USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 TYR OH : rot 130:sc= 2.26 USER MOD Set 1.2: A 16 SER OG : rot 61:sc= 1.24 USER MOD Single : A 1 ASP N :NH3+ 141:sc= 1.3 (180deg=0.00643) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -57:sc= 1.26 USER MOD Single : A 13 ASN : amide:sc= -0.541 K(o=-0.54,f=-4.1!) USER MOD Single : A 15 THR OG1 : rot 96:sc= 1.13 USER MOD Single : A 19 ASN :FLIP amide:sc= -3.12! F(o=-5.4,f=-3.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= -1.18 USER MOD Single : A 28 LYS NZ :NH3+ 148:sc= -0.118 (180deg=-0.854) USER MOD Single : A 31 HIS : no HE2:sc= -1.15 K(o=-1.2,f=-7.1!) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.832 0.297 -0.067 1.00 0.00 N ATOM 2 CA ASP A 1 2.318 0.274 -1.469 1.00 0.00 C ATOM 3 C ASP A 1 2.825 -1.146 -1.756 1.00 0.00 C ATOM 4 O ASP A 1 3.033 -1.923 -0.844 1.00 0.00 O ATOM 5 CB ASP A 1 3.570 1.182 -1.701 1.00 0.00 C ATOM 6 CG ASP A 1 3.476 2.615 -1.182 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.864 2.736 -0.135 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.032 3.475 -1.849 1.00 0.00 O ATOM 0 H1 ASP A 1 2.096 1.200 0.377 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.797 0.196 -0.057 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.262 -0.488 0.462 1.00 0.00 H new ATOM 0 HA ASP A 1 1.492 0.612 -2.095 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.430 0.704 -1.231 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.771 1.219 -2.772 1.00 0.00 H new ATOM 15 N LYS A 2 3.044 -1.423 -3.013 1.00 0.00 N ATOM 16 CA LYS A 2 3.537 -2.733 -3.454 1.00 0.00 C ATOM 17 C LYS A 2 4.995 -2.515 -3.892 1.00 0.00 C ATOM 18 O LYS A 2 5.277 -1.970 -4.942 1.00 0.00 O ATOM 19 CB LYS A 2 2.629 -3.181 -4.588 1.00 0.00 C ATOM 20 CG LYS A 2 1.431 -4.056 -4.069 1.00 0.00 C ATOM 21 CD LYS A 2 1.910 -5.430 -3.533 1.00 0.00 C ATOM 22 CE LYS A 2 0.677 -6.286 -3.122 1.00 0.00 C ATOM 23 NZ LYS A 2 1.097 -7.693 -2.809 1.00 0.00 N ATOM 0 H LYS A 2 2.891 -0.759 -3.772 1.00 0.00 H new ATOM 0 HA LYS A 2 3.521 -3.509 -2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.240 -2.306 -5.109 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.209 -3.752 -5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.906 -3.520 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.717 -4.210 -4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.488 -5.949 -4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.569 -5.288 -2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.192 -5.843 -2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.056 -6.290 -3.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.263 -8.252 -2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.539 -8.118 -3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.780 -7.685 -2.025 1.00 0.00 H new ATOM 37 N LEU A 3 5.882 -2.944 -3.031 1.00 0.00 N ATOM 38 CA LEU A 3 7.334 -2.797 -3.320 1.00 0.00 C ATOM 39 C LEU A 3 7.672 -3.549 -4.611 1.00 0.00 C ATOM 40 O LEU A 3 6.895 -4.368 -5.075 1.00 0.00 O ATOM 41 CB LEU A 3 8.122 -3.356 -2.088 1.00 0.00 C ATOM 42 CG LEU A 3 9.632 -2.934 -2.152 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.112 -2.569 -0.768 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.494 -4.075 -2.636 1.00 0.00 C ATOM 0 H LEU A 3 5.660 -3.390 -2.141 1.00 0.00 H new ATOM 0 HA LEU A 3 7.612 -1.754 -3.472 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.675 -2.984 -1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.045 -4.443 -2.064 1.00 0.00 H new ATOM 0 HG LEU A 3 9.711 -2.091 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.161 -2.276 -0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.519 -1.739 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.003 -3.429 -0.107 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.535 -3.755 -2.671 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.396 -4.919 -1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.173 -4.376 -3.633 1.00 0.00 H new ATOM 56 N ILE A 4 8.810 -3.213 -5.144 1.00 0.00 N ATOM 57 CA ILE A 4 9.276 -3.870 -6.388 1.00 0.00 C ATOM 58 C ILE A 4 10.745 -4.236 -6.242 1.00 0.00 C ATOM 59 O ILE A 4 11.136 -5.321 -6.629 1.00 0.00 O ATOM 60 CB ILE A 4 9.040 -2.930 -7.604 1.00 0.00 C ATOM 61 CG1 ILE A 4 9.534 -1.489 -7.361 1.00 0.00 C ATOM 62 CG2 ILE A 4 7.550 -2.901 -7.841 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.508 -0.762 -8.686 1.00 0.00 C ATOM 0 H ILE A 4 9.441 -2.506 -4.767 1.00 0.00 H new ATOM 0 HA ILE A 4 8.710 -4.785 -6.562 1.00 0.00 H new ATOM 0 HB ILE A 4 9.602 -3.310 -8.457 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.896 -0.984 -6.636 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.543 -1.495 -6.949 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.329 -2.252 -8.688 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.196 -3.910 -8.054 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.047 -2.520 -6.952 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.853 0.262 -8.546 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.162 -1.272 -9.393 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.490 -0.752 -9.076 1.00 0.00 H new ATOM 75 N GLY A 5 11.508 -3.335 -5.673 1.00 0.00 N ATOM 76 CA GLY A 5 12.952 -3.614 -5.497 1.00 0.00 C ATOM 77 C GLY A 5 13.671 -2.365 -5.008 1.00 0.00 C ATOM 78 O GLY A 5 13.108 -1.558 -4.284 1.00 0.00 O ATOM 0 H GLY A 5 11.190 -2.429 -5.328 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.089 -4.425 -4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 5 13.384 -3.945 -6.441 1.00 0.00 H new ATOM 82 N SER A 6 14.900 -2.241 -5.437 1.00 0.00 N ATOM 83 CA SER A 6 15.720 -1.082 -5.036 1.00 0.00 C ATOM 84 C SER A 6 15.584 0.027 -6.068 1.00 0.00 C ATOM 85 O SER A 6 14.801 -0.059 -6.986 1.00 0.00 O ATOM 86 CB SER A 6 17.176 -1.561 -4.917 1.00 0.00 C ATOM 87 OG SER A 6 17.380 -1.734 -3.522 1.00 0.00 O ATOM 0 H SER A 6 15.367 -2.905 -6.054 1.00 0.00 H new ATOM 0 HA SER A 6 15.389 -0.679 -4.079 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.333 -2.493 -5.460 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.870 -0.830 -5.332 1.00 0.00 H new ATOM 0 HG SER A 6 17.193 -0.892 -3.057 1.00 0.00 H new ATOM 93 N CYS A 7 16.340 1.075 -5.874 1.00 0.00 N ATOM 94 CA CYS A 7 16.310 2.228 -6.815 1.00 0.00 C ATOM 95 C CYS A 7 17.693 2.888 -6.813 1.00 0.00 C ATOM 96 O CYS A 7 17.821 4.070 -6.558 1.00 0.00 O ATOM 97 CB CYS A 7 15.210 3.248 -6.371 1.00 0.00 C ATOM 98 SG CYS A 7 15.222 4.850 -7.220 1.00 0.00 S ATOM 0 H CYS A 7 16.986 1.180 -5.091 1.00 0.00 H new ATOM 0 HA CYS A 7 16.069 1.890 -7.823 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.234 2.787 -6.521 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.318 3.425 -5.301 1.00 0.00 H new ATOM 103 N VAL A 8 18.695 2.085 -7.070 1.00 0.00 N ATOM 104 CA VAL A 8 20.098 2.582 -7.116 1.00 0.00 C ATOM 105 C VAL A 8 20.871 1.786 -8.156 1.00 0.00 C ATOM 106 O VAL A 8 20.858 0.565 -8.140 1.00 0.00 O ATOM 107 CB VAL A 8 20.750 2.437 -5.695 1.00 0.00 C ATOM 108 CG1 VAL A 8 22.253 2.294 -5.747 1.00 0.00 C ATOM 109 CG2 VAL A 8 20.460 3.718 -4.945 1.00 0.00 C ATOM 0 H VAL A 8 18.594 1.087 -7.253 1.00 0.00 H new ATOM 0 HA VAL A 8 20.119 3.635 -7.396 1.00 0.00 H new ATOM 0 HB VAL A 8 20.339 1.543 -5.226 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.645 2.198 -4.734 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.514 1.406 -6.323 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.686 3.175 -6.221 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.896 3.662 -3.948 1.00 0.00 H new ATOM 0 HG22 VAL A 8 20.893 4.561 -5.484 1.00 0.00 H new ATOM 0 HG23 VAL A 8 19.382 3.855 -4.862 1.00 0.00 H new ATOM 119 N TRP A 9 21.541 2.510 -9.016 1.00 0.00 N ATOM 120 CA TRP A 9 22.330 1.849 -10.085 1.00 0.00 C ATOM 121 C TRP A 9 23.637 1.383 -9.440 1.00 0.00 C ATOM 122 O TRP A 9 24.711 1.873 -9.726 1.00 0.00 O ATOM 123 CB TRP A 9 22.605 2.858 -11.240 1.00 0.00 C ATOM 124 CG TRP A 9 22.507 2.147 -12.610 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.767 2.655 -13.636 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.079 0.974 -13.012 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.927 1.771 -14.597 1.00 0.00 N ATOM 128 CE2 TRP A 9 22.691 0.729 -14.329 1.00 0.00 C ATOM 129 CE3 TRP A 9 23.922 0.043 -12.392 1.00 0.00 C ATOM 130 CZ2 TRP A 9 23.120 -0.405 -15.014 1.00 0.00 C ATOM 131 CZ3 TRP A 9 24.356 -1.093 -13.071 1.00 0.00 C ATOM 132 CH2 TRP A 9 23.956 -1.320 -14.382 1.00 0.00 C ATOM 0 H TRP A 9 21.572 3.530 -9.020 1.00 0.00 H new ATOM 0 HA TRP A 9 21.794 1.003 -10.515 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.887 3.677 -11.195 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.596 3.297 -11.120 1.00 0.00 H new ATOM 0 HD1 TRP A 9 21.187 3.566 -13.655 1.00 0.00 H new ATOM 0 HE1 TRP A 9 21.481 1.886 -15.507 1.00 0.00 H new ATOM 0 HE3 TRP A 9 24.240 0.208 -11.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 22.805 -0.574 -16.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 25.006 -1.800 -12.577 1.00 0.00 H new ATOM 0 HH2 TRP A 9 24.292 -2.202 -14.907 1.00 0.00 H new ATOM 143 N GLY A 10 23.480 0.421 -8.571 1.00 0.00 N ATOM 144 CA GLY A 10 24.640 -0.162 -7.845 1.00 0.00 C ATOM 145 C GLY A 10 24.193 -0.853 -6.562 1.00 0.00 C ATOM 146 O GLY A 10 24.823 -0.716 -5.530 1.00 0.00 O ATOM 0 H GLY A 10 22.579 0.008 -8.331 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.153 -0.878 -8.488 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.357 0.624 -7.608 1.00 0.00 H new ATOM 150 N ALA A 11 23.109 -1.580 -6.672 1.00 0.00 N ATOM 151 CA ALA A 11 22.549 -2.318 -5.512 1.00 0.00 C ATOM 152 C ALA A 11 21.832 -3.577 -6.015 1.00 0.00 C ATOM 153 O ALA A 11 21.690 -3.780 -7.210 1.00 0.00 O ATOM 154 CB ALA A 11 21.583 -1.410 -4.793 1.00 0.00 C ATOM 0 H ALA A 11 22.582 -1.691 -7.538 1.00 0.00 H new ATOM 0 HA ALA A 11 23.341 -2.620 -4.826 1.00 0.00 H new ATOM 0 HB1 ALA A 11 21.160 -1.934 -3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 11 22.108 -0.519 -4.450 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.782 -1.120 -5.473 1.00 0.00 H new ATOM 160 N VAL A 12 21.390 -4.364 -5.066 1.00 0.00 N ATOM 161 CA VAL A 12 20.678 -5.629 -5.389 1.00 0.00 C ATOM 162 C VAL A 12 19.233 -5.272 -5.736 1.00 0.00 C ATOM 163 O VAL A 12 18.816 -4.141 -5.561 1.00 0.00 O ATOM 164 CB VAL A 12 20.741 -6.593 -4.151 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.512 -8.033 -4.552 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.073 -6.505 -3.441 1.00 0.00 C ATOM 0 H VAL A 12 21.496 -4.177 -4.069 1.00 0.00 H new ATOM 0 HA VAL A 12 21.141 -6.139 -6.234 1.00 0.00 H new ATOM 0 HB VAL A 12 19.947 -6.270 -3.478 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.563 -8.669 -3.668 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.529 -8.130 -5.013 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.279 -8.339 -5.264 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.078 -7.186 -2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.872 -6.780 -4.130 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.231 -5.485 -3.090 1.00 0.00 H new ATOM 176 N ASN A 13 18.516 -6.259 -6.212 1.00 0.00 N ATOM 177 CA ASN A 13 17.093 -6.087 -6.619 1.00 0.00 C ATOM 178 C ASN A 13 16.954 -4.771 -7.392 1.00 0.00 C ATOM 179 O ASN A 13 15.916 -4.138 -7.362 1.00 0.00 O ATOM 180 CB ASN A 13 16.207 -6.082 -5.367 1.00 0.00 C ATOM 181 CG ASN A 13 16.239 -7.451 -4.679 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.281 -7.970 -4.341 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.132 -8.090 -4.444 1.00 0.00 N ATOM 0 H ASN A 13 18.873 -7.206 -6.338 1.00 0.00 H new ATOM 0 HA ASN A 13 16.778 -6.908 -7.263 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.550 -5.313 -4.675 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.182 -5.830 -5.641 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.156 -9.002 -3.987 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.239 -7.680 -4.716 1.00 0.00 H new ATOM 190 N TYR A 14 18.035 -4.423 -8.054 1.00 0.00 N ATOM 191 CA TYR A 14 18.067 -3.177 -8.853 1.00 0.00 C ATOM 192 C TYR A 14 16.811 -3.083 -9.725 1.00 0.00 C ATOM 193 O TYR A 14 16.410 -4.063 -10.329 1.00 0.00 O ATOM 194 CB TYR A 14 19.349 -3.177 -9.734 1.00 0.00 C ATOM 195 CG TYR A 14 19.357 -1.916 -10.621 1.00 0.00 C ATOM 196 CD1 TYR A 14 19.060 -0.674 -10.088 1.00 0.00 C ATOM 197 CD2 TYR A 14 19.647 -2.008 -11.970 1.00 0.00 C ATOM 198 CE1 TYR A 14 19.049 0.446 -10.884 1.00 0.00 C ATOM 199 CE2 TYR A 14 19.637 -0.881 -12.765 1.00 0.00 C ATOM 200 CZ TYR A 14 19.335 0.348 -12.220 1.00 0.00 C ATOM 201 OH TYR A 14 19.296 1.483 -12.994 1.00 0.00 O ATOM 0 H TYR A 14 18.900 -4.963 -8.068 1.00 0.00 H new ATOM 0 HA TYR A 14 18.086 -2.311 -8.191 1.00 0.00 H new ATOM 0 HB2 TYR A 14 20.238 -3.198 -9.103 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.378 -4.073 -10.355 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.835 -0.584 -9.036 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.883 -2.969 -12.404 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.814 1.408 -10.454 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.866 -0.962 -13.817 1.00 0.00 H new ATOM 0 HH TYR A 14 20.124 1.553 -13.514 1.00 0.00 H new ATOM 211 N THR A 15 16.243 -1.907 -9.756 1.00 0.00 N ATOM 212 CA THR A 15 15.028 -1.693 -10.561 1.00 0.00 C ATOM 213 C THR A 15 15.409 -1.096 -11.909 1.00 0.00 C ATOM 214 O THR A 15 15.397 -1.803 -12.896 1.00 0.00 O ATOM 215 CB THR A 15 14.127 -0.788 -9.715 1.00 0.00 C ATOM 216 OG1 THR A 15 13.777 -1.615 -8.621 1.00 0.00 O ATOM 217 CG2 THR A 15 12.808 -0.394 -10.327 1.00 0.00 C ATOM 0 H THR A 15 16.578 -1.086 -9.251 1.00 0.00 H new ATOM 0 HA THR A 15 14.493 -2.613 -10.796 1.00 0.00 H new ATOM 0 HB THR A 15 14.669 0.139 -9.527 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.382 -1.438 -7.871 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.262 0.245 -9.634 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.985 0.147 -11.257 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.221 -1.289 -10.534 1.00 0.00 H new ATOM 225 N SER A 16 15.733 0.173 -11.939 1.00 0.00 N ATOM 226 CA SER A 16 16.124 0.866 -13.204 1.00 0.00 C ATOM 227 C SER A 16 14.860 1.433 -13.846 1.00 0.00 C ATOM 228 O SER A 16 14.889 2.497 -14.434 1.00 0.00 O ATOM 229 CB SER A 16 16.790 -0.091 -14.245 1.00 0.00 C ATOM 230 OG SER A 16 17.624 0.772 -15.015 1.00 0.00 O ATOM 0 H SER A 16 15.743 0.773 -11.115 1.00 0.00 H new ATOM 0 HA SER A 16 16.849 1.636 -12.942 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.369 -0.874 -13.755 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.045 -0.587 -14.867 1.00 0.00 H new ATOM 0 HG SER A 16 18.294 1.186 -14.431 1.00 0.00 H new ATOM 236 N ASP A 17 13.795 0.687 -13.745 1.00 0.00 N ATOM 237 CA ASP A 17 12.497 1.106 -14.308 1.00 0.00 C ATOM 238 C ASP A 17 11.378 0.796 -13.329 1.00 0.00 C ATOM 239 O ASP A 17 10.648 -0.154 -13.501 1.00 0.00 O ATOM 240 CB ASP A 17 12.324 0.380 -15.660 1.00 0.00 C ATOM 241 CG ASP A 17 12.600 -1.128 -15.595 1.00 0.00 C ATOM 242 OD1 ASP A 17 13.784 -1.398 -15.509 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.664 -1.909 -15.637 1.00 0.00 O ATOM 0 H ASP A 17 13.779 -0.221 -13.280 1.00 0.00 H new ATOM 0 HA ASP A 17 12.462 2.182 -14.477 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.307 0.538 -16.019 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.994 0.831 -16.392 1.00 0.00 H new ATOM 248 N CYS A 18 11.283 1.606 -12.303 1.00 0.00 N ATOM 249 CA CYS A 18 10.222 1.414 -11.269 1.00 0.00 C ATOM 250 C CYS A 18 8.905 1.127 -12.000 1.00 0.00 C ATOM 251 O CYS A 18 8.305 0.086 -11.829 1.00 0.00 O ATOM 252 CB CYS A 18 10.211 2.709 -10.406 1.00 0.00 C ATOM 253 SG CYS A 18 9.697 2.631 -8.674 1.00 0.00 S ATOM 0 H CYS A 18 11.902 2.399 -12.137 1.00 0.00 H new ATOM 0 HA CYS A 18 10.392 0.571 -10.599 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.219 3.123 -10.428 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.561 3.427 -10.906 1.00 0.00 H new ATOM 258 N ASN A 19 8.504 2.070 -12.812 1.00 0.00 N ATOM 259 CA ASN A 19 7.247 1.925 -13.597 1.00 0.00 C ATOM 260 C ASN A 19 7.261 0.583 -14.325 1.00 0.00 C ATOM 261 O ASN A 19 6.239 -0.036 -14.527 1.00 0.00 O ATOM 262 CB ASN A 19 7.152 3.019 -14.631 1.00 0.00 C ATOM 263 CG ASN A 19 5.702 3.084 -15.108 1.00 0.00 C ATOM 264 OD1 ASN A 19 5.187 2.083 -15.747 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 5.009 4.052 -14.898 1.00 0.00 N flip ATOM 0 H ASN A 19 9.003 2.946 -12.965 1.00 0.00 H new ATOM 0 HA ASN A 19 6.399 1.985 -12.915 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.458 3.975 -14.205 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.821 2.814 -15.467 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.391 4.854 -14.397 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.042 4.067 -15.222 1.00 0.00 H new ATOM 272 N GLY A 20 8.439 0.183 -14.705 1.00 0.00 N ATOM 273 CA GLY A 20 8.605 -1.103 -15.430 1.00 0.00 C ATOM 274 C GLY A 20 8.362 -2.278 -14.493 1.00 0.00 C ATOM 275 O GLY A 20 7.423 -3.023 -14.680 1.00 0.00 O ATOM 0 H GLY A 20 9.304 0.699 -14.542 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.909 -1.148 -16.267 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.610 -1.165 -15.848 1.00 0.00 H new ATOM 279 N GLU A 21 9.192 -2.415 -13.498 1.00 0.00 N ATOM 280 CA GLU A 21 9.063 -3.523 -12.513 1.00 0.00 C ATOM 281 C GLU A 21 7.645 -3.520 -11.933 1.00 0.00 C ATOM 282 O GLU A 21 7.115 -4.556 -11.580 1.00 0.00 O ATOM 283 CB GLU A 21 10.093 -3.326 -11.377 1.00 0.00 C ATOM 284 CG GLU A 21 10.433 -4.710 -10.730 1.00 0.00 C ATOM 285 CD GLU A 21 11.628 -4.719 -9.756 1.00 0.00 C ATOM 286 OE1 GLU A 21 12.114 -3.665 -9.386 1.00 0.00 O ATOM 287 OE2 GLU A 21 11.989 -5.839 -9.444 1.00 0.00 O ATOM 0 H GLU A 21 9.976 -1.787 -13.322 1.00 0.00 H new ATOM 0 HA GLU A 21 9.251 -4.477 -13.006 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.999 -2.865 -11.770 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.692 -2.649 -10.622 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.552 -5.067 -10.197 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.634 -5.424 -11.529 1.00 0.00 H new ATOM 294 N CYS A 22 7.073 -2.348 -11.857 1.00 0.00 N ATOM 295 CA CYS A 22 5.705 -2.194 -11.314 1.00 0.00 C ATOM 296 C CYS A 22 4.721 -2.666 -12.369 1.00 0.00 C ATOM 297 O CYS A 22 3.779 -3.355 -12.027 1.00 0.00 O ATOM 298 CB CYS A 22 5.438 -0.712 -10.950 1.00 0.00 C ATOM 299 SG CYS A 22 5.956 -0.151 -9.303 1.00 0.00 S ATOM 0 H CYS A 22 7.511 -1.477 -12.156 1.00 0.00 H new ATOM 0 HA CYS A 22 5.591 -2.788 -10.407 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.937 -0.088 -11.691 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.368 -0.529 -11.047 1.00 0.00 H new ATOM 304 N LEU A 23 4.956 -2.286 -13.601 1.00 0.00 N ATOM 305 CA LEU A 23 4.076 -2.690 -14.717 1.00 0.00 C ATOM 306 C LEU A 23 4.174 -4.199 -14.878 1.00 0.00 C ATOM 307 O LEU A 23 3.227 -4.845 -15.278 1.00 0.00 O ATOM 308 CB LEU A 23 4.545 -2.028 -16.005 1.00 0.00 C ATOM 309 CG LEU A 23 3.882 -0.663 -16.276 1.00 0.00 C ATOM 310 CD1 LEU A 23 4.515 -0.093 -17.524 1.00 0.00 C ATOM 311 CD2 LEU A 23 2.406 -0.845 -16.543 1.00 0.00 C ATOM 0 H LEU A 23 5.743 -1.698 -13.876 1.00 0.00 H new ATOM 0 HA LEU A 23 3.049 -2.389 -14.508 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.626 -1.895 -15.962 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.339 -2.695 -16.842 1.00 0.00 H new ATOM 0 HG LEU A 23 4.015 -0.008 -15.415 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.069 0.876 -17.748 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.587 0.028 -17.366 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.346 -0.772 -18.360 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.948 0.126 -16.733 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.270 -1.487 -17.413 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.933 -1.305 -15.675 1.00 0.00 H new ATOM 323 N LEU A 24 5.336 -4.711 -14.560 1.00 0.00 N ATOM 324 CA LEU A 24 5.595 -6.168 -14.661 1.00 0.00 C ATOM 325 C LEU A 24 4.673 -6.925 -13.699 1.00 0.00 C ATOM 326 O LEU A 24 4.337 -8.071 -13.906 1.00 0.00 O ATOM 327 CB LEU A 24 7.072 -6.359 -14.331 1.00 0.00 C ATOM 328 CG LEU A 24 7.901 -6.771 -15.572 1.00 0.00 C ATOM 329 CD1 LEU A 24 9.365 -6.780 -15.203 1.00 0.00 C ATOM 330 CD2 LEU A 24 7.510 -8.154 -16.036 1.00 0.00 C ATOM 0 H LEU A 24 6.129 -4.163 -14.228 1.00 0.00 H new ATOM 0 HA LEU A 24 5.386 -6.564 -15.655 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.473 -5.433 -13.920 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.174 -7.121 -13.559 1.00 0.00 H new ATOM 0 HG LEU A 24 7.711 -6.059 -16.375 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.957 -7.069 -16.071 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.664 -5.784 -14.875 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.532 -7.493 -14.396 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.103 -8.426 -16.909 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.692 -8.871 -15.236 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.452 -8.164 -16.299 1.00 0.00 H new ATOM 342 N ARG A 25 4.325 -6.240 -12.654 1.00 0.00 N ATOM 343 CA ARG A 25 3.417 -6.804 -11.610 1.00 0.00 C ATOM 344 C ARG A 25 1.974 -6.327 -11.852 1.00 0.00 C ATOM 345 O ARG A 25 1.074 -6.721 -11.132 1.00 0.00 O ATOM 346 CB ARG A 25 3.829 -6.341 -10.178 1.00 0.00 C ATOM 347 CG ARG A 25 4.874 -7.236 -9.411 1.00 0.00 C ATOM 348 CD ARG A 25 6.316 -6.706 -9.548 1.00 0.00 C ATOM 349 NE ARG A 25 6.732 -6.923 -10.952 1.00 0.00 N ATOM 350 CZ ARG A 25 7.772 -7.632 -11.252 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.688 -8.929 -11.188 1.00 0.00 N ATOM 352 NH2 ARG A 25 8.825 -6.972 -11.597 1.00 0.00 N ATOM 0 H ARG A 25 4.637 -5.287 -12.469 1.00 0.00 H new ATOM 0 HA ARG A 25 3.490 -7.889 -11.678 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.236 -5.333 -10.252 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.927 -6.277 -9.570 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.605 -7.280 -8.356 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.826 -8.255 -9.795 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.362 -5.647 -9.292 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.984 -7.229 -8.864 1.00 0.00 H new ATOM 0 HE ARG A 25 6.184 -6.503 -11.703 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.813 -9.370 -10.905 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.497 -9.505 -11.421 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.803 -5.953 -11.621 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.680 -7.470 -11.846 1.00 0.00 H new ATOM 366 N GLY A 26 1.800 -5.498 -12.851 1.00 0.00 N ATOM 367 CA GLY A 26 0.441 -4.971 -13.175 1.00 0.00 C ATOM 368 C GLY A 26 0.116 -3.755 -12.310 1.00 0.00 C ATOM 369 O GLY A 26 -1.007 -3.281 -12.296 1.00 0.00 O ATOM 0 H GLY A 26 2.547 -5.162 -13.459 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.393 -4.698 -14.229 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.305 -5.749 -13.013 1.00 0.00 H new ATOM 373 N TYR A 27 1.126 -3.282 -11.624 1.00 0.00 N ATOM 374 CA TYR A 27 0.935 -2.108 -10.742 1.00 0.00 C ATOM 375 C TYR A 27 0.964 -0.823 -11.569 1.00 0.00 C ATOM 376 O TYR A 27 1.354 -0.818 -12.727 1.00 0.00 O ATOM 377 CB TYR A 27 2.049 -2.066 -9.682 1.00 0.00 C ATOM 378 CG TYR A 27 2.102 -3.331 -8.802 1.00 0.00 C ATOM 379 CD1 TYR A 27 0.961 -4.008 -8.412 1.00 0.00 C ATOM 380 CD2 TYR A 27 3.322 -3.802 -8.364 1.00 0.00 C ATOM 381 CE1 TYR A 27 1.045 -5.122 -7.604 1.00 0.00 C ATOM 382 CE2 TYR A 27 3.405 -4.912 -7.555 1.00 0.00 C ATOM 383 CZ TYR A 27 2.267 -5.582 -7.169 1.00 0.00 C ATOM 384 OH TYR A 27 2.364 -6.697 -6.364 1.00 0.00 O ATOM 0 H TYR A 27 2.072 -3.663 -11.642 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.032 -2.191 -10.246 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.010 -1.938 -10.180 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.902 -1.194 -9.044 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.006 -3.660 -8.744 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.226 -3.292 -8.661 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.143 -5.639 -7.310 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.371 -5.260 -7.220 1.00 0.00 H new ATOM 0 HH TYR A 27 3.306 -6.871 -6.159 1.00 0.00 H new ATOM 394 N LYS A 28 0.541 0.242 -10.927 1.00 0.00 N ATOM 395 CA LYS A 28 0.523 1.537 -11.639 1.00 0.00 C ATOM 396 C LYS A 28 1.873 2.211 -11.466 1.00 0.00 C ATOM 397 O LYS A 28 2.672 1.810 -10.639 1.00 0.00 O ATOM 398 CB LYS A 28 -0.624 2.461 -11.092 1.00 0.00 C ATOM 399 CG LYS A 28 -0.678 2.507 -9.553 1.00 0.00 C ATOM 400 CD LYS A 28 -1.614 1.386 -8.997 1.00 0.00 C ATOM 401 CE LYS A 28 -2.862 2.015 -8.295 1.00 0.00 C ATOM 402 NZ LYS A 28 -3.509 3.005 -9.208 1.00 0.00 N ATOM 0 H LYS A 28 0.216 0.261 -9.960 1.00 0.00 H new ATOM 0 HA LYS A 28 0.331 1.362 -12.698 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.483 3.472 -11.475 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.582 2.106 -11.473 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.326 2.384 -9.146 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.038 3.483 -9.226 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.936 0.736 -9.810 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.066 0.764 -8.289 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.573 1.233 -8.028 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.562 2.503 -7.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.535 3.016 -9.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.118 3.951 -9.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.326 2.737 -10.196 1.00 0.00 H new ATOM 416 N GLY A 29 2.063 3.213 -12.284 1.00 0.00 N ATOM 417 CA GLY A 29 3.317 4.009 -12.282 1.00 0.00 C ATOM 418 C GLY A 29 3.894 4.108 -10.882 1.00 0.00 C ATOM 419 O GLY A 29 3.430 4.927 -10.116 1.00 0.00 O ATOM 0 H GLY A 29 1.376 3.518 -12.973 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.046 3.548 -12.948 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.119 5.008 -12.669 1.00 0.00 H new ATOM 423 N GLY A 30 4.861 3.267 -10.612 1.00 0.00 N ATOM 424 CA GLY A 30 5.503 3.265 -9.278 1.00 0.00 C ATOM 425 C GLY A 30 6.413 4.474 -9.128 1.00 0.00 C ATOM 426 O GLY A 30 6.367 5.408 -9.909 1.00 0.00 O ATOM 0 H GLY A 30 5.230 2.580 -11.269 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.740 3.277 -8.500 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.079 2.349 -9.146 1.00 0.00 H new ATOM 430 N HIS A 31 7.219 4.406 -8.101 1.00 0.00 N ATOM 431 CA HIS A 31 8.166 5.514 -7.815 1.00 0.00 C ATOM 432 C HIS A 31 9.267 5.041 -6.871 1.00 0.00 C ATOM 433 O HIS A 31 9.183 3.968 -6.303 1.00 0.00 O ATOM 434 CB HIS A 31 7.404 6.649 -7.119 1.00 0.00 C ATOM 435 CG HIS A 31 6.786 6.029 -5.817 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.686 5.322 -5.818 1.00 0.00 N ATOM 437 CD2 HIS A 31 7.199 6.044 -4.471 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.375 4.902 -4.631 1.00 0.00 C ATOM 439 NE2 HIS A 31 6.293 5.343 -3.823 1.00 0.00 N ATOM 0 H HIS A 31 7.259 3.624 -7.447 1.00 0.00 H new ATOM 0 HA HIS A 31 8.606 5.851 -8.754 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.072 7.475 -6.877 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.624 7.049 -7.767 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.137 5.124 -6.654 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.072 6.527 -4.059 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.518 4.301 -4.365 1.00 0.00 H new ATOM 448 N CYS A 32 10.251 5.887 -6.700 1.00 0.00 N ATOM 449 CA CYS A 32 11.364 5.527 -5.793 1.00 0.00 C ATOM 450 C CYS A 32 11.006 6.074 -4.421 1.00 0.00 C ATOM 451 O CYS A 32 10.294 7.056 -4.301 1.00 0.00 O ATOM 452 CB CYS A 32 12.656 6.140 -6.315 1.00 0.00 C ATOM 453 SG CYS A 32 13.336 5.309 -7.769 1.00 0.00 S ATOM 0 H CYS A 32 10.326 6.801 -7.147 1.00 0.00 H new ATOM 0 HA CYS A 32 11.513 4.449 -5.736 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.475 7.187 -6.560 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.401 6.123 -5.519 1.00 0.00 H new ATOM 458 N GLY A 33 11.503 5.378 -3.433 1.00 0.00 N ATOM 459 CA GLY A 33 11.250 5.772 -2.037 1.00 0.00 C ATOM 460 C GLY A 33 11.284 7.277 -1.839 1.00 0.00 C ATOM 461 O GLY A 33 10.244 7.907 -1.807 1.00 0.00 O ATOM 0 H GLY A 33 12.080 4.544 -3.546 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.277 5.390 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.996 5.308 -1.392 1.00 0.00 H new ATOM 520 N VAL A 38 16.530 4.006 -1.338 1.00 0.00 N ATOM 521 CA VAL A 38 17.125 2.973 -2.227 1.00 0.00 C ATOM 522 C VAL A 38 16.118 1.819 -2.390 1.00 0.00 C ATOM 523 O VAL A 38 16.484 0.697 -2.686 1.00 0.00 O ATOM 524 CB VAL A 38 18.514 2.531 -1.566 1.00 0.00 C ATOM 525 CG1 VAL A 38 18.428 1.767 -0.263 1.00 0.00 C ATOM 526 CG2 VAL A 38 19.317 1.691 -2.524 1.00 0.00 C ATOM 0 HA VAL A 38 17.332 3.340 -3.232 1.00 0.00 H new ATOM 0 HB VAL A 38 18.989 3.485 -1.338 1.00 0.00 H new ATOM 0 HG11 VAL A 38 19.433 1.525 0.084 1.00 0.00 H new ATOM 0 HG12 VAL A 38 17.924 2.379 0.485 1.00 0.00 H new ATOM 0 HG13 VAL A 38 17.866 0.846 -0.418 1.00 0.00 H new ATOM 0 HG21 VAL A 38 20.257 1.402 -2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 38 18.752 0.797 -2.786 1.00 0.00 H new ATOM 0 HG23 VAL A 38 19.524 2.266 -3.426 1.00 0.00 H new ATOM 536 N ASN A 39 14.869 2.156 -2.204 1.00 0.00 N ATOM 537 CA ASN A 39 13.749 1.181 -2.316 1.00 0.00 C ATOM 538 C ASN A 39 12.634 1.776 -3.157 1.00 0.00 C ATOM 539 O ASN A 39 12.125 2.834 -2.818 1.00 0.00 O ATOM 540 CB ASN A 39 13.196 0.845 -0.914 1.00 0.00 C ATOM 541 CG ASN A 39 13.989 -0.305 -0.298 1.00 0.00 C ATOM 542 OD1 ASN A 39 15.181 -0.437 -0.448 1.00 0.00 O ATOM 543 ND2 ASN A 39 13.381 -1.193 0.428 1.00 0.00 N ATOM 0 H ASN A 39 14.571 3.103 -1.970 1.00 0.00 H new ATOM 0 HA ASN A 39 14.122 0.272 -2.787 1.00 0.00 H new ATOM 0 HB2 ASN A 39 13.256 1.723 -0.271 1.00 0.00 H new ATOM 0 HB3 ASN A 39 12.143 0.573 -0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.909 -1.960 0.844 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.375 -1.123 0.583 1.00 0.00 H new ATOM 550 N CYS A 40 12.276 1.088 -4.207 1.00 0.00 N ATOM 551 CA CYS A 40 11.197 1.597 -5.082 1.00 0.00 C ATOM 552 C CYS A 40 9.920 0.885 -4.621 1.00 0.00 C ATOM 553 O CYS A 40 9.925 -0.283 -4.258 1.00 0.00 O ATOM 554 CB CYS A 40 11.560 1.292 -6.565 1.00 0.00 C ATOM 555 SG CYS A 40 11.448 2.726 -7.669 1.00 0.00 S ATOM 0 H CYS A 40 12.686 0.198 -4.491 1.00 0.00 H new ATOM 0 HA CYS A 40 11.058 2.676 -5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.575 0.896 -6.605 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.898 0.510 -6.936 1.00 0.00 H new ATOM 560 N TRP A 41 8.870 1.655 -4.683 1.00 0.00 N ATOM 561 CA TRP A 41 7.531 1.186 -4.264 1.00 0.00 C ATOM 562 C TRP A 41 6.523 1.500 -5.357 1.00 0.00 C ATOM 563 O TRP A 41 6.700 2.465 -6.089 1.00 0.00 O ATOM 564 CB TRP A 41 7.130 1.925 -2.987 1.00 0.00 C ATOM 565 CG TRP A 41 8.253 1.914 -1.931 1.00 0.00 C ATOM 566 CD1 TRP A 41 9.379 2.688 -1.919 1.00 0.00 C ATOM 567 CD2 TRP A 41 8.274 1.127 -0.853 1.00 0.00 C ATOM 568 NE1 TRP A 41 10.005 2.305 -0.816 1.00 0.00 N ATOM 569 CE2 TRP A 41 9.414 1.358 -0.093 1.00 0.00 C ATOM 570 CE3 TRP A 41 7.332 0.183 -0.478 1.00 0.00 C ATOM 571 CZ2 TRP A 41 9.600 0.615 1.076 1.00 0.00 C ATOM 572 CZ3 TRP A 41 7.512 -0.553 0.673 1.00 0.00 C ATOM 573 CH2 TRP A 41 8.651 -0.342 1.461 1.00 0.00 C ATOM 0 H TRP A 41 8.891 2.618 -5.018 1.00 0.00 H new ATOM 0 HA TRP A 41 7.553 0.111 -4.085 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.873 2.956 -3.231 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.235 1.464 -2.568 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.686 3.434 -2.637 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.895 2.716 -0.535 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.455 0.024 -1.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.477 0.779 1.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.778 -1.289 0.966 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.798 -0.916 2.364 1.00 0.00 H new ATOM 584 N CYS A 42 5.487 0.701 -5.431 1.00 0.00 N ATOM 585 CA CYS A 42 4.493 1.002 -6.487 1.00 0.00 C ATOM 586 C CYS A 42 3.466 1.950 -5.897 1.00 0.00 C ATOM 587 O CYS A 42 3.343 2.091 -4.695 1.00 0.00 O ATOM 588 CB CYS A 42 3.848 -0.281 -7.005 1.00 0.00 C ATOM 589 SG CYS A 42 5.018 -1.304 -7.929 1.00 0.00 S ATOM 0 H CYS A 42 5.297 -0.105 -4.836 1.00 0.00 H new ATOM 0 HA CYS A 42 4.975 1.473 -7.344 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.452 -0.852 -6.165 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.003 -0.029 -7.646 1.00 0.00 H new ATOM 594 N GLU A 43 2.745 2.586 -6.778 1.00 0.00 N ATOM 595 CA GLU A 43 1.725 3.555 -6.324 1.00 0.00 C ATOM 596 C GLU A 43 0.346 2.945 -6.326 1.00 0.00 C ATOM 597 O GLU A 43 -0.582 3.426 -6.947 1.00 0.00 O ATOM 598 CB GLU A 43 1.834 4.812 -7.239 1.00 0.00 C ATOM 599 CG GLU A 43 2.486 5.965 -6.401 1.00 0.00 C ATOM 600 CD GLU A 43 3.404 6.838 -7.256 1.00 0.00 C ATOM 601 OE1 GLU A 43 4.301 6.240 -7.825 1.00 0.00 O ATOM 602 OE2 GLU A 43 3.183 8.033 -7.285 1.00 0.00 O ATOM 0 H GLU A 43 2.822 2.473 -7.789 1.00 0.00 H new ATOM 0 HA GLU A 43 1.904 3.848 -5.289 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.438 4.592 -8.119 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.848 5.110 -7.596 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.703 6.583 -5.961 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.056 5.537 -5.576 1.00 0.00 H new ATOM 609 N THR A 44 0.289 1.876 -5.582 1.00 0.00 N ATOM 610 CA THR A 44 -0.977 1.131 -5.445 1.00 0.00 C ATOM 611 C THR A 44 -1.781 1.665 -4.248 1.00 0.00 C ATOM 612 O THR A 44 -2.882 2.054 -4.588 1.00 0.00 O ATOM 613 CB THR A 44 -0.617 -0.380 -5.311 1.00 0.00 C ATOM 614 OG1 THR A 44 -1.836 -1.038 -5.013 1.00 0.00 O ATOM 615 CG2 THR A 44 0.248 -0.701 -4.120 1.00 0.00 C ATOM 616 OXT THR A 44 -1.302 1.657 -3.124 1.00 0.00 O ATOM 0 H THR A 44 1.076 1.489 -5.061 1.00 0.00 H new ATOM 0 HA THR A 44 -1.617 1.263 -6.317 1.00 0.00 H new ATOM 0 HB THR A 44 -0.100 -0.672 -6.225 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.674 -2.000 -4.917 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.454 -1.771 -4.098 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.187 -0.152 -4.194 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.270 -0.412 -3.206 1.00 0.00 H new