USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 347 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: B 9 SER OG : rot 71:sc= 0.545 USER MOD Set 1.2: B 10 HIS : no HD1:sc= 0.473 K(o=1,f=-0.19) USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 15 GLN : amide:sc= 0.748 K(o=0.75,f=-5.1!) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.217 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0121 X(o=-0.012,f=-0.13) USER MOD Single : A 9 SER OG : rot 180:sc= 0.004 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0377 X(o=0.038,f=0) USER MOD Single : A 19 TYR OH : rot 150:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.446 X(o=0.45,f=-0.0097) USER MOD Single : B 1 PHE N :NH3+ -105:sc= 0.171 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.952 X(o=-0.95,f=-1.4) USER MOD Single : B 4 GLN : amide:sc= 0.17 X(o=0.17,f=-0.17) USER MOD Single : B 5 HIS : no HD1:sc= -0.151 X(o=-0.15,f=-0.21) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 150:sc= -0.0563 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.287 27.334 -12.720 1.00 0.00 N ATOM 2 CA GLY A 1 -20.252 27.006 -11.654 1.00 0.00 C ATOM 3 C GLY A 1 -21.162 25.884 -12.104 1.00 0.00 C ATOM 4 O GLY A 1 -21.198 25.646 -13.304 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.328 27.078 -12.411 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.527 26.802 -13.581 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.325 28.354 -12.921 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.720 26.713 -10.749 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.844 27.887 -11.405 1.00 0.00 H new ATOM 10 N ILE A 2 -21.864 25.202 -11.190 1.00 0.00 N ATOM 11 CA ILE A 2 -22.738 24.059 -11.540 1.00 0.00 C ATOM 12 C ILE A 2 -23.984 24.495 -12.332 1.00 0.00 C ATOM 13 O ILE A 2 -24.264 23.933 -13.387 1.00 0.00 O ATOM 14 CB ILE A 2 -23.078 23.218 -10.279 1.00 0.00 C ATOM 15 CG1 ILE A 2 -23.882 21.938 -10.606 1.00 0.00 C ATOM 16 CG2 ILE A 2 -23.851 24.009 -9.206 1.00 0.00 C ATOM 17 CD1 ILE A 2 -23.054 20.876 -11.338 1.00 0.00 C ATOM 0 H ILE A 2 -21.848 25.419 -10.193 1.00 0.00 H new ATOM 0 HA ILE A 2 -22.183 23.408 -12.216 1.00 0.00 H new ATOM 0 HB ILE A 2 -22.101 22.942 -9.881 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -24.269 21.513 -9.680 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -24.743 22.204 -11.219 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -24.056 23.361 -8.353 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -23.253 24.860 -8.880 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -24.792 24.366 -9.625 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -23.676 20.004 -11.538 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -22.689 21.285 -12.280 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -22.207 20.583 -10.717 1.00 0.00 H new ATOM 29 N VAL A 3 -24.683 25.533 -11.858 1.00 0.00 N ATOM 30 CA VAL A 3 -25.824 26.204 -12.508 1.00 0.00 C ATOM 31 C VAL A 3 -26.823 25.239 -13.168 1.00 0.00 C ATOM 32 O VAL A 3 -27.595 24.603 -12.454 1.00 0.00 O ATOM 33 CB VAL A 3 -25.382 27.453 -13.307 1.00 0.00 C ATOM 34 CG1 VAL A 3 -24.453 27.216 -14.508 1.00 0.00 C ATOM 35 CG2 VAL A 3 -26.578 28.298 -13.759 1.00 0.00 C ATOM 0 H VAL A 3 -24.457 25.955 -10.957 1.00 0.00 H new ATOM 0 HA VAL A 3 -26.457 26.629 -11.729 1.00 0.00 H new ATOM 0 HB VAL A 3 -24.778 27.989 -12.575 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -24.219 28.170 -14.980 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -23.532 26.744 -14.168 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -24.949 26.566 -15.229 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -26.222 29.164 -14.316 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -27.227 27.698 -14.397 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -27.137 28.633 -12.886 1.00 0.00 H new ATOM 45 N GLU A 4 -26.829 25.108 -14.495 1.00 0.00 N ATOM 46 CA GLU A 4 -27.830 24.331 -15.225 1.00 0.00 C ATOM 47 C GLU A 4 -27.583 22.812 -15.186 1.00 0.00 C ATOM 48 O GLU A 4 -28.515 22.046 -15.418 1.00 0.00 O ATOM 49 CB GLU A 4 -27.911 24.895 -16.659 1.00 0.00 C ATOM 50 CG GLU A 4 -29.029 24.324 -17.549 1.00 0.00 C ATOM 51 CD GLU A 4 -30.444 24.615 -17.046 1.00 0.00 C ATOM 52 OE1 GLU A 4 -30.729 25.207 -16.011 1.00 0.00 O ATOM 53 OE2 GLU A 4 -31.422 24.183 -17.862 1.00 0.00 O ATOM 0 H GLU A 4 -26.132 25.543 -15.099 1.00 0.00 H new ATOM 0 HA GLU A 4 -28.796 24.441 -14.732 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -28.041 25.975 -16.596 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -26.955 24.717 -17.152 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -28.922 24.733 -18.554 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -28.899 23.245 -17.628 1.00 0.00 H new ATOM 61 N GLN A 5 -26.374 22.345 -14.846 1.00 0.00 N ATOM 62 CA GLN A 5 -25.967 20.937 -15.014 1.00 0.00 C ATOM 63 C GLN A 5 -26.556 19.940 -13.987 1.00 0.00 C ATOM 64 O GLN A 5 -26.132 18.790 -13.941 1.00 0.00 O ATOM 65 CB GLN A 5 -24.433 20.819 -15.118 1.00 0.00 C ATOM 66 CG GLN A 5 -23.750 21.800 -16.090 1.00 0.00 C ATOM 67 CD GLN A 5 -24.487 21.982 -17.412 1.00 0.00 C ATOM 68 OE1 GLN A 5 -25.033 23.035 -17.692 1.00 0.00 O ATOM 69 NE2 GLN A 5 -24.559 20.980 -18.260 1.00 0.00 N ATOM 0 H GLN A 5 -25.645 22.934 -14.444 1.00 0.00 H new ATOM 0 HA GLN A 5 -26.417 20.626 -15.957 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -24.008 20.966 -14.125 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -24.185 19.802 -15.424 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.655 22.770 -15.603 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -22.740 21.447 -16.295 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -24.107 20.092 -18.040 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -25.067 21.090 -19.138 1.00 0.00 H new ATOM 78 N CYS A 6 -27.548 20.358 -13.195 1.00 0.00 N ATOM 79 CA CYS A 6 -28.440 19.470 -12.434 1.00 0.00 C ATOM 80 C CYS A 6 -29.935 19.685 -12.757 1.00 0.00 C ATOM 81 O CYS A 6 -30.774 18.903 -12.317 1.00 0.00 O ATOM 82 CB CYS A 6 -28.163 19.641 -10.937 1.00 0.00 C ATOM 83 SG CYS A 6 -26.606 18.918 -10.347 1.00 0.00 S ATOM 0 H CYS A 6 -27.760 21.347 -13.060 1.00 0.00 H new ATOM 0 HA CYS A 6 -28.223 18.445 -12.735 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -28.161 20.706 -10.704 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -28.986 19.194 -10.379 1.00 0.00 H new ATOM 88 N CYS A 7 -30.280 20.705 -13.553 1.00 0.00 N ATOM 89 CA CYS A 7 -31.636 20.954 -14.050 1.00 0.00 C ATOM 90 C CYS A 7 -31.903 20.142 -15.334 1.00 0.00 C ATOM 91 O CYS A 7 -32.220 20.678 -16.395 1.00 0.00 O ATOM 92 CB CYS A 7 -31.824 22.468 -14.213 1.00 0.00 C ATOM 93 SG CYS A 7 -33.515 23.021 -14.567 1.00 0.00 S ATOM 0 H CYS A 7 -29.605 21.397 -13.877 1.00 0.00 H new ATOM 0 HA CYS A 7 -32.385 20.609 -13.337 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -31.486 22.957 -13.300 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -31.174 22.811 -15.018 1.00 0.00 H new ATOM 98 N ALA A 8 -31.651 18.837 -15.241 1.00 0.00 N ATOM 99 CA ALA A 8 -31.570 17.890 -16.347 1.00 0.00 C ATOM 100 C ALA A 8 -31.756 16.457 -15.806 1.00 0.00 C ATOM 101 O ALA A 8 -32.194 16.266 -14.669 1.00 0.00 O ATOM 102 CB ALA A 8 -30.193 18.084 -17.013 1.00 0.00 C ATOM 0 H ALA A 8 -31.489 18.389 -14.339 1.00 0.00 H new ATOM 0 HA ALA A 8 -32.353 18.058 -17.086 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -30.092 17.391 -17.849 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -30.106 19.108 -17.378 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -29.406 17.890 -16.284 1.00 0.00 H new ATOM 108 N SER A 9 -31.377 15.446 -16.595 1.00 0.00 N ATOM 109 CA SER A 9 -31.193 14.072 -16.112 1.00 0.00 C ATOM 110 C SER A 9 -30.279 14.038 -14.876 1.00 0.00 C ATOM 111 O SER A 9 -29.308 14.789 -14.799 1.00 0.00 O ATOM 112 CB SER A 9 -30.588 13.203 -17.219 1.00 0.00 C ATOM 113 OG SER A 9 -31.322 13.348 -18.424 1.00 0.00 O ATOM 0 H SER A 9 -31.188 15.558 -17.591 1.00 0.00 H new ATOM 0 HA SER A 9 -32.171 13.680 -15.832 1.00 0.00 H new ATOM 0 HB2 SER A 9 -29.548 13.486 -17.384 1.00 0.00 H new ATOM 0 HB3 SER A 9 -30.589 12.158 -16.910 1.00 0.00 H new ATOM 0 HG SER A 9 -30.921 12.788 -19.121 1.00 0.00 H new ATOM 119 N VAL A 10 -30.609 13.181 -13.905 1.00 0.00 N ATOM 120 CA VAL A 10 -30.110 13.285 -12.521 1.00 0.00 C ATOM 121 C VAL A 10 -28.579 13.312 -12.407 1.00 0.00 C ATOM 122 O VAL A 10 -27.897 12.318 -12.653 1.00 0.00 O ATOM 123 CB VAL A 10 -30.736 12.208 -11.604 1.00 0.00 C ATOM 124 CG1 VAL A 10 -32.264 12.246 -11.703 1.00 0.00 C ATOM 125 CG2 VAL A 10 -30.325 10.750 -11.859 1.00 0.00 C ATOM 0 H VAL A 10 -31.234 12.389 -14.053 1.00 0.00 H new ATOM 0 HA VAL A 10 -30.441 14.261 -12.167 1.00 0.00 H new ATOM 0 HB VAL A 10 -30.348 12.480 -10.622 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -32.690 11.482 -11.052 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -32.624 13.228 -11.395 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -32.567 12.055 -12.733 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -30.834 10.099 -11.149 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -30.602 10.466 -12.874 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -29.247 10.649 -11.735 1.00 0.00 H new ATOM 135 N CYS A 11 -28.035 14.452 -11.975 1.00 0.00 N ATOM 136 CA CYS A 11 -26.620 14.573 -11.634 1.00 0.00 C ATOM 137 C CYS A 11 -26.299 13.702 -10.396 1.00 0.00 C ATOM 138 O CYS A 11 -27.116 13.545 -9.484 1.00 0.00 O ATOM 139 CB CYS A 11 -26.253 16.061 -11.501 1.00 0.00 C ATOM 140 SG CYS A 11 -27.057 16.938 -10.138 1.00 0.00 S ATOM 0 H CYS A 11 -28.564 15.315 -11.853 1.00 0.00 H new ATOM 0 HA CYS A 11 -25.984 14.182 -12.428 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -25.173 16.142 -11.376 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -26.505 16.565 -12.434 1.00 0.00 H new ATOM 145 N SER A 12 -25.131 13.060 -10.391 1.00 0.00 N ATOM 146 CA SER A 12 -24.768 11.997 -9.444 1.00 0.00 C ATOM 147 C SER A 12 -24.568 12.499 -8.006 1.00 0.00 C ATOM 148 O SER A 12 -24.337 13.684 -7.773 1.00 0.00 O ATOM 149 CB SER A 12 -23.483 11.309 -9.916 1.00 0.00 C ATOM 150 OG SER A 12 -23.517 11.000 -11.298 1.00 0.00 O ATOM 0 H SER A 12 -24.390 13.267 -11.061 1.00 0.00 H new ATOM 0 HA SER A 12 -25.605 11.299 -9.425 1.00 0.00 H new ATOM 0 HB2 SER A 12 -22.630 11.956 -9.711 1.00 0.00 H new ATOM 0 HB3 SER A 12 -23.332 10.393 -9.344 1.00 0.00 H new ATOM 0 HG SER A 12 -22.678 10.564 -11.557 1.00 0.00 H new ATOM 156 N LEU A 13 -24.576 11.593 -7.019 1.00 0.00 N ATOM 157 CA LEU A 13 -24.436 11.933 -5.589 1.00 0.00 C ATOM 158 C LEU A 13 -23.249 12.857 -5.261 1.00 0.00 C ATOM 159 O LEU A 13 -23.452 13.860 -4.586 1.00 0.00 O ATOM 160 CB LEU A 13 -24.455 10.680 -4.676 1.00 0.00 C ATOM 161 CG LEU A 13 -24.018 9.318 -5.256 1.00 0.00 C ATOM 162 CD1 LEU A 13 -22.563 9.301 -5.721 1.00 0.00 C ATOM 163 CD2 LEU A 13 -24.184 8.238 -4.186 1.00 0.00 C ATOM 0 H LEU A 13 -24.681 10.593 -7.188 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.326 12.521 -5.366 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -23.818 10.890 -3.817 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -25.471 10.565 -4.298 1.00 0.00 H new ATOM 0 HG LEU A 13 -24.650 9.132 -6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -22.319 8.315 -6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -22.421 10.051 -6.499 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -21.909 9.525 -4.878 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -23.876 7.274 -4.591 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -23.565 8.483 -3.323 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.229 8.186 -3.880 1.00 0.00 H new ATOM 175 N TYR A 14 -22.051 12.591 -5.785 1.00 0.00 N ATOM 176 CA TYR A 14 -20.877 13.460 -5.604 1.00 0.00 C ATOM 177 C TYR A 14 -20.951 14.807 -6.353 1.00 0.00 C ATOM 178 O TYR A 14 -20.214 15.721 -6.005 1.00 0.00 O ATOM 179 CB TYR A 14 -19.590 12.683 -5.948 1.00 0.00 C ATOM 180 CG TYR A 14 -19.710 11.605 -7.016 1.00 0.00 C ATOM 181 CD1 TYR A 14 -19.458 10.259 -6.681 1.00 0.00 C ATOM 182 CD2 TYR A 14 -20.082 11.940 -8.333 1.00 0.00 C ATOM 183 CE1 TYR A 14 -19.587 9.248 -7.653 1.00 0.00 C ATOM 184 CE2 TYR A 14 -20.213 10.931 -9.307 1.00 0.00 C ATOM 185 CZ TYR A 14 -19.968 9.585 -8.969 1.00 0.00 C ATOM 186 OH TYR A 14 -20.096 8.622 -9.916 1.00 0.00 O ATOM 0 H TYR A 14 -21.863 11.763 -6.351 1.00 0.00 H new ATOM 0 HA TYR A 14 -20.863 13.740 -4.551 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -18.835 13.400 -6.271 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -19.218 12.218 -5.035 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -19.165 10.002 -5.674 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -20.267 12.971 -8.596 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -19.395 8.218 -7.392 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -20.502 11.189 -10.315 1.00 0.00 H new ATOM 0 HH TYR A 14 -20.366 9.031 -10.764 1.00 0.00 H new ATOM 196 N GLN A 15 -21.837 14.974 -7.345 1.00 0.00 N ATOM 197 CA GLN A 15 -22.090 16.269 -8.001 1.00 0.00 C ATOM 198 C GLN A 15 -23.119 17.100 -7.218 1.00 0.00 C ATOM 199 O GLN A 15 -22.903 18.289 -7.001 1.00 0.00 O ATOM 200 CB GLN A 15 -22.556 16.056 -9.453 1.00 0.00 C ATOM 201 CG GLN A 15 -21.464 15.457 -10.365 1.00 0.00 C ATOM 202 CD GLN A 15 -22.009 14.454 -11.381 1.00 0.00 C ATOM 203 OE1 GLN A 15 -23.153 14.491 -11.799 1.00 0.00 O ATOM 204 NE2 GLN A 15 -21.227 13.487 -11.801 1.00 0.00 N ATOM 0 H GLN A 15 -22.402 14.212 -7.718 1.00 0.00 H new ATOM 0 HA GLN A 15 -21.153 16.827 -8.015 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -23.423 15.396 -9.455 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -22.881 17.011 -9.866 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -20.961 16.265 -10.896 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -20.713 14.966 -9.746 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -20.264 13.429 -11.469 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -21.582 12.793 -12.459 1.00 0.00 H new ATOM 213 N LEU A 16 -24.198 16.472 -6.732 1.00 0.00 N ATOM 214 CA LEU A 16 -25.172 17.110 -5.835 1.00 0.00 C ATOM 215 C LEU A 16 -24.534 17.517 -4.500 1.00 0.00 C ATOM 216 O LEU A 16 -24.710 18.636 -4.029 1.00 0.00 O ATOM 217 CB LEU A 16 -26.346 16.141 -5.578 1.00 0.00 C ATOM 218 CG LEU A 16 -27.321 16.001 -6.759 1.00 0.00 C ATOM 219 CD1 LEU A 16 -28.315 14.868 -6.498 1.00 0.00 C ATOM 220 CD2 LEU A 16 -28.117 17.292 -6.968 1.00 0.00 C ATOM 0 H LEU A 16 -24.421 15.501 -6.951 1.00 0.00 H new ATOM 0 HA LEU A 16 -25.534 18.017 -6.320 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -25.944 15.157 -5.336 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -26.900 16.483 -4.704 1.00 0.00 H new ATOM 0 HG LEU A 16 -26.727 15.787 -7.648 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -28.998 14.782 -7.343 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -27.773 13.931 -6.372 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -28.883 15.083 -5.593 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -28.799 17.167 -7.809 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -28.689 17.517 -6.068 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -27.431 18.113 -7.177 1.00 0.00 H new ATOM 232 N GLU A 17 -23.773 16.607 -3.893 1.00 0.00 N ATOM 233 CA GLU A 17 -23.168 16.782 -2.569 1.00 0.00 C ATOM 234 C GLU A 17 -21.753 17.388 -2.635 1.00 0.00 C ATOM 235 O GLU A 17 -21.073 17.462 -1.614 1.00 0.00 O ATOM 236 CB GLU A 17 -23.238 15.460 -1.780 1.00 0.00 C ATOM 237 CG GLU A 17 -24.688 14.940 -1.668 1.00 0.00 C ATOM 238 CD GLU A 17 -24.789 13.565 -1.022 1.00 0.00 C ATOM 239 OE1 GLU A 17 -25.252 12.569 -1.564 1.00 0.00 O ATOM 240 OE2 GLU A 17 -24.333 13.495 0.242 1.00 0.00 O ATOM 0 H GLU A 17 -23.554 15.705 -4.317 1.00 0.00 H new ATOM 0 HA GLU A 17 -23.751 17.521 -2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -22.619 14.709 -2.271 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -22.826 15.609 -0.782 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -25.277 15.650 -1.088 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -25.129 14.899 -2.664 1.00 0.00 H new ATOM 248 N ASN A 18 -21.334 17.892 -3.807 1.00 0.00 N ATOM 249 CA ASN A 18 -20.025 18.516 -4.061 1.00 0.00 C ATOM 250 C ASN A 18 -19.661 19.619 -3.044 1.00 0.00 C ATOM 251 O ASN A 18 -18.489 19.861 -2.779 1.00 0.00 O ATOM 252 CB ASN A 18 -20.080 19.086 -5.496 1.00 0.00 C ATOM 253 CG ASN A 18 -18.788 19.740 -5.956 1.00 0.00 C ATOM 254 OD1 ASN A 18 -17.985 19.170 -6.670 1.00 0.00 O ATOM 255 ND2 ASN A 18 -18.542 20.981 -5.604 1.00 0.00 N ATOM 0 H ASN A 18 -21.923 17.875 -4.639 1.00 0.00 H new ATOM 0 HA ASN A 18 -19.242 17.766 -3.950 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -20.332 18.280 -6.186 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -20.885 19.818 -5.554 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -17.693 21.445 -5.929 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -19.199 21.481 -5.006 1.00 0.00 H new ATOM 262 N TYR A 19 -20.663 20.302 -2.486 1.00 0.00 N ATOM 263 CA TYR A 19 -20.501 21.421 -1.548 1.00 0.00 C ATOM 264 C TYR A 19 -20.710 21.030 -0.070 1.00 0.00 C ATOM 265 O TYR A 19 -20.777 21.913 0.782 1.00 0.00 O ATOM 266 CB TYR A 19 -21.419 22.568 -2.007 1.00 0.00 C ATOM 267 CG TYR A 19 -21.242 22.914 -3.478 1.00 0.00 C ATOM 268 CD1 TYR A 19 -20.117 23.655 -3.891 1.00 0.00 C ATOM 269 CD2 TYR A 19 -22.148 22.420 -4.439 1.00 0.00 C ATOM 270 CE1 TYR A 19 -19.889 23.895 -5.260 1.00 0.00 C ATOM 271 CE2 TYR A 19 -21.922 22.654 -5.810 1.00 0.00 C ATOM 272 CZ TYR A 19 -20.791 23.388 -6.222 1.00 0.00 C ATOM 273 OH TYR A 19 -20.533 23.556 -7.547 1.00 0.00 O ATOM 0 H TYR A 19 -21.641 20.087 -2.679 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.463 21.754 -1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -22.457 22.290 -1.826 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -21.216 23.453 -1.404 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -19.427 24.040 -3.155 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -23.017 21.861 -4.124 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -19.027 24.465 -5.574 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -22.615 22.271 -6.545 1.00 0.00 H new ATOM 0 HH TYR A 19 -20.915 22.808 -8.052 1.00 0.00 H new ATOM 283 N CYS A 20 -20.838 19.727 0.223 1.00 0.00 N ATOM 284 CA CYS A 20 -21.363 19.190 1.487 1.00 0.00 C ATOM 285 C CYS A 20 -20.702 17.886 1.984 1.00 0.00 C ATOM 286 O CYS A 20 -21.089 17.392 3.044 1.00 0.00 O ATOM 287 CB CYS A 20 -22.864 18.940 1.288 1.00 0.00 C ATOM 288 SG CYS A 20 -23.840 20.443 1.081 1.00 0.00 S ATOM 0 H CYS A 20 -20.570 18.995 -0.435 1.00 0.00 H new ATOM 0 HA CYS A 20 -21.141 19.930 2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -23.003 18.306 0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -23.246 18.387 2.146 1.00 0.00 H new ATOM 293 N ASN A 21 -19.766 17.301 1.228 1.00 0.00 N ATOM 294 CA ASN A 21 -19.149 16.000 1.532 1.00 0.00 C ATOM 295 C ASN A 21 -18.176 16.043 2.723 1.00 0.00 C ATOM 296 O ASN A 21 -18.143 15.038 3.464 1.00 0.00 O ATOM 297 CB ASN A 21 -18.520 15.429 0.237 1.00 0.00 C ATOM 298 CG ASN A 21 -18.362 13.914 0.211 1.00 0.00 C ATOM 299 OD1 ASN A 21 -18.385 13.289 -0.837 1.00 0.00 O ATOM 300 ND2 ASN A 21 -18.244 13.259 1.340 1.00 0.00 N ATOM 301 OXT ASN A 21 -17.534 17.084 2.966 1.00 0.00 O ATOM 0 H ASN A 21 -19.408 17.724 0.372 1.00 0.00 H new ATOM 0 HA ASN A 21 -19.928 15.317 1.870 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -19.136 15.730 -0.611 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -17.539 15.884 0.096 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -18.173 12.241 1.334 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -18.223 13.767 2.224 1.00 0.00 H new ATOM 309 N PHE B 1 -30.903 3.645 -3.414 1.00 0.00 N ATOM 310 CA PHE B 1 -31.230 5.090 -3.381 1.00 0.00 C ATOM 311 C PHE B 1 -30.983 5.683 -4.767 1.00 0.00 C ATOM 312 O PHE B 1 -30.273 5.041 -5.533 1.00 0.00 O ATOM 313 CB PHE B 1 -30.411 5.804 -2.295 1.00 0.00 C ATOM 314 CG PHE B 1 -30.801 7.255 -2.107 1.00 0.00 C ATOM 315 CD1 PHE B 1 -30.031 8.282 -2.688 1.00 0.00 C ATOM 316 CD2 PHE B 1 -31.967 7.577 -1.386 1.00 0.00 C ATOM 317 CE1 PHE B 1 -30.439 9.621 -2.564 1.00 0.00 C ATOM 318 CE2 PHE B 1 -32.370 8.917 -1.260 1.00 0.00 C ATOM 319 CZ PHE B 1 -31.609 9.939 -1.854 1.00 0.00 C ATOM 0 H1 PHE B 1 -31.783 3.090 -3.420 1.00 0.00 H new ATOM 0 H2 PHE B 1 -30.354 3.433 -4.271 1.00 0.00 H new ATOM 0 H3 PHE B 1 -30.343 3.397 -2.574 1.00 0.00 H new ATOM 0 HA PHE B 1 -32.280 5.230 -3.126 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -30.536 5.276 -1.350 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -29.353 5.750 -2.553 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -29.128 8.040 -3.228 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -32.552 6.793 -0.929 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -29.852 10.407 -3.015 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -33.265 9.162 -0.707 1.00 0.00 H new ATOM 0 HZ PHE B 1 -31.924 10.968 -1.765 1.00 0.00 H new ATOM 331 N VAL B 2 -31.552 6.846 -5.107 1.00 0.00 N ATOM 332 CA VAL B 2 -31.394 7.487 -6.431 1.00 0.00 C ATOM 333 C VAL B 2 -31.260 9.008 -6.318 1.00 0.00 C ATOM 334 O VAL B 2 -31.876 9.640 -5.456 1.00 0.00 O ATOM 335 CB VAL B 2 -32.532 7.128 -7.415 1.00 0.00 C ATOM 336 CG1 VAL B 2 -32.542 5.635 -7.761 1.00 0.00 C ATOM 337 CG2 VAL B 2 -33.926 7.516 -6.908 1.00 0.00 C ATOM 0 H VAL B 2 -32.142 7.379 -4.468 1.00 0.00 H new ATOM 0 HA VAL B 2 -30.467 7.084 -6.839 1.00 0.00 H new ATOM 0 HB VAL B 2 -32.316 7.716 -8.307 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -33.357 5.428 -8.454 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -31.594 5.362 -8.224 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -32.683 5.052 -6.851 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -34.674 7.234 -7.649 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -34.130 6.997 -5.971 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -33.966 8.593 -6.743 1.00 0.00 H new ATOM 347 N ASN B 3 -30.444 9.589 -7.198 1.00 0.00 N ATOM 348 CA ASN B 3 -30.298 11.038 -7.341 1.00 0.00 C ATOM 349 C ASN B 3 -31.503 11.676 -8.058 1.00 0.00 C ATOM 350 O ASN B 3 -32.446 10.979 -8.426 1.00 0.00 O ATOM 351 CB ASN B 3 -28.938 11.329 -7.998 1.00 0.00 C ATOM 352 CG ASN B 3 -27.783 10.835 -7.146 1.00 0.00 C ATOM 353 OD1 ASN B 3 -26.972 10.019 -7.547 1.00 0.00 O ATOM 354 ND2 ASN B 3 -27.696 11.258 -5.906 1.00 0.00 N ATOM 0 H ASN B 3 -29.857 9.058 -7.841 1.00 0.00 H new ATOM 0 HA ASN B 3 -30.301 11.515 -6.361 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -28.898 10.851 -8.977 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -28.836 12.402 -8.162 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -26.959 10.904 -5.297 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -28.366 11.941 -5.552 1.00 0.00 H new ATOM 361 N GLN B 4 -31.504 13.009 -8.173 1.00 0.00 N ATOM 362 CA GLN B 4 -32.707 13.822 -8.392 1.00 0.00 C ATOM 363 C GLN B 4 -32.483 14.944 -9.427 1.00 0.00 C ATOM 364 O GLN B 4 -31.379 15.474 -9.540 1.00 0.00 O ATOM 365 CB GLN B 4 -33.147 14.412 -7.037 1.00 0.00 C ATOM 366 CG GLN B 4 -33.441 13.378 -5.935 1.00 0.00 C ATOM 367 CD GLN B 4 -34.529 12.383 -6.316 1.00 0.00 C ATOM 368 OE1 GLN B 4 -35.474 12.694 -7.019 1.00 0.00 O ATOM 369 NE2 GLN B 4 -34.445 11.152 -5.868 1.00 0.00 N ATOM 0 H GLN B 4 -30.651 13.565 -8.115 1.00 0.00 H new ATOM 0 HA GLN B 4 -33.488 13.182 -8.803 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -32.367 15.086 -6.682 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -34.041 15.015 -7.195 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -32.525 12.834 -5.704 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -33.739 13.901 -5.026 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -33.660 10.876 -5.278 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -35.165 10.471 -6.110 1.00 0.00 H new ATOM 378 N HIS B 5 -33.539 15.308 -10.165 1.00 0.00 N ATOM 379 CA HIS B 5 -33.550 16.274 -11.286 1.00 0.00 C ATOM 380 C HIS B 5 -33.540 17.749 -10.810 1.00 0.00 C ATOM 381 O HIS B 5 -34.442 18.530 -11.123 1.00 0.00 O ATOM 382 CB HIS B 5 -34.776 15.989 -12.187 1.00 0.00 C ATOM 383 CG HIS B 5 -35.076 14.538 -12.501 1.00 0.00 C ATOM 384 ND1 HIS B 5 -34.544 13.786 -13.553 1.00 0.00 N ATOM 385 CD2 HIS B 5 -35.988 13.769 -11.834 1.00 0.00 C ATOM 386 CE1 HIS B 5 -35.160 12.596 -13.505 1.00 0.00 C ATOM 387 NE2 HIS B 5 -36.020 12.551 -12.474 1.00 0.00 N ATOM 0 H HIS B 5 -34.465 14.917 -9.991 1.00 0.00 H new ATOM 0 HA HIS B 5 -32.631 16.138 -11.856 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -35.655 16.421 -11.709 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -34.634 16.517 -13.130 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -36.570 14.060 -10.972 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -34.989 11.786 -14.199 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -36.597 11.752 -12.211 1.00 0.00 H new ATOM 395 N LEU B 6 -32.615 18.118 -9.920 1.00 0.00 N ATOM 396 CA LEU B 6 -32.734 19.346 -9.122 1.00 0.00 C ATOM 397 C LEU B 6 -32.350 20.636 -9.868 1.00 0.00 C ATOM 398 O LEU B 6 -31.203 21.086 -9.864 1.00 0.00 O ATOM 399 CB LEU B 6 -32.003 19.189 -7.780 1.00 0.00 C ATOM 400 CG LEU B 6 -32.553 18.054 -6.900 1.00 0.00 C ATOM 401 CD1 LEU B 6 -31.797 18.028 -5.577 1.00 0.00 C ATOM 402 CD2 LEU B 6 -34.042 18.194 -6.568 1.00 0.00 C ATOM 0 H LEU B 6 -31.769 17.581 -9.732 1.00 0.00 H new ATOM 0 HA LEU B 6 -33.797 19.477 -8.919 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -30.946 19.007 -7.972 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -32.069 20.127 -7.229 1.00 0.00 H new ATOM 0 HG LEU B 6 -32.420 17.139 -7.477 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -32.185 17.224 -4.952 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -30.737 17.860 -5.767 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -31.927 18.981 -5.065 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -34.356 17.357 -5.945 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -34.209 19.128 -6.032 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -34.622 18.197 -7.491 1.00 0.00 H new ATOM 414 N CYS B 7 -33.370 21.298 -10.412 1.00 0.00 N ATOM 415 CA CYS B 7 -33.333 22.703 -10.810 1.00 0.00 C ATOM 416 C CYS B 7 -33.337 23.671 -9.606 1.00 0.00 C ATOM 417 O CYS B 7 -34.091 23.492 -8.647 1.00 0.00 O ATOM 418 CB CYS B 7 -34.552 23.003 -11.694 1.00 0.00 C ATOM 419 SG CYS B 7 -34.689 22.037 -13.218 1.00 0.00 S ATOM 0 H CYS B 7 -34.272 20.857 -10.593 1.00 0.00 H new ATOM 0 HA CYS B 7 -32.400 22.862 -11.351 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -35.453 22.840 -11.103 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -34.532 24.060 -11.959 1.00 0.00 H new ATOM 424 N GLY B 8 -32.573 24.765 -9.724 1.00 0.00 N ATOM 425 CA GLY B 8 -32.799 26.061 -9.056 1.00 0.00 C ATOM 426 C GLY B 8 -33.207 26.030 -7.575 1.00 0.00 C ATOM 427 O GLY B 8 -32.406 25.685 -6.707 1.00 0.00 O ATOM 0 H GLY B 8 -31.741 24.775 -10.314 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -31.885 26.648 -9.142 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -33.573 26.594 -9.608 1.00 0.00 H new ATOM 431 N SER B 9 -34.457 26.415 -7.287 1.00 0.00 N ATOM 432 CA SER B 9 -35.034 26.463 -5.933 1.00 0.00 C ATOM 433 C SER B 9 -34.958 25.120 -5.204 1.00 0.00 C ATOM 434 O SER B 9 -34.675 25.071 -4.008 1.00 0.00 O ATOM 435 CB SER B 9 -36.505 26.895 -6.028 1.00 0.00 C ATOM 436 OG SER B 9 -37.237 26.053 -6.907 1.00 0.00 O ATOM 0 H SER B 9 -35.115 26.710 -8.008 1.00 0.00 H new ATOM 0 HA SER B 9 -34.447 27.179 -5.358 1.00 0.00 H new ATOM 0 HB2 SER B 9 -36.958 26.870 -5.037 1.00 0.00 H new ATOM 0 HB3 SER B 9 -36.561 27.926 -6.378 1.00 0.00 H new ATOM 0 HG SER B 9 -37.356 25.172 -6.493 1.00 0.00 H new ATOM 442 N HIS B 10 -35.186 24.023 -5.923 1.00 0.00 N ATOM 443 CA HIS B 10 -35.239 22.684 -5.338 1.00 0.00 C ATOM 444 C HIS B 10 -33.833 22.162 -5.029 1.00 0.00 C ATOM 445 O HIS B 10 -33.650 21.446 -4.046 1.00 0.00 O ATOM 446 CB HIS B 10 -36.035 21.754 -6.266 1.00 0.00 C ATOM 447 CG HIS B 10 -37.358 22.329 -6.730 1.00 0.00 C ATOM 448 ND1 HIS B 10 -38.159 23.233 -6.020 1.00 0.00 N ATOM 449 CD2 HIS B 10 -37.999 21.998 -7.888 1.00 0.00 C ATOM 450 CE1 HIS B 10 -39.263 23.413 -6.761 1.00 0.00 C ATOM 451 NE2 HIS B 10 -39.190 22.691 -7.891 1.00 0.00 N ATOM 0 H HIS B 10 -35.340 24.037 -6.931 1.00 0.00 H new ATOM 0 HA HIS B 10 -35.759 22.720 -4.381 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -35.426 21.521 -7.139 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -36.221 20.813 -5.748 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -37.642 21.324 -8.653 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -40.092 24.048 -6.488 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -39.896 22.661 -8.626 1.00 0.00 H new ATOM 459 N LEU B 11 -32.826 22.591 -5.803 1.00 0.00 N ATOM 460 CA LEU B 11 -31.417 22.331 -5.506 1.00 0.00 C ATOM 461 C LEU B 11 -30.954 23.064 -4.244 1.00 0.00 C ATOM 462 O LEU B 11 -30.402 22.419 -3.360 1.00 0.00 O ATOM 463 CB LEU B 11 -30.546 22.673 -6.727 1.00 0.00 C ATOM 464 CG LEU B 11 -29.034 22.432 -6.535 1.00 0.00 C ATOM 465 CD1 LEU B 11 -28.692 21.001 -6.110 1.00 0.00 C ATOM 466 CD2 LEU B 11 -28.322 22.709 -7.861 1.00 0.00 C ATOM 0 H LEU B 11 -32.971 23.131 -6.656 1.00 0.00 H new ATOM 0 HA LEU B 11 -31.303 21.267 -5.297 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -30.888 22.082 -7.576 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -30.702 23.721 -6.984 1.00 0.00 H new ATOM 0 HG LEU B 11 -28.708 23.100 -5.737 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -27.613 20.904 -5.994 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -29.181 20.776 -5.162 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -29.039 20.303 -6.871 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -27.251 22.543 -7.741 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -28.709 22.039 -8.629 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -28.497 23.743 -8.159 1.00 0.00 H new ATOM 478 N VAL B 12 -31.205 24.373 -4.106 1.00 0.00 N ATOM 479 CA VAL B 12 -30.803 25.090 -2.875 1.00 0.00 C ATOM 480 C VAL B 12 -31.580 24.613 -1.642 1.00 0.00 C ATOM 481 O VAL B 12 -31.015 24.574 -0.552 1.00 0.00 O ATOM 482 CB VAL B 12 -30.840 26.622 -3.011 1.00 0.00 C ATOM 483 CG1 VAL B 12 -29.848 27.091 -4.084 1.00 0.00 C ATOM 484 CG2 VAL B 12 -32.225 27.188 -3.331 1.00 0.00 C ATOM 0 H VAL B 12 -31.671 24.949 -4.807 1.00 0.00 H new ATOM 0 HA VAL B 12 -29.756 24.828 -2.724 1.00 0.00 H new ATOM 0 HB VAL B 12 -30.559 27.005 -2.030 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -29.888 28.177 -4.166 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -28.840 26.785 -3.806 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -30.111 26.644 -5.043 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -32.165 28.273 -3.410 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -32.578 26.774 -4.276 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -32.920 26.920 -2.535 1.00 0.00 H new ATOM 494 N GLU B 13 -32.824 24.149 -1.804 1.00 0.00 N ATOM 495 CA GLU B 13 -33.558 23.484 -0.725 1.00 0.00 C ATOM 496 C GLU B 13 -32.914 22.138 -0.339 1.00 0.00 C ATOM 497 O GLU B 13 -32.764 21.843 0.845 1.00 0.00 O ATOM 498 CB GLU B 13 -35.032 23.326 -1.142 1.00 0.00 C ATOM 499 CG GLU B 13 -35.974 22.986 0.028 1.00 0.00 C ATOM 500 CD GLU B 13 -36.404 24.184 0.882 1.00 0.00 C ATOM 501 OE1 GLU B 13 -37.394 24.203 1.595 1.00 0.00 O ATOM 502 OE2 GLU B 13 -35.647 25.297 0.808 1.00 0.00 O ATOM 0 H GLU B 13 -33.345 24.223 -2.678 1.00 0.00 H new ATOM 0 HA GLU B 13 -33.513 24.102 0.172 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -35.369 24.251 -1.611 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -35.105 22.542 -1.895 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -36.867 22.505 -0.372 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -35.481 22.258 0.672 1.00 0.00 H new ATOM 510 N ALA B 14 -32.472 21.333 -1.312 1.00 0.00 N ATOM 511 CA ALA B 14 -31.755 20.083 -1.046 1.00 0.00 C ATOM 512 C ALA B 14 -30.357 20.312 -0.442 1.00 0.00 C ATOM 513 O ALA B 14 -29.929 19.530 0.402 1.00 0.00 O ATOM 514 CB ALA B 14 -31.669 19.279 -2.342 1.00 0.00 C ATOM 0 H ALA B 14 -32.602 21.530 -2.304 1.00 0.00 H new ATOM 0 HA ALA B 14 -32.314 19.524 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -31.137 18.346 -2.157 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -32.674 19.059 -2.701 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -31.134 19.858 -3.095 1.00 0.00 H new ATOM 520 N LEU B 15 -29.673 21.399 -0.812 1.00 0.00 N ATOM 521 CA LEU B 15 -28.420 21.832 -0.183 1.00 0.00 C ATOM 522 C LEU B 15 -28.607 22.353 1.257 1.00 0.00 C ATOM 523 O LEU B 15 -27.627 22.447 1.985 1.00 0.00 O ATOM 524 CB LEU B 15 -27.710 22.864 -1.077 1.00 0.00 C ATOM 525 CG LEU B 15 -27.169 22.324 -2.417 1.00 0.00 C ATOM 526 CD1 LEU B 15 -26.682 23.483 -3.291 1.00 0.00 C ATOM 527 CD2 LEU B 15 -25.991 21.368 -2.214 1.00 0.00 C ATOM 0 H LEU B 15 -29.978 22.012 -1.568 1.00 0.00 H new ATOM 0 HA LEU B 15 -27.785 20.951 -0.089 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -28.406 23.676 -1.287 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -26.879 23.293 -0.517 1.00 0.00 H new ATOM 0 HG LEU B 15 -27.988 21.788 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -26.302 23.092 -4.235 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -27.510 24.164 -3.487 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -25.887 24.019 -2.774 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -25.641 21.011 -3.183 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -25.181 21.891 -1.706 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -26.311 20.520 -1.609 1.00 0.00 H new ATOM 539 N TYR B 16 -29.834 22.605 1.724 1.00 0.00 N ATOM 540 CA TYR B 16 -30.136 22.595 3.160 1.00 0.00 C ATOM 541 C TYR B 16 -30.372 21.156 3.652 1.00 0.00 C ATOM 542 O TYR B 16 -29.605 20.652 4.474 1.00 0.00 O ATOM 543 CB TYR B 16 -31.312 23.544 3.455 1.00 0.00 C ATOM 544 CG TYR B 16 -31.869 23.565 4.875 1.00 0.00 C ATOM 545 CD1 TYR B 16 -33.221 23.921 5.066 1.00 0.00 C ATOM 546 CD2 TYR B 16 -31.064 23.274 5.998 1.00 0.00 C ATOM 547 CE1 TYR B 16 -33.771 23.983 6.361 1.00 0.00 C ATOM 548 CE2 TYR B 16 -31.614 23.327 7.295 1.00 0.00 C ATOM 549 CZ TYR B 16 -32.965 23.683 7.480 1.00 0.00 C ATOM 550 OH TYR B 16 -33.483 23.744 8.734 1.00 0.00 O ATOM 0 H TYR B 16 -30.634 22.818 1.129 1.00 0.00 H new ATOM 0 HA TYR B 16 -29.281 22.970 3.722 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -30.997 24.557 3.204 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -32.128 23.287 2.779 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -33.840 24.148 4.211 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -30.025 23.010 5.863 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -34.806 24.259 6.497 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -30.997 23.094 8.150 1.00 0.00 H new ATOM 0 HH TYR B 16 -32.791 23.506 9.386 1.00 0.00 H new ATOM 560 N LEU B 17 -31.397 20.480 3.121 1.00 0.00 N ATOM 561 CA LEU B 17 -31.952 19.237 3.681 1.00 0.00 C ATOM 562 C LEU B 17 -30.977 18.044 3.718 1.00 0.00 C ATOM 563 O LEU B 17 -31.029 17.249 4.651 1.00 0.00 O ATOM 564 CB LEU B 17 -33.209 18.858 2.873 1.00 0.00 C ATOM 565 CG LEU B 17 -34.391 19.840 3.008 1.00 0.00 C ATOM 566 CD1 LEU B 17 -35.420 19.551 1.914 1.00 0.00 C ATOM 567 CD2 LEU B 17 -35.085 19.719 4.365 1.00 0.00 C ATOM 0 H LEU B 17 -31.875 20.785 2.273 1.00 0.00 H new ATOM 0 HA LEU B 17 -32.183 19.445 4.726 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -32.937 18.783 1.820 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -33.540 17.868 3.188 1.00 0.00 H new ATOM 0 HG LEU B 17 -33.989 20.849 2.914 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -36.256 20.244 2.008 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -34.955 19.674 0.936 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -35.783 18.529 2.017 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -35.911 20.429 4.416 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -35.469 18.706 4.488 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -34.371 19.936 5.159 1.00 0.00 H new ATOM 579 N VAL B 18 -30.112 17.901 2.712 1.00 0.00 N ATOM 580 CA VAL B 18 -29.125 16.807 2.604 1.00 0.00 C ATOM 581 C VAL B 18 -27.795 17.175 3.275 1.00 0.00 C ATOM 582 O VAL B 18 -27.106 16.309 3.806 1.00 0.00 O ATOM 583 CB VAL B 18 -28.917 16.429 1.118 1.00 0.00 C ATOM 584 CG1 VAL B 18 -27.937 15.266 0.918 1.00 0.00 C ATOM 585 CG2 VAL B 18 -30.244 16.020 0.452 1.00 0.00 C ATOM 0 H VAL B 18 -30.071 18.553 1.929 1.00 0.00 H new ATOM 0 HA VAL B 18 -29.518 15.939 3.134 1.00 0.00 H new ATOM 0 HB VAL B 18 -28.505 17.328 0.660 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -27.837 15.053 -0.146 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -26.963 15.536 1.327 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -28.313 14.381 1.431 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -30.063 15.761 -0.591 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -30.662 15.159 0.973 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -30.948 16.851 0.502 1.00 0.00 H new ATOM 595 N CYS B 19 -27.434 18.461 3.258 1.00 0.00 N ATOM 596 CA CYS B 19 -26.157 18.966 3.767 1.00 0.00 C ATOM 597 C CYS B 19 -26.119 19.037 5.303 1.00 0.00 C ATOM 598 O CYS B 19 -25.098 18.744 5.928 1.00 0.00 O ATOM 599 CB CYS B 19 -25.958 20.356 3.162 1.00 0.00 C ATOM 600 SG CYS B 19 -24.264 20.949 3.003 1.00 0.00 S ATOM 0 H CYS B 19 -28.034 19.195 2.882 1.00 0.00 H new ATOM 0 HA CYS B 19 -25.356 18.284 3.482 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -26.412 20.362 2.171 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -26.511 21.072 3.770 1.00 0.00 H new ATOM 605 N GLY B 20 -27.244 19.420 5.920 1.00 0.00 N ATOM 606 CA GLY B 20 -27.433 19.421 7.369 1.00 0.00 C ATOM 607 C GLY B 20 -26.356 20.201 8.131 1.00 0.00 C ATOM 608 O GLY B 20 -26.282 21.424 8.049 1.00 0.00 O ATOM 0 H GLY B 20 -28.065 19.745 5.410 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -28.409 19.848 7.599 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -27.444 18.391 7.726 1.00 0.00 H new ATOM 612 N GLU B 21 -25.529 19.476 8.890 1.00 0.00 N ATOM 613 CA GLU B 21 -24.638 19.969 9.956 1.00 0.00 C ATOM 614 C GLU B 21 -23.399 20.771 9.487 1.00 0.00 C ATOM 615 O GLU B 21 -22.364 20.748 10.151 1.00 0.00 O ATOM 616 CB GLU B 21 -24.218 18.788 10.862 1.00 0.00 C ATOM 617 CG GLU B 21 -25.345 17.830 11.293 1.00 0.00 C ATOM 618 CD GLU B 21 -26.515 18.505 12.004 1.00 0.00 C ATOM 619 OE1 GLU B 21 -26.550 19.658 12.404 1.00 0.00 O ATOM 620 OE2 GLU B 21 -27.587 17.714 12.192 1.00 0.00 O ATOM 0 H GLU B 21 -25.456 18.465 8.773 1.00 0.00 H new ATOM 0 HA GLU B 21 -25.227 20.700 10.510 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -23.457 18.209 10.340 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -23.750 19.193 11.759 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -25.722 17.313 10.410 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -24.926 17.070 11.952 1.00 0.00 H new ATOM 628 N ARG B 22 -23.480 21.447 8.335 1.00 0.00 N ATOM 629 CA ARG B 22 -22.380 22.201 7.698 1.00 0.00 C ATOM 630 C ARG B 22 -22.796 23.576 7.172 1.00 0.00 C ATOM 631 O ARG B 22 -22.011 24.514 7.255 1.00 0.00 O ATOM 632 CB ARG B 22 -21.823 21.379 6.521 1.00 0.00 C ATOM 633 CG ARG B 22 -21.046 20.115 6.929 1.00 0.00 C ATOM 634 CD ARG B 22 -21.434 18.945 6.020 1.00 0.00 C ATOM 635 NE ARG B 22 -20.625 17.739 6.276 1.00 0.00 N ATOM 636 CZ ARG B 22 -19.486 17.434 5.680 1.00 0.00 C ATOM 637 NH1 ARG B 22 -18.810 18.305 4.993 1.00 0.00 N ATOM 638 NH2 ARG B 22 -19.012 16.227 5.755 1.00 0.00 N ATOM 0 H ARG B 22 -24.345 21.489 7.796 1.00 0.00 H new ATOM 0 HA ARG B 22 -21.631 22.367 8.473 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -22.651 21.087 5.876 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -21.167 22.017 5.929 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -19.974 20.299 6.861 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -21.261 19.866 7.968 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -22.488 18.709 6.166 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -21.316 19.244 4.978 1.00 0.00 H new ATOM 0 HE ARG B 22 -20.975 17.083 6.974 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -19.155 19.260 4.900 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -17.934 18.034 4.546 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -19.519 15.511 6.275 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -18.132 15.995 5.294 1.00 0.00 H new ATOM 652 N GLY B 23 -24.001 23.690 6.606 1.00 0.00 N ATOM 653 CA GLY B 23 -24.286 24.727 5.607 1.00 0.00 C ATOM 654 C GLY B 23 -23.564 24.446 4.278 1.00 0.00 C ATOM 655 O GLY B 23 -22.785 23.501 4.179 1.00 0.00 O ATOM 0 H GLY B 23 -24.791 23.082 6.820 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -25.361 24.781 5.434 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -23.976 25.699 5.992 1.00 0.00 H new ATOM 659 N PHE B 24 -23.836 25.249 3.248 1.00 0.00 N ATOM 660 CA PHE B 24 -23.351 25.016 1.882 1.00 0.00 C ATOM 661 C PHE B 24 -22.879 26.309 1.208 1.00 0.00 C ATOM 662 O PHE B 24 -23.227 27.413 1.625 1.00 0.00 O ATOM 663 CB PHE B 24 -24.453 24.334 1.050 1.00 0.00 C ATOM 664 CG PHE B 24 -25.614 25.228 0.641 1.00 0.00 C ATOM 665 CD1 PHE B 24 -26.720 25.388 1.496 1.00 0.00 C ATOM 666 CD2 PHE B 24 -25.625 25.847 -0.625 1.00 0.00 C ATOM 667 CE1 PHE B 24 -27.827 26.155 1.091 1.00 0.00 C ATOM 668 CE2 PHE B 24 -26.731 26.617 -1.031 1.00 0.00 C ATOM 669 CZ PHE B 24 -27.831 26.773 -0.171 1.00 0.00 C ATOM 0 H PHE B 24 -24.406 26.090 3.338 1.00 0.00 H new ATOM 0 HA PHE B 24 -22.484 24.358 1.940 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -24.000 23.921 0.149 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -24.848 23.494 1.622 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -26.719 24.919 2.469 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -24.780 25.730 -1.287 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -28.675 26.269 1.750 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -26.734 27.088 -2.003 1.00 0.00 H new ATOM 0 HZ PHE B 24 -28.679 27.367 -0.479 1.00 0.00 H new ATOM 679 N PHE B 25 -22.134 26.158 0.112 1.00 0.00 N ATOM 680 CA PHE B 25 -21.778 27.244 -0.805 1.00 0.00 C ATOM 681 C PHE B 25 -22.326 26.970 -2.211 1.00 0.00 C ATOM 682 O PHE B 25 -22.552 25.822 -2.588 1.00 0.00 O ATOM 683 CB PHE B 25 -20.255 27.446 -0.816 1.00 0.00 C ATOM 684 CG PHE B 25 -19.664 27.754 0.547 1.00 0.00 C ATOM 685 CD1 PHE B 25 -19.890 29.010 1.143 1.00 0.00 C ATOM 686 CD2 PHE B 25 -18.913 26.781 1.235 1.00 0.00 C ATOM 687 CE1 PHE B 25 -19.371 29.291 2.418 1.00 0.00 C ATOM 688 CE2 PHE B 25 -18.391 27.064 2.510 1.00 0.00 C ATOM 689 CZ PHE B 25 -18.620 28.318 3.102 1.00 0.00 C ATOM 0 H PHE B 25 -21.752 25.255 -0.170 1.00 0.00 H new ATOM 0 HA PHE B 25 -22.237 28.169 -0.455 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -19.782 26.547 -1.211 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -20.012 28.260 -1.499 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -20.464 29.759 0.618 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -18.738 25.816 0.783 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -19.549 30.254 2.873 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -17.814 26.317 3.035 1.00 0.00 H new ATOM 0 HZ PHE B 25 -18.220 28.534 4.081 1.00 0.00 H new ATOM 699 N TYR B 26 -22.532 28.025 -3.004 1.00 0.00 N ATOM 700 CA TYR B 26 -23.018 27.933 -4.383 1.00 0.00 C ATOM 701 C TYR B 26 -22.346 28.993 -5.265 1.00 0.00 C ATOM 702 O TYR B 26 -21.985 30.063 -4.785 1.00 0.00 O ATOM 703 CB TYR B 26 -24.546 28.054 -4.406 1.00 0.00 C ATOM 704 CG TYR B 26 -25.161 27.593 -5.711 1.00 0.00 C ATOM 705 CD1 TYR B 26 -25.502 26.236 -5.867 1.00 0.00 C ATOM 706 CD2 TYR B 26 -25.366 28.498 -6.772 1.00 0.00 C ATOM 707 CE1 TYR B 26 -26.070 25.783 -7.071 1.00 0.00 C ATOM 708 CE2 TYR B 26 -25.918 28.043 -7.985 1.00 0.00 C ATOM 709 CZ TYR B 26 -26.284 26.689 -8.130 1.00 0.00 C ATOM 710 OH TYR B 26 -26.833 26.257 -9.293 1.00 0.00 O ATOM 0 H TYR B 26 -22.363 28.984 -2.700 1.00 0.00 H new ATOM 0 HA TYR B 26 -22.753 26.959 -4.794 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -24.963 27.467 -3.588 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -24.825 29.093 -4.227 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -25.327 25.541 -5.059 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -25.100 29.538 -6.655 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -26.342 24.744 -7.184 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -26.061 28.732 -8.805 1.00 0.00 H new ATOM 0 HH TYR B 26 -27.334 26.989 -9.710 1.00 0.00 H new