USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 373 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 26 CYS SG : rot 149:sc= -0.351 USER MOD Set 1.2: A 29 CYS SG : rot 34:sc= 0.703 USER MOD Set 1.3: A 55 CYS SG : rot -126:sc= 1.28 USER MOD Set 1.4: A 58 CYS SG : rot 83:sc= -1.33 USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 21 ASN : amide:sc= -5.26! C(o=-5.3!,f=-11!) USER MOD Set 3.1: A 9 CYS SG : rot 142:sc= 0.938 USER MOD Set 3.2: A 12 CYS SG : rot -43:sc= -1.01 USER MOD Set 3.3: A 23 MET CE :methyl -156:sc= -0.754 (180deg=-0.797) USER MOD Set 3.4: A 34 HIS : no HD1:sc= -0.807 K(o=-2.9,f=-6.5) USER MOD Set 3.5: A 37 CYS SG : rot 174:sc= -1.26 USER MOD Set 4.1: A 10 THR OG1 : rot -140:sc= -0.688 USER MOD Set 4.2: A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.157 K(o=-0.16,f=-1.3) USER MOD Single : A 17 SER OG : rot 30:sc= 0.469 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.15 K(o=-0.15,f=-3.2!) USER MOD Single : A 35 GLN : amide:sc= -1.37 K(o=-1.4,f=-5.5!) USER MOD Single : A 38 HIS : no HE2:sc= 0.266 K(o=0.27,f=-8.9!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.083 X(o=-0.083,f=-0.083) USER MOD Single : A 44 SER OG : rot 180:sc= -0.0221 USER MOD Single : A 45 SER OG : rot 105:sc= 0.0111 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 172:sc=-0.00532 (180deg=-0.103) USER MOD Single : A 57 GLN : amide:sc= -0.907 K(o=-0.91,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.961 -0.312 -4.114 1.00 0.00 N ATOM 60 CA GLY A 7 -11.721 -1.007 -3.826 1.00 0.00 C ATOM 61 C GLY A 7 -11.255 -1.866 -4.985 1.00 0.00 C ATOM 62 O GLY A 7 -11.051 -3.070 -4.833 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.947 -0.278 -3.584 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.856 -1.634 -2.944 1.00 0.00 H new ATOM 66 N VAL A 8 -11.089 -1.246 -6.150 1.00 0.00 N ATOM 67 CA VAL A 8 -10.645 -1.961 -7.340 1.00 0.00 C ATOM 68 C VAL A 8 -9.374 -1.343 -7.911 1.00 0.00 C ATOM 69 O VAL A 8 -8.988 -0.235 -7.538 1.00 0.00 O ATOM 70 CB VAL A 8 -11.734 -1.968 -8.429 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.567 -3.171 -9.344 1.00 0.00 C ATOM 72 CG2 VAL A 8 -13.118 -1.956 -7.798 1.00 0.00 C ATOM 0 H VAL A 8 -11.256 -0.250 -6.294 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.440 -2.987 -7.035 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.626 -1.066 -9.032 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.345 -3.159 -10.107 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.589 -3.131 -9.823 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.647 -4.087 -8.759 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.875 -1.961 -8.582 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.239 -2.839 -7.170 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.232 -1.059 -7.189 1.00 0.00 H new ATOM 82 N CYS A 9 -8.727 -2.066 -8.819 1.00 0.00 N ATOM 83 CA CYS A 9 -7.499 -1.589 -9.444 1.00 0.00 C ATOM 84 C CYS A 9 -7.721 -0.240 -10.120 1.00 0.00 C ATOM 85 O CYS A 9 -8.858 0.190 -10.317 1.00 0.00 O ATOM 86 CB CYS A 9 -6.994 -2.608 -10.467 1.00 0.00 C ATOM 87 SG CYS A 9 -5.254 -2.374 -10.953 1.00 0.00 S ATOM 0 H CYS A 9 -9.033 -2.985 -9.139 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.748 -1.465 -8.664 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.113 -3.610 -10.055 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.620 -2.553 -11.358 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.682 -3.533 -11.089 1.00 0.00 H new ATOM 92 N THR A 10 -6.626 0.426 -10.474 1.00 0.00 N ATOM 93 CA THR A 10 -6.700 1.727 -11.127 1.00 0.00 C ATOM 94 C THR A 10 -6.175 1.655 -12.557 1.00 0.00 C ATOM 95 O THR A 10 -6.310 2.607 -13.326 1.00 0.00 O ATOM 96 CB THR A 10 -5.900 2.791 -10.352 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.342 2.842 -8.991 1.00 0.00 O ATOM 98 CG2 THR A 10 -6.058 4.161 -10.994 1.00 0.00 C ATOM 0 H THR A 10 -5.677 0.085 -10.319 1.00 0.00 H new ATOM 0 HA THR A 10 -7.752 2.013 -11.142 1.00 0.00 H new ATOM 0 HB THR A 10 -4.846 2.513 -10.381 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.374 3.775 -8.692 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.484 4.896 -10.429 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.693 4.126 -12.020 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.111 4.444 -10.993 1.00 0.00 H new ATOM 106 N ILE A 11 -5.578 0.520 -12.906 1.00 0.00 N ATOM 107 CA ILE A 11 -5.036 0.324 -14.245 1.00 0.00 C ATOM 108 C ILE A 11 -5.986 -0.498 -15.108 1.00 0.00 C ATOM 109 O ILE A 11 -6.285 -0.131 -16.245 1.00 0.00 O ATOM 110 CB ILE A 11 -3.665 -0.377 -14.200 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.679 0.437 -13.359 1.00 0.00 C ATOM 112 CG2 ILE A 11 -3.127 -0.579 -15.608 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.796 0.179 -11.873 1.00 0.00 C ATOM 0 H ILE A 11 -5.458 -0.277 -12.281 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.915 1.314 -14.684 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.789 -1.355 -13.736 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.663 0.207 -13.681 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.841 1.498 -13.549 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.158 -1.075 -15.559 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.822 -1.195 -16.178 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.015 0.389 -16.097 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.067 0.789 -11.339 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.801 0.436 -11.537 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.604 -0.875 -11.670 1.00 0.00 H new ATOM 125 N CYS A 12 -6.460 -1.612 -14.561 1.00 0.00 N ATOM 126 CA CYS A 12 -7.379 -2.487 -15.279 1.00 0.00 C ATOM 127 C CYS A 12 -8.770 -2.445 -14.655 1.00 0.00 C ATOM 128 O CYS A 12 -9.743 -2.905 -15.253 1.00 0.00 O ATOM 129 CB CYS A 12 -6.851 -3.923 -15.281 1.00 0.00 C ATOM 130 SG CYS A 12 -6.703 -4.663 -13.623 1.00 0.00 S ATOM 0 H CYS A 12 -6.223 -1.931 -13.622 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.451 -2.132 -16.307 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.514 -4.542 -15.885 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.873 -3.939 -15.763 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.197 -3.791 -12.802 1.00 0.00 H new ATOM 135 N GLN A 13 -8.856 -1.891 -13.450 1.00 0.00 N ATOM 136 CA GLN A 13 -10.128 -1.790 -12.745 1.00 0.00 C ATOM 137 C GLN A 13 -10.717 -3.172 -12.483 1.00 0.00 C ATOM 138 O GLN A 13 -11.876 -3.434 -12.805 1.00 0.00 O ATOM 139 CB GLN A 13 -11.116 -0.946 -13.551 1.00 0.00 C ATOM 140 CG GLN A 13 -10.903 0.552 -13.398 1.00 0.00 C ATOM 141 CD GLN A 13 -11.239 1.051 -12.007 1.00 0.00 C ATOM 142 OE1 GLN A 13 -11.930 0.376 -11.243 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.751 2.238 -11.669 1.00 0.00 N ATOM 0 H GLN A 13 -8.060 -1.505 -12.942 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.945 -1.306 -11.786 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -11.032 -1.211 -14.605 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -12.131 -1.194 -13.240 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.864 0.792 -13.625 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -11.519 1.079 -14.127 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.183 2.764 -12.333 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -10.944 2.624 -10.745 1.00 0.00 H new ATOM 152 N GLU A 14 -9.911 -4.053 -11.899 1.00 0.00 N ATOM 153 CA GLU A 14 -10.353 -5.409 -11.596 1.00 0.00 C ATOM 154 C GLU A 14 -10.161 -5.726 -10.116 1.00 0.00 C ATOM 155 O GLU A 14 -9.099 -5.470 -9.549 1.00 0.00 O ATOM 156 CB GLU A 14 -9.587 -6.422 -12.450 1.00 0.00 C ATOM 157 CG GLU A 14 -10.132 -6.563 -13.861 1.00 0.00 C ATOM 158 CD GLU A 14 -11.409 -7.379 -13.915 1.00 0.00 C ATOM 159 OE1 GLU A 14 -12.224 -7.267 -12.975 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.593 -8.129 -14.896 1.00 0.00 O ATOM 0 H GLU A 14 -8.949 -3.852 -11.626 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.415 -5.478 -11.829 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.540 -6.123 -12.502 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.617 -7.395 -11.959 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.321 -5.572 -14.274 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.378 -7.033 -14.492 1.00 0.00 H new ATOM 167 N GLU A 15 -11.196 -6.285 -9.496 1.00 0.00 N ATOM 168 CA GLU A 15 -11.141 -6.636 -8.082 1.00 0.00 C ATOM 169 C GLU A 15 -10.417 -7.964 -7.879 1.00 0.00 C ATOM 170 O GLU A 15 -9.808 -8.198 -6.835 1.00 0.00 O ATOM 171 CB GLU A 15 -12.553 -6.717 -7.499 1.00 0.00 C ATOM 172 CG GLU A 15 -13.161 -5.360 -7.186 1.00 0.00 C ATOM 173 CD GLU A 15 -14.561 -5.467 -6.614 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.736 -6.178 -5.603 1.00 0.00 O ATOM 175 OE2 GLU A 15 -15.482 -4.839 -7.177 1.00 0.00 O ATOM 0 H GLU A 15 -12.082 -6.504 -9.951 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.585 -5.856 -7.561 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.198 -7.241 -8.204 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.527 -7.313 -6.587 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.522 -4.834 -6.477 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.189 -4.760 -8.095 1.00 0.00 H new ATOM 182 N TYR A 16 -10.489 -8.830 -8.884 1.00 0.00 N ATOM 183 CA TYR A 16 -9.845 -10.136 -8.815 1.00 0.00 C ATOM 184 C TYR A 16 -8.386 -10.001 -8.390 1.00 0.00 C ATOM 185 O TYR A 16 -7.627 -9.224 -8.970 1.00 0.00 O ATOM 186 CB TYR A 16 -9.930 -10.842 -10.169 1.00 0.00 C ATOM 187 CG TYR A 16 -8.765 -10.538 -11.085 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.496 -11.032 -10.813 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.935 -9.756 -12.221 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.429 -10.757 -11.646 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.874 -9.477 -13.060 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.623 -9.979 -12.769 1.00 0.00 C ATOM 193 OH TYR A 16 -5.563 -9.702 -13.602 1.00 0.00 O ATOM 0 H TYR A 16 -10.987 -8.651 -9.756 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.369 -10.733 -8.068 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.981 -11.918 -10.005 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.856 -10.550 -10.664 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.341 -11.642 -9.935 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.913 -9.360 -12.452 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.448 -11.149 -11.420 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.023 -8.869 -13.940 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.869 -9.143 -14.347 1.00 0.00 H new ATOM 203 N SER A 17 -8.000 -10.766 -7.373 1.00 0.00 N ATOM 204 CA SER A 17 -6.632 -10.731 -6.867 1.00 0.00 C ATOM 205 C SER A 17 -6.098 -12.143 -6.649 1.00 0.00 C ATOM 206 O SER A 17 -6.688 -12.935 -5.916 1.00 0.00 O ATOM 207 CB SER A 17 -6.571 -9.943 -5.557 1.00 0.00 C ATOM 208 OG SER A 17 -7.323 -10.583 -4.541 1.00 0.00 O ATOM 0 H SER A 17 -8.614 -11.417 -6.884 1.00 0.00 H new ATOM 0 HA SER A 17 -6.008 -10.236 -7.611 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.534 -9.843 -5.237 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.954 -8.935 -5.717 1.00 0.00 H new ATOM 0 HG SER A 17 -7.320 -11.551 -4.692 1.00 0.00 H new ATOM 214 N GLU A 18 -4.975 -12.450 -7.293 1.00 0.00 N ATOM 215 CA GLU A 18 -4.361 -13.767 -7.170 1.00 0.00 C ATOM 216 C GLU A 18 -2.896 -13.725 -7.595 1.00 0.00 C ATOM 217 O GLU A 18 -2.585 -13.651 -8.784 1.00 0.00 O ATOM 218 CB GLU A 18 -5.121 -14.789 -8.019 1.00 0.00 C ATOM 219 CG GLU A 18 -4.414 -16.129 -8.134 1.00 0.00 C ATOM 220 CD GLU A 18 -4.470 -16.931 -6.848 1.00 0.00 C ATOM 221 OE1 GLU A 18 -4.581 -16.314 -5.768 1.00 0.00 O ATOM 222 OE2 GLU A 18 -4.402 -18.176 -6.922 1.00 0.00 O ATOM 0 H GLU A 18 -4.473 -11.805 -7.904 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.409 -14.067 -6.123 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.109 -14.945 -7.587 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.271 -14.380 -9.018 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.868 -16.707 -8.938 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.372 -15.963 -8.409 1.00 0.00 H new ATOM 229 N ALA A 19 -2.000 -13.773 -6.615 1.00 0.00 N ATOM 230 CA ALA A 19 -0.569 -13.742 -6.886 1.00 0.00 C ATOM 231 C ALA A 19 -0.199 -14.721 -7.995 1.00 0.00 C ATOM 232 O ALA A 19 -0.947 -15.645 -8.316 1.00 0.00 O ATOM 233 CB ALA A 19 0.215 -14.056 -5.620 1.00 0.00 C ATOM 0 H ALA A 19 -2.241 -13.834 -5.626 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.310 -12.738 -7.222 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.283 -14.029 -5.837 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.018 -13.316 -4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.057 -15.048 -5.260 1.00 0.00 H new ATOM 239 N PRO A 20 0.983 -14.517 -8.596 1.00 0.00 N ATOM 240 CA PRO A 20 1.882 -13.421 -8.223 1.00 0.00 C ATOM 241 C PRO A 20 1.331 -12.057 -8.624 1.00 0.00 C ATOM 242 O PRO A 20 1.939 -11.025 -8.345 1.00 0.00 O ATOM 243 CB PRO A 20 3.162 -13.731 -9.003 1.00 0.00 C ATOM 244 CG PRO A 20 2.708 -14.538 -10.170 1.00 0.00 C ATOM 245 CD PRO A 20 1.532 -15.340 -9.687 1.00 0.00 C ATOM 0 HA PRO A 20 2.027 -13.363 -7.144 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.661 -12.817 -9.324 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.874 -14.285 -8.391 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.426 -13.894 -11.003 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.505 -15.190 -10.527 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.800 -15.497 -10.479 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.836 -16.325 -9.333 1.00 0.00 H new ATOM 253 N ASN A 21 0.175 -12.060 -9.280 1.00 0.00 N ATOM 254 CA ASN A 21 -0.458 -10.822 -9.720 1.00 0.00 C ATOM 255 C ASN A 21 -1.390 -10.275 -8.643 1.00 0.00 C ATOM 256 O ASN A 21 -2.496 -9.823 -8.936 1.00 0.00 O ATOM 257 CB ASN A 21 -1.240 -11.056 -11.014 1.00 0.00 C ATOM 258 CG ASN A 21 -1.576 -9.762 -11.729 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.070 -8.696 -11.377 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.433 -9.849 -12.739 1.00 0.00 N ATOM 0 H ASN A 21 -0.342 -12.906 -9.519 1.00 0.00 H new ATOM 0 HA ASN A 21 0.327 -10.088 -9.905 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.656 -11.694 -11.678 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.161 -11.592 -10.786 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.697 -9.011 -13.258 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.828 -10.754 -12.996 1.00 0.00 H new ATOM 267 N GLU A 22 -0.933 -10.320 -7.395 1.00 0.00 N ATOM 268 CA GLU A 22 -1.726 -9.828 -6.274 1.00 0.00 C ATOM 269 C GLU A 22 -1.980 -8.329 -6.403 1.00 0.00 C ATOM 270 O GLU A 22 -1.391 -7.660 -7.252 1.00 0.00 O ATOM 271 CB GLU A 22 -1.018 -10.125 -4.950 1.00 0.00 C ATOM 272 CG GLU A 22 -1.399 -11.464 -4.343 1.00 0.00 C ATOM 273 CD GLU A 22 -0.462 -11.887 -3.228 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.750 -11.602 -3.331 1.00 0.00 O ATOM 275 OE2 GLU A 22 -0.941 -12.504 -2.253 1.00 0.00 O ATOM 0 H GLU A 22 -0.019 -10.691 -7.135 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.686 -10.344 -6.288 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.060 -10.102 -5.111 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.251 -9.333 -4.238 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.416 -11.407 -3.956 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.397 -12.226 -5.123 1.00 0.00 H new ATOM 282 N MET A 23 -2.860 -7.809 -5.554 1.00 0.00 N ATOM 283 CA MET A 23 -3.192 -6.389 -5.572 1.00 0.00 C ATOM 284 C MET A 23 -2.697 -5.699 -4.305 1.00 0.00 C ATOM 285 O MET A 23 -2.700 -6.288 -3.224 1.00 0.00 O ATOM 286 CB MET A 23 -4.703 -6.198 -5.714 1.00 0.00 C ATOM 287 CG MET A 23 -5.126 -4.740 -5.797 1.00 0.00 C ATOM 288 SD MET A 23 -6.904 -4.520 -5.591 1.00 0.00 S ATOM 289 CE MET A 23 -7.470 -4.738 -7.276 1.00 0.00 C ATOM 0 H MET A 23 -3.356 -8.349 -4.845 1.00 0.00 H new ATOM 0 HA MET A 23 -2.694 -5.936 -6.429 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.044 -6.718 -6.609 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.201 -6.665 -4.864 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.602 -4.169 -5.030 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.823 -4.332 -6.761 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.427 -4.233 -7.406 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.739 -4.312 -7.963 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.589 -5.801 -7.485 1.00 0.00 H new ATOM 299 N VAL A 24 -2.272 -4.447 -4.445 1.00 0.00 N ATOM 300 CA VAL A 24 -1.775 -3.677 -3.311 1.00 0.00 C ATOM 301 C VAL A 24 -2.475 -2.326 -3.216 1.00 0.00 C ATOM 302 O VAL A 24 -2.588 -1.603 -4.206 1.00 0.00 O ATOM 303 CB VAL A 24 -0.255 -3.449 -3.411 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.248 -2.668 -2.206 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.475 -4.778 -3.537 1.00 0.00 C ATOM 0 H VAL A 24 -2.262 -3.945 -5.333 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.990 -4.258 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.051 -2.861 -4.306 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.324 -2.516 -2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.253 -1.701 -2.165 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.034 -3.227 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.548 -4.599 -3.607 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.266 -5.392 -2.661 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.135 -5.296 -4.434 1.00 0.00 H new ATOM 315 N ILE A 25 -2.943 -1.992 -2.018 1.00 0.00 N ATOM 316 CA ILE A 25 -3.631 -0.727 -1.793 1.00 0.00 C ATOM 317 C ILE A 25 -2.677 0.326 -1.238 1.00 0.00 C ATOM 318 O ILE A 25 -1.888 0.051 -0.334 1.00 0.00 O ATOM 319 CB ILE A 25 -4.814 -0.894 -0.821 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.807 -1.923 -1.364 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.501 0.443 -0.588 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.442 -1.516 -2.675 1.00 0.00 C ATOM 0 H ILE A 25 -2.858 -2.580 -1.189 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.010 -0.398 -2.760 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.432 -1.255 0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.294 -2.875 -1.498 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.591 -2.085 -0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.335 0.308 0.101 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.788 1.149 -0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.873 0.831 -1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.134 -2.292 -3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.984 -0.579 -2.542 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.666 -1.382 -3.429 1.00 0.00 H new ATOM 334 N CYS A 26 -2.757 1.535 -1.785 1.00 0.00 N ATOM 335 CA CYS A 26 -1.902 2.631 -1.345 1.00 0.00 C ATOM 336 C CYS A 26 -2.415 3.231 -0.039 1.00 0.00 C ATOM 337 O CYS A 26 -3.614 3.458 0.123 1.00 0.00 O ATOM 338 CB CYS A 26 -1.832 3.715 -2.423 1.00 0.00 C ATOM 339 SG CYS A 26 -0.846 5.172 -1.950 1.00 0.00 S ATOM 0 H CYS A 26 -3.405 1.780 -2.533 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.902 2.232 -1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.410 3.283 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.845 4.038 -2.665 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.296 5.686 -3.010 1.00 0.00 H new ATOM 344 N ASP A 27 -1.499 3.484 0.889 1.00 0.00 N ATOM 345 CA ASP A 27 -1.858 4.058 2.181 1.00 0.00 C ATOM 346 C ASP A 27 -2.305 5.508 2.025 1.00 0.00 C ATOM 347 O ASP A 27 -3.221 5.964 2.711 1.00 0.00 O ATOM 348 CB ASP A 27 -0.673 3.977 3.145 1.00 0.00 C ATOM 349 CG ASP A 27 -1.094 4.134 4.593 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.649 5.198 4.937 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.868 3.193 5.383 1.00 0.00 O ATOM 0 H ASP A 27 -0.503 3.301 0.771 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.689 3.483 2.589 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.169 3.019 3.018 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.050 4.753 2.894 1.00 0.00 H new ATOM 356 N LYS A 28 -1.652 6.230 1.121 1.00 0.00 N ATOM 357 CA LYS A 28 -1.981 7.628 0.874 1.00 0.00 C ATOM 358 C LYS A 28 -3.275 7.750 0.075 1.00 0.00 C ATOM 359 O LYS A 28 -4.318 8.118 0.616 1.00 0.00 O ATOM 360 CB LYS A 28 -0.839 8.318 0.125 1.00 0.00 C ATOM 361 CG LYS A 28 -1.047 9.811 -0.060 1.00 0.00 C ATOM 362 CD LYS A 28 0.276 10.558 -0.102 1.00 0.00 C ATOM 363 CE LYS A 28 0.153 11.867 -0.866 1.00 0.00 C ATOM 364 NZ LYS A 28 -0.760 12.824 -0.183 1.00 0.00 N ATOM 0 H LYS A 28 -0.890 5.869 0.546 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.123 8.117 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.092 8.154 0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.724 7.852 -0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.597 9.991 -0.984 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.658 10.198 0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.614 10.759 0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.034 9.931 -0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.139 12.319 -0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.217 11.667 -1.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.817 13.704 -0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.708 12.403 -0.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.394 13.035 0.767 1.00 0.00 H new ATOM 378 N CYS A 29 -3.200 7.439 -1.214 1.00 0.00 N ATOM 379 CA CYS A 29 -4.364 7.512 -2.088 1.00 0.00 C ATOM 380 C CYS A 29 -5.476 6.592 -1.592 1.00 0.00 C ATOM 381 O CYS A 29 -6.564 7.048 -1.243 1.00 0.00 O ATOM 382 CB CYS A 29 -3.978 7.136 -3.520 1.00 0.00 C ATOM 383 SG CYS A 29 -2.394 7.845 -4.073 1.00 0.00 S ATOM 0 H CYS A 29 -2.344 7.134 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.732 8.538 -2.075 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.925 6.050 -3.597 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.767 7.465 -4.196 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.573 7.910 -3.067 1.00 0.00 H new ATOM 388 N GLY A 30 -5.193 5.293 -1.562 1.00 0.00 N ATOM 389 CA GLY A 30 -6.178 4.330 -1.106 1.00 0.00 C ATOM 390 C GLY A 30 -6.592 3.363 -2.198 1.00 0.00 C ATOM 391 O GLY A 30 -7.240 2.353 -1.928 1.00 0.00 O ATOM 0 H GLY A 30 -4.299 4.891 -1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.771 3.770 -0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.058 4.860 -0.741 1.00 0.00 H new ATOM 395 N GLN A 31 -6.218 3.675 -3.435 1.00 0.00 N ATOM 396 CA GLN A 31 -6.558 2.828 -4.572 1.00 0.00 C ATOM 397 C GLN A 31 -5.675 1.585 -4.607 1.00 0.00 C ATOM 398 O GLN A 31 -4.635 1.531 -3.952 1.00 0.00 O ATOM 399 CB GLN A 31 -6.411 3.608 -5.879 1.00 0.00 C ATOM 400 CG GLN A 31 -7.340 4.808 -5.978 1.00 0.00 C ATOM 401 CD GLN A 31 -8.745 4.425 -6.398 1.00 0.00 C ATOM 402 OE1 GLN A 31 -9.229 3.340 -6.071 1.00 0.00 O ATOM 403 NE2 GLN A 31 -9.410 5.315 -7.125 1.00 0.00 N ATOM 0 H GLN A 31 -5.680 4.508 -3.675 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.595 2.513 -4.460 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.380 3.948 -5.976 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.606 2.938 -6.716 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.378 5.314 -5.013 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.932 5.520 -6.695 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.971 6.201 -7.373 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.360 5.112 -7.435 1.00 0.00 H new ATOM 412 N GLY A 32 -6.097 0.586 -5.376 1.00 0.00 N ATOM 413 CA GLY A 32 -5.333 -0.644 -5.481 1.00 0.00 C ATOM 414 C GLY A 32 -4.539 -0.724 -6.770 1.00 0.00 C ATOM 415 O GLY A 32 -4.893 -0.092 -7.766 1.00 0.00 O ATOM 0 H GLY A 32 -6.954 0.606 -5.928 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.652 -0.719 -4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.011 -1.496 -5.422 1.00 0.00 H new ATOM 419 N TYR A 33 -3.463 -1.502 -6.752 1.00 0.00 N ATOM 420 CA TYR A 33 -2.614 -1.660 -7.927 1.00 0.00 C ATOM 421 C TYR A 33 -2.014 -3.062 -7.982 1.00 0.00 C ATOM 422 O TYR A 33 -1.264 -3.464 -7.092 1.00 0.00 O ATOM 423 CB TYR A 33 -1.497 -0.615 -7.919 1.00 0.00 C ATOM 424 CG TYR A 33 -2.001 0.810 -7.916 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.598 1.355 -6.785 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.883 1.613 -9.044 1.00 0.00 C ATOM 427 CE1 TYR A 33 -3.061 2.656 -6.778 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.341 2.916 -9.046 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.930 3.433 -7.911 1.00 0.00 C ATOM 430 OH TYR A 33 -3.389 4.730 -7.908 1.00 0.00 O ATOM 0 H TYR A 33 -3.158 -2.033 -5.937 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.233 -1.515 -8.813 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.871 -0.772 -7.041 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.864 -0.766 -8.793 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.702 0.750 -5.896 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.425 1.211 -9.935 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.523 3.063 -5.891 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.239 3.526 -9.931 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.219 5.139 -8.782 1.00 0.00 H new ATOM 440 N HIS A 34 -2.350 -3.801 -9.034 1.00 0.00 N ATOM 441 CA HIS A 34 -1.844 -5.158 -9.207 1.00 0.00 C ATOM 442 C HIS A 34 -0.335 -5.151 -9.433 1.00 0.00 C ATOM 443 O HIS A 34 0.218 -4.185 -9.958 1.00 0.00 O ATOM 444 CB HIS A 34 -2.544 -5.840 -10.383 1.00 0.00 C ATOM 445 CG HIS A 34 -3.993 -6.128 -10.132 1.00 0.00 C ATOM 446 ND1 HIS A 34 -5.002 -5.695 -10.965 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.599 -6.813 -9.134 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.166 -6.098 -10.490 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.950 -6.779 -9.379 1.00 0.00 N ATOM 0 H HIS A 34 -2.970 -3.484 -9.779 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.054 -5.716 -8.295 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.455 -5.206 -11.265 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.030 -6.774 -10.609 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.111 -7.296 -8.300 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.131 -5.904 -10.934 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.669 -7.209 -8.798 1.00 0.00 H new ATOM 457 N GLN A 35 0.324 -6.234 -9.033 1.00 0.00 N ATOM 458 CA GLN A 35 1.769 -6.350 -9.191 1.00 0.00 C ATOM 459 C GLN A 35 2.161 -6.300 -10.664 1.00 0.00 C ATOM 460 O GLN A 35 3.262 -5.870 -11.010 1.00 0.00 O ATOM 461 CB GLN A 35 2.269 -7.652 -8.563 1.00 0.00 C ATOM 462 CG GLN A 35 2.109 -7.698 -7.052 1.00 0.00 C ATOM 463 CD GLN A 35 2.820 -8.882 -6.426 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.227 -9.942 -6.224 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.100 -8.707 -6.115 1.00 0.00 N ATOM 0 H GLN A 35 -0.119 -7.043 -8.598 1.00 0.00 H new ATOM 0 HA GLN A 35 2.234 -5.506 -8.681 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.728 -8.490 -9.003 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.321 -7.786 -8.813 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.498 -6.776 -6.621 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.049 -7.743 -6.804 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.552 -7.811 -6.300 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.631 -9.468 -5.691 1.00 0.00 H new ATOM 474 N LEU A 36 1.253 -6.741 -11.528 1.00 0.00 N ATOM 475 CA LEU A 36 1.504 -6.746 -12.965 1.00 0.00 C ATOM 476 C LEU A 36 1.090 -5.420 -13.595 1.00 0.00 C ATOM 477 O LEU A 36 1.511 -5.090 -14.704 1.00 0.00 O ATOM 478 CB LEU A 36 0.748 -7.898 -13.631 1.00 0.00 C ATOM 479 CG LEU A 36 1.318 -9.298 -13.399 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.491 -10.340 -14.135 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.773 -9.361 -13.840 1.00 0.00 C ATOM 0 H LEU A 36 0.337 -7.100 -11.259 1.00 0.00 H new ATOM 0 HA LEU A 36 2.574 -6.883 -13.121 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.282 -7.884 -13.276 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.717 -7.713 -14.705 1.00 0.00 H new ATOM 0 HG LEU A 36 1.272 -9.516 -12.332 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.912 -11.330 -13.958 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.536 -10.312 -13.772 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.504 -10.126 -15.204 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.162 -10.364 -13.668 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.842 -9.122 -14.901 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.358 -8.641 -13.267 1.00 0.00 H new ATOM 493 N CYS A 37 0.265 -4.663 -12.880 1.00 0.00 N ATOM 494 CA CYS A 37 -0.205 -3.372 -13.367 1.00 0.00 C ATOM 495 C CYS A 37 0.737 -2.252 -12.935 1.00 0.00 C ATOM 496 O CYS A 37 1.261 -1.510 -13.767 1.00 0.00 O ATOM 497 CB CYS A 37 -1.618 -3.092 -12.852 1.00 0.00 C ATOM 498 SG CYS A 37 -2.904 -4.140 -13.604 1.00 0.00 S ATOM 0 H CYS A 37 -0.092 -4.922 -11.960 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.223 -3.408 -14.456 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.634 -3.234 -11.771 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.861 -2.046 -13.039 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.042 -3.922 -13.014 1.00 0.00 H new ATOM 503 N HIS A 38 0.949 -2.136 -11.628 1.00 0.00 N ATOM 504 CA HIS A 38 1.828 -1.107 -11.084 1.00 0.00 C ATOM 505 C HIS A 38 3.203 -1.164 -11.743 1.00 0.00 C ATOM 506 O HIS A 38 3.784 -2.239 -11.902 1.00 0.00 O ATOM 507 CB HIS A 38 1.968 -1.273 -9.570 1.00 0.00 C ATOM 508 CG HIS A 38 2.649 -0.120 -8.901 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.020 0.026 -8.863 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.140 0.948 -8.244 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.324 1.133 -8.209 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.201 1.711 -7.823 1.00 0.00 N ATOM 0 H HIS A 38 0.524 -2.742 -10.926 1.00 0.00 H new ATOM 0 HA HIS A 38 1.383 -0.135 -11.295 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.977 -1.402 -9.134 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.528 -2.185 -9.363 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.694 -0.620 -9.275 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.094 1.161 -8.081 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.321 1.502 -8.022 1.00 0.00 H new ATOM 520 N THR A 39 3.720 0.000 -12.126 1.00 0.00 N ATOM 521 CA THR A 39 5.025 0.082 -12.769 1.00 0.00 C ATOM 522 C THR A 39 5.975 0.970 -11.974 1.00 0.00 C ATOM 523 O THR A 39 5.687 2.134 -11.694 1.00 0.00 O ATOM 524 CB THR A 39 4.910 0.629 -14.205 1.00 0.00 C ATOM 525 OG1 THR A 39 3.896 -0.085 -14.921 1.00 0.00 O ATOM 526 CG2 THR A 39 6.237 0.507 -14.938 1.00 0.00 C ATOM 0 H THR A 39 3.254 0.899 -12.002 1.00 0.00 H new ATOM 0 HA THR A 39 5.424 -0.932 -12.805 1.00 0.00 H new ATOM 0 HB THR A 39 4.640 1.684 -14.148 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.828 0.270 -15.832 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.131 0.899 -15.949 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.000 1.075 -14.406 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.532 -0.541 -14.984 1.00 0.00 H new ATOM 534 N PRO A 40 7.135 0.411 -11.599 1.00 0.00 N ATOM 535 CA PRO A 40 7.488 -0.974 -11.926 1.00 0.00 C ATOM 536 C PRO A 40 6.641 -1.984 -11.159 1.00 0.00 C ATOM 537 O PRO A 40 5.952 -1.631 -10.201 1.00 0.00 O ATOM 538 CB PRO A 40 8.955 -1.076 -11.502 1.00 0.00 C ATOM 539 CG PRO A 40 9.118 -0.034 -10.449 1.00 0.00 C ATOM 540 CD PRO A 40 8.192 1.087 -10.829 1.00 0.00 C ATOM 0 HA PRO A 40 7.318 -1.200 -12.979 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.188 -2.069 -11.116 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.624 -0.896 -12.344 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.867 -0.431 -9.465 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.150 0.312 -10.399 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.789 1.591 -9.950 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.701 1.844 -11.425 1.00 0.00 H new ATOM 548 N HIS A 41 6.696 -3.242 -11.586 1.00 0.00 N ATOM 549 CA HIS A 41 5.935 -4.303 -10.938 1.00 0.00 C ATOM 550 C HIS A 41 6.303 -4.413 -9.461 1.00 0.00 C ATOM 551 O HIS A 41 7.473 -4.577 -9.114 1.00 0.00 O ATOM 552 CB HIS A 41 6.184 -5.639 -11.638 1.00 0.00 C ATOM 553 CG HIS A 41 6.013 -5.578 -13.124 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.853 -6.224 -14.006 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.090 -4.943 -13.883 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.455 -5.988 -15.244 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.386 -5.213 -15.197 1.00 0.00 N ATOM 0 H HIS A 41 7.260 -3.551 -12.378 1.00 0.00 H new ATOM 0 HA HIS A 41 4.877 -4.054 -11.013 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.195 -5.976 -11.411 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.501 -6.385 -11.232 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.272 -4.336 -13.523 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.924 -6.365 -16.141 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.865 -4.871 -16.005 1.00 0.00 H new ATOM 565 N ILE A 42 5.298 -4.320 -8.597 1.00 0.00 N ATOM 566 CA ILE A 42 5.517 -4.409 -7.159 1.00 0.00 C ATOM 567 C ILE A 42 6.102 -5.764 -6.775 1.00 0.00 C ATOM 568 O ILE A 42 5.895 -6.760 -7.467 1.00 0.00 O ATOM 569 CB ILE A 42 4.209 -4.187 -6.376 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.622 -2.812 -6.701 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.458 -4.322 -4.881 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.173 -2.662 -6.292 1.00 0.00 C ATOM 0 H ILE A 42 4.324 -4.183 -8.868 1.00 0.00 H new ATOM 0 HA ILE A 42 6.225 -3.623 -6.898 1.00 0.00 H new ATOM 0 HB ILE A 42 3.489 -4.949 -6.676 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.214 -2.046 -6.200 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.709 -2.633 -7.773 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.525 -4.163 -4.341 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.837 -5.321 -4.664 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.191 -3.580 -4.566 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.823 -1.663 -6.553 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.569 -3.405 -6.812 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.082 -2.809 -5.216 1.00 0.00 H new ATOM 584 N ASP A 43 6.832 -5.794 -5.665 1.00 0.00 N ATOM 585 CA ASP A 43 7.446 -7.027 -5.186 1.00 0.00 C ATOM 586 C ASP A 43 6.574 -7.691 -4.125 1.00 0.00 C ATOM 587 O ASP A 43 5.785 -7.028 -3.451 1.00 0.00 O ATOM 588 CB ASP A 43 8.836 -6.742 -4.617 1.00 0.00 C ATOM 589 CG ASP A 43 9.594 -8.011 -4.276 1.00 0.00 C ATOM 590 OD1 ASP A 43 9.417 -9.017 -4.994 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.362 -7.997 -3.292 1.00 0.00 O ATOM 0 H ASP A 43 7.013 -4.978 -5.080 1.00 0.00 H new ATOM 0 HA ASP A 43 7.541 -7.709 -6.031 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.410 -6.163 -5.341 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.740 -6.128 -3.722 1.00 0.00 H new ATOM 596 N SER A 44 6.721 -9.004 -3.982 1.00 0.00 N ATOM 597 CA SER A 44 5.944 -9.759 -3.006 1.00 0.00 C ATOM 598 C SER A 44 6.348 -9.384 -1.583 1.00 0.00 C ATOM 599 O SER A 44 5.497 -9.206 -0.712 1.00 0.00 O ATOM 600 CB SER A 44 6.134 -11.261 -3.224 1.00 0.00 C ATOM 601 OG SER A 44 7.481 -11.642 -3.004 1.00 0.00 O ATOM 0 H SER A 44 7.371 -9.567 -4.530 1.00 0.00 H new ATOM 0 HA SER A 44 4.892 -9.510 -3.144 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.481 -11.815 -2.549 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.840 -11.524 -4.240 1.00 0.00 H new ATOM 0 HG SER A 44 7.576 -12.607 -3.148 1.00 0.00 H new ATOM 607 N SER A 45 7.652 -9.267 -1.357 1.00 0.00 N ATOM 608 CA SER A 45 8.171 -8.918 -0.039 1.00 0.00 C ATOM 609 C SER A 45 7.278 -7.882 0.639 1.00 0.00 C ATOM 610 O SER A 45 6.948 -8.008 1.818 1.00 0.00 O ATOM 611 CB SER A 45 9.598 -8.379 -0.156 1.00 0.00 C ATOM 612 OG SER A 45 10.510 -9.416 -0.474 1.00 0.00 O ATOM 0 H SER A 45 8.369 -9.409 -2.069 1.00 0.00 H new ATOM 0 HA SER A 45 8.180 -9.821 0.572 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.637 -7.608 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.890 -7.908 0.783 1.00 0.00 H new ATOM 0 HG SER A 45 10.771 -9.345 -1.416 1.00 0.00 H new ATOM 618 N VAL A 46 6.891 -6.859 -0.116 1.00 0.00 N ATOM 619 CA VAL A 46 6.036 -5.801 0.410 1.00 0.00 C ATOM 620 C VAL A 46 4.713 -6.365 0.916 1.00 0.00 C ATOM 621 O VAL A 46 4.266 -6.036 2.015 1.00 0.00 O ATOM 622 CB VAL A 46 5.750 -4.728 -0.657 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.812 -3.665 -0.106 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.048 -4.105 -1.147 1.00 0.00 C ATOM 0 H VAL A 46 7.156 -6.740 -1.094 1.00 0.00 H new ATOM 0 HA VAL A 46 6.573 -5.342 1.240 1.00 0.00 H new ATOM 0 HB VAL A 46 5.261 -5.205 -1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.621 -2.915 -0.874 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.871 -4.128 0.191 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.271 -3.189 0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.827 -3.349 -1.901 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.568 -3.641 -0.309 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.681 -4.878 -1.583 1.00 0.00 H new ATOM 634 N ILE A 47 4.092 -7.217 0.108 1.00 0.00 N ATOM 635 CA ILE A 47 2.820 -7.828 0.475 1.00 0.00 C ATOM 636 C ILE A 47 2.992 -8.797 1.640 1.00 0.00 C ATOM 637 O ILE A 47 2.363 -8.641 2.687 1.00 0.00 O ATOM 638 CB ILE A 47 2.193 -8.579 -0.714 1.00 0.00 C ATOM 639 CG1 ILE A 47 1.953 -7.621 -1.882 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.891 -9.245 -0.293 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.570 -8.319 -3.168 1.00 0.00 C ATOM 0 H ILE A 47 4.448 -7.500 -0.805 1.00 0.00 H new ATOM 0 HA ILE A 47 2.155 -7.018 0.774 1.00 0.00 H new ATOM 0 HB ILE A 47 2.886 -9.354 -1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.164 -6.920 -1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.856 -7.035 -2.052 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.460 -9.772 -1.144 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.088 -9.954 0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.191 -8.486 0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.415 -7.578 -3.952 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.368 -9.000 -3.464 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.650 -8.883 -3.016 1.00 0.00 H new ATOM 653 N ASP A 48 3.847 -9.795 1.451 1.00 0.00 N ATOM 654 CA ASP A 48 4.105 -10.788 2.488 1.00 0.00 C ATOM 655 C ASP A 48 4.078 -10.148 3.872 1.00 0.00 C ATOM 656 O ASP A 48 3.343 -10.588 4.756 1.00 0.00 O ATOM 657 CB ASP A 48 5.456 -11.465 2.252 1.00 0.00 C ATOM 658 CG ASP A 48 5.528 -12.845 2.875 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.487 -13.533 2.918 1.00 0.00 O ATOM 660 OD2 ASP A 48 6.627 -13.238 3.319 1.00 0.00 O ATOM 0 H ASP A 48 4.374 -9.939 0.589 1.00 0.00 H new ATOM 0 HA ASP A 48 3.317 -11.540 2.440 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.638 -11.543 1.180 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.249 -10.841 2.665 1.00 0.00 H new ATOM 665 N SER A 49 4.885 -9.107 4.053 1.00 0.00 N ATOM 666 CA SER A 49 4.957 -8.410 5.332 1.00 0.00 C ATOM 667 C SER A 49 3.720 -7.543 5.549 1.00 0.00 C ATOM 668 O SER A 49 2.984 -7.246 4.608 1.00 0.00 O ATOM 669 CB SER A 49 6.217 -7.544 5.393 1.00 0.00 C ATOM 670 OG SER A 49 6.691 -7.427 6.724 1.00 0.00 O ATOM 0 H SER A 49 5.498 -8.728 3.331 1.00 0.00 H new ATOM 0 HA SER A 49 4.999 -9.158 6.124 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.993 -7.981 4.764 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.001 -6.554 4.992 1.00 0.00 H new ATOM 0 HG SER A 49 7.498 -6.871 6.736 1.00 0.00 H new ATOM 676 N ASP A 50 3.499 -7.141 6.795 1.00 0.00 N ATOM 677 CA ASP A 50 2.352 -6.308 7.138 1.00 0.00 C ATOM 678 C ASP A 50 2.728 -4.830 7.115 1.00 0.00 C ATOM 679 O ASP A 50 2.154 -4.023 7.845 1.00 0.00 O ATOM 680 CB ASP A 50 1.812 -6.689 8.517 1.00 0.00 C ATOM 681 CG ASP A 50 2.918 -6.974 9.514 1.00 0.00 C ATOM 682 OD1 ASP A 50 3.782 -6.093 9.709 1.00 0.00 O ATOM 683 OD2 ASP A 50 2.919 -8.077 10.099 1.00 0.00 O ATOM 0 H ASP A 50 4.099 -7.378 7.585 1.00 0.00 H new ATOM 0 HA ASP A 50 1.575 -6.478 6.393 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.186 -5.881 8.895 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.175 -7.569 8.424 1.00 0.00 H new ATOM 688 N GLU A 51 3.696 -4.484 6.272 1.00 0.00 N ATOM 689 CA GLU A 51 4.149 -3.103 6.157 1.00 0.00 C ATOM 690 C GLU A 51 3.266 -2.319 5.190 1.00 0.00 C ATOM 691 O GLU A 51 2.579 -2.899 4.349 1.00 0.00 O ATOM 692 CB GLU A 51 5.604 -3.058 5.686 1.00 0.00 C ATOM 693 CG GLU A 51 6.612 -3.269 6.803 1.00 0.00 C ATOM 694 CD GLU A 51 8.022 -3.481 6.285 1.00 0.00 C ATOM 695 OE1 GLU A 51 8.360 -2.903 5.231 1.00 0.00 O ATOM 696 OE2 GLU A 51 8.786 -4.225 6.935 1.00 0.00 O ATOM 0 H GLU A 51 4.181 -5.140 5.660 1.00 0.00 H new ATOM 0 HA GLU A 51 4.079 -2.642 7.142 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.754 -3.822 4.923 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.794 -2.094 5.213 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.599 -2.405 7.467 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.314 -4.132 7.398 1.00 0.00 H new ATOM 703 N LYS A 52 3.289 -0.997 5.316 1.00 0.00 N ATOM 704 CA LYS A 52 2.492 -0.131 4.455 1.00 0.00 C ATOM 705 C LYS A 52 3.166 0.057 3.100 1.00 0.00 C ATOM 706 O LYS A 52 4.392 0.130 3.011 1.00 0.00 O ATOM 707 CB LYS A 52 2.276 1.229 5.123 1.00 0.00 C ATOM 708 CG LYS A 52 3.529 2.086 5.176 1.00 0.00 C ATOM 709 CD LYS A 52 3.657 2.964 3.943 1.00 0.00 C ATOM 710 CE LYS A 52 4.817 3.939 4.071 1.00 0.00 C ATOM 711 NZ LYS A 52 6.118 3.235 4.243 1.00 0.00 N ATOM 0 H LYS A 52 3.852 -0.501 6.007 1.00 0.00 H new ATOM 0 HA LYS A 52 1.525 -0.608 4.297 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.498 1.770 4.584 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.910 1.072 6.138 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.505 2.712 6.068 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.406 1.445 5.260 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.802 2.338 3.063 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.730 3.517 3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.860 4.570 3.183 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.645 4.598 4.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.895 3.924 4.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.137 2.762 5.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.232 2.527 3.490 1.00 0.00 H new ATOM 725 N TRP A 53 2.359 0.137 2.048 1.00 0.00 N ATOM 726 CA TRP A 53 2.878 0.318 0.698 1.00 0.00 C ATOM 727 C TRP A 53 2.282 1.562 0.048 1.00 0.00 C ATOM 728 O TRP A 53 1.099 1.858 0.221 1.00 0.00 O ATOM 729 CB TRP A 53 2.576 -0.914 -0.157 1.00 0.00 C ATOM 730 CG TRP A 53 2.853 -0.707 -1.615 1.00 0.00 C ATOM 731 CD1 TRP A 53 3.998 -1.030 -2.286 1.00 0.00 C ATOM 732 CD2 TRP A 53 1.969 -0.129 -2.582 1.00 0.00 C ATOM 733 NE1 TRP A 53 3.878 -0.688 -3.612 1.00 0.00 N ATOM 734 CE2 TRP A 53 2.643 -0.134 -3.819 1.00 0.00 C ATOM 735 CE3 TRP A 53 0.673 0.390 -2.523 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.063 0.361 -4.984 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.099 0.881 -3.681 1.00 0.00 C ATOM 738 CH2 TRP A 53 0.793 0.863 -4.898 1.00 0.00 C ATOM 0 H TRP A 53 1.342 0.079 2.104 1.00 0.00 H new ATOM 0 HA TRP A 53 3.958 0.448 0.765 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.172 -1.752 0.203 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.529 -1.189 -0.029 1.00 0.00 H new ATOM 0 HD1 TRP A 53 4.869 -1.487 -1.840 1.00 0.00 H new ATOM 0 HE1 TRP A 53 4.593 -0.825 -4.326 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.130 0.407 -1.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.597 0.349 -5.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.902 1.285 -3.647 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.316 1.253 -5.785 1.00 0.00 H new ATOM 749 N LEU A 54 3.106 2.286 -0.701 1.00 0.00 N ATOM 750 CA LEU A 54 2.659 3.498 -1.378 1.00 0.00 C ATOM 751 C LEU A 54 2.871 3.391 -2.885 1.00 0.00 C ATOM 752 O LEU A 54 3.909 2.914 -3.344 1.00 0.00 O ATOM 753 CB LEU A 54 3.406 4.716 -0.832 1.00 0.00 C ATOM 754 CG LEU A 54 2.945 5.231 0.533 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.008 6.124 1.153 1.00 0.00 C ATOM 756 CD2 LEU A 54 1.626 5.978 0.403 1.00 0.00 C ATOM 0 H LEU A 54 4.087 2.055 -0.855 1.00 0.00 H new ATOM 0 HA LEU A 54 1.592 3.618 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.465 4.468 -0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.314 5.527 -1.554 1.00 0.00 H new ATOM 0 HG LEU A 54 2.791 4.375 1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.663 6.481 2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.930 5.557 1.282 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.195 6.975 0.499 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.313 6.337 1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.753 6.826 -0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.866 5.307 0.003 1.00 0.00 H new ATOM 768 N CYS A 55 1.882 3.839 -3.650 1.00 0.00 N ATOM 769 CA CYS A 55 1.960 3.796 -5.105 1.00 0.00 C ATOM 770 C CYS A 55 3.159 4.594 -5.610 1.00 0.00 C ATOM 771 O CYS A 55 3.809 5.307 -4.845 1.00 0.00 O ATOM 772 CB CYS A 55 0.672 4.344 -5.722 1.00 0.00 C ATOM 773 SG CYS A 55 0.424 6.130 -5.462 1.00 0.00 S ATOM 0 H CYS A 55 1.016 4.237 -3.286 1.00 0.00 H new ATOM 0 HA CYS A 55 2.086 2.756 -5.406 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.680 4.141 -6.793 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.177 3.805 -5.302 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.745 6.333 -4.930 1.00 0.00 H new ATOM 778 N ARG A 56 3.445 4.468 -6.901 1.00 0.00 N ATOM 779 CA ARG A 56 4.566 5.176 -7.508 1.00 0.00 C ATOM 780 C ARG A 56 4.435 6.681 -7.298 1.00 0.00 C ATOM 781 O ARG A 56 5.331 7.320 -6.746 1.00 0.00 O ATOM 782 CB ARG A 56 4.644 4.864 -9.004 1.00 0.00 C ATOM 783 CG ARG A 56 5.648 5.724 -9.753 1.00 0.00 C ATOM 784 CD ARG A 56 6.235 4.984 -10.945 1.00 0.00 C ATOM 785 NE ARG A 56 6.639 5.897 -12.011 1.00 0.00 N ATOM 786 CZ ARG A 56 7.528 5.586 -12.948 1.00 0.00 C ATOM 787 NH1 ARG A 56 8.103 4.391 -12.950 1.00 0.00 N ATOM 788 NH2 ARG A 56 7.844 6.470 -13.885 1.00 0.00 N ATOM 0 H ARG A 56 2.916 3.882 -7.547 1.00 0.00 H new ATOM 0 HA ARG A 56 5.482 4.837 -7.025 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.908 3.815 -9.134 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.658 5.002 -9.447 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.163 6.638 -10.094 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.450 6.022 -9.077 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.097 4.401 -10.621 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.500 4.278 -11.331 1.00 0.00 H new ATOM 0 HE ARG A 56 6.215 6.824 -12.038 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.863 3.708 -12.231 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.785 4.155 -13.670 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.404 7.390 -13.887 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.527 6.229 -14.604 1.00 0.00 H new ATOM 802 N GLN A 57 3.315 7.241 -7.742 1.00 0.00 N ATOM 803 CA GLN A 57 3.069 8.671 -7.603 1.00 0.00 C ATOM 804 C GLN A 57 3.507 9.168 -6.229 1.00 0.00 C ATOM 805 O GLN A 57 4.174 10.197 -6.114 1.00 0.00 O ATOM 806 CB GLN A 57 1.586 8.979 -7.820 1.00 0.00 C ATOM 807 CG GLN A 57 1.088 8.620 -9.211 1.00 0.00 C ATOM 808 CD GLN A 57 1.598 9.570 -10.276 1.00 0.00 C ATOM 809 OE1 GLN A 57 2.780 9.916 -10.301 1.00 0.00 O ATOM 810 NE2 GLN A 57 0.708 9.998 -11.164 1.00 0.00 N ATOM 0 H GLN A 57 2.564 6.726 -8.201 1.00 0.00 H new ATOM 0 HA GLN A 57 3.656 9.190 -8.361 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.998 8.435 -7.081 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.414 10.041 -7.644 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.402 7.605 -9.454 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.002 8.626 -9.216 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.261 9.686 -11.106 1.00 0.00 H new ATOM 0 HE22 GLN A 57 0.994 10.639 -11.904 1.00 0.00 H new ATOM 819 N CYS A 58 3.129 8.432 -5.190 1.00 0.00 N ATOM 820 CA CYS A 58 3.482 8.797 -3.824 1.00 0.00 C ATOM 821 C CYS A 58 4.964 8.546 -3.559 1.00 0.00 C ATOM 822 O CYS A 58 5.672 9.418 -3.054 1.00 0.00 O ATOM 823 CB CYS A 58 2.634 8.006 -2.827 1.00 0.00 C ATOM 824 SG CYS A 58 0.874 8.476 -2.810 1.00 0.00 S ATOM 0 H CYS A 58 2.577 7.578 -5.268 1.00 0.00 H new ATOM 0 HA CYS A 58 3.283 9.861 -3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.713 6.944 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.045 8.144 -1.827 1.00 0.00 H new ATOM 0 HG CYS A 58 0.252 7.864 -3.774 1.00 0.00 H new ATOM 829 N VAL A 59 5.427 7.349 -3.905 1.00 0.00 N ATOM 830 CA VAL A 59 6.824 6.983 -3.707 1.00 0.00 C ATOM 831 C VAL A 59 7.756 8.012 -4.338 1.00 0.00 C ATOM 832 O VAL A 59 8.552 8.650 -3.648 1.00 0.00 O ATOM 833 CB VAL A 59 7.131 5.596 -4.301 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.610 5.269 -4.159 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.274 4.530 -3.635 1.00 0.00 C ATOM 0 H VAL A 59 4.855 6.616 -4.324 1.00 0.00 H new ATOM 0 HA VAL A 59 6.994 6.954 -2.631 1.00 0.00 H new ATOM 0 HB VAL A 59 6.888 5.613 -5.363 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.808 4.285 -4.584 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.201 6.018 -4.687 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.883 5.270 -3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.504 3.556 -4.067 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.483 4.511 -2.565 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.220 4.758 -3.795 1.00 0.00 H new