USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -55:sc= -1.06 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= -2.34! (180deg=-2.38!) USER MOD Single : A 23 MET CE :methyl -129:sc= -0.414 (180deg=-0.63) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.658 K(o=0.66,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 127:sc= 0.631 USER MOD Single : A 38 GLN : amide:sc=-0.00653 X(o=-0.0065,f=-0.06) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -101:sc= 0.374 USER MOD Single : A 43 LYS NZ :NH3+ -148:sc= -0.408 (180deg=-1.57!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 5 -12.510 -10.199 -7.298 1.00 0.00 N ATOM 2 CA SER A 5 -12.091 -9.740 -5.948 1.00 0.00 C ATOM 3 C SER A 5 -11.817 -10.921 -5.024 1.00 0.00 C ATOM 4 O SER A 5 -12.722 -11.428 -4.362 1.00 0.00 O ATOM 5 CB SER A 5 -13.200 -8.861 -5.366 1.00 0.00 C ATOM 6 OG SER A 5 -12.686 -7.966 -4.396 1.00 0.00 O ATOM 0 HA SER A 5 -11.166 -9.170 -6.035 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.680 -8.298 -6.167 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.967 -9.490 -4.915 1.00 0.00 H new ATOM 0 HG SER A 5 -13.414 -7.415 -4.041 1.00 0.00 H new ATOM 14 N GLN A 6 -10.562 -11.357 -4.984 1.00 0.00 N ATOM 15 CA GLN A 6 -10.168 -12.479 -4.141 1.00 0.00 C ATOM 16 C GLN A 6 -9.876 -12.010 -2.720 1.00 0.00 C ATOM 17 O GLN A 6 -10.248 -12.669 -1.748 1.00 0.00 O ATOM 18 CB GLN A 6 -8.939 -13.179 -4.724 1.00 0.00 C ATOM 19 CG GLN A 6 -8.486 -14.384 -3.916 1.00 0.00 C ATOM 20 CD GLN A 6 -7.252 -15.045 -4.498 1.00 0.00 C ATOM 21 OE1 GLN A 6 -7.007 -14.978 -5.702 1.00 0.00 O ATOM 22 NE2 GLN A 6 -6.465 -15.690 -3.643 1.00 0.00 N ATOM 0 H GLN A 6 -9.800 -10.950 -5.526 1.00 0.00 H new ATOM 0 HA GLN A 6 -10.996 -13.187 -4.110 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.161 -13.497 -5.742 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.119 -12.464 -4.786 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.279 -14.073 -2.892 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.296 -15.112 -3.870 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.705 -15.721 -2.652 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.621 -16.154 -3.978 1.00 0.00 H new ATOM 31 N GLY A 7 -9.208 -10.867 -2.606 1.00 0.00 N ATOM 32 CA GLY A 7 -8.877 -10.327 -1.301 1.00 0.00 C ATOM 33 C GLY A 7 -9.395 -8.915 -1.110 1.00 0.00 C ATOM 34 O GLY A 7 -10.402 -8.531 -1.706 1.00 0.00 O ATOM 0 H GLY A 7 -8.890 -10.305 -3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.295 -10.972 -0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.795 -10.334 -1.172 1.00 0.00 H new ATOM 38 N GLU A 8 -8.706 -8.142 -0.278 1.00 0.00 N ATOM 39 CA GLU A 8 -9.101 -6.767 -0.007 1.00 0.00 C ATOM 40 C GLU A 8 -8.068 -5.790 -0.555 1.00 0.00 C ATOM 41 O GLU A 8 -7.775 -4.767 0.063 1.00 0.00 O ATOM 42 CB GLU A 8 -9.278 -6.556 1.496 1.00 0.00 C ATOM 43 CG GLU A 8 -7.983 -6.672 2.284 1.00 0.00 C ATOM 44 CD GLU A 8 -8.190 -6.489 3.775 1.00 0.00 C ATOM 45 OE1 GLU A 8 -9.125 -7.109 4.325 1.00 0.00 O ATOM 46 OE2 GLU A 8 -7.418 -5.727 4.393 1.00 0.00 O ATOM 0 H GLU A 8 -7.870 -8.446 0.221 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.051 -6.579 -0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.711 -5.570 1.667 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.991 -7.288 1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.536 -7.649 2.100 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.275 -5.925 1.925 1.00 0.00 H new ATOM 53 N CYS A 9 -7.520 -6.112 -1.721 1.00 0.00 N ATOM 54 CA CYS A 9 -6.519 -5.263 -2.356 1.00 0.00 C ATOM 55 C CYS A 9 -5.297 -5.097 -1.452 1.00 0.00 C ATOM 56 O CYS A 9 -5.265 -4.214 -0.595 1.00 0.00 O ATOM 57 CB CYS A 9 -7.126 -3.898 -2.687 1.00 0.00 C ATOM 58 SG CYS A 9 -8.378 -3.952 -4.010 1.00 0.00 S ATOM 0 H CYS A 9 -7.752 -6.955 -2.246 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.195 -5.740 -3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.580 -3.485 -1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.327 -3.218 -2.983 1.00 0.00 H new ATOM 63 N PRO A 10 -4.274 -5.956 -1.628 1.00 0.00 N ATOM 64 CA PRO A 10 -3.050 -5.907 -0.818 1.00 0.00 C ATOM 65 C PRO A 10 -2.235 -4.639 -1.055 1.00 0.00 C ATOM 66 O PRO A 10 -2.716 -3.684 -1.665 1.00 0.00 O ATOM 67 CB PRO A 10 -2.265 -7.140 -1.276 1.00 0.00 C ATOM 68 CG PRO A 10 -2.785 -7.440 -2.638 1.00 0.00 C ATOM 69 CD PRO A 10 -4.234 -7.044 -2.622 1.00 0.00 C ATOM 0 HA PRO A 10 -3.276 -5.899 0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -1.194 -6.941 -1.297 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.420 -7.981 -0.600 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.236 -6.883 -3.397 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.672 -8.498 -2.875 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.570 -6.706 -3.602 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -4.876 -7.877 -2.334 1.00 0.00 H new ATOM 77 N GLU A 11 -0.999 -4.638 -0.564 1.00 0.00 N ATOM 78 CA GLU A 11 -0.114 -3.492 -0.714 1.00 0.00 C ATOM 79 C GLU A 11 0.171 -3.208 -2.183 1.00 0.00 C ATOM 80 O GLU A 11 -0.364 -3.871 -3.072 1.00 0.00 O ATOM 81 CB GLU A 11 1.200 -3.733 0.032 1.00 0.00 C ATOM 82 CG GLU A 11 1.762 -2.483 0.688 1.00 0.00 C ATOM 83 CD GLU A 11 2.421 -2.770 2.024 1.00 0.00 C ATOM 84 OE1 GLU A 11 1.702 -3.162 2.968 1.00 0.00 O ATOM 85 OE2 GLU A 11 3.654 -2.603 2.125 1.00 0.00 O ATOM 0 H GLU A 11 -0.588 -5.422 -0.057 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.615 -2.624 -0.286 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.041 -4.494 0.796 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.937 -4.130 -0.666 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.490 -2.023 0.020 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.959 -1.760 0.831 1.00 0.00 H new ATOM 92 N GLY A 12 1.016 -2.213 -2.428 1.00 0.00 N ATOM 93 CA GLY A 12 1.360 -1.845 -3.790 1.00 0.00 C ATOM 94 C GLY A 12 0.138 -1.541 -4.636 1.00 0.00 C ATOM 95 O GLY A 12 0.195 -1.600 -5.864 1.00 0.00 O ATOM 0 H GLY A 12 1.470 -1.653 -1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.013 -0.972 -3.773 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.924 -2.656 -4.251 1.00 0.00 H new ATOM 99 N ARG A 13 -0.972 -1.225 -3.975 1.00 0.00 N ATOM 100 CA ARG A 13 -2.215 -0.925 -4.666 1.00 0.00 C ATOM 101 C ARG A 13 -3.228 -0.302 -3.706 1.00 0.00 C ATOM 102 O ARG A 13 -3.019 -0.290 -2.497 1.00 0.00 O ATOM 103 CB ARG A 13 -2.770 -2.214 -5.266 1.00 0.00 C ATOM 104 CG ARG A 13 -4.241 -2.436 -4.988 1.00 0.00 C ATOM 105 CD ARG A 13 -4.610 -3.903 -5.123 1.00 0.00 C ATOM 106 NE ARG A 13 -4.980 -4.253 -6.493 1.00 0.00 N ATOM 107 CZ ARG A 13 -4.108 -4.628 -7.428 1.00 0.00 C ATOM 108 NH1 ARG A 13 -2.811 -4.702 -7.150 1.00 0.00 N ATOM 109 NH2 ARG A 13 -4.534 -4.930 -8.646 1.00 0.00 N ATOM 0 H ARG A 13 -1.032 -1.171 -2.958 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.023 -0.205 -5.461 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.612 -2.199 -6.344 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.204 -3.059 -4.873 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.480 -2.089 -3.983 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.838 -1.843 -5.680 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.768 -4.519 -4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.440 -4.131 -4.454 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.966 -4.207 -6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.476 -4.471 -6.215 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.150 -4.990 -7.872 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.528 -4.875 -8.867 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.868 -5.217 -9.363 1.00 0.00 H new ATOM 123 N ALA A 14 -4.342 0.186 -4.247 1.00 0.00 N ATOM 124 CA ALA A 14 -5.383 0.772 -3.418 1.00 0.00 C ATOM 125 C ALA A 14 -6.773 0.561 -4.014 1.00 0.00 C ATOM 126 O ALA A 14 -6.916 0.255 -5.197 1.00 0.00 O ATOM 127 CB ALA A 14 -5.118 2.249 -3.189 1.00 0.00 C ATOM 0 H ALA A 14 -4.543 0.186 -5.247 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.360 0.259 -2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.908 2.668 -2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.158 2.373 -2.688 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.097 2.768 -4.147 1.00 0.00 H new ATOM 133 N TYR A 15 -7.797 0.731 -3.176 1.00 0.00 N ATOM 134 CA TYR A 15 -9.185 0.566 -3.600 1.00 0.00 C ATOM 135 C TYR A 15 -10.018 1.781 -3.199 1.00 0.00 C ATOM 136 O TYR A 15 -10.155 2.083 -2.013 1.00 0.00 O ATOM 137 CB TYR A 15 -9.781 -0.701 -2.978 1.00 0.00 C ATOM 138 CG TYR A 15 -11.263 -0.872 -3.234 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.733 -1.233 -4.491 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.189 -0.670 -2.220 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.085 -1.390 -4.728 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.543 -0.824 -2.450 1.00 0.00 C ATOM 143 CZ TYR A 15 -13.986 -1.184 -3.704 1.00 0.00 C ATOM 144 OH TYR A 15 -15.333 -1.339 -3.938 1.00 0.00 O ATOM 0 H TYR A 15 -7.688 0.984 -2.194 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.203 0.473 -4.686 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.252 -1.570 -3.370 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.608 -0.681 -1.902 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.030 -1.393 -5.295 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.846 -0.388 -1.236 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.435 -1.673 -5.710 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.251 -0.663 -1.650 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.831 -1.158 -3.114 1.00 0.00 H new ATOM 154 N SER A 16 -10.566 2.480 -4.189 1.00 0.00 N ATOM 155 CA SER A 16 -11.377 3.665 -3.927 1.00 0.00 C ATOM 156 C SER A 16 -12.832 3.283 -3.672 1.00 0.00 C ATOM 157 O SER A 16 -13.588 3.016 -4.606 1.00 0.00 O ATOM 158 CB SER A 16 -11.272 4.649 -5.100 1.00 0.00 C ATOM 159 OG SER A 16 -12.551 5.066 -5.549 1.00 0.00 O ATOM 0 H SER A 16 -10.464 2.247 -5.177 1.00 0.00 H new ATOM 0 HA SER A 16 -10.996 4.152 -3.029 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.692 5.520 -4.794 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.733 4.179 -5.922 1.00 0.00 H new ATOM 0 HG SER A 16 -13.090 4.280 -5.777 1.00 0.00 H new ATOM 165 N GLN A 17 -13.214 3.258 -2.399 1.00 0.00 N ATOM 166 CA GLN A 17 -14.577 2.908 -2.017 1.00 0.00 C ATOM 167 C GLN A 17 -15.581 3.874 -2.633 1.00 0.00 C ATOM 168 O GLN A 17 -16.735 3.518 -2.872 1.00 0.00 O ATOM 169 CB GLN A 17 -14.719 2.906 -0.493 1.00 0.00 C ATOM 170 CG GLN A 17 -13.808 1.904 0.200 1.00 0.00 C ATOM 171 CD GLN A 17 -14.307 1.517 1.578 1.00 0.00 C ATOM 172 OE1 GLN A 17 -13.916 2.113 2.583 1.00 0.00 O ATOM 173 NE2 GLN A 17 -15.177 0.516 1.634 1.00 0.00 N ATOM 0 H GLN A 17 -12.599 3.476 -1.615 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.787 1.907 -2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.502 3.905 -0.114 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -15.754 2.685 -0.233 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -13.724 1.009 -0.416 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -12.807 2.327 0.286 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -15.474 0.050 0.777 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -15.548 0.213 2.534 1.00 0.00 H new ATOM 182 N ASP A 18 -15.132 5.093 -2.895 1.00 0.00 N ATOM 183 CA ASP A 18 -15.988 6.111 -3.490 1.00 0.00 C ATOM 184 C ASP A 18 -16.421 5.690 -4.890 1.00 0.00 C ATOM 185 O ASP A 18 -17.613 5.613 -5.187 1.00 0.00 O ATOM 186 CB ASP A 18 -15.257 7.454 -3.548 1.00 0.00 C ATOM 187 CG ASP A 18 -15.188 8.132 -2.194 1.00 0.00 C ATOM 188 OD1 ASP A 18 -15.238 7.420 -1.170 1.00 0.00 O ATOM 189 OD2 ASP A 18 -15.080 9.376 -2.159 1.00 0.00 O ATOM 0 H ASP A 18 -14.179 5.402 -2.705 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.876 6.221 -2.867 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.246 7.299 -3.926 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.764 8.111 -4.255 1.00 0.00 H new ATOM 194 N LEU A 19 -15.441 5.415 -5.745 1.00 0.00 N ATOM 195 CA LEU A 19 -15.712 4.997 -7.112 1.00 0.00 C ATOM 196 C LEU A 19 -16.119 3.529 -7.163 1.00 0.00 C ATOM 197 O LEU A 19 -16.801 3.094 -8.092 1.00 0.00 O ATOM 198 CB LEU A 19 -14.481 5.227 -7.990 1.00 0.00 C ATOM 199 CG LEU A 19 -14.147 6.697 -8.263 1.00 0.00 C ATOM 200 CD1 LEU A 19 -12.695 6.991 -7.915 1.00 0.00 C ATOM 201 CD2 LEU A 19 -14.431 7.049 -9.715 1.00 0.00 C ATOM 0 H LEU A 19 -14.450 5.475 -5.512 1.00 0.00 H new ATOM 0 HA LEU A 19 -16.539 5.597 -7.491 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.621 4.757 -7.514 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -14.634 4.721 -8.943 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.782 7.316 -7.629 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.478 8.040 -8.116 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -12.524 6.781 -6.859 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -12.041 6.363 -8.520 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -14.188 8.097 -9.890 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.823 6.422 -10.367 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -15.486 6.881 -9.930 1.00 0.00 H new ATOM 213 N GLY A 20 -15.695 2.771 -6.160 1.00 0.00 N ATOM 214 CA GLY A 20 -16.020 1.358 -6.105 1.00 0.00 C ATOM 215 C GLY A 20 -15.171 0.534 -7.054 1.00 0.00 C ATOM 216 O GLY A 20 -15.694 -0.275 -7.820 1.00 0.00 O ATOM 0 H GLY A 20 -15.130 3.110 -5.381 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.880 0.995 -5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.073 1.220 -6.350 1.00 0.00 H new ATOM 220 N LYS A 21 -13.859 0.739 -7.002 1.00 0.00 N ATOM 221 CA LYS A 21 -12.938 0.007 -7.864 1.00 0.00 C ATOM 222 C LYS A 21 -11.528 0.022 -7.286 1.00 0.00 C ATOM 223 O LYS A 21 -11.158 0.936 -6.549 1.00 0.00 O ATOM 224 CB LYS A 21 -12.932 0.612 -9.270 1.00 0.00 C ATOM 225 CG LYS A 21 -12.440 2.050 -9.312 1.00 0.00 C ATOM 226 CD LYS A 21 -11.494 2.282 -10.480 1.00 0.00 C ATOM 227 CE LYS A 21 -11.591 3.708 -11.000 1.00 0.00 C ATOM 228 NZ LYS A 21 -11.493 4.708 -9.903 1.00 0.00 N ATOM 0 H LYS A 21 -13.410 1.405 -6.373 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.277 -1.027 -7.923 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.301 0.002 -9.916 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.942 0.570 -9.679 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.292 2.725 -9.393 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.932 2.289 -8.378 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.470 2.076 -10.167 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.728 1.584 -11.284 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.796 3.885 -11.724 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.536 3.839 -11.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.376 5.658 -10.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.360 4.681 -9.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.674 4.485 -9.302 1.00 0.00 H new ATOM 242 N CYS A 22 -10.742 -0.996 -7.625 1.00 0.00 N ATOM 243 CA CYS A 22 -9.374 -1.094 -7.134 1.00 0.00 C ATOM 244 C CYS A 22 -8.369 -0.790 -8.234 1.00 0.00 C ATOM 245 O CYS A 22 -8.551 -1.173 -9.389 1.00 0.00 O ATOM 246 CB CYS A 22 -9.100 -2.486 -6.566 1.00 0.00 C ATOM 247 SG CYS A 22 -7.763 -2.535 -5.328 1.00 0.00 S ATOM 0 H CYS A 22 -11.029 -1.761 -8.235 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.260 -0.354 -6.342 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.015 -2.868 -6.113 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.846 -3.158 -7.386 1.00 0.00 H new ATOM 252 N MET A 23 -7.300 -0.108 -7.852 1.00 0.00 N ATOM 253 CA MET A 23 -6.241 0.251 -8.774 1.00 0.00 C ATOM 254 C MET A 23 -4.898 0.146 -8.054 1.00 0.00 C ATOM 255 O MET A 23 -4.856 0.022 -6.831 1.00 0.00 O ATOM 256 CB MET A 23 -6.481 1.666 -9.317 1.00 0.00 C ATOM 257 CG MET A 23 -5.249 2.549 -9.322 1.00 0.00 C ATOM 258 SD MET A 23 -5.612 4.248 -9.805 1.00 0.00 S ATOM 259 CE MET A 23 -5.771 4.067 -11.580 1.00 0.00 C ATOM 0 H MET A 23 -7.145 0.210 -6.895 1.00 0.00 H new ATOM 0 HA MET A 23 -6.232 -0.432 -9.624 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.865 1.592 -10.335 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.255 2.146 -8.718 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.801 2.546 -8.328 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.510 2.131 -10.006 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.144 4.806 -12.079 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.455 3.066 -11.873 1.00 0.00 H new ATOM 0 HE3 MET A 23 -6.811 4.219 -11.870 1.00 0.00 H new ATOM 269 N GLU A 24 -3.807 0.187 -8.804 1.00 0.00 N ATOM 270 CA GLU A 24 -2.484 0.083 -8.210 1.00 0.00 C ATOM 271 C GLU A 24 -2.155 1.292 -7.350 1.00 0.00 C ATOM 272 O GLU A 24 -2.797 2.338 -7.432 1.00 0.00 O ATOM 273 CB GLU A 24 -1.413 -0.055 -9.284 1.00 0.00 C ATOM 274 CG GLU A 24 -1.355 1.132 -10.215 1.00 0.00 C ATOM 275 CD GLU A 24 -0.441 0.906 -11.403 1.00 0.00 C ATOM 276 OE1 GLU A 24 -0.409 -0.230 -11.919 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.244 1.865 -11.816 1.00 0.00 O ATOM 0 H GLU A 24 -3.811 0.291 -9.819 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.495 -0.808 -7.582 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.442 -0.183 -8.806 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.604 -0.957 -9.866 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.360 1.356 -10.573 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.013 2.006 -9.661 1.00 0.00 H new ATOM 284 N CYS A 25 -1.129 1.118 -6.537 1.00 0.00 N ATOM 285 CA CYS A 25 -0.649 2.163 -5.647 1.00 0.00 C ATOM 286 C CYS A 25 0.379 3.026 -6.361 1.00 0.00 C ATOM 287 O CYS A 25 0.514 4.216 -6.075 1.00 0.00 O ATOM 288 CB CYS A 25 -0.042 1.542 -4.386 1.00 0.00 C ATOM 289 SG CYS A 25 0.749 2.728 -3.252 1.00 0.00 S ATOM 0 H CYS A 25 -0.603 0.246 -6.474 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.489 2.793 -5.355 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.827 1.013 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.697 0.798 -4.684 1.00 0.00 H new ATOM 294 N SER A 26 1.088 2.423 -7.310 1.00 0.00 N ATOM 295 CA SER A 26 2.083 3.146 -8.084 1.00 0.00 C ATOM 296 C SER A 26 1.432 4.326 -8.799 1.00 0.00 C ATOM 297 O SER A 26 2.110 5.270 -9.203 1.00 0.00 O ATOM 298 CB SER A 26 2.748 2.217 -9.101 1.00 0.00 C ATOM 299 OG SER A 26 3.719 1.392 -8.480 1.00 0.00 O ATOM 0 H SER A 26 0.990 1.439 -7.559 1.00 0.00 H new ATOM 0 HA SER A 26 2.848 3.521 -7.404 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.991 1.596 -9.580 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.218 2.809 -9.886 1.00 0.00 H new ATOM 0 HG SER A 26 4.128 0.806 -9.151 1.00 0.00 H new ATOM 305 N VAL A 27 0.106 4.268 -8.943 1.00 0.00 N ATOM 306 CA VAL A 27 -0.636 5.340 -9.603 1.00 0.00 C ATOM 307 C VAL A 27 -0.337 6.687 -8.957 1.00 0.00 C ATOM 308 O VAL A 27 -0.066 7.674 -9.639 1.00 0.00 O ATOM 309 CB VAL A 27 -2.159 5.079 -9.566 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.938 6.297 -10.050 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.508 3.852 -10.394 1.00 0.00 C ATOM 0 H VAL A 27 -0.471 3.494 -8.613 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.311 5.361 -10.643 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.445 4.891 -8.531 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.006 6.084 -10.013 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.716 7.150 -9.408 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.650 6.529 -11.075 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.584 3.682 -10.357 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.201 4.011 -11.428 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.990 2.982 -9.991 1.00 0.00 H new ATOM 321 N CYS A 28 -0.391 6.710 -7.637 1.00 0.00 N ATOM 322 CA CYS A 28 -0.130 7.919 -6.877 1.00 0.00 C ATOM 323 C CYS A 28 1.124 7.770 -6.022 1.00 0.00 C ATOM 324 O CYS A 28 1.552 6.656 -5.718 1.00 0.00 O ATOM 325 CB CYS A 28 -1.333 8.262 -5.994 1.00 0.00 C ATOM 326 SG CYS A 28 -1.597 7.115 -4.602 1.00 0.00 S ATOM 0 H CYS A 28 -0.616 5.896 -7.065 1.00 0.00 H new ATOM 0 HA CYS A 28 0.035 8.732 -7.584 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.203 9.270 -5.599 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.230 8.276 -6.613 1.00 0.00 H new ATOM 331 N LYS A 29 1.709 8.898 -5.636 1.00 0.00 N ATOM 332 CA LYS A 29 2.913 8.895 -4.814 1.00 0.00 C ATOM 333 C LYS A 29 2.766 9.852 -3.636 1.00 0.00 C ATOM 334 O LYS A 29 2.908 9.455 -2.480 1.00 0.00 O ATOM 335 CB LYS A 29 4.132 9.285 -5.654 1.00 0.00 C ATOM 336 CG LYS A 29 4.618 8.177 -6.573 1.00 0.00 C ATOM 337 CD LYS A 29 4.989 8.711 -7.947 1.00 0.00 C ATOM 338 CE LYS A 29 3.921 8.388 -8.982 1.00 0.00 C ATOM 339 NZ LYS A 29 4.439 7.494 -10.054 1.00 0.00 N ATOM 0 H LYS A 29 1.368 9.828 -5.880 1.00 0.00 H new ATOM 0 HA LYS A 29 3.057 7.886 -4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.884 10.161 -6.254 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.944 9.575 -4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.483 7.687 -6.127 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.840 7.420 -6.674 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.129 9.791 -7.893 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.941 8.282 -8.260 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.072 7.912 -8.491 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.555 9.313 -9.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.681 7.298 -10.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.233 7.958 -10.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.765 6.601 -9.633 1.00 0.00 H new ATOM 353 N ASN A 30 2.479 11.112 -3.939 1.00 0.00 N ATOM 354 CA ASN A 30 2.311 12.128 -2.908 1.00 0.00 C ATOM 355 C ASN A 30 1.556 13.336 -3.456 1.00 0.00 C ATOM 356 O ASN A 30 1.804 13.778 -4.578 1.00 0.00 O ATOM 357 CB ASN A 30 3.673 12.563 -2.362 1.00 0.00 C ATOM 358 CG ASN A 30 3.742 12.479 -0.850 1.00 0.00 C ATOM 359 OD1 ASN A 30 3.879 13.493 -0.165 1.00 0.00 O ATOM 360 ND2 ASN A 30 3.647 11.265 -0.320 1.00 0.00 N ATOM 0 H ASN A 30 2.358 11.455 -4.892 1.00 0.00 H new ATOM 0 HA ASN A 30 1.727 11.695 -2.096 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.452 11.935 -2.794 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.878 13.586 -2.676 1.00 0.00 H new ATOM 0 HD21 ASN A 30 3.687 11.146 0.692 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.534 10.452 -0.925 1.00 0.00 H new ATOM 367 N SER A 31 0.635 13.863 -2.658 1.00 0.00 N ATOM 368 CA SER A 31 -0.156 15.020 -3.064 1.00 0.00 C ATOM 369 C SER A 31 -0.971 14.706 -4.315 1.00 0.00 C ATOM 370 O SER A 31 -0.454 14.745 -5.432 1.00 0.00 O ATOM 371 CB SER A 31 0.755 16.223 -3.318 1.00 0.00 C ATOM 372 OG SER A 31 0.590 17.208 -2.312 1.00 0.00 O ATOM 0 H SER A 31 0.417 13.508 -1.727 1.00 0.00 H new ATOM 0 HA SER A 31 -0.845 15.263 -2.255 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.795 15.897 -3.345 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.531 16.654 -4.294 1.00 0.00 H new ATOM 0 HG SER A 31 1.184 17.966 -2.496 1.00 0.00 H new ATOM 378 N GLU A 32 -2.248 14.396 -4.118 1.00 0.00 N ATOM 379 CA GLU A 32 -3.138 14.075 -5.229 1.00 0.00 C ATOM 380 C GLU A 32 -4.592 14.055 -4.769 1.00 0.00 C ATOM 381 O GLU A 32 -4.873 14.049 -3.569 1.00 0.00 O ATOM 382 CB GLU A 32 -2.762 12.719 -5.832 1.00 0.00 C ATOM 383 CG GLU A 32 -3.380 12.468 -7.199 1.00 0.00 C ATOM 384 CD GLU A 32 -2.745 11.292 -7.915 1.00 0.00 C ATOM 385 OE1 GLU A 32 -3.038 10.138 -7.536 1.00 0.00 O ATOM 386 OE2 GLU A 32 -1.955 11.524 -8.853 1.00 0.00 O ATOM 0 H GLU A 32 -2.690 14.360 -3.200 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.027 14.847 -5.990 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.677 12.656 -5.916 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.075 11.928 -5.150 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.448 12.285 -7.083 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.274 13.363 -7.812 1.00 0.00 H new ATOM 393 N LYS A 33 -5.513 14.042 -5.727 1.00 0.00 N ATOM 394 CA LYS A 33 -6.937 14.021 -5.415 1.00 0.00 C ATOM 395 C LYS A 33 -7.465 12.590 -5.380 1.00 0.00 C ATOM 396 O LYS A 33 -8.541 12.299 -5.905 1.00 0.00 O ATOM 397 CB LYS A 33 -7.719 14.844 -6.443 1.00 0.00 C ATOM 398 CG LYS A 33 -7.647 14.283 -7.854 1.00 0.00 C ATOM 399 CD LYS A 33 -8.944 14.517 -8.611 1.00 0.00 C ATOM 400 CE LYS A 33 -9.191 13.428 -9.643 1.00 0.00 C ATOM 401 NZ LYS A 33 -8.381 13.637 -10.876 1.00 0.00 N ATOM 0 H LYS A 33 -5.299 14.046 -6.724 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.074 14.463 -4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.763 14.897 -6.135 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.336 15.864 -6.447 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.821 14.750 -8.391 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.436 13.214 -7.812 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.776 14.549 -7.908 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.908 15.487 -9.106 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.950 12.457 -9.211 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.249 13.408 -9.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.578 12.874 -11.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.629 14.552 -11.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.370 13.631 -10.632 1.00 0.00 H new ATOM 415 N SER A 34 -6.702 11.700 -4.754 1.00 0.00 N ATOM 416 CA SER A 34 -7.092 10.299 -4.645 1.00 0.00 C ATOM 417 C SER A 34 -7.488 9.962 -3.212 1.00 0.00 C ATOM 418 O SER A 34 -6.818 10.364 -2.261 1.00 0.00 O ATOM 419 CB SER A 34 -5.943 9.394 -5.098 1.00 0.00 C ATOM 420 OG SER A 34 -5.675 9.562 -6.479 1.00 0.00 O ATOM 0 H SER A 34 -5.809 11.924 -4.314 1.00 0.00 H new ATOM 0 HA SER A 34 -7.953 10.130 -5.292 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.047 9.622 -4.520 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.195 8.353 -4.897 1.00 0.00 H new ATOM 0 HG SER A 34 -4.725 9.766 -6.605 1.00 0.00 H new ATOM 426 N ASP A 35 -8.583 9.225 -3.062 1.00 0.00 N ATOM 427 CA ASP A 35 -9.068 8.839 -1.741 1.00 0.00 C ATOM 428 C ASP A 35 -8.766 7.372 -1.437 1.00 0.00 C ATOM 429 O ASP A 35 -9.071 6.885 -0.349 1.00 0.00 O ATOM 430 CB ASP A 35 -10.575 9.089 -1.639 1.00 0.00 C ATOM 431 CG ASP A 35 -10.941 10.533 -1.919 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.954 10.923 -3.105 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.214 11.275 -0.951 1.00 0.00 O ATOM 0 H ASP A 35 -9.151 8.883 -3.837 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.546 9.451 -1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -11.097 8.442 -2.344 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.919 8.817 -0.641 1.00 0.00 H new ATOM 438 N PHE A 36 -8.179 6.666 -2.402 1.00 0.00 N ATOM 439 CA PHE A 36 -7.858 5.256 -2.219 1.00 0.00 C ATOM 440 C PHE A 36 -6.395 5.034 -1.893 1.00 0.00 C ATOM 441 O PHE A 36 -6.023 3.964 -1.415 1.00 0.00 O ATOM 442 CB PHE A 36 -8.279 4.451 -3.453 1.00 0.00 C ATOM 443 CG PHE A 36 -7.251 4.377 -4.551 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.395 5.438 -4.810 1.00 0.00 C ATOM 445 CD2 PHE A 36 -7.140 3.232 -5.319 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.448 5.351 -5.812 1.00 0.00 C ATOM 447 CE2 PHE A 36 -6.199 3.140 -6.323 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.350 4.200 -6.569 1.00 0.00 C ATOM 0 H PHE A 36 -7.918 7.046 -3.312 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.424 4.901 -1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.525 3.437 -3.139 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.191 4.889 -3.859 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.470 6.341 -4.222 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.800 2.398 -5.130 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.785 6.182 -6.003 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.127 2.240 -6.916 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.610 4.129 -7.352 1.00 0.00 H new ATOM 458 N CYS A 37 -5.563 6.043 -2.104 1.00 0.00 N ATOM 459 CA CYS A 37 -4.152 5.907 -1.781 1.00 0.00 C ATOM 460 C CYS A 37 -3.974 5.573 -0.303 1.00 0.00 C ATOM 461 O CYS A 37 -2.860 5.307 0.151 1.00 0.00 O ATOM 462 CB CYS A 37 -3.383 7.179 -2.145 1.00 0.00 C ATOM 463 SG CYS A 37 -3.445 7.604 -3.916 1.00 0.00 S ATOM 0 H CYS A 37 -5.833 6.948 -2.490 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.744 5.087 -2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.785 8.012 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.341 7.059 -1.847 1.00 0.00 H new ATOM 468 N GLN A 38 -5.080 5.558 0.438 1.00 0.00 N ATOM 469 CA GLN A 38 -5.041 5.223 1.848 1.00 0.00 C ATOM 470 C GLN A 38 -5.071 3.717 2.031 1.00 0.00 C ATOM 471 O GLN A 38 -4.740 3.198 3.097 1.00 0.00 O ATOM 472 CB GLN A 38 -6.222 5.849 2.580 1.00 0.00 C ATOM 473 CG GLN A 38 -7.502 5.913 1.763 1.00 0.00 C ATOM 474 CD GLN A 38 -8.749 5.837 2.622 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.952 4.873 3.360 1.00 0.00 O ATOM 476 NE2 GLN A 38 -9.594 6.858 2.530 1.00 0.00 N ATOM 0 H GLN A 38 -6.010 5.775 0.080 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.115 5.618 2.267 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.414 5.280 3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.950 6.859 2.887 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.516 6.840 1.190 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.511 5.094 1.044 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.386 7.637 1.905 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.450 6.863 3.084 1.00 0.00 H new ATOM 485 N ASN A 39 -5.460 3.024 0.975 1.00 0.00 N ATOM 486 CA ASN A 39 -5.528 1.569 1.002 1.00 0.00 C ATOM 487 C ASN A 39 -4.131 0.979 0.871 1.00 0.00 C ATOM 488 O ASN A 39 -3.777 0.018 1.554 1.00 0.00 O ATOM 489 CB ASN A 39 -6.438 1.057 -0.115 1.00 0.00 C ATOM 490 CG ASN A 39 -7.653 0.324 0.421 1.00 0.00 C ATOM 491 OD1 ASN A 39 -7.610 -0.883 0.654 1.00 0.00 O ATOM 492 ND2 ASN A 39 -8.745 1.054 0.617 1.00 0.00 N ATOM 0 H ASN A 39 -5.734 3.443 0.087 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.950 1.253 1.956 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.765 1.897 -0.728 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.872 0.390 -0.765 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.594 0.616 0.975 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.735 2.053 0.410 1.00 0.00 H new ATOM 499 N CYS A 40 -3.346 1.580 -0.012 1.00 0.00 N ATOM 500 CA CYS A 40 -1.968 1.158 -0.261 1.00 0.00 C ATOM 501 C CYS A 40 -1.244 0.785 1.038 1.00 0.00 C ATOM 502 O CYS A 40 -0.735 -0.327 1.169 1.00 0.00 O ATOM 503 CB CYS A 40 -1.216 2.268 -1.002 1.00 0.00 C ATOM 504 SG CYS A 40 0.508 1.866 -1.429 1.00 0.00 S ATOM 0 H CYS A 40 -3.643 2.375 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.992 0.262 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.757 2.505 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.223 3.167 -0.386 1.00 0.00 H new ATOM 509 N PRO A 41 -1.195 1.701 2.026 1.00 0.00 N ATOM 510 CA PRO A 41 -0.539 1.437 3.311 1.00 0.00 C ATOM 511 C PRO A 41 -1.381 0.538 4.211 1.00 0.00 C ATOM 512 O PRO A 41 -2.225 1.019 4.968 1.00 0.00 O ATOM 513 CB PRO A 41 -0.410 2.830 3.922 1.00 0.00 C ATOM 514 CG PRO A 41 -1.580 3.572 3.380 1.00 0.00 C ATOM 515 CD PRO A 41 -1.778 3.057 1.980 1.00 0.00 C ATOM 0 HA PRO A 41 0.410 0.915 3.193 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.432 2.791 5.011 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.529 3.304 3.639 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.468 3.401 3.989 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.396 4.646 3.379 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.833 3.031 1.707 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.274 3.686 1.246 1.00 0.00 H new ATOM 523 N SER A 42 -1.152 -0.767 4.123 1.00 0.00 N ATOM 524 CA SER A 42 -1.895 -1.730 4.928 1.00 0.00 C ATOM 525 C SER A 42 -1.663 -1.497 6.419 1.00 0.00 C ATOM 526 O SER A 42 -0.770 -0.746 6.809 1.00 0.00 O ATOM 527 CB SER A 42 -1.490 -3.157 4.556 1.00 0.00 C ATOM 528 OG SER A 42 -0.290 -3.535 5.209 1.00 0.00 O ATOM 0 H SER A 42 -0.458 -1.183 3.502 1.00 0.00 H new ATOM 0 HA SER A 42 -2.956 -1.592 4.720 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.288 -3.847 4.828 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.359 -3.231 3.476 1.00 0.00 H new ATOM 0 HG SER A 42 0.460 -3.462 4.583 1.00 0.00 H new ATOM 534 N LYS A 43 -2.475 -2.152 7.245 1.00 0.00 N ATOM 535 CA LYS A 43 -2.364 -2.025 8.695 1.00 0.00 C ATOM 536 C LYS A 43 -2.685 -0.605 9.150 1.00 0.00 C ATOM 537 O LYS A 43 -2.662 0.334 8.355 1.00 0.00 O ATOM 538 CB LYS A 43 -0.958 -2.418 9.157 1.00 0.00 C ATOM 539 CG LYS A 43 -0.953 -3.353 10.357 1.00 0.00 C ATOM 540 CD LYS A 43 -0.375 -2.677 11.590 1.00 0.00 C ATOM 541 CE LYS A 43 1.104 -2.991 11.755 1.00 0.00 C ATOM 542 NZ LYS A 43 1.372 -4.454 11.685 1.00 0.00 N ATOM 0 H LYS A 43 -3.218 -2.777 6.934 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.090 -2.700 9.147 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.433 -2.897 8.331 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.401 -1.515 9.407 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.970 -3.684 10.566 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.370 -4.244 10.123 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.513 -1.598 11.513 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.919 -3.006 12.475 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.673 -2.480 10.978 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.453 -2.603 12.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.180 -4.688 12.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.532 -4.977 12.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.591 -4.720 10.704 1.00 0.00 H new ATOM 556 N THR A 44 -2.986 -0.459 10.437 1.00 0.00 N ATOM 557 CA THR A 44 -3.313 0.845 11.005 1.00 0.00 C ATOM 558 C THR A 44 -3.275 0.799 12.531 1.00 0.00 C ATOM 559 O THR A 44 -3.517 -0.244 13.136 1.00 0.00 O ATOM 560 CB THR A 44 -4.695 1.298 10.531 1.00 0.00 C ATOM 561 OG1 THR A 44 -4.982 2.604 10.997 1.00 0.00 O ATOM 562 CG2 THR A 44 -5.814 0.390 10.994 1.00 0.00 C ATOM 0 H THR A 44 -3.010 -1.228 11.107 1.00 0.00 H new ATOM 0 HA THR A 44 -2.566 1.561 10.662 1.00 0.00 H new ATOM 0 HB THR A 44 -4.651 1.268 9.442 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.869 2.876 10.682 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.767 0.768 10.623 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.649 -0.616 10.609 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.834 0.363 12.083 1.00 0.00 H new ATOM 570 N GLU A 45 -2.971 1.939 13.145 1.00 0.00 N ATOM 571 CA GLU A 45 -2.904 2.030 14.599 1.00 0.00 C ATOM 572 C GLU A 45 -2.600 3.458 15.042 1.00 0.00 C ATOM 573 O GLU A 45 -2.393 4.344 14.212 1.00 0.00 O ATOM 574 CB GLU A 45 -1.837 1.078 15.144 1.00 0.00 C ATOM 575 CG GLU A 45 -0.516 1.151 14.394 1.00 0.00 C ATOM 576 CD GLU A 45 0.342 2.319 14.840 1.00 0.00 C ATOM 577 OE1 GLU A 45 0.084 3.453 14.385 1.00 0.00 O ATOM 578 OE2 GLU A 45 1.272 2.099 15.644 1.00 0.00 O ATOM 0 H GLU A 45 -2.767 2.812 12.658 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.876 1.743 15.000 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.661 1.306 16.195 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.215 0.057 15.098 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.035 0.222 14.543 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.713 1.236 13.325 1.00 0.00 H new ATOM 585 N GLN A 46 -2.577 3.675 16.353 1.00 0.00 N ATOM 586 CA GLN A 46 -2.299 4.996 16.905 1.00 0.00 C ATOM 587 C GLN A 46 -0.838 5.384 16.675 1.00 0.00 C ATOM 588 O GLN A 46 0.072 4.637 17.035 1.00 0.00 O ATOM 589 CB GLN A 46 -2.618 5.023 18.401 1.00 0.00 C ATOM 590 CG GLN A 46 -1.772 4.062 19.221 1.00 0.00 C ATOM 591 CD GLN A 46 -2.500 3.546 20.447 1.00 0.00 C ATOM 592 OE1 GLN A 46 -2.180 3.920 21.576 1.00 0.00 O ATOM 593 NE2 GLN A 46 -3.484 2.681 20.231 1.00 0.00 N ATOM 0 H GLN A 46 -2.748 2.953 17.053 1.00 0.00 H new ATOM 0 HA GLN A 46 -2.933 5.719 16.393 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.471 6.035 18.777 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -3.671 4.780 18.544 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -1.477 3.219 18.596 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.856 4.564 19.531 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -3.715 2.399 19.278 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.009 2.299 21.018 1.00 0.00 H new ATOM 602 N PRO A 47 -0.590 6.560 16.066 1.00 0.00 N ATOM 603 CA PRO A 47 0.764 7.035 15.789 1.00 0.00 C ATOM 604 C PRO A 47 1.395 7.748 16.982 1.00 0.00 C ATOM 605 O PRO A 47 1.956 8.834 16.841 1.00 0.00 O ATOM 606 CB PRO A 47 0.543 8.011 14.639 1.00 0.00 C ATOM 607 CG PRO A 47 -0.808 8.590 14.897 1.00 0.00 C ATOM 608 CD PRO A 47 -1.611 7.517 15.592 1.00 0.00 C ATOM 0 HA PRO A 47 1.450 6.219 15.563 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.310 8.785 14.622 1.00 0.00 H new ATOM 0 HB3 PRO A 47 0.580 7.504 13.675 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -0.735 9.483 15.518 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -1.286 8.889 13.964 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -2.191 7.925 16.420 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -2.318 7.043 14.911 1.00 0.00 H new ATOM 616 N ASP A 48 1.301 7.131 18.157 1.00 0.00 N ATOM 617 CA ASP A 48 1.866 7.709 19.372 1.00 0.00 C ATOM 618 C ASP A 48 1.349 9.127 19.598 1.00 0.00 C ATOM 619 O ASP A 48 2.104 10.019 19.985 1.00 0.00 O ATOM 620 CB ASP A 48 3.393 7.717 19.294 1.00 0.00 C ATOM 621 CG ASP A 48 3.978 6.318 19.254 1.00 0.00 C ATOM 622 OD1 ASP A 48 4.115 5.764 18.143 1.00 0.00 O ATOM 623 OD2 ASP A 48 4.297 5.777 20.332 1.00 0.00 O ATOM 0 H ASP A 48 0.839 6.232 18.293 1.00 0.00 H new ATOM 0 HA ASP A 48 1.554 7.092 20.215 1.00 0.00 H new ATOM 0 HB2 ASP A 48 3.706 8.264 18.405 1.00 0.00 H new ATOM 0 HB3 ASP A 48 3.795 8.251 20.155 1.00 0.00 H new ATOM 628 N PHE A 49 0.059 9.329 19.354 1.00 0.00 N ATOM 629 CA PHE A 49 -0.557 10.639 19.533 1.00 0.00 C ATOM 630 C PHE A 49 -0.493 11.088 20.992 1.00 0.00 C ATOM 631 O PHE A 49 -0.156 12.238 21.279 1.00 0.00 O ATOM 632 CB PHE A 49 -2.010 10.621 19.053 1.00 0.00 C ATOM 633 CG PHE A 49 -2.653 11.979 19.036 1.00 0.00 C ATOM 634 CD1 PHE A 49 -3.261 12.485 20.174 1.00 0.00 C ATOM 635 CD2 PHE A 49 -2.648 12.748 17.884 1.00 0.00 C ATOM 636 CE1 PHE A 49 -3.853 13.734 20.162 1.00 0.00 C ATOM 637 CE2 PHE A 49 -3.239 13.998 17.866 1.00 0.00 C ATOM 638 CZ PHE A 49 -3.841 14.492 19.007 1.00 0.00 C ATOM 0 H PHE A 49 -0.581 8.603 19.032 1.00 0.00 H new ATOM 0 HA PHE A 49 0.006 11.353 18.932 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -2.047 10.198 18.049 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -2.590 9.962 19.699 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.272 11.897 21.080 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.177 12.367 16.990 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -4.325 14.117 21.055 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -3.230 14.587 16.961 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.301 15.469 18.996 1.00 0.00 H new ATOM 648 N PRO A 50 -0.820 10.190 21.938 1.00 0.00 N ATOM 649 CA PRO A 50 -0.803 10.498 23.369 1.00 0.00 C ATOM 650 C PRO A 50 0.610 10.475 23.947 1.00 0.00 C ATOM 651 O PRO A 50 0.895 9.738 24.890 1.00 0.00 O ATOM 652 CB PRO A 50 -1.661 9.380 23.994 1.00 0.00 C ATOM 653 CG PRO A 50 -2.172 8.560 22.849 1.00 0.00 C ATOM 654 CD PRO A 50 -1.237 8.809 21.701 1.00 0.00 C ATOM 0 HA PRO A 50 -1.180 11.500 23.573 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.069 8.770 24.677 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -2.485 9.798 24.572 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -2.195 7.502 23.109 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -3.191 8.847 22.590 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -0.391 8.121 21.708 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -1.734 8.693 20.738 1.00 0.00 H new ATOM 662 N TRP A 51 1.493 11.288 23.374 1.00 0.00 N ATOM 663 CA TRP A 51 2.875 11.357 23.833 1.00 0.00 C ATOM 664 C TRP A 51 3.451 12.755 23.618 1.00 0.00 C ATOM 665 O TRP A 51 2.713 13.710 23.375 1.00 0.00 O ATOM 666 CB TRP A 51 3.729 10.315 23.106 1.00 0.00 C ATOM 667 CG TRP A 51 4.380 9.333 24.032 1.00 0.00 C ATOM 668 CD1 TRP A 51 3.879 8.860 25.210 1.00 0.00 C ATOM 669 CD2 TRP A 51 5.656 8.706 23.857 1.00 0.00 C ATOM 670 NE1 TRP A 51 4.763 7.976 25.778 1.00 0.00 N ATOM 671 CE2 TRP A 51 5.862 7.865 24.967 1.00 0.00 C ATOM 672 CE3 TRP A 51 6.644 8.773 22.871 1.00 0.00 C ATOM 673 CZ2 TRP A 51 7.014 7.097 25.116 1.00 0.00 C ATOM 674 CZ3 TRP A 51 7.787 8.010 23.020 1.00 0.00 C ATOM 675 CH2 TRP A 51 7.963 7.182 24.135 1.00 0.00 C ATOM 0 H TRP A 51 1.276 11.907 22.593 1.00 0.00 H new ATOM 0 HA TRP A 51 2.890 11.142 24.901 1.00 0.00 H new ATOM 0 HB2 TRP A 51 3.104 9.775 22.395 1.00 0.00 H new ATOM 0 HB3 TRP A 51 4.500 10.826 22.529 1.00 0.00 H new ATOM 0 HD1 TRP A 51 2.926 9.140 25.634 1.00 0.00 H new ATOM 0 HE1 TRP A 51 4.624 7.482 26.660 1.00 0.00 H new ATOM 0 HE3 TRP A 51 6.517 9.410 22.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 7.153 6.457 25.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 8.557 8.053 22.264 1.00 0.00 H new ATOM 0 HH2 TRP A 51 8.867 6.598 24.222 1.00 0.00 H new ATOM 686 N ILE A 52 4.773 12.866 23.707 1.00 0.00 N ATOM 687 CA ILE A 52 5.448 14.145 23.521 1.00 0.00 C ATOM 688 C ILE A 52 5.262 14.654 22.094 1.00 0.00 C ATOM 689 O ILE A 52 5.324 13.885 21.135 1.00 0.00 O ATOM 690 CB ILE A 52 6.959 14.035 23.843 1.00 0.00 C ATOM 691 CG1 ILE A 52 7.176 13.908 25.353 1.00 0.00 C ATOM 692 CG2 ILE A 52 7.722 15.241 23.304 1.00 0.00 C ATOM 693 CD1 ILE A 52 6.426 12.756 25.982 1.00 0.00 C ATOM 0 H ILE A 52 5.398 12.085 23.907 1.00 0.00 H new ATOM 0 HA ILE A 52 4.996 14.855 24.214 1.00 0.00 H new ATOM 0 HB ILE A 52 7.343 13.140 23.354 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.241 13.786 25.549 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.868 14.836 25.834 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.780 15.139 23.544 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.598 15.296 22.222 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.333 16.151 23.760 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.629 12.731 27.053 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.356 12.886 25.819 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.751 11.819 25.529 1.00 0.00 H new ATOM 705 N TRP A 53 5.032 15.956 21.964 1.00 0.00 N ATOM 706 CA TRP A 53 4.837 16.573 20.658 1.00 0.00 C ATOM 707 C TRP A 53 6.113 16.497 19.825 1.00 0.00 C ATOM 708 O TRP A 53 7.133 17.089 20.178 1.00 0.00 O ATOM 709 CB TRP A 53 4.404 18.032 20.818 1.00 0.00 C ATOM 710 CG TRP A 53 3.575 18.534 19.677 1.00 0.00 C ATOM 711 CD1 TRP A 53 3.766 19.687 18.971 1.00 0.00 C ATOM 712 CD2 TRP A 53 2.424 17.902 19.109 1.00 0.00 C ATOM 713 NE1 TRP A 53 2.804 19.809 17.997 1.00 0.00 N ATOM 714 CE2 TRP A 53 1.968 18.725 18.063 1.00 0.00 C ATOM 715 CE3 TRP A 53 1.733 16.717 19.383 1.00 0.00 C ATOM 716 CZ2 TRP A 53 0.854 18.401 17.291 1.00 0.00 C ATOM 717 CZ3 TRP A 53 0.627 16.398 18.617 1.00 0.00 C ATOM 718 CH2 TRP A 53 0.198 17.237 17.582 1.00 0.00 C ATOM 0 H TRP A 53 4.976 16.605 22.749 1.00 0.00 H new ATOM 0 HA TRP A 53 4.052 16.024 20.138 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.837 18.136 21.743 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.291 18.658 20.916 1.00 0.00 H new ATOM 0 HD1 TRP A 53 4.558 20.399 19.152 1.00 0.00 H new ATOM 0 HE1 TRP A 53 2.725 20.580 17.334 1.00 0.00 H new ATOM 0 HE3 TRP A 53 2.058 16.063 20.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.521 19.046 16.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 0.085 15.486 18.821 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -0.669 16.959 17.001 1.00 0.00 H new ATOM 729 N VAL A 54 6.046 15.766 18.718 1.00 0.00 N ATOM 730 CA VAL A 54 7.196 15.611 17.834 1.00 0.00 C ATOM 731 C VAL A 54 7.169 16.645 16.713 1.00 0.00 C ATOM 732 O VAL A 54 6.289 16.540 15.833 1.00 0.00 O ATOM 733 CB VAL A 54 7.242 14.201 17.217 1.00 0.00 C ATOM 734 CG1 VAL A 54 8.543 13.993 16.457 1.00 0.00 C ATOM 735 CG2 VAL A 54 7.069 13.140 18.293 1.00 0.00 C ATOM 0 H VAL A 54 5.208 15.272 18.411 1.00 0.00 H new ATOM 0 HA VAL A 54 8.088 15.762 18.442 1.00 0.00 H new ATOM 0 HB VAL A 54 6.417 14.107 16.511 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.558 12.991 16.028 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.620 14.731 15.658 1.00 0.00 H new ATOM 0 HG13 VAL A 54 9.385 14.108 17.139 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.104 12.150 17.837 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.871 13.231 19.026 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.108 13.277 18.788 1.00 0.00 H new TER 745 VAL A 54