USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 276 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 6 SER OG : rot 45:sc= 0.761 USER MOD Set 1.2: A 39 ASN : amide:sc= -0.64 K(o=0.12,f=-2.7!) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= -0.0589 (180deg=-0.399) USER MOD Single : A 13 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.14) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 121:sc= 0.0287 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.28 F(o=-2.8!,f=-1.3) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 150:sc= -0.904 USER MOD Single : A 28 LYS NZ :NH3+ -147:sc= -2.11! (180deg=-4.21!) USER MOD Single : A 31 HIS : no HD1:sc= -0.881 K(o=-0.88,f=-2.4!) USER MOD Single : A 37 ASN :FLIP amide:sc= -0.0818 F(o=-2!,f=-0.082) USER MOD Single : A 44 THR OG1 : rot 32:sc= 0.537 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 2.824 -0.632 -2.607 1.00 0.00 N ATOM 16 CA LYS A 2 3.507 -1.967 -2.589 1.00 0.00 C ATOM 17 C LYS A 2 4.984 -1.774 -3.002 1.00 0.00 C ATOM 18 O LYS A 2 5.280 -1.091 -3.962 1.00 0.00 O ATOM 19 CB LYS A 2 2.739 -2.872 -3.564 1.00 0.00 C ATOM 20 CG LYS A 2 3.233 -4.333 -3.454 1.00 0.00 C ATOM 21 CD LYS A 2 2.230 -5.215 -4.239 1.00 0.00 C ATOM 22 CE LYS A 2 2.645 -6.690 -4.206 1.00 0.00 C ATOM 23 NZ LYS A 2 2.816 -7.155 -2.790 1.00 0.00 N ATOM 0 HA LYS A 2 3.507 -2.427 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.672 -2.826 -3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.873 -2.513 -4.584 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.237 -4.432 -3.866 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.285 -4.644 -2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.233 -5.105 -3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.173 -4.874 -5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.891 -7.298 -4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.577 -6.824 -4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.845 -8.194 -2.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.704 -6.775 -2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.018 -6.818 -2.215 1.00 0.00 H new ATOM 37 N LEU A 3 5.880 -2.387 -2.273 1.00 0.00 N ATOM 38 CA LEU A 3 7.354 -2.271 -2.568 1.00 0.00 C ATOM 39 C LEU A 3 7.756 -3.361 -3.570 1.00 0.00 C ATOM 40 O LEU A 3 7.781 -4.522 -3.202 1.00 0.00 O ATOM 41 CB LEU A 3 8.154 -2.473 -1.243 1.00 0.00 C ATOM 42 CG LEU A 3 9.714 -2.494 -1.485 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.285 -1.106 -1.350 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.403 -3.390 -0.487 1.00 0.00 C ATOM 0 H LEU A 3 5.656 -2.975 -1.470 1.00 0.00 H new ATOM 0 HA LEU A 3 7.572 -1.289 -2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.907 -1.672 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.848 -3.409 -0.775 1.00 0.00 H new ATOM 0 HG LEU A 3 9.884 -2.873 -2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.361 -1.137 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.821 -0.449 -2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.087 -0.727 -0.348 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.477 -3.387 -0.676 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.211 -3.026 0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.020 -4.406 -0.585 1.00 0.00 H new ATOM 56 N ILE A 4 8.070 -2.993 -4.786 1.00 0.00 N ATOM 57 CA ILE A 4 8.461 -4.058 -5.773 1.00 0.00 C ATOM 58 C ILE A 4 9.997 -4.170 -5.882 1.00 0.00 C ATOM 59 O ILE A 4 10.490 -5.091 -6.502 1.00 0.00 O ATOM 60 CB ILE A 4 7.841 -3.738 -7.165 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.444 -2.460 -7.760 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.338 -3.628 -7.076 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.209 -2.895 -8.983 1.00 0.00 C ATOM 0 H ILE A 4 8.075 -2.035 -5.136 1.00 0.00 H new ATOM 0 HA ILE A 4 8.078 -5.016 -5.422 1.00 0.00 H new ATOM 0 HB ILE A 4 8.082 -4.566 -7.832 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.664 -1.745 -8.021 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.101 -1.968 -7.043 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.931 -3.404 -8.062 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.925 -4.571 -6.718 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.072 -2.829 -6.384 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.665 -2.025 -9.455 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.988 -3.601 -8.693 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.528 -3.374 -9.686 1.00 0.00 H new ATOM 75 N GLY A 5 10.721 -3.251 -5.293 1.00 0.00 N ATOM 76 CA GLY A 5 12.219 -3.316 -5.362 1.00 0.00 C ATOM 77 C GLY A 5 12.818 -2.243 -4.447 1.00 0.00 C ATOM 78 O GLY A 5 12.111 -1.484 -3.813 1.00 0.00 O ATOM 0 H GLY A 5 10.345 -2.461 -4.769 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.565 -4.304 -5.058 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.554 -3.163 -6.388 1.00 0.00 H new ATOM 82 N SER A 6 14.115 -2.180 -4.396 1.00 0.00 N ATOM 83 CA SER A 6 14.823 -1.188 -3.539 1.00 0.00 C ATOM 84 C SER A 6 15.405 -0.067 -4.417 1.00 0.00 C ATOM 85 O SER A 6 15.325 -0.111 -5.630 1.00 0.00 O ATOM 86 CB SER A 6 15.958 -1.917 -2.774 1.00 0.00 C ATOM 87 OG SER A 6 16.553 -0.932 -1.939 1.00 0.00 O ATOM 0 H SER A 6 14.734 -2.792 -4.928 1.00 0.00 H new ATOM 0 HA SER A 6 14.129 -0.743 -2.826 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.564 -2.744 -2.184 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.688 -2.338 -3.465 1.00 0.00 H new ATOM 0 HG SER A 6 15.851 -0.405 -1.503 1.00 0.00 H new ATOM 93 N CYS A 7 15.982 0.914 -3.782 1.00 0.00 N ATOM 94 CA CYS A 7 16.583 2.054 -4.529 1.00 0.00 C ATOM 95 C CYS A 7 18.060 2.205 -4.126 1.00 0.00 C ATOM 96 O CYS A 7 18.626 3.274 -4.212 1.00 0.00 O ATOM 97 CB CYS A 7 15.858 3.307 -4.174 1.00 0.00 C ATOM 98 SG CYS A 7 14.164 3.628 -4.692 1.00 0.00 S ATOM 0 H CYS A 7 16.064 0.975 -2.767 1.00 0.00 H new ATOM 0 HA CYS A 7 16.508 1.868 -5.600 1.00 0.00 H new ATOM 0 HB2 CYS A 7 15.869 3.375 -3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.461 4.133 -4.552 1.00 0.00 H new ATOM 103 N VAL A 8 18.662 1.128 -3.710 1.00 0.00 N ATOM 104 CA VAL A 8 20.093 1.189 -3.290 1.00 0.00 C ATOM 105 C VAL A 8 20.989 0.540 -4.348 1.00 0.00 C ATOM 106 O VAL A 8 21.245 -0.645 -4.323 1.00 0.00 O ATOM 107 CB VAL A 8 20.185 0.467 -1.918 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.587 0.530 -1.359 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.229 1.137 -0.958 1.00 0.00 C ATOM 0 H VAL A 8 18.228 0.208 -3.642 1.00 0.00 H new ATOM 0 HA VAL A 8 20.441 2.217 -3.191 1.00 0.00 H new ATOM 0 HB VAL A 8 19.924 -0.583 -2.053 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.619 0.016 -0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.277 0.048 -2.052 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.878 1.572 -1.223 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.281 0.642 0.012 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.502 2.186 -0.845 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.213 1.067 -1.348 1.00 0.00 H new ATOM 119 N TRP A 9 21.427 1.337 -5.278 1.00 0.00 N ATOM 120 CA TRP A 9 22.327 0.845 -6.381 1.00 0.00 C ATOM 121 C TRP A 9 23.421 -0.099 -5.828 1.00 0.00 C ATOM 122 O TRP A 9 24.379 0.342 -5.221 1.00 0.00 O ATOM 123 CB TRP A 9 22.942 2.078 -7.062 1.00 0.00 C ATOM 124 CG TRP A 9 23.778 1.659 -8.280 1.00 0.00 C ATOM 125 CD1 TRP A 9 25.134 1.675 -8.339 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.294 1.233 -9.464 1.00 0.00 C ATOM 127 NE1 TRP A 9 25.383 1.258 -9.566 1.00 0.00 N ATOM 128 CE2 TRP A 9 24.345 0.965 -10.331 1.00 0.00 C ATOM 129 CE3 TRP A 9 21.983 1.044 -9.881 1.00 0.00 C ATOM 130 CZ2 TRP A 9 24.092 0.511 -11.624 1.00 0.00 C ATOM 131 CZ3 TRP A 9 21.722 0.589 -11.174 1.00 0.00 C ATOM 132 CH2 TRP A 9 22.777 0.323 -12.046 1.00 0.00 C ATOM 0 H TRP A 9 21.200 2.330 -5.330 1.00 0.00 H new ATOM 0 HA TRP A 9 21.756 0.264 -7.105 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.152 2.761 -7.374 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.568 2.618 -6.352 1.00 0.00 H new ATOM 0 HD1 TRP A 9 25.837 1.959 -7.570 1.00 0.00 H new ATOM 0 HE1 TRP A 9 26.339 1.165 -9.911 1.00 0.00 H new ATOM 0 HE3 TRP A 9 21.166 1.249 -9.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 24.912 0.306 -12.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 20.703 0.443 -11.499 1.00 0.00 H new ATOM 0 HH2 TRP A 9 22.575 -0.028 -13.047 1.00 0.00 H new ATOM 143 N GLY A 10 23.254 -1.375 -6.047 1.00 0.00 N ATOM 144 CA GLY A 10 24.255 -2.367 -5.547 1.00 0.00 C ATOM 145 C GLY A 10 23.528 -3.501 -4.816 1.00 0.00 C ATOM 146 O GLY A 10 23.993 -4.625 -4.797 1.00 0.00 O ATOM 0 H GLY A 10 22.465 -1.777 -6.553 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.833 -2.768 -6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.961 -1.880 -4.874 1.00 0.00 H new ATOM 150 N ALA A 11 22.402 -3.195 -4.223 1.00 0.00 N ATOM 151 CA ALA A 11 21.636 -4.255 -3.489 1.00 0.00 C ATOM 152 C ALA A 11 21.028 -5.224 -4.518 1.00 0.00 C ATOM 153 O ALA A 11 20.832 -4.873 -5.667 1.00 0.00 O ATOM 154 CB ALA A 11 20.532 -3.603 -2.693 1.00 0.00 C ATOM 0 H ALA A 11 21.980 -2.266 -4.213 1.00 0.00 H new ATOM 0 HA ALA A 11 22.295 -4.800 -2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 11 19.970 -4.367 -2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 11 20.964 -2.902 -1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.864 -3.068 -3.368 1.00 0.00 H new ATOM 160 N VAL A 12 20.700 -6.417 -4.097 1.00 0.00 N ATOM 161 CA VAL A 12 20.115 -7.397 -5.069 1.00 0.00 C ATOM 162 C VAL A 12 18.588 -7.193 -5.219 1.00 0.00 C ATOM 163 O VAL A 12 17.815 -8.125 -5.144 1.00 0.00 O ATOM 164 CB VAL A 12 20.449 -8.840 -4.558 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.214 -9.872 -5.638 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.878 -8.955 -4.080 1.00 0.00 C ATOM 0 H VAL A 12 20.808 -6.755 -3.141 1.00 0.00 H new ATOM 0 HA VAL A 12 20.547 -7.244 -6.058 1.00 0.00 H new ATOM 0 HB VAL A 12 19.780 -9.028 -3.718 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.455 -10.863 -5.253 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.168 -9.846 -5.945 1.00 0.00 H new ATOM 0 HG13 VAL A 12 20.849 -9.652 -6.496 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.065 -9.972 -3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.556 -8.719 -4.900 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.045 -8.257 -3.260 1.00 0.00 H new ATOM 176 N ASN A 13 18.189 -5.963 -5.403 1.00 0.00 N ATOM 177 CA ASN A 13 16.731 -5.667 -5.572 1.00 0.00 C ATOM 178 C ASN A 13 16.492 -4.267 -6.140 1.00 0.00 C ATOM 179 O ASN A 13 15.393 -3.776 -6.055 1.00 0.00 O ATOM 180 CB ASN A 13 16.028 -5.817 -4.191 1.00 0.00 C ATOM 181 CG ASN A 13 15.161 -7.079 -4.229 1.00 0.00 C ATOM 182 OD1 ASN A 13 14.232 -7.161 -4.999 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.389 -8.087 -3.448 1.00 0.00 N ATOM 0 H ASN A 13 18.805 -5.151 -5.444 1.00 0.00 H new ATOM 0 HA ASN A 13 16.314 -6.375 -6.288 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.768 -5.888 -3.394 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.415 -4.941 -3.980 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.794 -8.914 -3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.164 -8.054 -2.786 1.00 0.00 H new ATOM 190 N TYR A 14 17.485 -3.634 -6.706 1.00 0.00 N ATOM 191 CA TYR A 14 17.260 -2.254 -7.254 1.00 0.00 C ATOM 192 C TYR A 14 16.445 -2.319 -8.548 1.00 0.00 C ATOM 193 O TYR A 14 16.574 -3.246 -9.319 1.00 0.00 O ATOM 194 CB TYR A 14 18.634 -1.637 -7.506 1.00 0.00 C ATOM 195 CG TYR A 14 18.557 -0.193 -8.028 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.316 0.861 -7.171 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.735 0.060 -9.370 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.251 2.168 -7.631 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.673 1.354 -9.838 1.00 0.00 C ATOM 200 CZ TYR A 14 18.434 2.408 -8.986 1.00 0.00 C ATOM 201 OH TYR A 14 18.402 3.665 -9.547 1.00 0.00 O ATOM 0 H TYR A 14 18.430 -4.001 -6.814 1.00 0.00 H new ATOM 0 HA TYR A 14 16.695 -1.645 -6.549 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.209 -1.653 -6.580 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.175 -2.250 -8.227 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.175 0.664 -6.119 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.923 -0.754 -10.054 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.062 2.983 -6.948 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.814 1.545 -10.892 1.00 0.00 H new ATOM 0 HH TYR A 14 18.556 3.596 -10.512 1.00 0.00 H new ATOM 211 N THR A 15 15.619 -1.340 -8.750 1.00 0.00 N ATOM 212 CA THR A 15 14.754 -1.247 -9.958 1.00 0.00 C ATOM 213 C THR A 15 15.036 0.003 -10.781 1.00 0.00 C ATOM 214 O THR A 15 14.504 1.050 -10.466 1.00 0.00 O ATOM 215 CB THR A 15 13.301 -1.223 -9.497 1.00 0.00 C ATOM 216 OG1 THR A 15 13.298 -0.658 -8.183 1.00 0.00 O ATOM 217 CG2 THR A 15 12.770 -2.625 -9.372 1.00 0.00 C ATOM 0 H THR A 15 15.501 -0.564 -8.099 1.00 0.00 H new ATOM 0 HA THR A 15 14.962 -2.107 -10.595 1.00 0.00 H new ATOM 0 HB THR A 15 12.694 -0.662 -10.207 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.733 0.142 -8.172 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.732 -2.593 -9.042 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.828 -3.124 -10.340 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.365 -3.176 -8.644 1.00 0.00 H new ATOM 225 N SER A 16 15.844 -0.098 -11.797 1.00 0.00 N ATOM 226 CA SER A 16 16.129 1.116 -12.621 1.00 0.00 C ATOM 227 C SER A 16 14.810 1.722 -13.139 1.00 0.00 C ATOM 228 O SER A 16 14.579 2.912 -13.048 1.00 0.00 O ATOM 229 CB SER A 16 17.033 0.696 -13.783 1.00 0.00 C ATOM 230 OG SER A 16 17.379 1.935 -14.378 1.00 0.00 O ATOM 0 H SER A 16 16.315 -0.953 -12.093 1.00 0.00 H new ATOM 0 HA SER A 16 16.630 1.878 -12.024 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.913 0.155 -13.435 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.513 0.042 -14.484 1.00 0.00 H new ATOM 0 HG SER A 16 17.968 1.776 -15.145 1.00 0.00 H new ATOM 236 N ASP A 17 13.956 0.878 -13.646 1.00 0.00 N ATOM 237 CA ASP A 17 12.655 1.363 -14.186 1.00 0.00 C ATOM 238 C ASP A 17 11.550 0.933 -13.206 1.00 0.00 C ATOM 239 O ASP A 17 10.808 0.003 -13.457 1.00 0.00 O ATOM 240 CB ASP A 17 12.486 0.724 -15.576 1.00 0.00 C ATOM 241 CG ASP A 17 11.527 1.552 -16.430 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.520 1.996 -15.898 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.879 1.683 -17.588 1.00 0.00 O ATOM 0 H ASP A 17 14.103 -0.129 -13.710 1.00 0.00 H new ATOM 0 HA ASP A 17 12.607 2.447 -14.288 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.455 0.653 -16.071 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.106 -0.292 -15.472 1.00 0.00 H new ATOM 248 N CYS A 18 11.481 1.607 -12.095 1.00 0.00 N ATOM 249 CA CYS A 18 10.457 1.304 -11.048 1.00 0.00 C ATOM 250 C CYS A 18 9.046 1.162 -11.648 1.00 0.00 C ATOM 251 O CYS A 18 8.380 0.163 -11.455 1.00 0.00 O ATOM 252 CB CYS A 18 10.511 2.433 -10.044 1.00 0.00 C ATOM 253 SG CYS A 18 9.788 2.248 -8.396 1.00 0.00 S ATOM 0 H CYS A 18 12.107 2.377 -11.859 1.00 0.00 H new ATOM 0 HA CYS A 18 10.676 0.348 -10.573 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.562 2.687 -9.905 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.033 3.296 -10.508 1.00 0.00 H new ATOM 258 N ASN A 19 8.615 2.163 -12.387 1.00 0.00 N ATOM 259 CA ASN A 19 7.241 2.078 -12.982 1.00 0.00 C ATOM 260 C ASN A 19 7.205 1.028 -14.098 1.00 0.00 C ATOM 261 O ASN A 19 6.209 0.356 -14.244 1.00 0.00 O ATOM 262 CB ASN A 19 6.796 3.453 -13.553 1.00 0.00 C ATOM 263 CG ASN A 19 5.261 3.488 -13.795 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.511 2.423 -13.751 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.695 4.530 -14.034 1.00 0.00 N flip ATOM 0 H ASN A 19 9.140 3.012 -12.599 1.00 0.00 H new ATOM 0 HA ASN A 19 6.553 1.787 -12.189 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.076 4.246 -12.860 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.319 3.648 -14.489 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.226 5.399 -14.082 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.687 4.539 -14.187 1.00 0.00 H new ATOM 272 N GLY A 20 8.251 0.892 -14.868 1.00 0.00 N ATOM 273 CA GLY A 20 8.266 -0.129 -15.970 1.00 0.00 C ATOM 274 C GLY A 20 7.989 -1.499 -15.344 1.00 0.00 C ATOM 275 O GLY A 20 7.078 -2.216 -15.727 1.00 0.00 O ATOM 0 H GLY A 20 9.104 1.445 -14.785 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.511 0.108 -16.720 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.231 -0.129 -16.477 1.00 0.00 H new ATOM 279 N GLU A 21 8.792 -1.841 -14.368 1.00 0.00 N ATOM 280 CA GLU A 21 8.630 -3.155 -13.653 1.00 0.00 C ATOM 281 C GLU A 21 7.223 -3.205 -13.058 1.00 0.00 C ATOM 282 O GLU A 21 6.525 -4.187 -13.175 1.00 0.00 O ATOM 283 CB GLU A 21 9.648 -3.239 -12.525 1.00 0.00 C ATOM 284 CG GLU A 21 9.582 -4.605 -11.749 1.00 0.00 C ATOM 285 CD GLU A 21 9.801 -5.812 -12.662 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.945 -5.972 -13.032 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.852 -6.533 -12.968 1.00 0.00 O ATOM 0 H GLU A 21 9.562 -1.264 -14.029 1.00 0.00 H new ATOM 0 HA GLU A 21 8.782 -3.984 -14.345 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.650 -3.106 -12.934 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.478 -2.420 -11.826 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.336 -4.608 -10.962 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.611 -4.695 -11.261 1.00 0.00 H new ATOM 294 N CYS A 22 6.848 -2.137 -12.410 1.00 0.00 N ATOM 295 CA CYS A 22 5.508 -2.000 -11.775 1.00 0.00 C ATOM 296 C CYS A 22 4.409 -2.346 -12.804 1.00 0.00 C ATOM 297 O CYS A 22 3.514 -3.131 -12.544 1.00 0.00 O ATOM 298 CB CYS A 22 5.426 -0.573 -11.312 1.00 0.00 C ATOM 299 SG CYS A 22 5.691 -0.087 -9.590 1.00 0.00 S ATOM 0 H CYS A 22 7.444 -1.318 -12.291 1.00 0.00 H new ATOM 0 HA CYS A 22 5.365 -2.679 -10.935 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.146 -0.011 -11.908 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.435 -0.213 -11.587 1.00 0.00 H new ATOM 304 N LYS A 23 4.490 -1.733 -13.957 1.00 0.00 N ATOM 305 CA LYS A 23 3.504 -1.980 -15.055 1.00 0.00 C ATOM 306 C LYS A 23 3.536 -3.471 -15.363 1.00 0.00 C ATOM 307 O LYS A 23 2.504 -4.090 -15.537 1.00 0.00 O ATOM 308 CB LYS A 23 3.905 -1.194 -16.316 1.00 0.00 C ATOM 309 CG LYS A 23 3.394 0.270 -16.257 1.00 0.00 C ATOM 310 CD LYS A 23 1.828 0.357 -16.311 1.00 0.00 C ATOM 311 CE LYS A 23 1.270 -0.361 -17.580 1.00 0.00 C ATOM 312 NZ LYS A 23 -0.214 -0.183 -17.690 1.00 0.00 N ATOM 0 H LYS A 23 5.216 -1.055 -14.190 1.00 0.00 H new ATOM 0 HA LYS A 23 2.508 -1.659 -14.750 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.990 -1.198 -16.420 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.499 -1.688 -17.199 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.750 0.740 -15.340 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.816 0.834 -17.089 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.404 -0.098 -15.416 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.518 1.402 -16.315 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.755 0.039 -18.471 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.510 -1.423 -17.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.560 -0.670 -18.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.675 -0.586 -16.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.438 0.830 -17.755 1.00 0.00 H new ATOM 326 N ARG A 24 4.721 -4.013 -15.440 1.00 0.00 N ATOM 327 CA ARG A 24 4.851 -5.466 -15.722 1.00 0.00 C ATOM 328 C ARG A 24 4.119 -6.265 -14.629 1.00 0.00 C ATOM 329 O ARG A 24 3.714 -7.390 -14.850 1.00 0.00 O ATOM 330 CB ARG A 24 6.322 -5.853 -15.714 1.00 0.00 C ATOM 331 CG ARG A 24 6.595 -6.810 -16.887 1.00 0.00 C ATOM 332 CD ARG A 24 7.584 -7.906 -16.455 1.00 0.00 C ATOM 333 NE ARG A 24 8.687 -7.256 -15.678 1.00 0.00 N ATOM 334 CZ ARG A 24 9.916 -7.233 -16.094 1.00 0.00 C ATOM 335 NH1 ARG A 24 10.182 -7.144 -17.362 1.00 0.00 N ATOM 336 NH2 ARG A 24 10.826 -7.306 -15.187 1.00 0.00 N ATOM 0 H ARG A 24 5.601 -3.512 -15.320 1.00 0.00 H new ATOM 0 HA ARG A 24 4.416 -5.686 -16.697 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.946 -4.963 -15.801 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.580 -6.332 -14.770 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.662 -7.263 -17.222 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.002 -6.255 -17.732 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.079 -8.656 -15.845 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.985 -8.422 -17.327 1.00 0.00 H new ATOM 0 HE ARG A 24 8.463 -6.814 -14.786 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.422 -7.091 -18.040 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.151 -7.127 -17.680 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.562 -7.377 -14.204 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.811 -7.293 -15.451 1.00 0.00 H new ATOM 350 N ARG A 25 3.965 -5.679 -13.473 1.00 0.00 N ATOM 351 CA ARG A 25 3.263 -6.400 -12.365 1.00 0.00 C ATOM 352 C ARG A 25 1.770 -6.062 -12.388 1.00 0.00 C ATOM 353 O ARG A 25 1.059 -6.337 -11.445 1.00 0.00 O ATOM 354 CB ARG A 25 3.875 -5.975 -11.007 1.00 0.00 C ATOM 355 CG ARG A 25 5.382 -5.659 -11.189 1.00 0.00 C ATOM 356 CD ARG A 25 6.258 -6.189 -10.075 1.00 0.00 C ATOM 357 NE ARG A 25 7.018 -7.343 -10.664 1.00 0.00 N ATOM 358 CZ ARG A 25 6.867 -8.537 -10.177 1.00 0.00 C ATOM 359 NH1 ARG A 25 6.894 -8.666 -8.885 1.00 0.00 N ATOM 360 NH2 ARG A 25 6.703 -9.534 -10.994 1.00 0.00 N ATOM 0 H ARG A 25 4.291 -4.740 -13.246 1.00 0.00 H new ATOM 0 HA ARG A 25 3.385 -7.475 -12.499 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.354 -5.099 -10.621 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.746 -6.771 -10.274 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.720 -6.081 -12.136 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.511 -4.579 -11.257 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.938 -5.418 -9.712 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.657 -6.510 -9.224 1.00 0.00 H new ATOM 0 HE ARG A 25 7.653 -7.188 -11.447 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.030 -7.846 -8.293 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.779 -9.587 -8.462 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.694 -9.372 -12.001 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.583 -10.479 -10.628 1.00 0.00 H new ATOM 374 N GLY A 26 1.306 -5.473 -13.457 1.00 0.00 N ATOM 375 CA GLY A 26 -0.137 -5.117 -13.540 1.00 0.00 C ATOM 376 C GLY A 26 -0.435 -4.022 -12.513 1.00 0.00 C ATOM 377 O GLY A 26 -1.590 -3.791 -12.204 1.00 0.00 O ATOM 0 H GLY A 26 1.863 -5.224 -14.274 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.383 -4.770 -14.544 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.754 -5.994 -13.346 1.00 0.00 H new ATOM 381 N TYR A 27 0.584 -3.361 -12.006 1.00 0.00 N ATOM 382 CA TYR A 27 0.300 -2.286 -10.996 1.00 0.00 C ATOM 383 C TYR A 27 0.054 -0.956 -11.722 1.00 0.00 C ATOM 384 O TYR A 27 0.404 -0.786 -12.874 1.00 0.00 O ATOM 385 CB TYR A 27 1.508 -2.155 -10.024 1.00 0.00 C ATOM 386 CG TYR A 27 1.754 -3.463 -9.226 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.904 -4.563 -9.272 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.874 -3.549 -8.427 1.00 0.00 C ATOM 389 CE1 TYR A 27 1.172 -5.704 -8.546 1.00 0.00 C ATOM 390 CE2 TYR A 27 3.135 -4.695 -7.703 1.00 0.00 C ATOM 391 CZ TYR A 27 2.294 -5.778 -7.754 1.00 0.00 C ATOM 392 OH TYR A 27 2.582 -6.916 -7.025 1.00 0.00 O ATOM 0 H TYR A 27 1.566 -3.511 -12.237 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.589 -2.545 -10.421 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.404 -1.902 -10.591 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.328 -1.335 -9.329 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.018 -4.523 -9.888 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.554 -2.712 -8.367 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.497 -6.545 -8.600 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.019 -4.740 -7.084 1.00 0.00 H new ATOM 0 HH TYR A 27 3.553 -7.005 -6.927 1.00 0.00 H new ATOM 402 N LYS A 28 -0.535 -0.035 -11.005 1.00 0.00 N ATOM 403 CA LYS A 28 -0.862 1.319 -11.556 1.00 0.00 C ATOM 404 C LYS A 28 0.452 2.005 -11.997 1.00 0.00 C ATOM 405 O LYS A 28 0.716 2.263 -13.158 1.00 0.00 O ATOM 406 CB LYS A 28 -1.560 2.158 -10.410 1.00 0.00 C ATOM 407 CG LYS A 28 -2.866 1.506 -9.796 1.00 0.00 C ATOM 408 CD LYS A 28 -3.007 1.931 -8.273 1.00 0.00 C ATOM 409 CE LYS A 28 -4.314 1.427 -7.603 1.00 0.00 C ATOM 410 NZ LYS A 28 -4.189 1.463 -6.103 1.00 0.00 N ATOM 0 H LYS A 28 -0.812 -0.167 -10.032 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.529 1.245 -12.415 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.840 2.315 -9.607 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.816 3.141 -10.806 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.744 1.828 -10.357 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.816 0.420 -9.878 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.152 1.546 -7.717 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.969 3.018 -8.203 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.153 2.047 -7.918 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.528 0.410 -7.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.735 0.680 -5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.189 1.366 -5.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.557 2.368 -5.746 1.00 0.00 H new ATOM 424 N GLY A 29 1.253 2.296 -11.009 1.00 0.00 N ATOM 425 CA GLY A 29 2.563 2.962 -11.260 1.00 0.00 C ATOM 426 C GLY A 29 3.337 3.025 -9.948 1.00 0.00 C ATOM 427 O GLY A 29 2.755 2.877 -8.893 1.00 0.00 O ATOM 0 H GLY A 29 1.054 2.099 -10.028 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.131 2.409 -12.008 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.407 3.966 -11.656 1.00 0.00 H new ATOM 431 N GLY A 30 4.621 3.239 -10.020 1.00 0.00 N ATOM 432 CA GLY A 30 5.443 3.308 -8.783 1.00 0.00 C ATOM 433 C GLY A 30 6.561 4.332 -8.943 1.00 0.00 C ATOM 434 O GLY A 30 6.572 5.110 -9.876 1.00 0.00 O ATOM 0 H GLY A 30 5.138 3.370 -10.889 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.813 3.577 -7.935 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.868 2.328 -8.566 1.00 0.00 H new ATOM 438 N HIS A 31 7.479 4.319 -8.022 1.00 0.00 N ATOM 439 CA HIS A 31 8.621 5.297 -8.070 1.00 0.00 C ATOM 440 C HIS A 31 9.589 4.996 -6.919 1.00 0.00 C ATOM 441 O HIS A 31 9.313 4.153 -6.087 1.00 0.00 O ATOM 442 CB HIS A 31 8.105 6.723 -7.821 1.00 0.00 C ATOM 443 CG HIS A 31 7.008 6.600 -6.716 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.731 6.382 -6.950 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.135 6.669 -5.310 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.067 6.312 -5.835 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.914 6.484 -4.863 1.00 0.00 N ATOM 0 H HIS A 31 7.496 3.675 -7.231 1.00 0.00 H new ATOM 0 HA HIS A 31 9.100 5.213 -9.045 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.913 7.379 -7.497 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.692 7.153 -8.734 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.033 6.836 -4.734 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.005 6.142 -5.734 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.661 6.476 -3.875 1.00 0.00 H new ATOM 456 N CYS A 32 10.684 5.717 -6.887 1.00 0.00 N ATOM 457 CA CYS A 32 11.652 5.482 -5.779 1.00 0.00 C ATOM 458 C CYS A 32 11.107 6.278 -4.583 1.00 0.00 C ATOM 459 O CYS A 32 10.363 7.222 -4.766 1.00 0.00 O ATOM 460 CB CYS A 32 13.055 6.006 -6.095 1.00 0.00 C ATOM 461 SG CYS A 32 14.172 5.648 -4.724 1.00 0.00 S ATOM 0 H CYS A 32 10.942 6.438 -7.561 1.00 0.00 H new ATOM 0 HA CYS A 32 11.744 4.411 -5.598 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.428 5.543 -7.009 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.019 7.081 -6.274 1.00 0.00 H new ATOM 504 N ALA A 36 17.662 9.840 0.109 1.00 0.00 N ATOM 505 CA ALA A 36 18.809 9.070 -0.469 1.00 0.00 C ATOM 506 C ALA A 36 18.373 7.818 -1.275 1.00 0.00 C ATOM 507 O ALA A 36 19.139 6.887 -1.379 1.00 0.00 O ATOM 508 CB ALA A 36 19.716 8.666 0.668 1.00 0.00 C ATOM 0 HA ALA A 36 19.322 9.715 -1.182 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.562 8.102 0.276 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.079 9.558 1.178 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.162 8.046 1.372 1.00 0.00 H new ATOM 514 N ASN A 37 17.179 7.819 -1.835 1.00 0.00 N ATOM 515 CA ASN A 37 16.695 6.630 -2.639 1.00 0.00 C ATOM 516 C ASN A 37 17.019 5.297 -1.917 1.00 0.00 C ATOM 517 O ASN A 37 18.063 4.714 -2.118 1.00 0.00 O ATOM 518 CB ASN A 37 17.383 6.667 -4.047 1.00 0.00 C ATOM 519 CG ASN A 37 17.042 7.911 -4.881 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.494 8.968 -4.361 1.00 0.00 O flip ATOM 521 ND2 ASN A 37 17.287 7.946 -6.068 1.00 0.00 N flip ATOM 0 H ASN A 37 16.515 8.591 -1.772 1.00 0.00 H new ATOM 0 HA ASN A 37 15.612 6.687 -2.749 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.464 6.618 -3.912 1.00 0.00 H new ATOM 0 HB3 ASN A 37 17.091 5.778 -4.605 1.00 0.00 H new ATOM 0 HD21 ASN A 37 17.717 7.141 -6.524 1.00 0.00 H new ATOM 0 HD22 ASN A 37 17.063 8.780 -6.611 1.00 0.00 H new ATOM 528 N VAL A 38 16.128 4.833 -1.083 1.00 0.00 N ATOM 529 CA VAL A 38 16.373 3.549 -0.348 1.00 0.00 C ATOM 530 C VAL A 38 15.418 2.434 -0.801 1.00 0.00 C ATOM 531 O VAL A 38 15.795 1.280 -0.845 1.00 0.00 O ATOM 532 CB VAL A 38 16.221 3.826 1.190 1.00 0.00 C ATOM 533 CG1 VAL A 38 17.303 4.792 1.613 1.00 0.00 C ATOM 534 CG2 VAL A 38 14.883 4.438 1.536 1.00 0.00 C ATOM 0 H VAL A 38 15.238 5.286 -0.876 1.00 0.00 H new ATOM 0 HA VAL A 38 17.381 3.198 -0.570 1.00 0.00 H new ATOM 0 HB VAL A 38 16.301 2.870 1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 38 17.212 4.996 2.680 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.281 4.355 1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 38 17.198 5.723 1.056 1.00 0.00 H new ATOM 0 HG21 VAL A 38 14.829 4.610 2.611 1.00 0.00 H new ATOM 0 HG22 VAL A 38 14.770 5.386 1.011 1.00 0.00 H new ATOM 0 HG23 VAL A 38 14.084 3.760 1.236 1.00 0.00 H new ATOM 544 N ASN A 39 14.201 2.783 -1.125 1.00 0.00 N ATOM 545 CA ASN A 39 13.223 1.751 -1.574 1.00 0.00 C ATOM 546 C ASN A 39 12.337 2.248 -2.713 1.00 0.00 C ATOM 547 O ASN A 39 12.231 3.440 -2.901 1.00 0.00 O ATOM 548 CB ASN A 39 12.375 1.355 -0.357 1.00 0.00 C ATOM 549 CG ASN A 39 13.204 0.448 0.558 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.998 -0.347 0.102 1.00 0.00 O ATOM 551 ND2 ASN A 39 13.071 0.502 1.851 1.00 0.00 N ATOM 0 H ASN A 39 13.843 3.738 -1.098 1.00 0.00 H new ATOM 0 HA ASN A 39 13.763 0.890 -1.968 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.056 2.245 0.185 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.471 0.838 -0.680 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.626 -0.113 2.447 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.412 1.159 2.269 1.00 0.00 H new ATOM 558 N CYS A 40 11.710 1.358 -3.444 1.00 0.00 N ATOM 559 CA CYS A 40 10.826 1.797 -4.565 1.00 0.00 C ATOM 560 C CYS A 40 9.394 1.371 -4.226 1.00 0.00 C ATOM 561 O CYS A 40 9.115 0.203 -4.032 1.00 0.00 O ATOM 562 CB CYS A 40 11.294 1.148 -5.894 1.00 0.00 C ATOM 563 SG CYS A 40 11.440 2.350 -7.241 1.00 0.00 S ATOM 0 H CYS A 40 11.773 0.349 -3.312 1.00 0.00 H new ATOM 0 HA CYS A 40 10.871 2.879 -4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.258 0.663 -5.738 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.588 0.369 -6.182 1.00 0.00 H new ATOM 568 N TRP A 41 8.508 2.326 -4.182 1.00 0.00 N ATOM 569 CA TRP A 41 7.080 1.997 -3.841 1.00 0.00 C ATOM 570 C TRP A 41 6.201 2.028 -5.081 1.00 0.00 C ATOM 571 O TRP A 41 6.495 2.737 -6.023 1.00 0.00 O ATOM 572 CB TRP A 41 6.549 3.005 -2.831 1.00 0.00 C ATOM 573 CG TRP A 41 7.562 2.981 -1.695 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.652 3.787 -1.632 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.544 2.150 -0.637 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.238 3.387 -0.525 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.656 2.406 0.154 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.639 1.151 -0.269 1.00 0.00 C ATOM 579 CZ2 TRP A 41 8.868 1.667 1.314 1.00 0.00 C ATOM 580 CZ3 TRP A 41 6.850 0.411 0.891 1.00 0.00 C ATOM 581 CH2 TRP A 41 7.967 0.669 1.686 1.00 0.00 C ATOM 0 H TRP A 41 8.699 3.311 -4.364 1.00 0.00 H new ATOM 0 HA TRP A 41 7.055 0.992 -3.419 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.468 4.000 -3.269 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.554 2.729 -2.481 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.960 4.562 -2.318 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.106 3.814 -0.201 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.775 0.953 -0.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.733 1.867 1.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.150 -0.361 1.175 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.134 0.098 2.587 1.00 0.00 H new ATOM 592 N CYS A 42 5.145 1.261 -5.059 1.00 0.00 N ATOM 593 CA CYS A 42 4.216 1.218 -6.225 1.00 0.00 C ATOM 594 C CYS A 42 2.777 1.387 -5.757 1.00 0.00 C ATOM 595 O CYS A 42 2.499 1.388 -4.575 1.00 0.00 O ATOM 596 CB CYS A 42 4.378 -0.124 -6.948 1.00 0.00 C ATOM 597 SG CYS A 42 3.889 -0.189 -8.688 1.00 0.00 S ATOM 0 H CYS A 42 4.884 0.658 -4.278 1.00 0.00 H new ATOM 0 HA CYS A 42 4.456 2.032 -6.909 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.425 -0.420 -6.880 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.799 -0.872 -6.406 1.00 0.00 H new ATOM 602 N GLU A 43 1.894 1.514 -6.695 1.00 0.00 N ATOM 603 CA GLU A 43 0.458 1.684 -6.362 1.00 0.00 C ATOM 604 C GLU A 43 -0.365 0.484 -6.855 1.00 0.00 C ATOM 605 O GLU A 43 -0.366 0.176 -8.035 1.00 0.00 O ATOM 606 CB GLU A 43 0.076 3.037 -7.004 1.00 0.00 C ATOM 607 CG GLU A 43 -0.065 4.040 -5.856 1.00 0.00 C ATOM 608 CD GLU A 43 -1.483 3.845 -5.233 1.00 0.00 C ATOM 609 OE1 GLU A 43 -1.873 2.703 -4.996 1.00 0.00 O ATOM 610 OE2 GLU A 43 -2.135 4.851 -5.028 1.00 0.00 O ATOM 0 H GLU A 43 2.106 1.508 -7.693 1.00 0.00 H new ATOM 0 HA GLU A 43 0.252 1.707 -5.292 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.841 3.361 -7.710 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.857 2.952 -7.561 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.709 3.876 -5.106 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.056 5.060 -6.221 1.00 0.00 H new ATOM 617 N THR A 44 -1.045 -0.176 -5.953 1.00 0.00 N ATOM 618 CA THR A 44 -1.878 -1.363 -6.334 1.00 0.00 C ATOM 619 C THR A 44 -3.285 -1.183 -5.757 1.00 0.00 C ATOM 620 O THR A 44 -3.339 -0.804 -4.599 1.00 0.00 O ATOM 621 CB THR A 44 -1.205 -2.633 -5.770 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.999 -2.331 -4.396 1.00 0.00 O ATOM 623 CG2 THR A 44 0.194 -2.808 -6.301 1.00 0.00 C ATOM 624 OXT THR A 44 -4.258 -1.394 -6.450 1.00 0.00 O ATOM 0 H THR A 44 -1.061 0.056 -4.960 1.00 0.00 H new ATOM 0 HA THR A 44 -1.957 -1.457 -7.417 1.00 0.00 H new ATOM 0 HB THR A 44 -1.812 -3.507 -6.007 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.714 -1.740 -4.080 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.632 -3.713 -5.880 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.163 -2.891 -7.387 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.800 -1.947 -6.020 1.00 0.00 H new