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 Single : A 1 ASP N :NH3+ -131:sc= 1.06 (180deg=-0.515) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0.0795 (180deg=0.0795) USER MOD Single : A 6 SER OG : rot 180:sc= -0.214 USER MOD Single : A 13 ASN : amide:sc= -4.23! K(o=-4.2!,f=-1.1) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.94 K(o=0.94,f=-5.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.289 USER MOD Single : A 28 LYS NZ :NH3+ -168:sc= -0.0201 (180deg=-0.173) USER MOD Single : A 31 HIS : no HE2:sc= 0.21 K(o=0.21,f=-1.2) USER MOD Single : A 34 SER OG : rot 145:sc= 0.686 USER MOD Single : A 37 ASN : amide:sc= -0.494 K(o=-0.49,f=0.65) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.419 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.849 11.264 0.114 1.00 0.00 N ATOM 2 CA ASP A 1 -0.706 9.811 0.360 1.00 0.00 C ATOM 3 C ASP A 1 0.764 9.430 0.424 1.00 0.00 C ATOM 4 O ASP A 1 1.639 10.285 0.275 1.00 0.00 O ATOM 5 CB ASP A 1 -1.415 9.041 -0.756 1.00 0.00 C ATOM 6 CG ASP A 1 -2.898 9.351 -0.818 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.603 9.141 0.191 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.368 9.812 -1.875 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.522 11.667 0.796 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.075 11.727 0.225 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.201 11.420 -0.852 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.162 9.556 1.316 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.955 9.287 -1.713 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.276 7.971 -0.601 1.00 0.00 H new ATOM 15 N LYS A 2 1.044 8.158 0.661 1.00 0.00 N ATOM 16 CA LYS A 2 2.421 7.692 0.760 1.00 0.00 C ATOM 17 C LYS A 2 2.558 6.272 0.232 1.00 0.00 C ATOM 18 O LYS A 2 1.830 5.380 0.652 1.00 0.00 O ATOM 19 CB LYS A 2 2.878 7.738 2.221 1.00 0.00 C ATOM 20 CG LYS A 2 4.323 7.314 2.432 1.00 0.00 C ATOM 21 CD LYS A 2 5.290 8.364 1.917 1.00 0.00 C ATOM 22 CE LYS A 2 6.733 7.918 2.072 1.00 0.00 C ATOM 23 NZ LYS A 2 7.086 6.815 1.138 1.00 0.00 N ATOM 0 H LYS A 2 0.340 7.431 0.788 1.00 0.00 H new ATOM 0 HA LYS A 2 3.046 8.348 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.749 8.752 2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.231 7.092 2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.502 7.142 3.493 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.504 6.368 1.921 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.082 8.567 0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.137 9.298 2.458 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.394 8.766 1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.902 7.591 3.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.080 6.544 1.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.474 5.995 1.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.951 7.134 0.157 1.00 0.00 H new ATOM 37 N LEU A 3 3.502 6.064 -0.670 1.00 0.00 N ATOM 38 CA LEU A 3 3.737 4.742 -1.224 1.00 0.00 C ATOM 39 C LEU A 3 4.735 3.991 -0.355 1.00 0.00 C ATOM 40 O LEU A 3 5.853 4.463 -0.143 1.00 0.00 O ATOM 41 CB LEU A 3 4.280 4.844 -2.649 1.00 0.00 C ATOM 42 CG LEU A 3 4.557 3.501 -3.325 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.261 2.855 -3.782 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.513 3.673 -4.490 1.00 0.00 C ATOM 0 H LEU A 3 4.117 6.792 -1.034 1.00 0.00 H new ATOM 0 HA LEU A 3 2.790 4.203 -1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.566 5.401 -3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.203 5.423 -2.631 1.00 0.00 H new ATOM 0 HG LEU A 3 5.028 2.842 -2.596 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.479 1.900 -4.261 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.614 2.690 -2.921 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.759 3.511 -4.493 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.696 2.705 -4.956 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.076 4.352 -5.222 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.455 4.086 -4.130 1.00 0.00 H new ATOM 56 N ILE A 4 4.341 2.831 0.147 1.00 0.00 N ATOM 57 CA ILE A 4 5.231 2.040 0.988 1.00 0.00 C ATOM 58 C ILE A 4 5.643 0.748 0.293 1.00 0.00 C ATOM 59 O ILE A 4 6.600 0.091 0.706 1.00 0.00 O ATOM 60 CB ILE A 4 4.610 1.703 2.359 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.328 0.884 2.191 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.338 2.979 3.144 1.00 0.00 C ATOM 63 CD1 ILE A 4 2.800 0.311 3.488 1.00 0.00 C ATOM 0 H ILE A 4 3.422 2.418 -0.010 1.00 0.00 H new ATOM 0 HA ILE A 4 6.111 2.660 1.159 1.00 0.00 H new ATOM 0 HB ILE A 4 5.322 1.098 2.920 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.560 1.515 1.743 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.517 0.068 1.493 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.900 2.726 4.109 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.273 3.517 3.300 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.646 3.609 2.585 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.890 -0.257 3.291 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.550 -0.346 3.927 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.578 1.123 4.181 1.00 0.00 H new ATOM 75 N GLY A 5 4.922 0.385 -0.758 1.00 0.00 N ATOM 76 CA GLY A 5 5.238 -0.827 -1.481 1.00 0.00 C ATOM 77 C GLY A 5 4.217 -1.140 -2.551 1.00 0.00 C ATOM 78 O GLY A 5 3.682 -0.234 -3.191 1.00 0.00 O ATOM 0 H GLY A 5 4.125 0.908 -1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.222 -0.728 -1.939 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.295 -1.661 -0.781 1.00 0.00 H new ATOM 82 N SER A 6 3.938 -2.417 -2.745 1.00 0.00 N ATOM 83 CA SER A 6 2.976 -2.834 -3.746 1.00 0.00 C ATOM 84 C SER A 6 2.285 -4.123 -3.310 1.00 0.00 C ATOM 85 O SER A 6 2.923 -5.043 -2.794 1.00 0.00 O ATOM 86 CB SER A 6 3.681 -3.026 -5.092 1.00 0.00 C ATOM 87 OG SER A 6 2.760 -3.013 -6.166 1.00 0.00 O ATOM 0 H SER A 6 4.365 -3.182 -2.222 1.00 0.00 H new ATOM 0 HA SER A 6 2.216 -2.061 -3.856 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.418 -2.236 -5.234 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.224 -3.971 -5.088 1.00 0.00 H new ATOM 0 HG SER A 6 3.241 -3.136 -7.011 1.00 0.00 H new ATOM 93 N CYS A 7 0.978 -4.175 -3.510 1.00 0.00 N ATOM 94 CA CYS A 7 0.175 -5.330 -3.139 1.00 0.00 C ATOM 95 C CYS A 7 0.214 -6.395 -4.234 1.00 0.00 C ATOM 96 O CYS A 7 -0.812 -6.976 -4.588 1.00 0.00 O ATOM 97 CB CYS A 7 -1.269 -4.890 -2.887 1.00 0.00 C ATOM 98 SG CYS A 7 -1.411 -3.346 -1.925 1.00 0.00 S ATOM 0 H CYS A 7 0.443 -3.417 -3.934 1.00 0.00 H new ATOM 0 HA CYS A 7 0.588 -5.764 -2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.771 -4.757 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.795 -5.686 -2.359 1.00 0.00 H new ATOM 103 N VAL A 8 1.398 -6.647 -4.772 1.00 0.00 N ATOM 104 CA VAL A 8 1.561 -7.636 -5.820 1.00 0.00 C ATOM 105 C VAL A 8 2.675 -8.612 -5.463 1.00 0.00 C ATOM 106 O VAL A 8 3.768 -8.208 -5.056 1.00 0.00 O ATOM 107 CB VAL A 8 1.845 -6.971 -7.190 1.00 0.00 C ATOM 108 CG1 VAL A 8 3.145 -6.180 -7.172 1.00 0.00 C ATOM 109 CG2 VAL A 8 1.858 -8.006 -8.304 1.00 0.00 C ATOM 0 H VAL A 8 2.261 -6.177 -4.497 1.00 0.00 H new ATOM 0 HA VAL A 8 0.624 -8.186 -5.905 1.00 0.00 H new ATOM 0 HB VAL A 8 1.035 -6.268 -7.385 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.310 -5.728 -8.150 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.084 -5.397 -6.416 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.974 -6.848 -6.936 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.059 -7.514 -9.256 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.635 -8.744 -8.106 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.889 -8.503 -8.350 1.00 0.00 H new ATOM 119 N TRP A 9 2.387 -9.897 -5.597 1.00 0.00 N ATOM 120 CA TRP A 9 3.355 -10.931 -5.282 1.00 0.00 C ATOM 121 C TRP A 9 4.492 -10.899 -6.295 1.00 0.00 C ATOM 122 O TRP A 9 4.259 -10.761 -7.498 1.00 0.00 O ATOM 123 CB TRP A 9 2.691 -12.308 -5.264 1.00 0.00 C ATOM 124 CG TRP A 9 3.619 -13.411 -4.853 1.00 0.00 C ATOM 125 CD1 TRP A 9 3.825 -14.590 -5.508 1.00 0.00 C ATOM 126 CD2 TRP A 9 4.465 -13.440 -3.695 1.00 0.00 C ATOM 127 NE1 TRP A 9 4.750 -15.347 -4.833 1.00 0.00 N ATOM 128 CE2 TRP A 9 5.159 -14.663 -3.718 1.00 0.00 C ATOM 129 CE3 TRP A 9 4.706 -12.550 -2.643 1.00 0.00 C ATOM 130 CZ2 TRP A 9 6.075 -15.018 -2.732 1.00 0.00 C ATOM 131 CZ3 TRP A 9 5.616 -12.904 -1.665 1.00 0.00 C ATOM 132 CH2 TRP A 9 6.291 -14.129 -1.716 1.00 0.00 C ATOM 0 H TRP A 9 1.487 -10.248 -5.923 1.00 0.00 H new ATOM 0 HA TRP A 9 3.760 -10.740 -4.288 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.842 -12.285 -4.581 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.297 -12.526 -6.256 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.333 -14.884 -6.423 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.080 -16.270 -5.116 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.190 -11.603 -2.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.597 -15.963 -2.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.809 -12.224 -0.848 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.997 -14.377 -0.937 1.00 0.00 H new ATOM 143 N GLY A 10 5.714 -11.005 -5.803 1.00 0.00 N ATOM 144 CA GLY A 10 6.866 -10.965 -6.674 1.00 0.00 C ATOM 145 C GLY A 10 7.648 -9.688 -6.487 1.00 0.00 C ATOM 146 O GLY A 10 8.872 -9.664 -6.627 1.00 0.00 O ATOM 0 H GLY A 10 5.929 -11.118 -4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.509 -11.821 -6.470 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.543 -11.048 -7.712 1.00 0.00 H new ATOM 150 N ALA A 11 6.929 -8.624 -6.162 1.00 0.00 N ATOM 151 CA ALA A 11 7.535 -7.325 -5.939 1.00 0.00 C ATOM 152 C ALA A 11 8.411 -7.340 -4.692 1.00 0.00 C ATOM 153 O ALA A 11 8.059 -7.959 -3.687 1.00 0.00 O ATOM 154 CB ALA A 11 6.453 -6.270 -5.810 1.00 0.00 C ATOM 0 H ALA A 11 5.916 -8.639 -6.047 1.00 0.00 H new ATOM 0 HA ALA A 11 8.169 -7.086 -6.793 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.913 -5.296 -5.643 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.863 -6.240 -6.726 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.805 -6.515 -4.969 1.00 0.00 H new ATOM 160 N VAL A 12 9.547 -6.652 -4.760 1.00 0.00 N ATOM 161 CA VAL A 12 10.484 -6.569 -3.647 1.00 0.00 C ATOM 162 C VAL A 12 9.980 -5.567 -2.590 1.00 0.00 C ATOM 163 O VAL A 12 10.746 -4.832 -1.965 1.00 0.00 O ATOM 164 CB VAL A 12 11.888 -6.175 -4.170 1.00 0.00 C ATOM 165 CG1 VAL A 12 11.907 -4.747 -4.700 1.00 0.00 C ATOM 166 CG2 VAL A 12 12.947 -6.380 -3.102 1.00 0.00 C ATOM 0 H VAL A 12 9.843 -6.137 -5.589 1.00 0.00 H new ATOM 0 HA VAL A 12 10.557 -7.545 -3.168 1.00 0.00 H new ATOM 0 HB VAL A 12 12.124 -6.835 -5.005 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.908 -4.505 -5.058 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.195 -4.654 -5.520 1.00 0.00 H new ATOM 0 HG13 VAL A 12 11.632 -4.059 -3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.922 -6.095 -3.497 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.713 -5.763 -2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.967 -7.429 -2.806 1.00 0.00 H new ATOM 176 N ASN A 13 8.670 -5.567 -2.396 1.00 0.00 N ATOM 177 CA ASN A 13 8.007 -4.694 -1.434 1.00 0.00 C ATOM 178 C ASN A 13 6.537 -5.076 -1.333 1.00 0.00 C ATOM 179 O ASN A 13 5.646 -4.224 -1.326 1.00 0.00 O ATOM 180 CB ASN A 13 8.171 -3.200 -1.800 1.00 0.00 C ATOM 181 CG ASN A 13 7.740 -2.817 -3.219 1.00 0.00 C ATOM 182 OD1 ASN A 13 7.898 -1.667 -3.625 1.00 0.00 O ATOM 183 ND2 ASN A 13 7.188 -3.750 -3.980 1.00 0.00 N ATOM 0 H ASN A 13 8.030 -6.177 -2.905 1.00 0.00 H new ATOM 0 HA ASN A 13 8.481 -4.830 -0.462 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.595 -2.605 -1.091 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.218 -2.925 -1.670 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.883 -3.522 -4.926 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.068 -4.697 -3.620 1.00 0.00 H new ATOM 190 N TYR A 14 6.301 -6.379 -1.261 1.00 0.00 N ATOM 191 CA TYR A 14 4.957 -6.920 -1.159 1.00 0.00 C ATOM 192 C TYR A 14 4.382 -6.680 0.224 1.00 0.00 C ATOM 193 O TYR A 14 5.069 -6.845 1.235 1.00 0.00 O ATOM 194 CB TYR A 14 4.962 -8.422 -1.459 1.00 0.00 C ATOM 195 CG TYR A 14 3.607 -9.082 -1.299 1.00 0.00 C ATOM 196 CD1 TYR A 14 2.543 -8.734 -2.118 1.00 0.00 C ATOM 197 CD2 TYR A 14 3.394 -10.050 -0.325 1.00 0.00 C ATOM 198 CE1 TYR A 14 1.306 -9.332 -1.974 1.00 0.00 C ATOM 199 CE2 TYR A 14 2.160 -10.652 -0.175 1.00 0.00 C ATOM 200 CZ TYR A 14 1.120 -10.289 -1.003 1.00 0.00 C ATOM 201 OH TYR A 14 -0.112 -10.891 -0.859 1.00 0.00 O ATOM 0 H TYR A 14 7.035 -7.087 -1.272 1.00 0.00 H new ATOM 0 HA TYR A 14 4.333 -6.409 -1.892 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.314 -8.578 -2.479 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.675 -8.913 -0.797 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.684 -7.983 -2.881 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.207 -10.336 0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.488 -9.050 -2.621 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.011 -11.403 0.587 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.074 -11.544 -0.129 1.00 0.00 H new ATOM 211 N THR A 15 3.119 -6.315 0.259 1.00 0.00 N ATOM 212 CA THR A 15 2.429 -6.079 1.504 1.00 0.00 C ATOM 213 C THR A 15 1.205 -6.983 1.584 1.00 0.00 C ATOM 214 O THR A 15 0.456 -7.118 0.616 1.00 0.00 O ATOM 215 CB THR A 15 2.016 -4.597 1.660 1.00 0.00 C ATOM 216 OG1 THR A 15 1.228 -4.428 2.842 1.00 0.00 O ATOM 217 CG2 THR A 15 1.235 -4.105 0.449 1.00 0.00 C ATOM 0 H THR A 15 2.545 -6.174 -0.572 1.00 0.00 H new ATOM 0 HA THR A 15 3.111 -6.311 2.322 1.00 0.00 H new ATOM 0 HB THR A 15 2.928 -4.005 1.740 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.973 -3.486 2.933 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.961 -3.060 0.593 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.852 -4.199 -0.445 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.332 -4.704 0.331 1.00 0.00 H new ATOM 225 N SER A 16 1.022 -7.612 2.729 1.00 0.00 N ATOM 226 CA SER A 16 -0.101 -8.510 2.941 1.00 0.00 C ATOM 227 C SER A 16 -1.391 -7.720 3.142 1.00 0.00 C ATOM 228 O SER A 16 -2.484 -8.206 2.852 1.00 0.00 O ATOM 229 CB SER A 16 0.173 -9.418 4.139 1.00 0.00 C ATOM 230 OG SER A 16 1.285 -10.262 3.888 1.00 0.00 O ATOM 0 H SER A 16 1.641 -7.517 3.534 1.00 0.00 H new ATOM 0 HA SER A 16 -0.224 -9.133 2.055 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.364 -8.812 5.024 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.708 -10.024 4.351 1.00 0.00 H new ATOM 0 HG SER A 16 1.444 -10.834 4.668 1.00 0.00 H new ATOM 236 N ASN A 17 -1.250 -6.492 3.621 1.00 0.00 N ATOM 237 CA ASN A 17 -2.391 -5.616 3.845 1.00 0.00 C ATOM 238 C ASN A 17 -1.910 -4.175 3.879 1.00 0.00 C ATOM 239 O ASN A 17 -1.294 -3.740 4.853 1.00 0.00 O ATOM 240 CB ASN A 17 -3.104 -5.974 5.153 1.00 0.00 C ATOM 241 CG ASN A 17 -4.465 -5.311 5.281 1.00 0.00 C ATOM 242 OD1 ASN A 17 -4.581 -4.085 5.282 1.00 0.00 O ATOM 243 ND2 ASN A 17 -5.505 -6.121 5.398 1.00 0.00 N ATOM 0 H ASN A 17 -0.350 -6.078 3.863 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.106 -5.743 3.032 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.225 -7.056 5.212 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.479 -5.677 5.995 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.444 -5.735 5.493 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.367 -7.132 5.393 1.00 0.00 H new ATOM 250 N CYS A 18 -2.174 -3.457 2.799 1.00 0.00 N ATOM 251 CA CYS A 18 -1.754 -2.069 2.655 1.00 0.00 C ATOM 252 C CYS A 18 -2.255 -1.200 3.807 1.00 0.00 C ATOM 253 O CYS A 18 -1.478 -0.478 4.433 1.00 0.00 O ATOM 254 CB CYS A 18 -2.263 -1.520 1.317 1.00 0.00 C ATOM 255 SG CYS A 18 -1.642 0.137 0.888 1.00 0.00 S ATOM 0 H CYS A 18 -2.686 -3.819 1.995 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.665 -2.040 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.983 -2.214 0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.352 -1.489 1.343 1.00 0.00 H new ATOM 260 N ARG A 19 -3.551 -1.268 4.081 1.00 0.00 N ATOM 261 CA ARG A 19 -4.149 -0.474 5.147 1.00 0.00 C ATOM 262 C ARG A 19 -3.513 -0.770 6.503 1.00 0.00 C ATOM 263 O ARG A 19 -3.105 0.149 7.214 1.00 0.00 O ATOM 264 CB ARG A 19 -5.652 -0.729 5.215 1.00 0.00 C ATOM 265 CG ARG A 19 -6.380 0.181 6.190 1.00 0.00 C ATOM 266 CD ARG A 19 -7.868 -0.134 6.266 1.00 0.00 C ATOM 267 NE ARG A 19 -8.133 -1.441 6.873 1.00 0.00 N ATOM 268 CZ ARG A 19 -8.271 -2.581 6.191 1.00 0.00 C ATOM 269 NH1 ARG A 19 -8.217 -2.590 4.863 1.00 0.00 N ATOM 270 NH2 ARG A 19 -8.475 -3.715 6.847 1.00 0.00 N ATOM 0 H ARG A 19 -4.209 -1.865 3.580 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.966 0.575 4.914 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.080 -0.599 4.221 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.823 -1.766 5.502 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.937 0.078 7.181 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.245 1.219 5.886 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.371 0.641 6.844 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.293 -0.110 5.263 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.218 -1.483 7.889 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.069 -1.719 4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.324 -3.468 4.354 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.526 -3.713 7.866 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.581 -4.590 6.333 1.00 0.00 H new ATOM 284 N ALA A 20 -3.437 -2.047 6.858 1.00 0.00 N ATOM 285 CA ALA A 20 -2.862 -2.459 8.136 1.00 0.00 C ATOM 286 C ALA A 20 -1.424 -1.974 8.291 1.00 0.00 C ATOM 287 O ALA A 20 -1.050 -1.439 9.336 1.00 0.00 O ATOM 288 CB ALA A 20 -2.926 -3.971 8.287 1.00 0.00 C ATOM 0 H ALA A 20 -3.767 -2.818 6.278 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.456 -1.997 8.925 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.493 -4.260 9.245 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.965 -4.297 8.245 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.365 -4.441 7.479 1.00 0.00 H new ATOM 294 N GLU A 21 -0.624 -2.160 7.249 1.00 0.00 N ATOM 295 CA GLU A 21 0.770 -1.743 7.275 1.00 0.00 C ATOM 296 C GLU A 21 0.897 -0.239 7.487 1.00 0.00 C ATOM 297 O GLU A 21 1.690 0.215 8.315 1.00 0.00 O ATOM 298 CB GLU A 21 1.469 -2.154 5.980 1.00 0.00 C ATOM 299 CG GLU A 21 1.664 -3.653 5.855 1.00 0.00 C ATOM 300 CD GLU A 21 2.645 -4.208 6.868 1.00 0.00 C ATOM 301 OE1 GLU A 21 3.286 -3.415 7.593 1.00 0.00 O ATOM 302 OE2 GLU A 21 2.793 -5.442 6.939 1.00 0.00 O ATOM 0 H GLU A 21 -0.918 -2.597 6.375 1.00 0.00 H new ATOM 0 HA GLU A 21 1.253 -2.242 8.115 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.885 -1.798 5.131 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.440 -1.662 5.927 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.702 -4.151 5.978 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.017 -3.886 4.850 1.00 0.00 H new ATOM 309 N CYS A 22 0.121 0.530 6.739 1.00 0.00 N ATOM 310 CA CYS A 22 0.161 1.980 6.849 1.00 0.00 C ATOM 311 C CYS A 22 -0.339 2.453 8.212 1.00 0.00 C ATOM 312 O CYS A 22 0.244 3.360 8.812 1.00 0.00 O ATOM 313 CB CYS A 22 -0.656 2.621 5.733 1.00 0.00 C ATOM 314 SG CYS A 22 -0.084 2.188 4.064 1.00 0.00 S ATOM 0 H CYS A 22 -0.543 0.175 6.051 1.00 0.00 H new ATOM 0 HA CYS A 22 1.201 2.291 6.750 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.698 2.320 5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.624 3.704 5.848 1.00 0.00 H new ATOM 319 N LYS A 23 -1.410 1.840 8.704 1.00 0.00 N ATOM 320 CA LYS A 23 -1.971 2.211 9.999 1.00 0.00 C ATOM 321 C LYS A 23 -0.954 2.010 11.117 1.00 0.00 C ATOM 322 O LYS A 23 -0.822 2.860 12.002 1.00 0.00 O ATOM 323 CB LYS A 23 -3.242 1.415 10.290 1.00 0.00 C ATOM 324 CG LYS A 23 -4.428 1.838 9.437 1.00 0.00 C ATOM 325 CD LYS A 23 -5.691 1.092 9.827 1.00 0.00 C ATOM 326 CE LYS A 23 -6.078 1.370 11.270 1.00 0.00 C ATOM 327 NZ LYS A 23 -7.342 0.690 11.646 1.00 0.00 N ATOM 0 H LYS A 23 -1.906 1.086 8.228 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.227 3.270 9.957 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.044 0.356 10.125 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.501 1.530 11.342 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.590 2.910 9.545 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.205 1.653 8.386 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.507 1.386 9.167 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.540 0.021 9.689 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.277 1.038 11.931 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.187 2.445 11.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.570 0.905 12.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.112 1.025 11.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.231 -0.338 11.532 1.00 0.00 H new ATOM 341 N ARG A 24 -0.225 0.898 11.068 1.00 0.00 N ATOM 342 CA ARG A 24 0.790 0.610 12.077 1.00 0.00 C ATOM 343 C ARG A 24 1.924 1.625 11.991 1.00 0.00 C ATOM 344 O ARG A 24 2.408 2.116 13.012 1.00 0.00 O ATOM 345 CB ARG A 24 1.353 -0.802 11.912 1.00 0.00 C ATOM 346 CG ARG A 24 0.336 -1.908 12.125 1.00 0.00 C ATOM 347 CD ARG A 24 1.014 -3.264 12.231 1.00 0.00 C ATOM 348 NE ARG A 24 1.863 -3.550 11.074 1.00 0.00 N ATOM 349 CZ ARG A 24 2.642 -4.628 10.968 1.00 0.00 C ATOM 350 NH1 ARG A 24 2.702 -5.511 11.954 1.00 0.00 N ATOM 351 NH2 ARG A 24 3.369 -4.816 9.877 1.00 0.00 N ATOM 0 H ARG A 24 -0.317 0.185 10.344 1.00 0.00 H new ATOM 0 HA ARG A 24 0.313 0.679 13.055 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.773 -0.898 10.911 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.174 -0.938 12.616 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.234 -1.712 13.033 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.374 -1.917 11.298 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.617 -3.297 13.139 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.255 -4.041 12.324 1.00 0.00 H new ATOM 0 HE ARG A 24 1.859 -2.884 10.301 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.151 -5.369 12.800 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.299 -6.333 11.867 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.334 -4.136 9.117 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.964 -5.640 9.797 1.00 0.00 H new ATOM 365 N ARG A 25 2.333 1.938 10.763 1.00 0.00 N ATOM 366 CA ARG A 25 3.404 2.903 10.526 1.00 0.00 C ATOM 367 C ARG A 25 3.037 4.267 11.097 1.00 0.00 C ATOM 368 O ARG A 25 3.813 4.873 11.837 1.00 0.00 O ATOM 369 CB ARG A 25 3.688 3.029 9.026 1.00 0.00 C ATOM 370 CG ARG A 25 4.453 1.853 8.442 1.00 0.00 C ATOM 371 CD ARG A 25 4.443 1.882 6.920 1.00 0.00 C ATOM 372 NE ARG A 25 5.283 0.836 6.324 1.00 0.00 N ATOM 373 CZ ARG A 25 5.107 -0.478 6.503 1.00 0.00 C ATOM 374 NH1 ARG A 25 4.147 -0.929 7.301 1.00 0.00 N ATOM 375 NH2 ARG A 25 5.897 -1.342 5.877 1.00 0.00 N ATOM 0 H ARG A 25 1.937 1.535 9.914 1.00 0.00 H new ATOM 0 HA ARG A 25 4.301 2.542 11.029 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.742 3.134 8.495 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.256 3.943 8.849 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.482 1.873 8.801 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.011 0.920 8.792 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.419 1.764 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.788 2.858 6.578 1.00 0.00 H new ATOM 0 HE ARG A 25 6.057 1.133 5.730 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.535 -0.272 7.785 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.021 -1.933 7.431 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.636 -1.003 5.261 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.765 -2.344 6.012 1.00 0.00 H new ATOM 389 N GLY A 26 1.848 4.741 10.752 1.00 0.00 N ATOM 390 CA GLY A 26 1.393 6.026 11.240 1.00 0.00 C ATOM 391 C GLY A 26 0.582 6.775 10.208 1.00 0.00 C ATOM 392 O GLY A 26 0.740 7.986 10.041 1.00 0.00 O ATOM 0 H GLY A 26 1.190 4.257 10.142 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.790 5.879 12.136 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.254 6.628 11.530 1.00 0.00 H new ATOM 396 N TYR A 27 -0.287 6.060 9.506 1.00 0.00 N ATOM 397 CA TYR A 27 -1.119 6.671 8.480 1.00 0.00 C ATOM 398 C TYR A 27 -2.586 6.370 8.729 1.00 0.00 C ATOM 399 O TYR A 27 -2.926 5.350 9.331 1.00 0.00 O ATOM 400 CB TYR A 27 -0.711 6.189 7.087 1.00 0.00 C ATOM 401 CG TYR A 27 0.730 6.492 6.747 1.00 0.00 C ATOM 402 CD1 TYR A 27 1.740 5.591 7.059 1.00 0.00 C ATOM 403 CD2 TYR A 27 1.081 7.685 6.134 1.00 0.00 C ATOM 404 CE1 TYR A 27 3.058 5.872 6.769 1.00 0.00 C ATOM 405 CE2 TYR A 27 2.398 7.972 5.837 1.00 0.00 C ATOM 406 CZ TYR A 27 3.382 7.062 6.158 1.00 0.00 C ATOM 407 OH TYR A 27 4.697 7.347 5.872 1.00 0.00 O ATOM 0 H TYR A 27 -0.433 5.058 9.628 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.971 7.750 8.528 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.874 5.113 7.020 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.358 6.656 6.345 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.489 4.655 7.536 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.312 8.401 5.885 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.832 5.162 7.020 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.656 8.904 5.356 1.00 0.00 H new ATOM 0 HH TYR A 27 4.755 8.225 5.440 1.00 0.00 H new ATOM 417 N LYS A 28 -3.441 7.276 8.272 1.00 0.00 N ATOM 418 CA LYS A 28 -4.887 7.151 8.438 1.00 0.00 C ATOM 419 C LYS A 28 -5.411 5.853 7.829 1.00 0.00 C ATOM 420 O LYS A 28 -6.316 5.224 8.375 1.00 0.00 O ATOM 421 CB LYS A 28 -5.586 8.353 7.802 1.00 0.00 C ATOM 422 CG LYS A 28 -5.116 9.680 8.371 1.00 0.00 C ATOM 423 CD LYS A 28 -5.782 10.859 7.685 1.00 0.00 C ATOM 424 CE LYS A 28 -5.279 12.182 8.244 1.00 0.00 C ATOM 425 NZ LYS A 28 -5.578 12.328 9.694 1.00 0.00 N ATOM 0 H LYS A 28 -3.153 8.119 7.775 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.105 7.126 9.506 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.410 8.342 6.726 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.662 8.261 7.950 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.331 9.713 9.439 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.035 9.759 8.261 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.586 10.817 6.614 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.862 10.795 7.814 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.203 12.255 8.087 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.738 13.005 7.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.406 13.311 9.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.574 12.084 9.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.964 11.691 10.241 1.00 0.00 H new ATOM 439 N GLY A 29 -4.833 5.453 6.707 1.00 0.00 N ATOM 440 CA GLY A 29 -5.253 4.229 6.058 1.00 0.00 C ATOM 441 C GLY A 29 -4.297 3.816 4.962 1.00 0.00 C ATOM 442 O GLY A 29 -3.142 4.236 4.957 1.00 0.00 O ATOM 0 H GLY A 29 -4.081 5.954 6.234 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.324 3.432 6.798 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.250 4.364 5.638 1.00 0.00 H new ATOM 446 N GLY A 30 -4.778 3.009 4.031 1.00 0.00 N ATOM 447 CA GLY A 30 -3.956 2.549 2.930 1.00 0.00 C ATOM 448 C GLY A 30 -4.781 1.818 1.896 1.00 0.00 C ATOM 449 O GLY A 30 -5.772 1.173 2.237 1.00 0.00 O ATOM 0 H GLY A 30 -5.736 2.660 4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.458 3.400 2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.175 1.889 3.308 1.00 0.00 H new ATOM 453 N HIS A 31 -4.397 1.921 0.631 1.00 0.00 N ATOM 454 CA HIS A 31 -5.142 1.265 -0.436 1.00 0.00 C ATOM 455 C HIS A 31 -4.252 0.961 -1.634 1.00 0.00 C ATOM 456 O HIS A 31 -3.387 1.759 -1.999 1.00 0.00 O ATOM 457 CB HIS A 31 -6.327 2.137 -0.881 1.00 0.00 C ATOM 458 CG HIS A 31 -5.943 3.357 -1.679 1.00 0.00 C ATOM 459 ND1 HIS A 31 -5.103 4.343 -1.202 1.00 0.00 N ATOM 460 CD2 HIS A 31 -6.288 3.737 -2.933 1.00 0.00 C ATOM 461 CE1 HIS A 31 -4.952 5.274 -2.128 1.00 0.00 C ATOM 462 NE2 HIS A 31 -5.658 4.929 -3.185 1.00 0.00 N ATOM 0 H HIS A 31 -3.581 2.448 0.320 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.517 0.321 -0.039 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.006 1.528 -1.478 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.879 2.456 0.003 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.667 4.352 -0.280 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.938 3.201 -3.609 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.351 6.167 -2.034 1.00 0.00 H new ATOM 471 N CYS A 32 -4.489 -0.183 -2.248 1.00 0.00 N ATOM 472 CA CYS A 32 -3.742 -0.590 -3.421 1.00 0.00 C ATOM 473 C CYS A 32 -4.410 -0.008 -4.662 1.00 0.00 C ATOM 474 O CYS A 32 -5.633 -0.084 -4.802 1.00 0.00 O ATOM 475 CB CYS A 32 -3.700 -2.115 -3.513 1.00 0.00 C ATOM 476 SG CYS A 32 -3.401 -2.948 -1.919 1.00 0.00 S ATOM 0 H CYS A 32 -5.200 -0.851 -1.950 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.719 -0.220 -3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.645 -2.470 -3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.918 -2.405 -4.215 1.00 0.00 H new ATOM 481 N GLY A 33 -3.626 0.584 -5.547 1.00 0.00 N ATOM 482 CA GLY A 33 -4.187 1.172 -6.744 1.00 0.00 C ATOM 483 C GLY A 33 -3.126 1.617 -7.725 1.00 0.00 C ATOM 484 O GLY A 33 -2.102 0.945 -7.884 1.00 0.00 O ATOM 0 H GLY A 33 -2.613 0.668 -5.459 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.843 0.448 -7.227 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.804 2.027 -6.469 1.00 0.00 H new ATOM 488 N SER A 34 -3.374 2.747 -8.383 1.00 0.00 N ATOM 489 CA SER A 34 -2.449 3.302 -9.365 1.00 0.00 C ATOM 490 C SER A 34 -2.211 2.311 -10.512 1.00 0.00 C ATOM 491 O SER A 34 -3.144 1.631 -10.953 1.00 0.00 O ATOM 492 CB SER A 34 -1.131 3.683 -8.684 1.00 0.00 C ATOM 493 OG SER A 34 -1.345 4.611 -7.634 1.00 0.00 O ATOM 0 H SER A 34 -4.220 3.302 -8.250 1.00 0.00 H new ATOM 0 HA SER A 34 -2.890 4.202 -9.793 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.651 2.788 -8.289 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.450 4.112 -9.419 1.00 0.00 H new ATOM 0 HG SER A 34 -0.712 4.434 -6.907 1.00 0.00 H new ATOM 499 N PHE A 35 -0.973 2.231 -10.996 1.00 0.00 N ATOM 500 CA PHE A 35 -0.631 1.327 -12.086 1.00 0.00 C ATOM 501 C PHE A 35 -0.890 -0.123 -11.687 1.00 0.00 C ATOM 502 O PHE A 35 -0.415 -0.582 -10.645 1.00 0.00 O ATOM 503 CB PHE A 35 0.838 1.506 -12.482 1.00 0.00 C ATOM 504 CG PHE A 35 1.293 0.572 -13.567 1.00 0.00 C ATOM 505 CD1 PHE A 35 0.620 0.511 -14.777 1.00 0.00 C ATOM 506 CD2 PHE A 35 2.395 -0.244 -13.376 1.00 0.00 C ATOM 507 CE1 PHE A 35 1.037 -0.349 -15.774 1.00 0.00 C ATOM 508 CE2 PHE A 35 2.817 -1.106 -14.369 1.00 0.00 C ATOM 509 CZ PHE A 35 2.136 -1.158 -15.569 1.00 0.00 C ATOM 0 H PHE A 35 -0.190 2.784 -10.648 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.262 1.569 -12.941 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.993 2.533 -12.812 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.463 1.356 -11.601 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.240 1.143 -14.942 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.931 -0.206 -12.439 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.504 -0.388 -16.712 1.00 0.00 H new ATOM 0 HE2 PHE A 35 3.678 -1.738 -14.207 1.00 0.00 H new ATOM 0 HZ PHE A 35 2.463 -1.832 -16.347 1.00 0.00 H new ATOM 519 N ALA A 36 -1.652 -0.824 -12.530 1.00 0.00 N ATOM 520 CA ALA A 36 -2.008 -2.229 -12.318 1.00 0.00 C ATOM 521 C ALA A 36 -2.799 -2.436 -11.028 1.00 0.00 C ATOM 522 O ALA A 36 -3.015 -3.575 -10.606 1.00 0.00 O ATOM 523 CB ALA A 36 -0.759 -3.102 -12.324 1.00 0.00 C ATOM 0 H ALA A 36 -2.042 -0.429 -13.386 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.654 -2.526 -13.144 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.042 -4.143 -12.165 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.253 -3.006 -13.284 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.088 -2.783 -11.527 1.00 0.00 H new ATOM 529 N ASN A 37 -3.233 -1.332 -10.416 1.00 0.00 N ATOM 530 CA ASN A 37 -4.002 -1.360 -9.173 1.00 0.00 C ATOM 531 C ASN A 37 -3.312 -2.251 -8.135 1.00 0.00 C ATOM 532 O ASN A 37 -3.931 -3.111 -7.509 1.00 0.00 O ATOM 533 CB ASN A 37 -5.440 -1.825 -9.438 1.00 0.00 C ATOM 534 CG ASN A 37 -6.406 -1.420 -8.334 1.00 0.00 C ATOM 535 OD1 ASN A 37 -6.309 -1.882 -7.200 1.00 0.00 O ATOM 536 ND2 ASN A 37 -7.349 -0.552 -8.661 1.00 0.00 N ATOM 0 H ASN A 37 -3.060 -0.391 -10.771 1.00 0.00 H new ATOM 0 HA ASN A 37 -4.048 -0.349 -8.769 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.783 -1.408 -10.385 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.452 -2.910 -9.545 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.025 -0.246 -7.961 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.400 -0.189 -9.613 1.00 0.00 H new ATOM 543 N VAL A 38 -2.013 -2.050 -7.973 1.00 0.00 N ATOM 544 CA VAL A 38 -1.233 -2.837 -7.027 1.00 0.00 C ATOM 545 C VAL A 38 -0.461 -1.950 -6.060 1.00 0.00 C ATOM 546 O VAL A 38 -0.252 -2.324 -4.911 1.00 0.00 O ATOM 547 CB VAL A 38 -0.250 -3.798 -7.734 1.00 0.00 C ATOM 548 CG1 VAL A 38 -0.998 -4.944 -8.395 1.00 0.00 C ATOM 549 CG2 VAL A 38 0.602 -3.059 -8.756 1.00 0.00 C ATOM 0 H VAL A 38 -1.476 -1.349 -8.484 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.954 -3.432 -6.467 1.00 0.00 H new ATOM 0 HB VAL A 38 0.415 -4.211 -6.975 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.286 -5.608 -8.886 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.552 -5.501 -7.639 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.693 -4.546 -9.134 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.284 -3.761 -9.237 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.044 -2.606 -9.509 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.177 -2.280 -8.255 1.00 0.00 H new ATOM 559 N ASN A 39 -0.037 -0.780 -6.526 1.00 0.00 N ATOM 560 CA ASN A 39 0.720 0.153 -5.692 1.00 0.00 C ATOM 561 C ASN A 39 -0.011 0.456 -4.391 1.00 0.00 C ATOM 562 O ASN A 39 -1.160 0.893 -4.399 1.00 0.00 O ATOM 563 CB ASN A 39 0.994 1.451 -6.449 1.00 0.00 C ATOM 564 CG ASN A 39 2.208 1.355 -7.349 1.00 0.00 C ATOM 565 OD1 ASN A 39 3.339 1.243 -6.876 1.00 0.00 O ATOM 566 ND2 ASN A 39 1.984 1.398 -8.650 1.00 0.00 N ATOM 0 H ASN A 39 -0.204 -0.453 -7.478 1.00 0.00 H new ATOM 0 HA ASN A 39 1.669 -0.324 -5.447 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.121 1.709 -7.049 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.140 2.261 -5.734 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.764 1.338 -9.304 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.031 1.492 -9.001 1.00 0.00 H new ATOM 573 N CYS A 40 0.667 0.215 -3.281 1.00 0.00 N ATOM 574 CA CYS A 40 0.098 0.453 -1.966 1.00 0.00 C ATOM 575 C CYS A 40 0.342 1.889 -1.525 1.00 0.00 C ATOM 576 O CYS A 40 1.472 2.264 -1.191 1.00 0.00 O ATOM 577 CB CYS A 40 0.703 -0.525 -0.951 1.00 0.00 C ATOM 578 SG CYS A 40 0.368 -0.120 0.795 1.00 0.00 S ATOM 0 H CYS A 40 1.620 -0.148 -3.266 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.979 0.291 -2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.320 -1.524 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.782 -0.560 -1.101 1.00 0.00 H new ATOM 583 N TRP A 41 -0.716 2.686 -1.513 1.00 0.00 N ATOM 584 CA TRP A 41 -0.608 4.071 -1.095 1.00 0.00 C ATOM 585 C TRP A 41 -1.384 4.302 0.189 1.00 0.00 C ATOM 586 O TRP A 41 -2.606 4.127 0.236 1.00 0.00 O ATOM 587 CB TRP A 41 -1.115 5.036 -2.171 1.00 0.00 C ATOM 588 CG TRP A 41 -0.272 5.074 -3.402 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.226 4.154 -4.407 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.654 6.097 -3.749 1.00 0.00 C ATOM 591 NE1 TRP A 41 0.674 4.554 -5.365 1.00 0.00 N ATOM 592 CE2 TRP A 41 1.231 5.744 -4.982 1.00 0.00 C ATOM 593 CE3 TRP A 41 1.049 7.279 -3.134 1.00 0.00 C ATOM 594 CZ2 TRP A 41 2.185 6.538 -5.610 1.00 0.00 C ATOM 595 CZ3 TRP A 41 1.991 8.065 -3.751 1.00 0.00 C ATOM 596 CH2 TRP A 41 2.554 7.695 -4.980 1.00 0.00 C ATOM 0 H TRP A 41 -1.655 2.397 -1.787 1.00 0.00 H new ATOM 0 HA TRP A 41 0.451 4.270 -0.928 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.131 4.753 -2.448 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.167 6.039 -1.748 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.810 3.246 -4.445 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.892 4.046 -6.223 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.622 7.574 -2.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.617 6.252 -6.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.304 8.985 -3.280 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.293 8.335 -5.438 1.00 0.00 H new ATOM 607 N CYS A 42 -0.667 4.709 1.216 1.00 0.00 N ATOM 608 CA CYS A 42 -1.260 4.995 2.503 1.00 0.00 C ATOM 609 C CYS A 42 -2.056 6.282 2.413 1.00 0.00 C ATOM 610 O CYS A 42 -1.577 7.263 1.844 1.00 0.00 O ATOM 611 CB CYS A 42 -0.171 5.138 3.561 1.00 0.00 C ATOM 612 SG CYS A 42 1.042 3.787 3.555 1.00 0.00 S ATOM 0 H CYS A 42 0.343 4.850 1.181 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.920 4.175 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.351 6.082 3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.638 5.190 4.545 1.00 0.00 H new ATOM 617 N GLU A 43 -3.259 6.283 2.967 1.00 0.00 N ATOM 618 CA GLU A 43 -4.093 7.471 2.935 1.00 0.00 C ATOM 619 C GLU A 43 -3.435 8.583 3.736 1.00 0.00 C ATOM 620 O GLU A 43 -3.161 8.428 4.928 1.00 0.00 O ATOM 621 CB GLU A 43 -5.492 7.173 3.479 1.00 0.00 C ATOM 622 CG GLU A 43 -6.263 6.159 2.648 1.00 0.00 C ATOM 623 CD GLU A 43 -7.742 6.146 2.972 1.00 0.00 C ATOM 624 OE1 GLU A 43 -8.387 7.210 2.868 1.00 0.00 O ATOM 625 OE2 GLU A 43 -8.277 5.072 3.317 1.00 0.00 O ATOM 0 H GLU A 43 -3.675 5.481 3.440 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.200 7.793 1.899 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.405 6.803 4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.061 8.102 3.524 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.128 6.384 1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.849 5.165 2.818 1.00 0.00 H new ATOM 632 N THR A 44 -3.163 9.690 3.068 1.00 0.00 N ATOM 633 CA THR A 44 -2.516 10.830 3.694 1.00 0.00 C ATOM 634 C THR A 44 -2.939 12.111 2.985 1.00 0.00 C ATOM 635 O THR A 44 -2.721 12.203 1.761 1.00 0.00 O ATOM 636 CB THR A 44 -0.978 10.699 3.632 1.00 0.00 C ATOM 637 OG1 THR A 44 -0.568 9.438 4.173 1.00 0.00 O ATOM 638 CG2 THR A 44 -0.299 11.825 4.398 1.00 0.00 C ATOM 639 OXT THR A 44 -3.504 13.008 3.644 1.00 0.00 O ATOM 0 H THR A 44 -3.383 9.824 2.081 1.00 0.00 H new ATOM 0 HA THR A 44 -2.821 10.862 4.740 1.00 0.00 H new ATOM 0 HB THR A 44 -0.679 10.762 2.586 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.408 9.365 4.128 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.783 11.706 4.337 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.584 12.784 3.964 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.609 11.793 5.443 1.00 0.00 H new