USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 TYR OH : rot -110:sc= 0.0421 USER MOD Set 1.2: B 27 THR OG1 : rot 86:sc= 0.0579 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -140:sc= 1.31 USER MOD Single : A 9 SER OG : rot 11:sc= 0.212 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.19 K(o=-0.19,f=-2.6!) USER MOD Single : B 4 GLN : amide:sc= -0.216 K(o=-0.22,f=-1.2!) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -3.02 F(o=-3.7,f=-3) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0854 USER MOD Single : B 10 HIS : no HD1:sc= -1.02 K(o=-1,f=-2.1!) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -3.11! C(o=-5.2!,f=-3.1!) USER MOD Single : B 26 TYR OH : rot 153:sc= -2.86! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.697 4.748 5.294 1.00 0.00 N ATOM 11 CA ILE A 2 -0.411 4.012 5.467 1.00 0.00 C ATOM 12 C ILE A 2 0.626 4.559 4.490 1.00 0.00 C ATOM 13 O ILE A 2 1.653 3.959 4.256 1.00 0.00 O ATOM 14 CB ILE A 2 -0.646 2.521 5.206 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.696 2.245 3.696 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.979 2.121 5.831 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.700 0.732 3.446 1.00 0.00 C ATOM 0 HA ILE A 2 -0.042 4.145 6.484 1.00 0.00 H new ATOM 0 HB ILE A 2 0.170 1.945 5.643 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.589 2.697 3.263 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.163 2.702 3.205 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.161 1.061 5.653 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.949 2.309 6.904 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.781 2.707 5.383 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.736 0.541 2.374 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.206 0.292 3.863 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.573 0.287 3.923 1.00 0.00 H new ATOM 29 N VAL A 3 0.357 5.695 3.913 1.00 0.00 N ATOM 30 CA VAL A 3 1.319 6.288 2.947 1.00 0.00 C ATOM 31 C VAL A 3 2.410 7.034 3.711 1.00 0.00 C ATOM 32 O VAL A 3 3.556 7.060 3.313 1.00 0.00 O ATOM 33 CB VAL A 3 0.565 7.253 2.036 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.412 7.560 0.800 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.752 6.601 1.613 1.00 0.00 C ATOM 0 H VAL A 3 -0.491 6.240 4.070 1.00 0.00 H new ATOM 0 HA VAL A 3 1.782 5.505 2.347 1.00 0.00 H new ATOM 0 HB VAL A 3 0.363 8.184 2.565 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.872 8.249 0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.354 8.014 1.108 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.615 6.636 0.259 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.301 7.280 0.961 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.544 5.674 1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.351 6.383 2.497 1.00 0.00 H new ATOM 45 N GLU A 4 2.065 7.637 4.814 1.00 0.00 N ATOM 46 CA GLU A 4 3.086 8.372 5.612 1.00 0.00 C ATOM 47 C GLU A 4 3.969 7.369 6.358 1.00 0.00 C ATOM 48 O GLU A 4 4.875 7.740 7.077 1.00 0.00 O ATOM 49 CB GLU A 4 2.384 9.285 6.619 1.00 0.00 C ATOM 50 CG GLU A 4 3.051 10.661 6.612 1.00 0.00 C ATOM 51 CD GLU A 4 2.030 11.721 6.194 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.585 11.672 5.060 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.711 12.565 7.017 1.00 0.00 O ATOM 0 H GLU A 4 1.120 7.653 5.198 1.00 0.00 H new ATOM 0 HA GLU A 4 3.705 8.974 4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.328 9.380 6.365 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.434 8.850 7.617 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.445 10.891 7.602 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.896 10.664 5.924 1.00 0.00 H new ATOM 60 N GLN A 5 3.711 6.098 6.197 1.00 0.00 N ATOM 61 CA GLN A 5 4.531 5.071 6.901 1.00 0.00 C ATOM 62 C GLN A 5 5.128 4.096 5.880 1.00 0.00 C ATOM 63 O GLN A 5 6.157 3.495 6.113 1.00 0.00 O ATOM 64 CB GLN A 5 3.643 4.300 7.877 1.00 0.00 C ATOM 65 CG GLN A 5 3.896 4.797 9.302 1.00 0.00 C ATOM 66 CD GLN A 5 2.585 5.313 9.900 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.051 6.309 9.453 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.043 4.675 10.899 1.00 0.00 N ATOM 0 H GLN A 5 2.966 5.727 5.607 1.00 0.00 H new ATOM 0 HA GLN A 5 5.338 5.562 7.445 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.594 4.435 7.615 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.853 3.233 7.810 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.295 3.989 9.915 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.643 5.591 9.295 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.491 3.839 11.274 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.170 5.012 11.306 1.00 0.00 H new ATOM 77 N CYS A 6 4.489 3.931 4.753 1.00 0.00 N ATOM 78 CA CYS A 6 5.021 2.991 3.724 1.00 0.00 C ATOM 79 C CYS A 6 5.876 3.763 2.716 1.00 0.00 C ATOM 80 O CYS A 6 6.804 3.233 2.141 1.00 0.00 O ATOM 81 CB CYS A 6 3.857 2.317 2.997 1.00 0.00 C ATOM 82 SG CYS A 6 3.417 0.781 3.848 1.00 0.00 S ATOM 0 H CYS A 6 3.622 4.406 4.500 1.00 0.00 H new ATOM 0 HA CYS A 6 5.633 2.232 4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.998 2.987 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.134 2.106 1.964 1.00 0.00 H new ATOM 87 N CYS A 7 5.570 5.014 2.498 1.00 0.00 N ATOM 88 CA CYS A 7 6.368 5.820 1.531 1.00 0.00 C ATOM 89 C CYS A 7 7.577 6.419 2.257 1.00 0.00 C ATOM 90 O CYS A 7 8.705 6.268 1.832 1.00 0.00 O ATOM 91 CB CYS A 7 5.491 6.944 0.957 1.00 0.00 C ATOM 92 SG CYS A 7 6.524 8.217 0.180 1.00 0.00 S ATOM 0 H CYS A 7 4.802 5.512 2.948 1.00 0.00 H new ATOM 0 HA CYS A 7 6.714 5.186 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.796 6.534 0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.891 7.388 1.752 1.00 0.00 H new ATOM 97 N THR A 8 7.347 7.098 3.347 1.00 0.00 N ATOM 98 CA THR A 8 8.480 7.707 4.099 1.00 0.00 C ATOM 99 C THR A 8 9.595 6.673 4.264 1.00 0.00 C ATOM 100 O THR A 8 10.766 6.998 4.232 1.00 0.00 O ATOM 101 CB THR A 8 7.993 8.156 5.478 1.00 0.00 C ATOM 102 OG1 THR A 8 7.228 7.116 6.070 1.00 0.00 O ATOM 103 CG2 THR A 8 7.129 9.410 5.335 1.00 0.00 C ATOM 0 H THR A 8 6.423 7.257 3.749 1.00 0.00 H new ATOM 0 HA THR A 8 8.861 8.568 3.550 1.00 0.00 H new ATOM 0 HB THR A 8 8.852 8.381 6.110 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.452 7.501 6.529 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.783 9.728 6.319 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.718 10.208 4.882 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.269 9.189 4.702 1.00 0.00 H new ATOM 111 N SER A 9 9.244 5.430 4.443 1.00 0.00 N ATOM 112 CA SER A 9 10.284 4.377 4.611 1.00 0.00 C ATOM 113 C SER A 9 9.790 3.069 3.991 1.00 0.00 C ATOM 114 O SER A 9 8.683 2.986 3.497 1.00 0.00 O ATOM 115 CB SER A 9 10.559 4.162 6.099 1.00 0.00 C ATOM 116 OG SER A 9 11.360 5.228 6.588 1.00 0.00 O ATOM 0 H SER A 9 8.280 5.098 4.480 1.00 0.00 H new ATOM 0 HA SER A 9 11.202 4.692 4.114 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.620 4.115 6.651 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.067 3.210 6.253 1.00 0.00 H new ATOM 0 HG SER A 9 11.409 5.937 5.913 1.00 0.00 H new ATOM 122 N ILE A 10 10.601 2.049 4.014 1.00 0.00 N ATOM 123 CA ILE A 10 10.175 0.747 3.426 1.00 0.00 C ATOM 124 C ILE A 10 9.382 -0.048 4.465 1.00 0.00 C ATOM 125 O ILE A 10 9.942 -0.675 5.340 1.00 0.00 O ATOM 126 CB ILE A 10 11.411 -0.049 3.007 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.202 0.748 1.967 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.977 -1.385 2.401 1.00 0.00 C ATOM 129 CD1 ILE A 10 13.322 -0.126 1.400 1.00 0.00 C ATOM 0 H ILE A 10 11.539 2.059 4.414 1.00 0.00 H new ATOM 0 HA ILE A 10 9.547 0.929 2.554 1.00 0.00 H new ATOM 0 HB ILE A 10 12.038 -0.232 3.880 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.541 1.077 1.165 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.621 1.645 2.422 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.858 -1.952 2.102 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.413 -1.954 3.140 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.350 -1.202 1.528 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.886 0.441 0.659 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.988 -0.432 2.207 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.891 -1.010 0.930 1.00 0.00 H new ATOM 141 N CYS A 11 8.080 -0.023 4.375 1.00 0.00 N ATOM 142 CA CYS A 11 7.251 -0.777 5.358 1.00 0.00 C ATOM 143 C CYS A 11 7.206 -2.254 4.955 1.00 0.00 C ATOM 144 O CYS A 11 8.161 -2.789 4.430 1.00 0.00 O ATOM 145 CB CYS A 11 5.836 -0.191 5.379 1.00 0.00 C ATOM 146 SG CYS A 11 5.088 -0.348 3.738 1.00 0.00 S ATOM 0 H CYS A 11 7.555 0.486 3.664 1.00 0.00 H new ATOM 0 HA CYS A 11 7.686 -0.694 6.354 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.227 -0.711 6.118 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.870 0.857 5.675 1.00 0.00 H new ATOM 151 N SER A 12 6.112 -2.927 5.199 1.00 0.00 N ATOM 152 CA SER A 12 6.031 -4.370 4.829 1.00 0.00 C ATOM 153 C SER A 12 4.704 -4.651 4.118 1.00 0.00 C ATOM 154 O SER A 12 3.778 -3.865 4.174 1.00 0.00 O ATOM 155 CB SER A 12 6.118 -5.220 6.097 1.00 0.00 C ATOM 156 OG SER A 12 5.180 -4.742 7.048 1.00 0.00 O ATOM 0 H SER A 12 5.275 -2.542 5.636 1.00 0.00 H new ATOM 0 HA SER A 12 6.855 -4.619 4.160 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.915 -6.265 5.863 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.126 -5.176 6.510 1.00 0.00 H new ATOM 0 HG SER A 12 5.232 -5.286 7.861 1.00 0.00 H new ATOM 162 N LEU A 13 4.606 -5.769 3.453 1.00 0.00 N ATOM 163 CA LEU A 13 3.344 -6.110 2.739 1.00 0.00 C ATOM 164 C LEU A 13 2.256 -6.457 3.757 1.00 0.00 C ATOM 165 O LEU A 13 1.112 -6.674 3.410 1.00 0.00 O ATOM 166 CB LEU A 13 3.588 -7.310 1.823 1.00 0.00 C ATOM 167 CG LEU A 13 3.284 -6.919 0.377 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.837 -6.437 0.273 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.229 -5.795 -0.053 1.00 0.00 C ATOM 0 H LEU A 13 5.349 -6.464 3.373 1.00 0.00 H new ATOM 0 HA LEU A 13 3.021 -5.256 2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.622 -7.643 1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.957 -8.146 2.125 1.00 0.00 H new ATOM 0 HG LEU A 13 3.425 -7.783 -0.272 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.620 -6.158 -0.758 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.164 -7.237 0.582 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.694 -5.572 0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.015 -5.514 -1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.086 -4.931 0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.261 -6.138 0.022 1.00 0.00 H new ATOM 181 N TYR A 14 2.603 -6.511 5.015 1.00 0.00 N ATOM 182 CA TYR A 14 1.592 -6.845 6.055 1.00 0.00 C ATOM 183 C TYR A 14 0.695 -5.626 6.299 1.00 0.00 C ATOM 184 O TYR A 14 -0.469 -5.755 6.622 1.00 0.00 O ATOM 185 CB TYR A 14 2.317 -7.231 7.352 1.00 0.00 C ATOM 186 CG TYR A 14 1.377 -7.119 8.529 1.00 0.00 C ATOM 187 CD1 TYR A 14 0.393 -8.094 8.740 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.490 -6.037 9.411 1.00 0.00 C ATOM 189 CE1 TYR A 14 -0.477 -7.985 9.831 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.621 -5.930 10.502 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.363 -6.903 10.714 1.00 0.00 C ATOM 192 OH TYR A 14 -1.219 -6.795 11.789 1.00 0.00 O ATOM 0 H TYR A 14 3.545 -6.338 5.366 1.00 0.00 H new ATOM 0 HA TYR A 14 0.976 -7.681 5.723 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.696 -8.250 7.276 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.179 -6.581 7.503 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.306 -8.929 8.061 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.248 -5.285 9.249 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.237 -8.735 9.992 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.709 -5.095 11.182 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.002 -5.987 12.300 1.00 0.00 H new ATOM 202 N GLN A 15 1.227 -4.445 6.144 1.00 0.00 N ATOM 203 CA GLN A 15 0.403 -3.225 6.365 1.00 0.00 C ATOM 204 C GLN A 15 -0.668 -3.126 5.275 1.00 0.00 C ATOM 205 O GLN A 15 -1.716 -2.541 5.469 1.00 0.00 O ATOM 206 CB GLN A 15 1.300 -1.986 6.311 1.00 0.00 C ATOM 207 CG GLN A 15 2.468 -2.161 7.283 1.00 0.00 C ATOM 208 CD GLN A 15 2.299 -1.201 8.461 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.278 -1.202 9.119 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.265 -0.374 8.759 1.00 0.00 N ATOM 0 H GLN A 15 2.195 -4.273 5.874 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.077 -3.285 7.342 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.675 -1.839 5.298 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.726 -1.097 6.571 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.506 -3.190 7.641 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.412 -1.966 6.773 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.123 -0.372 8.207 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.161 0.270 9.543 1.00 0.00 H new ATOM 219 N LEU A 16 -0.414 -3.693 4.126 1.00 0.00 N ATOM 220 CA LEU A 16 -1.414 -3.630 3.024 1.00 0.00 C ATOM 221 C LEU A 16 -2.514 -4.664 3.263 1.00 0.00 C ATOM 222 O LEU A 16 -3.564 -4.617 2.653 1.00 0.00 O ATOM 223 CB LEU A 16 -0.723 -3.917 1.684 1.00 0.00 C ATOM 224 CG LEU A 16 0.545 -3.058 1.518 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.681 -2.641 0.057 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.473 -1.794 2.386 1.00 0.00 C ATOM 0 H LEU A 16 0.444 -4.197 3.904 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.856 -2.634 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.460 -4.973 1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.413 -3.714 0.865 1.00 0.00 H new ATOM 0 HG LEU A 16 1.404 -3.651 1.831 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.577 -2.033 -0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.757 -3.530 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.194 -2.062 -0.239 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.381 -1.206 2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.392 -1.199 2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.379 -2.077 3.434 1.00 0.00 H new ATOM 238 N GLU A 17 -2.290 -5.595 4.149 1.00 0.00 N ATOM 239 CA GLU A 17 -3.335 -6.620 4.422 1.00 0.00 C ATOM 240 C GLU A 17 -4.553 -5.933 5.045 1.00 0.00 C ATOM 241 O GLU A 17 -5.653 -6.449 5.016 1.00 0.00 O ATOM 242 CB GLU A 17 -2.785 -7.665 5.394 1.00 0.00 C ATOM 243 CG GLU A 17 -1.538 -8.318 4.793 1.00 0.00 C ATOM 244 CD GLU A 17 -1.249 -9.629 5.523 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.221 -9.614 6.742 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.061 -10.631 4.849 1.00 0.00 O ATOM 0 H GLU A 17 -1.433 -5.690 4.693 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.623 -7.111 3.492 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.539 -7.196 6.347 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.542 -8.422 5.597 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.689 -8.507 3.730 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.685 -7.645 4.879 1.00 0.00 H new ATOM 253 N ASN A 18 -4.357 -4.772 5.605 1.00 0.00 N ATOM 254 CA ASN A 18 -5.495 -4.039 6.232 1.00 0.00 C ATOM 255 C ASN A 18 -6.350 -3.389 5.143 1.00 0.00 C ATOM 256 O ASN A 18 -7.497 -3.048 5.358 1.00 0.00 O ATOM 257 CB ASN A 18 -4.950 -2.949 7.156 1.00 0.00 C ATOM 258 CG ASN A 18 -4.541 -3.567 8.493 1.00 0.00 C ATOM 259 OD1 ASN A 18 -5.222 -3.406 9.485 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.444 -4.273 8.564 1.00 0.00 N ATOM 0 H ASN A 18 -3.456 -4.297 5.656 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.102 -4.740 6.805 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.093 -2.460 6.692 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.707 -2.181 7.315 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.161 -4.688 9.452 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.871 -4.409 7.732 1.00 0.00 H new ATOM 267 N TYR A 19 -5.797 -3.200 3.978 1.00 0.00 N ATOM 268 CA TYR A 19 -6.570 -2.556 2.881 1.00 0.00 C ATOM 269 C TYR A 19 -7.472 -3.584 2.197 1.00 0.00 C ATOM 270 O TYR A 19 -8.098 -3.303 1.197 1.00 0.00 O ATOM 271 CB TYR A 19 -5.595 -1.958 1.867 1.00 0.00 C ATOM 272 CG TYR A 19 -5.260 -0.556 2.290 1.00 0.00 C ATOM 273 CD1 TYR A 19 -6.139 0.487 1.989 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.082 -0.303 2.995 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.840 1.793 2.396 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.783 1.000 3.400 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.660 2.048 3.103 1.00 0.00 C ATOM 278 OH TYR A 19 -4.362 3.335 3.504 1.00 0.00 O ATOM 0 H TYR A 19 -4.841 -3.464 3.738 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.198 -1.766 3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.690 -2.562 1.811 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.039 -1.956 0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.049 0.286 1.443 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.404 -1.112 3.226 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.518 2.601 2.165 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.872 1.199 3.944 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.604 3.673 2.983 1.00 0.00 H new ATOM 288 N CYS A 20 -7.552 -4.771 2.730 1.00 0.00 N ATOM 289 CA CYS A 20 -8.424 -5.804 2.105 1.00 0.00 C ATOM 290 C CYS A 20 -9.746 -5.887 2.870 1.00 0.00 C ATOM 291 O CYS A 20 -9.769 -5.990 4.080 1.00 0.00 O ATOM 292 CB CYS A 20 -7.719 -7.161 2.144 1.00 0.00 C ATOM 293 SG CYS A 20 -6.130 -7.038 1.287 1.00 0.00 S ATOM 0 H CYS A 20 -7.053 -5.070 3.568 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.624 -5.532 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.564 -7.473 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.342 -7.920 1.671 1.00 0.00 H new ATOM 298 N ASN A 21 -10.847 -5.835 2.172 1.00 0.00 N ATOM 299 CA ASN A 21 -12.169 -5.907 2.854 1.00 0.00 C ATOM 300 C ASN A 21 -12.601 -7.369 2.978 1.00 0.00 C ATOM 301 O ASN A 21 -12.651 -8.041 1.962 1.00 0.00 O ATOM 302 CB ASN A 21 -13.206 -5.136 2.034 1.00 0.00 C ATOM 303 CG ASN A 21 -14.378 -4.736 2.932 1.00 0.00 C ATOM 304 OD1 ASN A 21 -14.267 -4.761 4.142 1.00 0.00 O ATOM 305 ND2 ASN A 21 -15.504 -4.366 2.388 1.00 0.00 N ATOM 306 OXT ASN A 21 -12.876 -7.793 4.089 1.00 0.00 O ATOM 0 H ASN A 21 -10.888 -5.746 1.157 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.090 -5.467 3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.751 -4.248 1.596 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.562 -5.752 1.208 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -16.292 -4.098 2.978 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.597 -4.345 1.372 1.00 0.00 H new ATOM 366 N GLN B 4 9.731 -1.619 -1.339 1.00 0.00 N ATOM 367 CA GLN B 4 10.236 -0.274 -1.740 1.00 0.00 C ATOM 368 C GLN B 4 9.324 0.808 -1.158 1.00 0.00 C ATOM 369 O GLN B 4 8.447 0.531 -0.363 1.00 0.00 O ATOM 370 CB GLN B 4 10.240 -0.167 -3.267 1.00 0.00 C ATOM 371 CG GLN B 4 10.823 -1.447 -3.870 1.00 0.00 C ATOM 372 CD GLN B 4 12.206 -1.155 -4.452 1.00 0.00 C ATOM 373 OE1 GLN B 4 12.433 -0.098 -5.008 1.00 0.00 O ATOM 374 NE2 GLN B 4 13.146 -2.052 -4.347 1.00 0.00 N ATOM 0 HA GLN B 4 11.249 -0.138 -1.361 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.225 -0.010 -3.633 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.829 0.695 -3.580 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.895 -2.221 -3.106 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.162 -1.828 -4.649 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.955 -2.939 -3.880 1.00 0.00 H new ATOM 0 HE22 GLN B 4 14.073 -1.867 -4.731 1.00 0.00 H new ATOM 383 N HIS B 5 9.524 2.040 -1.546 1.00 0.00 N ATOM 384 CA HIS B 5 8.665 3.136 -1.015 1.00 0.00 C ATOM 385 C HIS B 5 7.418 3.270 -1.891 1.00 0.00 C ATOM 386 O HIS B 5 7.491 3.226 -3.102 1.00 0.00 O ATOM 387 CB HIS B 5 9.444 4.453 -1.032 1.00 0.00 C ATOM 388 CG HIS B 5 10.642 4.341 -0.129 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.969 4.636 -0.325 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 10.546 3.872 1.171 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 12.688 4.355 0.833 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 11.782 3.898 1.703 1.00 0.00 N flip ATOM 0 H HIS B 5 10.244 2.333 -2.206 1.00 0.00 H new ATOM 0 HA HIS B 5 8.371 2.904 0.009 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.762 4.686 -2.048 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.803 5.271 -0.703 1.00 0.00 H new ATOM 0 HD1 HIS B 5 12.367 5.005 -1.188 1.00 0.00 H new ATOM 0 HD2 HIS B 5 9.644 3.545 1.667 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.749 4.479 0.994 1.00 0.00 H new ATOM 400 N LEU B 6 6.273 3.431 -1.288 1.00 0.00 N ATOM 401 CA LEU B 6 5.025 3.567 -2.089 1.00 0.00 C ATOM 402 C LEU B 6 4.403 4.941 -1.838 1.00 0.00 C ATOM 403 O LEU B 6 3.677 5.143 -0.886 1.00 0.00 O ATOM 404 CB LEU B 6 4.035 2.477 -1.680 1.00 0.00 C ATOM 405 CG LEU B 6 4.726 1.113 -1.731 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.958 0.117 -0.860 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.752 0.609 -3.177 1.00 0.00 C ATOM 0 H LEU B 6 6.148 3.474 -0.277 1.00 0.00 H new ATOM 0 HA LEU B 6 5.262 3.464 -3.148 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.661 2.670 -0.674 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.173 2.485 -2.347 1.00 0.00 H new ATOM 0 HG LEU B 6 5.746 1.209 -1.359 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.451 -0.854 -0.897 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.937 0.474 0.170 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.938 0.020 -1.231 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.244 -0.363 -3.215 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.731 0.514 -3.547 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.299 1.317 -3.799 1.00 0.00 H new ATOM 419 N CYS B 7 4.685 5.888 -2.689 1.00 0.00 N ATOM 420 CA CYS B 7 4.115 7.253 -2.504 1.00 0.00 C ATOM 421 C CYS B 7 3.098 7.534 -3.614 1.00 0.00 C ATOM 422 O CYS B 7 3.241 7.075 -4.731 1.00 0.00 O ATOM 423 CB CYS B 7 5.243 8.284 -2.565 1.00 0.00 C ATOM 424 SG CYS B 7 6.712 7.618 -1.739 1.00 0.00 S ATOM 0 H CYS B 7 5.286 5.776 -3.505 1.00 0.00 H new ATOM 0 HA CYS B 7 3.618 7.316 -1.536 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.474 8.526 -3.602 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.930 9.211 -2.084 1.00 0.00 H new ATOM 429 N GLY B 8 2.072 8.283 -3.315 1.00 0.00 N ATOM 430 CA GLY B 8 1.047 8.589 -4.354 1.00 0.00 C ATOM 431 C GLY B 8 0.192 7.347 -4.610 1.00 0.00 C ATOM 432 O GLY B 8 -0.212 6.662 -3.693 1.00 0.00 O ATOM 0 H GLY B 8 1.899 8.696 -2.398 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.417 9.416 -4.026 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.533 8.905 -5.277 1.00 0.00 H new ATOM 436 N SER B 9 -0.083 7.047 -5.851 1.00 0.00 N ATOM 437 CA SER B 9 -0.910 5.847 -6.160 1.00 0.00 C ATOM 438 C SER B 9 -0.015 4.607 -6.193 1.00 0.00 C ATOM 439 O SER B 9 -0.486 3.490 -6.283 1.00 0.00 O ATOM 440 CB SER B 9 -1.582 6.024 -7.522 1.00 0.00 C ATOM 441 OG SER B 9 -1.245 7.300 -8.051 1.00 0.00 O ATOM 0 H SER B 9 0.229 7.581 -6.662 1.00 0.00 H new ATOM 0 HA SER B 9 -1.674 5.726 -5.392 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.259 5.238 -8.204 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.664 5.934 -7.421 1.00 0.00 H new ATOM 0 HG SER B 9 -1.673 7.415 -8.925 1.00 0.00 H new ATOM 447 N HIS B 10 1.276 4.790 -6.116 1.00 0.00 N ATOM 448 CA HIS B 10 2.198 3.621 -6.139 1.00 0.00 C ATOM 449 C HIS B 10 1.786 2.629 -5.053 1.00 0.00 C ATOM 450 O HIS B 10 1.903 1.429 -5.218 1.00 0.00 O ATOM 451 CB HIS B 10 3.631 4.095 -5.878 1.00 0.00 C ATOM 452 CG HIS B 10 3.994 5.159 -6.876 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.156 5.508 -7.924 1.00 0.00 N ATOM 454 CD2 HIS B 10 5.101 5.963 -6.997 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.766 6.483 -8.622 1.00 0.00 C ATOM 456 NE2 HIS B 10 4.953 6.799 -8.101 1.00 0.00 N ATOM 0 H HIS B 10 1.731 5.700 -6.038 1.00 0.00 H new ATOM 0 HA HIS B 10 2.147 3.137 -7.114 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.717 4.487 -4.864 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.323 3.257 -5.956 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.956 5.949 -6.337 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.345 6.953 -9.499 1.00 0.00 H new ATOM 0 HE2 HIS B 10 5.611 7.502 -8.439 1.00 0.00 H new ATOM 464 N LEU B 11 1.305 3.115 -3.943 1.00 0.00 N ATOM 465 CA LEU B 11 0.886 2.198 -2.849 1.00 0.00 C ATOM 466 C LEU B 11 -0.371 1.442 -3.275 1.00 0.00 C ATOM 467 O LEU B 11 -0.564 0.295 -2.924 1.00 0.00 O ATOM 468 CB LEU B 11 0.596 3.006 -1.586 1.00 0.00 C ATOM 469 CG LEU B 11 1.234 2.311 -0.385 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.756 3.361 0.597 1.00 0.00 C ATOM 471 CD2 LEU B 11 0.190 1.430 0.305 1.00 0.00 C ATOM 0 H LEU B 11 1.184 4.109 -3.747 1.00 0.00 H new ATOM 0 HA LEU B 11 1.686 1.486 -2.644 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.991 4.017 -1.688 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.480 3.098 -1.438 1.00 0.00 H new ATOM 0 HG LEU B 11 2.065 1.691 -0.721 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.211 2.864 1.454 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.501 3.984 0.102 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.929 3.984 0.937 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.643 0.933 1.163 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.642 2.048 0.642 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.175 0.681 -0.397 1.00 0.00 H new ATOM 483 N VAL B 12 -1.224 2.068 -4.037 1.00 0.00 N ATOM 484 CA VAL B 12 -2.457 1.371 -4.488 1.00 0.00 C ATOM 485 C VAL B 12 -2.061 0.187 -5.370 1.00 0.00 C ATOM 486 O VAL B 12 -2.750 -0.811 -5.438 1.00 0.00 O ATOM 487 CB VAL B 12 -3.324 2.338 -5.292 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.440 1.557 -5.986 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.934 3.371 -4.344 1.00 0.00 C ATOM 0 H VAL B 12 -1.120 3.028 -4.365 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.020 1.017 -3.624 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.716 2.845 -6.042 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.061 2.244 -6.561 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.003 0.816 -6.655 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.052 1.054 -5.237 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.554 4.064 -4.912 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.546 2.864 -3.598 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.137 3.922 -3.845 1.00 0.00 H new ATOM 499 N GLU B 13 -0.947 0.291 -6.041 1.00 0.00 N ATOM 500 CA GLU B 13 -0.495 -0.826 -6.916 1.00 0.00 C ATOM 501 C GLU B 13 -0.142 -2.034 -6.047 1.00 0.00 C ATOM 502 O GLU B 13 -0.184 -3.164 -6.490 1.00 0.00 O ATOM 503 CB GLU B 13 0.739 -0.387 -7.707 1.00 0.00 C ATOM 504 CG GLU B 13 0.296 0.348 -8.975 1.00 0.00 C ATOM 505 CD GLU B 13 1.220 1.542 -9.222 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.420 1.333 -9.292 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.712 2.645 -9.334 1.00 0.00 O ATOM 0 H GLU B 13 -0.330 1.103 -6.021 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.292 -1.094 -7.610 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.364 0.264 -7.096 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.344 -1.255 -7.969 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.323 -0.329 -9.829 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.734 0.688 -8.870 1.00 0.00 H new ATOM 514 N ALA B 14 0.201 -1.801 -4.808 1.00 0.00 N ATOM 515 CA ALA B 14 0.548 -2.936 -3.909 1.00 0.00 C ATOM 516 C ALA B 14 -0.644 -3.238 -2.998 1.00 0.00 C ATOM 517 O ALA B 14 -0.707 -4.274 -2.366 1.00 0.00 O ATOM 518 CB ALA B 14 1.760 -2.558 -3.055 1.00 0.00 C ATOM 0 H ALA B 14 0.255 -0.876 -4.382 1.00 0.00 H new ATOM 0 HA ALA B 14 0.786 -3.817 -4.505 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.014 -3.389 -2.397 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.607 -2.336 -3.704 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.523 -1.679 -2.455 1.00 0.00 H new ATOM 524 N LEU B 15 -1.588 -2.339 -2.923 1.00 0.00 N ATOM 525 CA LEU B 15 -2.773 -2.568 -2.048 1.00 0.00 C ATOM 526 C LEU B 15 -3.760 -3.507 -2.744 1.00 0.00 C ATOM 527 O LEU B 15 -4.326 -4.390 -2.132 1.00 0.00 O ATOM 528 CB LEU B 15 -3.461 -1.231 -1.760 1.00 0.00 C ATOM 529 CG LEU B 15 -2.657 -0.450 -0.716 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.441 0.790 -0.282 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.406 -1.338 0.504 1.00 0.00 C ATOM 0 H LEU B 15 -1.589 -1.454 -3.431 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.445 -3.021 -1.112 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.545 -0.649 -2.678 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.475 -1.403 -1.398 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.705 -0.145 -1.151 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.866 1.343 0.461 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.623 1.427 -1.148 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.394 0.485 0.151 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.834 -0.782 1.247 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.360 -1.643 0.934 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.845 -2.222 0.201 1.00 0.00 H new ATOM 543 N HIS B 16 -3.975 -3.326 -4.019 1.00 0.00 N ATOM 544 CA HIS B 16 -4.929 -4.210 -4.745 1.00 0.00 C ATOM 545 C HIS B 16 -4.348 -5.622 -4.851 1.00 0.00 C ATOM 546 O HIS B 16 -5.064 -6.603 -4.847 1.00 0.00 O ATOM 547 CB HIS B 16 -5.185 -3.642 -6.149 1.00 0.00 C ATOM 548 CG HIS B 16 -4.041 -3.990 -7.057 1.00 0.00 C ATOM 549 ND1 HIS B 16 -2.703 -3.718 -6.977 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -4.213 -4.713 -8.228 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -2.045 -4.261 -8.077 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -3.002 -4.848 -8.799 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.531 -2.605 -4.588 1.00 0.00 H new ATOM 0 HA HIS B 16 -5.871 -4.255 -4.198 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -6.115 -4.045 -6.550 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -5.303 -2.560 -6.097 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -5.147 -5.097 -8.611 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.989 -4.217 -8.298 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.836 -5.339 -9.677 1.00 0.00 H new ATOM 560 N LEU B 17 -3.051 -5.733 -4.945 1.00 0.00 N ATOM 561 CA LEU B 17 -2.421 -7.080 -5.052 1.00 0.00 C ATOM 562 C LEU B 17 -2.668 -7.865 -3.762 1.00 0.00 C ATOM 563 O LEU B 17 -2.928 -9.051 -3.785 1.00 0.00 O ATOM 564 CB LEU B 17 -0.915 -6.919 -5.271 1.00 0.00 C ATOM 565 CG LEU B 17 -0.292 -8.281 -5.579 1.00 0.00 C ATOM 566 CD1 LEU B 17 -0.904 -8.845 -6.863 1.00 0.00 C ATOM 567 CD2 LEU B 17 1.216 -8.115 -5.765 1.00 0.00 C ATOM 0 H LEU B 17 -2.400 -4.948 -4.952 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.857 -7.620 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.729 -6.229 -6.094 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.452 -6.489 -4.383 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.487 -8.966 -4.754 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.459 -9.816 -7.082 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.980 -8.960 -6.733 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.709 -8.162 -7.690 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.664 -9.084 -5.985 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.408 -7.431 -6.591 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.653 -7.712 -4.851 1.00 0.00 H new ATOM 579 N VAL B 18 -2.590 -7.211 -2.635 1.00 0.00 N ATOM 580 CA VAL B 18 -2.822 -7.920 -1.345 1.00 0.00 C ATOM 581 C VAL B 18 -4.304 -8.274 -1.212 1.00 0.00 C ATOM 582 O VAL B 18 -4.670 -9.200 -0.517 1.00 0.00 O ATOM 583 CB VAL B 18 -2.415 -7.010 -0.183 1.00 0.00 C ATOM 584 CG1 VAL B 18 -2.597 -7.758 1.140 1.00 0.00 C ATOM 585 CG2 VAL B 18 -0.948 -6.604 -0.337 1.00 0.00 C ATOM 0 H VAL B 18 -2.376 -6.217 -2.552 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.226 -8.833 -1.324 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.041 -6.118 -0.188 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.307 -7.110 1.967 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.642 -8.047 1.254 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.972 -8.651 1.142 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.661 -5.956 0.491 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.321 -7.496 -0.334 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.815 -6.070 -1.278 1.00 0.00 H new ATOM 595 N CYS B 19 -5.160 -7.540 -1.869 1.00 0.00 N ATOM 596 CA CYS B 19 -6.618 -7.829 -1.772 1.00 0.00 C ATOM 597 C CYS B 19 -7.128 -8.374 -3.107 1.00 0.00 C ATOM 598 O CYS B 19 -8.313 -8.582 -3.289 1.00 0.00 O ATOM 599 CB CYS B 19 -7.359 -6.536 -1.430 1.00 0.00 C ATOM 600 SG CYS B 19 -6.447 -5.648 -0.144 1.00 0.00 S ATOM 0 H CYS B 19 -4.912 -6.753 -2.469 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.793 -8.573 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.457 -5.913 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.369 -6.762 -1.086 1.00 0.00 H new ATOM 605 N GLY B 20 -6.248 -8.609 -4.042 1.00 0.00 N ATOM 606 CA GLY B 20 -6.683 -9.141 -5.364 1.00 0.00 C ATOM 607 C GLY B 20 -7.955 -8.424 -5.822 1.00 0.00 C ATOM 608 O GLY B 20 -7.978 -7.219 -5.977 1.00 0.00 O ATOM 0 H GLY B 20 -5.244 -8.455 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.891 -9.001 -6.100 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.866 -10.213 -5.292 1.00 0.00 H new ATOM 612 N GLU B 21 -9.014 -9.157 -6.039 1.00 0.00 N ATOM 613 CA GLU B 21 -10.285 -8.520 -6.486 1.00 0.00 C ATOM 614 C GLU B 21 -11.121 -8.133 -5.268 1.00 0.00 C ATOM 615 O GLU B 21 -12.005 -7.303 -5.347 1.00 0.00 O ATOM 616 CB GLU B 21 -11.076 -9.509 -7.341 1.00 0.00 C ATOM 617 CG GLU B 21 -12.059 -8.744 -8.231 1.00 0.00 C ATOM 618 CD GLU B 21 -13.481 -8.922 -7.691 1.00 0.00 C ATOM 619 OE1 GLU B 21 -13.696 -8.615 -6.532 1.00 0.00 O ATOM 620 OE2 GLU B 21 -14.331 -9.361 -8.451 1.00 0.00 O ATOM 0 H GLU B 21 -9.053 -10.170 -5.926 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.055 -7.629 -7.070 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.396 -10.099 -7.956 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.616 -10.208 -6.702 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -11.797 -7.686 -8.255 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -11.999 -9.110 -9.256 1.00 0.00 H new ATOM 627 N ARG B 22 -10.849 -8.734 -4.139 1.00 0.00 N ATOM 628 CA ARG B 22 -11.622 -8.411 -2.905 1.00 0.00 C ATOM 629 C ARG B 22 -11.880 -6.904 -2.836 1.00 0.00 C ATOM 630 O ARG B 22 -12.854 -6.459 -2.258 1.00 0.00 O ATOM 631 CB ARG B 22 -10.822 -8.845 -1.677 1.00 0.00 C ATOM 632 CG ARG B 22 -10.816 -10.372 -1.581 1.00 0.00 C ATOM 633 CD ARG B 22 -12.254 -10.883 -1.476 1.00 0.00 C ATOM 634 NE ARG B 22 -12.313 -12.008 -0.501 1.00 0.00 N ATOM 635 CZ ARG B 22 -13.462 -12.404 -0.022 1.00 0.00 C ATOM 636 NH1 ARG B 22 -14.567 -11.820 -0.403 1.00 0.00 N ATOM 637 NH2 ARG B 22 -13.506 -13.386 0.836 1.00 0.00 N ATOM 0 H ARG B 22 -10.121 -9.438 -4.019 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.575 -8.939 -2.928 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -9.800 -8.471 -1.745 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.259 -8.416 -0.775 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -10.330 -10.800 -2.458 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -10.242 -10.690 -0.711 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -12.915 -10.077 -1.157 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.605 -11.216 -2.453 1.00 0.00 H new ATOM 0 HE ARG B 22 -11.453 -12.471 -0.206 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.533 -11.054 -1.075 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -15.463 -12.130 -0.028 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -12.644 -13.844 1.132 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -14.403 -13.696 1.211 1.00 0.00 H new ATOM 651 N GLY B 23 -11.021 -6.113 -3.419 1.00 0.00 N ATOM 652 CA GLY B 23 -11.223 -4.639 -3.384 1.00 0.00 C ATOM 653 C GLY B 23 -10.529 -4.060 -2.152 1.00 0.00 C ATOM 654 O GLY B 23 -10.380 -4.721 -1.144 1.00 0.00 O ATOM 0 H GLY B 23 -10.188 -6.425 -3.918 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.820 -4.184 -4.289 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.288 -4.407 -3.358 1.00 0.00 H new ATOM 658 N PHE B 24 -10.100 -2.833 -2.225 1.00 0.00 N ATOM 659 CA PHE B 24 -9.411 -2.216 -1.058 1.00 0.00 C ATOM 660 C PHE B 24 -9.720 -0.719 -1.018 1.00 0.00 C ATOM 661 O PHE B 24 -9.585 -0.022 -2.004 1.00 0.00 O ATOM 662 CB PHE B 24 -7.903 -2.421 -1.194 1.00 0.00 C ATOM 663 CG PHE B 24 -7.445 -1.873 -2.519 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.659 -2.615 -3.681 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.811 -0.627 -2.587 1.00 0.00 C ATOM 666 CE1 PHE B 24 -7.241 -2.112 -4.918 1.00 0.00 C ATOM 667 CE2 PHE B 24 -6.395 -0.122 -3.823 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.610 -0.866 -4.990 1.00 0.00 C ATOM 0 H PHE B 24 -10.196 -2.230 -3.042 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.761 -2.684 -0.138 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.381 -1.919 -0.380 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.660 -3.481 -1.122 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.147 -3.577 -3.626 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.643 -0.056 -1.686 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.406 -2.686 -5.818 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.908 0.841 -3.878 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.289 -0.478 -5.945 1.00 0.00 H new ATOM 678 N PHE B 25 -10.128 -0.215 0.114 1.00 0.00 N ATOM 679 CA PHE B 25 -10.438 1.239 0.208 1.00 0.00 C ATOM 680 C PHE B 25 -9.146 2.007 0.489 1.00 0.00 C ATOM 681 O PHE B 25 -8.696 2.094 1.615 1.00 0.00 O ATOM 682 CB PHE B 25 -11.450 1.490 1.334 1.00 0.00 C ATOM 683 CG PHE B 25 -11.113 0.644 2.538 1.00 0.00 C ATOM 684 CD1 PHE B 25 -10.230 1.128 3.509 1.00 0.00 C ATOM 685 CD2 PHE B 25 -11.686 -0.626 2.687 1.00 0.00 C ATOM 686 CE1 PHE B 25 -9.920 0.346 4.630 1.00 0.00 C ATOM 687 CE2 PHE B 25 -11.377 -1.408 3.806 1.00 0.00 C ATOM 688 CZ PHE B 25 -10.494 -0.922 4.778 1.00 0.00 C ATOM 0 H PHE B 25 -10.260 -0.745 0.975 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.871 1.580 -0.732 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.445 2.545 1.609 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -12.456 1.256 0.987 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.786 2.106 3.395 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.367 -1.002 1.938 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.239 0.722 5.379 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.820 -2.386 3.920 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.256 -1.525 5.642 1.00 0.00 H new ATOM 698 N TYR B 26 -8.542 2.561 -0.526 1.00 0.00 N ATOM 699 CA TYR B 26 -7.277 3.318 -0.321 1.00 0.00 C ATOM 700 C TYR B 26 -7.588 4.670 0.325 1.00 0.00 C ATOM 701 O TYR B 26 -8.651 5.225 0.139 1.00 0.00 O ATOM 702 CB TYR B 26 -6.586 3.540 -1.668 1.00 0.00 C ATOM 703 CG TYR B 26 -5.181 4.045 -1.438 1.00 0.00 C ATOM 704 CD1 TYR B 26 -4.386 3.476 -0.435 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.673 5.084 -2.229 1.00 0.00 C ATOM 706 CE1 TYR B 26 -3.084 3.945 -0.224 1.00 0.00 C ATOM 707 CE2 TYR B 26 -3.371 5.551 -2.018 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.575 4.983 -1.015 1.00 0.00 C ATOM 709 OH TYR B 26 -1.291 5.443 -0.810 1.00 0.00 O ATOM 0 H TYR B 26 -8.872 2.521 -1.490 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.617 2.748 0.333 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.561 2.608 -2.233 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.149 4.259 -2.263 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.777 2.676 0.175 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.286 5.524 -3.001 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.471 3.506 0.549 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.979 6.351 -2.629 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.938 5.812 -1.647 1.00 0.00 H new ATOM 719 N THR B 27 -6.669 5.203 1.082 1.00 0.00 N ATOM 720 CA THR B 27 -6.915 6.517 1.738 1.00 0.00 C ATOM 721 C THR B 27 -5.812 7.501 1.336 1.00 0.00 C ATOM 722 O THR B 27 -4.995 7.880 2.152 1.00 0.00 O ATOM 723 CB THR B 27 -6.911 6.339 3.259 1.00 0.00 C ATOM 724 OG1 THR B 27 -7.168 4.977 3.573 1.00 0.00 O ATOM 725 CG2 THR B 27 -7.995 7.219 3.881 1.00 0.00 C ATOM 0 H THR B 27 -5.759 4.785 1.274 1.00 0.00 H new ATOM 0 HA THR B 27 -7.883 6.905 1.422 1.00 0.00 H new ATOM 0 HB THR B 27 -5.939 6.629 3.657 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.328 4.473 3.553 1.00 0.00 H new ATOM 0 HG21 THR B 27 -7.991 7.091 4.963 1.00 0.00 H new ATOM 0 HG22 THR B 27 -7.799 8.263 3.638 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.969 6.931 3.485 1.00 0.00 H new