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 28 LYS NZ :NH3+ -114:sc= -0.31 (180deg=-3.71!) USER MOD Set 1.2: A 44 THR OG1 : rot -38:sc= 1.11 USER MOD Single : A 2 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.14) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.655 X(o=-0.65,f=-1.1) USER MOD Single : A 14 TYR OH : rot 141:sc= 0.0755 USER MOD Single : A 15 THR OG1 : rot 139:sc= 0.404 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -3.06! C(o=-5.4!,f=-3.1!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HE2:sc= -4.15 X(o=-4.2,f=-4.4!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0.053) USER MOD Single : A 39 ASN : amide:sc= -0.0765 X(o=-0.076,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 2.901 -0.152 -2.472 1.00 0.00 N ATOM 16 CA LYS A 2 3.369 -1.564 -2.665 1.00 0.00 C ATOM 17 C LYS A 2 4.888 -1.567 -2.917 1.00 0.00 C ATOM 18 O LYS A 2 5.417 -0.684 -3.541 1.00 0.00 O ATOM 19 CB LYS A 2 2.636 -2.198 -3.879 1.00 0.00 C ATOM 20 CG LYS A 2 1.957 -3.532 -3.458 1.00 0.00 C ATOM 21 CD LYS A 2 0.478 -3.232 -3.103 1.00 0.00 C ATOM 22 CE LYS A 2 -0.199 -4.429 -2.460 1.00 0.00 C ATOM 23 NZ LYS A 2 0.306 -4.551 -1.065 1.00 0.00 N ATOM 0 HA LYS A 2 3.147 -2.146 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.887 -1.506 -4.263 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.345 -2.381 -4.686 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.013 -4.259 -4.268 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.473 -3.967 -2.602 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.432 -2.380 -2.425 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.063 -2.950 -4.006 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.281 -4.301 -2.463 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.017 -5.337 -3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.615 -5.529 -0.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.110 -3.905 -0.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.453 -4.304 -0.398 1.00 0.00 H new ATOM 37 N LEU A 3 5.583 -2.562 -2.447 1.00 0.00 N ATOM 38 CA LEU A 3 7.074 -2.625 -2.649 1.00 0.00 C ATOM 39 C LEU A 3 7.410 -3.662 -3.720 1.00 0.00 C ATOM 40 O LEU A 3 7.040 -4.809 -3.573 1.00 0.00 O ATOM 41 CB LEU A 3 7.710 -3.022 -1.305 1.00 0.00 C ATOM 42 CG LEU A 3 9.250 -3.105 -1.381 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.846 -1.720 -1.381 1.00 0.00 C ATOM 44 CD2 LEU A 3 9.775 -3.889 -0.202 1.00 0.00 C ATOM 0 H LEU A 3 5.188 -3.345 -1.926 1.00 0.00 H new ATOM 0 HA LEU A 3 7.459 -1.660 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.426 -2.296 -0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.313 -3.987 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 3 9.533 -3.609 -2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.932 -1.791 -1.435 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.476 -1.165 -2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.561 -1.201 -0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.862 -3.946 -0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.485 -3.392 0.724 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.357 -4.896 -0.219 1.00 0.00 H new ATOM 56 N ILE A 4 8.090 -3.253 -4.757 1.00 0.00 N ATOM 57 CA ILE A 4 8.450 -4.235 -5.833 1.00 0.00 C ATOM 58 C ILE A 4 9.972 -4.292 -6.046 1.00 0.00 C ATOM 59 O ILE A 4 10.456 -5.139 -6.770 1.00 0.00 O ATOM 60 CB ILE A 4 7.733 -3.833 -7.148 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.216 -2.457 -7.644 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.236 -3.820 -6.961 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.095 -2.719 -8.839 1.00 0.00 C ATOM 0 H ILE A 4 8.410 -2.297 -4.910 1.00 0.00 H new ATOM 0 HA ILE A 4 8.124 -5.229 -5.527 1.00 0.00 H new ATOM 0 HB ILE A 4 7.984 -4.579 -7.902 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.371 -1.824 -7.915 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.768 -1.935 -6.863 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.755 -3.535 -7.897 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.897 -4.813 -6.667 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.973 -3.102 -6.184 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.466 -1.773 -9.232 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.937 -3.344 -8.541 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.518 -3.231 -9.610 1.00 0.00 H new ATOM 75 N GLY A 5 10.711 -3.404 -5.433 1.00 0.00 N ATOM 76 CA GLY A 5 12.200 -3.440 -5.625 1.00 0.00 C ATOM 77 C GLY A 5 12.883 -2.431 -4.707 1.00 0.00 C ATOM 78 O GLY A 5 12.229 -1.704 -3.982 1.00 0.00 O ATOM 0 H GLY A 5 10.362 -2.668 -4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.575 -4.442 -5.416 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.444 -3.218 -6.664 1.00 0.00 H new ATOM 82 N SER A 6 14.182 -2.382 -4.763 1.00 0.00 N ATOM 83 CA SER A 6 14.926 -1.437 -3.896 1.00 0.00 C ATOM 84 C SER A 6 15.263 -0.160 -4.689 1.00 0.00 C ATOM 85 O SER A 6 14.873 -0.029 -5.834 1.00 0.00 O ATOM 86 CB SER A 6 16.130 -2.227 -3.464 1.00 0.00 C ATOM 87 OG SER A 6 15.649 -2.905 -2.310 1.00 0.00 O ATOM 0 H SER A 6 14.761 -2.958 -5.374 1.00 0.00 H new ATOM 0 HA SER A 6 14.372 -1.080 -3.028 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.459 -2.922 -4.236 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.978 -1.582 -3.233 1.00 0.00 H new ATOM 0 HG SER A 6 16.363 -3.463 -1.937 1.00 0.00 H new ATOM 93 N CYS A 7 15.953 0.767 -4.078 1.00 0.00 N ATOM 94 CA CYS A 7 16.318 2.024 -4.810 1.00 0.00 C ATOM 95 C CYS A 7 17.679 2.577 -4.340 1.00 0.00 C ATOM 96 O CYS A 7 17.975 3.738 -4.496 1.00 0.00 O ATOM 97 CB CYS A 7 15.206 3.072 -4.589 1.00 0.00 C ATOM 98 SG CYS A 7 15.424 4.579 -5.569 1.00 0.00 S ATOM 0 H CYS A 7 16.279 0.713 -3.113 1.00 0.00 H new ATOM 0 HA CYS A 7 16.410 1.798 -5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.243 2.625 -4.835 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.173 3.337 -3.532 1.00 0.00 H new ATOM 103 N VAL A 8 18.485 1.720 -3.789 1.00 0.00 N ATOM 104 CA VAL A 8 19.838 2.126 -3.283 1.00 0.00 C ATOM 105 C VAL A 8 20.902 2.137 -4.400 1.00 0.00 C ATOM 106 O VAL A 8 21.949 2.736 -4.265 1.00 0.00 O ATOM 107 CB VAL A 8 20.196 1.114 -2.171 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.603 1.336 -1.672 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.205 1.225 -1.038 1.00 0.00 C ATOM 0 H VAL A 8 18.266 0.732 -3.661 1.00 0.00 H new ATOM 0 HA VAL A 8 19.816 3.147 -2.903 1.00 0.00 H new ATOM 0 HB VAL A 8 20.145 0.108 -2.587 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.830 0.611 -0.890 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.305 1.213 -2.497 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.691 2.345 -1.268 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.463 0.509 -0.258 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.233 2.235 -0.628 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.203 1.012 -1.409 1.00 0.00 H new ATOM 119 N TRP A 9 20.614 1.464 -5.477 1.00 0.00 N ATOM 120 CA TRP A 9 21.571 1.385 -6.641 1.00 0.00 C ATOM 121 C TRP A 9 22.862 0.714 -6.132 1.00 0.00 C ATOM 122 O TRP A 9 23.910 1.311 -6.001 1.00 0.00 O ATOM 123 CB TRP A 9 21.881 2.818 -7.196 1.00 0.00 C ATOM 124 CG TRP A 9 21.958 2.787 -8.739 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.209 3.611 -9.526 1.00 0.00 C ATOM 126 CD2 TRP A 9 22.723 1.985 -9.533 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.560 3.263 -10.746 1.00 0.00 N ATOM 128 CE2 TRP A 9 22.456 2.302 -10.863 1.00 0.00 C ATOM 129 CE3 TRP A 9 23.657 0.978 -9.271 1.00 0.00 C ATOM 130 CZ2 TRP A 9 23.094 1.640 -11.908 1.00 0.00 C ATOM 131 CZ3 TRP A 9 24.299 0.310 -10.309 1.00 0.00 C ATOM 132 CH2 TRP A 9 24.018 0.641 -11.629 1.00 0.00 C ATOM 0 H TRP A 9 19.742 0.952 -5.613 1.00 0.00 H new ATOM 0 HA TRP A 9 21.134 0.807 -7.455 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.106 3.515 -6.877 1.00 0.00 H new ATOM 0 HB3 TRP A 9 22.824 3.179 -6.785 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.499 4.366 -9.222 1.00 0.00 H new ATOM 0 HE1 TRP A 9 21.157 3.717 -11.566 1.00 0.00 H new ATOM 0 HE3 TRP A 9 23.883 0.715 -8.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 22.872 1.902 -12.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 25.016 -0.467 -10.089 1.00 0.00 H new ATOM 0 HH2 TRP A 9 24.516 0.123 -12.435 1.00 0.00 H new ATOM 143 N GLY A 10 22.755 -0.557 -5.865 1.00 0.00 N ATOM 144 CA GLY A 10 23.926 -1.336 -5.355 1.00 0.00 C ATOM 145 C GLY A 10 23.454 -2.733 -4.952 1.00 0.00 C ATOM 146 O GLY A 10 24.161 -3.704 -5.115 1.00 0.00 O ATOM 0 H GLY A 10 21.898 -1.099 -5.978 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.696 -1.405 -6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.373 -0.828 -4.500 1.00 0.00 H new ATOM 150 N ALA A 11 22.256 -2.818 -4.433 1.00 0.00 N ATOM 151 CA ALA A 11 21.718 -4.152 -4.010 1.00 0.00 C ATOM 152 C ALA A 11 21.323 -4.944 -5.265 1.00 0.00 C ATOM 153 O ALA A 11 21.132 -4.373 -6.323 1.00 0.00 O ATOM 154 CB ALA A 11 20.499 -3.940 -3.149 1.00 0.00 C ATOM 0 H ALA A 11 21.628 -2.028 -4.283 1.00 0.00 H new ATOM 0 HA ALA A 11 22.472 -4.701 -3.446 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.101 -4.906 -2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 11 20.772 -3.358 -2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.741 -3.402 -3.718 1.00 0.00 H new ATOM 160 N VAL A 12 21.163 -6.232 -5.131 1.00 0.00 N ATOM 161 CA VAL A 12 20.787 -7.049 -6.323 1.00 0.00 C ATOM 162 C VAL A 12 19.262 -7.043 -6.569 1.00 0.00 C ATOM 163 O VAL A 12 18.647 -8.047 -6.858 1.00 0.00 O ATOM 164 CB VAL A 12 21.383 -8.479 -6.055 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.727 -9.168 -4.881 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.335 -9.356 -7.284 1.00 0.00 C ATOM 0 H VAL A 12 21.274 -6.751 -4.260 1.00 0.00 H new ATOM 0 HA VAL A 12 21.194 -6.640 -7.248 1.00 0.00 H new ATOM 0 HB VAL A 12 22.431 -8.322 -5.798 1.00 0.00 H new ATOM 0 HG11 VAL A 12 21.175 -10.151 -4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.872 -8.570 -3.981 1.00 0.00 H new ATOM 0 HG13 VAL A 12 19.660 -9.280 -5.075 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.757 -10.333 -7.050 1.00 0.00 H new ATOM 0 HG22 VAL A 12 20.300 -9.475 -7.606 1.00 0.00 H new ATOM 0 HG23 VAL A 12 21.913 -8.893 -8.084 1.00 0.00 H new ATOM 176 N ASN A 13 18.678 -5.879 -6.440 1.00 0.00 N ATOM 177 CA ASN A 13 17.193 -5.749 -6.668 1.00 0.00 C ATOM 178 C ASN A 13 16.801 -4.311 -7.039 1.00 0.00 C ATOM 179 O ASN A 13 15.650 -3.937 -6.902 1.00 0.00 O ATOM 180 CB ASN A 13 16.375 -6.127 -5.406 1.00 0.00 C ATOM 181 CG ASN A 13 16.433 -7.612 -5.054 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.339 -8.074 -4.397 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.483 -8.397 -5.467 1.00 0.00 N ATOM 0 H ASN A 13 19.156 -5.013 -6.188 1.00 0.00 H new ATOM 0 HA ASN A 13 16.965 -6.434 -7.485 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.743 -5.548 -4.559 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.335 -5.840 -5.560 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.506 -9.390 -5.237 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.714 -8.020 -6.021 1.00 0.00 H new ATOM 190 N TYR A 14 17.739 -3.520 -7.489 1.00 0.00 N ATOM 191 CA TYR A 14 17.386 -2.110 -7.856 1.00 0.00 C ATOM 192 C TYR A 14 16.554 -2.136 -9.146 1.00 0.00 C ATOM 193 O TYR A 14 16.809 -2.928 -10.032 1.00 0.00 O ATOM 194 CB TYR A 14 18.699 -1.363 -8.040 1.00 0.00 C ATOM 195 CG TYR A 14 18.517 0.099 -8.460 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.105 1.060 -7.560 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.775 0.464 -9.763 1.00 0.00 C ATOM 198 CE1 TYR A 14 17.950 2.382 -7.947 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.624 1.771 -10.157 1.00 0.00 C ATOM 200 CZ TYR A 14 18.214 2.731 -9.259 1.00 0.00 C ATOM 201 OH TYR A 14 18.077 4.029 -9.694 1.00 0.00 O ATOM 0 H TYR A 14 18.717 -3.779 -7.618 1.00 0.00 H new ATOM 0 HA TYR A 14 16.791 -1.611 -7.090 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.261 -1.397 -7.107 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.298 -1.877 -8.792 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.900 0.778 -6.538 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.097 -0.280 -10.477 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.628 3.128 -7.235 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.829 2.048 -11.181 1.00 0.00 H new ATOM 0 HH TYR A 14 18.803 4.244 -10.316 1.00 0.00 H new ATOM 211 N THR A 15 15.592 -1.273 -9.234 1.00 0.00 N ATOM 212 CA THR A 15 14.712 -1.205 -10.434 1.00 0.00 C ATOM 213 C THR A 15 15.152 -0.101 -11.396 1.00 0.00 C ATOM 214 O THR A 15 15.018 1.061 -11.077 1.00 0.00 O ATOM 215 CB THR A 15 13.278 -0.944 -9.932 1.00 0.00 C ATOM 216 OG1 THR A 15 13.431 -0.137 -8.768 1.00 0.00 O ATOM 217 CG2 THR A 15 12.630 -2.195 -9.398 1.00 0.00 C ATOM 0 H THR A 15 15.369 -0.592 -8.508 1.00 0.00 H new ATOM 0 HA THR A 15 14.769 -2.141 -10.990 1.00 0.00 H new ATOM 0 HB THR A 15 12.691 -0.525 -10.749 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.747 0.565 -8.764 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.621 -1.964 -9.055 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.583 -2.945 -10.187 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.217 -2.581 -8.565 1.00 0.00 H new ATOM 225 N SER A 16 15.660 -0.465 -12.545 1.00 0.00 N ATOM 226 CA SER A 16 16.104 0.571 -13.541 1.00 0.00 C ATOM 227 C SER A 16 14.890 1.462 -13.873 1.00 0.00 C ATOM 228 O SER A 16 14.997 2.669 -13.988 1.00 0.00 O ATOM 229 CB SER A 16 16.614 -0.156 -14.801 1.00 0.00 C ATOM 230 OG SER A 16 17.164 0.874 -15.610 1.00 0.00 O ATOM 0 H SER A 16 15.789 -1.432 -12.842 1.00 0.00 H new ATOM 0 HA SER A 16 16.907 1.193 -13.145 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.364 -0.906 -14.550 1.00 0.00 H new ATOM 0 HB3 SER A 16 15.804 -0.674 -15.315 1.00 0.00 H new ATOM 0 HG SER A 16 17.515 0.487 -16.439 1.00 0.00 H new ATOM 236 N ASP A 17 13.754 0.834 -14.024 1.00 0.00 N ATOM 237 CA ASP A 17 12.513 1.599 -14.337 1.00 0.00 C ATOM 238 C ASP A 17 11.430 1.180 -13.337 1.00 0.00 C ATOM 239 O ASP A 17 10.708 0.220 -13.534 1.00 0.00 O ATOM 240 CB ASP A 17 12.009 1.310 -15.752 1.00 0.00 C ATOM 241 CG ASP A 17 10.734 2.145 -16.045 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.201 2.818 -15.165 1.00 0.00 O ATOM 243 OD2 ASP A 17 10.330 2.056 -17.188 1.00 0.00 O ATOM 0 H ASP A 17 13.633 -0.176 -13.944 1.00 0.00 H new ATOM 0 HA ASP A 17 12.736 2.664 -14.269 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.785 1.550 -16.479 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.790 0.248 -15.858 1.00 0.00 H new ATOM 248 N CYS A 18 11.362 1.916 -12.269 1.00 0.00 N ATOM 249 CA CYS A 18 10.361 1.647 -11.194 1.00 0.00 C ATOM 250 C CYS A 18 8.958 1.355 -11.778 1.00 0.00 C ATOM 251 O CYS A 18 8.392 0.294 -11.584 1.00 0.00 O ATOM 252 CB CYS A 18 10.366 2.867 -10.309 1.00 0.00 C ATOM 253 SG CYS A 18 9.846 2.711 -8.587 1.00 0.00 S ATOM 0 H CYS A 18 11.971 2.714 -12.087 1.00 0.00 H new ATOM 0 HA CYS A 18 10.621 0.754 -10.625 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.379 3.268 -10.310 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.726 3.615 -10.778 1.00 0.00 H new ATOM 258 N ASN A 19 8.423 2.303 -12.508 1.00 0.00 N ATOM 259 CA ASN A 19 7.066 2.101 -13.108 1.00 0.00 C ATOM 260 C ASN A 19 7.126 0.979 -14.147 1.00 0.00 C ATOM 261 O ASN A 19 6.153 0.276 -14.325 1.00 0.00 O ATOM 262 CB ASN A 19 6.575 3.387 -13.808 1.00 0.00 C ATOM 263 CG ASN A 19 5.079 3.299 -14.184 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.386 2.206 -14.015 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.512 4.261 -14.654 1.00 0.00 N flip ATOM 0 H ASN A 19 8.862 3.200 -12.713 1.00 0.00 H new ATOM 0 HA ASN A 19 6.376 1.843 -12.304 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.735 4.242 -13.151 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.166 3.560 -14.707 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.022 5.132 -14.800 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.525 4.200 -14.903 1.00 0.00 H new ATOM 272 N GLY A 20 8.236 0.826 -14.815 1.00 0.00 N ATOM 273 CA GLY A 20 8.368 -0.251 -15.849 1.00 0.00 C ATOM 274 C GLY A 20 8.058 -1.597 -15.193 1.00 0.00 C ATOM 275 O GLY A 20 7.174 -2.329 -15.603 1.00 0.00 O ATOM 0 H GLY A 20 9.067 1.404 -14.691 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.683 -0.067 -16.677 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.376 -0.256 -16.264 1.00 0.00 H new ATOM 279 N GLU A 21 8.796 -1.895 -14.165 1.00 0.00 N ATOM 280 CA GLU A 21 8.591 -3.185 -13.422 1.00 0.00 C ATOM 281 C GLU A 21 7.152 -3.213 -12.873 1.00 0.00 C ATOM 282 O GLU A 21 6.422 -4.172 -13.032 1.00 0.00 O ATOM 283 CB GLU A 21 9.625 -3.210 -12.301 1.00 0.00 C ATOM 284 CG GLU A 21 9.651 -4.550 -11.523 1.00 0.00 C ATOM 285 CD GLU A 21 9.913 -5.735 -12.444 1.00 0.00 C ATOM 286 OE1 GLU A 21 11.026 -5.766 -12.930 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.983 -6.517 -12.581 1.00 0.00 O ATOM 0 H GLU A 21 9.540 -1.302 -13.798 1.00 0.00 H new ATOM 0 HA GLU A 21 8.718 -4.062 -14.057 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.613 -3.023 -12.722 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.416 -2.397 -11.605 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.423 -4.509 -10.755 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.699 -4.691 -11.011 1.00 0.00 H new ATOM 294 N CYS A 22 6.782 -2.136 -12.227 1.00 0.00 N ATOM 295 CA CYS A 22 5.397 -2.040 -11.643 1.00 0.00 C ATOM 296 C CYS A 22 4.351 -2.447 -12.708 1.00 0.00 C ATOM 297 O CYS A 22 3.476 -3.260 -12.462 1.00 0.00 O ATOM 298 CB CYS A 22 5.196 -0.610 -11.165 1.00 0.00 C ATOM 299 SG CYS A 22 3.960 -0.390 -9.862 1.00 0.00 S ATOM 0 H CYS A 22 7.373 -1.318 -12.076 1.00 0.00 H new ATOM 0 HA CYS A 22 5.274 -2.719 -10.799 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.151 -0.229 -10.804 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.911 0.003 -12.020 1.00 0.00 H new ATOM 304 N LYS A 23 4.461 -1.870 -13.876 1.00 0.00 N ATOM 305 CA LYS A 23 3.514 -2.196 -15.001 1.00 0.00 C ATOM 306 C LYS A 23 3.615 -3.703 -15.256 1.00 0.00 C ATOM 307 O LYS A 23 2.630 -4.397 -15.387 1.00 0.00 O ATOM 308 CB LYS A 23 3.934 -1.425 -16.268 1.00 0.00 C ATOM 309 CG LYS A 23 3.531 0.051 -16.096 1.00 0.00 C ATOM 310 CD LYS A 23 4.211 0.992 -17.129 1.00 0.00 C ATOM 311 CE LYS A 23 3.932 0.547 -18.592 1.00 0.00 C ATOM 312 NZ LYS A 23 4.439 1.582 -19.562 1.00 0.00 N ATOM 0 H LYS A 23 5.173 -1.177 -14.108 1.00 0.00 H new ATOM 0 HA LYS A 23 2.493 -1.914 -14.746 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.010 -1.509 -16.423 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.451 -1.850 -17.148 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.449 0.139 -16.190 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.791 0.378 -15.089 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.850 2.010 -16.985 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.287 1.007 -16.953 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.416 -0.410 -18.786 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.862 0.398 -18.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.245 1.270 -20.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.958 2.487 -19.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.464 1.704 -19.435 1.00 0.00 H new ATOM 326 N ARG A 24 4.828 -4.175 -15.329 1.00 0.00 N ATOM 327 CA ARG A 24 5.081 -5.627 -15.559 1.00 0.00 C ATOM 328 C ARG A 24 4.370 -6.428 -14.428 1.00 0.00 C ATOM 329 O ARG A 24 4.008 -7.578 -14.588 1.00 0.00 O ATOM 330 CB ARG A 24 6.637 -5.755 -15.566 1.00 0.00 C ATOM 331 CG ARG A 24 7.165 -6.620 -16.729 1.00 0.00 C ATOM 332 CD ARG A 24 6.829 -8.090 -16.478 1.00 0.00 C ATOM 333 NE ARG A 24 7.398 -8.444 -15.129 1.00 0.00 N ATOM 334 CZ ARG A 24 6.578 -8.721 -14.163 1.00 0.00 C ATOM 335 NH1 ARG A 24 5.670 -9.609 -14.414 1.00 0.00 N ATOM 336 NH2 ARG A 24 6.712 -8.099 -13.035 1.00 0.00 N ATOM 0 H ARG A 24 5.670 -3.607 -15.238 1.00 0.00 H new ATOM 0 HA ARG A 24 4.686 -6.029 -16.492 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.078 -4.760 -15.631 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.965 -6.188 -14.621 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.721 -6.292 -17.669 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.244 -6.496 -16.826 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.751 -8.248 -16.496 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.257 -8.722 -17.256 1.00 0.00 H new ATOM 0 HE ARG A 24 8.407 -8.465 -14.978 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.628 -10.050 -15.333 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.997 -9.868 -13.693 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.452 -7.406 -12.919 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.078 -8.302 -12.262 1.00 0.00 H new ATOM 350 N ARG A 25 4.184 -5.795 -13.298 1.00 0.00 N ATOM 351 CA ARG A 25 3.513 -6.468 -12.139 1.00 0.00 C ATOM 352 C ARG A 25 1.988 -6.274 -12.227 1.00 0.00 C ATOM 353 O ARG A 25 1.274 -6.612 -11.307 1.00 0.00 O ATOM 354 CB ARG A 25 4.076 -5.836 -10.808 1.00 0.00 C ATOM 355 CG ARG A 25 5.651 -5.724 -10.819 1.00 0.00 C ATOM 356 CD ARG A 25 6.302 -6.658 -9.752 1.00 0.00 C ATOM 357 NE ARG A 25 7.784 -6.778 -10.005 1.00 0.00 N ATOM 358 CZ ARG A 25 8.636 -6.923 -9.028 1.00 0.00 C ATOM 359 NH1 ARG A 25 8.494 -7.957 -8.247 1.00 0.00 N ATOM 360 NH2 ARG A 25 9.579 -6.048 -8.878 1.00 0.00 N ATOM 0 H ARG A 25 4.470 -4.831 -13.125 1.00 0.00 H new ATOM 0 HA ARG A 25 3.717 -7.539 -12.154 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.644 -4.845 -10.668 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.763 -6.443 -9.959 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.028 -5.983 -11.808 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.944 -4.692 -10.627 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.127 -6.259 -8.753 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.838 -7.644 -9.788 1.00 0.00 H new ATOM 0 HE ARG A 25 8.129 -6.745 -10.964 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.736 -8.619 -8.411 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.141 -8.104 -7.472 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.648 -5.258 -9.519 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.252 -6.149 -8.118 1.00 0.00 H new ATOM 374 N GLY A 26 1.503 -5.743 -13.317 1.00 0.00 N ATOM 375 CA GLY A 26 0.033 -5.522 -13.463 1.00 0.00 C ATOM 376 C GLY A 26 -0.384 -4.396 -12.506 1.00 0.00 C ATOM 377 O GLY A 26 -1.556 -4.214 -12.243 1.00 0.00 O ATOM 0 H GLY A 26 2.064 -5.451 -14.117 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.210 -5.255 -14.492 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.513 -6.437 -13.233 1.00 0.00 H new ATOM 381 N TYR A 27 0.575 -3.653 -12.013 1.00 0.00 N ATOM 382 CA TYR A 27 0.257 -2.537 -11.064 1.00 0.00 C ATOM 383 C TYR A 27 0.105 -1.224 -11.850 1.00 0.00 C ATOM 384 O TYR A 27 0.318 -1.186 -13.044 1.00 0.00 O ATOM 385 CB TYR A 27 1.426 -2.443 -10.060 1.00 0.00 C ATOM 386 CG TYR A 27 1.649 -3.722 -9.216 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.808 -4.827 -9.256 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.732 -3.764 -8.358 1.00 0.00 C ATOM 389 CE1 TYR A 27 1.050 -5.931 -8.460 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.967 -4.870 -7.566 1.00 0.00 C ATOM 391 CZ TYR A 27 2.133 -5.959 -7.607 1.00 0.00 C ATOM 392 OH TYR A 27 2.404 -7.042 -6.793 1.00 0.00 O ATOM 0 H TYR A 27 1.566 -3.769 -12.226 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.678 -2.720 -10.534 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.342 -2.219 -10.607 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.244 -1.605 -9.387 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.046 -4.823 -9.917 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.404 -2.920 -8.307 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.384 -6.780 -8.507 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.820 -4.878 -6.904 1.00 0.00 H new ATOM 0 HH TYR A 27 3.213 -6.863 -6.269 1.00 0.00 H new ATOM 402 N LYS A 28 -0.250 -0.170 -11.167 1.00 0.00 N ATOM 403 CA LYS A 28 -0.426 1.149 -11.846 1.00 0.00 C ATOM 404 C LYS A 28 0.957 1.738 -12.184 1.00 0.00 C ATOM 405 O LYS A 28 1.318 1.912 -13.331 1.00 0.00 O ATOM 406 CB LYS A 28 -1.181 2.081 -10.881 1.00 0.00 C ATOM 407 CG LYS A 28 -2.465 1.405 -10.297 1.00 0.00 C ATOM 408 CD LYS A 28 -2.529 1.806 -8.805 1.00 0.00 C ATOM 409 CE LYS A 28 -3.828 1.350 -8.129 1.00 0.00 C ATOM 410 NZ LYS A 28 -3.860 -0.134 -7.937 1.00 0.00 N ATOM 0 H LYS A 28 -0.427 -0.164 -10.162 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.990 1.036 -12.772 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.520 2.369 -10.064 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.459 2.996 -11.404 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.356 1.740 -10.828 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.417 0.322 -10.406 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.678 1.373 -8.279 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.439 2.889 -8.719 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.928 1.844 -7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.681 1.657 -8.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.612 -0.544 -8.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.943 -0.540 -8.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.047 -0.351 -6.937 1.00 0.00 H new ATOM 424 N GLY A 29 1.712 2.034 -11.164 1.00 0.00 N ATOM 425 CA GLY A 29 3.071 2.616 -11.356 1.00 0.00 C ATOM 426 C GLY A 29 3.751 2.758 -10.001 1.00 0.00 C ATOM 427 O GLY A 29 3.205 2.303 -9.013 1.00 0.00 O ATOM 0 H GLY A 29 1.442 1.895 -10.190 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.665 1.976 -12.009 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.998 3.588 -11.843 1.00 0.00 H new ATOM 431 N GLY A 30 4.907 3.373 -9.959 1.00 0.00 N ATOM 432 CA GLY A 30 5.622 3.536 -8.667 1.00 0.00 C ATOM 433 C GLY A 30 6.701 4.605 -8.757 1.00 0.00 C ATOM 434 O GLY A 30 6.752 5.372 -9.696 1.00 0.00 O ATOM 0 H GLY A 30 5.383 3.769 -10.770 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.909 3.802 -7.887 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.072 2.587 -8.377 1.00 0.00 H new ATOM 438 N HIS A 31 7.549 4.620 -7.767 1.00 0.00 N ATOM 439 CA HIS A 31 8.659 5.630 -7.716 1.00 0.00 C ATOM 440 C HIS A 31 9.671 5.184 -6.654 1.00 0.00 C ATOM 441 O HIS A 31 9.470 4.203 -5.965 1.00 0.00 O ATOM 442 CB HIS A 31 8.144 6.994 -7.212 1.00 0.00 C ATOM 443 CG HIS A 31 7.235 6.698 -5.966 1.00 0.00 C ATOM 444 ND1 HIS A 31 6.014 6.231 -6.007 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.510 6.829 -4.584 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.524 6.062 -4.813 1.00 0.00 C ATOM 447 NE2 HIS A 31 6.434 6.428 -3.963 1.00 0.00 N ATOM 0 H HIS A 31 7.525 3.972 -6.980 1.00 0.00 H new ATOM 0 HA HIS A 31 9.079 5.711 -8.719 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.975 7.645 -6.940 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.579 7.507 -7.991 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.508 6.025 -6.868 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.424 7.188 -4.134 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.540 5.686 -4.573 1.00 0.00 H new ATOM 456 N CYS A 32 10.720 5.952 -6.521 1.00 0.00 N ATOM 457 CA CYS A 32 11.751 5.613 -5.495 1.00 0.00 C ATOM 458 C CYS A 32 11.211 6.131 -4.151 1.00 0.00 C ATOM 459 O CYS A 32 10.418 7.047 -4.137 1.00 0.00 O ATOM 460 CB CYS A 32 13.047 6.317 -5.809 1.00 0.00 C ATOM 461 SG CYS A 32 14.408 6.058 -4.651 1.00 0.00 S ATOM 0 H CYS A 32 10.907 6.790 -7.071 1.00 0.00 H new ATOM 0 HA CYS A 32 11.940 4.540 -5.473 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.376 6.000 -6.798 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.848 7.387 -5.867 1.00 0.00 H new ATOM 504 N ALA A 36 17.772 9.098 0.677 1.00 0.00 N ATOM 505 CA ALA A 36 18.888 8.337 0.036 1.00 0.00 C ATOM 506 C ALA A 36 18.409 7.205 -0.906 1.00 0.00 C ATOM 507 O ALA A 36 19.134 6.256 -1.113 1.00 0.00 O ATOM 508 CB ALA A 36 19.752 7.766 1.136 1.00 0.00 C ATOM 0 HA ALA A 36 19.445 9.028 -0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.576 7.204 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.150 8.578 1.745 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.154 7.103 1.761 1.00 0.00 H new ATOM 514 N ASN A 37 17.224 7.324 -1.462 1.00 0.00 N ATOM 515 CA ASN A 37 16.710 6.261 -2.397 1.00 0.00 C ATOM 516 C ASN A 37 16.917 4.846 -1.798 1.00 0.00 C ATOM 517 O ASN A 37 17.944 4.231 -1.999 1.00 0.00 O ATOM 518 CB ASN A 37 17.497 6.450 -3.734 1.00 0.00 C ATOM 519 CG ASN A 37 17.632 7.940 -4.118 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.665 8.670 -4.200 1.00 0.00 O ATOM 521 ND2 ASN A 37 18.810 8.447 -4.362 1.00 0.00 N ATOM 0 H ASN A 37 16.590 8.108 -1.311 1.00 0.00 H new ATOM 0 HA ASN A 37 15.637 6.355 -2.563 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.489 6.009 -3.637 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.987 5.914 -4.534 1.00 0.00 H new ATOM 0 HD21 ASN A 37 18.899 9.431 -4.613 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.641 7.859 -4.301 1.00 0.00 H new ATOM 528 N VAL A 38 15.959 4.336 -1.071 1.00 0.00 N ATOM 529 CA VAL A 38 16.124 2.971 -0.469 1.00 0.00 C ATOM 530 C VAL A 38 15.211 1.906 -1.089 1.00 0.00 C ATOM 531 O VAL A 38 15.645 0.804 -1.374 1.00 0.00 O ATOM 532 CB VAL A 38 15.860 3.106 1.056 1.00 0.00 C ATOM 533 CG1 VAL A 38 14.461 3.578 1.374 1.00 0.00 C ATOM 534 CG2 VAL A 38 16.122 1.798 1.762 1.00 0.00 C ATOM 0 H VAL A 38 15.073 4.798 -0.866 1.00 0.00 H new ATOM 0 HA VAL A 38 17.136 2.622 -0.673 1.00 0.00 H new ATOM 0 HB VAL A 38 16.552 3.867 1.416 1.00 0.00 H new ATOM 0 HG11 VAL A 38 14.339 3.652 2.455 1.00 0.00 H new ATOM 0 HG12 VAL A 38 14.295 4.556 0.922 1.00 0.00 H new ATOM 0 HG13 VAL A 38 13.738 2.867 0.975 1.00 0.00 H new ATOM 0 HG21 VAL A 38 15.931 1.916 2.829 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.464 1.028 1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 38 17.161 1.504 1.610 1.00 0.00 H new ATOM 544 N ASN A 39 13.965 2.248 -1.279 1.00 0.00 N ATOM 545 CA ASN A 39 12.989 1.286 -1.867 1.00 0.00 C ATOM 546 C ASN A 39 12.099 1.899 -2.945 1.00 0.00 C ATOM 547 O ASN A 39 11.665 3.022 -2.775 1.00 0.00 O ATOM 548 CB ASN A 39 12.084 0.783 -0.784 1.00 0.00 C ATOM 549 CG ASN A 39 12.834 0.142 0.372 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.668 -0.717 0.202 1.00 0.00 O ATOM 551 ND2 ASN A 39 12.569 0.521 1.588 1.00 0.00 N ATOM 0 H ASN A 39 13.578 3.163 -1.049 1.00 0.00 H new ATOM 0 HA ASN A 39 13.582 0.494 -2.325 1.00 0.00 H new ATOM 0 HB2 ASN A 39 11.485 1.611 -0.406 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.391 0.056 -1.207 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.061 0.095 2.374 1.00 0.00 H new ATOM 0 HD22 ASN A 39 11.869 1.244 1.756 1.00 0.00 H new ATOM 558 N CYS A 40 11.806 1.170 -3.991 1.00 0.00 N ATOM 559 CA CYS A 40 10.939 1.732 -5.069 1.00 0.00 C ATOM 560 C CYS A 40 9.518 1.255 -4.732 1.00 0.00 C ATOM 561 O CYS A 40 9.214 0.077 -4.797 1.00 0.00 O ATOM 562 CB CYS A 40 11.413 1.202 -6.458 1.00 0.00 C ATOM 563 SG CYS A 40 11.631 2.535 -7.660 1.00 0.00 S ATOM 0 H CYS A 40 12.128 0.214 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 40 10.982 2.820 -5.123 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.354 0.666 -6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.685 0.486 -6.840 1.00 0.00 H new ATOM 568 N TRP A 41 8.673 2.187 -4.384 1.00 0.00 N ATOM 569 CA TRP A 41 7.269 1.819 -4.021 1.00 0.00 C ATOM 570 C TRP A 41 6.291 2.100 -5.153 1.00 0.00 C ATOM 571 O TRP A 41 6.442 3.046 -5.894 1.00 0.00 O ATOM 572 CB TRP A 41 6.771 2.619 -2.843 1.00 0.00 C ATOM 573 CG TRP A 41 7.714 2.446 -1.674 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.858 3.146 -1.486 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.536 1.575 -0.670 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.307 2.645 -0.357 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.589 1.691 0.222 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.514 0.655 -0.447 1.00 0.00 C ATOM 579 CZ2 TRP A 41 8.620 0.876 1.352 1.00 0.00 C ATOM 580 CZ3 TRP A 41 6.545 -0.159 0.680 1.00 0.00 C ATOM 581 CH2 TRP A 41 7.600 -0.048 1.582 1.00 0.00 C ATOM 0 H TRP A 41 8.889 3.183 -4.335 1.00 0.00 H new ATOM 0 HA TRP A 41 7.307 0.754 -3.793 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.699 3.673 -3.111 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.769 2.291 -2.566 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.290 3.918 -2.105 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.177 2.978 0.059 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.698 0.574 -1.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.437 0.960 2.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.755 -0.874 0.855 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.629 -0.677 2.459 1.00 0.00 H new ATOM 592 N CYS A 42 5.292 1.283 -5.257 1.00 0.00 N ATOM 593 CA CYS A 42 4.233 1.396 -6.290 1.00 0.00 C ATOM 594 C CYS A 42 2.964 1.944 -5.628 1.00 0.00 C ATOM 595 O CYS A 42 2.802 1.908 -4.420 1.00 0.00 O ATOM 596 CB CYS A 42 3.925 0.012 -6.883 1.00 0.00 C ATOM 597 SG CYS A 42 4.993 -0.712 -8.153 1.00 0.00 S ATOM 0 H CYS A 42 5.159 0.491 -4.628 1.00 0.00 H new ATOM 0 HA CYS A 42 4.570 2.060 -7.086 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.893 -0.692 -6.052 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.919 0.059 -7.300 1.00 0.00 H new ATOM 602 N GLU A 43 2.072 2.422 -6.443 1.00 0.00 N ATOM 603 CA GLU A 43 0.791 2.996 -5.956 1.00 0.00 C ATOM 604 C GLU A 43 -0.364 1.994 -6.125 1.00 0.00 C ATOM 605 O GLU A 43 -1.486 2.403 -6.359 1.00 0.00 O ATOM 606 CB GLU A 43 0.529 4.242 -6.795 1.00 0.00 C ATOM 607 CG GLU A 43 1.822 4.979 -7.258 1.00 0.00 C ATOM 608 CD GLU A 43 2.597 5.639 -6.147 1.00 0.00 C ATOM 609 OE1 GLU A 43 2.293 5.465 -4.979 1.00 0.00 O ATOM 610 OE2 GLU A 43 3.514 6.313 -6.584 1.00 0.00 O ATOM 0 H GLU A 43 2.181 2.439 -7.457 1.00 0.00 H new ATOM 0 HA GLU A 43 0.856 3.233 -4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.051 3.960 -7.674 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.084 4.934 -6.217 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.472 4.264 -7.762 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.550 5.736 -7.994 1.00 0.00 H new ATOM 617 N THR A 44 -0.089 0.725 -6.002 1.00 0.00 N ATOM 618 CA THR A 44 -1.180 -0.279 -6.168 1.00 0.00 C ATOM 619 C THR A 44 -1.475 -1.023 -4.857 1.00 0.00 C ATOM 620 O THR A 44 -2.379 -1.852 -4.903 1.00 0.00 O ATOM 621 CB THR A 44 -0.741 -1.249 -7.273 1.00 0.00 C ATOM 622 OG1 THR A 44 -1.950 -1.890 -7.634 1.00 0.00 O ATOM 623 CG2 THR A 44 0.104 -2.382 -6.744 1.00 0.00 C ATOM 624 OXT THR A 44 -0.781 -0.715 -3.899 1.00 0.00 O ATOM 0 H THR A 44 0.833 0.341 -5.796 1.00 0.00 H new ATOM 0 HA THR A 44 -2.109 0.220 -6.443 1.00 0.00 H new ATOM 0 HB THR A 44 -0.192 -0.709 -8.044 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.488 -2.051 -6.831 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.388 -3.039 -7.566 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.002 -1.978 -6.276 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.466 -2.948 -6.008 1.00 0.00 H new