USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 321 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 12 SER OG : rot -177:sc= 0.0217 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 0.0214 F(o=-1.2,f=0.043) USER MOD Set 2.1: A 5 GLN : amide:sc= -2.58! C(o=-2.6!,f=-3.9!) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 173:sc= -0.547 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.523 X(o=-0.52,f=-0.07) USER MOD Single : A 21 ASN : amide:sc= -0.0276 X(o=-0.028,f=-0.37) USER MOD Single : B 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : B 26 HIS : no HE2:sc= 1.05 K(o=1.1,f=-3.8!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.194 17.686 -11.228 1.00 0.00 N ATOM 11 CA ILE A 2 2.335 16.828 -10.799 1.00 0.00 C ATOM 12 C ILE A 2 2.237 15.460 -11.484 1.00 0.00 C ATOM 13 O ILE A 2 3.227 14.816 -11.750 1.00 0.00 O ATOM 14 CB ILE A 2 2.300 16.666 -9.267 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.404 15.684 -8.814 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.917 16.164 -8.819 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.391 15.533 -7.299 1.00 0.00 C ATOM 0 HA ILE A 2 3.277 17.295 -11.086 1.00 0.00 H new ATOM 0 HB ILE A 2 2.483 17.635 -8.803 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.251 14.713 -9.284 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.379 16.046 -9.141 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.904 16.053 -7.735 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.154 16.882 -9.120 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.711 15.200 -9.285 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.174 14.838 -6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.567 16.503 -6.835 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.422 15.149 -6.980 1.00 0.00 H new ATOM 29 N VAL A 3 1.052 15.006 -11.764 1.00 0.00 N ATOM 30 CA VAL A 3 0.895 13.676 -12.412 1.00 0.00 C ATOM 31 C VAL A 3 1.629 13.635 -13.759 1.00 0.00 C ATOM 32 O VAL A 3 2.370 12.719 -14.040 1.00 0.00 O ATOM 33 CB VAL A 3 -0.596 13.414 -12.616 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.798 12.075 -13.321 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.283 13.377 -11.250 1.00 0.00 C ATOM 0 H VAL A 3 0.180 15.500 -11.572 1.00 0.00 H new ATOM 0 HA VAL A 3 1.329 12.906 -11.775 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.025 14.207 -13.229 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.864 11.896 -13.463 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.301 12.096 -14.291 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.373 11.276 -12.713 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.349 13.190 -11.384 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.848 12.581 -10.646 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.142 14.333 -10.746 1.00 0.00 H new ATOM 45 N GLU A 4 1.424 14.602 -14.602 1.00 0.00 N ATOM 46 CA GLU A 4 2.105 14.583 -15.932 1.00 0.00 C ATOM 47 C GLU A 4 3.618 14.395 -15.773 1.00 0.00 C ATOM 48 O GLU A 4 4.190 13.445 -16.263 1.00 0.00 O ATOM 49 CB GLU A 4 1.846 15.914 -16.650 1.00 0.00 C ATOM 50 CG GLU A 4 2.735 16.026 -17.906 1.00 0.00 C ATOM 51 CD GLU A 4 2.087 16.972 -18.922 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.907 18.132 -18.591 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.782 16.519 -20.013 1.00 0.00 O ATOM 0 H GLU A 4 0.818 15.405 -14.434 1.00 0.00 H new ATOM 0 HA GLU A 4 1.706 13.750 -16.510 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.796 15.985 -16.932 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.051 16.745 -15.975 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.723 16.395 -17.631 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.876 15.041 -18.351 1.00 0.00 H new ATOM 60 N GLN A 5 4.277 15.312 -15.134 1.00 0.00 N ATOM 61 CA GLN A 5 5.755 15.200 -15.004 1.00 0.00 C ATOM 62 C GLN A 5 6.168 13.913 -14.275 1.00 0.00 C ATOM 63 O GLN A 5 7.152 13.294 -14.619 1.00 0.00 O ATOM 64 CB GLN A 5 6.296 16.406 -14.227 1.00 0.00 C ATOM 65 CG GLN A 5 6.076 17.698 -15.028 1.00 0.00 C ATOM 66 CD GLN A 5 4.642 18.189 -14.834 0.50 0.00 C ATOM 67 OE1 GLN A 5 3.870 18.245 -15.771 0.50 0.00 O ATOM 68 NE2 GLN A 5 4.255 18.549 -13.645 0.50 0.00 N ATOM 0 H GLN A 5 3.861 16.134 -14.696 1.00 0.00 H new ATOM 0 HA GLN A 5 6.173 15.173 -16.010 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.796 16.479 -13.261 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.359 16.271 -14.026 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.780 18.464 -14.701 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.269 17.518 -16.086 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.905 18.501 -12.861 0.50 0.00 H new ATOM 0 HE22 GLN A 5 3.301 18.879 -13.497 0.50 0.00 H new ATOM 77 N CYS A 6 5.461 13.536 -13.246 1.00 0.00 N ATOM 78 CA CYS A 6 5.847 12.317 -12.461 1.00 0.00 C ATOM 79 C CYS A 6 5.260 11.032 -13.063 1.00 0.00 C ATOM 80 O CYS A 6 5.932 10.026 -13.171 1.00 0.00 O ATOM 81 CB CYS A 6 5.334 12.501 -11.033 1.00 0.00 C ATOM 82 SG CYS A 6 5.534 14.233 -10.580 1.00 0.00 S ATOM 0 H CYS A 6 4.628 14.018 -12.909 1.00 0.00 H new ATOM 0 HA CYS A 6 6.932 12.210 -12.482 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.286 12.209 -10.965 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.888 11.862 -10.345 1.00 0.00 H new ATOM 87 N CYS A 7 4.005 11.034 -13.410 1.00 0.00 N ATOM 88 CA CYS A 7 3.384 9.791 -13.962 1.00 0.00 C ATOM 89 C CYS A 7 3.673 9.653 -15.462 1.00 0.00 C ATOM 90 O CYS A 7 4.161 8.634 -15.910 1.00 0.00 O ATOM 91 CB CYS A 7 1.875 9.840 -13.720 1.00 0.00 C ATOM 92 SG CYS A 7 1.141 8.240 -14.143 1.00 0.00 S ATOM 0 H CYS A 7 3.381 11.837 -13.337 1.00 0.00 H new ATOM 0 HA CYS A 7 3.813 8.925 -13.458 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.671 10.081 -12.677 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.425 10.629 -14.323 1.00 0.00 H new ATOM 97 N THR A 8 3.381 10.655 -16.247 1.00 0.00 N ATOM 98 CA THR A 8 3.653 10.545 -17.712 1.00 0.00 C ATOM 99 C THR A 8 5.166 10.582 -17.939 1.00 0.00 C ATOM 100 O THR A 8 5.682 10.022 -18.886 1.00 0.00 O ATOM 101 CB THR A 8 2.985 11.711 -18.449 1.00 0.00 C ATOM 102 OG1 THR A 8 1.680 11.909 -17.925 1.00 0.00 O ATOM 103 CG2 THR A 8 2.889 11.393 -19.938 1.00 0.00 C ATOM 0 H THR A 8 2.970 11.537 -15.943 1.00 0.00 H new ATOM 0 HA THR A 8 3.248 9.608 -18.095 1.00 0.00 H new ATOM 0 HB THR A 8 3.579 12.614 -18.312 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.292 12.722 -18.312 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.413 12.225 -20.458 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.889 11.237 -20.342 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.296 10.490 -20.080 1.00 0.00 H new ATOM 111 N SER A 9 5.876 11.231 -17.057 1.00 0.00 N ATOM 112 CA SER A 9 7.363 11.319 -17.168 1.00 0.00 C ATOM 113 C SER A 9 7.947 11.082 -15.778 1.00 0.00 C ATOM 114 O SER A 9 7.221 10.977 -14.817 1.00 0.00 O ATOM 115 CB SER A 9 7.759 12.711 -17.653 1.00 0.00 C ATOM 116 OG SER A 9 7.325 12.883 -18.996 1.00 0.00 O ATOM 0 H SER A 9 5.482 11.713 -16.249 1.00 0.00 H new ATOM 0 HA SER A 9 7.738 10.579 -17.875 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.311 13.472 -17.014 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.840 12.837 -17.589 1.00 0.00 H new ATOM 0 HG SER A 9 7.577 13.777 -19.309 1.00 0.00 H new ATOM 122 N ILE A 10 9.241 10.998 -15.645 1.00 0.00 N ATOM 123 CA ILE A 10 9.822 10.773 -14.286 1.00 0.00 C ATOM 124 C ILE A 10 10.033 12.125 -13.602 1.00 0.00 C ATOM 125 O ILE A 10 10.640 13.025 -14.149 1.00 0.00 O ATOM 126 CB ILE A 10 11.155 10.021 -14.394 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.935 8.729 -15.210 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.660 9.677 -12.980 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.065 7.722 -14.955 1.00 0.00 C ATOM 0 H ILE A 10 9.916 11.074 -16.406 1.00 0.00 H new ATOM 0 HA ILE A 10 9.135 10.168 -13.694 1.00 0.00 H new ATOM 0 HB ILE A 10 11.899 10.641 -14.894 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.977 8.283 -14.941 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.888 8.968 -16.272 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.607 9.142 -13.052 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.804 10.596 -12.412 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.926 9.049 -12.474 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.888 6.820 -15.541 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.018 8.163 -15.247 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.093 7.467 -13.896 1.00 0.00 H new ATOM 141 N CYS A 11 9.525 12.273 -12.408 1.00 0.00 N ATOM 142 CA CYS A 11 9.676 13.561 -11.671 1.00 0.00 C ATOM 143 C CYS A 11 10.947 13.533 -10.829 1.00 0.00 C ATOM 144 O CYS A 11 11.738 12.611 -10.880 1.00 0.00 O ATOM 145 CB CYS A 11 8.469 13.758 -10.735 1.00 0.00 C ATOM 146 SG CYS A 11 7.217 14.774 -11.542 1.00 0.00 S ATOM 0 H CYS A 11 9.007 11.550 -11.908 1.00 0.00 H new ATOM 0 HA CYS A 11 9.732 14.377 -12.392 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.045 12.790 -10.467 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.791 14.233 -9.808 1.00 0.00 H new ATOM 151 N SER A 12 11.114 14.546 -10.033 1.00 0.00 N ATOM 152 CA SER A 12 12.285 14.640 -9.132 1.00 0.00 C ATOM 153 C SER A 12 11.781 15.140 -7.778 1.00 0.00 C ATOM 154 O SER A 12 10.789 15.830 -7.687 1.00 0.00 O ATOM 155 CB SER A 12 13.312 15.622 -9.736 1.00 0.00 C ATOM 156 OG SER A 12 12.785 16.157 -10.943 1.00 0.00 O ATOM 0 H SER A 12 10.469 15.333 -9.969 1.00 0.00 H new ATOM 0 HA SER A 12 12.774 13.674 -9.009 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.526 16.425 -9.030 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.254 15.109 -9.931 1.00 0.00 H new ATOM 0 HG SER A 12 13.450 16.746 -11.357 1.00 0.00 H new ATOM 162 N LEU A 13 12.458 14.795 -6.733 1.00 0.00 N ATOM 163 CA LEU A 13 12.051 15.240 -5.373 1.00 0.00 C ATOM 164 C LEU A 13 11.642 16.705 -5.415 1.00 0.00 C ATOM 165 O LEU A 13 10.530 17.077 -5.110 1.00 0.00 O ATOM 166 CB LEU A 13 13.274 15.098 -4.471 1.00 0.00 C ATOM 167 CG LEU A 13 13.046 15.797 -3.129 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.696 15.374 -2.555 1.00 0.00 C ATOM 169 CD2 LEU A 13 14.150 15.391 -2.164 1.00 0.00 C ATOM 0 H LEU A 13 13.294 14.212 -6.758 1.00 0.00 H new ATOM 0 HA LEU A 13 11.213 14.647 -5.008 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.487 14.042 -4.304 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.147 15.525 -4.965 1.00 0.00 H new ATOM 0 HG LEU A 13 13.056 16.877 -3.273 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.535 15.872 -1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.902 15.653 -3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.686 14.294 -2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 13 13.995 15.885 -1.205 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.131 14.310 -2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.117 15.686 -2.572 1.00 0.00 H new ATOM 181 N TYR A 14 12.563 17.522 -5.794 1.00 0.00 N ATOM 182 CA TYR A 14 12.312 18.989 -5.881 1.00 0.00 C ATOM 183 C TYR A 14 10.991 19.220 -6.594 1.00 0.00 C ATOM 184 O TYR A 14 10.160 19.993 -6.160 1.00 0.00 O ATOM 185 CB TYR A 14 13.460 19.634 -6.650 1.00 0.00 C ATOM 186 CG TYR A 14 14.737 18.921 -6.276 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.274 19.055 -4.989 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.371 18.117 -7.213 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.453 18.378 -4.652 1.00 0.00 C ATOM 190 CE2 TYR A 14 16.544 17.441 -6.884 1.00 0.00 C ATOM 191 CZ TYR A 14 17.090 17.569 -5.602 1.00 0.00 C ATOM 192 OH TYR A 14 18.251 16.900 -5.274 1.00 0.00 O ATOM 0 H TYR A 14 13.507 17.238 -6.056 1.00 0.00 H new ATOM 0 HA TYR A 14 12.256 19.433 -4.887 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.286 19.563 -7.724 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.532 20.694 -6.408 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.780 19.679 -4.259 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.952 18.015 -8.203 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.870 18.480 -3.661 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.032 16.818 -7.619 1.00 0.00 H new ATOM 0 HH TYR A 14 18.561 16.384 -6.047 1.00 0.00 H new ATOM 202 N GLN A 15 10.777 18.528 -7.670 1.00 0.00 N ATOM 203 CA GLN A 15 9.487 18.685 -8.384 1.00 0.00 C ATOM 204 C GLN A 15 8.391 18.194 -7.452 1.00 0.00 C ATOM 205 O GLN A 15 7.299 18.713 -7.442 1.00 0.00 O ATOM 206 CB GLN A 15 9.488 17.868 -9.679 1.00 0.00 C ATOM 207 CG GLN A 15 10.383 18.545 -10.717 1.00 0.00 C ATOM 208 CD GLN A 15 10.143 17.905 -12.071 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.924 17.793 -12.492 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 11.068 17.505 -12.750 1.00 0.00 N flip ATOM 0 H GLN A 15 11.433 17.865 -8.084 1.00 0.00 H new ATOM 0 HA GLN A 15 9.325 19.729 -8.654 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.845 16.857 -9.482 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.472 17.778 -10.064 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.166 19.612 -10.762 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.431 18.444 -10.434 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.026 17.597 -12.412 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.887 17.078 -13.658 1.00 0.00 H new ATOM 219 N LEU A 16 8.681 17.218 -6.634 1.00 0.00 N ATOM 220 CA LEU A 16 7.636 16.735 -5.686 1.00 0.00 C ATOM 221 C LEU A 16 7.479 17.770 -4.582 1.00 0.00 C ATOM 222 O LEU A 16 6.404 17.991 -4.060 1.00 0.00 O ATOM 223 CB LEU A 16 8.045 15.383 -5.061 1.00 0.00 C ATOM 224 CG LEU A 16 7.262 14.228 -5.693 1.00 0.00 C ATOM 225 CD1 LEU A 16 7.678 14.068 -7.148 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.556 12.933 -4.926 1.00 0.00 C ATOM 0 H LEU A 16 9.581 16.741 -6.581 1.00 0.00 H new ATOM 0 HA LEU A 16 6.698 16.595 -6.224 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.114 15.222 -5.201 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.864 15.405 -3.986 1.00 0.00 H new ATOM 0 HG LEU A 16 6.194 14.442 -5.646 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.121 13.246 -7.597 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.466 14.989 -7.690 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.745 13.854 -7.200 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.999 12.110 -5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.623 12.717 -4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.254 13.050 -3.885 1.00 0.00 H new ATOM 238 N GLU A 17 8.555 18.387 -4.214 1.00 0.00 N ATOM 239 CA GLU A 17 8.501 19.385 -3.137 1.00 0.00 C ATOM 240 C GLU A 17 7.644 20.568 -3.554 1.00 0.00 C ATOM 241 O GLU A 17 6.924 21.153 -2.769 1.00 0.00 O ATOM 242 CB GLU A 17 9.904 19.888 -2.864 1.00 0.00 C ATOM 243 CG GLU A 17 10.810 18.743 -2.374 1.00 0.00 C ATOM 244 CD GLU A 17 11.932 19.302 -1.492 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.656 20.163 -1.964 1.00 0.00 O ATOM 246 OE2 GLU A 17 12.047 18.859 -0.361 1.00 0.00 O ATOM 0 H GLU A 17 9.478 18.238 -4.621 1.00 0.00 H new ATOM 0 HA GLU A 17 8.073 18.921 -2.248 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.321 20.325 -3.771 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.872 20.679 -2.114 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.221 18.018 -1.812 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.236 18.215 -3.227 1.00 0.00 H new ATOM 253 N ASN A 18 7.746 20.924 -4.785 1.00 0.00 N ATOM 254 CA ASN A 18 6.979 22.084 -5.312 1.00 0.00 C ATOM 255 C ASN A 18 5.510 21.973 -4.908 1.00 0.00 C ATOM 256 O ASN A 18 4.836 22.952 -4.658 1.00 0.00 O ATOM 257 CB ASN A 18 7.077 22.053 -6.850 1.00 0.00 C ATOM 258 CG ASN A 18 8.145 23.036 -7.346 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.090 24.213 -7.049 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.118 22.596 -8.095 1.00 0.00 N ATOM 0 H ASN A 18 8.338 20.457 -5.471 1.00 0.00 H new ATOM 0 HA ASN A 18 7.385 23.012 -4.909 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.321 21.044 -7.183 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.111 22.308 -7.286 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.834 23.240 -8.432 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.163 21.608 -8.344 1.00 0.00 H new ATOM 267 N TYR A 19 5.012 20.787 -4.911 1.00 0.00 N ATOM 268 CA TYR A 19 3.574 20.560 -4.604 1.00 0.00 C ATOM 269 C TYR A 19 3.311 20.391 -3.108 1.00 0.00 C ATOM 270 O TYR A 19 2.193 20.153 -2.710 1.00 0.00 O ATOM 271 CB TYR A 19 3.146 19.306 -5.351 1.00 0.00 C ATOM 272 CG TYR A 19 3.626 19.418 -6.782 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.142 20.440 -7.596 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.559 18.514 -7.285 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.589 20.563 -8.917 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.012 18.631 -8.608 1.00 0.00 C ATOM 277 CZ TYR A 19 4.527 19.658 -9.423 1.00 0.00 C ATOM 278 OH TYR A 19 4.971 19.777 -10.724 1.00 0.00 O ATOM 0 H TYR A 19 5.543 19.941 -5.116 1.00 0.00 H new ATOM 0 HA TYR A 19 3.002 21.433 -4.918 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.568 18.419 -4.877 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.062 19.198 -5.322 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.419 21.141 -7.206 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.935 17.721 -6.655 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.210 21.356 -9.544 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.735 17.928 -8.996 1.00 0.00 H new ATOM 0 HH TYR A 19 5.621 19.069 -10.914 1.00 0.00 H new ATOM 288 N CYS A 20 4.290 20.505 -2.260 1.00 0.00 N ATOM 289 CA CYS A 20 3.983 20.346 -0.814 1.00 0.00 C ATOM 290 C CYS A 20 3.292 21.596 -0.286 1.00 0.00 C ATOM 291 O CYS A 20 3.875 22.392 0.422 1.00 0.00 O ATOM 292 CB CYS A 20 5.245 20.135 -0.025 1.00 0.00 C ATOM 293 SG CYS A 20 6.133 18.716 -0.683 1.00 0.00 S ATOM 0 H CYS A 20 5.264 20.696 -2.495 1.00 0.00 H new ATOM 0 HA CYS A 20 3.331 19.479 -0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.872 21.025 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.007 19.973 1.026 1.00 0.00 H new ATOM 298 N ASN A 21 2.052 21.760 -0.613 1.00 0.00 N ATOM 299 CA ASN A 21 1.292 22.945 -0.128 1.00 0.00 C ATOM 300 C ASN A 21 2.119 24.220 -0.333 1.00 0.00 C ATOM 301 O ASN A 21 1.944 24.862 -1.354 1.00 0.00 O ATOM 302 CB ASN A 21 0.992 22.771 1.362 1.00 0.00 C ATOM 303 CG ASN A 21 0.316 24.033 1.900 1.00 0.00 C ATOM 304 OD1 ASN A 21 0.967 24.898 2.451 1.00 0.00 O ATOM 305 ND2 ASN A 21 -0.974 24.175 1.764 1.00 0.00 N ATOM 306 OXT ASN A 21 2.910 24.536 0.541 1.00 0.00 O ATOM 0 H ASN A 21 1.520 21.120 -1.202 1.00 0.00 H new ATOM 0 HA ASN A 21 0.361 23.030 -0.689 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.346 21.907 1.515 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.915 22.579 1.909 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.435 25.012 2.120 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.521 23.449 1.301 1.00 0.00 H new ATOM 314 N PHE B 22 16.819 10.633 -3.907 1.00 0.00 N ATOM 315 CA PHE B 22 15.400 10.222 -4.102 1.00 0.00 C ATOM 316 C PHE B 22 15.351 9.041 -5.078 1.00 0.00 C ATOM 317 O PHE B 22 16.105 8.096 -4.957 1.00 0.00 O ATOM 318 CB PHE B 22 14.602 11.414 -4.661 1.00 0.00 C ATOM 319 CG PHE B 22 13.133 11.270 -4.312 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.725 11.369 -2.977 1.00 0.00 C ATOM 321 CD2 PHE B 22 12.183 11.035 -5.317 1.00 0.00 C ATOM 322 CE1 PHE B 22 11.373 11.233 -2.645 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.827 10.900 -4.983 1.00 0.00 C ATOM 324 CZ PHE B 22 10.422 10.998 -3.646 1.00 0.00 C ATOM 0 HA PHE B 22 14.961 9.916 -3.152 1.00 0.00 H new ATOM 0 HB2 PHE B 22 14.991 12.346 -4.251 1.00 0.00 H new ATOM 0 HB3 PHE B 22 14.723 11.467 -5.743 1.00 0.00 H new ATOM 0 HD1 PHE B 22 13.455 11.551 -2.202 1.00 0.00 H new ATOM 0 HD2 PHE B 22 12.495 10.958 -6.348 1.00 0.00 H new ATOM 0 HE1 PHE B 22 11.062 11.309 -1.614 1.00 0.00 H new ATOM 0 HE2 PHE B 22 10.096 10.720 -5.757 1.00 0.00 H new ATOM 0 HZ PHE B 22 9.379 10.893 -3.387 1.00 0.00 H new ATOM 336 N VAL B 23 14.469 9.081 -6.041 1.00 0.00 N ATOM 337 CA VAL B 23 14.372 7.956 -7.016 1.00 0.00 C ATOM 338 C VAL B 23 13.930 8.489 -8.381 1.00 0.00 C ATOM 339 O VAL B 23 13.463 9.604 -8.504 1.00 0.00 O ATOM 340 CB VAL B 23 13.348 6.947 -6.508 1.00 0.00 C ATOM 341 CG1 VAL B 23 12.051 7.681 -6.199 1.00 0.00 C ATOM 342 CG2 VAL B 23 13.093 5.873 -7.572 1.00 0.00 C ATOM 0 H VAL B 23 13.811 9.845 -6.195 1.00 0.00 H new ATOM 0 HA VAL B 23 15.346 7.477 -7.119 1.00 0.00 H new ATOM 0 HB VAL B 23 13.727 6.463 -5.608 1.00 0.00 H new ATOM 0 HG11 VAL B 23 11.309 6.971 -5.834 1.00 0.00 H new ATOM 0 HG12 VAL B 23 12.234 8.438 -5.436 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.680 8.161 -7.105 1.00 0.00 H new ATOM 0 HG21 VAL B 23 12.360 5.158 -7.199 1.00 0.00 H new ATOM 0 HG22 VAL B 23 12.712 6.343 -8.479 1.00 0.00 H new ATOM 0 HG23 VAL B 23 14.025 5.354 -7.796 1.00 0.00 H new ATOM 352 N ASN B 24 14.070 7.684 -9.401 1.00 0.00 N ATOM 353 CA ASN B 24 13.661 8.095 -10.779 1.00 0.00 C ATOM 354 C ASN B 24 12.648 7.074 -11.301 1.00 0.00 C ATOM 355 O ASN B 24 12.948 6.275 -12.166 1.00 0.00 O ATOM 356 CB ASN B 24 14.899 8.106 -11.684 1.00 0.00 C ATOM 357 CG ASN B 24 15.677 9.408 -11.476 1.00 0.00 C ATOM 358 OD1 ASN B 24 16.509 9.499 -10.595 1.00 0.00 O ATOM 359 ND2 ASN B 24 15.440 10.428 -12.256 1.00 0.00 N ATOM 0 H ASN B 24 14.457 6.742 -9.337 1.00 0.00 H new ATOM 0 HA ASN B 24 13.215 9.090 -10.769 1.00 0.00 H new ATOM 0 HB2 ASN B 24 15.535 7.250 -11.457 1.00 0.00 H new ATOM 0 HB3 ASN B 24 14.599 8.013 -12.728 1.00 0.00 H new ATOM 0 HD21 ASN B 24 15.953 11.300 -12.125 1.00 0.00 H new ATOM 0 HD22 ASN B 24 14.742 10.353 -12.996 1.00 0.00 H new ATOM 366 N GLN B 25 11.455 7.085 -10.759 1.00 0.00 N ATOM 367 CA GLN B 25 10.401 6.109 -11.184 1.00 0.00 C ATOM 368 C GLN B 25 9.185 6.859 -11.737 1.00 0.00 C ATOM 369 O GLN B 25 9.061 8.060 -11.606 1.00 0.00 O ATOM 370 CB GLN B 25 9.972 5.293 -9.948 1.00 0.00 C ATOM 371 CG GLN B 25 10.835 4.032 -9.818 1.00 0.00 C ATOM 372 CD GLN B 25 10.368 3.216 -8.612 1.00 0.00 C ATOM 373 OE1 GLN B 25 9.527 3.747 -7.769 1.00 0.00 O flip ATOM 374 NE2 GLN B 25 10.773 2.084 -8.436 1.00 0.00 N flip ATOM 0 H GLN B 25 11.162 7.737 -10.031 1.00 0.00 H new ATOM 0 HA GLN B 25 10.796 5.453 -11.960 1.00 0.00 H new ATOM 0 HB2 GLN B 25 10.069 5.903 -9.050 1.00 0.00 H new ATOM 0 HB3 GLN B 25 8.921 5.016 -10.033 1.00 0.00 H new ATOM 0 HG2 GLN B 25 10.762 3.433 -10.726 1.00 0.00 H new ATOM 0 HG3 GLN B 25 11.883 4.306 -9.701 1.00 0.00 H new ATOM 0 HE21 GLN B 25 11.431 1.669 -9.096 1.00 0.00 H new ATOM 0 HE22 GLN B 25 10.455 1.548 -7.628 1.00 0.00 H new ATOM 383 N HIS B 26 8.273 6.134 -12.329 1.00 0.00 N ATOM 384 CA HIS B 26 7.034 6.760 -12.870 1.00 0.00 C ATOM 385 C HIS B 26 5.983 6.722 -11.763 1.00 0.00 C ATOM 386 O HIS B 26 5.298 5.737 -11.575 1.00 0.00 O ATOM 387 CB HIS B 26 6.541 5.960 -14.087 1.00 0.00 C ATOM 388 CG HIS B 26 7.227 6.449 -15.335 1.00 0.00 C ATOM 389 ND1 HIS B 26 6.636 7.374 -16.185 1.00 0.00 N ATOM 390 CD2 HIS B 26 8.450 6.158 -15.888 1.00 0.00 C ATOM 391 CE1 HIS B 26 7.495 7.606 -17.194 1.00 0.00 C ATOM 392 NE2 HIS B 26 8.611 6.890 -17.058 1.00 0.00 N ATOM 0 H HIS B 26 8.336 5.125 -12.461 1.00 0.00 H new ATOM 0 HA HIS B 26 7.223 7.786 -13.185 1.00 0.00 H new ATOM 0 HB2 HIS B 26 6.744 4.899 -13.942 1.00 0.00 H new ATOM 0 HB3 HIS B 26 5.461 6.067 -14.190 1.00 0.00 H new ATOM 0 HD1 HIS B 26 5.717 7.800 -16.066 1.00 0.00 H new ATOM 0 HD2 HIS B 26 9.173 5.468 -15.478 1.00 0.00 H new ATOM 0 HE1 HIS B 26 7.304 8.286 -18.011 1.00 0.00 H new ATOM 400 N LEU B 27 5.875 7.776 -11.009 1.00 0.00 N ATOM 401 CA LEU B 27 4.898 7.796 -9.887 1.00 0.00 C ATOM 402 C LEU B 27 3.520 8.223 -10.386 1.00 0.00 C ATOM 403 O LEU B 27 3.396 9.115 -11.198 1.00 0.00 O ATOM 404 CB LEU B 27 5.358 8.789 -8.821 1.00 0.00 C ATOM 405 CG LEU B 27 6.859 8.644 -8.532 1.00 0.00 C ATOM 406 CD1 LEU B 27 7.337 9.856 -7.729 1.00 0.00 C ATOM 407 CD2 LEU B 27 7.100 7.376 -7.711 1.00 0.00 C ATOM 0 H LEU B 27 6.423 8.629 -11.121 1.00 0.00 H new ATOM 0 HA LEU B 27 4.838 6.792 -9.467 1.00 0.00 H new ATOM 0 HB2 LEU B 27 5.146 9.805 -9.153 1.00 0.00 H new ATOM 0 HB3 LEU B 27 4.792 8.629 -7.903 1.00 0.00 H new ATOM 0 HG LEU B 27 7.406 8.582 -9.473 1.00 0.00 H new ATOM 0 HD11 LEU B 27 8.402 9.758 -7.521 1.00 0.00 H new ATOM 0 HD12 LEU B 27 7.162 10.765 -8.304 1.00 0.00 H new ATOM 0 HD13 LEU B 27 6.788 9.909 -6.789 1.00 0.00 H new ATOM 0 HD21 LEU B 27 8.165 7.273 -7.506 1.00 0.00 H new ATOM 0 HD22 LEU B 27 6.554 7.442 -6.770 1.00 0.00 H new ATOM 0 HD23 LEU B 27 6.753 6.508 -8.272 1.00 0.00 H new ATOM 419 N CYS B 28 2.475 7.611 -9.886 1.00 0.00 N ATOM 420 CA CYS B 28 1.102 8.001 -10.323 1.00 0.00 C ATOM 421 C CYS B 28 0.139 7.941 -9.139 1.00 0.00 C ATOM 422 O CYS B 28 -0.014 6.922 -8.496 1.00 0.00 O ATOM 423 CB CYS B 28 0.625 7.042 -11.415 1.00 0.00 C ATOM 424 SG CYS B 28 1.858 6.977 -12.739 1.00 0.00 S ATOM 0 H CYS B 28 2.515 6.861 -9.196 1.00 0.00 H new ATOM 0 HA CYS B 28 1.127 9.019 -10.712 1.00 0.00 H new ATOM 0 HB2 CYS B 28 0.470 6.047 -10.998 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -0.334 7.374 -11.812 1.00 0.00 H new ATOM 429 N GLY B 29 -0.525 9.035 -8.872 1.00 0.00 N ATOM 430 CA GLY B 29 -1.509 9.087 -7.753 1.00 0.00 C ATOM 431 C GLY B 29 -1.020 8.291 -6.540 1.00 0.00 C ATOM 432 O GLY B 29 -0.141 8.709 -5.826 1.00 0.00 O ATOM 0 H GLY B 29 -0.425 9.907 -9.391 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -1.679 10.124 -7.465 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.466 8.688 -8.090 1.00 0.00 H new ATOM 436 N SER B 30 -1.613 7.154 -6.292 1.00 0.00 N ATOM 437 CA SER B 30 -1.222 6.325 -5.110 1.00 0.00 C ATOM 438 C SER B 30 0.295 6.354 -4.885 1.00 0.00 C ATOM 439 O SER B 30 0.765 6.764 -3.842 1.00 0.00 O ATOM 440 CB SER B 30 -1.670 4.882 -5.340 1.00 0.00 C ATOM 441 OG SER B 30 -1.547 4.152 -4.126 1.00 0.00 O ATOM 0 H SER B 30 -2.360 6.758 -6.863 1.00 0.00 H new ATOM 0 HA SER B 30 -1.706 6.738 -4.225 1.00 0.00 H new ATOM 0 HB2 SER B 30 -2.703 4.861 -5.687 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.063 4.420 -6.118 1.00 0.00 H new ATOM 0 HG SER B 30 -1.835 3.227 -4.270 1.00 0.00 H new ATOM 447 N ASP B 31 1.064 5.918 -5.841 1.00 0.00 N ATOM 448 CA ASP B 31 2.544 5.920 -5.661 1.00 0.00 C ATOM 449 C ASP B 31 3.047 7.362 -5.537 1.00 0.00 C ATOM 450 O ASP B 31 3.873 7.673 -4.705 1.00 0.00 O ATOM 451 CB ASP B 31 3.199 5.243 -6.871 1.00 0.00 C ATOM 452 CG ASP B 31 2.333 4.067 -7.327 1.00 0.00 C ATOM 453 OD1 ASP B 31 2.220 3.113 -6.574 1.00 0.00 O ATOM 454 OD2 ASP B 31 1.799 4.140 -8.421 1.00 0.00 O ATOM 0 H ASP B 31 0.735 5.561 -6.738 1.00 0.00 H new ATOM 0 HA ASP B 31 2.804 5.375 -4.754 1.00 0.00 H new ATOM 0 HB2 ASP B 31 3.315 5.960 -7.684 1.00 0.00 H new ATOM 0 HB3 ASP B 31 4.198 4.893 -6.609 1.00 0.00 H new ATOM 459 N LEU B 32 2.551 8.234 -6.366 1.00 0.00 N ATOM 460 CA LEU B 32 2.981 9.663 -6.332 1.00 0.00 C ATOM 461 C LEU B 32 2.516 10.304 -5.041 1.00 0.00 C ATOM 462 O LEU B 32 3.311 10.713 -4.225 1.00 0.00 O ATOM 463 CB LEU B 32 2.354 10.354 -7.540 1.00 0.00 C ATOM 464 CG LEU B 32 2.502 11.876 -7.467 1.00 0.00 C ATOM 465 CD1 LEU B 32 3.994 12.264 -7.302 1.00 0.00 C ATOM 466 CD2 LEU B 32 1.911 12.467 -8.767 1.00 0.00 C ATOM 0 H LEU B 32 1.854 8.016 -7.078 1.00 0.00 H new ATOM 0 HA LEU B 32 4.067 9.751 -6.373 1.00 0.00 H new ATOM 0 HB2 LEU B 32 2.824 9.987 -8.453 1.00 0.00 H new ATOM 0 HB3 LEU B 32 1.297 10.094 -7.599 1.00 0.00 H new ATOM 0 HG LEU B 32 1.969 12.275 -6.604 1.00 0.00 H new ATOM 0 HD11 LEU B 32 4.084 13.349 -7.252 1.00 0.00 H new ATOM 0 HD12 LEU B 32 4.385 11.824 -6.384 1.00 0.00 H new ATOM 0 HD13 LEU B 32 4.563 11.892 -8.154 1.00 0.00 H new ATOM 0 HD21 LEU B 32 2.001 13.553 -8.747 1.00 0.00 H new ATOM 0 HD22 LEU B 32 2.455 12.074 -9.626 1.00 0.00 H new ATOM 0 HD23 LEU B 32 0.859 12.192 -8.847 1.00 0.00 H new ATOM 478 N VAL B 33 1.239 10.382 -4.845 1.00 0.00 N ATOM 479 CA VAL B 33 0.697 10.968 -3.593 1.00 0.00 C ATOM 480 C VAL B 33 1.548 10.493 -2.423 1.00 0.00 C ATOM 481 O VAL B 33 2.125 11.270 -1.689 1.00 0.00 O ATOM 482 CB VAL B 33 -0.731 10.457 -3.399 1.00 0.00 C ATOM 483 CG1 VAL B 33 -1.201 10.741 -1.960 1.00 0.00 C ATOM 484 CG2 VAL B 33 -1.644 11.143 -4.412 1.00 0.00 C ATOM 0 H VAL B 33 0.534 10.060 -5.508 1.00 0.00 H new ATOM 0 HA VAL B 33 0.707 12.057 -3.647 1.00 0.00 H new ATOM 0 HB VAL B 33 -0.765 9.379 -3.559 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.219 10.374 -1.831 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -0.541 10.236 -1.255 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -1.176 11.815 -1.774 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -2.665 10.785 -4.282 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -1.615 12.221 -4.256 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -1.305 10.913 -5.422 1.00 0.00 H new ATOM 494 N GLU B 34 1.645 9.208 -2.272 1.00 0.00 N ATOM 495 CA GLU B 34 2.482 8.660 -1.175 1.00 0.00 C ATOM 496 C GLU B 34 3.873 9.276 -1.310 1.00 0.00 C ATOM 497 O GLU B 34 4.496 9.661 -0.341 1.00 0.00 O ATOM 498 CB GLU B 34 2.569 7.137 -1.295 1.00 0.00 C ATOM 499 CG GLU B 34 1.295 6.509 -0.728 1.00 0.00 C ATOM 500 CD GLU B 34 1.294 6.642 0.797 1.00 0.00 C ATOM 501 OE1 GLU B 34 2.218 6.141 1.416 1.00 0.00 O ATOM 502 OE2 GLU B 34 0.370 7.243 1.319 1.00 0.00 O ATOM 0 H GLU B 34 1.183 8.513 -2.858 1.00 0.00 H new ATOM 0 HA GLU B 34 2.049 8.899 -0.204 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.695 6.850 -2.339 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.441 6.768 -0.755 1.00 0.00 H new ATOM 0 HG2 GLU B 34 0.417 7.001 -1.147 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.238 5.458 -1.012 1.00 0.00 H new ATOM 509 N ALA B 35 4.341 9.410 -2.524 1.00 0.00 N ATOM 510 CA ALA B 35 5.665 10.045 -2.741 1.00 0.00 C ATOM 511 C ALA B 35 5.595 11.453 -2.168 1.00 0.00 C ATOM 512 O ALA B 35 6.540 11.943 -1.603 1.00 0.00 O ATOM 513 CB ALA B 35 5.995 10.099 -4.248 1.00 0.00 C ATOM 0 H ALA B 35 3.860 9.106 -3.371 1.00 0.00 H new ATOM 0 HA ALA B 35 6.449 9.469 -2.250 1.00 0.00 H new ATOM 0 HB1 ALA B 35 6.969 10.567 -4.391 1.00 0.00 H new ATOM 0 HB2 ALA B 35 6.016 9.087 -4.652 1.00 0.00 H new ATOM 0 HB3 ALA B 35 5.233 10.681 -4.767 1.00 0.00 H new ATOM 519 N LEU B 36 4.475 12.115 -2.284 1.00 0.00 N ATOM 520 CA LEU B 36 4.396 13.477 -1.713 1.00 0.00 C ATOM 521 C LEU B 36 4.291 13.369 -0.195 1.00 0.00 C ATOM 522 O LEU B 36 5.118 13.888 0.526 1.00 0.00 O ATOM 523 CB LEU B 36 3.190 14.197 -2.271 1.00 0.00 C ATOM 524 CG LEU B 36 3.449 14.563 -3.745 1.00 0.00 C ATOM 525 CD1 LEU B 36 2.105 14.891 -4.421 1.00 0.00 C ATOM 526 CD2 LEU B 36 4.434 15.765 -3.840 1.00 0.00 C ATOM 0 H LEU B 36 3.629 11.774 -2.742 1.00 0.00 H new ATOM 0 HA LEU B 36 5.289 14.043 -1.976 1.00 0.00 H new ATOM 0 HB2 LEU B 36 2.306 13.564 -2.192 1.00 0.00 H new ATOM 0 HB3 LEU B 36 2.990 15.098 -1.691 1.00 0.00 H new ATOM 0 HG LEU B 36 3.910 13.720 -4.260 1.00 0.00 H new ATOM 0 HD11 LEU B 36 2.277 15.152 -5.465 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.449 14.022 -4.367 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.636 15.732 -3.910 1.00 0.00 H new ATOM 0 HD21 LEU B 36 4.607 16.012 -4.888 1.00 0.00 H new ATOM 0 HD22 LEU B 36 4.005 16.628 -3.330 1.00 0.00 H new ATOM 0 HD23 LEU B 36 5.380 15.498 -3.369 1.00 0.00 H new ATOM 538 N TYR B 37 3.296 12.674 0.300 1.00 0.00 N ATOM 539 CA TYR B 37 3.161 12.505 1.776 1.00 0.00 C ATOM 540 C TYR B 37 4.530 12.136 2.345 1.00 0.00 C ATOM 541 O TYR B 37 4.881 12.484 3.453 1.00 0.00 O ATOM 542 CB TYR B 37 2.172 11.382 2.068 1.00 0.00 C ATOM 543 CG TYR B 37 2.042 11.236 3.558 1.00 0.00 C ATOM 544 CD1 TYR B 37 2.987 10.497 4.275 1.00 0.00 C ATOM 545 CD2 TYR B 37 0.983 11.854 4.222 1.00 0.00 C ATOM 546 CE1 TYR B 37 2.870 10.373 5.663 1.00 0.00 C ATOM 547 CE2 TYR B 37 0.864 11.733 5.609 1.00 0.00 C ATOM 548 CZ TYR B 37 1.807 10.992 6.332 1.00 0.00 C ATOM 549 OH TYR B 37 1.689 10.873 7.701 1.00 0.00 O ATOM 0 H TYR B 37 2.573 12.218 -0.256 1.00 0.00 H new ATOM 0 HA TYR B 37 2.800 13.428 2.230 1.00 0.00 H new ATOM 0 HB2 TYR B 37 1.202 11.606 1.623 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.518 10.448 1.625 1.00 0.00 H new ATOM 0 HD1 TYR B 37 3.807 10.022 3.757 1.00 0.00 H new ATOM 0 HD2 TYR B 37 0.255 12.426 3.665 1.00 0.00 H new ATOM 0 HE1 TYR B 37 3.598 9.801 6.218 1.00 0.00 H new ATOM 0 HE2 TYR B 37 0.044 12.211 6.124 1.00 0.00 H new ATOM 0 HH TYR B 37 0.897 11.364 8.005 1.00 0.00 H new ATOM 559 N LEU B 38 5.308 11.451 1.563 1.00 0.00 N ATOM 560 CA LEU B 38 6.667 11.061 1.989 1.00 0.00 C ATOM 561 C LEU B 38 7.555 12.303 1.924 1.00 0.00 C ATOM 562 O LEU B 38 8.286 12.618 2.842 1.00 0.00 O ATOM 563 CB LEU B 38 7.166 9.994 1.007 1.00 0.00 C ATOM 564 CG LEU B 38 8.583 9.513 1.385 1.00 0.00 C ATOM 565 CD1 LEU B 38 8.778 8.067 0.909 1.00 0.00 C ATOM 566 CD2 LEU B 38 9.658 10.404 0.730 1.00 0.00 C ATOM 0 H LEU B 38 5.050 11.140 0.626 1.00 0.00 H new ATOM 0 HA LEU B 38 6.681 10.663 3.004 1.00 0.00 H new ATOM 0 HB2 LEU B 38 6.479 9.147 1.005 1.00 0.00 H new ATOM 0 HB3 LEU B 38 7.174 10.401 -0.004 1.00 0.00 H new ATOM 0 HG LEU B 38 8.687 9.571 2.468 1.00 0.00 H new ATOM 0 HD11 LEU B 38 9.779 7.728 1.176 1.00 0.00 H new ATOM 0 HD12 LEU B 38 8.038 7.424 1.385 1.00 0.00 H new ATOM 0 HD13 LEU B 38 8.656 8.021 -0.173 1.00 0.00 H new ATOM 0 HD21 LEU B 38 10.648 10.046 1.011 1.00 0.00 H new ATOM 0 HD22 LEU B 38 9.552 10.365 -0.354 1.00 0.00 H new ATOM 0 HD23 LEU B 38 9.535 11.432 1.070 1.00 0.00 H new ATOM 578 N VAL B 39 7.481 13.006 0.831 1.00 0.00 N ATOM 579 CA VAL B 39 8.296 14.241 0.649 1.00 0.00 C ATOM 580 C VAL B 39 7.714 15.379 1.500 1.00 0.00 C ATOM 581 O VAL B 39 8.373 15.940 2.353 1.00 0.00 O ATOM 582 CB VAL B 39 8.237 14.632 -0.840 1.00 0.00 C ATOM 583 CG1 VAL B 39 8.715 16.066 -1.048 1.00 0.00 C ATOM 584 CG2 VAL B 39 9.108 13.681 -1.660 1.00 0.00 C ATOM 0 H VAL B 39 6.880 12.774 0.041 1.00 0.00 H new ATOM 0 HA VAL B 39 9.326 14.063 0.959 1.00 0.00 H new ATOM 0 HB VAL B 39 7.201 14.560 -1.170 1.00 0.00 H new ATOM 0 HG11 VAL B 39 8.663 16.317 -2.108 1.00 0.00 H new ATOM 0 HG12 VAL B 39 8.079 16.747 -0.483 1.00 0.00 H new ATOM 0 HG13 VAL B 39 9.745 16.160 -0.703 1.00 0.00 H new ATOM 0 HG21 VAL B 39 9.063 13.962 -2.712 1.00 0.00 H new ATOM 0 HG22 VAL B 39 10.139 13.741 -1.312 1.00 0.00 H new ATOM 0 HG23 VAL B 39 8.744 12.660 -1.541 1.00 0.00 H new ATOM 594 N CYS B 40 6.496 15.742 1.228 1.00 0.00 N ATOM 595 CA CYS B 40 5.843 16.868 1.953 1.00 0.00 C ATOM 596 C CYS B 40 5.580 16.530 3.422 1.00 0.00 C ATOM 597 O CYS B 40 5.866 17.313 4.306 1.00 0.00 O ATOM 598 CB CYS B 40 4.516 17.118 1.263 1.00 0.00 C ATOM 599 SG CYS B 40 4.812 17.207 -0.515 1.00 0.00 S ATOM 0 H CYS B 40 5.912 15.298 0.520 1.00 0.00 H new ATOM 0 HA CYS B 40 6.497 17.740 1.933 1.00 0.00 H new ATOM 0 HB2 CYS B 40 3.812 16.318 1.491 1.00 0.00 H new ATOM 0 HB3 CYS B 40 4.070 18.046 1.621 1.00 0.00 H new ATOM 604 N GLY B 41 5.033 15.383 3.693 1.00 0.00 N ATOM 605 CA GLY B 41 4.749 15.017 5.108 1.00 0.00 C ATOM 606 C GLY B 41 3.719 15.974 5.714 1.00 0.00 C ATOM 607 O GLY B 41 2.584 16.037 5.286 1.00 0.00 O ATOM 0 H GLY B 41 4.770 14.683 3.000 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.376 13.994 5.157 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.670 15.049 5.690 1.00 0.00 H new ATOM 611 N GLU B 42 4.102 16.698 6.730 1.00 0.00 N ATOM 612 CA GLU B 42 3.150 17.632 7.402 1.00 0.00 C ATOM 613 C GLU B 42 2.671 18.724 6.447 1.00 0.00 C ATOM 614 O GLU B 42 1.508 19.074 6.432 1.00 0.00 O ATOM 615 CB GLU B 42 3.858 18.294 8.588 1.00 0.00 C ATOM 616 CG GLU B 42 2.897 19.243 9.317 1.00 0.00 C ATOM 617 CD GLU B 42 1.737 18.442 9.910 1.00 0.00 C ATOM 618 OE1 GLU B 42 1.908 17.251 10.112 1.00 0.00 O ATOM 619 OE2 GLU B 42 0.697 19.032 10.151 1.00 0.00 O ATOM 0 H GLU B 42 5.041 16.683 7.128 1.00 0.00 H new ATOM 0 HA GLU B 42 2.285 17.058 7.733 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.219 17.531 9.277 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.730 18.846 8.238 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.426 19.776 10.107 1.00 0.00 H new ATOM 0 HG3 GLU B 42 2.517 19.994 8.625 1.00 0.00 H new ATOM 626 N ARG B 43 3.551 19.301 5.687 1.00 0.00 N ATOM 627 CA ARG B 43 3.122 20.403 4.789 1.00 0.00 C ATOM 628 C ARG B 43 1.905 19.983 3.962 1.00 0.00 C ATOM 629 O ARG B 43 1.268 20.806 3.337 1.00 0.00 O ATOM 630 CB ARG B 43 4.263 20.794 3.839 1.00 0.00 C ATOM 631 CG ARG B 43 5.604 20.677 4.549 1.00 0.00 C ATOM 632 CD ARG B 43 6.712 21.308 3.679 1.00 0.00 C ATOM 633 NE ARG B 43 7.570 20.220 3.132 1.00 0.00 N ATOM 634 CZ ARG B 43 8.453 20.482 2.208 1.00 0.00 C ATOM 635 NH1 ARG B 43 8.607 21.705 1.779 1.00 0.00 N ATOM 636 NH2 ARG B 43 9.183 19.521 1.711 1.00 0.00 N ATOM 0 H ARG B 43 4.542 19.061 5.647 1.00 0.00 H new ATOM 0 HA ARG B 43 2.856 21.258 5.411 1.00 0.00 H new ATOM 0 HB2 ARG B 43 4.251 20.149 2.961 1.00 0.00 H new ATOM 0 HB3 ARG B 43 4.118 21.815 3.486 1.00 0.00 H new ATOM 0 HG2 ARG B 43 5.559 21.178 5.516 1.00 0.00 H new ATOM 0 HG3 ARG B 43 5.833 19.629 4.743 1.00 0.00 H new ATOM 0 HD2 ARG B 43 6.271 21.886 2.867 1.00 0.00 H new ATOM 0 HD3 ARG B 43 7.311 21.999 4.273 1.00 0.00 H new ATOM 0 HE ARG B 43 7.467 19.267 3.481 1.00 0.00 H new ATOM 0 HH11 ARG B 43 8.037 22.457 2.166 1.00 0.00 H new ATOM 0 HH12 ARG B 43 9.298 21.909 1.057 1.00 0.00 H new ATOM 0 HH21 ARG B 43 9.063 18.565 2.045 1.00 0.00 H new ATOM 0 HH22 ARG B 43 9.873 19.726 0.989 1.00 0.00 H new ATOM 650 N GLY B 44 1.585 18.720 3.917 1.00 0.00 N ATOM 651 CA GLY B 44 0.424 18.307 3.081 1.00 0.00 C ATOM 652 C GLY B 44 0.824 18.520 1.623 1.00 0.00 C ATOM 653 O GLY B 44 1.959 18.833 1.340 1.00 0.00 O ATOM 0 H GLY B 44 2.066 17.969 4.412 1.00 0.00 H new ATOM 0 HA2 GLY B 44 0.171 17.263 3.262 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -0.459 18.897 3.329 1.00 0.00 H new ATOM 657 N PHE B 45 -0.061 18.356 0.685 1.00 0.00 N ATOM 658 CA PHE B 45 0.371 18.557 -0.727 1.00 0.00 C ATOM 659 C PHE B 45 -0.845 18.584 -1.674 1.00 0.00 C ATOM 660 O PHE B 45 -1.947 18.252 -1.268 1.00 0.00 O ATOM 661 CB PHE B 45 1.277 17.394 -1.102 1.00 0.00 C ATOM 662 CG PHE B 45 0.628 16.099 -0.696 1.00 0.00 C ATOM 663 CD1 PHE B 45 -0.255 15.462 -1.561 1.00 0.00 C ATOM 664 CD2 PHE B 45 0.921 15.536 0.546 1.00 0.00 C ATOM 665 CE1 PHE B 45 -0.850 14.250 -1.186 1.00 0.00 C ATOM 666 CE2 PHE B 45 0.330 14.329 0.926 1.00 0.00 C ATOM 667 CZ PHE B 45 -0.553 13.684 0.061 1.00 0.00 C ATOM 0 H PHE B 45 -1.038 18.099 0.824 1.00 0.00 H new ATOM 0 HA PHE B 45 0.893 19.509 -0.821 1.00 0.00 H new ATOM 0 HB2 PHE B 45 1.465 17.398 -2.176 1.00 0.00 H new ATOM 0 HB3 PHE B 45 2.243 17.499 -0.609 1.00 0.00 H new ATOM 0 HD1 PHE B 45 -0.482 15.901 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE B 45 1.606 16.035 1.215 1.00 0.00 H new ATOM 0 HE1 PHE B 45 -1.536 13.753 -1.856 1.00 0.00 H new ATOM 0 HE2 PHE B 45 0.557 13.896 1.889 1.00 0.00 H new ATOM 0 HZ PHE B 45 -1.008 12.749 0.352 1.00 0.00 H new