USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, 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 8 THR OG1 : rot -172:sc= -0.047 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0973 K(o=-0.097,f=-2.3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0.00917 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.52! C(o=-1.5!,f=-3.8!) USER MOD Single : A 18 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.398 USER MOD Single : A 21 ASN : amide:sc= -0.216 K(o=-0.22,f=-2.3!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -2! F(o=-2.7,f=-2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -3.55! C(o=-5!,f=-3.5!) USER MOD Single : B 26 TYR OH : rot 180:sc= -0.86 USER MOD Single : B 27 THR OG1 : rot -58:sc= 0.684 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.218 4.187 6.183 1.00 0.00 N ATOM 11 CA ILE A 2 -0.083 3.278 5.875 1.00 0.00 C ATOM 12 C ILE A 2 0.946 4.017 5.011 1.00 0.00 C ATOM 13 O ILE A 2 2.009 3.505 4.720 1.00 0.00 O ATOM 14 CB ILE A 2 -0.643 2.059 5.132 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.143 0.805 5.504 1.00 0.00 C ATOM 16 CG2 ILE A 2 -0.575 2.268 3.611 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.669 -0.430 5.103 1.00 0.00 C ATOM 0 HA ILE A 2 0.415 2.953 6.789 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.685 1.936 5.427 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.108 0.802 4.998 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.345 0.791 6.575 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.978 1.391 3.105 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.161 3.145 3.338 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.462 2.416 3.310 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.114 -1.331 5.365 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.623 -0.425 5.630 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.848 -0.414 4.028 1.00 0.00 H new ATOM 29 N VAL A 3 0.634 5.215 4.591 1.00 0.00 N ATOM 30 CA VAL A 3 1.588 5.981 3.742 1.00 0.00 C ATOM 31 C VAL A 3 2.716 6.535 4.613 1.00 0.00 C ATOM 32 O VAL A 3 3.855 6.605 4.199 1.00 0.00 O ATOM 33 CB VAL A 3 0.852 7.138 3.065 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.840 7.954 2.229 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.245 6.581 2.155 1.00 0.00 C ATOM 0 H VAL A 3 -0.241 5.695 4.800 1.00 0.00 H new ATOM 0 HA VAL A 3 2.007 5.322 2.982 1.00 0.00 H new ATOM 0 HB VAL A 3 0.405 7.778 3.826 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.315 8.778 1.747 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.623 8.351 2.876 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.288 7.315 1.468 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.770 7.405 1.672 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.203 5.941 1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.950 6.000 2.749 1.00 0.00 H new ATOM 45 N GLU A 4 2.409 6.928 5.818 1.00 0.00 N ATOM 46 CA GLU A 4 3.466 7.475 6.715 1.00 0.00 C ATOM 47 C GLU A 4 4.385 6.339 7.177 1.00 0.00 C ATOM 48 O GLU A 4 5.354 6.560 7.875 1.00 0.00 O ATOM 49 CB GLU A 4 2.812 8.130 7.934 1.00 0.00 C ATOM 50 CG GLU A 4 3.838 9.004 8.657 1.00 0.00 C ATOM 51 CD GLU A 4 3.295 9.401 10.032 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.120 9.182 10.268 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.067 9.916 10.825 1.00 0.00 O ATOM 0 H GLU A 4 1.472 6.894 6.221 1.00 0.00 H new ATOM 0 HA GLU A 4 4.052 8.218 6.174 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.960 8.734 7.622 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.430 7.365 8.610 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.778 8.463 8.768 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.051 9.896 8.067 1.00 0.00 H new ATOM 60 N GLN A 5 4.086 5.126 6.796 1.00 0.00 N ATOM 61 CA GLN A 5 4.943 3.981 7.217 1.00 0.00 C ATOM 62 C GLN A 5 5.458 3.241 5.980 1.00 0.00 C ATOM 63 O GLN A 5 6.432 2.515 6.039 1.00 0.00 O ATOM 64 CB GLN A 5 4.114 3.019 8.070 1.00 0.00 C ATOM 65 CG GLN A 5 5.024 1.925 8.635 1.00 0.00 C ATOM 66 CD GLN A 5 5.636 2.401 9.955 1.00 0.00 C ATOM 67 OE1 GLN A 5 6.366 3.371 9.983 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.368 1.751 11.055 1.00 0.00 N ATOM 0 H GLN A 5 3.287 4.879 6.212 1.00 0.00 H new ATOM 0 HA GLN A 5 5.789 4.354 7.795 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.631 3.561 8.883 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.322 2.573 7.469 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.454 1.010 8.795 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.813 1.688 7.921 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.755 0.936 11.030 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.772 2.058 11.940 1.00 0.00 H new ATOM 77 N CYS A 6 4.808 3.411 4.863 1.00 0.00 N ATOM 78 CA CYS A 6 5.250 2.715 3.621 1.00 0.00 C ATOM 79 C CYS A 6 6.066 3.673 2.753 1.00 0.00 C ATOM 80 O CYS A 6 7.193 3.397 2.397 1.00 0.00 O ATOM 81 CB CYS A 6 4.021 2.256 2.837 1.00 0.00 C ATOM 82 SG CYS A 6 3.230 0.876 3.698 1.00 0.00 S ATOM 0 H CYS A 6 3.986 4.005 4.756 1.00 0.00 H new ATOM 0 HA CYS A 6 5.864 1.855 3.889 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.317 3.081 2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.312 1.951 1.832 1.00 0.00 H new ATOM 87 N CYS A 7 5.498 4.793 2.403 1.00 0.00 N ATOM 88 CA CYS A 7 6.233 5.766 1.550 1.00 0.00 C ATOM 89 C CYS A 7 7.399 6.368 2.337 1.00 0.00 C ATOM 90 O CYS A 7 8.529 6.355 1.895 1.00 0.00 O ATOM 91 CB CYS A 7 5.276 6.878 1.115 1.00 0.00 C ATOM 92 SG CYS A 7 6.213 8.228 0.352 1.00 0.00 S ATOM 0 H CYS A 7 4.556 5.076 2.671 1.00 0.00 H new ATOM 0 HA CYS A 7 6.624 5.255 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.545 6.486 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.720 7.250 1.976 1.00 0.00 H new ATOM 97 N THR A 8 7.139 6.900 3.500 1.00 0.00 N ATOM 98 CA THR A 8 8.243 7.502 4.300 1.00 0.00 C ATOM 99 C THR A 8 9.304 6.437 4.587 1.00 0.00 C ATOM 100 O THR A 8 10.458 6.591 4.238 1.00 0.00 O ATOM 101 CB THR A 8 7.683 8.039 5.621 1.00 0.00 C ATOM 102 OG1 THR A 8 7.046 6.984 6.326 1.00 0.00 O ATOM 103 CG2 THR A 8 6.672 9.150 5.332 1.00 0.00 C ATOM 0 H THR A 8 6.215 6.944 3.929 1.00 0.00 H new ATOM 0 HA THR A 8 8.694 8.321 3.739 1.00 0.00 H new ATOM 0 HB THR A 8 8.496 8.440 6.227 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.583 7.347 7.110 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.273 9.532 6.272 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.164 9.958 4.791 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.857 8.752 4.727 1.00 0.00 H new ATOM 111 N SER A 9 8.926 5.359 5.216 1.00 0.00 N ATOM 112 CA SER A 9 9.916 4.288 5.519 1.00 0.00 C ATOM 113 C SER A 9 9.660 3.084 4.606 1.00 0.00 C ATOM 114 O SER A 9 9.244 3.231 3.475 1.00 0.00 O ATOM 115 CB SER A 9 9.776 3.864 6.981 1.00 0.00 C ATOM 116 OG SER A 9 9.160 4.914 7.716 1.00 0.00 O ATOM 0 H SER A 9 7.975 5.173 5.533 1.00 0.00 H new ATOM 0 HA SER A 9 10.925 4.664 5.347 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.179 2.955 7.053 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.756 3.636 7.401 1.00 0.00 H new ATOM 0 HG SER A 9 9.067 4.646 8.654 1.00 0.00 H new ATOM 122 N ILE A 10 9.905 1.894 5.087 1.00 0.00 N ATOM 123 CA ILE A 10 9.673 0.687 4.245 1.00 0.00 C ATOM 124 C ILE A 10 8.793 -0.303 5.010 1.00 0.00 C ATOM 125 O ILE A 10 9.278 -1.207 5.663 1.00 0.00 O ATOM 126 CB ILE A 10 11.013 0.030 3.912 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.976 1.086 3.367 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.799 -1.060 2.859 1.00 0.00 C ATOM 129 CD1 ILE A 10 13.192 0.401 2.742 1.00 0.00 C ATOM 0 H ILE A 10 10.256 1.707 6.026 1.00 0.00 H new ATOM 0 HA ILE A 10 9.175 0.978 3.320 1.00 0.00 H new ATOM 0 HB ILE A 10 11.435 -0.415 4.813 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.472 1.703 2.623 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.294 1.751 4.170 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.754 -1.529 2.621 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.113 -1.812 3.248 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.378 -0.617 1.957 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.876 1.156 2.355 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.702 -0.197 3.498 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.866 -0.246 1.927 1.00 0.00 H new ATOM 141 N CYS A 11 7.500 -0.139 4.937 1.00 0.00 N ATOM 142 CA CYS A 11 6.586 -1.067 5.662 1.00 0.00 C ATOM 143 C CYS A 11 6.678 -2.468 5.051 1.00 0.00 C ATOM 144 O CYS A 11 7.482 -2.722 4.175 1.00 0.00 O ATOM 145 CB CYS A 11 5.150 -0.555 5.541 1.00 0.00 C ATOM 146 SG CYS A 11 4.667 -0.539 3.797 1.00 0.00 S ATOM 0 H CYS A 11 7.037 0.598 4.406 1.00 0.00 H new ATOM 0 HA CYS A 11 6.875 -1.113 6.712 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.475 -1.193 6.112 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.072 0.448 5.961 1.00 0.00 H new ATOM 151 N SER A 12 5.859 -3.376 5.508 1.00 0.00 N ATOM 152 CA SER A 12 5.898 -4.761 4.958 1.00 0.00 C ATOM 153 C SER A 12 4.599 -5.050 4.202 1.00 0.00 C ATOM 154 O SER A 12 3.634 -4.317 4.302 1.00 0.00 O ATOM 155 CB SER A 12 6.043 -5.761 6.106 1.00 0.00 C ATOM 156 OG SER A 12 5.322 -5.285 7.235 1.00 0.00 O ATOM 0 H SER A 12 5.165 -3.219 6.238 1.00 0.00 H new ATOM 0 HA SER A 12 6.745 -4.855 4.279 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.665 -6.737 5.803 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.095 -5.891 6.360 1.00 0.00 H new ATOM 0 HG SER A 12 5.411 -5.924 7.973 1.00 0.00 H new ATOM 162 N LEU A 13 4.564 -6.115 3.448 1.00 0.00 N ATOM 163 CA LEU A 13 3.326 -6.453 2.692 1.00 0.00 C ATOM 164 C LEU A 13 2.201 -6.762 3.682 1.00 0.00 C ATOM 165 O LEU A 13 1.033 -6.715 3.346 1.00 0.00 O ATOM 166 CB LEU A 13 3.581 -7.675 1.806 1.00 0.00 C ATOM 167 CG LEU A 13 3.253 -7.334 0.351 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.784 -6.922 0.239 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.143 -6.178 -0.114 1.00 0.00 C ATOM 0 H LEU A 13 5.340 -6.765 3.323 1.00 0.00 H new ATOM 0 HA LEU A 13 3.040 -5.609 2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.622 -7.987 1.891 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.969 -8.513 2.140 1.00 0.00 H new ATOM 0 HG LEU A 13 3.433 -8.208 -0.275 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.552 -6.679 -0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.149 -7.744 0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.602 -6.049 0.865 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.910 -5.934 -1.151 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.963 -5.305 0.513 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.190 -6.471 -0.036 1.00 0.00 H new ATOM 181 N TYR A 14 2.543 -7.075 4.902 1.00 0.00 N ATOM 182 CA TYR A 14 1.496 -7.383 5.919 1.00 0.00 C ATOM 183 C TYR A 14 0.730 -6.105 6.265 1.00 0.00 C ATOM 184 O TYR A 14 -0.430 -6.146 6.629 1.00 0.00 O ATOM 185 CB TYR A 14 2.163 -7.938 7.182 1.00 0.00 C ATOM 186 CG TYR A 14 1.158 -7.976 8.308 1.00 0.00 C ATOM 187 CD1 TYR A 14 0.114 -8.907 8.284 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.271 -7.078 9.378 1.00 0.00 C ATOM 189 CE1 TYR A 14 -0.818 -8.942 9.328 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.341 -7.113 10.422 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.706 -8.043 10.396 1.00 0.00 C ATOM 192 OH TYR A 14 -1.625 -8.078 11.425 1.00 0.00 O ATOM 0 H TYR A 14 3.504 -7.131 5.239 1.00 0.00 H new ATOM 0 HA TYR A 14 0.803 -8.123 5.518 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.550 -8.939 6.992 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.013 -7.315 7.460 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.027 -9.599 7.460 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.076 -6.359 9.396 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.623 -9.662 9.310 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.430 -6.423 11.248 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.403 -7.389 12.086 1.00 0.00 H new ATOM 202 N GLN A 15 1.363 -4.970 6.152 1.00 0.00 N ATOM 203 CA GLN A 15 0.664 -3.696 6.474 1.00 0.00 C ATOM 204 C GLN A 15 -0.436 -3.447 5.440 1.00 0.00 C ATOM 205 O GLN A 15 -1.555 -3.120 5.779 1.00 0.00 O ATOM 206 CB GLN A 15 1.666 -2.540 6.451 1.00 0.00 C ATOM 207 CG GLN A 15 2.588 -2.641 7.668 1.00 0.00 C ATOM 208 CD GLN A 15 1.746 -2.678 8.946 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.585 -2.316 8.934 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.283 -3.103 10.059 1.00 0.00 N ATOM 0 H GLN A 15 2.332 -4.870 5.851 1.00 0.00 H new ATOM 0 HA GLN A 15 0.220 -3.764 7.467 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.253 -2.571 5.533 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.138 -1.586 6.459 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.202 -3.539 7.599 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.269 -1.790 7.693 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.256 -3.407 10.072 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.729 -3.131 10.915 1.00 0.00 H new ATOM 219 N LEU A 16 -0.125 -3.594 4.180 1.00 0.00 N ATOM 220 CA LEU A 16 -1.153 -3.366 3.128 1.00 0.00 C ATOM 221 C LEU A 16 -2.313 -4.343 3.324 1.00 0.00 C ATOM 222 O LEU A 16 -3.364 -4.195 2.733 1.00 0.00 O ATOM 223 CB LEU A 16 -0.537 -3.581 1.743 1.00 0.00 C ATOM 224 CG LEU A 16 0.673 -2.657 1.529 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.793 -2.334 0.044 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.503 -1.342 2.302 1.00 0.00 C ATOM 0 H LEU A 16 0.797 -3.862 3.835 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.520 -2.343 3.205 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.229 -4.621 1.636 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.286 -3.390 0.974 1.00 0.00 H new ATOM 0 HG LEU A 16 1.566 -3.167 1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.649 -1.679 -0.118 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.931 -3.257 -0.519 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.115 -1.835 -0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.372 -0.706 2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.394 -0.829 1.955 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.410 -1.555 3.367 1.00 0.00 H new ATOM 238 N GLU A 17 -2.141 -5.335 4.154 1.00 0.00 N ATOM 239 CA GLU A 17 -3.250 -6.298 4.386 1.00 0.00 C ATOM 240 C GLU A 17 -4.434 -5.532 4.977 1.00 0.00 C ATOM 241 O GLU A 17 -5.580 -5.809 4.680 1.00 0.00 O ATOM 242 CB GLU A 17 -2.792 -7.382 5.361 1.00 0.00 C ATOM 243 CG GLU A 17 -1.721 -8.247 4.692 1.00 0.00 C ATOM 244 CD GLU A 17 -1.527 -9.534 5.493 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.213 -9.698 6.489 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.699 -10.338 5.097 1.00 0.00 O ATOM 0 H GLU A 17 -1.285 -5.518 4.678 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.543 -6.772 3.449 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.393 -6.927 6.268 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.639 -7.999 5.660 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.017 -8.484 3.670 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.781 -7.698 4.633 1.00 0.00 H new ATOM 253 N ASN A 18 -4.159 -4.556 5.800 1.00 0.00 N ATOM 254 CA ASN A 18 -5.258 -3.747 6.401 1.00 0.00 C ATOM 255 C ASN A 18 -6.089 -3.134 5.276 1.00 0.00 C ATOM 256 O ASN A 18 -7.264 -2.863 5.427 1.00 0.00 O ATOM 257 CB ASN A 18 -4.662 -2.621 7.252 1.00 0.00 C ATOM 258 CG ASN A 18 -4.226 -3.176 8.610 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.523 -4.276 8.659 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -4.530 -2.605 9.639 1.00 0.00 N flip ATOM 0 H ASN A 18 -3.218 -4.284 6.083 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.882 -4.384 7.028 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.809 -2.177 6.739 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.398 -1.829 7.391 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.079 -1.746 9.603 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.236 -2.985 10.539 1.00 0.00 H new ATOM 267 N TYR A 19 -5.474 -2.908 4.149 1.00 0.00 N ATOM 268 CA TYR A 19 -6.198 -2.300 2.997 1.00 0.00 C ATOM 269 C TYR A 19 -7.015 -3.355 2.244 1.00 0.00 C ATOM 270 O TYR A 19 -7.145 -3.298 1.042 1.00 0.00 O ATOM 271 CB TYR A 19 -5.174 -1.684 2.043 1.00 0.00 C ATOM 272 CG TYR A 19 -4.938 -0.262 2.446 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.882 0.714 2.117 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.788 0.079 3.159 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.679 2.042 2.505 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.587 1.405 3.545 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.530 2.388 3.222 1.00 0.00 C ATOM 278 OH TYR A 19 -4.324 3.696 3.608 1.00 0.00 O ATOM 0 H TYR A 19 -4.492 -3.120 3.975 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.881 -1.538 3.373 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.241 -2.246 2.076 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.538 -1.731 1.017 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.769 0.443 1.563 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.059 -0.677 3.410 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.408 2.798 2.252 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.698 1.675 4.096 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.478 3.763 4.098 1.00 0.00 H new ATOM 288 N CYS A 20 -7.578 -4.310 2.933 1.00 0.00 N ATOM 289 CA CYS A 20 -8.389 -5.343 2.232 1.00 0.00 C ATOM 290 C CYS A 20 -9.744 -5.483 2.929 1.00 0.00 C ATOM 291 O CYS A 20 -9.819 -5.648 4.131 1.00 0.00 O ATOM 292 CB CYS A 20 -7.657 -6.685 2.269 1.00 0.00 C ATOM 293 SG CYS A 20 -6.130 -6.573 1.302 1.00 0.00 S ATOM 0 H CYS A 20 -7.512 -4.419 3.945 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.540 -5.043 1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.427 -6.957 3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.297 -7.471 1.867 1.00 0.00 H new ATOM 298 N ASN A 21 -10.816 -5.416 2.187 1.00 0.00 N ATOM 299 CA ASN A 21 -12.163 -5.544 2.812 1.00 0.00 C ATOM 300 C ASN A 21 -12.490 -7.022 3.020 1.00 0.00 C ATOM 301 O ASN A 21 -11.586 -7.768 3.359 1.00 0.00 O ATOM 302 CB ASN A 21 -13.214 -4.911 1.896 1.00 0.00 C ATOM 303 CG ASN A 21 -14.433 -4.502 2.724 1.00 0.00 C ATOM 304 OD1 ASN A 21 -14.318 -4.223 3.902 1.00 0.00 O ATOM 305 ND2 ASN A 21 -15.607 -4.458 2.155 1.00 0.00 N ATOM 306 OXT ASN A 21 -13.640 -7.386 2.837 1.00 0.00 O ATOM 0 H ASN A 21 -10.817 -5.278 1.176 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.167 -5.033 3.775 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.795 -4.040 1.392 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.509 -5.618 1.120 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -16.427 -4.190 2.698 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.704 -4.692 1.167 1.00 0.00 H new ATOM 366 N GLN B 4 9.832 -1.381 -0.989 1.00 0.00 N ATOM 367 CA GLN B 4 10.487 -0.044 -0.947 1.00 0.00 C ATOM 368 C GLN B 4 9.474 1.006 -0.486 1.00 0.00 C ATOM 369 O GLN B 4 8.550 0.715 0.246 1.00 0.00 O ATOM 370 CB GLN B 4 10.999 0.314 -2.343 1.00 0.00 C ATOM 371 CG GLN B 4 11.533 -0.946 -3.029 1.00 0.00 C ATOM 372 CD GLN B 4 12.399 -0.546 -4.226 1.00 0.00 C ATOM 373 OE1 GLN B 4 12.125 0.435 -4.888 1.00 0.00 O ATOM 374 NE2 GLN B 4 13.439 -1.271 -4.534 1.00 0.00 N ATOM 0 HA GLN B 4 11.324 -0.069 -0.249 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.195 0.751 -2.936 1.00 0.00 H new ATOM 0 HB3 GLN B 4 11.787 1.064 -2.272 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.118 -1.537 -2.324 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.704 -1.573 -3.359 1.00 0.00 H new ATOM 0 HE21 GLN B 4 13.669 -2.095 -3.978 1.00 0.00 H new ATOM 0 HE22 GLN B 4 14.022 -1.014 -5.331 1.00 0.00 H new ATOM 383 N HIS B 5 9.642 2.229 -0.911 1.00 0.00 N ATOM 384 CA HIS B 5 8.691 3.299 -0.500 1.00 0.00 C ATOM 385 C HIS B 5 7.591 3.433 -1.555 1.00 0.00 C ATOM 386 O HIS B 5 7.847 3.366 -2.741 1.00 0.00 O ATOM 387 CB HIS B 5 9.451 4.621 -0.369 1.00 0.00 C ATOM 388 CG HIS B 5 10.663 4.413 0.498 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.943 4.783 1.792 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 11.782 3.729 0.050 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 12.213 4.336 2.143 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 12.674 3.708 1.058 1.00 0.00 N flip ATOM 0 H HIS B 5 10.397 2.533 -1.525 1.00 0.00 H new ATOM 0 HA HIS B 5 8.238 3.045 0.458 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.751 4.981 -1.353 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.805 5.384 0.066 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.315 5.306 2.402 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.914 3.293 -0.929 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.717 4.468 3.089 1.00 0.00 H new ATOM 400 N LEU B 6 6.366 3.609 -1.137 1.00 0.00 N ATOM 401 CA LEU B 6 5.255 3.730 -2.123 1.00 0.00 C ATOM 402 C LEU B 6 4.514 5.054 -1.926 1.00 0.00 C ATOM 403 O LEU B 6 3.720 5.202 -1.019 1.00 0.00 O ATOM 404 CB LEU B 6 4.280 2.570 -1.928 1.00 0.00 C ATOM 405 CG LEU B 6 5.056 1.254 -1.912 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.271 0.205 -1.122 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.257 0.765 -3.348 1.00 0.00 C ATOM 0 H LEU B 6 6.088 3.674 -0.158 1.00 0.00 H new ATOM 0 HA LEU B 6 5.669 3.703 -3.131 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.732 2.694 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.543 2.561 -2.731 1.00 0.00 H new ATOM 0 HG LEU B 6 6.026 1.411 -1.440 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.826 -0.733 -1.112 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.127 0.553 -0.099 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.300 0.047 -1.592 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.811 -0.174 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.286 0.609 -3.819 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.818 1.511 -3.911 1.00 0.00 H new ATOM 419 N CYS B 7 4.756 6.014 -2.777 1.00 0.00 N ATOM 420 CA CYS B 7 4.057 7.323 -2.643 1.00 0.00 C ATOM 421 C CYS B 7 3.248 7.602 -3.910 1.00 0.00 C ATOM 422 O CYS B 7 3.795 7.768 -4.983 1.00 0.00 O ATOM 423 CB CYS B 7 5.079 8.437 -2.444 1.00 0.00 C ATOM 424 SG CYS B 7 4.858 9.175 -0.807 1.00 0.00 S ATOM 0 H CYS B 7 5.408 5.948 -3.559 1.00 0.00 H new ATOM 0 HA CYS B 7 3.390 7.285 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.089 8.040 -2.542 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.959 9.197 -3.216 1.00 0.00 H new ATOM 429 N GLY B 8 1.948 7.659 -3.795 1.00 0.00 N ATOM 430 CA GLY B 8 1.106 7.934 -4.994 1.00 0.00 C ATOM 431 C GLY B 8 0.420 6.647 -5.456 1.00 0.00 C ATOM 432 O GLY B 8 -0.053 5.862 -4.659 1.00 0.00 O ATOM 0 H GLY B 8 1.434 7.527 -2.924 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.358 8.690 -4.758 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.723 8.336 -5.798 1.00 0.00 H new ATOM 436 N SER B 9 0.363 6.429 -6.742 1.00 0.00 N ATOM 437 CA SER B 9 -0.293 5.196 -7.262 1.00 0.00 C ATOM 438 C SER B 9 0.619 3.990 -7.030 1.00 0.00 C ATOM 439 O SER B 9 0.251 2.862 -7.292 1.00 0.00 O ATOM 440 CB SER B 9 -0.551 5.355 -8.760 1.00 0.00 C ATOM 441 OG SER B 9 0.669 5.675 -9.416 1.00 0.00 O ATOM 0 H SER B 9 0.743 7.052 -7.455 1.00 0.00 H new ATOM 0 HA SER B 9 -1.237 5.040 -6.740 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.966 4.434 -9.169 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.287 6.140 -8.933 1.00 0.00 H new ATOM 0 HG SER B 9 0.507 5.776 -10.377 1.00 0.00 H new ATOM 447 N HIS B 10 1.808 4.217 -6.540 1.00 0.00 N ATOM 448 CA HIS B 10 2.739 3.080 -6.293 1.00 0.00 C ATOM 449 C HIS B 10 2.201 2.221 -5.147 1.00 0.00 C ATOM 450 O HIS B 10 2.129 1.013 -5.247 1.00 0.00 O ATOM 451 CB HIS B 10 4.121 3.624 -5.926 1.00 0.00 C ATOM 452 CG HIS B 10 4.874 3.957 -7.185 1.00 0.00 C ATOM 453 ND1 HIS B 10 4.625 5.113 -7.912 1.00 0.00 N ATOM 454 CD2 HIS B 10 5.866 3.295 -7.864 1.00 0.00 C ATOM 455 CE1 HIS B 10 5.451 5.109 -8.973 1.00 0.00 C ATOM 456 NE2 HIS B 10 6.228 4.024 -8.994 1.00 0.00 N ATOM 0 H HIS B 10 2.174 5.139 -6.301 1.00 0.00 H new ATOM 0 HA HIS B 10 2.819 2.471 -7.193 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.021 4.512 -5.302 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.672 2.886 -5.343 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.300 2.352 -7.567 1.00 0.00 H new ATOM 0 HE1 HIS B 10 5.482 5.890 -9.719 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.935 3.781 -9.688 1.00 0.00 H new ATOM 464 N LEU B 11 1.817 2.834 -4.060 1.00 0.00 N ATOM 465 CA LEU B 11 1.282 2.043 -2.916 1.00 0.00 C ATOM 466 C LEU B 11 -0.013 1.351 -3.344 1.00 0.00 C ATOM 467 O LEU B 11 -0.301 0.245 -2.934 1.00 0.00 O ATOM 468 CB LEU B 11 0.997 2.971 -1.733 1.00 0.00 C ATOM 469 CG LEU B 11 1.440 2.291 -0.438 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.896 3.350 0.567 1.00 0.00 C ATOM 471 CD2 LEU B 11 0.267 1.502 0.151 1.00 0.00 C ATOM 0 H LEU B 11 1.850 3.843 -3.915 1.00 0.00 H new ATOM 0 HA LEU B 11 2.017 1.296 -2.617 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.527 3.915 -1.861 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.066 3.206 -1.688 1.00 0.00 H new ATOM 0 HG LEU B 11 2.266 1.613 -0.650 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.212 2.864 1.490 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.731 3.912 0.149 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.071 4.030 0.779 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.582 1.017 1.075 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.559 2.181 0.362 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.058 0.746 -0.563 1.00 0.00 H new ATOM 483 N VAL B 12 -0.794 1.992 -4.168 1.00 0.00 N ATOM 484 CA VAL B 12 -2.063 1.364 -4.624 1.00 0.00 C ATOM 485 C VAL B 12 -1.737 0.111 -5.435 1.00 0.00 C ATOM 486 O VAL B 12 -2.448 -0.873 -5.394 1.00 0.00 O ATOM 487 CB VAL B 12 -2.843 2.350 -5.496 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.993 1.620 -6.188 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.406 3.471 -4.619 1.00 0.00 C ATOM 0 H VAL B 12 -0.608 2.922 -4.544 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.669 1.096 -3.759 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.178 2.775 -6.248 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.549 2.323 -6.809 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.593 0.821 -6.812 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.659 1.195 -5.437 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.962 4.174 -5.239 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.071 3.046 -3.867 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.586 3.993 -4.125 1.00 0.00 H new ATOM 499 N GLU B 13 -0.658 0.138 -6.169 1.00 0.00 N ATOM 500 CA GLU B 13 -0.278 -1.055 -6.976 1.00 0.00 C ATOM 501 C GLU B 13 0.053 -2.210 -6.032 1.00 0.00 C ATOM 502 O GLU B 13 0.036 -3.364 -6.413 1.00 0.00 O ATOM 503 CB GLU B 13 0.948 -0.725 -7.833 1.00 0.00 C ATOM 504 CG GLU B 13 0.513 0.098 -9.047 1.00 0.00 C ATOM 505 CD GLU B 13 1.729 0.383 -9.933 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.035 -0.447 -10.772 1.00 0.00 O ATOM 507 OE2 GLU B 13 2.332 1.429 -9.756 1.00 0.00 O ATOM 0 H GLU B 13 -0.024 0.934 -6.244 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.105 -1.338 -7.627 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.677 -0.168 -7.245 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.436 -1.644 -8.159 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.245 -0.443 -9.614 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.059 1.034 -8.721 1.00 0.00 H new ATOM 514 N ALA B 14 0.350 -1.908 -4.797 1.00 0.00 N ATOM 515 CA ALA B 14 0.678 -2.983 -3.821 1.00 0.00 C ATOM 516 C ALA B 14 -0.549 -3.264 -2.947 1.00 0.00 C ATOM 517 O ALA B 14 -0.648 -4.298 -2.316 1.00 0.00 O ATOM 518 CB ALA B 14 1.844 -2.532 -2.941 1.00 0.00 C ATOM 0 H ALA B 14 0.379 -0.960 -4.422 1.00 0.00 H new ATOM 0 HA ALA B 14 0.959 -3.891 -4.355 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.085 -3.318 -2.226 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.714 -2.330 -3.565 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.565 -1.626 -2.404 1.00 0.00 H new ATOM 524 N LEU B 15 -1.479 -2.350 -2.904 1.00 0.00 N ATOM 525 CA LEU B 15 -2.697 -2.559 -2.069 1.00 0.00 C ATOM 526 C LEU B 15 -3.630 -3.561 -2.756 1.00 0.00 C ATOM 527 O LEU B 15 -4.124 -4.485 -2.140 1.00 0.00 O ATOM 528 CB LEU B 15 -3.426 -1.223 -1.890 1.00 0.00 C ATOM 529 CG LEU B 15 -2.637 -0.335 -0.925 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.459 0.910 -0.586 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.347 -1.112 0.361 1.00 0.00 C ATOM 0 H LEU B 15 -1.449 -1.466 -3.412 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.404 -2.950 -1.095 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.535 -0.724 -2.853 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.431 -1.394 -1.504 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.699 -0.037 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.896 1.542 0.101 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.671 1.466 -1.499 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.397 0.611 -0.118 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.785 -0.480 1.049 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.287 -1.409 0.826 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.762 -2.001 0.125 1.00 0.00 H new ATOM 543 N HIS B 16 -3.876 -3.383 -4.025 1.00 0.00 N ATOM 544 CA HIS B 16 -4.781 -4.322 -4.750 1.00 0.00 C ATOM 545 C HIS B 16 -4.162 -5.723 -4.765 1.00 0.00 C ATOM 546 O HIS B 16 -4.857 -6.720 -4.805 1.00 0.00 O ATOM 547 CB HIS B 16 -4.981 -3.822 -6.187 1.00 0.00 C ATOM 548 CG HIS B 16 -3.791 -4.185 -7.032 1.00 0.00 C ATOM 549 ND1 HIS B 16 -2.466 -3.850 -6.932 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -3.894 -4.999 -8.149 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -1.753 -4.442 -7.969 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -2.662 -5.123 -8.673 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.490 -2.628 -4.592 1.00 0.00 H new ATOM 0 HA HIS B 16 -5.746 -4.366 -4.245 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -5.885 -4.261 -6.610 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -5.121 -2.741 -6.188 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -4.798 -5.451 -8.529 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.693 -4.367 -8.163 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.447 -5.670 -9.507 1.00 0.00 H new ATOM 560 N LEU B 17 -2.861 -5.804 -4.741 1.00 0.00 N ATOM 561 CA LEU B 17 -2.191 -7.133 -4.761 1.00 0.00 C ATOM 562 C LEU B 17 -2.352 -7.816 -3.401 1.00 0.00 C ATOM 563 O LEU B 17 -2.236 -9.020 -3.283 1.00 0.00 O ATOM 564 CB LEU B 17 -0.703 -6.938 -5.065 1.00 0.00 C ATOM 565 CG LEU B 17 -0.021 -8.298 -5.197 1.00 0.00 C ATOM 566 CD1 LEU B 17 -0.584 -9.043 -6.409 1.00 0.00 C ATOM 567 CD2 LEU B 17 1.482 -8.091 -5.383 1.00 0.00 C ATOM 0 H LEU B 17 -2.231 -5.003 -4.708 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.645 -7.759 -5.529 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.582 -6.369 -5.987 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.232 -6.360 -4.270 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.205 -8.885 -4.297 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.095 -10.013 -6.500 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.657 -9.188 -6.281 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.402 -8.459 -7.311 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.974 -9.059 -5.478 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.660 -7.504 -6.284 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.886 -7.562 -4.520 1.00 0.00 H new ATOM 579 N VAL B 18 -2.613 -7.059 -2.371 1.00 0.00 N ATOM 580 CA VAL B 18 -2.776 -7.668 -1.022 1.00 0.00 C ATOM 581 C VAL B 18 -4.218 -8.148 -0.836 1.00 0.00 C ATOM 582 O VAL B 18 -4.501 -8.971 0.012 1.00 0.00 O ATOM 583 CB VAL B 18 -2.448 -6.627 0.049 1.00 0.00 C ATOM 584 CG1 VAL B 18 -2.308 -7.317 1.407 1.00 0.00 C ATOM 585 CG2 VAL B 18 -1.135 -5.929 -0.308 1.00 0.00 C ATOM 0 H VAL B 18 -2.720 -6.045 -2.406 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.100 -8.518 -0.930 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.250 -5.891 0.099 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.074 -6.575 2.170 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.244 -7.815 1.660 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.506 -8.054 1.360 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.899 -5.186 0.454 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.333 -6.666 -0.358 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -1.236 -5.437 -1.275 1.00 0.00 H new ATOM 595 N CYS B 19 -5.134 -7.638 -1.614 1.00 0.00 N ATOM 596 CA CYS B 19 -6.553 -8.066 -1.467 1.00 0.00 C ATOM 597 C CYS B 19 -6.961 -8.943 -2.656 1.00 0.00 C ATOM 598 O CYS B 19 -7.086 -10.146 -2.534 1.00 0.00 O ATOM 599 CB CYS B 19 -7.446 -6.826 -1.412 1.00 0.00 C ATOM 600 SG CYS B 19 -6.664 -5.572 -0.371 1.00 0.00 S ATOM 0 H CYS B 19 -4.961 -6.946 -2.343 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.665 -8.642 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.605 -6.434 -2.416 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.426 -7.087 -1.013 1.00 0.00 H new ATOM 605 N GLY B 20 -7.170 -8.356 -3.803 1.00 0.00 N ATOM 606 CA GLY B 20 -7.570 -9.165 -4.989 1.00 0.00 C ATOM 607 C GLY B 20 -8.964 -8.744 -5.458 1.00 0.00 C ATOM 608 O GLY B 20 -9.189 -7.611 -5.837 1.00 0.00 O ATOM 0 H GLY B 20 -7.081 -7.354 -3.970 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.849 -9.028 -5.794 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.566 -10.225 -4.735 1.00 0.00 H new ATOM 612 N GLU B 21 -9.904 -9.650 -5.441 1.00 0.00 N ATOM 613 CA GLU B 21 -11.284 -9.313 -5.892 1.00 0.00 C ATOM 614 C GLU B 21 -11.945 -8.365 -4.885 1.00 0.00 C ATOM 615 O GLU B 21 -12.465 -7.327 -5.248 1.00 0.00 O ATOM 616 CB GLU B 21 -12.111 -10.595 -5.997 1.00 0.00 C ATOM 617 CG GLU B 21 -12.961 -10.553 -7.270 1.00 0.00 C ATOM 618 CD GLU B 21 -12.790 -11.864 -8.041 1.00 0.00 C ATOM 619 OE1 GLU B 21 -12.729 -12.901 -7.403 1.00 0.00 O ATOM 620 OE2 GLU B 21 -12.722 -11.805 -9.258 1.00 0.00 O ATOM 0 H GLU B 21 -9.774 -10.614 -5.133 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.234 -8.826 -6.866 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.453 -11.464 -6.015 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.753 -10.699 -5.122 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.010 -10.403 -7.015 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.661 -9.710 -7.893 1.00 0.00 H new ATOM 627 N ARG B 22 -11.940 -8.717 -3.629 1.00 0.00 N ATOM 628 CA ARG B 22 -12.577 -7.843 -2.601 1.00 0.00 C ATOM 629 C ARG B 22 -12.234 -6.378 -2.879 1.00 0.00 C ATOM 630 O ARG B 22 -13.068 -5.503 -2.763 1.00 0.00 O ATOM 631 CB ARG B 22 -12.069 -8.229 -1.215 1.00 0.00 C ATOM 632 CG ARG B 22 -12.920 -9.374 -0.661 1.00 0.00 C ATOM 633 CD ARG B 22 -12.043 -10.307 0.172 1.00 0.00 C ATOM 634 NE ARG B 22 -12.525 -11.711 0.017 1.00 0.00 N ATOM 635 CZ ARG B 22 -11.769 -12.709 0.387 1.00 0.00 C ATOM 636 NH1 ARG B 22 -10.583 -12.486 0.882 1.00 0.00 N ATOM 637 NH2 ARG B 22 -12.202 -13.935 0.256 1.00 0.00 N ATOM 0 H ARG B 22 -11.521 -9.574 -3.268 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.658 -7.973 -2.642 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -11.024 -8.532 -1.271 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -12.116 -7.370 -0.546 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -13.729 -8.976 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -13.382 -9.927 -1.479 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -11.004 -10.230 -0.149 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.075 -10.014 1.221 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.448 -11.891 -0.379 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -10.243 -11.529 0.981 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -9.995 -13.268 1.170 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -13.128 -14.110 -0.134 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -11.614 -14.717 0.544 1.00 0.00 H new ATOM 651 N GLY B 23 -11.012 -6.102 -3.244 1.00 0.00 N ATOM 652 CA GLY B 23 -10.620 -4.693 -3.527 1.00 0.00 C ATOM 653 C GLY B 23 -10.050 -4.055 -2.258 1.00 0.00 C ATOM 654 O GLY B 23 -9.939 -4.690 -1.229 1.00 0.00 O ATOM 0 H GLY B 23 -10.269 -6.791 -3.358 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.878 -4.664 -4.325 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.484 -4.127 -3.874 1.00 0.00 H new ATOM 658 N PHE B 24 -9.686 -2.802 -2.325 1.00 0.00 N ATOM 659 CA PHE B 24 -9.120 -2.126 -1.124 1.00 0.00 C ATOM 660 C PHE B 24 -9.597 -0.674 -1.081 1.00 0.00 C ATOM 661 O PHE B 24 -9.965 -0.101 -2.086 1.00 0.00 O ATOM 662 CB PHE B 24 -7.593 -2.156 -1.198 1.00 0.00 C ATOM 663 CG PHE B 24 -7.148 -1.612 -2.530 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.260 -2.412 -3.666 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.635 -0.315 -2.631 1.00 0.00 C ATOM 666 CE1 PHE B 24 -6.855 -1.920 -4.912 1.00 0.00 C ATOM 667 CE2 PHE B 24 -6.230 0.181 -3.876 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.340 -0.622 -5.018 1.00 0.00 C ATOM 0 H PHE B 24 -9.756 -2.219 -3.159 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.454 -2.644 -0.225 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.167 -1.563 -0.389 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.231 -3.176 -1.070 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.660 -3.412 -3.585 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.551 0.303 -1.750 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.940 -2.541 -5.791 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.833 1.182 -3.956 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.028 -0.241 -5.979 1.00 0.00 H new ATOM 678 N PHE B 25 -9.592 -0.075 0.077 1.00 0.00 N ATOM 679 CA PHE B 25 -10.042 1.341 0.188 1.00 0.00 C ATOM 680 C PHE B 25 -8.835 2.231 0.488 1.00 0.00 C ATOM 681 O PHE B 25 -8.511 2.489 1.631 1.00 0.00 O ATOM 682 CB PHE B 25 -11.068 1.475 1.320 1.00 0.00 C ATOM 683 CG PHE B 25 -10.832 0.402 2.356 1.00 0.00 C ATOM 684 CD1 PHE B 25 -9.839 0.571 3.327 1.00 0.00 C ATOM 685 CD2 PHE B 25 -11.604 -0.766 2.341 1.00 0.00 C ATOM 686 CE1 PHE B 25 -9.618 -0.428 4.286 1.00 0.00 C ATOM 687 CE2 PHE B 25 -11.385 -1.764 3.298 1.00 0.00 C ATOM 688 CZ PHE B 25 -10.390 -1.594 4.270 1.00 0.00 C ATOM 0 H PHE B 25 -9.295 -0.505 0.953 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.503 1.648 -0.751 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.989 2.460 1.780 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -12.078 1.390 0.919 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.242 1.471 3.338 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.369 -0.897 1.590 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.852 -0.297 5.036 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.982 -2.664 3.287 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.219 -2.364 5.008 1.00 0.00 H new ATOM 698 N TYR B 26 -8.165 2.700 -0.526 1.00 0.00 N ATOM 699 CA TYR B 26 -6.979 3.572 -0.293 1.00 0.00 C ATOM 700 C TYR B 26 -7.443 4.920 0.259 1.00 0.00 C ATOM 701 O TYR B 26 -8.615 5.242 0.234 1.00 0.00 O ATOM 702 CB TYR B 26 -6.231 3.786 -1.609 1.00 0.00 C ATOM 703 CG TYR B 26 -4.821 4.248 -1.324 1.00 0.00 C ATOM 704 CD1 TYR B 26 -4.075 3.643 -0.305 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.261 5.286 -2.077 1.00 0.00 C ATOM 706 CE1 TYR B 26 -2.770 4.075 -0.041 1.00 0.00 C ATOM 707 CE2 TYR B 26 -2.955 5.718 -1.814 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.210 5.111 -0.796 1.00 0.00 C ATOM 709 OH TYR B 26 -0.923 5.536 -0.534 1.00 0.00 O ATOM 0 H TYR B 26 -8.386 2.518 -1.505 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.312 3.094 0.425 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.211 2.859 -2.182 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.751 4.526 -2.218 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.507 2.843 0.278 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.836 5.754 -2.862 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.195 3.608 0.746 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.523 6.519 -2.396 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.687 6.262 -1.149 1.00 0.00 H new ATOM 719 N THR B 27 -6.535 5.714 0.759 1.00 0.00 N ATOM 720 CA THR B 27 -6.929 7.038 1.312 1.00 0.00 C ATOM 721 C THR B 27 -6.053 8.139 0.705 1.00 0.00 C ATOM 722 O THR B 27 -5.440 8.904 1.422 1.00 0.00 O ATOM 723 CB THR B 27 -6.744 7.026 2.832 1.00 0.00 C ATOM 724 OG1 THR B 27 -7.135 8.284 3.362 1.00 0.00 O ATOM 725 CG2 THR B 27 -5.275 6.763 3.163 1.00 0.00 C ATOM 0 H THR B 27 -5.539 5.502 0.808 1.00 0.00 H new ATOM 0 HA THR B 27 -7.973 7.233 1.067 1.00 0.00 H new ATOM 0 HB THR B 27 -7.359 6.240 3.271 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.597 8.993 2.952 1.00 0.00 H new ATOM 0 HG21 THR B 27 -5.142 6.754 4.245 1.00 0.00 H new ATOM 0 HG22 THR B 27 -4.977 5.798 2.753 1.00 0.00 H new ATOM 0 HG23 THR B 27 -4.658 7.549 2.728 1.00 0.00 H new