 1.00 0.00 N ATOM 454 CA HIS A 31 -5.244 1.297 -0.275 1.00 0.00 C ATOM 455 C HIS A 31 -4.349 0.953 -1.462 1.00 0.00 C ATOM 456 O HIS A 31 -3.457 1.718 -1.832 1.00 0.00 O ATOM 457 CB HIS A 31 -6.388 2.213 -0.747 1.00 0.00 C ATOM 458 CG HIS A 31 -5.933 3.405 -1.541 1.00 0.00 C ATOM 459 ND1 HIS A 31 -5.006 4.315 -1.076 1.00 0.00 N ATOM 460 CD2 HIS A 31 -6.264 3.818 -2.787 1.00 0.00 C ATOM 461 CE1 HIS A 31 -4.790 5.229 -2.000 1.00 0.00 C ATOM 462 NE2 HIS A 31 -5.539 4.952 -3.048 1.00 0.00 N ATOM 0 H HIS A 31 -3.595 2.329 0.516 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.656 0.370 0.124 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.080 1.629 -1.354 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.943 2.561 0.124 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.558 4.285 -0.160 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.969 3.342 -3.453 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.112 6.065 -1.913 1.00 0.00 H new ATOM 471 N CYS A 32 -4.614 -0.189 -2.064 1.00 0.00 N ATOM 472 CA CYS A 32 -3.869 -0.630 -3.225 1.00 0.00 C ATOM 473 C CYS A 32 -4.483 -0.009 -4.476 1.00 0.00 C ATOM 474 O CYS A 32 -5.707 -0.010 -4.638 1.00 0.00 O ATOM 475 CB CYS A 32 -3.889 -2.157 -3.306 1.00 0.00 C ATOM 476 SG CYS A 32 -3.185 -2.975 -1.835 1.00 0.00 S ATOM 0 H CYS A 32 -5.346 -0.833 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.830 -0.309 -3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.917 -2.492 -3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.333 -2.473 -4.188 1.00 0.00 H new ATOM 481 N GLY A 33 -3.647 0.538 -5.343 1.00 0.00 N ATOM 482 CA GLY A 33 -4.145 1.165 -6.549 1.00 0.00 C ATOM 483 C GLY A 33 -3.044 1.470 -7.541 1.00 0.00 C ATOM 484 O GLY A 33 -2.149 0.647 -7.752 1.00 0.00 O ATOM 0 H GLY A 33 -2.633 0.559 -5.234 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.881 0.511 -7.017 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.661 2.089 -6.288 1.00 0.00 H new ATOM 488 N SER A 34 -3.115 2.651 -8.146 1.00 0.00 N ATOM 489 CA SER A 34 -2.136 3.087 -9.134 1.00 0.00 C ATOM 490 C SER A 34 -2.235 2.209 -10.388 1.00 0.00 C ATOM 491 O SER A 34 -3.301 1.655 -10.682 1.00 0.00 O ATOM 492 CB SER A 34 -0.723 3.051 -8.527 1.00 0.00 C ATOM 493 OG SER A 34 0.241 3.646 -9.382 1.00 0.00 O ATOM 0 H SER A 34 -3.852 3.332 -7.965 1.00 0.00 H new ATOM 0 HA SER A 34 -2.346 4.116 -9.427 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.727 3.571 -7.569 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.441 2.017 -8.327 1.00 0.00 H new ATOM 0 HG SER A 34 -0.208 4.244 -10.015 1.00 0.00 H new ATOM 499 N PHE A 35 -1.135 2.089 -11.121 1.00 0.00 N ATOM 500 CA PHE A 35 -1.099 1.292 -12.341 1.00 0.00 C ATOM 501 C PHE A 35 -1.374 -0.178 -12.049 1.00 0.00 C ATOM 502 O PHE A 35 -0.656 -0.806 -11.272 1.00 0.00 O ATOM 503 CB PHE A 35 0.263 1.441 -13.024 1.00 0.00 C ATOM 504 CG PHE A 35 0.414 0.618 -14.274 1.00 0.00 C ATOM 505 CD1 PHE A 35 -0.493 0.738 -15.316 1.00 0.00 C ATOM 506 CD2 PHE A 35 1.466 -0.275 -14.407 1.00 0.00 C ATOM 507 CE1 PHE A 35 -0.355 -0.017 -16.464 1.00 0.00 C ATOM 508 CE2 PHE A 35 1.608 -1.033 -15.553 1.00 0.00 C ATOM 509 CZ PHE A 35 0.697 -0.905 -16.582 1.00 0.00 C ATOM 0 H PHE A 35 -0.249 2.538 -10.889 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.881 1.658 -13.006 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.421 2.491 -13.271 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.045 1.158 -12.319 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.317 1.430 -15.229 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.183 -0.379 -13.606 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.068 0.086 -17.268 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.432 -1.726 -15.644 1.00 0.00 H new ATOM 0 HZ PHE A 35 0.806 -1.498 -17.478 1.00 0.00 H new ATOM 519 N ALA A 36 -2.419 -0.706 -12.684 1.00 0.00 N ATOM 520 CA ALA A 36 -2.831 -2.104 -12.536 1.00 0.00 C ATOM 521 C ALA A 36 -3.001 -2.512 -11.073 1.00 0.00 C ATOM 522 O ALA A 36 -2.900 -3.692 -10.738 1.00 0.00 O ATOM 523 CB ALA A 36 -1.836 -3.022 -13.233 1.00 0.00 C ATOM 0 H ALA A 36 -3.010 -0.172 -13.322 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.808 -2.204 -13.009 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.153 -4.058 -13.116 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.793 -2.773 -14.293 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.849 -2.892 -12.789 1.00 0.00 H new ATOM 529 N ASN A 37 -3.266 -1.529 -10.213 1.00 0.00 N ATOM 530 CA ASN A 37 -3.463 -1.767 -8.781 1.00 0.00 C ATOM 531 C ASN A 37 -2.282 -2.519 -8.165 1.00 0.00 C ATOM 532 O ASN A 37 -2.452 -3.284 -7.214 1.00 0.00 O ATOM 533 CB ASN A 37 -4.758 -2.551 -8.544 1.00 0.00 C ATOM 534 CG ASN A 37 -5.987 -1.805 -9.022 1.00 0.00 C ATOM 535 OD1 ASN A 37 -6.306 -0.727 -8.523 1.00 0.00 O ATOM 536 ND2 ASN A 37 -6.673 -2.361 -10.008 1.00 0.00 N ATOM 0 H ASN A 37 -3.350 -0.550 -10.486 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.534 -0.794 -8.295 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.697 -3.510 -9.058 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.859 -2.766 -7.480 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.499 -1.894 -10.381 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.375 -3.257 -10.395 1.00 0.00 H new ATOM 543 N VAL A 38 -1.090 -2.313 -8.714 1.00 0.00 N ATOM 544 CA VAL A 38 0.099 -2.994 -8.219 1.00 0.00 C ATOM 545 C VAL A 38 0.768 -2.223 -7.083 1.00 0.00 C ATOM 546 O VAL A 38 1.495 -2.797 -6.279 1.00 0.00 O ATOM 547 CB VAL A 38 1.136 -3.251 -9.341 1.00 0.00 C ATOM 548 CG1 VAL A 38 0.497 -3.989 -10.507 1.00 0.00 C ATOM 549 CG2 VAL A 38 1.780 -1.953 -9.814 1.00 0.00 C ATOM 0 H VAL A 38 -0.922 -1.683 -9.498 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.248 -3.954 -7.838 1.00 0.00 H new ATOM 0 HB VAL A 38 1.923 -3.879 -8.924 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.243 -4.159 -11.283 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.108 -4.947 -10.162 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.319 -3.391 -10.913 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.502 -2.171 -10.601 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.011 -1.285 -10.202 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.289 -1.473 -8.978 1.00 0.00 H new ATOM 559 N ASN A 39 0.546 -0.920 -7.035 1.00 0.00 N ATOM 560 CA ASN A 39 1.165 -0.086 -6.012 1.00 0.00 C ATOM 561 C ASN A 39 0.245 0.154 -4.818 1.00 0.00 C ATOM 562 O ASN A 39 -0.936 0.456 -4.977 1.00 0.00 O ATOM 563 CB ASN A 39 1.603 1.248 -6.620 1.00 0.00 C ATOM 564 CG ASN A 39 2.718 1.086 -7.637 1.00 0.00 C ATOM 565 OD1 ASN A 39 3.761 0.504 -7.339 1.00 0.00 O ATOM 566 ND2 ASN A 39 2.515 1.609 -8.838 1.00 0.00 N ATOM 0 H ASN A 39 -0.055 -0.417 -7.688 1.00 0.00 H new ATOM 0 HA ASN A 39 2.037 -0.624 -5.639 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.747 1.724 -7.097 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.936 1.914 -5.824 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.237 1.537 -9.554 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.636 2.084 -9.046 1.00 0.00 H new ATOM 573 N CYS A 40 0.809 0.039 -3.620 1.00 0.00 N ATOM 574 CA CYS A 40 0.068 0.268 -2.381 1.00 0.00 C ATOM 575 C CYS A 40 0.340 1.684 -1.881 1.00 0.00 C ATOM 576 O CYS A 40 1.500 2.083 -1.743 1.00 0.00 O ATOM 577 CB CYS A 40 0.472 -0.774 -1.325 1.00 0.00 C ATOM 578 SG CYS A 40 0.204 -0.267 0.411 1.00 0.00 S ATOM 0 H CYS A 40 1.787 -0.214 -3.479 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.000 0.163 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.088 -1.691 -1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.527 -1.013 -1.458 1.00 0.00 H new ATOM 583 N TRP A 41 -0.719 2.448 -1.629 1.00 0.00 N ATOM 584 CA TRP A 41 -0.564 3.820 -1.165 1.00 0.00 C ATOM 585 C TRP A 41 -1.325 4.062 0.132 1.00 0.00 C ATOM 586 O TRP A 41 -2.525 3.791 0.223 1.00 0.00 O ATOM 587 CB TRP A 41 -1.055 4.822 -2.215 1.00 0.00 C ATOM 588 CG TRP A 41 -0.270 4.827 -3.486 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.259 3.874 -4.464 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.625 5.847 -3.910 1.00 0.00 C ATOM 591 NE1 TRP A 41 0.591 4.252 -5.475 1.00 0.00 N ATOM 592 CE2 TRP A 41 1.149 5.460 -5.155 1.00 0.00 C ATOM 593 CE3 TRP A 41 1.034 7.054 -3.353 1.00 0.00 C ATOM 594 CZ2 TRP A 41 2.063 6.243 -5.850 1.00 0.00 C ATOM 595 CZ3 TRP A 41 1.937 7.830 -4.040 1.00 0.00 C ATOM 596 CH2 TRP A 41 2.446 7.424 -5.278 1.00 0.00 C ATOM 0 H TRP A 41 -1.686 2.142 -1.738 1.00 0.00 H new ATOM 0 HA TRP A 41 0.502 3.968 -0.990 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.097 4.603 -2.448 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.029 5.823 -1.783 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.833 2.959 -4.445 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.776 3.719 -6.325 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.649 7.376 -2.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.456 5.930 -6.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.259 8.770 -3.616 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.155 8.056 -5.792 1.00 0.00 H new ATOM 607 N CYS A 42 -0.628 4.595 1.121 1.00 0.00 N ATOM 608 CA CYS A 42 -1.238 4.902 2.403 1.00 0.00 C ATOM 609 C CYS A 42 -2.048 6.178 2.306 1.00 0.00 C ATOM 610 O CYS A 42 -1.583 7.173 1.747 1.00 0.00 O ATOM 611 CB CYS A 42 -0.177 5.065 3.486 1.00 0.00 C ATOM 612 SG CYS A 42 0.906 3.630 3.666 1.00 0.00 S ATOM 0 H CYS A 42 0.364 4.825 1.060 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.892 4.071 2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.430 5.941 3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.670 5.258 4.439 1.00 0.00 H new ATOM 617 N GLU A 43 -3.244 6.151 2.861 1.00 0.00 N ATOM 618 CA GLU A 43 -4.116 7.312 2.857 1.00 0.00 C ATOM 619 C GLU A 43 -3.673 8.279 3.952 1.00 0.00 C ATOM 620 O GLU A 43 -4.284 8.356 5.018 1.00 0.00 O ATOM 621 CB GLU A 43 -5.570 6.878 3.058 1.00 0.00 C ATOM 622 CG GLU A 43 -5.990 5.756 2.120 1.00 0.00 C ATOM 623 CD GLU A 43 -7.425 5.319 2.320 1.00 0.00 C ATOM 624 OE1 GLU A 43 -8.189 6.050 2.984 1.00 0.00 O ATOM 625 OE2 GLU A 43 -7.799 4.245 1.806 1.00 0.00 O ATOM 0 H GLU A 43 -3.637 5.332 3.324 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.049 7.820 1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.707 6.553 4.089 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.224 7.736 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.857 6.084 1.089 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.332 4.900 2.270 1.00 0.00 H new ATOM 632 N THR A 44 -2.577 8.977 3.686 1.00 0.00 N ATOM 633 CA THR A 44 -1.998 9.919 4.630 1.00 0.00 C ATOM 634 C THR A 44 -2.991 11.018 4.996 1.00 0.00 C ATOM 635 O THR A 44 -3.112 11.342 6.198 1.00 0.00 O ATOM 636 CB THR A 44 -0.733 10.563 4.037 1.00 0.00 C ATOM 637 OG1 THR A 44 -0.020 9.606 3.240 1.00 0.00 O ATOM 638 CG2 THR A 44 0.175 11.080 5.140 1.00 0.00 C ATOM 639 OXT THR A 44 -3.646 11.557 4.079 1.00 0.00 O ATOM 0 H THR A 44 -2.064 8.905 2.807 1.00 0.00 H new ATOM 0 HA THR A 44 -1.741 9.362 5.531 1.00 0.00 H new ATOM 0 HB THR A 44 -1.039 11.401 3.411 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.312 8.884 3.814 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.063 11.531 4.698 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.357 11.827 5.729 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.471 10.253 5.785 1.00 0.00 H new