USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 5 GLN : amide:sc= 0.213 K(o=0.44,f=-0.41) USER MOD Set 1.2: A 19 TYR OH : rot 57:sc= 0.223 USER MOD Set 2.1: A 15 GLN : amide:sc= -0.0937 K(o=0.2,f=-1.6) USER MOD Set 2.2: A 18 ASN : amide:sc= 0.293 K(o=0.2,f=-1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 88:sc= 0.974 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0195 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.216 K(o=-0.22,f=-2!) USER MOD Single : B 4 GLN : amide:sc= 0.409 X(o=0.41,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.27 X(o=-0.27,f=-0.5) USER MOD Single : B 9 SER OG : rot -85:sc= 0.183 USER MOD Single : B 10 HIS : no HD1:sc= -0.491 X(o=-0.49,f=-0.15) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.191 -0.457 -2.414 1.00 25.00 N ATOM 10 CA ILE A 2 1.337 -0.898 -3.527 1.00 25.00 C ATOM 11 C ILE A 2 1.297 -2.424 -3.671 1.00 25.00 C ATOM 12 O ILE A 2 0.266 -3.011 -3.986 1.00 25.00 O ATOM 13 CB ILE A 2 1.816 -0.220 -4.871 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.885 -0.558 -6.049 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.269 -0.634 -5.240 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.473 0.069 -5.961 1.00 25.00 C ATOM 0 HA ILE A 2 0.318 -0.582 -3.304 1.00 25.00 H new ATOM 0 HB ILE A 2 1.785 0.855 -4.693 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.361 -0.238 -6.976 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.770 -1.640 -6.107 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.561 -0.147 -6.170 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.947 -0.330 -4.443 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.318 -1.716 -5.366 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -1.064 -0.220 -6.830 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -0.972 -0.270 -5.053 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.372 1.154 -5.936 1.00 25.00 H new ATOM 28 N VAL A 3 2.406 -3.091 -3.389 1.00 25.00 N ATOM 29 CA VAL A 3 2.498 -4.538 -3.517 1.00 25.00 C ATOM 30 C VAL A 3 1.570 -5.222 -2.516 1.00 25.00 C ATOM 31 O VAL A 3 0.807 -6.117 -2.862 1.00 25.00 O ATOM 32 CB VAL A 3 3.974 -5.006 -3.299 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.084 -6.522 -3.262 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.863 -4.467 -4.413 1.00 25.00 C ATOM 0 H VAL A 3 3.265 -2.646 -3.066 1.00 25.00 H new ATOM 0 HA VAL A 3 2.187 -4.819 -4.523 1.00 25.00 H new ATOM 0 HB VAL A 3 4.302 -4.614 -2.336 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.125 -6.808 -3.109 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.477 -6.911 -2.445 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.729 -6.936 -4.206 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.889 -4.798 -4.252 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.508 -4.839 -5.374 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.829 -3.378 -4.411 1.00 25.00 H new ATOM 44 N GLU A 4 1.609 -4.770 -1.275 1.00 25.00 N ATOM 45 CA GLU A 4 0.829 -5.376 -0.209 1.00 25.00 C ATOM 46 C GLU A 4 -0.666 -5.094 -0.390 1.00 25.00 C ATOM 47 O GLU A 4 -1.511 -5.874 0.028 1.00 25.00 O ATOM 48 CB GLU A 4 1.305 -4.848 1.140 1.00 25.00 C ATOM 49 CG GLU A 4 2.764 -5.212 1.454 1.00 25.00 C ATOM 50 CD GLU A 4 3.234 -4.646 2.766 1.00 25.00 C ATOM 51 OE1 GLU A 4 3.502 -5.310 3.707 1.00 25.00 O ATOM 52 OE2 GLU A 4 3.308 -3.367 2.776 1.00 25.00 O ATOM 0 H GLU A 4 2.178 -3.977 -0.978 1.00 25.00 H new ATOM 0 HA GLU A 4 0.974 -6.456 -0.247 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.197 -3.764 1.157 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.662 -5.245 1.925 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.867 -6.297 1.473 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.406 -4.845 0.654 1.00 25.00 H new ATOM 60 N GLN A 5 -0.998 -3.983 -1.032 1.00 25.00 N ATOM 61 CA GLN A 5 -2.404 -3.641 -1.234 1.00 25.00 C ATOM 62 C GLN A 5 -2.996 -4.183 -2.533 1.00 25.00 C ATOM 63 O GLN A 5 -4.177 -4.471 -2.569 1.00 25.00 O ATOM 64 CB GLN A 5 -2.611 -2.132 -1.160 1.00 25.00 C ATOM 65 CG GLN A 5 -2.284 -1.586 0.232 1.00 25.00 C ATOM 66 CD GLN A 5 -3.136 -0.394 0.611 1.00 25.00 C ATOM 67 OE1 GLN A 5 -2.635 0.702 0.743 1.00 25.00 O ATOM 68 NE2 GLN A 5 -4.412 -0.612 0.811 1.00 25.00 N ATOM 0 H GLN A 5 -0.331 -3.314 -1.416 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.941 -4.131 -0.422 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.981 -1.641 -1.901 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.644 -1.893 -1.412 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.425 -2.376 0.969 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.233 -1.301 0.267 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -4.794 -1.550 0.689 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -5.023 0.156 1.089 1.00 25.00 H new ATOM 77 N CYS A 6 -2.198 -4.332 -3.587 1.00 25.00 N ATOM 78 CA CYS A 6 -2.715 -4.831 -4.871 1.00 25.00 C ATOM 79 C CYS A 6 -2.260 -6.238 -5.264 1.00 25.00 C ATOM 80 O CYS A 6 -3.027 -6.980 -5.862 1.00 25.00 O ATOM 81 CB CYS A 6 -2.339 -3.879 -6.003 1.00 25.00 C ATOM 82 SG CYS A 6 -3.243 -2.302 -5.982 1.00 25.00 S ATOM 0 H CYS A 6 -1.201 -4.119 -3.585 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.793 -4.883 -4.719 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.270 -3.673 -5.949 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.520 -4.376 -6.956 1.00 25.00 H new ATOM 87 N CYS A 7 -1.025 -6.609 -4.980 1.00 25.00 N ATOM 88 CA CYS A 7 -0.572 -7.953 -5.358 1.00 25.00 C ATOM 89 C CYS A 7 -1.116 -8.901 -4.302 1.00 25.00 C ATOM 90 O CYS A 7 -1.831 -9.852 -4.608 1.00 25.00 O ATOM 91 CB CYS A 7 0.961 -8.027 -5.409 1.00 25.00 C ATOM 92 SG CYS A 7 1.774 -6.866 -6.571 1.00 25.00 S ATOM 0 H CYS A 7 -0.332 -6.029 -4.506 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.931 -8.217 -6.353 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.349 -7.841 -4.407 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.249 -9.043 -5.679 1.00 25.00 H new ATOM 97 N THR A 8 -0.801 -8.605 -3.051 1.00 25.00 N ATOM 98 CA THR A 8 -1.229 -9.429 -1.929 1.00 25.00 C ATOM 99 C THR A 8 -2.733 -9.326 -1.666 1.00 25.00 C ATOM 100 O THR A 8 -3.393 -10.330 -1.427 1.00 25.00 O ATOM 101 CB THR A 8 -0.471 -8.993 -0.655 1.00 25.00 C ATOM 102 OG1 THR A 8 0.935 -8.963 -0.930 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.732 -9.923 0.510 1.00 25.00 C ATOM 0 H THR A 8 -0.245 -7.792 -2.784 1.00 25.00 H new ATOM 0 HA THR A 8 -1.005 -10.465 -2.185 1.00 25.00 H new ATOM 0 HB THR A 8 -0.831 -8.003 -0.376 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.420 -8.685 -0.125 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.179 -9.577 1.383 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.798 -9.932 0.736 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.407 -10.931 0.251 1.00 25.00 H new ATOM 111 N SER A 9 -3.266 -8.111 -1.688 1.00 25.00 N ATOM 112 CA SER A 9 -4.672 -7.870 -1.334 1.00 25.00 C ATOM 113 C SER A 9 -5.483 -7.370 -2.523 1.00 25.00 C ATOM 114 O SER A 9 -4.975 -7.269 -3.641 1.00 25.00 O ATOM 115 CB SER A 9 -4.766 -6.831 -0.212 1.00 25.00 C ATOM 116 OG SER A 9 -3.890 -7.147 0.852 1.00 25.00 O ATOM 0 H SER A 9 -2.750 -7.270 -1.947 1.00 25.00 H new ATOM 0 HA SER A 9 -5.083 -8.825 -1.007 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.523 -5.844 -0.606 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.790 -6.783 0.158 1.00 25.00 H new ATOM 0 HG SER A 9 -3.009 -6.753 0.679 1.00 25.00 H new ATOM 122 N ILE A 10 -6.755 -7.063 -2.290 1.00 25.00 N ATOM 123 CA ILE A 10 -7.635 -6.516 -3.326 1.00 25.00 C ATOM 124 C ILE A 10 -7.539 -5.007 -3.240 1.00 25.00 C ATOM 125 O ILE A 10 -7.665 -4.433 -2.161 1.00 25.00 O ATOM 126 CB ILE A 10 -9.128 -6.923 -3.076 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.314 -8.447 -3.203 1.00 25.00 C ATOM 128 CG2 ILE A 10 -10.078 -6.191 -4.057 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.106 -9.022 -4.608 1.00 25.00 C ATOM 0 H ILE A 10 -7.207 -7.184 -1.384 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.331 -6.899 -4.300 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.382 -6.624 -2.059 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.619 -8.938 -2.522 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.320 -8.702 -2.870 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.107 -6.493 -3.860 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.983 -5.114 -3.920 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.813 -6.451 -5.082 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.261 -10.101 -4.586 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.818 -8.567 -5.296 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -8.091 -8.808 -4.942 1.00 25.00 H new ATOM 141 N CYS A 11 -7.354 -4.355 -4.384 1.00 25.00 N ATOM 142 CA CYS A 11 -7.361 -2.906 -4.436 1.00 25.00 C ATOM 143 C CYS A 11 -8.313 -2.470 -5.547 1.00 25.00 C ATOM 144 O CYS A 11 -8.547 -3.188 -6.522 1.00 25.00 O ATOM 145 CB CYS A 11 -5.948 -2.363 -4.645 1.00 25.00 C ATOM 146 SG CYS A 11 -5.174 -2.872 -6.207 1.00 25.00 S ATOM 0 H CYS A 11 -7.198 -4.811 -5.283 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.711 -2.496 -3.488 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.981 -1.274 -4.607 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.319 -2.692 -3.818 1.00 25.00 H new ATOM 151 N SER A 12 -8.891 -1.295 -5.363 1.00 25.00 N ATOM 152 CA SER A 12 -9.852 -0.724 -6.306 1.00 25.00 C ATOM 153 C SER A 12 -9.189 0.468 -6.989 1.00 25.00 C ATOM 154 O SER A 12 -8.239 1.050 -6.463 1.00 25.00 O ATOM 155 CB SER A 12 -11.096 -0.237 -5.546 1.00 25.00 C ATOM 156 OG SER A 12 -12.084 0.266 -6.426 1.00 25.00 O ATOM 0 H SER A 12 -8.709 -0.703 -4.552 1.00 25.00 H new ATOM 0 HA SER A 12 -10.151 -1.474 -7.038 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.512 -1.059 -4.964 1.00 25.00 H new ATOM 0 HB3 SER A 12 -10.809 0.541 -4.839 1.00 25.00 H new ATOM 0 HG SER A 12 -12.861 0.565 -5.909 1.00 25.00 H new ATOM 162 N LEU A 13 -9.749 0.875 -8.120 1.00 25.00 N ATOM 163 CA LEU A 13 -9.243 2.019 -8.882 1.00 25.00 C ATOM 164 C LEU A 13 -9.164 3.277 -8.006 1.00 25.00 C ATOM 165 O LEU A 13 -8.245 4.087 -8.127 1.00 25.00 O ATOM 166 CB LEU A 13 -10.125 2.277 -10.131 1.00 25.00 C ATOM 167 CG LEU A 13 -11.617 2.642 -9.969 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.084 3.411 -11.193 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.501 1.414 -9.768 1.00 25.00 C ATOM 0 H LEU A 13 -10.564 0.426 -8.538 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.234 1.779 -9.216 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.656 3.082 -10.697 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.077 1.381 -10.750 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.708 3.257 -9.073 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.137 3.669 -11.080 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.496 4.323 -11.296 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.955 2.793 -12.082 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.539 1.727 -9.660 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.409 0.754 -10.631 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.187 0.882 -8.870 1.00 25.00 H new ATOM 181 N TYR A 14 -10.106 3.396 -7.080 1.00 25.00 N ATOM 182 CA TYR A 14 -10.141 4.511 -6.129 1.00 25.00 C ATOM 183 C TYR A 14 -8.853 4.601 -5.325 1.00 25.00 C ATOM 184 O TYR A 14 -8.310 5.675 -5.113 1.00 25.00 O ATOM 185 CB TYR A 14 -11.319 4.290 -5.186 1.00 25.00 C ATOM 186 CG TYR A 14 -11.549 5.420 -4.223 1.00 25.00 C ATOM 187 CD1 TYR A 14 -12.138 6.627 -4.653 1.00 25.00 C ATOM 188 CD2 TYR A 14 -11.172 5.300 -2.869 1.00 25.00 C ATOM 189 CE1 TYR A 14 -12.362 7.703 -3.738 1.00 25.00 C ATOM 190 CE2 TYR A 14 -11.394 6.367 -1.950 1.00 25.00 C ATOM 191 CZ TYR A 14 -11.991 7.555 -2.393 1.00 25.00 C ATOM 192 OH TYR A 14 -12.220 8.582 -1.518 1.00 25.00 O ATOM 0 H TYR A 14 -10.867 2.727 -6.963 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.250 5.446 -6.679 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.222 4.141 -5.778 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.152 3.373 -4.621 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.424 6.740 -5.688 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.709 4.387 -2.524 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -12.813 8.623 -4.080 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.103 6.260 -0.915 1.00 25.00 H new ATOM 0 HH TYR A 14 -11.909 8.326 -0.625 1.00 25.00 H new ATOM 202 N GLN A 15 -8.330 3.455 -4.916 1.00 25.00 N ATOM 203 CA GLN A 15 -7.064 3.424 -4.198 1.00 25.00 C ATOM 204 C GLN A 15 -5.892 3.570 -5.160 1.00 25.00 C ATOM 205 O GLN A 15 -4.934 4.249 -4.831 1.00 25.00 O ATOM 206 CB GLN A 15 -6.915 2.127 -3.400 1.00 25.00 C ATOM 207 CG GLN A 15 -7.625 2.159 -2.031 1.00 25.00 C ATOM 208 CD GLN A 15 -7.044 3.233 -1.109 1.00 25.00 C ATOM 209 OE1 GLN A 15 -5.861 3.555 -1.169 1.00 25.00 O ATOM 210 NE2 GLN A 15 -7.880 3.811 -0.285 1.00 25.00 N ATOM 0 H GLN A 15 -8.758 2.541 -5.067 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.061 4.264 -3.504 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -7.315 1.301 -3.988 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.855 1.925 -3.246 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -8.689 2.345 -2.179 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.535 1.184 -1.553 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -8.857 3.519 -0.261 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.555 4.554 0.334 1.00 25.00 H new ATOM 219 N LEU A 16 -5.972 2.986 -6.354 1.00 25.00 N ATOM 220 CA LEU A 16 -4.887 3.105 -7.351 1.00 25.00 C ATOM 221 C LEU A 16 -4.562 4.583 -7.592 1.00 25.00 C ATOM 222 O LEU A 16 -3.394 4.959 -7.732 1.00 25.00 O ATOM 223 CB LEU A 16 -5.235 2.447 -8.686 1.00 25.00 C ATOM 224 CG LEU A 16 -4.899 0.959 -8.951 1.00 25.00 C ATOM 225 CD1 LEU A 16 -3.419 0.666 -8.774 1.00 25.00 C ATOM 226 CD2 LEU A 16 -5.684 0.032 -8.099 1.00 25.00 C ATOM 0 H LEU A 16 -6.768 2.427 -6.662 1.00 25.00 H new ATOM 0 HA LEU A 16 -4.023 2.582 -6.940 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.309 2.562 -8.829 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -4.745 3.029 -9.467 1.00 25.00 H new ATOM 0 HG LEU A 16 -5.174 0.786 -9.991 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -3.231 -0.390 -8.970 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -2.842 1.273 -9.472 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -3.121 0.904 -7.753 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -5.406 -0.997 -8.329 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -5.476 0.238 -7.049 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -6.747 0.172 -8.292 1.00 25.00 H new ATOM 238 N GLU A 17 -5.586 5.431 -7.595 1.00 25.00 N ATOM 239 CA GLU A 17 -5.385 6.875 -7.792 1.00 25.00 C ATOM 240 C GLU A 17 -4.447 7.504 -6.753 1.00 25.00 C ATOM 241 O GLU A 17 -3.675 8.403 -7.082 1.00 25.00 O ATOM 242 CB GLU A 17 -6.721 7.623 -7.756 1.00 25.00 C ATOM 243 CG GLU A 17 -7.590 7.410 -8.994 1.00 25.00 C ATOM 244 CD GLU A 17 -8.818 8.272 -8.987 1.00 25.00 C ATOM 245 OE1 GLU A 17 -9.930 7.830 -8.982 1.00 25.00 O ATOM 246 OE2 GLU A 17 -8.567 9.548 -9.039 1.00 25.00 O ATOM 0 H GLU A 17 -6.559 5.153 -7.465 1.00 25.00 H new ATOM 0 HA GLU A 17 -4.918 6.973 -8.772 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.279 7.306 -6.875 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.525 8.689 -7.642 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.004 7.625 -9.887 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -7.885 6.362 -9.051 1.00 25.00 H new ATOM 254 N ASN A 18 -4.460 7.006 -5.519 1.00 25.00 N ATOM 255 CA ASN A 18 -3.619 7.567 -4.465 1.00 25.00 C ATOM 256 C ASN A 18 -2.141 7.309 -4.742 1.00 25.00 C ATOM 257 O ASN A 18 -1.283 8.021 -4.228 1.00 25.00 O ATOM 258 CB ASN A 18 -3.996 6.963 -3.101 1.00 25.00 C ATOM 259 CG ASN A 18 -5.390 7.339 -2.658 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.879 8.407 -2.977 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.038 6.465 -1.926 1.00 25.00 N ATOM 0 H ASN A 18 -5.040 6.220 -5.225 1.00 25.00 H new ATOM 0 HA ASN A 18 -3.787 8.644 -4.446 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -3.918 5.877 -3.156 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.279 7.297 -2.351 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -6.984 6.670 -1.605 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.596 5.580 -1.678 1.00 25.00 H new ATOM 268 N TYR A 19 -1.854 6.315 -5.575 1.00 25.00 N ATOM 269 CA TYR A 19 -0.480 5.976 -5.904 1.00 25.00 C ATOM 270 C TYR A 19 0.000 6.769 -7.111 1.00 25.00 C ATOM 271 O TYR A 19 1.172 6.755 -7.442 1.00 25.00 O ATOM 272 CB TYR A 19 -0.369 4.483 -6.200 1.00 25.00 C ATOM 273 CG TYR A 19 -0.795 3.616 -5.054 1.00 25.00 C ATOM 274 CD1 TYR A 19 0.073 3.309 -3.983 1.00 25.00 C ATOM 275 CD2 TYR A 19 -2.082 3.073 -5.041 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.356 2.454 -2.940 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.510 2.228 -4.020 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.648 1.927 -2.976 1.00 25.00 C ATOM 279 OH TYR A 19 -2.108 1.107 -1.987 1.00 25.00 O ATOM 0 H TYR A 19 -2.555 5.732 -6.033 1.00 25.00 H new ATOM 0 HA TYR A 19 0.147 6.228 -5.049 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -0.980 4.246 -7.071 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.663 4.247 -6.460 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.068 3.728 -3.960 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.763 3.315 -5.844 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.309 2.212 -2.125 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.506 1.810 -4.041 1.00 25.00 H new ATOM 0 HH TYR A 19 -2.039 1.565 -1.124 1.00 25.00 H new ATOM 337 N VAL B 2 -12.299 -3.473 -12.847 1.00 25.00 N ATOM 338 CA VAL B 2 -12.784 -4.363 -11.785 1.00 25.00 C ATOM 339 C VAL B 2 -11.715 -4.433 -10.697 1.00 25.00 C ATOM 340 O VAL B 2 -10.528 -4.586 -10.998 1.00 25.00 O ATOM 341 CB VAL B 2 -13.064 -5.793 -12.325 1.00 25.00 C ATOM 342 CG1 VAL B 2 -13.589 -6.696 -11.214 1.00 25.00 C ATOM 343 CG2 VAL B 2 -14.091 -5.738 -13.477 1.00 25.00 C ATOM 0 HA VAL B 2 -13.720 -3.967 -11.391 1.00 25.00 H new ATOM 0 HB VAL B 2 -12.126 -6.204 -12.698 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -13.778 -7.692 -11.614 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -12.849 -6.760 -10.417 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -14.516 -6.282 -10.816 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.278 -6.746 -13.846 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -15.023 -5.306 -13.113 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -13.698 -5.123 -14.286 1.00 25.00 H new ATOM 353 N ASN B 3 -12.124 -4.299 -9.441 1.00 25.00 N ATOM 354 CA ASN B 3 -11.202 -4.398 -8.310 1.00 25.00 C ATOM 355 C ASN B 3 -10.820 -5.870 -8.138 1.00 25.00 C ATOM 356 O ASN B 3 -11.682 -6.738 -8.115 1.00 25.00 O ATOM 357 CB ASN B 3 -11.825 -3.821 -7.026 1.00 25.00 C ATOM 358 CG ASN B 3 -12.994 -4.628 -6.525 1.00 25.00 C ATOM 359 OD1 ASN B 3 -12.856 -5.457 -5.652 1.00 25.00 O ATOM 360 ND2 ASN B 3 -14.176 -4.314 -7.000 1.00 25.00 N ATOM 0 H ASN B 3 -13.093 -4.121 -9.177 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.308 -3.807 -8.507 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.063 -3.774 -6.248 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -12.151 -2.798 -7.215 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -15.011 -4.772 -6.634 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.260 -3.612 -7.735 1.00 25.00 H new ATOM 367 N GLN B 4 -9.519 -6.138 -8.141 1.00 25.00 N ATOM 368 CA GLN B 4 -8.996 -7.503 -8.179 1.00 25.00 C ATOM 369 C GLN B 4 -7.523 -7.459 -7.777 1.00 25.00 C ATOM 370 O GLN B 4 -6.960 -6.376 -7.607 1.00 25.00 O ATOM 371 CB GLN B 4 -9.125 -8.071 -9.605 1.00 25.00 C ATOM 372 CG GLN B 4 -8.328 -7.304 -10.667 1.00 25.00 C ATOM 373 CD GLN B 4 -8.729 -7.681 -12.075 1.00 25.00 C ATOM 374 OE1 GLN B 4 -8.418 -8.764 -12.559 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.416 -6.792 -12.739 1.00 25.00 N ATOM 0 H GLN B 4 -8.797 -5.418 -8.117 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.557 -8.140 -7.496 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.795 -9.110 -9.600 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.177 -8.072 -9.889 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.476 -6.233 -10.525 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.264 -7.500 -10.531 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.656 -5.902 -12.302 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.713 -6.987 -13.695 1.00 25.00 H new ATOM 384 N HIS B 5 -6.882 -8.620 -7.688 1.00 25.00 N ATOM 385 CA HIS B 5 -5.437 -8.682 -7.438 1.00 25.00 C ATOM 386 C HIS B 5 -4.706 -8.290 -8.716 1.00 25.00 C ATOM 387 O HIS B 5 -5.025 -8.778 -9.797 1.00 25.00 O ATOM 388 CB HIS B 5 -5.024 -10.092 -7.009 1.00 25.00 C ATOM 389 CG HIS B 5 -5.530 -10.480 -5.660 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.924 -10.075 -4.470 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.575 -11.243 -5.279 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.632 -10.555 -3.457 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.613 -11.275 -3.923 1.00 25.00 N ATOM 0 H HIS B 5 -7.333 -9.530 -7.784 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.177 -7.995 -6.633 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.390 -10.808 -7.745 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.936 -10.159 -7.013 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -4.080 -9.507 -4.393 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.265 -11.744 -5.942 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.428 -10.377 -2.411 1.00 25.00 H new ATOM 402 N LEU B 6 -3.735 -7.398 -8.586 1.00 25.00 N ATOM 403 CA LEU B 6 -2.956 -6.901 -9.724 1.00 25.00 C ATOM 404 C LEU B 6 -1.504 -6.798 -9.311 1.00 25.00 C ATOM 405 O LEU B 6 -1.201 -6.353 -8.213 1.00 25.00 O ATOM 406 CB LEU B 6 -3.463 -5.510 -10.132 1.00 25.00 C ATOM 407 CG LEU B 6 -4.832 -5.513 -10.831 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.492 -4.157 -10.685 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.703 -5.916 -12.317 1.00 25.00 C ATOM 0 H LEU B 6 -3.460 -6.995 -7.690 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.061 -7.584 -10.567 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.524 -4.884 -9.242 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.731 -5.050 -10.796 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.464 -6.259 -10.349 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.461 -4.169 -11.183 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.630 -3.932 -9.628 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.860 -3.394 -11.139 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.688 -5.909 -12.783 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.053 -5.208 -12.831 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.276 -6.917 -12.387 1.00 25.00 H new ATOM 421 N CYS B 7 -0.591 -7.195 -10.187 1.00 25.00 N ATOM 422 CA CYS B 7 0.834 -7.107 -9.890 1.00 25.00 C ATOM 423 C CYS B 7 1.624 -6.913 -11.185 1.00 25.00 C ATOM 424 O CYS B 7 1.055 -7.025 -12.282 1.00 25.00 O ATOM 425 CB CYS B 7 1.280 -8.376 -9.164 1.00 25.00 C ATOM 426 SG CYS B 7 2.625 -8.077 -7.973 1.00 25.00 S ATOM 0 H CYS B 7 -0.809 -7.580 -11.106 1.00 25.00 H new ATOM 0 HA CYS B 7 1.023 -6.250 -9.244 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.427 -8.807 -8.640 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.609 -9.112 -9.898 1.00 25.00 H new ATOM 431 N GLY B 8 2.908 -6.583 -11.060 1.00 25.00 N ATOM 432 CA GLY B 8 3.767 -6.415 -12.229 1.00 25.00 C ATOM 433 C GLY B 8 3.272 -5.416 -13.259 1.00 25.00 C ATOM 434 O GLY B 8 2.673 -4.389 -12.946 1.00 25.00 O ATOM 0 H GLY B 8 3.374 -6.428 -10.166 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.756 -6.104 -11.891 1.00 25.00 H new ATOM 0 HA3 GLY B 8 3.886 -7.384 -12.714 1.00 25.00 H new ATOM 438 N SER B 9 3.485 -5.768 -14.523 1.00 25.00 N ATOM 439 CA SER B 9 3.051 -4.953 -15.650 1.00 25.00 C ATOM 440 C SER B 9 1.540 -4.786 -15.666 1.00 25.00 C ATOM 441 O SER B 9 1.026 -3.770 -16.106 1.00 25.00 O ATOM 442 CB SER B 9 3.528 -5.612 -16.940 1.00 25.00 C ATOM 443 OG SER B 9 4.044 -6.909 -16.640 1.00 25.00 O ATOM 0 H SER B 9 3.964 -6.627 -14.794 1.00 25.00 H new ATOM 0 HA SER B 9 3.484 -3.957 -15.556 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.704 -5.690 -17.649 1.00 25.00 H new ATOM 0 HB3 SER B 9 4.298 -5.001 -17.412 1.00 25.00 H new ATOM 0 HG SER B 9 4.983 -6.833 -16.370 1.00 25.00 H new ATOM 449 N HIS B 10 0.809 -5.761 -15.124 1.00 25.00 N ATOM 450 CA HIS B 10 -0.641 -5.641 -15.029 1.00 25.00 C ATOM 451 C HIS B 10 -1.008 -4.545 -14.022 1.00 25.00 C ATOM 452 O HIS B 10 -1.931 -3.788 -14.254 1.00 25.00 O ATOM 453 CB HIS B 10 -1.280 -6.973 -14.641 1.00 25.00 C ATOM 454 CG HIS B 10 -2.554 -7.251 -15.373 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.289 -8.435 -15.241 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.245 -6.509 -16.282 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.359 -8.350 -16.021 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.344 -7.211 -16.661 1.00 25.00 N ATOM 0 H HIS B 10 1.192 -6.629 -14.750 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.031 -5.364 -16.008 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.573 -7.779 -14.837 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.477 -6.976 -13.569 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -2.966 -5.529 -16.640 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.125 -9.106 -16.113 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.043 -6.900 -17.335 1.00 25.00 H new ATOM 467 N LEU B 11 -0.243 -4.432 -12.946 1.00 25.00 N ATOM 468 CA LEU B 11 -0.439 -3.331 -11.983 1.00 25.00 C ATOM 469 C LEU B 11 -0.149 -1.991 -12.651 1.00 25.00 C ATOM 470 O LEU B 11 -0.917 -1.041 -12.500 1.00 25.00 O ATOM 471 CB LEU B 11 0.501 -3.486 -10.785 1.00 25.00 C ATOM 472 CG LEU B 11 -0.114 -3.287 -9.390 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.984 -3.472 -8.342 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.743 -1.921 -9.248 1.00 25.00 C ATOM 0 H LEU B 11 0.513 -5.075 -12.710 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.474 -3.366 -11.643 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.939 -4.483 -10.824 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.318 -2.774 -10.900 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.904 -4.024 -9.246 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.563 -3.334 -7.346 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.400 -4.476 -8.424 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.773 -2.738 -8.508 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.167 -1.818 -8.249 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.016 -1.153 -9.401 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.532 -1.805 -9.991 1.00 25.00 H new ATOM 486 N VAL B 12 0.938 -1.932 -13.409 1.00 25.00 N ATOM 487 CA VAL B 12 1.301 -0.690 -14.108 1.00 25.00 C ATOM 488 C VAL B 12 0.193 -0.317 -15.093 1.00 25.00 C ATOM 489 O VAL B 12 -0.221 0.836 -15.160 1.00 25.00 O ATOM 490 CB VAL B 12 2.661 -0.820 -14.882 1.00 25.00 C ATOM 491 CG1 VAL B 12 3.009 0.502 -15.595 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.797 -1.200 -13.914 1.00 25.00 C ATOM 0 H VAL B 12 1.579 -2.711 -13.559 1.00 25.00 H new ATOM 0 HA VAL B 12 1.421 0.088 -13.354 1.00 25.00 H new ATOM 0 HB VAL B 12 2.551 -1.606 -15.629 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.955 0.391 -16.125 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.221 0.750 -16.306 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.098 1.300 -14.858 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.733 -1.286 -14.467 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.897 -0.429 -13.150 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.567 -2.154 -13.440 1.00 25.00 H new ATOM 502 N GLU B 13 -0.324 -1.294 -15.821 1.00 25.00 N ATOM 503 CA GLU B 13 -1.439 -1.059 -16.749 1.00 25.00 C ATOM 504 C GLU B 13 -2.643 -0.500 -16.012 1.00 25.00 C ATOM 505 O GLU B 13 -3.266 0.423 -16.478 1.00 25.00 O ATOM 506 CB GLU B 13 -1.858 -2.356 -17.436 1.00 25.00 C ATOM 507 CG GLU B 13 -1.023 -2.709 -18.644 1.00 25.00 C ATOM 508 CD GLU B 13 -1.400 -4.040 -19.234 1.00 25.00 C ATOM 509 OE1 GLU B 13 -1.711 -5.007 -18.580 1.00 25.00 O ATOM 510 OE2 GLU B 13 -1.395 -4.050 -20.513 1.00 25.00 O ATOM 0 H GLU B 13 0.004 -2.259 -15.793 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.094 -0.342 -17.494 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.799 -3.172 -16.716 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.901 -2.273 -17.740 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.139 -1.933 -19.401 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.030 -2.725 -18.362 1.00 25.00 H new ATOM 518 N ALA B 14 -2.977 -1.067 -14.865 1.00 25.00 N ATOM 519 CA ALA B 14 -4.139 -0.594 -14.111 1.00 25.00 C ATOM 520 C ALA B 14 -3.959 0.869 -13.727 1.00 25.00 C ATOM 521 O ALA B 14 -4.867 1.681 -13.911 1.00 25.00 O ATOM 522 CB ALA B 14 -4.337 -1.447 -12.888 1.00 25.00 C ATOM 0 H ALA B 14 -2.473 -1.843 -14.436 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.028 -0.674 -14.737 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.203 -1.090 -12.331 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.501 -2.482 -13.189 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.451 -1.389 -12.256 1.00 25.00 H new ATOM 528 N LEU B 15 -2.782 1.200 -13.217 1.00 25.00 N ATOM 529 CA LEU B 15 -2.473 2.572 -12.823 1.00 25.00 C ATOM 530 C LEU B 15 -2.515 3.521 -14.030 1.00 25.00 C ATOM 531 O LEU B 15 -2.976 4.658 -13.927 1.00 25.00 O ATOM 532 CB LEU B 15 -1.097 2.609 -12.154 1.00 25.00 C ATOM 533 CG LEU B 15 -1.054 3.277 -10.774 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.337 3.063 -10.174 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.363 4.779 -10.817 1.00 25.00 C ATOM 0 H LEU B 15 -2.022 0.537 -13.065 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.229 2.912 -12.115 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.732 1.587 -12.055 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.405 3.132 -12.814 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.830 2.816 -10.163 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.385 3.532 -9.191 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.531 1.995 -10.076 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.087 3.509 -10.827 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.316 5.189 -9.808 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.631 5.283 -11.448 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.362 4.933 -11.225 1.00 25.00 H new ATOM 547 N TYR B 16 -2.080 3.039 -15.183 1.00 25.00 N ATOM 548 CA TYR B 16 -2.167 3.831 -16.411 1.00 25.00 C ATOM 549 C TYR B 16 -3.631 4.035 -16.829 1.00 25.00 C ATOM 550 O TYR B 16 -4.009 5.127 -17.232 1.00 25.00 O ATOM 551 CB TYR B 16 -1.414 3.147 -17.561 1.00 25.00 C ATOM 552 CG TYR B 16 -1.711 3.789 -18.894 1.00 25.00 C ATOM 553 CD1 TYR B 16 -1.061 4.971 -19.294 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.685 3.236 -19.763 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.368 5.594 -20.547 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.993 3.850 -21.012 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.322 5.025 -21.386 1.00 25.00 C ATOM 558 OH TYR B 16 -2.610 5.628 -22.590 1.00 25.00 O ATOM 0 H TYR B 16 -1.666 2.114 -15.300 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.710 4.799 -16.204 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.342 3.191 -17.369 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.689 2.093 -17.597 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.319 5.415 -18.647 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.203 2.334 -19.474 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.861 6.502 -20.840 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.736 3.415 -21.665 1.00 25.00 H new ATOM 0 HH TYR B 16 -3.296 5.109 -23.060 1.00 25.00 H new ATOM 568 N LEU B 17 -4.460 3.013 -16.716 1.00 25.00 N ATOM 569 CA LEU B 17 -5.842 3.127 -17.164 1.00 25.00 C ATOM 570 C LEU B 17 -6.612 4.119 -16.303 1.00 25.00 C ATOM 571 O LEU B 17 -7.380 4.937 -16.814 1.00 25.00 O ATOM 572 CB LEU B 17 -6.538 1.759 -17.118 1.00 25.00 C ATOM 573 CG LEU B 17 -6.063 0.732 -18.155 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.567 -0.657 -17.765 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.524 1.082 -19.572 1.00 25.00 C ATOM 0 H LEU B 17 -4.209 2.106 -16.324 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.830 3.489 -18.192 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.398 1.335 -16.124 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.609 1.913 -17.251 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.973 0.745 -18.161 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.230 -1.386 -18.501 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.175 -0.924 -16.784 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.656 -0.653 -17.731 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.163 0.326 -20.269 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.613 1.114 -19.603 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.125 2.056 -19.854 1.00 25.00 H new ATOM 587 N VAL B 18 -6.386 4.062 -14.993 1.00 25.00 N ATOM 588 CA VAL B 18 -7.092 4.954 -14.081 1.00 25.00 C ATOM 589 C VAL B 18 -6.491 6.374 -14.027 1.00 25.00 C ATOM 590 O VAL B 18 -7.235 7.340 -13.862 1.00 25.00 O ATOM 591 CB VAL B 18 -7.181 4.323 -12.654 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.821 4.175 -12.008 1.00 25.00 C ATOM 593 CG2 VAL B 18 -8.103 5.122 -11.757 1.00 25.00 C ATOM 0 H VAL B 18 -5.732 3.420 -14.546 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.100 5.071 -14.479 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.597 3.324 -12.781 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.934 3.732 -11.018 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.194 3.531 -12.624 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.354 5.155 -11.916 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -8.144 4.658 -10.772 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.726 6.141 -11.663 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -9.103 5.143 -12.190 1.00 25.00 H new ATOM 603 N CYS B 19 -5.185 6.519 -14.166 1.00 25.00 N ATOM 604 CA CYS B 19 -4.544 7.836 -14.027 1.00 25.00 C ATOM 605 C CYS B 19 -3.653 8.270 -15.182 1.00 25.00 C ATOM 606 O CYS B 19 -3.556 9.452 -15.488 1.00 25.00 O ATOM 607 CB CYS B 19 -3.704 7.844 -12.757 1.00 25.00 C ATOM 608 SG CYS B 19 -3.331 9.526 -12.182 1.00 25.00 S ATOM 0 H CYS B 19 -4.543 5.754 -14.373 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.369 8.548 -14.004 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -4.233 7.304 -11.972 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.771 7.310 -12.939 1.00 25.00 H new ATOM 0 HG CYS B 19 -2.616 9.465 -11.098 1.00 25.00 H new ATOM 613 N GLY B 20 -2.996 7.323 -15.832 1.00 25.00 N ATOM 614 CA GLY B 20 -2.088 7.671 -16.908 1.00 25.00 C ATOM 615 C GLY B 20 -2.791 8.326 -18.083 1.00 25.00 C ATOM 616 O GLY B 20 -2.277 9.273 -18.671 1.00 25.00 O ATOM 0 H GLY B 20 -3.073 6.325 -15.637 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.322 8.346 -16.527 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.578 6.771 -17.252 1.00 25.00 H new