USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 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 -170:sc= -0.0789 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -0.0428 F(o=-0.9,f=-0.12) USER MOD Set 2.1: A 5 GLN : amide:sc= -3.25! C(o=-3.3!,f=-4.4!) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.532 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= -0.553 X(o=-0.55,f=-0.12) USER MOD Single : A 21 ASN : amide:sc= -0.915 X(o=-0.92,f=-0.91) USER MOD Single : B 24 ASN :FLIP amide:sc= -0.0837 F(o=-0.88,f=-0.084) USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : B 26 HIS : no HE2:sc= 1.17 K(o=1.2,f=-3.6!) 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 1.093 18.257 -10.319 1.00 0.00 N ATOM 11 CA ILE A 2 2.229 17.338 -10.029 1.00 0.00 C ATOM 12 C ILE A 2 2.064 16.042 -10.833 1.00 0.00 C ATOM 13 O ILE A 2 3.023 15.396 -11.189 1.00 0.00 O ATOM 14 CB ILE A 2 2.254 17.030 -8.520 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.344 15.980 -8.210 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.875 16.523 -8.065 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.399 15.700 -6.715 1.00 0.00 C ATOM 0 HA ILE A 2 3.169 17.809 -10.316 1.00 0.00 H new ATOM 0 HB ILE A 2 2.488 17.944 -7.974 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.135 15.058 -8.752 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.313 16.340 -8.555 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.901 16.307 -6.997 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.123 17.287 -8.263 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.622 15.615 -8.612 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.172 14.958 -6.512 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.631 16.621 -6.181 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.434 15.320 -6.380 1.00 0.00 H new ATOM 29 N VAL A 3 0.856 15.651 -11.110 1.00 0.00 N ATOM 30 CA VAL A 3 0.632 14.391 -11.869 1.00 0.00 C ATOM 31 C VAL A 3 1.311 14.452 -13.245 1.00 0.00 C ATOM 32 O VAL A 3 2.025 13.553 -13.629 1.00 0.00 O ATOM 33 CB VAL A 3 -0.875 14.189 -12.028 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.151 12.917 -12.825 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.504 14.061 -10.639 1.00 0.00 C ATOM 0 H VAL A 3 0.008 16.151 -10.843 1.00 0.00 H new ATOM 0 HA VAL A 3 1.068 13.553 -11.325 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.302 15.040 -12.559 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.227 12.782 -12.933 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.695 13.000 -13.812 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.728 12.060 -12.300 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.580 13.916 -10.739 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.070 13.207 -10.120 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.311 14.969 -10.067 1.00 0.00 H new ATOM 45 N GLU A 4 1.089 15.488 -13.997 1.00 0.00 N ATOM 46 CA GLU A 4 1.719 15.570 -15.350 1.00 0.00 C ATOM 47 C GLU A 4 3.227 15.315 -15.272 1.00 0.00 C ATOM 48 O GLU A 4 3.744 14.396 -15.871 1.00 0.00 O ATOM 49 CB GLU A 4 1.488 16.972 -15.929 1.00 0.00 C ATOM 50 CG GLU A 4 2.329 17.169 -17.206 1.00 0.00 C ATOM 51 CD GLU A 4 1.692 18.245 -18.092 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.179 19.208 -17.546 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.728 18.086 -19.301 1.00 0.00 O ATOM 0 H GLU A 4 0.502 16.282 -13.740 1.00 0.00 H new ATOM 0 HA GLU A 4 1.266 14.809 -15.986 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.431 17.109 -16.157 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.755 17.727 -15.189 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.346 17.460 -16.941 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.399 16.229 -17.754 1.00 0.00 H new ATOM 60 N GLN A 5 3.943 16.147 -14.580 1.00 0.00 N ATOM 61 CA GLN A 5 5.420 15.976 -14.523 1.00 0.00 C ATOM 62 C GLN A 5 5.818 14.622 -13.918 1.00 0.00 C ATOM 63 O GLN A 5 6.767 14.005 -14.354 1.00 0.00 O ATOM 64 CB GLN A 5 6.032 17.099 -13.679 1.00 0.00 C ATOM 65 CG GLN A 5 5.803 18.454 -14.361 1.00 0.00 C ATOM 66 CD GLN A 5 4.366 18.914 -14.123 0.50 0.00 C ATOM 67 OE1 GLN A 5 3.631 19.163 -15.058 0.50 0.00 O ATOM 68 NE2 GLN A 5 3.934 19.039 -12.902 0.50 0.00 N ATOM 0 H GLN A 5 3.574 16.937 -14.051 1.00 0.00 H new ATOM 0 HA GLN A 5 5.797 16.014 -15.545 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.585 17.103 -12.685 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.100 16.925 -13.547 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.501 19.193 -13.968 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.996 18.371 -15.431 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.552 18.830 -12.118 0.50 0.00 H new ATOM 0 HE22 GLN A 5 2.977 19.346 -12.729 0.50 0.00 H new ATOM 77 N CYS A 6 5.141 14.179 -12.895 1.00 0.00 N ATOM 78 CA CYS A 6 5.519 12.885 -12.234 1.00 0.00 C ATOM 79 C CYS A 6 4.863 11.675 -12.916 1.00 0.00 C ATOM 80 O CYS A 6 5.496 10.663 -13.141 1.00 0.00 O ATOM 81 CB CYS A 6 5.073 12.957 -10.774 1.00 0.00 C ATOM 82 SG CYS A 6 5.354 14.634 -10.181 1.00 0.00 S ATOM 0 H CYS A 6 4.339 14.655 -12.483 1.00 0.00 H new ATOM 0 HA CYS A 6 6.598 12.750 -12.313 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.019 12.694 -10.685 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.632 12.242 -10.170 1.00 0.00 H new ATOM 87 N CYS A 7 3.596 11.748 -13.205 1.00 0.00 N ATOM 88 CA CYS A 7 2.908 10.580 -13.830 1.00 0.00 C ATOM 89 C CYS A 7 3.133 10.555 -15.348 1.00 0.00 C ATOM 90 O CYS A 7 3.564 9.560 -15.896 1.00 0.00 O ATOM 91 CB CYS A 7 1.413 10.668 -13.526 1.00 0.00 C ATOM 92 SG CYS A 7 0.590 9.150 -14.070 1.00 0.00 S ATOM 0 H CYS A 7 3.005 12.563 -13.037 1.00 0.00 H new ATOM 0 HA CYS A 7 3.322 9.661 -13.416 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.257 10.815 -12.457 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.979 11.530 -14.033 1.00 0.00 H new ATOM 97 N THR A 8 2.850 11.627 -16.036 1.00 0.00 N ATOM 98 CA THR A 8 3.059 11.627 -17.515 1.00 0.00 C ATOM 99 C THR A 8 4.561 11.636 -17.804 1.00 0.00 C ATOM 100 O THR A 8 5.019 11.135 -18.811 1.00 0.00 O ATOM 101 CB THR A 8 2.402 12.869 -18.129 1.00 0.00 C ATOM 102 OG1 THR A 8 1.131 13.073 -17.530 1.00 0.00 O ATOM 103 CG2 THR A 8 2.227 12.667 -19.632 1.00 0.00 C ATOM 0 H THR A 8 2.486 12.496 -15.645 1.00 0.00 H new ATOM 0 HA THR A 8 2.608 10.737 -17.952 1.00 0.00 H new ATOM 0 HB THR A 8 3.035 13.739 -17.952 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.710 13.867 -17.919 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.760 13.551 -20.066 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.202 12.508 -20.094 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.594 11.798 -19.811 1.00 0.00 H new ATOM 111 N SER A 9 5.326 12.198 -16.909 1.00 0.00 N ATOM 112 CA SER A 9 6.808 12.253 -17.080 1.00 0.00 C ATOM 113 C SER A 9 7.442 11.885 -15.743 1.00 0.00 C ATOM 114 O SER A 9 6.754 11.720 -14.761 1.00 0.00 O ATOM 115 CB SER A 9 7.226 13.670 -17.467 1.00 0.00 C ATOM 116 OG SER A 9 6.724 13.973 -18.762 1.00 0.00 O ATOM 0 H SER A 9 4.982 12.629 -16.051 1.00 0.00 H new ATOM 0 HA SER A 9 7.129 11.565 -17.862 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.843 14.386 -16.740 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.313 13.756 -17.457 1.00 0.00 H new ATOM 0 HG SER A 9 6.990 14.883 -19.011 1.00 0.00 H new ATOM 122 N ILE A 10 8.736 11.753 -15.676 1.00 0.00 N ATOM 123 CA ILE A 10 9.365 11.402 -14.366 1.00 0.00 C ATOM 124 C ILE A 10 9.622 12.690 -13.583 1.00 0.00 C ATOM 125 O ILE A 10 10.167 13.646 -14.097 1.00 0.00 O ATOM 126 CB ILE A 10 10.681 10.643 -14.590 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.401 9.408 -15.474 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.255 10.202 -13.230 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.530 8.376 -15.342 1.00 0.00 C ATOM 0 H ILE A 10 9.381 11.870 -16.457 1.00 0.00 H new ATOM 0 HA ILE A 10 8.694 10.755 -13.800 1.00 0.00 H new ATOM 0 HB ILE A 10 11.406 11.287 -15.087 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.453 8.955 -15.184 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.303 9.715 -16.515 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.189 9.663 -13.387 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.442 11.080 -12.612 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.540 9.550 -12.727 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.311 7.515 -15.973 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.472 8.826 -15.655 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.609 8.054 -14.304 1.00 0.00 H new ATOM 141 N CYS A 11 9.223 12.721 -12.339 1.00 0.00 N ATOM 142 CA CYS A 11 9.427 13.944 -11.507 1.00 0.00 C ATOM 143 C CYS A 11 10.731 13.829 -10.725 1.00 0.00 C ATOM 144 O CYS A 11 11.504 12.905 -10.885 1.00 0.00 O ATOM 145 CB CYS A 11 8.262 14.082 -10.509 1.00 0.00 C ATOM 146 SG CYS A 11 7.012 15.204 -11.167 1.00 0.00 S ATOM 0 H CYS A 11 8.762 11.947 -11.860 1.00 0.00 H new ATOM 0 HA CYS A 11 9.468 14.815 -12.160 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.820 13.104 -10.317 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.633 14.457 -9.555 1.00 0.00 H new ATOM 151 N SER A 12 10.947 14.772 -9.858 1.00 0.00 N ATOM 152 CA SER A 12 12.158 14.778 -9.005 1.00 0.00 C ATOM 153 C SER A 12 11.724 15.188 -7.597 1.00 0.00 C ATOM 154 O SER A 12 10.757 15.895 -7.414 1.00 0.00 O ATOM 155 CB SER A 12 13.179 15.782 -9.581 1.00 0.00 C ATOM 156 OG SER A 12 12.599 16.442 -10.699 1.00 0.00 O ATOM 0 H SER A 12 10.317 15.559 -9.702 1.00 0.00 H new ATOM 0 HA SER A 12 12.630 13.796 -8.975 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.462 16.509 -8.820 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.089 15.263 -9.881 1.00 0.00 H new ATOM 0 HG SER A 12 13.287 16.962 -11.165 1.00 0.00 H new ATOM 162 N LEU A 13 12.435 14.749 -6.611 1.00 0.00 N ATOM 163 CA LEU A 13 12.099 15.103 -5.206 1.00 0.00 C ATOM 164 C LEU A 13 11.731 16.578 -5.128 1.00 0.00 C ATOM 165 O LEU A 13 10.642 16.954 -4.753 1.00 0.00 O ATOM 166 CB LEU A 13 13.353 14.864 -4.370 1.00 0.00 C ATOM 167 CG LEU A 13 13.204 15.476 -2.976 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.864 15.058 -2.373 1.00 0.00 C ATOM 169 CD2 LEU A 13 14.332 14.970 -2.090 1.00 0.00 C ATOM 0 H LEU A 13 13.252 14.148 -6.715 1.00 0.00 H new ATOM 0 HA LEU A 13 11.261 14.506 -4.847 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.539 13.793 -4.284 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.218 15.298 -4.872 1.00 0.00 H new ATOM 0 HG LEU A 13 13.245 16.563 -3.047 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.760 15.495 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.053 15.409 -3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.822 13.971 -2.297 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.234 15.401 -1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.281 13.883 -2.021 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.291 15.262 -2.519 1.00 0.00 H new ATOM 181 N TYR A 14 12.660 17.397 -5.486 1.00 0.00 N ATOM 182 CA TYR A 14 12.447 18.872 -5.461 1.00 0.00 C ATOM 183 C TYR A 14 11.107 19.185 -6.103 1.00 0.00 C ATOM 184 O TYR A 14 10.313 19.943 -5.582 1.00 0.00 O ATOM 185 CB TYR A 14 13.580 19.541 -6.231 1.00 0.00 C ATOM 186 CG TYR A 14 14.852 18.779 -5.948 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.435 18.821 -4.676 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.432 18.021 -6.955 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.607 18.099 -4.423 1.00 0.00 C ATOM 190 CE2 TYR A 14 16.599 17.300 -6.711 1.00 0.00 C ATOM 191 CZ TYR A 14 17.191 17.336 -5.443 1.00 0.00 C ATOM 192 OH TYR A 14 18.347 16.623 -5.198 1.00 0.00 O ATOM 0 H TYR A 14 13.585 17.108 -5.805 1.00 0.00 H new ATOM 0 HA TYR A 14 12.443 19.246 -4.437 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.366 19.541 -7.300 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.684 20.582 -5.927 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.982 19.409 -3.892 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.976 17.990 -7.934 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.061 18.130 -3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.047 16.714 -7.500 1.00 0.00 H new ATOM 0 HH TYR A 14 18.617 16.148 -6.012 1.00 0.00 H new ATOM 202 N GLN A 15 10.835 18.577 -7.216 1.00 0.00 N ATOM 203 CA GLN A 15 9.524 18.815 -7.865 1.00 0.00 C ATOM 204 C GLN A 15 8.452 18.276 -6.931 1.00 0.00 C ATOM 205 O GLN A 15 7.374 18.816 -6.838 1.00 0.00 O ATOM 206 CB GLN A 15 9.459 18.103 -9.219 1.00 0.00 C ATOM 207 CG GLN A 15 10.334 18.843 -10.230 1.00 0.00 C ATOM 208 CD GLN A 15 10.042 18.312 -11.621 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.812 18.282 -12.023 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 10.936 17.923 -12.346 1.00 0.00 N flip ATOM 0 H GLN A 15 11.457 17.931 -7.702 1.00 0.00 H new ATOM 0 HA GLN A 15 9.375 19.879 -8.047 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.798 17.072 -9.116 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.429 18.066 -9.573 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.135 19.914 -10.187 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.388 18.704 -9.988 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.903 17.950 -12.023 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.720 17.570 -13.278 1.00 0.00 H new ATOM 219 N LEU A 16 8.749 17.234 -6.200 1.00 0.00 N ATOM 220 CA LEU A 16 7.728 16.706 -5.250 1.00 0.00 C ATOM 221 C LEU A 16 7.636 17.664 -4.072 1.00 0.00 C ATOM 222 O LEU A 16 6.587 17.867 -3.492 1.00 0.00 O ATOM 223 CB LEU A 16 8.128 15.304 -4.738 1.00 0.00 C ATOM 224 CG LEU A 16 7.286 14.215 -5.408 1.00 0.00 C ATOM 225 CD1 LEU A 16 7.630 14.147 -6.888 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.578 12.864 -4.747 1.00 0.00 C ATOM 0 H LEU A 16 9.638 16.734 -6.218 1.00 0.00 H new ATOM 0 HA LEU A 16 6.768 16.623 -5.760 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.185 15.127 -4.939 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.997 15.257 -3.657 1.00 0.00 H new ATOM 0 HG LEU A 16 6.228 14.451 -5.294 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.031 13.372 -7.366 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.418 15.109 -7.355 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.688 13.912 -7.005 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.979 12.089 -5.224 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.636 12.625 -4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.328 12.916 -3.687 1.00 0.00 H new ATOM 238 N GLU A 17 8.739 18.233 -3.705 1.00 0.00 N ATOM 239 CA GLU A 17 8.751 19.154 -2.560 1.00 0.00 C ATOM 240 C GLU A 17 7.912 20.383 -2.861 1.00 0.00 C ATOM 241 O GLU A 17 7.237 20.929 -2.011 1.00 0.00 O ATOM 242 CB GLU A 17 10.176 19.606 -2.306 1.00 0.00 C ATOM 243 CG GLU A 17 11.071 18.412 -1.926 1.00 0.00 C ATOM 244 CD GLU A 17 12.231 18.886 -1.043 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.250 19.270 -1.594 1.00 0.00 O ATOM 246 OE2 GLU A 17 12.079 18.856 0.167 1.00 0.00 O ATOM 0 H GLU A 17 9.642 18.095 -4.158 1.00 0.00 H new ATOM 0 HA GLU A 17 8.344 18.638 -1.690 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.572 20.093 -3.197 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.190 20.346 -1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.484 17.661 -1.397 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.459 17.937 -2.827 1.00 0.00 H new ATOM 253 N ASN A 18 7.979 20.822 -4.068 1.00 0.00 N ATOM 254 CA ASN A 18 7.225 22.034 -4.484 1.00 0.00 C ATOM 255 C ASN A 18 5.771 21.929 -4.029 1.00 0.00 C ATOM 256 O ASN A 18 5.131 22.904 -3.690 1.00 0.00 O ATOM 257 CB ASN A 18 7.266 22.109 -6.024 1.00 0.00 C ATOM 258 CG ASN A 18 8.334 23.105 -6.491 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.312 24.260 -6.115 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.274 22.700 -7.302 1.00 0.00 N ATOM 0 H ASN A 18 8.534 20.390 -4.807 1.00 0.00 H new ATOM 0 HA ASN A 18 7.670 22.923 -4.036 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.478 21.122 -6.435 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.290 22.410 -6.404 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.990 23.353 -7.620 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.292 21.730 -7.618 1.00 0.00 H new ATOM 267 N TYR A 19 5.244 20.756 -4.086 1.00 0.00 N ATOM 268 CA TYR A 19 3.814 20.542 -3.736 1.00 0.00 C ATOM 269 C TYR A 19 3.607 20.272 -2.246 1.00 0.00 C ATOM 270 O TYR A 19 2.503 20.020 -1.823 1.00 0.00 O ATOM 271 CB TYR A 19 3.324 19.354 -4.547 1.00 0.00 C ATOM 272 CG TYR A 19 3.750 19.551 -5.985 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.263 20.637 -6.709 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.639 18.661 -6.584 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.661 20.838 -8.036 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.043 18.856 -7.913 1.00 0.00 C ATOM 277 CZ TYR A 19 4.554 19.947 -8.638 1.00 0.00 C ATOM 278 OH TYR A 19 4.950 20.141 -9.946 1.00 0.00 O ATOM 0 H TYR A 19 5.746 19.913 -4.365 1.00 0.00 H new ATOM 0 HA TYR A 19 3.254 21.449 -3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.740 18.427 -4.152 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.239 19.271 -4.481 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.575 21.327 -6.244 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.018 17.819 -6.024 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.279 21.680 -8.594 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.731 18.164 -8.376 1.00 0.00 H new ATOM 0 HH TYR A 19 5.573 19.431 -10.208 1.00 0.00 H new ATOM 288 N CYS A 20 4.618 20.315 -1.429 1.00 0.00 N ATOM 289 CA CYS A 20 4.358 20.060 0.014 1.00 0.00 C ATOM 290 C CYS A 20 3.702 21.283 0.644 1.00 0.00 C ATOM 291 O CYS A 20 4.320 22.028 1.377 1.00 0.00 O ATOM 292 CB CYS A 20 5.642 19.778 0.746 1.00 0.00 C ATOM 293 SG CYS A 20 6.481 18.389 -0.030 1.00 0.00 S ATOM 0 H CYS A 20 5.586 20.509 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 20 3.700 19.194 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.283 20.659 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.435 19.553 1.792 1.00 0.00 H new ATOM 298 N ASN A 21 2.453 21.482 0.366 1.00 0.00 N ATOM 299 CA ASN A 21 1.726 22.643 0.944 1.00 0.00 C ATOM 300 C ASN A 21 2.507 23.930 0.659 1.00 0.00 C ATOM 301 O ASN A 21 2.033 24.986 1.045 1.00 0.00 O ATOM 302 CB ASN A 21 1.577 22.441 2.455 1.00 0.00 C ATOM 303 CG ASN A 21 1.029 23.716 3.102 1.00 0.00 C ATOM 304 OD1 ASN A 21 1.675 24.311 3.941 1.00 0.00 O ATOM 305 ND2 ASN A 21 -0.144 24.162 2.744 1.00 0.00 N ATOM 306 OXT ASN A 21 3.564 23.838 0.057 1.00 0.00 O ATOM 0 H ASN A 21 1.894 20.885 -0.244 1.00 0.00 H new ATOM 0 HA ASN A 21 0.737 22.723 0.492 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.906 21.605 2.654 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.542 22.187 2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.518 25.010 3.169 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.686 23.662 2.039 1.00 0.00 H new ATOM 314 N PHE B 22 16.755 10.270 -4.397 1.00 0.00 N ATOM 315 CA PHE B 22 15.323 9.899 -4.580 1.00 0.00 C ATOM 316 C PHE B 22 15.218 8.853 -5.697 1.00 0.00 C ATOM 317 O PHE B 22 16.171 8.159 -5.993 1.00 0.00 O ATOM 318 CB PHE B 22 14.520 11.160 -4.944 1.00 0.00 C ATOM 319 CG PHE B 22 13.071 11.007 -4.519 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.734 11.065 -3.162 1.00 0.00 C ATOM 321 CD2 PHE B 22 12.068 10.813 -5.480 1.00 0.00 C ATOM 322 CE1 PHE B 22 11.398 10.931 -2.765 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.731 10.678 -5.081 1.00 0.00 C ATOM 324 CZ PHE B 22 10.396 10.737 -3.723 1.00 0.00 C ATOM 0 HA PHE B 22 14.918 9.477 -3.660 1.00 0.00 H new ATOM 0 HB2 PHE B 22 14.958 12.031 -4.457 1.00 0.00 H new ATOM 0 HB3 PHE B 22 14.574 11.335 -6.018 1.00 0.00 H new ATOM 0 HD1 PHE B 22 13.505 11.213 -2.420 1.00 0.00 H new ATOM 0 HD2 PHE B 22 12.326 10.768 -6.528 1.00 0.00 H new ATOM 0 HE1 PHE B 22 11.140 10.977 -1.717 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.959 10.528 -5.821 1.00 0.00 H new ATOM 0 HZ PHE B 22 9.366 10.633 -3.415 1.00 0.00 H new ATOM 336 N VAL B 23 14.066 8.729 -6.311 1.00 0.00 N ATOM 337 CA VAL B 23 13.882 7.721 -7.406 1.00 0.00 C ATOM 338 C VAL B 23 13.469 8.424 -8.700 1.00 0.00 C ATOM 339 O VAL B 23 13.058 9.567 -8.701 1.00 0.00 O ATOM 340 CB VAL B 23 12.787 6.737 -7.001 1.00 0.00 C ATOM 341 CG1 VAL B 23 11.531 7.517 -6.636 1.00 0.00 C ATOM 342 CG2 VAL B 23 12.480 5.787 -8.167 1.00 0.00 C ATOM 0 H VAL B 23 13.238 9.287 -6.100 1.00 0.00 H new ATOM 0 HA VAL B 23 14.821 7.192 -7.568 1.00 0.00 H new ATOM 0 HB VAL B 23 13.122 6.151 -6.145 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.743 6.822 -6.345 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.748 8.188 -5.805 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.202 8.100 -7.496 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.698 5.088 -7.871 1.00 0.00 H new ATOM 0 HG22 VAL B 23 12.143 6.365 -9.028 1.00 0.00 H new ATOM 0 HG23 VAL B 23 13.381 5.233 -8.432 1.00 0.00 H new ATOM 352 N ASN B 24 13.567 7.725 -9.800 1.00 0.00 N ATOM 353 CA ASN B 24 13.178 8.295 -11.125 1.00 0.00 C ATOM 354 C ASN B 24 12.124 7.376 -11.741 1.00 0.00 C ATOM 355 O ASN B 24 12.392 6.647 -12.675 1.00 0.00 O ATOM 356 CB ASN B 24 14.411 8.346 -12.031 1.00 0.00 C ATOM 357 CG ASN B 24 15.272 9.556 -11.659 1.00 0.00 C ATOM 358 OD1 ASN B 24 14.694 10.695 -11.391 1.00 0.00 O flip ATOM 359 ND2 ASN B 24 16.482 9.463 -11.611 1.00 0.00 N flip ATOM 0 H ASN B 24 13.907 6.764 -9.837 1.00 0.00 H new ATOM 0 HA ASN B 24 12.779 9.303 -11.010 1.00 0.00 H new ATOM 0 HB2 ASN B 24 14.990 7.429 -11.926 1.00 0.00 H new ATOM 0 HB3 ASN B 24 14.105 8.412 -13.075 1.00 0.00 H new ATOM 0 HD21 ASN B 24 16.934 8.573 -11.820 1.00 0.00 H new ATOM 0 HD22 ASN B 24 17.046 10.275 -11.361 1.00 0.00 H new ATOM 366 N GLN B 25 10.932 7.388 -11.196 1.00 0.00 N ATOM 367 CA GLN B 25 9.840 6.500 -11.707 1.00 0.00 C ATOM 368 C GLN B 25 8.640 7.343 -12.146 1.00 0.00 C ATOM 369 O GLN B 25 8.556 8.526 -11.881 1.00 0.00 O ATOM 370 CB GLN B 25 9.406 5.565 -10.556 1.00 0.00 C ATOM 371 CG GLN B 25 10.202 4.254 -10.602 1.00 0.00 C ATOM 372 CD GLN B 25 9.671 3.297 -9.534 1.00 0.00 C ATOM 373 OE1 GLN B 25 8.660 3.660 -8.794 1.00 0.00 O flip ATOM 374 NE2 GLN B 25 10.181 2.206 -9.371 1.00 0.00 N flip ATOM 0 H GLN B 25 10.666 7.982 -10.410 1.00 0.00 H new ATOM 0 HA GLN B 25 10.198 5.925 -12.561 1.00 0.00 H new ATOM 0 HB2 GLN B 25 9.564 6.060 -9.598 1.00 0.00 H new ATOM 0 HB3 GLN B 25 8.340 5.353 -10.634 1.00 0.00 H new ATOM 0 HG2 GLN B 25 10.116 3.799 -11.589 1.00 0.00 H new ATOM 0 HG3 GLN B 25 11.260 4.453 -10.434 1.00 0.00 H new ATOM 0 HE21 GLN B 25 10.972 1.921 -9.949 1.00 0.00 H new ATOM 0 HE22 GLN B 25 9.818 1.575 -8.656 1.00 0.00 H new ATOM 383 N HIS B 26 7.695 6.713 -12.788 1.00 0.00 N ATOM 384 CA HIS B 26 6.465 7.427 -13.226 1.00 0.00 C ATOM 385 C HIS B 26 5.459 7.327 -12.082 1.00 0.00 C ATOM 386 O HIS B 26 4.717 6.372 -11.976 1.00 0.00 O ATOM 387 CB HIS B 26 5.899 6.747 -14.483 1.00 0.00 C ATOM 388 CG HIS B 26 6.579 7.292 -15.710 1.00 0.00 C ATOM 389 ND1 HIS B 26 6.018 8.306 -16.474 1.00 0.00 N ATOM 390 CD2 HIS B 26 7.770 6.978 -16.319 1.00 0.00 C ATOM 391 CE1 HIS B 26 6.861 8.565 -17.489 1.00 0.00 C ATOM 392 NE2 HIS B 26 7.940 7.784 -17.438 1.00 0.00 N ATOM 0 H HIS B 26 7.724 5.723 -13.030 1.00 0.00 H new ATOM 0 HA HIS B 26 6.677 8.469 -13.464 1.00 0.00 H new ATOM 0 HB2 HIS B 26 6.048 5.669 -14.422 1.00 0.00 H new ATOM 0 HB3 HIS B 26 4.824 6.917 -14.546 1.00 0.00 H new ATOM 0 HD1 HIS B 26 5.127 8.771 -16.297 1.00 0.00 H new ATOM 0 HD2 HIS B 26 8.465 6.223 -15.981 1.00 0.00 H new ATOM 0 HE1 HIS B 26 6.686 9.312 -18.250 1.00 0.00 H new ATOM 400 N LEU B 27 5.455 8.289 -11.207 1.00 0.00 N ATOM 401 CA LEU B 27 4.527 8.231 -10.046 1.00 0.00 C ATOM 402 C LEU B 27 3.143 8.739 -10.438 1.00 0.00 C ATOM 403 O LEU B 27 3.008 9.733 -11.119 1.00 0.00 O ATOM 404 CB LEU B 27 5.057 9.105 -8.909 1.00 0.00 C ATOM 405 CG LEU B 27 6.558 8.874 -8.680 1.00 0.00 C ATOM 406 CD1 LEU B 27 7.111 9.998 -7.802 1.00 0.00 C ATOM 407 CD2 LEU B 27 6.767 7.537 -7.965 1.00 0.00 C ATOM 0 H LEU B 27 6.054 9.114 -11.245 1.00 0.00 H new ATOM 0 HA LEU B 27 4.457 7.192 -9.723 1.00 0.00 H new ATOM 0 HB2 LEU B 27 4.880 10.155 -9.142 1.00 0.00 H new ATOM 0 HB3 LEU B 27 4.509 8.885 -7.993 1.00 0.00 H new ATOM 0 HG LEU B 27 7.074 8.861 -9.640 1.00 0.00 H new ATOM 0 HD11 LEU B 27 8.177 9.839 -7.636 1.00 0.00 H new ATOM 0 HD12 LEU B 27 6.960 10.956 -8.299 1.00 0.00 H new ATOM 0 HD13 LEU B 27 6.591 10.001 -6.844 1.00 0.00 H new ATOM 0 HD21 LEU B 27 7.832 7.374 -7.803 1.00 0.00 H new ATOM 0 HD22 LEU B 27 6.252 7.554 -7.004 1.00 0.00 H new ATOM 0 HD23 LEU B 27 6.365 6.730 -8.578 1.00 0.00 H new ATOM 419 N CYS B 28 2.107 8.076 -9.987 1.00 0.00 N ATOM 420 CA CYS B 28 0.724 8.531 -10.314 1.00 0.00 C ATOM 421 C CYS B 28 -0.168 8.382 -9.085 1.00 0.00 C ATOM 422 O CYS B 28 -0.306 7.313 -8.525 1.00 0.00 O ATOM 423 CB CYS B 28 0.166 7.684 -11.459 1.00 0.00 C ATOM 424 SG CYS B 28 1.324 7.717 -12.849 1.00 0.00 S ATOM 0 H CYS B 28 2.161 7.239 -9.406 1.00 0.00 H new ATOM 0 HA CYS B 28 0.749 9.578 -10.616 1.00 0.00 H new ATOM 0 HB2 CYS B 28 0.010 6.658 -11.125 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -0.805 8.068 -11.771 1.00 0.00 H new ATOM 429 N GLY B 29 -0.785 9.459 -8.682 1.00 0.00 N ATOM 430 CA GLY B 29 -1.694 9.433 -7.502 1.00 0.00 C ATOM 431 C GLY B 29 -1.142 8.534 -6.393 1.00 0.00 C ATOM 432 O GLY B 29 -0.189 8.868 -5.729 1.00 0.00 O ATOM 0 H GLY B 29 -0.695 10.371 -9.129 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -1.826 10.445 -7.120 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.678 9.076 -7.806 1.00 0.00 H new ATOM 436 N SER B 30 -1.760 7.405 -6.175 1.00 0.00 N ATOM 437 CA SER B 30 -1.308 6.481 -5.089 1.00 0.00 C ATOM 438 C SER B 30 0.221 6.430 -4.990 1.00 0.00 C ATOM 439 O SER B 30 0.788 6.708 -3.953 1.00 0.00 O ATOM 440 CB SER B 30 -1.842 5.076 -5.365 1.00 0.00 C ATOM 441 OG SER B 30 -3.253 5.067 -5.191 1.00 0.00 O ATOM 0 H SER B 30 -2.567 7.078 -6.707 1.00 0.00 H new ATOM 0 HA SER B 30 -1.697 6.857 -4.143 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.587 4.771 -6.380 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.376 4.358 -4.690 1.00 0.00 H new ATOM 0 HG SER B 30 -3.599 4.167 -5.369 1.00 0.00 H new ATOM 447 N ASP B 31 0.894 6.065 -6.044 1.00 0.00 N ATOM 448 CA ASP B 31 2.381 5.984 -5.981 1.00 0.00 C ATOM 449 C ASP B 31 2.978 7.384 -5.833 1.00 0.00 C ATOM 450 O ASP B 31 4.050 7.551 -5.298 1.00 0.00 O ATOM 451 CB ASP B 31 2.909 5.326 -7.260 1.00 0.00 C ATOM 452 CG ASP B 31 1.971 4.190 -7.673 1.00 0.00 C ATOM 453 OD1 ASP B 31 2.041 3.138 -7.060 1.00 0.00 O ATOM 454 OD2 ASP B 31 1.199 4.391 -8.596 1.00 0.00 O ATOM 0 H ASP B 31 0.482 5.820 -6.944 1.00 0.00 H new ATOM 0 HA ASP B 31 2.672 5.386 -5.117 1.00 0.00 H new ATOM 0 HB2 ASP B 31 2.978 6.064 -8.059 1.00 0.00 H new ATOM 0 HB3 ASP B 31 3.915 4.940 -7.095 1.00 0.00 H new ATOM 459 N LEU B 32 2.293 8.383 -6.306 1.00 0.00 N ATOM 460 CA LEU B 32 2.808 9.781 -6.197 1.00 0.00 C ATOM 461 C LEU B 32 2.443 10.344 -4.837 1.00 0.00 C ATOM 462 O LEU B 32 3.295 10.679 -4.046 1.00 0.00 O ATOM 463 CB LEU B 32 2.168 10.594 -7.320 1.00 0.00 C ATOM 464 CG LEU B 32 2.369 12.102 -7.129 1.00 0.00 C ATOM 465 CD1 LEU B 32 3.879 12.436 -6.996 1.00 0.00 C ATOM 466 CD2 LEU B 32 1.745 12.814 -8.350 1.00 0.00 C ATOM 0 H LEU B 32 1.388 8.294 -6.769 1.00 0.00 H new ATOM 0 HA LEU B 32 3.893 9.816 -6.292 1.00 0.00 H new ATOM 0 HB2 LEU B 32 2.595 10.290 -8.276 1.00 0.00 H new ATOM 0 HB3 LEU B 32 1.101 10.374 -7.364 1.00 0.00 H new ATOM 0 HG LEU B 32 1.885 12.442 -6.213 1.00 0.00 H new ATOM 0 HD11 LEU B 32 4.003 13.510 -6.861 1.00 0.00 H new ATOM 0 HD12 LEU B 32 4.293 11.912 -6.135 1.00 0.00 H new ATOM 0 HD13 LEU B 32 4.402 12.121 -7.899 1.00 0.00 H new ATOM 0 HD21 LEU B 32 1.871 13.892 -8.246 1.00 0.00 H new ATOM 0 HD22 LEU B 32 2.241 12.477 -9.260 1.00 0.00 H new ATOM 0 HD23 LEU B 32 0.683 12.576 -8.406 1.00 0.00 H new ATOM 478 N VAL B 33 1.181 10.438 -4.558 1.00 0.00 N ATOM 479 CA VAL B 33 0.727 10.953 -3.243 1.00 0.00 C ATOM 480 C VAL B 33 1.618 10.375 -2.149 1.00 0.00 C ATOM 481 O VAL B 33 2.253 11.088 -1.398 1.00 0.00 O ATOM 482 CB VAL B 33 -0.708 10.481 -3.006 1.00 0.00 C ATOM 483 CG1 VAL B 33 -1.095 10.694 -1.533 1.00 0.00 C ATOM 484 CG2 VAL B 33 -1.644 11.262 -3.925 1.00 0.00 C ATOM 0 H VAL B 33 0.430 10.175 -5.196 1.00 0.00 H new ATOM 0 HA VAL B 33 0.778 12.042 -3.228 1.00 0.00 H new ATOM 0 HB VAL B 33 -0.790 9.417 -3.229 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.119 10.355 -1.373 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -0.420 10.125 -0.894 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -1.021 11.753 -1.287 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -2.670 10.933 -3.764 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -1.566 12.327 -3.705 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -1.365 11.085 -4.964 1.00 0.00 H new ATOM 494 N GLU B 34 1.678 9.078 -2.073 1.00 0.00 N ATOM 495 CA GLU B 34 2.544 8.448 -1.044 1.00 0.00 C ATOM 496 C GLU B 34 3.951 9.024 -1.212 1.00 0.00 C ATOM 497 O GLU B 34 4.653 9.277 -0.252 1.00 0.00 O ATOM 498 CB GLU B 34 2.537 6.917 -1.202 1.00 0.00 C ATOM 499 CG GLU B 34 3.371 6.497 -2.406 1.00 0.00 C ATOM 500 CD GLU B 34 3.227 4.989 -2.621 1.00 0.00 C ATOM 501 OE1 GLU B 34 2.328 4.411 -2.034 1.00 0.00 O ATOM 502 OE2 GLU B 34 4.019 4.439 -3.368 1.00 0.00 O ATOM 0 H GLU B 34 1.169 8.431 -2.674 1.00 0.00 H new ATOM 0 HA GLU B 34 2.176 8.663 -0.041 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.932 6.451 -0.299 1.00 0.00 H new ATOM 0 HB3 GLU B 34 1.513 6.563 -1.321 1.00 0.00 H new ATOM 0 HG2 GLU B 34 3.043 7.035 -3.295 1.00 0.00 H new ATOM 0 HG3 GLU B 34 4.418 6.755 -2.245 1.00 0.00 H new ATOM 509 N ALA B 35 4.347 9.276 -2.435 1.00 0.00 N ATOM 510 CA ALA B 35 5.682 9.885 -2.673 1.00 0.00 C ATOM 511 C ALA B 35 5.682 11.250 -2.000 1.00 0.00 C ATOM 512 O ALA B 35 6.666 11.675 -1.450 1.00 0.00 O ATOM 513 CB ALA B 35 5.944 10.042 -4.187 1.00 0.00 C ATOM 0 H ALA B 35 3.801 9.085 -3.275 1.00 0.00 H new ATOM 0 HA ALA B 35 6.468 9.250 -2.265 1.00 0.00 H new ATOM 0 HB1 ALA B 35 6.926 10.489 -4.342 1.00 0.00 H new ATOM 0 HB2 ALA B 35 5.912 9.063 -4.665 1.00 0.00 H new ATOM 0 HB3 ALA B 35 5.180 10.685 -4.624 1.00 0.00 H new ATOM 519 N LEU B 36 4.577 11.944 -2.016 1.00 0.00 N ATOM 520 CA LEU B 36 4.560 13.263 -1.351 1.00 0.00 C ATOM 521 C LEU B 36 4.521 13.054 0.159 1.00 0.00 C ATOM 522 O LEU B 36 5.396 13.494 0.874 1.00 0.00 O ATOM 523 CB LEU B 36 3.347 14.043 -1.803 1.00 0.00 C ATOM 524 CG LEU B 36 3.547 14.496 -3.261 1.00 0.00 C ATOM 525 CD1 LEU B 36 2.182 14.900 -3.849 1.00 0.00 C ATOM 526 CD2 LEU B 36 4.561 15.677 -3.326 1.00 0.00 C ATOM 0 H LEU B 36 3.702 11.656 -2.455 1.00 0.00 H new ATOM 0 HA LEU B 36 5.455 13.826 -1.615 1.00 0.00 H new ATOM 0 HB2 LEU B 36 2.452 13.426 -1.721 1.00 0.00 H new ATOM 0 HB3 LEU B 36 3.196 14.909 -1.158 1.00 0.00 H new ATOM 0 HG LEU B 36 3.959 13.677 -3.851 1.00 0.00 H new ATOM 0 HD11 LEU B 36 2.312 15.223 -4.882 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.505 14.046 -3.818 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.761 15.718 -3.264 1.00 0.00 H new ATOM 0 HD21 LEU B 36 4.693 15.987 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU B 36 4.181 16.515 -2.742 1.00 0.00 H new ATOM 0 HD23 LEU B 36 5.520 15.356 -2.919 1.00 0.00 H new ATOM 538 N TYR B 37 3.525 12.357 0.650 1.00 0.00 N ATOM 539 CA TYR B 37 3.449 12.088 2.116 1.00 0.00 C ATOM 540 C TYR B 37 4.830 11.648 2.598 1.00 0.00 C ATOM 541 O TYR B 37 5.237 11.908 3.711 1.00 0.00 O ATOM 542 CB TYR B 37 2.446 10.968 2.370 1.00 0.00 C ATOM 543 CG TYR B 37 2.362 10.729 3.851 1.00 0.00 C ATOM 544 CD1 TYR B 37 3.312 9.921 4.482 1.00 0.00 C ATOM 545 CD2 TYR B 37 1.345 11.328 4.593 1.00 0.00 C ATOM 546 CE1 TYR B 37 3.241 9.708 5.862 1.00 0.00 C ATOM 547 CE2 TYR B 37 1.271 11.119 5.972 1.00 0.00 C ATOM 548 CZ TYR B 37 2.219 10.308 6.609 1.00 0.00 C ATOM 549 OH TYR B 37 2.147 10.101 7.972 1.00 0.00 O ATOM 0 H TYR B 37 2.763 11.964 0.098 1.00 0.00 H new ATOM 0 HA TYR B 37 3.133 12.985 2.649 1.00 0.00 H new ATOM 0 HB2 TYR B 37 1.467 11.239 1.974 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.757 10.058 1.857 1.00 0.00 H new ATOM 0 HD1 TYR B 37 4.100 9.462 3.904 1.00 0.00 H new ATOM 0 HD2 TYR B 37 0.615 11.954 4.102 1.00 0.00 H new ATOM 0 HE1 TYR B 37 3.973 9.082 6.351 1.00 0.00 H new ATOM 0 HE2 TYR B 37 0.483 11.583 6.547 1.00 0.00 H new ATOM 0 HH TYR B 37 1.380 10.590 8.337 1.00 0.00 H new ATOM 559 N LEU B 38 5.555 11.000 1.737 1.00 0.00 N ATOM 560 CA LEU B 38 6.919 10.548 2.075 1.00 0.00 C ATOM 561 C LEU B 38 7.840 11.767 2.053 1.00 0.00 C ATOM 562 O LEU B 38 8.628 11.993 2.950 1.00 0.00 O ATOM 563 CB LEU B 38 7.343 9.539 1.001 1.00 0.00 C ATOM 564 CG LEU B 38 8.767 9.011 1.270 1.00 0.00 C ATOM 565 CD1 LEU B 38 8.913 7.605 0.670 1.00 0.00 C ATOM 566 CD2 LEU B 38 9.829 9.940 0.642 1.00 0.00 C ATOM 0 H LEU B 38 5.249 10.761 0.794 1.00 0.00 H new ATOM 0 HA LEU B 38 6.966 10.083 3.060 1.00 0.00 H new ATOM 0 HB2 LEU B 38 6.640 8.706 0.982 1.00 0.00 H new ATOM 0 HB3 LEU B 38 7.306 10.010 0.019 1.00 0.00 H new ATOM 0 HG LEU B 38 8.923 8.980 2.348 1.00 0.00 H new ATOM 0 HD11 LEU B 38 9.919 7.231 0.860 1.00 0.00 H new ATOM 0 HD12 LEU B 38 8.185 6.936 1.129 1.00 0.00 H new ATOM 0 HD13 LEU B 38 8.739 7.648 -0.405 1.00 0.00 H new ATOM 0 HD21 LEU B 38 10.824 9.545 0.846 1.00 0.00 H new ATOM 0 HD22 LEU B 38 9.674 9.994 -0.436 1.00 0.00 H new ATOM 0 HD23 LEU B 38 9.739 10.938 1.072 1.00 0.00 H new ATOM 578 N VAL B 39 7.730 12.552 1.021 1.00 0.00 N ATOM 579 CA VAL B 39 8.570 13.775 0.885 1.00 0.00 C ATOM 580 C VAL B 39 8.056 14.868 1.834 1.00 0.00 C ATOM 581 O VAL B 39 8.767 15.358 2.689 1.00 0.00 O ATOM 582 CB VAL B 39 8.459 14.266 -0.572 1.00 0.00 C ATOM 583 CG1 VAL B 39 8.963 15.699 -0.707 1.00 0.00 C ATOM 584 CG2 VAL B 39 9.272 13.352 -1.487 1.00 0.00 C ATOM 0 H VAL B 39 7.081 12.396 0.250 1.00 0.00 H new ATOM 0 HA VAL B 39 9.607 13.552 1.137 1.00 0.00 H new ATOM 0 HB VAL B 39 7.408 14.240 -0.862 1.00 0.00 H new ATOM 0 HG11 VAL B 39 8.873 16.020 -1.745 1.00 0.00 H new ATOM 0 HG12 VAL B 39 8.368 16.355 -0.072 1.00 0.00 H new ATOM 0 HG13 VAL B 39 10.008 15.747 -0.401 1.00 0.00 H new ATOM 0 HG21 VAL B 39 9.191 13.702 -2.516 1.00 0.00 H new ATOM 0 HG22 VAL B 39 10.318 13.367 -1.180 1.00 0.00 H new ATOM 0 HG23 VAL B 39 8.888 12.334 -1.419 1.00 0.00 H new ATOM 594 N CYS B 40 6.835 15.272 1.645 1.00 0.00 N ATOM 595 CA CYS B 40 6.242 16.360 2.471 1.00 0.00 C ATOM 596 C CYS B 40 6.024 15.926 3.922 1.00 0.00 C ATOM 597 O CYS B 40 6.366 16.634 4.847 1.00 0.00 O ATOM 598 CB CYS B 40 4.896 16.688 1.852 1.00 0.00 C ATOM 599 SG CYS B 40 5.130 16.902 0.075 1.00 0.00 S ATOM 0 H CYS B 40 6.208 14.887 0.938 1.00 0.00 H new ATOM 0 HA CYS B 40 6.918 17.215 2.486 1.00 0.00 H new ATOM 0 HB2 CYS B 40 4.182 15.888 2.048 1.00 0.00 H new ATOM 0 HB3 CYS B 40 4.486 17.596 2.294 1.00 0.00 H new ATOM 604 N GLY B 41 5.455 14.777 4.133 1.00 0.00 N ATOM 605 CA GLY B 41 5.214 14.317 5.529 1.00 0.00 C ATOM 606 C GLY B 41 4.225 15.249 6.237 1.00 0.00 C ATOM 607 O GLY B 41 3.079 15.365 5.853 1.00 0.00 O ATOM 0 H GLY B 41 5.146 14.135 3.403 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.822 13.300 5.521 1.00 0.00 H new ATOM 0 HA3 GLY B 41 6.156 14.291 6.078 1.00 0.00 H new ATOM 611 N GLU B 42 4.657 15.891 7.288 1.00 0.00 N ATOM 612 CA GLU B 42 3.746 16.793 8.054 1.00 0.00 C ATOM 613 C GLU B 42 3.281 17.969 7.195 1.00 0.00 C ATOM 614 O GLU B 42 2.128 18.351 7.232 1.00 0.00 O ATOM 615 CB GLU B 42 4.502 17.339 9.273 1.00 0.00 C ATOM 616 CG GLU B 42 3.570 18.195 10.149 1.00 0.00 C ATOM 617 CD GLU B 42 2.700 17.286 11.021 1.00 0.00 C ATOM 618 OE1 GLU B 42 2.647 16.100 10.738 1.00 0.00 O ATOM 619 OE2 GLU B 42 2.102 17.791 11.957 1.00 0.00 O ATOM 0 H GLU B 42 5.608 15.830 7.652 1.00 0.00 H new ATOM 0 HA GLU B 42 2.870 16.222 8.362 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.903 16.512 9.859 1.00 0.00 H new ATOM 0 HB3 GLU B 42 5.351 17.937 8.943 1.00 0.00 H new ATOM 0 HG2 GLU B 42 4.159 18.863 10.778 1.00 0.00 H new ATOM 0 HG3 GLU B 42 2.939 18.823 9.520 1.00 0.00 H new ATOM 626 N ARG B 43 4.160 18.577 6.461 1.00 0.00 N ATOM 627 CA ARG B 43 3.744 19.756 5.658 1.00 0.00 C ATOM 628 C ARG B 43 2.483 19.440 4.849 1.00 0.00 C ATOM 629 O ARG B 43 1.843 20.330 4.332 1.00 0.00 O ATOM 630 CB ARG B 43 4.866 20.173 4.697 1.00 0.00 C ATOM 631 CG ARG B 43 6.226 19.965 5.350 1.00 0.00 C ATOM 632 CD ARG B 43 7.325 20.609 4.480 1.00 0.00 C ATOM 633 NE ARG B 43 8.110 19.528 3.820 1.00 0.00 N ATOM 634 CZ ARG B 43 8.967 19.819 2.880 1.00 0.00 C ATOM 635 NH1 ARG B 43 9.159 21.063 2.534 1.00 0.00 N ATOM 636 NH2 ARG B 43 9.631 18.867 2.286 1.00 0.00 N ATOM 0 H ARG B 43 5.142 18.314 6.380 1.00 0.00 H new ATOM 0 HA ARG B 43 3.534 20.574 6.347 1.00 0.00 H new ATOM 0 HB2 ARG B 43 4.803 19.589 3.779 1.00 0.00 H new ATOM 0 HB3 ARG B 43 4.745 21.220 4.418 1.00 0.00 H new ATOM 0 HG2 ARG B 43 6.233 20.406 6.347 1.00 0.00 H new ATOM 0 HG3 ARG B 43 6.423 18.900 5.472 1.00 0.00 H new ATOM 0 HD2 ARG B 43 6.878 21.263 3.731 1.00 0.00 H new ATOM 0 HD3 ARG B 43 7.978 21.228 5.095 1.00 0.00 H new ATOM 0 HE ARG B 43 7.977 18.557 4.104 1.00 0.00 H new ATOM 0 HH11 ARG B 43 8.639 21.808 2.998 1.00 0.00 H new ATOM 0 HH12 ARG B 43 9.829 21.290 1.799 1.00 0.00 H new ATOM 0 HH21 ARG B 43 9.480 17.895 2.556 1.00 0.00 H new ATOM 0 HH22 ARG B 43 10.301 19.094 1.551 1.00 0.00 H new ATOM 650 N GLY B 44 2.128 18.193 4.703 1.00 0.00 N ATOM 651 CA GLY B 44 0.919 17.884 3.886 1.00 0.00 C ATOM 652 C GLY B 44 1.268 18.175 2.428 1.00 0.00 C ATOM 653 O GLY B 44 2.396 18.489 2.119 1.00 0.00 O ATOM 0 H GLY B 44 2.611 17.389 5.104 1.00 0.00 H new ATOM 0 HA2 GLY B 44 0.628 16.841 4.010 1.00 0.00 H new ATOM 0 HA3 GLY B 44 0.073 18.492 4.207 1.00 0.00 H new ATOM 657 N PHE B 45 0.342 18.080 1.515 1.00 0.00 N ATOM 658 CA PHE B 45 0.722 18.359 0.101 1.00 0.00 C ATOM 659 C PHE B 45 -0.526 18.497 -0.795 1.00 0.00 C ATOM 660 O PHE B 45 -1.630 18.204 -0.366 1.00 0.00 O ATOM 661 CB PHE B 45 1.569 17.196 -0.392 1.00 0.00 C ATOM 662 CG PHE B 45 0.894 15.897 -0.041 1.00 0.00 C ATOM 663 CD1 PHE B 45 -0.058 15.349 -0.897 1.00 0.00 C ATOM 664 CD2 PHE B 45 1.232 15.240 1.142 1.00 0.00 C ATOM 665 CE1 PHE B 45 -0.675 14.134 -0.571 1.00 0.00 C ATOM 666 CE2 PHE B 45 0.619 14.030 1.473 1.00 0.00 C ATOM 667 CZ PHE B 45 -0.332 13.475 0.617 1.00 0.00 C ATOM 0 H PHE B 45 -0.633 17.829 1.677 1.00 0.00 H new ATOM 0 HA PHE B 45 1.274 19.298 0.054 1.00 0.00 H new ATOM 0 HB2 PHE B 45 1.708 17.266 -1.471 1.00 0.00 H new ATOM 0 HB3 PHE B 45 2.560 17.237 0.060 1.00 0.00 H new ATOM 0 HD1 PHE B 45 -0.321 15.860 -1.811 1.00 0.00 H new ATOM 0 HD2 PHE B 45 1.970 15.668 1.804 1.00 0.00 H new ATOM 0 HE1 PHE B 45 -1.413 13.707 -1.234 1.00 0.00 H new ATOM 0 HE2 PHE B 45 0.881 13.524 2.391 1.00 0.00 H new ATOM 0 HZ PHE B 45 -0.804 12.537 0.870 1.00 0.00 H new