USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 11 ASN : amide:sc= 0.2 K(o=-0.91,f=-7.4!) USER MOD Set 1.2: A 43 HIS : no HD1:sc= -1.11 K(o=-0.91,f=-1.6) USER MOD Single : A 1 VAL N :NH3+ -127:sc= -0.0655 (180deg=-0.497) USER MOD Single : A 5 TYR OH : rot -81:sc= 1.18 USER MOD Single : A 8 GLN : amide:sc= 0.963 K(o=0.96,f=0) USER MOD Single : A 14 TYR OH : rot 30:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.471 X(o=-0.47,f=-0.0056) USER MOD Single : A 20 SER OG : rot -50:sc= 1.29 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0387 USER MOD Single : A 25 THR OG1 : rot 64:sc= 1.31 USER MOD Single : A 28 LYS NZ :NH3+ -141:sc= 0.0122 (180deg=-0.321) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0278 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HE2:sc= 0.149 F(o=-1.2,f=0.15) USER MOD Single : A 40 LYS NZ :NH3+ -164:sc= -0.0109 (180deg=-0.139) USER MOD Single : A 50 ASN : amide:sc= 1.02 K(o=1,f=-3.3!) USER MOD Single : A 55 ASN : amide:sc= 0.331 K(o=0.33,f=-4!) USER MOD Single : A 64 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0177) USER MOD Single : A 66 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.069) USER MOD Single : A 67 SER OG : rot 4:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.153 11.736 5.963 1.00 0.00 N ATOM 2 CA VAL A 1 6.813 10.510 5.197 1.00 0.00 C ATOM 3 C VAL A 1 5.743 9.741 5.923 1.00 0.00 C ATOM 4 O VAL A 1 5.409 10.048 7.069 1.00 0.00 O ATOM 5 CB VAL A 1 8.052 9.634 4.945 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.092 10.440 4.135 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.649 9.049 6.247 1.00 0.00 C ATOM 0 H1 VAL A 1 7.079 12.566 5.340 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.493 11.841 6.760 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.125 11.660 6.326 1.00 0.00 H new ATOM 0 HA VAL A 1 6.434 10.809 4.220 1.00 0.00 H new ATOM 0 HB VAL A 1 7.744 8.767 4.360 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.971 9.822 3.955 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.658 10.740 3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.382 11.328 4.697 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.520 8.440 6.006 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.946 9.863 6.909 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.901 8.432 6.745 1.00 0.00 H new ATOM 19 N ARG A 2 5.182 8.701 5.266 1.00 0.00 N ATOM 20 CA ARG A 2 4.303 7.762 5.915 1.00 0.00 C ATOM 21 C ARG A 2 5.080 6.487 6.054 1.00 0.00 C ATOM 22 O ARG A 2 6.021 6.234 5.298 1.00 0.00 O ATOM 23 CB ARG A 2 3.021 7.364 5.137 1.00 0.00 C ATOM 24 CG ARG A 2 2.074 8.507 4.736 1.00 0.00 C ATOM 25 CD ARG A 2 2.407 9.146 3.378 1.00 0.00 C ATOM 26 NE ARG A 2 1.142 9.643 2.734 1.00 0.00 N ATOM 27 CZ ARG A 2 0.519 10.815 3.073 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.996 11.606 4.074 1.00 0.00 N ATOM 29 NH2 ARG A 2 -0.592 11.196 2.376 1.00 0.00 N ATOM 0 H ARG A 2 5.338 8.509 4.277 1.00 0.00 H new ATOM 0 HA ARG A 2 3.980 8.249 6.835 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.322 6.838 4.231 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.460 6.655 5.746 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.053 8.126 4.706 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.104 9.278 5.506 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.107 9.971 3.514 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.895 8.417 2.731 1.00 0.00 H new ATOM 0 HE ARG A 2 0.722 9.073 2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.833 11.330 4.588 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.516 12.475 4.310 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.944 10.611 1.618 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.070 12.065 2.614 1.00 0.00 H new ATOM 43 N ASP A 3 4.638 5.628 6.994 1.00 0.00 N ATOM 44 CA ASP A 3 4.978 4.237 7.042 1.00 0.00 C ATOM 45 C ASP A 3 3.583 3.735 7.194 1.00 0.00 C ATOM 46 O ASP A 3 2.880 4.204 8.091 1.00 0.00 O ATOM 47 CB ASP A 3 5.812 3.828 8.282 1.00 0.00 C ATOM 48 CG ASP A 3 7.151 4.566 8.263 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.888 4.426 7.252 1.00 0.00 O ATOM 50 OD2 ASP A 3 7.452 5.284 9.254 1.00 0.00 O ATOM 0 H ASP A 3 4.018 5.915 7.752 1.00 0.00 H new ATOM 0 HA ASP A 3 5.586 3.883 6.210 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.266 4.066 9.195 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.978 2.751 8.282 1.00 0.00 H new ATOM 55 N GLY A 4 3.078 2.892 6.272 1.00 0.00 N ATOM 56 CA GLY A 4 1.711 2.478 6.391 1.00 0.00 C ATOM 57 C GLY A 4 1.591 1.270 5.550 1.00 0.00 C ATOM 58 O GLY A 4 2.563 0.846 4.925 1.00 0.00 O ATOM 0 H GLY A 4 3.590 2.510 5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.455 2.261 7.428 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.033 3.261 6.052 1.00 0.00 H new ATOM 62 N TYR A 5 0.348 0.756 5.425 1.00 0.00 N ATOM 63 CA TYR A 5 0.015 -0.207 4.411 1.00 0.00 C ATOM 64 C TYR A 5 -0.170 0.617 3.170 1.00 0.00 C ATOM 65 O TYR A 5 -0.762 1.690 3.240 1.00 0.00 O ATOM 66 CB TYR A 5 -1.313 -0.945 4.677 1.00 0.00 C ATOM 67 CG TYR A 5 -1.169 -2.014 5.714 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.526 -3.218 5.390 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.738 -1.867 6.992 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.481 -4.271 6.306 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.712 -2.927 7.907 1.00 0.00 C ATOM 72 CZ TYR A 5 -1.105 -4.138 7.552 1.00 0.00 C ATOM 73 OH TYR A 5 -1.249 -5.262 8.390 1.00 0.00 O ATOM 0 H TYR A 5 -0.432 1.010 6.031 1.00 0.00 H new ATOM 0 HA TYR A 5 0.791 -0.971 4.358 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.067 -0.227 5.000 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.672 -1.388 3.748 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.061 -3.332 4.422 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.198 -0.930 7.270 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.034 -5.186 6.054 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.159 -2.811 8.883 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.027 -5.786 8.104 1.00 0.00 H new ATOM 83 N ILE A 6 0.371 0.168 2.022 1.00 0.00 N ATOM 84 CA ILE A 6 0.228 0.846 0.762 1.00 0.00 C ATOM 85 C ILE A 6 -1.001 0.267 0.128 1.00 0.00 C ATOM 86 O ILE A 6 -1.331 -0.924 0.306 1.00 0.00 O ATOM 87 CB ILE A 6 1.465 0.811 -0.149 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.342 1.802 -1.337 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.790 -0.629 -0.591 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.564 1.886 -2.250 1.00 0.00 C ATOM 0 H ILE A 6 0.923 -0.688 1.964 1.00 0.00 H new ATOM 0 HA ILE A 6 0.125 1.918 0.932 1.00 0.00 H new ATOM 0 HB ILE A 6 2.319 1.157 0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.479 1.516 -1.939 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.138 2.796 -0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.670 -0.622 -1.234 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.988 -1.243 0.287 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.943 -1.041 -1.139 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.374 2.606 -3.046 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.430 2.206 -1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.761 0.906 -2.685 1.00 0.00 H new ATOM 102 N ALA A 7 -1.681 1.165 -0.616 1.00 0.00 N ATOM 103 CA ALA A 7 -2.894 0.940 -1.306 1.00 0.00 C ATOM 104 C ALA A 7 -2.667 1.470 -2.673 1.00 0.00 C ATOM 105 O ALA A 7 -1.605 2.014 -2.964 1.00 0.00 O ATOM 106 CB ALA A 7 -4.054 1.769 -0.748 1.00 0.00 C ATOM 0 H ALA A 7 -1.344 2.120 -0.736 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.148 -0.118 -1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.960 1.556 -1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.214 1.513 0.299 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.816 2.829 -0.830 1.00 0.00 H new ATOM 112 N GLN A 8 -3.715 1.400 -3.511 1.00 0.00 N ATOM 113 CA GLN A 8 -3.818 2.227 -4.679 1.00 0.00 C ATOM 114 C GLN A 8 -4.465 3.490 -4.153 1.00 0.00 C ATOM 115 O GLN A 8 -5.219 3.349 -3.186 1.00 0.00 O ATOM 116 CB GLN A 8 -4.706 1.563 -5.748 1.00 0.00 C ATOM 117 CG GLN A 8 -4.064 0.260 -6.252 1.00 0.00 C ATOM 118 CD GLN A 8 -5.092 -0.588 -6.993 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.098 -0.638 -8.227 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.979 -1.272 -6.210 1.00 0.00 N ATOM 0 H GLN A 8 -4.501 0.764 -3.380 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.857 2.405 -5.161 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.691 1.352 -5.331 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.854 2.248 -6.583 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.229 0.491 -6.914 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.658 -0.302 -5.411 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.928 -1.194 -5.194 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.692 -1.860 -6.641 1.00 0.00 H new ATOM 129 N PRO A 9 -4.233 4.700 -4.668 1.00 0.00 N ATOM 130 CA PRO A 9 -4.395 5.915 -3.874 1.00 0.00 C ATOM 131 C PRO A 9 -5.813 6.298 -3.550 1.00 0.00 C ATOM 132 O PRO A 9 -6.005 7.329 -2.911 1.00 0.00 O ATOM 133 CB PRO A 9 -3.797 7.021 -4.752 1.00 0.00 C ATOM 134 CG PRO A 9 -2.704 6.309 -5.545 1.00 0.00 C ATOM 135 CD PRO A 9 -3.328 4.936 -5.803 1.00 0.00 C ATOM 0 HA PRO A 9 -3.920 5.760 -2.905 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.548 7.458 -5.410 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.389 7.833 -4.150 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.470 6.830 -6.473 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.775 6.234 -4.979 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.871 4.922 -6.748 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.563 4.162 -5.864 1.00 0.00 H new ATOM 143 N GLU A 10 -6.811 5.508 -3.993 1.00 0.00 N ATOM 144 CA GLU A 10 -8.221 5.813 -3.944 1.00 0.00 C ATOM 145 C GLU A 10 -8.816 5.213 -2.694 1.00 0.00 C ATOM 146 O GLU A 10 -10.032 5.042 -2.605 1.00 0.00 O ATOM 147 CB GLU A 10 -8.987 5.219 -5.158 1.00 0.00 C ATOM 148 CG GLU A 10 -8.595 5.790 -6.537 1.00 0.00 C ATOM 149 CD GLU A 10 -7.226 5.285 -6.994 1.00 0.00 C ATOM 150 OE1 GLU A 10 -7.054 4.040 -7.085 1.00 0.00 O ATOM 151 OE2 GLU A 10 -6.332 6.136 -7.245 1.00 0.00 O ATOM 0 H GLU A 10 -6.626 4.597 -4.413 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.319 6.899 -3.958 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.828 4.141 -5.173 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.054 5.382 -5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.349 5.512 -7.273 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.583 6.879 -6.489 1.00 0.00 H new ATOM 158 N ASN A 11 -7.943 4.896 -1.709 1.00 0.00 N ATOM 159 CA ASN A 11 -8.238 4.277 -0.435 1.00 0.00 C ATOM 160 C ASN A 11 -8.718 2.880 -0.677 1.00 0.00 C ATOM 161 O ASN A 11 -9.845 2.518 -0.364 1.00 0.00 O ATOM 162 CB ASN A 11 -9.223 5.042 0.488 1.00 0.00 C ATOM 163 CG ASN A 11 -9.184 4.424 1.893 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.119 3.999 2.355 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.347 4.396 2.597 1.00 0.00 N ATOM 0 H ASN A 11 -6.946 5.088 -1.811 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.301 4.292 0.122 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.952 6.097 0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.234 4.990 0.083 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.362 4.014 3.543 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.205 4.757 2.179 1.00 0.00 H new ATOM 172 N CYS A 12 -7.851 2.063 -1.275 1.00 0.00 N ATOM 173 CA CYS A 12 -8.185 0.702 -1.597 1.00 0.00 C ATOM 174 C CYS A 12 -7.152 -0.081 -0.881 1.00 0.00 C ATOM 175 O CYS A 12 -6.800 0.243 0.250 1.00 0.00 O ATOM 176 CB CYS A 12 -8.196 0.447 -3.118 1.00 0.00 C ATOM 177 SG CYS A 12 -9.505 1.419 -3.915 1.00 0.00 S ATOM 0 H CYS A 12 -6.906 2.337 -1.543 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.194 0.426 -1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.228 0.711 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.352 -0.614 -3.314 1.00 0.00 H new ATOM 182 N VAL A 13 -6.609 -1.109 -1.536 1.00 0.00 N ATOM 183 CA VAL A 13 -5.405 -1.739 -1.122 1.00 0.00 C ATOM 184 C VAL A 13 -4.727 -1.881 -2.437 1.00 0.00 C ATOM 185 O VAL A 13 -5.290 -1.554 -3.488 1.00 0.00 O ATOM 186 CB VAL A 13 -5.527 -3.057 -0.368 1.00 0.00 C ATOM 187 CG1 VAL A 13 -5.643 -2.708 1.123 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.713 -3.904 -0.850 1.00 0.00 C ATOM 0 H VAL A 13 -7.018 -1.515 -2.378 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.879 -1.162 -0.362 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.649 -3.675 -0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.733 -3.625 1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.754 -2.163 1.439 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.525 -2.088 1.284 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.753 -4.832 -0.279 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.640 -3.348 -0.705 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.590 -4.134 -1.908 1.00 0.00 H new ATOM 198 N TYR A 14 -3.473 -2.329 -2.356 1.00 0.00 N ATOM 199 CA TYR A 14 -2.600 -2.677 -3.412 1.00 0.00 C ATOM 200 C TYR A 14 -2.360 -4.033 -2.889 1.00 0.00 C ATOM 201 O TYR A 14 -2.243 -4.152 -1.672 1.00 0.00 O ATOM 202 CB TYR A 14 -1.279 -1.861 -3.377 1.00 0.00 C ATOM 203 CG TYR A 14 -0.840 -1.242 -4.682 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.295 -1.664 -5.949 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.150 -0.249 -4.629 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.825 -1.055 -7.121 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.636 0.348 -5.796 1.00 0.00 C ATOM 208 CZ TYR A 14 0.132 -0.037 -7.042 1.00 0.00 C ATOM 209 OH TYR A 14 0.589 0.621 -8.203 1.00 0.00 O ATOM 0 H TYR A 14 -3.027 -2.460 -1.448 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.959 -2.542 -4.432 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.388 -1.065 -2.640 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.482 -2.515 -3.024 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.015 -2.466 -6.017 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.543 0.059 -3.671 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.201 -1.371 -8.083 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.402 1.107 -5.735 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.124 0.631 -8.875 1.00 0.00 H new ATOM 219 N HIS A 15 -2.314 -5.074 -3.738 1.00 0.00 N ATOM 220 CA HIS A 15 -2.231 -6.413 -3.231 1.00 0.00 C ATOM 221 C HIS A 15 -0.776 -6.686 -3.045 1.00 0.00 C ATOM 222 O HIS A 15 0.075 -5.818 -3.232 1.00 0.00 O ATOM 223 CB HIS A 15 -2.918 -7.468 -4.129 1.00 0.00 C ATOM 224 CG HIS A 15 -4.418 -7.395 -4.014 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.174 -6.381 -4.541 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.257 -8.191 -3.310 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.434 -6.559 -4.163 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.510 -7.651 -3.415 1.00 0.00 N ATOM 0 H HIS A 15 -2.334 -4.996 -4.755 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.779 -6.492 -2.292 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.623 -7.312 -5.167 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.578 -8.465 -3.847 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.988 -9.085 -2.767 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.263 -5.918 -4.423 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.358 -8.025 -2.990 1.00 0.00 H new ATOM 237 N CYS A 16 -0.466 -7.901 -2.609 1.00 0.00 N ATOM 238 CA CYS A 16 0.812 -8.279 -2.142 1.00 0.00 C ATOM 239 C CYS A 16 0.665 -9.713 -2.482 1.00 0.00 C ATOM 240 O CYS A 16 -0.418 -10.139 -2.899 1.00 0.00 O ATOM 241 CB CYS A 16 0.967 -8.079 -0.614 1.00 0.00 C ATOM 242 SG CYS A 16 2.643 -8.388 -0.003 1.00 0.00 S ATOM 0 H CYS A 16 -1.144 -8.663 -2.580 1.00 0.00 H new ATOM 0 HA CYS A 16 1.668 -7.738 -2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.680 -7.059 -0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.274 -8.743 -0.098 1.00 0.00 H new ATOM 247 N PHE A 17 1.738 -10.490 -2.330 1.00 0.00 N ATOM 248 CA PHE A 17 1.778 -11.858 -2.665 1.00 0.00 C ATOM 249 C PHE A 17 2.592 -12.268 -1.480 1.00 0.00 C ATOM 250 O PHE A 17 3.458 -11.461 -1.120 1.00 0.00 O ATOM 251 CB PHE A 17 2.574 -12.090 -3.973 1.00 0.00 C ATOM 252 CG PHE A 17 1.991 -11.233 -5.079 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.744 -11.549 -5.650 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.625 -10.032 -5.468 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.149 -10.695 -6.585 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.025 -9.172 -6.396 1.00 0.00 C ATOM 257 CZ PHE A 17 0.790 -9.509 -6.960 1.00 0.00 C ATOM 0 H PHE A 17 2.620 -10.142 -1.954 1.00 0.00 H new ATOM 0 HA PHE A 17 0.827 -12.363 -2.836 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.624 -11.841 -3.821 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.533 -13.142 -4.254 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.241 -12.461 -5.363 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.584 -9.774 -5.044 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.807 -10.952 -7.018 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.514 -8.251 -6.676 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.331 -8.853 -7.685 1.00 0.00 H new ATOM 267 N PRO A 18 2.407 -13.400 -0.814 1.00 0.00 N ATOM 268 CA PRO A 18 3.295 -13.871 0.247 1.00 0.00 C ATOM 269 C PRO A 18 4.572 -14.409 -0.368 1.00 0.00 C ATOM 270 O PRO A 18 4.852 -15.602 -0.287 1.00 0.00 O ATOM 271 CB PRO A 18 2.479 -14.973 0.957 1.00 0.00 C ATOM 272 CG PRO A 18 1.460 -15.446 -0.088 1.00 0.00 C ATOM 273 CD PRO A 18 1.166 -14.171 -0.875 1.00 0.00 C ATOM 0 HA PRO A 18 3.601 -13.093 0.947 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.121 -15.792 1.282 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.982 -14.585 1.846 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.869 -16.230 -0.726 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.561 -15.850 0.378 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.891 -14.397 -1.905 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.335 -13.618 -0.437 1.00 0.00 H new ATOM 281 N GLY A 19 5.346 -13.526 -1.012 1.00 0.00 N ATOM 282 CA GLY A 19 6.481 -13.842 -1.822 1.00 0.00 C ATOM 283 C GLY A 19 6.490 -12.610 -2.646 1.00 0.00 C ATOM 284 O GLY A 19 6.250 -12.629 -3.850 1.00 0.00 O ATOM 0 H GLY A 19 5.169 -12.523 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.395 -13.974 -1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.344 -14.748 -2.412 1.00 0.00 H new ATOM 288 N SER A 20 6.656 -11.467 -1.953 1.00 0.00 N ATOM 289 CA SER A 20 6.196 -10.174 -2.375 1.00 0.00 C ATOM 290 C SER A 20 7.146 -9.478 -3.311 1.00 0.00 C ATOM 291 O SER A 20 7.399 -8.282 -3.171 1.00 0.00 O ATOM 292 CB SER A 20 5.983 -9.303 -1.118 1.00 0.00 C ATOM 293 OG SER A 20 5.461 -10.115 -0.065 1.00 0.00 O ATOM 0 H SER A 20 7.135 -11.442 -1.053 1.00 0.00 H new ATOM 0 HA SER A 20 5.268 -10.318 -2.929 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.926 -8.851 -0.811 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.295 -8.487 -1.339 1.00 0.00 H new ATOM 0 HG SER A 20 4.696 -10.630 -0.397 1.00 0.00 H new ATOM 299 N SER A 21 7.648 -10.205 -4.329 1.00 0.00 N ATOM 300 CA SER A 21 8.597 -9.714 -5.296 1.00 0.00 C ATOM 301 C SER A 21 7.911 -8.722 -6.193 1.00 0.00 C ATOM 302 O SER A 21 8.466 -7.681 -6.531 1.00 0.00 O ATOM 303 CB SER A 21 9.186 -10.884 -6.122 1.00 0.00 C ATOM 304 OG SER A 21 8.180 -11.853 -6.419 1.00 0.00 O ATOM 0 H SER A 21 7.384 -11.177 -4.489 1.00 0.00 H new ATOM 0 HA SER A 21 9.423 -9.224 -4.780 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.614 -10.501 -7.049 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.998 -11.354 -5.567 1.00 0.00 H new ATOM 0 HG SER A 21 8.573 -12.582 -6.942 1.00 0.00 H new ATOM 310 N GLY A 22 6.641 -9.010 -6.552 1.00 0.00 N ATOM 311 CA GLY A 22 5.833 -8.132 -7.366 1.00 0.00 C ATOM 312 C GLY A 22 5.535 -6.850 -6.641 1.00 0.00 C ATOM 313 O GLY A 22 5.541 -5.770 -7.240 1.00 0.00 O ATOM 0 H GLY A 22 6.163 -9.867 -6.274 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.353 -7.914 -8.299 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.900 -8.630 -7.630 1.00 0.00 H new ATOM 317 N CYS A 23 5.312 -6.931 -5.304 1.00 0.00 N ATOM 318 CA CYS A 23 5.055 -5.741 -4.524 1.00 0.00 C ATOM 319 C CYS A 23 6.334 -4.969 -4.379 1.00 0.00 C ATOM 320 O CYS A 23 6.284 -3.748 -4.332 1.00 0.00 O ATOM 321 CB CYS A 23 4.431 -5.943 -3.116 1.00 0.00 C ATOM 322 SG CYS A 23 3.966 -4.338 -2.363 1.00 0.00 S ATOM 0 H CYS A 23 5.309 -7.801 -4.772 1.00 0.00 H new ATOM 0 HA CYS A 23 4.290 -5.207 -5.088 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.550 -6.581 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.142 -6.459 -2.470 1.00 0.00 H new ATOM 327 N ASP A 24 7.517 -5.626 -4.347 1.00 0.00 N ATOM 328 CA ASP A 24 8.789 -4.935 -4.241 1.00 0.00 C ATOM 329 C ASP A 24 8.947 -3.949 -5.380 1.00 0.00 C ATOM 330 O ASP A 24 9.274 -2.785 -5.154 1.00 0.00 O ATOM 331 CB ASP A 24 10.000 -5.905 -4.170 1.00 0.00 C ATOM 332 CG ASP A 24 11.280 -5.165 -3.763 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.278 -4.548 -2.666 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.268 -5.210 -4.545 1.00 0.00 O ATOM 0 H ASP A 24 7.599 -6.642 -4.394 1.00 0.00 H new ATOM 0 HA ASP A 24 8.780 -4.390 -3.297 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.792 -6.699 -3.453 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.145 -6.382 -5.140 1.00 0.00 H new ATOM 339 N THR A 25 8.621 -4.358 -6.624 1.00 0.00 N ATOM 340 CA THR A 25 8.557 -3.441 -7.740 1.00 0.00 C ATOM 341 C THR A 25 7.573 -2.296 -7.531 1.00 0.00 C ATOM 342 O THR A 25 7.934 -1.141 -7.751 1.00 0.00 O ATOM 343 CB THR A 25 8.252 -4.150 -9.049 1.00 0.00 C ATOM 344 OG1 THR A 25 7.665 -5.431 -8.830 1.00 0.00 O ATOM 345 CG2 THR A 25 9.580 -4.373 -9.802 1.00 0.00 C ATOM 0 H THR A 25 8.400 -5.325 -6.863 1.00 0.00 H new ATOM 0 HA THR A 25 9.555 -3.006 -7.799 1.00 0.00 H new ATOM 0 HB THR A 25 7.555 -3.532 -9.614 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.793 -5.321 -8.396 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.382 -4.881 -10.746 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.052 -3.411 -10.000 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.245 -4.985 -9.193 1.00 0.00 H new ATOM 353 N LEU A 26 6.320 -2.579 -7.088 1.00 0.00 N ATOM 354 CA LEU A 26 5.292 -1.566 -6.919 1.00 0.00 C ATOM 355 C LEU A 26 5.670 -0.596 -5.829 1.00 0.00 C ATOM 356 O LEU A 26 5.483 0.616 -5.925 1.00 0.00 O ATOM 357 CB LEU A 26 3.924 -2.160 -6.504 1.00 0.00 C ATOM 358 CG LEU A 26 3.267 -3.095 -7.542 1.00 0.00 C ATOM 359 CD1 LEU A 26 1.991 -3.725 -6.950 1.00 0.00 C ATOM 360 CD2 LEU A 26 2.979 -2.386 -8.882 1.00 0.00 C ATOM 0 H LEU A 26 6.013 -3.520 -6.843 1.00 0.00 H new ATOM 0 HA LEU A 26 5.209 -1.080 -7.891 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.054 -2.712 -5.573 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.239 -1.339 -6.294 1.00 0.00 H new ATOM 0 HG LEU A 26 3.979 -3.888 -7.769 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.534 -4.383 -7.689 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.248 -4.301 -6.061 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.287 -2.937 -6.681 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.517 -3.090 -9.574 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.303 -1.548 -8.712 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.913 -2.019 -9.307 1.00 0.00 H new ATOM 372 N CYS A 27 6.228 -1.141 -4.735 1.00 0.00 N ATOM 373 CA CYS A 27 6.655 -0.414 -3.570 1.00 0.00 C ATOM 374 C CYS A 27 7.750 0.526 -3.961 1.00 0.00 C ATOM 375 O CYS A 27 7.689 1.710 -3.632 1.00 0.00 O ATOM 376 CB CYS A 27 7.136 -1.361 -2.436 1.00 0.00 C ATOM 377 SG CYS A 27 7.234 -0.590 -0.801 1.00 0.00 S ATOM 0 H CYS A 27 6.392 -2.144 -4.654 1.00 0.00 H new ATOM 0 HA CYS A 27 5.803 0.142 -3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.459 -2.214 -2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.119 -1.751 -2.699 1.00 0.00 H new ATOM 382 N LYS A 28 8.744 0.043 -4.745 1.00 0.00 N ATOM 383 CA LYS A 28 9.866 0.862 -5.143 1.00 0.00 C ATOM 384 C LYS A 28 9.432 1.993 -6.031 1.00 0.00 C ATOM 385 O LYS A 28 9.868 3.123 -5.823 1.00 0.00 O ATOM 386 CB LYS A 28 10.991 0.069 -5.853 1.00 0.00 C ATOM 387 CG LYS A 28 11.784 -0.847 -4.901 1.00 0.00 C ATOM 388 CD LYS A 28 12.725 -0.092 -3.944 1.00 0.00 C ATOM 389 CE LYS A 28 13.294 -0.968 -2.817 1.00 0.00 C ATOM 390 NZ LYS A 28 12.210 -1.452 -1.928 1.00 0.00 N ATOM 0 H LYS A 28 8.772 -0.912 -5.103 1.00 0.00 H new ATOM 0 HA LYS A 28 10.274 1.254 -4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.554 -0.536 -6.648 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.677 0.771 -6.327 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.082 -1.437 -4.313 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.372 -1.548 -5.494 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.551 0.328 -4.518 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.185 0.746 -3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.827 -1.818 -3.244 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.019 -0.397 -2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.537 -1.435 -0.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.378 -0.836 -2.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.954 -2.425 -2.191 1.00 0.00 H new ATOM 404 N GLU A 29 8.543 1.740 -7.021 1.00 0.00 N ATOM 405 CA GLU A 29 8.166 2.759 -7.983 1.00 0.00 C ATOM 406 C GLU A 29 7.280 3.823 -7.376 1.00 0.00 C ATOM 407 O GLU A 29 7.175 4.920 -7.924 1.00 0.00 O ATOM 408 CB GLU A 29 7.500 2.191 -9.263 1.00 0.00 C ATOM 409 CG GLU A 29 6.135 1.512 -9.054 1.00 0.00 C ATOM 410 CD GLU A 29 5.609 0.884 -10.346 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.342 0.889 -11.370 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.453 0.384 -10.318 1.00 0.00 O ATOM 0 H GLU A 29 8.085 0.839 -7.160 1.00 0.00 H new ATOM 0 HA GLU A 29 9.110 3.215 -8.282 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.376 3.004 -9.978 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.180 1.469 -9.716 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.225 0.743 -8.287 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.417 2.245 -8.688 1.00 0.00 H new ATOM 419 N LYS A 30 6.638 3.531 -6.222 1.00 0.00 N ATOM 420 CA LYS A 30 5.846 4.496 -5.488 1.00 0.00 C ATOM 421 C LYS A 30 6.715 5.251 -4.517 1.00 0.00 C ATOM 422 O LYS A 30 6.346 6.330 -4.052 1.00 0.00 O ATOM 423 CB LYS A 30 4.703 3.819 -4.704 1.00 0.00 C ATOM 424 CG LYS A 30 3.576 3.305 -5.616 1.00 0.00 C ATOM 425 CD LYS A 30 2.682 4.432 -6.163 1.00 0.00 C ATOM 426 CE LYS A 30 1.459 3.916 -6.928 1.00 0.00 C ATOM 427 NZ LYS A 30 0.609 5.040 -7.385 1.00 0.00 N ATOM 0 H LYS A 30 6.666 2.609 -5.786 1.00 0.00 H new ATOM 0 HA LYS A 30 5.413 5.179 -6.219 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.107 2.986 -4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.289 4.529 -3.988 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.013 2.758 -6.451 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.960 2.598 -5.060 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.347 5.056 -5.334 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.273 5.068 -6.822 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.783 3.328 -7.786 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.878 3.252 -6.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.213 4.666 -7.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.283 5.585 -6.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.160 5.659 -8.014 1.00 0.00 H new ATOM 441 N GLY A 31 7.908 4.705 -4.214 1.00 0.00 N ATOM 442 CA GLY A 31 8.929 5.398 -3.475 1.00 0.00 C ATOM 443 C GLY A 31 9.024 4.844 -2.096 1.00 0.00 C ATOM 444 O GLY A 31 9.426 5.548 -1.175 1.00 0.00 O ATOM 0 H GLY A 31 8.173 3.759 -4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.888 5.298 -3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.700 6.463 -3.433 1.00 0.00 H new ATOM 448 N GLY A 32 8.654 3.558 -1.904 1.00 0.00 N ATOM 449 CA GLY A 32 8.808 2.877 -0.649 1.00 0.00 C ATOM 450 C GLY A 32 10.097 2.137 -0.754 1.00 0.00 C ATOM 451 O GLY A 32 10.306 1.348 -1.678 1.00 0.00 O ATOM 0 H GLY A 32 8.240 2.981 -2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.827 3.583 0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.977 2.195 -0.468 1.00 0.00 H new ATOM 455 N THR A 33 11.023 2.405 0.187 1.00 0.00 N ATOM 456 CA THR A 33 12.388 1.970 0.071 1.00 0.00 C ATOM 457 C THR A 33 12.577 0.697 0.850 1.00 0.00 C ATOM 458 O THR A 33 13.642 0.081 0.817 1.00 0.00 O ATOM 459 CB THR A 33 13.312 3.063 0.570 1.00 0.00 C ATOM 460 OG1 THR A 33 12.813 3.615 1.786 1.00 0.00 O ATOM 461 CG2 THR A 33 13.347 4.169 -0.507 1.00 0.00 C ATOM 0 H THR A 33 10.825 2.929 1.039 1.00 0.00 H new ATOM 0 HA THR A 33 12.629 1.770 -0.973 1.00 0.00 H new ATOM 0 HB THR A 33 14.307 2.657 0.754 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.419 4.318 2.099 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.005 4.974 -0.180 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.720 3.754 -1.443 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.341 4.561 -0.659 1.00 0.00 H new ATOM 469 N SER A 34 11.528 0.263 1.562 1.00 0.00 N ATOM 470 CA SER A 34 11.493 -0.997 2.232 1.00 0.00 C ATOM 471 C SER A 34 10.010 -1.127 2.345 1.00 0.00 C ATOM 472 O SER A 34 9.299 -0.167 2.030 1.00 0.00 O ATOM 473 CB SER A 34 12.235 -1.014 3.595 1.00 0.00 C ATOM 474 OG SER A 34 12.113 0.232 4.275 1.00 0.00 O ATOM 0 H SER A 34 10.673 0.807 1.676 1.00 0.00 H new ATOM 0 HA SER A 34 12.005 -1.816 1.726 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.831 -1.811 4.220 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.289 -1.239 3.433 1.00 0.00 H new ATOM 0 HG SER A 34 12.590 0.186 5.130 1.00 0.00 H new ATOM 480 N GLY A 35 9.490 -2.300 2.750 1.00 0.00 N ATOM 481 CA GLY A 35 8.085 -2.532 2.724 1.00 0.00 C ATOM 482 C GLY A 35 7.984 -3.871 3.332 1.00 0.00 C ATOM 483 O GLY A 35 9.019 -4.430 3.695 1.00 0.00 O ATOM 0 H GLY A 35 10.044 -3.084 3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.537 -1.782 3.295 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.687 -2.514 1.709 1.00 0.00 H new ATOM 487 N HIS A 36 6.753 -4.401 3.468 1.00 0.00 N ATOM 488 CA HIS A 36 6.468 -5.636 4.147 1.00 0.00 C ATOM 489 C HIS A 36 5.200 -6.049 3.460 1.00 0.00 C ATOM 490 O HIS A 36 4.895 -5.533 2.384 1.00 0.00 O ATOM 491 CB HIS A 36 6.237 -5.521 5.682 1.00 0.00 C ATOM 492 CG HIS A 36 7.358 -4.837 6.418 1.00 0.00 C ATOM 493 ND1 HIS A 36 7.385 -3.621 7.013 1.00 0.00 N flip ATOM 494 CD2 HIS A 36 8.611 -5.373 6.544 1.00 0.00 C flip ATOM 495 CE1 HIS A 36 8.657 -3.426 7.480 1.00 0.00 C flip ATOM 496 NE2 HIS A 36 9.377 -4.500 7.184 1.00 0.00 N flip ATOM 0 H HIS A 36 5.919 -3.952 3.090 1.00 0.00 H new ATOM 0 HA HIS A 36 7.307 -6.329 4.088 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.311 -4.974 5.860 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.101 -6.521 6.095 1.00 0.00 H new ATOM 0 HD1 HIS A 36 6.603 -2.971 7.098 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.923 -6.342 6.184 1.00 0.00 H new ATOM 0 HE1 HIS A 36 9.013 -2.549 8.000 1.00 0.00 H new ATOM 505 N CYS A 37 4.404 -6.956 4.057 1.00 0.00 N ATOM 506 CA CYS A 37 3.261 -7.542 3.426 1.00 0.00 C ATOM 507 C CYS A 37 2.401 -7.729 4.629 1.00 0.00 C ATOM 508 O CYS A 37 2.934 -7.683 5.741 1.00 0.00 O ATOM 509 CB CYS A 37 3.596 -8.919 2.793 1.00 0.00 C ATOM 510 SG CYS A 37 2.352 -9.554 1.630 1.00 0.00 S ATOM 0 H CYS A 37 4.561 -7.292 5.007 1.00 0.00 H new ATOM 0 HA CYS A 37 2.836 -6.957 2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.551 -8.840 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.728 -9.647 3.593 1.00 0.00 H new ATOM 515 N GLY A 38 1.079 -7.919 4.456 1.00 0.00 N ATOM 516 CA GLY A 38 0.209 -8.106 5.573 1.00 0.00 C ATOM 517 C GLY A 38 -1.134 -8.022 4.945 1.00 0.00 C ATOM 518 O GLY A 38 -1.261 -8.192 3.733 1.00 0.00 O ATOM 0 H GLY A 38 0.617 -7.943 3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.372 -9.068 6.059 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.352 -7.338 6.333 1.00 0.00 H new ATOM 522 N PHE A 39 -2.169 -7.752 5.760 1.00 0.00 N ATOM 523 CA PHE A 39 -3.540 -7.712 5.345 1.00 0.00 C ATOM 524 C PHE A 39 -3.966 -6.448 6.023 1.00 0.00 C ATOM 525 O PHE A 39 -3.485 -6.180 7.133 1.00 0.00 O ATOM 526 CB PHE A 39 -4.328 -8.933 5.909 1.00 0.00 C ATOM 527 CG PHE A 39 -5.623 -9.217 5.189 1.00 0.00 C ATOM 528 CD1 PHE A 39 -6.814 -8.571 5.556 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.677 -10.211 4.195 1.00 0.00 C ATOM 530 CE1 PHE A 39 -8.026 -8.895 4.931 1.00 0.00 C ATOM 531 CE2 PHE A 39 -6.886 -10.548 3.574 1.00 0.00 C ATOM 532 CZ PHE A 39 -8.063 -9.885 3.940 1.00 0.00 C ATOM 0 H PHE A 39 -2.046 -7.552 6.753 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.702 -7.745 4.268 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.693 -9.818 5.855 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.542 -8.758 6.963 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -6.796 -7.816 6.328 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.771 -10.723 3.906 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -8.933 -8.381 5.214 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.910 -11.317 2.816 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.997 -10.136 3.460 1.00 0.00 H new ATOM 542 N LYS A 40 -4.841 -5.653 5.367 1.00 0.00 N ATOM 543 CA LYS A 40 -5.429 -4.475 5.945 1.00 0.00 C ATOM 544 C LYS A 40 -6.876 -4.833 5.944 1.00 0.00 C ATOM 545 O LYS A 40 -7.496 -4.843 4.885 1.00 0.00 O ATOM 546 CB LYS A 40 -5.219 -3.194 5.099 1.00 0.00 C ATOM 547 CG LYS A 40 -5.950 -1.935 5.603 1.00 0.00 C ATOM 548 CD LYS A 40 -5.543 -1.494 7.022 1.00 0.00 C ATOM 549 CE LYS A 40 -6.672 -1.577 8.062 1.00 0.00 C ATOM 550 NZ LYS A 40 -7.804 -0.684 7.714 1.00 0.00 N ATOM 0 H LYS A 40 -5.147 -5.834 4.411 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.993 -4.237 6.915 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.151 -2.979 5.057 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.544 -3.397 4.079 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.758 -1.115 4.911 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.024 -2.121 5.586 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.711 -2.113 7.357 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.179 -0.467 6.980 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.028 -2.605 8.132 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.283 -1.306 9.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.413 -0.555 8.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.436 0.239 7.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.357 -1.109 6.943 1.00 0.00 H new ATOM 564 N VAL A 41 -7.422 -5.163 7.134 1.00 0.00 N ATOM 565 CA VAL A 41 -8.673 -5.856 7.359 1.00 0.00 C ATOM 566 C VAL A 41 -9.804 -5.428 6.478 1.00 0.00 C ATOM 567 O VAL A 41 -10.233 -6.123 5.556 1.00 0.00 O ATOM 568 CB VAL A 41 -9.073 -5.858 8.828 1.00 0.00 C ATOM 569 CG1 VAL A 41 -10.148 -6.944 9.018 1.00 0.00 C ATOM 570 CG2 VAL A 41 -7.834 -6.147 9.707 1.00 0.00 C ATOM 0 H VAL A 41 -6.956 -4.929 8.011 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.465 -6.884 7.062 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.471 -4.888 9.125 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.457 -6.971 10.063 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.010 -6.717 8.391 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.739 -7.914 8.735 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.125 -6.147 10.757 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.421 -7.121 9.445 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.081 -5.377 9.539 1.00 0.00 H new ATOM 580 N GLY A 42 -10.272 -4.225 6.774 1.00 0.00 N ATOM 581 CA GLY A 42 -11.361 -3.542 6.114 1.00 0.00 C ATOM 582 C GLY A 42 -10.930 -2.964 4.797 1.00 0.00 C ATOM 583 O GLY A 42 -11.127 -1.779 4.538 1.00 0.00 O ATOM 0 H GLY A 42 -9.872 -3.669 7.530 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.185 -4.237 5.955 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.735 -2.746 6.757 1.00 0.00 H new ATOM 587 N HIS A 43 -10.336 -3.815 3.938 1.00 0.00 N ATOM 588 CA HIS A 43 -10.001 -3.512 2.578 1.00 0.00 C ATOM 589 C HIS A 43 -9.659 -4.834 1.956 1.00 0.00 C ATOM 590 O HIS A 43 -10.315 -5.249 1.002 1.00 0.00 O ATOM 591 CB HIS A 43 -8.801 -2.566 2.364 1.00 0.00 C ATOM 592 CG HIS A 43 -9.102 -1.100 2.498 1.00 0.00 C ATOM 593 ND1 HIS A 43 -10.037 -0.468 1.718 1.00 0.00 N ATOM 594 CD2 HIS A 43 -8.482 -0.145 3.226 1.00 0.00 C ATOM 595 CE1 HIS A 43 -9.984 0.830 1.973 1.00 0.00 C ATOM 596 NE2 HIS A 43 -9.045 1.053 2.881 1.00 0.00 N ATOM 0 H HIS A 43 -10.076 -4.764 4.206 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.850 -2.985 2.143 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.023 -2.826 3.081 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -8.391 -2.746 1.370 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -7.691 -0.299 3.945 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.606 1.585 1.515 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -8.786 1.964 3.259 1.00 0.00 H new ATOM 605 N GLY A 44 -8.628 -5.543 2.469 1.00 0.00 N ATOM 606 CA GLY A 44 -8.271 -6.815 1.909 1.00 0.00 C ATOM 607 C GLY A 44 -6.806 -7.023 2.108 1.00 0.00 C ATOM 608 O GLY A 44 -6.185 -6.459 3.010 1.00 0.00 O ATOM 0 H GLY A 44 -8.053 -5.242 3.256 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.836 -7.613 2.390 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.518 -6.845 0.848 1.00 0.00 H new ATOM 612 N LEU A 45 -6.208 -7.844 1.216 1.00 0.00 N ATOM 613 CA LEU A 45 -4.807 -8.183 1.186 1.00 0.00 C ATOM 614 C LEU A 45 -4.113 -6.940 0.711 1.00 0.00 C ATOM 615 O LEU A 45 -4.516 -6.375 -0.305 1.00 0.00 O ATOM 616 CB LEU A 45 -4.574 -9.351 0.195 1.00 0.00 C ATOM 617 CG LEU A 45 -3.117 -9.815 -0.035 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.456 -10.414 1.221 1.00 0.00 C ATOM 619 CD2 LEU A 45 -3.072 -10.824 -1.198 1.00 0.00 C ATOM 0 H LEU A 45 -6.734 -8.299 0.470 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.434 -8.505 2.158 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.148 -10.209 0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.991 -9.061 -0.770 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.538 -8.926 -0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.436 -10.718 0.986 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.438 -9.667 2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.025 -11.282 1.553 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.044 -11.149 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.692 -11.687 -0.955 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.448 -10.351 -2.105 1.00 0.00 H new ATOM 631 N ALA A 46 -3.114 -6.447 1.472 1.00 0.00 N ATOM 632 CA ALA A 46 -2.628 -5.104 1.319 1.00 0.00 C ATOM 633 C ALA A 46 -1.162 -5.268 1.257 1.00 0.00 C ATOM 634 O ALA A 46 -0.690 -6.375 1.511 1.00 0.00 O ATOM 635 CB ALA A 46 -2.969 -4.197 2.507 1.00 0.00 C ATOM 0 H ALA A 46 -2.639 -6.983 2.199 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.078 -4.631 0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.573 -3.198 2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.051 -4.143 2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.525 -4.605 3.415 1.00 0.00 H new ATOM 641 N CYS A 47 -0.382 -4.205 0.960 1.00 0.00 N ATOM 642 CA CYS A 47 1.053 -4.392 0.984 1.00 0.00 C ATOM 643 C CYS A 47 1.477 -3.313 1.913 1.00 0.00 C ATOM 644 O CYS A 47 0.646 -2.469 2.233 1.00 0.00 O ATOM 645 CB CYS A 47 1.699 -4.292 -0.417 1.00 0.00 C ATOM 646 SG CYS A 47 3.461 -4.738 -0.455 1.00 0.00 S ATOM 0 H CYS A 47 -0.711 -3.271 0.717 1.00 0.00 H new ATOM 0 HA CYS A 47 1.364 -5.386 1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.156 -4.942 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.585 -3.273 -0.786 1.00 0.00 H new ATOM 651 N TRP A 48 2.735 -3.297 2.397 1.00 0.00 N ATOM 652 CA TRP A 48 3.197 -2.281 3.308 1.00 0.00 C ATOM 653 C TRP A 48 4.384 -1.755 2.589 1.00 0.00 C ATOM 654 O TRP A 48 5.057 -2.510 1.886 1.00 0.00 O ATOM 655 CB TRP A 48 3.560 -2.831 4.722 1.00 0.00 C ATOM 656 CG TRP A 48 4.141 -1.852 5.745 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.391 -1.294 5.779 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.451 -1.345 6.906 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.520 -0.450 6.856 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.338 -0.461 7.562 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.173 -1.578 7.405 1.00 0.00 C ATOM 662 CZ2 TRP A 48 3.954 0.211 8.718 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.786 -0.899 8.570 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.663 -0.016 9.217 1.00 0.00 C ATOM 0 H TRP A 48 3.441 -3.993 2.157 1.00 0.00 H new ATOM 0 HA TRP A 48 2.438 -1.531 3.532 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.659 -3.268 5.152 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.276 -3.642 4.591 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.170 -1.491 5.057 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.351 0.093 7.092 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.499 -2.261 6.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.631 0.888 9.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.798 -1.059 8.975 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.340 0.496 10.111 1.00 0.00 H new ATOM 675 N CYS A 49 4.649 -0.445 2.751 1.00 0.00 N ATOM 676 CA CYS A 49 5.785 0.214 2.185 1.00 0.00 C ATOM 677 C CYS A 49 6.175 1.099 3.313 1.00 0.00 C ATOM 678 O CYS A 49 5.312 1.498 4.095 1.00 0.00 O ATOM 679 CB CYS A 49 5.470 1.072 0.953 1.00 0.00 C ATOM 680 SG CYS A 49 5.330 0.035 -0.519 1.00 0.00 S ATOM 0 H CYS A 49 4.051 0.177 3.295 1.00 0.00 H new ATOM 0 HA CYS A 49 6.535 -0.492 1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.540 1.618 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.255 1.815 0.809 1.00 0.00 H new ATOM 685 N ASN A 50 7.480 1.381 3.442 1.00 0.00 N ATOM 686 CA ASN A 50 8.024 2.132 4.535 1.00 0.00 C ATOM 687 C ASN A 50 8.708 3.273 3.843 1.00 0.00 C ATOM 688 O ASN A 50 9.377 3.056 2.832 1.00 0.00 O ATOM 689 CB ASN A 50 9.067 1.306 5.345 1.00 0.00 C ATOM 690 CG ASN A 50 8.838 1.422 6.858 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.757 1.061 7.344 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.865 1.904 7.616 1.00 0.00 N ATOM 0 H ASN A 50 8.182 1.079 2.767 1.00 0.00 H new ATOM 0 HA ASN A 50 7.262 2.432 5.254 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.010 0.259 5.048 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.072 1.652 5.102 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.760 1.979 8.628 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.737 2.189 7.171 1.00 0.00 H new ATOM 699 N ALA A 51 8.534 4.501 4.385 1.00 0.00 N ATOM 700 CA ALA A 51 9.140 5.740 3.958 1.00 0.00 C ATOM 701 C ALA A 51 8.563 6.196 2.652 1.00 0.00 C ATOM 702 O ALA A 51 9.293 6.550 1.729 1.00 0.00 O ATOM 703 CB ALA A 51 10.682 5.735 3.904 1.00 0.00 C ATOM 0 H ALA A 51 7.919 4.639 5.187 1.00 0.00 H new ATOM 0 HA ALA A 51 8.890 6.455 4.742 1.00 0.00 H new ATOM 0 HB1 ALA A 51 11.038 6.710 3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 51 11.080 5.522 4.896 1.00 0.00 H new ATOM 0 HB3 ALA A 51 11.019 4.969 3.206 1.00 0.00 H new ATOM 709 N LEU A 52 7.213 6.226 2.568 1.00 0.00 N ATOM 710 CA LEU A 52 6.541 6.690 1.376 1.00 0.00 C ATOM 711 C LEU A 52 6.389 8.169 1.557 1.00 0.00 C ATOM 712 O LEU A 52 6.002 8.576 2.654 1.00 0.00 O ATOM 713 CB LEU A 52 5.108 6.135 1.165 1.00 0.00 C ATOM 714 CG LEU A 52 5.050 4.741 0.504 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.628 4.168 0.601 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.508 4.770 -0.967 1.00 0.00 C ATOM 0 H LEU A 52 6.588 5.932 3.318 1.00 0.00 H new ATOM 0 HA LEU A 52 7.133 6.364 0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.606 6.086 2.131 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.547 6.838 0.549 1.00 0.00 H new ATOM 0 HG LEU A 52 5.743 4.098 1.047 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.599 3.185 0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.343 4.078 1.649 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.932 4.834 0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.449 3.766 -1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.863 5.439 -1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.537 5.125 -1.021 1.00 0.00 H new ATOM 728 N PRO A 53 6.660 9.019 0.579 1.00 0.00 N ATOM 729 CA PRO A 53 6.507 10.450 0.735 1.00 0.00 C ATOM 730 C PRO A 53 5.039 10.824 0.745 1.00 0.00 C ATOM 731 O PRO A 53 4.170 9.994 0.484 1.00 0.00 O ATOM 732 CB PRO A 53 7.253 11.032 -0.475 1.00 0.00 C ATOM 733 CG PRO A 53 7.167 9.946 -1.558 1.00 0.00 C ATOM 734 CD PRO A 53 7.122 8.643 -0.760 1.00 0.00 C ATOM 0 HA PRO A 53 6.906 10.833 1.674 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.794 11.962 -0.811 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.290 11.260 -0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.278 10.067 -2.177 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.028 9.977 -2.226 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.445 7.924 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 53 8.105 8.174 -0.719 1.00 0.00 H new ATOM 742 N ASP A 54 4.743 12.090 1.077 1.00 0.00 N ATOM 743 CA ASP A 54 3.416 12.521 1.446 1.00 0.00 C ATOM 744 C ASP A 54 2.488 12.696 0.276 1.00 0.00 C ATOM 745 O ASP A 54 1.306 12.987 0.448 1.00 0.00 O ATOM 746 CB ASP A 54 3.473 13.883 2.161 1.00 0.00 C ATOM 747 CG ASP A 54 4.317 13.759 3.430 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.884 13.041 4.370 1.00 0.00 O ATOM 749 OD2 ASP A 54 5.419 14.371 3.467 1.00 0.00 O ATOM 0 H ASP A 54 5.435 12.839 1.092 1.00 0.00 H new ATOM 0 HA ASP A 54 3.033 11.728 2.089 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.901 14.635 1.499 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.466 14.216 2.413 1.00 0.00 H new ATOM 754 N ASN A 55 3.001 12.519 -0.954 1.00 0.00 N ATOM 755 CA ASN A 55 2.247 12.685 -2.173 1.00 0.00 C ATOM 756 C ASN A 55 1.670 11.363 -2.602 1.00 0.00 C ATOM 757 O ASN A 55 1.030 11.284 -3.648 1.00 0.00 O ATOM 758 CB ASN A 55 3.105 13.254 -3.341 1.00 0.00 C ATOM 759 CG ASN A 55 4.364 12.403 -3.581 1.00 0.00 C ATOM 760 OD1 ASN A 55 5.229 12.358 -2.699 1.00 0.00 O ATOM 761 ND2 ASN A 55 4.457 11.725 -4.758 1.00 0.00 N ATOM 0 H ASN A 55 3.972 12.251 -1.114 1.00 0.00 H new ATOM 0 HA ASN A 55 1.457 13.404 -1.955 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.507 13.286 -4.252 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.395 14.280 -3.115 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.272 11.142 -4.948 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.711 11.800 -5.450 1.00 0.00 H new ATOM 768 N VAL A 56 1.892 10.290 -1.817 1.00 0.00 N ATOM 769 CA VAL A 56 1.395 8.978 -2.128 1.00 0.00 C ATOM 770 C VAL A 56 0.218 8.829 -1.218 1.00 0.00 C ATOM 771 O VAL A 56 0.302 9.199 -0.051 1.00 0.00 O ATOM 772 CB VAL A 56 2.416 7.878 -1.856 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.964 6.566 -2.536 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.796 8.365 -2.351 1.00 0.00 C ATOM 0 H VAL A 56 2.427 10.332 -0.949 1.00 0.00 H new ATOM 0 HA VAL A 56 1.154 8.881 -3.187 1.00 0.00 H new ATOM 0 HB VAL A 56 2.494 7.665 -0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.696 5.783 -2.339 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.995 6.265 -2.138 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.881 6.723 -3.611 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.542 7.592 -2.166 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.746 8.573 -3.420 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.074 9.274 -1.817 1.00 0.00 H new ATOM 784 N GLY A 57 -0.915 8.285 -1.708 1.00 0.00 N ATOM 785 CA GLY A 57 -2.091 8.113 -0.893 1.00 0.00 C ATOM 786 C GLY A 57 -2.149 6.649 -0.680 1.00 0.00 C ATOM 787 O GLY A 57 -1.747 5.881 -1.553 1.00 0.00 O ATOM 0 H GLY A 57 -1.020 7.963 -2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.009 8.653 0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.985 8.482 -1.395 1.00 0.00 H new ATOM 791 N ILE A 58 -2.595 6.238 0.515 1.00 0.00 N ATOM 792 CA ILE A 58 -2.448 4.895 0.988 1.00 0.00 C ATOM 793 C ILE A 58 -3.764 4.610 1.650 1.00 0.00 C ATOM 794 O ILE A 58 -4.794 5.129 1.217 1.00 0.00 O ATOM 795 CB ILE A 58 -1.233 4.738 1.895 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.189 5.717 3.093 1.00 0.00 C ATOM 797 CG2 ILE A 58 0.027 4.886 1.016 1.00 0.00 C ATOM 798 CD1 ILE A 58 0.017 5.459 4.001 1.00 0.00 C ATOM 0 H ILE A 58 -3.072 6.854 1.174 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.243 4.173 0.198 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.290 3.753 2.358 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.151 6.741 2.723 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.107 5.621 3.673 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.917 4.779 1.635 1.00 0.00 H new ATOM 0 HG22 ILE A 58 0.026 4.115 0.246 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.029 5.869 0.545 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.008 6.169 4.828 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.034 4.443 4.394 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.936 5.581 3.428 1.00 0.00 H new ATOM 810 N ILE A 59 -3.769 3.786 2.721 1.00 0.00 N ATOM 811 CA ILE A 59 -4.940 3.505 3.515 1.00 0.00 C ATOM 812 C ILE A 59 -5.266 4.774 4.269 1.00 0.00 C ATOM 813 O ILE A 59 -4.425 5.326 4.980 1.00 0.00 O ATOM 814 CB ILE A 59 -4.768 2.350 4.496 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.049 1.126 3.871 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.136 1.983 5.101 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.637 0.488 2.610 1.00 0.00 C ATOM 0 H ILE A 59 -2.934 3.299 3.047 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.742 3.192 2.846 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.108 2.682 5.298 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.026 1.426 3.643 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.991 0.352 4.636 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.014 1.158 5.802 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.546 2.847 5.625 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.818 1.685 4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.015 -0.353 2.304 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.647 0.136 2.818 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.668 1.227 1.809 1.00 0.00 H new ATOM 829 N VAL A 60 -6.489 5.282 4.037 1.00 0.00 N ATOM 830 CA VAL A 60 -6.897 6.620 4.382 1.00 0.00 C ATOM 831 C VAL A 60 -7.855 6.561 5.530 1.00 0.00 C ATOM 832 O VAL A 60 -8.028 7.516 6.282 1.00 0.00 O ATOM 833 CB VAL A 60 -7.418 7.328 3.121 1.00 0.00 C ATOM 834 CG1 VAL A 60 -8.933 7.626 3.115 1.00 0.00 C ATOM 835 CG2 VAL A 60 -6.570 8.582 2.849 1.00 0.00 C ATOM 0 H VAL A 60 -7.230 4.742 3.590 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.063 7.228 4.733 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.301 6.623 2.298 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.202 8.126 2.184 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.488 6.692 3.198 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.180 8.271 3.958 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -6.939 9.084 1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.639 9.259 3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -5.530 8.292 2.699 1.00 0.00 H new ATOM 845 N GLU A 61 -8.458 5.384 5.666 1.00 0.00 N ATOM 846 CA GLU A 61 -9.397 4.943 6.654 1.00 0.00 C ATOM 847 C GLU A 61 -9.678 3.623 6.002 1.00 0.00 C ATOM 848 O GLU A 61 -8.979 3.262 5.056 1.00 0.00 O ATOM 849 CB GLU A 61 -10.700 5.798 6.779 1.00 0.00 C ATOM 850 CG GLU A 61 -11.557 5.562 8.047 1.00 0.00 C ATOM 851 CD GLU A 61 -10.867 6.007 9.341 1.00 0.00 C ATOM 852 OE1 GLU A 61 -9.773 6.628 9.281 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.449 5.731 10.426 1.00 0.00 O ATOM 0 H GLU A 61 -8.266 4.638 4.998 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.037 4.969 7.683 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.422 6.852 6.745 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.322 5.604 5.905 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -12.500 6.099 7.944 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -11.800 4.502 8.120 1.00 0.00 H new ATOM 860 N GLY A 62 -10.726 2.894 6.414 1.00 0.00 N ATOM 861 CA GLY A 62 -11.292 1.821 5.652 1.00 0.00 C ATOM 862 C GLY A 62 -12.664 2.373 5.660 1.00 0.00 C ATOM 863 O GLY A 62 -13.169 2.675 6.739 1.00 0.00 O ATOM 0 H GLY A 62 -11.197 3.053 7.305 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.866 1.719 4.654 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -11.208 0.848 6.135 1.00 0.00 H new ATOM 867 N GLU A 63 -13.252 2.635 4.480 1.00 0.00 N ATOM 868 CA GLU A 63 -14.423 3.464 4.425 1.00 0.00 C ATOM 869 C GLU A 63 -15.025 3.219 3.088 1.00 0.00 C ATOM 870 O GLU A 63 -16.151 2.745 2.973 1.00 0.00 O ATOM 871 CB GLU A 63 -14.101 4.980 4.585 1.00 0.00 C ATOM 872 CG GLU A 63 -15.314 5.929 4.498 1.00 0.00 C ATOM 873 CD GLU A 63 -16.325 5.601 5.595 1.00 0.00 C ATOM 874 OE1 GLU A 63 -15.955 5.713 6.794 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.481 5.239 5.248 1.00 0.00 O ATOM 0 H GLU A 63 -12.928 2.283 3.579 1.00 0.00 H new ATOM 0 HA GLU A 63 -15.093 3.214 5.248 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.612 5.130 5.548 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.383 5.264 3.816 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -14.983 6.963 4.597 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.786 5.837 3.520 1.00 0.00 H new ATOM 882 N LYS A 64 -14.273 3.537 2.024 1.00 0.00 N ATOM 883 CA LYS A 64 -14.758 3.497 0.683 1.00 0.00 C ATOM 884 C LYS A 64 -13.468 3.260 -0.022 1.00 0.00 C ATOM 885 O LYS A 64 -12.429 3.541 0.578 1.00 0.00 O ATOM 886 CB LYS A 64 -15.389 4.855 0.258 1.00 0.00 C ATOM 887 CG LYS A 64 -15.995 4.938 -1.156 1.00 0.00 C ATOM 888 CD LYS A 64 -17.194 4.000 -1.389 1.00 0.00 C ATOM 889 CE LYS A 64 -17.709 3.998 -2.838 1.00 0.00 C ATOM 890 NZ LYS A 64 -18.115 5.352 -3.282 1.00 0.00 N ATOM 0 H LYS A 64 -13.299 3.831 2.098 1.00 0.00 H new ATOM 0 HA LYS A 64 -15.546 2.768 0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -16.171 5.104 0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -14.622 5.625 0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -16.310 5.964 -1.344 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.219 4.704 -1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -16.908 2.985 -1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -18.007 4.293 -0.725 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -16.931 3.617 -3.499 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -18.558 3.319 -2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -18.519 5.297 -4.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -18.827 5.733 -2.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -17.284 5.978 -3.292 1.00 0.00 H new ATOM 904 N CYS A 65 -13.538 2.727 -1.259 1.00 0.00 N ATOM 905 CA CYS A 65 -12.474 2.440 -2.171 1.00 0.00 C ATOM 906 C CYS A 65 -13.269 2.761 -3.392 1.00 0.00 C ATOM 907 O CYS A 65 -14.500 2.686 -3.333 1.00 0.00 O ATOM 908 CB CYS A 65 -12.049 0.934 -2.171 1.00 0.00 C ATOM 909 SG CYS A 65 -11.179 0.292 -3.657 1.00 0.00 S ATOM 0 H CYS A 65 -14.441 2.471 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.528 2.954 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.405 0.767 -1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.946 0.332 -2.021 1.00 0.00 H new ATOM 914 N HIS A 66 -12.619 3.141 -4.503 1.00 0.00 N ATOM 915 CA HIS A 66 -13.280 3.385 -5.746 1.00 0.00 C ATOM 916 C HIS A 66 -12.136 3.206 -6.683 1.00 0.00 C ATOM 917 O HIS A 66 -11.018 2.939 -6.240 1.00 0.00 O ATOM 918 CB HIS A 66 -13.920 4.793 -5.904 1.00 0.00 C ATOM 919 CG HIS A 66 -13.001 5.967 -5.669 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.597 6.370 -4.423 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.451 6.825 -6.561 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.829 7.443 -4.559 1.00 0.00 C ATOM 923 NE2 HIS A 66 -11.724 7.740 -5.848 1.00 0.00 N ATOM 0 H HIS A 66 -11.610 3.282 -4.540 1.00 0.00 H new ATOM 0 HA HIS A 66 -14.144 2.737 -5.893 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.330 4.873 -6.911 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.759 4.869 -5.212 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.565 6.793 -7.635 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.364 7.987 -3.750 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -11.193 8.517 -6.240 1.00 0.00 H new ATOM 932 N SER A 67 -12.375 3.318 -7.995 1.00 0.00 N ATOM 933 CA SER A 67 -11.390 3.233 -9.023 1.00 0.00 C ATOM 934 C SER A 67 -12.320 3.627 -10.175 1.00 0.00 C ATOM 935 O SER A 67 -13.520 3.797 -9.900 1.00 0.00 O ATOM 936 CB SER A 67 -10.828 1.809 -9.243 1.00 0.00 C ATOM 937 OG SER A 67 -9.960 1.471 -8.169 1.00 0.00 O ATOM 0 H SER A 67 -13.313 3.478 -8.362 1.00 0.00 H new ATOM 0 HA SER A 67 -10.486 3.818 -8.855 1.00 0.00 H new ATOM 0 HB2 SER A 67 -11.645 1.090 -9.305 1.00 0.00 H new ATOM 0 HB3 SER A 67 -10.289 1.761 -10.189 1.00 0.00 H new ATOM 0 HG SER A 67 -9.967 2.191 -7.504 1.00 0.00 H new HETATM 943 N NH2 A 68 -11.789 3.774 -11.416 1.00 0.00 N TER 946 NH2 A 68