USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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= -0.643! C(o=-0.85!,f=-6.4!) USER MOD Set 1.2: A 19 TYR OH : rot -80:sc= -0.206 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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= -0.684 X(o=-0.68,f=-0.66) USER MOD Single : A 18 ASN : amide:sc= -0.48 K(o=-0.48,f=0.2!) USER MOD Single : A 21 ASN : amide:sc= -0.441 K(o=-0.44,f=-3.9!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.45 K(o=-1.4,f=0.11) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -3.107 3.442 1.511 1.00 0.00 N ATOM 40 CA GLN A 5 -2.295 2.224 1.799 1.00 0.00 C ATOM 41 C GLN A 5 -0.826 2.502 1.493 1.00 0.00 C ATOM 42 O GLN A 5 -0.005 2.614 2.381 1.00 0.00 O ATOM 43 CB GLN A 5 -2.788 1.059 0.937 1.00 0.00 C ATOM 44 CG GLN A 5 -2.438 -0.265 1.618 1.00 0.00 C ATOM 45 CD GLN A 5 -3.419 -0.526 2.763 1.00 0.00 C ATOM 46 OE1 GLN A 5 -4.601 -0.702 2.539 1.00 0.00 O ATOM 47 NE2 GLN A 5 -2.976 -0.560 3.990 1.00 0.00 N ATOM 0 HA GLN A 5 -2.401 1.963 2.852 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.866 1.131 0.792 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.329 1.104 -0.051 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.481 -1.080 0.896 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.418 -0.231 2.000 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.984 -0.412 4.179 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.621 -0.734 4.761 1.00 0.00 H new ATOM 56 N CYS A 6 -0.490 2.610 0.245 1.00 0.00 N ATOM 57 CA CYS A 6 0.928 2.877 -0.127 1.00 0.00 C ATOM 58 C CYS A 6 0.977 3.658 -1.441 1.00 0.00 C ATOM 59 O CYS A 6 1.892 3.512 -2.227 1.00 0.00 O ATOM 60 CB CYS A 6 1.666 1.548 -0.294 1.00 0.00 C ATOM 61 SG CYS A 6 1.360 0.503 1.153 1.00 0.00 S ATOM 0 H CYS A 6 -1.135 2.525 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 6 1.405 3.464 0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.328 1.043 -1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.735 1.725 -0.409 1.00 0.00 H new ATOM 66 N CYS A 7 0.000 4.488 -1.687 1.00 0.00 N ATOM 67 CA CYS A 7 -0.004 5.277 -2.951 1.00 0.00 C ATOM 68 C CYS A 7 0.614 6.653 -2.693 1.00 0.00 C ATOM 69 O CYS A 7 1.049 7.329 -3.605 1.00 0.00 O ATOM 70 CB CYS A 7 -1.444 5.447 -3.442 1.00 0.00 C ATOM 71 SG CYS A 7 -1.443 5.755 -5.225 1.00 0.00 S ATOM 0 H CYS A 7 -0.794 4.653 -1.068 1.00 0.00 H new ATOM 0 HA CYS A 7 0.578 4.753 -3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.024 4.552 -3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.922 6.276 -2.920 1.00 0.00 H new ATOM 76 N THR A 8 0.658 7.074 -1.458 1.00 0.00 N ATOM 77 CA THR A 8 1.250 8.406 -1.146 1.00 0.00 C ATOM 78 C THR A 8 2.123 8.292 0.105 1.00 0.00 C ATOM 79 O THR A 8 2.416 9.273 0.761 1.00 0.00 O ATOM 80 CB THR A 8 0.130 9.417 -0.899 1.00 0.00 C ATOM 81 OG1 THR A 8 -0.585 9.052 0.273 1.00 0.00 O ATOM 82 CG2 THR A 8 -0.819 9.429 -2.097 1.00 0.00 C ATOM 0 H THR A 8 0.310 6.554 -0.653 1.00 0.00 H new ATOM 0 HA THR A 8 1.859 8.741 -1.986 1.00 0.00 H new ATOM 0 HB THR A 8 0.558 10.411 -0.768 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.302 9.700 0.434 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.618 10.150 -1.921 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.268 9.710 -2.995 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.249 8.436 -2.231 1.00 0.00 H new ATOM 90 N SER A 9 2.543 7.104 0.438 1.00 0.00 N ATOM 91 CA SER A 9 3.398 6.924 1.644 1.00 0.00 C ATOM 92 C SER A 9 4.364 5.761 1.409 1.00 0.00 C ATOM 93 O SER A 9 4.659 5.406 0.285 1.00 0.00 O ATOM 94 CB SER A 9 2.517 6.622 2.855 1.00 0.00 C ATOM 95 OG SER A 9 3.106 7.190 4.018 1.00 0.00 O ATOM 0 H SER A 9 2.331 6.248 -0.074 1.00 0.00 H new ATOM 0 HA SER A 9 3.964 7.837 1.830 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.518 7.030 2.703 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.406 5.545 2.979 1.00 0.00 H new ATOM 0 HG SER A 9 2.542 6.999 4.797 1.00 0.00 H new ATOM 101 N ILE A 10 4.859 5.161 2.459 1.00 0.00 N ATOM 102 CA ILE A 10 5.805 4.021 2.281 1.00 0.00 C ATOM 103 C ILE A 10 5.422 2.882 3.230 1.00 0.00 C ATOM 104 O ILE A 10 5.246 3.079 4.415 1.00 0.00 O ATOM 105 CB ILE A 10 7.238 4.473 2.586 1.00 0.00 C ATOM 106 CG1 ILE A 10 7.357 5.990 2.407 1.00 0.00 C ATOM 107 CG2 ILE A 10 8.204 3.775 1.626 1.00 0.00 C ATOM 108 CD1 ILE A 10 8.744 6.450 2.857 1.00 0.00 C ATOM 0 H ILE A 10 4.651 5.409 3.426 1.00 0.00 H new ATOM 0 HA ILE A 10 5.749 3.674 1.249 1.00 0.00 H new ATOM 0 HB ILE A 10 7.484 4.212 3.615 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.195 6.257 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.588 6.497 2.989 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.224 4.094 1.840 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.127 2.695 1.754 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.950 4.038 0.599 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.829 7.529 2.730 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.889 6.196 3.907 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.505 5.953 2.256 1.00 0.00 H new ATOM 120 N CYS A 11 5.297 1.690 2.715 1.00 0.00 N ATOM 121 CA CYS A 11 4.930 0.531 3.580 1.00 0.00 C ATOM 122 C CYS A 11 5.998 -0.553 3.434 1.00 0.00 C ATOM 123 O CYS A 11 7.034 -0.335 2.838 1.00 0.00 O ATOM 124 CB CYS A 11 3.572 -0.029 3.147 1.00 0.00 C ATOM 125 SG CYS A 11 2.496 1.324 2.609 1.00 0.00 S ATOM 0 H CYS A 11 5.434 1.467 1.729 1.00 0.00 H new ATOM 0 HA CYS A 11 4.867 0.854 4.619 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.705 -0.745 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.109 -0.567 3.974 1.00 0.00 H new ATOM 130 N SER A 12 5.758 -1.723 3.960 1.00 0.00 N ATOM 131 CA SER A 12 6.769 -2.804 3.828 1.00 0.00 C ATOM 132 C SER A 12 6.091 -4.089 3.409 1.00 0.00 C ATOM 133 O SER A 12 4.886 -4.163 3.246 1.00 0.00 O ATOM 134 CB SER A 12 7.465 -3.070 5.156 1.00 0.00 C ATOM 135 OG SER A 12 8.854 -3.268 4.930 1.00 0.00 O ATOM 0 H SER A 12 4.912 -1.974 4.471 1.00 0.00 H new ATOM 0 HA SER A 12 7.499 -2.481 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.312 -2.230 5.834 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.034 -3.949 5.635 1.00 0.00 H new ATOM 0 HG SER A 12 9.303 -3.438 5.784 1.00 0.00 H new ATOM 141 N LEU A 13 6.870 -5.111 3.275 1.00 0.00 N ATOM 142 CA LEU A 13 6.310 -6.429 2.890 1.00 0.00 C ATOM 143 C LEU A 13 5.478 -6.973 4.045 1.00 0.00 C ATOM 144 O LEU A 13 4.806 -7.976 3.923 1.00 0.00 O ATOM 145 CB LEU A 13 7.448 -7.396 2.556 1.00 0.00 C ATOM 146 CG LEU A 13 8.423 -6.720 1.588 1.00 0.00 C ATOM 147 CD1 LEU A 13 9.693 -7.563 1.467 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.769 -6.588 0.211 1.00 0.00 C ATOM 0 H LEU A 13 7.880 -5.094 3.416 1.00 0.00 H new ATOM 0 HA LEU A 13 5.676 -6.319 2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.969 -7.691 3.467 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.047 -8.306 2.109 1.00 0.00 H new ATOM 0 HG LEU A 13 8.678 -5.730 1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.386 -7.080 0.778 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.162 -7.657 2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.438 -8.554 1.091 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.464 -6.107 -0.477 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.512 -7.578 -0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.865 -5.985 0.294 1.00 0.00 H new ATOM 160 N TYR A 14 5.507 -6.310 5.163 1.00 0.00 N ATOM 161 CA TYR A 14 4.709 -6.776 6.318 1.00 0.00 C ATOM 162 C TYR A 14 3.265 -6.350 6.124 1.00 0.00 C ATOM 163 O TYR A 14 2.348 -7.142 6.210 1.00 0.00 O ATOM 164 CB TYR A 14 5.254 -6.130 7.574 1.00 0.00 C ATOM 165 CG TYR A 14 6.135 -7.115 8.296 1.00 0.00 C ATOM 166 CD1 TYR A 14 5.583 -7.983 9.243 1.00 0.00 C ATOM 167 CD2 TYR A 14 7.506 -7.162 8.014 1.00 0.00 C ATOM 168 CE1 TYR A 14 6.402 -8.901 9.915 1.00 0.00 C ATOM 169 CE2 TYR A 14 8.327 -8.080 8.684 1.00 0.00 C ATOM 170 CZ TYR A 14 7.775 -8.949 9.635 1.00 0.00 C ATOM 171 OH TYR A 14 8.582 -9.851 10.296 1.00 0.00 O ATOM 0 H TYR A 14 6.052 -5.463 5.324 1.00 0.00 H new ATOM 0 HA TYR A 14 4.764 -7.861 6.402 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.821 -5.235 7.320 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.435 -5.815 8.220 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.525 -7.946 9.457 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.930 -6.492 7.281 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.976 -9.570 10.648 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.384 -8.117 8.467 1.00 0.00 H new ATOM 0 HH TYR A 14 9.506 -9.754 9.984 1.00 0.00 H new ATOM 181 N GLN A 15 3.064 -5.100 5.852 1.00 0.00 N ATOM 182 CA GLN A 15 1.678 -4.609 5.637 1.00 0.00 C ATOM 183 C GLN A 15 1.095 -5.365 4.459 1.00 0.00 C ATOM 184 O GLN A 15 -0.041 -5.793 4.475 1.00 0.00 O ATOM 185 CB GLN A 15 1.695 -3.112 5.343 1.00 0.00 C ATOM 186 CG GLN A 15 2.084 -2.362 6.614 1.00 0.00 C ATOM 187 CD GLN A 15 1.225 -2.848 7.783 1.00 0.00 C ATOM 188 OE1 GLN A 15 1.739 -3.167 8.837 1.00 0.00 O ATOM 189 NE2 GLN A 15 -0.070 -2.918 7.642 1.00 0.00 N ATOM 0 H GLN A 15 3.796 -4.394 5.768 1.00 0.00 H new ATOM 0 HA GLN A 15 1.073 -4.774 6.529 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.404 -2.893 4.544 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.714 -2.785 4.998 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.139 -2.523 6.834 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.948 -1.290 6.471 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.502 -2.650 6.758 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.651 -3.240 8.416 1.00 0.00 H new ATOM 198 N LEU A 16 1.886 -5.566 3.450 1.00 0.00 N ATOM 199 CA LEU A 16 1.400 -6.336 2.284 1.00 0.00 C ATOM 200 C LEU A 16 1.119 -7.755 2.771 1.00 0.00 C ATOM 201 O LEU A 16 0.236 -8.433 2.283 1.00 0.00 O ATOM 202 CB LEU A 16 2.475 -6.366 1.192 1.00 0.00 C ATOM 203 CG LEU A 16 2.948 -4.941 0.892 1.00 0.00 C ATOM 204 CD1 LEU A 16 4.134 -4.989 -0.073 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.807 -4.148 0.251 1.00 0.00 C ATOM 0 H LEU A 16 2.847 -5.230 3.383 1.00 0.00 H new ATOM 0 HA LEU A 16 0.502 -5.881 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.317 -6.978 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.075 -6.824 0.288 1.00 0.00 H new ATOM 0 HG LEU A 16 3.252 -4.458 1.821 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.471 -3.975 -0.287 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.949 -5.554 0.380 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.829 -5.473 -1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.144 -3.134 0.038 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.504 -4.632 -0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.959 -4.112 0.935 1.00 0.00 H new ATOM 217 N GLU A 17 1.859 -8.198 3.756 1.00 0.00 N ATOM 218 CA GLU A 17 1.632 -9.563 4.300 1.00 0.00 C ATOM 219 C GLU A 17 0.406 -9.532 5.207 1.00 0.00 C ATOM 220 O GLU A 17 -0.180 -10.551 5.513 1.00 0.00 O ATOM 221 CB GLU A 17 2.856 -10.011 5.102 1.00 0.00 C ATOM 222 CG GLU A 17 3.876 -10.650 4.157 1.00 0.00 C ATOM 223 CD GLU A 17 5.075 -11.150 4.963 1.00 0.00 C ATOM 224 OE1 GLU A 17 5.444 -10.483 5.916 1.00 0.00 O ATOM 225 OE2 GLU A 17 5.607 -12.190 4.612 1.00 0.00 O ATOM 0 H GLU A 17 2.609 -7.671 4.204 1.00 0.00 H new ATOM 0 HA GLU A 17 1.470 -10.265 3.482 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.302 -9.158 5.613 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.560 -10.724 5.871 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.418 -11.478 3.616 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.202 -9.924 3.412 1.00 0.00 H new ATOM 232 N ASN A 18 0.011 -8.365 5.636 1.00 0.00 N ATOM 233 CA ASN A 18 -1.182 -8.265 6.520 1.00 0.00 C ATOM 234 C ASN A 18 -2.447 -8.575 5.711 1.00 0.00 C ATOM 235 O ASN A 18 -3.538 -8.611 6.243 1.00 0.00 O ATOM 236 CB ASN A 18 -1.278 -6.846 7.084 1.00 0.00 C ATOM 237 CG ASN A 18 -2.069 -6.864 8.393 1.00 0.00 C ATOM 238 OD1 ASN A 18 -2.940 -7.691 8.579 1.00 0.00 O ATOM 239 ND2 ASN A 18 -1.802 -5.978 9.315 1.00 0.00 N ATOM 0 H ASN A 18 0.463 -7.478 5.413 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.088 -8.980 7.338 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.279 -6.445 7.257 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.765 -6.190 6.363 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.324 -5.980 10.191 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.071 -5.284 9.159 1.00 0.00 H new ATOM 246 N TYR A 19 -2.313 -8.789 4.428 1.00 0.00 N ATOM 247 CA TYR A 19 -3.517 -9.081 3.595 1.00 0.00 C ATOM 248 C TYR A 19 -3.577 -10.570 3.240 1.00 0.00 C ATOM 249 O TYR A 19 -4.520 -11.028 2.625 1.00 0.00 O ATOM 250 CB TYR A 19 -3.453 -8.256 2.310 1.00 0.00 C ATOM 251 CG TYR A 19 -3.817 -6.825 2.619 1.00 0.00 C ATOM 252 CD1 TYR A 19 -5.163 -6.434 2.642 1.00 0.00 C ATOM 253 CD2 TYR A 19 -2.811 -5.889 2.885 1.00 0.00 C ATOM 254 CE1 TYR A 19 -5.501 -5.107 2.932 1.00 0.00 C ATOM 255 CE2 TYR A 19 -3.149 -4.560 3.177 1.00 0.00 C ATOM 256 CZ TYR A 19 -4.495 -4.170 3.200 1.00 0.00 C ATOM 257 OH TYR A 19 -4.829 -2.862 3.484 1.00 0.00 O ATOM 0 H TYR A 19 -1.427 -8.774 3.923 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.410 -8.820 4.163 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.452 -8.305 1.882 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.137 -8.665 1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.939 -7.156 2.436 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.774 -6.191 2.865 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.538 -4.805 2.949 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.373 -3.838 3.384 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.012 -2.382 2.649 1.00 0.00 H new ATOM 267 N CYS A 20 -2.586 -11.331 3.616 1.00 0.00 N ATOM 268 CA CYS A 20 -2.611 -12.786 3.286 1.00 0.00 C ATOM 269 C CYS A 20 -3.721 -13.473 4.079 1.00 0.00 C ATOM 270 O CYS A 20 -4.528 -12.835 4.726 1.00 0.00 O ATOM 271 CB CYS A 20 -1.270 -13.428 3.646 1.00 0.00 C ATOM 272 SG CYS A 20 0.076 -12.302 3.217 1.00 0.00 S ATOM 0 H CYS A 20 -1.766 -11.013 4.133 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.793 -12.902 2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.240 -13.658 4.711 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.152 -14.371 3.113 1.00 0.00 H new ATOM 277 N ASN A 21 -3.764 -14.776 4.034 1.00 0.00 N ATOM 278 CA ASN A 21 -4.817 -15.517 4.783 1.00 0.00 C ATOM 279 C ASN A 21 -4.155 -16.484 5.767 1.00 0.00 C ATOM 280 O ASN A 21 -3.222 -17.160 5.367 1.00 0.00 O ATOM 281 CB ASN A 21 -5.681 -16.307 3.799 1.00 0.00 C ATOM 282 CG ASN A 21 -7.157 -16.111 4.145 1.00 0.00 C ATOM 283 OD1 ASN A 21 -7.487 -15.387 5.064 1.00 0.00 O ATOM 284 ND2 ASN A 21 -8.067 -16.730 3.443 1.00 0.00 N ATOM 285 OXT ASN A 21 -4.596 -16.533 6.904 1.00 0.00 O ATOM 0 H ASN A 21 -3.113 -15.361 3.509 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.441 -14.810 5.330 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.488 -15.973 2.780 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.424 -17.365 3.841 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.055 -16.606 3.666 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.790 -17.338 2.672 1.00 0.00 H new ATOM 345 N GLN B 4 9.061 2.520 -1.578 1.00 0.00 N ATOM 346 CA GLN B 4 7.921 1.615 -1.890 1.00 0.00 C ATOM 347 C GLN B 4 6.705 2.442 -2.315 1.00 0.00 C ATOM 348 O GLN B 4 6.000 2.995 -1.495 1.00 0.00 O ATOM 349 CB GLN B 4 7.571 0.791 -0.649 1.00 0.00 C ATOM 350 CG GLN B 4 7.618 -0.697 -0.997 1.00 0.00 C ATOM 351 CD GLN B 4 8.975 -1.273 -0.587 1.00 0.00 C ATOM 352 OE1 GLN B 4 9.977 -1.011 -1.222 1.00 0.00 O ATOM 353 NE2 GLN B 4 9.050 -2.053 0.457 1.00 0.00 N ATOM 0 HA GLN B 4 8.203 0.947 -2.704 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.273 1.010 0.156 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.578 1.060 -0.288 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.816 -1.227 -0.484 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.459 -0.837 -2.066 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.209 -2.273 0.991 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.950 -2.442 0.739 1.00 0.00 H new ATOM 362 N HIS B 5 6.454 2.527 -3.592 1.00 0.00 N ATOM 363 CA HIS B 5 5.282 3.315 -4.071 1.00 0.00 C ATOM 364 C HIS B 5 4.385 2.420 -4.927 1.00 0.00 C ATOM 365 O HIS B 5 4.741 2.033 -6.023 1.00 0.00 O ATOM 366 CB HIS B 5 5.770 4.499 -4.907 1.00 0.00 C ATOM 367 CG HIS B 5 6.597 5.409 -4.043 1.00 0.00 C ATOM 368 ND1 HIS B 5 7.537 6.259 -4.586 1.00 0.00 N ATOM 369 CD2 HIS B 5 6.617 5.586 -2.689 1.00 0.00 C ATOM 370 CE1 HIS B 5 8.093 6.920 -3.561 1.00 0.00 C ATOM 371 NE2 HIS B 5 7.561 6.541 -2.380 1.00 0.00 N ATOM 0 H HIS B 5 7.009 2.085 -4.325 1.00 0.00 H new ATOM 0 HA HIS B 5 4.717 3.685 -3.215 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.361 4.144 -5.751 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.920 5.043 -5.319 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.995 5.063 -1.977 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.870 7.663 -3.667 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.806 6.889 -1.453 1.00 0.00 H new ATOM 379 N LEU B 6 3.223 2.086 -4.435 1.00 0.00 N ATOM 380 CA LEU B 6 2.305 1.211 -5.220 1.00 0.00 C ATOM 381 C LEU B 6 0.864 1.692 -5.035 1.00 0.00 C ATOM 382 O LEU B 6 0.565 2.445 -4.130 1.00 0.00 O ATOM 383 CB LEU B 6 2.435 -0.229 -4.724 1.00 0.00 C ATOM 384 CG LEU B 6 3.899 -0.660 -4.810 1.00 0.00 C ATOM 385 CD1 LEU B 6 4.073 -2.022 -4.137 1.00 0.00 C ATOM 386 CD2 LEU B 6 4.308 -0.762 -6.281 1.00 0.00 C ATOM 0 H LEU B 6 2.870 2.381 -3.525 1.00 0.00 H new ATOM 0 HA LEU B 6 2.567 1.256 -6.277 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.081 -0.306 -3.696 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.813 -0.891 -5.326 1.00 0.00 H new ATOM 0 HG LEU B 6 4.526 0.074 -4.304 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.117 -2.328 -4.199 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.777 -1.951 -3.090 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.448 -2.759 -4.641 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.352 -1.069 -6.348 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.680 -1.498 -6.783 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.184 0.209 -6.761 1.00 0.00 H new ATOM 398 N CYS B 7 -0.033 1.267 -5.885 1.00 0.00 N ATOM 399 CA CYS B 7 -1.449 1.711 -5.748 1.00 0.00 C ATOM 400 C CYS B 7 -2.387 0.642 -6.316 1.00 0.00 C ATOM 401 O CYS B 7 -2.381 0.357 -7.497 1.00 0.00 O ATOM 402 CB CYS B 7 -1.646 3.023 -6.511 1.00 0.00 C ATOM 403 SG CYS B 7 -0.386 4.216 -5.997 1.00 0.00 S ATOM 0 H CYS B 7 0.153 0.635 -6.664 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.678 1.863 -4.693 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.578 2.846 -7.584 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.641 3.423 -6.317 1.00 0.00 H new ATOM 408 N GLY B 8 -3.200 0.055 -5.479 1.00 0.00 N ATOM 409 CA GLY B 8 -4.150 -0.991 -5.956 1.00 0.00 C ATOM 410 C GLY B 8 -3.457 -1.912 -6.962 1.00 0.00 C ATOM 411 O GLY B 8 -2.769 -2.843 -6.592 1.00 0.00 O ATOM 0 H GLY B 8 -3.247 0.256 -4.480 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.516 -1.573 -5.110 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.018 -0.521 -6.419 1.00 0.00 H new ATOM 415 N SER B 9 -3.646 -1.665 -8.231 1.00 0.00 N ATOM 416 CA SER B 9 -3.011 -2.528 -9.270 1.00 0.00 C ATOM 417 C SER B 9 -1.586 -2.891 -8.852 1.00 0.00 C ATOM 418 O SER B 9 -1.266 -4.046 -8.648 1.00 0.00 O ATOM 419 CB SER B 9 -2.971 -1.775 -10.599 1.00 0.00 C ATOM 420 OG SER B 9 -4.280 -1.718 -11.148 1.00 0.00 O ATOM 0 H SER B 9 -4.215 -0.900 -8.594 1.00 0.00 H new ATOM 0 HA SER B 9 -3.595 -3.442 -9.379 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.584 -0.767 -10.447 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.295 -2.275 -11.293 1.00 0.00 H new ATOM 0 HG SER B 9 -4.257 -1.234 -12.000 1.00 0.00 H new ATOM 426 N ASP B 10 -0.725 -1.921 -8.728 1.00 0.00 N ATOM 427 CA ASP B 10 0.677 -2.224 -8.330 1.00 0.00 C ATOM 428 C ASP B 10 0.702 -2.752 -6.898 1.00 0.00 C ATOM 429 O ASP B 10 1.620 -3.436 -6.493 1.00 0.00 O ATOM 430 CB ASP B 10 1.526 -0.954 -8.421 1.00 0.00 C ATOM 431 CG ASP B 10 2.592 -1.128 -9.502 1.00 0.00 C ATOM 432 OD1 ASP B 10 2.244 -1.575 -10.583 1.00 0.00 O ATOM 433 OD2 ASP B 10 3.739 -0.811 -9.232 1.00 0.00 O ATOM 0 H ASP B 10 -0.930 -0.934 -8.884 1.00 0.00 H new ATOM 0 HA ASP B 10 1.084 -2.980 -9.002 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.894 -0.097 -8.654 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.998 -0.750 -7.460 1.00 0.00 H new ATOM 438 N LEU B 11 -0.298 -2.440 -6.126 1.00 0.00 N ATOM 439 CA LEU B 11 -0.327 -2.929 -4.720 1.00 0.00 C ATOM 440 C LEU B 11 -0.622 -4.426 -4.712 1.00 0.00 C ATOM 441 O LEU B 11 -0.071 -5.175 -3.930 1.00 0.00 O ATOM 442 CB LEU B 11 -1.407 -2.181 -3.936 1.00 0.00 C ATOM 443 CG LEU B 11 -0.750 -1.118 -3.053 1.00 0.00 C ATOM 444 CD1 LEU B 11 -1.828 -0.244 -2.412 1.00 0.00 C ATOM 445 CD2 LEU B 11 0.068 -1.802 -1.954 1.00 0.00 C ATOM 0 H LEU B 11 -1.096 -1.869 -6.406 1.00 0.00 H new ATOM 0 HA LEU B 11 0.640 -2.749 -4.251 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.113 -1.714 -4.623 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.975 -2.879 -3.322 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.095 -0.497 -3.664 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.357 0.512 -1.784 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.412 0.245 -3.192 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.485 -0.865 -1.802 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.536 -1.045 -1.325 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.588 -2.424 -1.346 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.839 -2.424 -2.408 1.00 0.00 H new ATOM 457 N VAL B 12 -1.475 -4.872 -5.588 1.00 0.00 N ATOM 458 CA VAL B 12 -1.790 -6.325 -5.640 1.00 0.00 C ATOM 459 C VAL B 12 -0.545 -7.072 -6.079 1.00 0.00 C ATOM 460 O VAL B 12 -0.144 -8.046 -5.478 1.00 0.00 O ATOM 461 CB VAL B 12 -2.915 -6.582 -6.638 1.00 0.00 C ATOM 462 CG1 VAL B 12 -3.193 -8.084 -6.718 1.00 0.00 C ATOM 463 CG2 VAL B 12 -4.170 -5.857 -6.166 1.00 0.00 C ATOM 0 H VAL B 12 -1.967 -4.295 -6.270 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.110 -6.667 -4.656 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.626 -6.217 -7.623 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.997 -8.268 -7.431 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.292 -8.604 -7.045 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.488 -8.452 -5.735 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.980 -6.035 -6.873 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.458 -6.230 -5.183 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.971 -4.787 -6.104 1.00 0.00 H new ATOM 473 N GLU B 13 0.084 -6.604 -7.107 1.00 0.00 N ATOM 474 CA GLU B 13 1.328 -7.269 -7.570 1.00 0.00 C ATOM 475 C GLU B 13 2.226 -7.443 -6.351 1.00 0.00 C ATOM 476 O GLU B 13 2.970 -8.398 -6.224 1.00 0.00 O ATOM 477 CB GLU B 13 2.028 -6.383 -8.604 1.00 0.00 C ATOM 478 CG GLU B 13 2.732 -7.257 -9.643 1.00 0.00 C ATOM 479 CD GLU B 13 3.298 -6.371 -10.753 1.00 0.00 C ATOM 480 OE1 GLU B 13 3.115 -5.167 -10.675 1.00 0.00 O ATOM 481 OE2 GLU B 13 3.905 -6.910 -11.664 1.00 0.00 O ATOM 0 H GLU B 13 -0.205 -5.790 -7.650 1.00 0.00 H new ATOM 0 HA GLU B 13 1.108 -8.232 -8.031 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.301 -5.735 -9.093 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.752 -5.734 -8.110 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.534 -7.826 -9.172 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.031 -7.980 -10.061 1.00 0.00 H new ATOM 488 N ALA B 14 2.136 -6.521 -5.437 1.00 0.00 N ATOM 489 CA ALA B 14 2.953 -6.600 -4.209 1.00 0.00 C ATOM 490 C ALA B 14 2.290 -7.562 -3.233 1.00 0.00 C ATOM 491 O ALA B 14 2.952 -8.205 -2.451 1.00 0.00 O ATOM 492 CB ALA B 14 3.045 -5.212 -3.580 1.00 0.00 C ATOM 0 H ALA B 14 1.522 -5.708 -5.494 1.00 0.00 H new ATOM 0 HA ALA B 14 3.955 -6.957 -4.448 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.647 -5.263 -2.673 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.509 -4.523 -4.285 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.044 -4.858 -3.332 1.00 0.00 H new ATOM 498 N LEU B 15 0.991 -7.680 -3.297 1.00 0.00 N ATOM 499 CA LEU B 15 0.271 -8.615 -2.384 1.00 0.00 C ATOM 500 C LEU B 15 0.366 -10.008 -2.985 1.00 0.00 C ATOM 501 O LEU B 15 0.430 -11.007 -2.298 1.00 0.00 O ATOM 502 CB LEU B 15 -1.197 -8.196 -2.274 1.00 0.00 C ATOM 503 CG LEU B 15 -1.292 -6.844 -1.563 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.519 -6.085 -2.071 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.424 -7.070 -0.055 1.00 0.00 C ATOM 0 H LEU B 15 0.394 -7.166 -3.946 1.00 0.00 H new ATOM 0 HA LEU B 15 0.712 -8.598 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.642 -8.128 -3.267 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.760 -8.949 -1.723 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.393 -6.262 -1.768 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.587 -5.122 -1.565 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.428 -5.924 -3.145 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.418 -6.667 -1.866 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.492 -6.108 0.453 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.323 -7.652 0.148 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.551 -7.612 0.309 1.00 0.00 H new ATOM 517 N TYR B 16 0.387 -10.057 -4.279 1.00 0.00 N ATOM 518 CA TYR B 16 0.490 -11.350 -4.997 1.00 0.00 C ATOM 519 C TYR B 16 1.850 -11.993 -4.689 1.00 0.00 C ATOM 520 O TYR B 16 2.010 -13.196 -4.765 1.00 0.00 O ATOM 521 CB TYR B 16 0.353 -11.057 -6.506 1.00 0.00 C ATOM 522 CG TYR B 16 1.543 -11.591 -7.282 1.00 0.00 C ATOM 523 CD1 TYR B 16 1.738 -12.974 -7.412 1.00 0.00 C ATOM 524 CD2 TYR B 16 2.460 -10.700 -7.856 1.00 0.00 C ATOM 525 CE1 TYR B 16 2.848 -13.462 -8.116 1.00 0.00 C ATOM 526 CE2 TYR B 16 3.568 -11.188 -8.559 1.00 0.00 C ATOM 527 CZ TYR B 16 3.762 -12.568 -8.690 1.00 0.00 C ATOM 528 OH TYR B 16 4.853 -13.047 -9.385 1.00 0.00 O ATOM 0 H TYR B 16 0.336 -9.238 -4.884 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.292 -12.041 -4.682 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.563 -11.510 -6.885 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.266 -9.982 -6.663 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.033 -13.663 -6.970 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.312 -9.635 -7.756 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.999 -14.527 -8.216 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.273 -10.499 -9.000 1.00 0.00 H new ATOM 0 HH TYR B 16 5.384 -12.294 -9.719 1.00 0.00 H new ATOM 538 N LEU B 17 2.831 -11.197 -4.370 1.00 0.00 N ATOM 539 CA LEU B 17 4.181 -11.757 -4.090 1.00 0.00 C ATOM 540 C LEU B 17 4.341 -12.003 -2.586 1.00 0.00 C ATOM 541 O LEU B 17 4.844 -13.025 -2.160 1.00 0.00 O ATOM 542 CB LEU B 17 5.236 -10.766 -4.630 1.00 0.00 C ATOM 543 CG LEU B 17 6.313 -10.457 -3.584 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.234 -11.666 -3.440 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.128 -9.244 -4.038 1.00 0.00 C ATOM 0 H LEU B 17 2.756 -10.183 -4.291 1.00 0.00 H new ATOM 0 HA LEU B 17 4.315 -12.718 -4.587 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.704 -11.183 -5.522 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.745 -9.840 -4.931 1.00 0.00 H new ATOM 0 HG LEU B 17 5.843 -10.239 -2.625 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.002 -11.452 -2.697 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.652 -12.531 -3.121 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.706 -11.880 -4.399 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.895 -9.022 -3.296 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.602 -9.462 -4.995 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.469 -8.383 -4.147 1.00 0.00 H new ATOM 557 N VAL B 18 3.912 -11.079 -1.787 1.00 0.00 N ATOM 558 CA VAL B 18 4.027 -11.253 -0.313 1.00 0.00 C ATOM 559 C VAL B 18 3.423 -12.573 0.072 1.00 0.00 C ATOM 560 O VAL B 18 4.078 -13.508 0.487 1.00 0.00 O ATOM 561 CB VAL B 18 3.228 -10.180 0.437 1.00 0.00 C ATOM 562 CG1 VAL B 18 4.154 -9.095 0.905 1.00 0.00 C ATOM 563 CG2 VAL B 18 2.151 -9.561 -0.423 1.00 0.00 C ATOM 0 H VAL B 18 3.483 -10.204 -2.088 1.00 0.00 H new ATOM 0 HA VAL B 18 5.084 -11.187 -0.054 1.00 0.00 H new ATOM 0 HB VAL B 18 2.746 -10.670 1.283 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.583 -8.334 1.437 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.904 -9.519 1.572 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.648 -8.642 0.045 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.614 -8.808 0.153 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.606 -9.094 -1.296 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.455 -10.335 -0.747 1.00 0.00 H new ATOM 573 N CYS B 19 2.151 -12.611 -0.055 1.00 0.00 N ATOM 574 CA CYS B 19 1.380 -13.830 0.308 1.00 0.00 C ATOM 575 C CYS B 19 1.556 -14.888 -0.774 1.00 0.00 C ATOM 576 O CYS B 19 2.215 -15.887 -0.570 1.00 0.00 O ATOM 577 CB CYS B 19 -0.100 -13.468 0.439 1.00 0.00 C ATOM 578 SG CYS B 19 -0.252 -11.869 1.272 1.00 0.00 S ATOM 0 H CYS B 19 1.585 -11.837 -0.403 1.00 0.00 H new ATOM 0 HA CYS B 19 1.745 -14.225 1.256 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.564 -13.423 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.626 -14.237 1.005 1.00 0.00 H new ATOM 583 N GLY B 20 0.972 -14.654 -1.919 1.00 0.00 N ATOM 584 CA GLY B 20 1.074 -15.620 -3.062 1.00 0.00 C ATOM 585 C GLY B 20 1.329 -17.048 -2.558 1.00 0.00 C ATOM 586 O GLY B 20 2.151 -17.762 -3.097 1.00 0.00 O ATOM 0 H GLY B 20 0.418 -13.821 -2.118 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.154 -15.596 -3.646 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.882 -15.316 -3.728 1.00 0.00 H new ATOM 590 N GLU B 21 0.641 -17.475 -1.529 1.00 0.00 N ATOM 591 CA GLU B 21 0.873 -18.858 -1.017 1.00 0.00 C ATOM 592 C GLU B 21 -0.163 -19.213 0.056 1.00 0.00 C ATOM 593 O GLU B 21 -1.216 -19.747 -0.239 1.00 0.00 O ATOM 594 CB GLU B 21 2.278 -18.945 -0.412 1.00 0.00 C ATOM 595 CG GLU B 21 2.423 -20.254 0.366 1.00 0.00 C ATOM 596 CD GLU B 21 3.905 -20.619 0.481 1.00 0.00 C ATOM 597 OE1 GLU B 21 4.415 -21.240 -0.437 1.00 0.00 O ATOM 598 OE2 GLU B 21 4.503 -20.270 1.485 1.00 0.00 O ATOM 0 H GLU B 21 -0.063 -16.933 -1.027 1.00 0.00 H new ATOM 0 HA GLU B 21 0.778 -19.561 -1.845 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.028 -18.895 -1.201 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.453 -18.096 0.249 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.985 -20.150 1.359 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.879 -21.052 -0.140 1.00 0.00 H new ATOM 605 N ARG B 22 0.131 -18.934 1.299 1.00 0.00 N ATOM 606 CA ARG B 22 -0.833 -19.271 2.387 1.00 0.00 C ATOM 607 C ARG B 22 -2.222 -18.789 1.992 1.00 0.00 C ATOM 608 O ARG B 22 -3.222 -19.381 2.344 1.00 0.00 O ATOM 609 CB ARG B 22 -0.414 -18.595 3.698 1.00 0.00 C ATOM 610 CG ARG B 22 0.365 -17.312 3.401 1.00 0.00 C ATOM 611 CD ARG B 22 0.431 -16.457 4.668 1.00 0.00 C ATOM 612 NE ARG B 22 1.765 -16.623 5.312 1.00 0.00 N ATOM 613 CZ ARG B 22 1.858 -17.170 6.493 1.00 0.00 C ATOM 614 NH1 ARG B 22 0.938 -16.945 7.391 1.00 0.00 N ATOM 615 NH2 ARG B 22 2.870 -17.943 6.775 1.00 0.00 N ATOM 0 H ARG B 22 0.995 -18.488 1.607 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.841 -20.351 2.534 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.296 -18.364 4.296 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.201 -19.275 4.287 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.371 -17.555 3.059 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.119 -16.756 2.598 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.263 -15.409 4.421 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.358 -16.752 5.360 1.00 0.00 H new ATOM 0 HE ARG B 22 2.606 -16.309 4.829 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.146 -16.341 7.170 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.011 -17.373 8.314 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.588 -18.120 6.073 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.943 -18.371 7.698 1.00 0.00 H new ATOM 629 N GLY B 23 -2.290 -17.717 1.262 1.00 0.00 N ATOM 630 CA GLY B 23 -3.614 -17.193 0.840 1.00 0.00 C ATOM 631 C GLY B 23 -3.579 -15.668 0.841 1.00 0.00 C ATOM 632 O GLY B 23 -2.768 -15.055 1.506 1.00 0.00 O ATOM 0 H GLY B 23 -1.486 -17.180 0.938 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.863 -17.561 -0.155 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.391 -17.550 1.516 1.00 0.00 H new ATOM 636 N PHE B 24 -4.450 -15.050 0.100 1.00 0.00 N ATOM 637 CA PHE B 24 -4.466 -13.566 0.058 1.00 0.00 C ATOM 638 C PHE B 24 -5.740 -13.107 -0.668 1.00 0.00 C ATOM 639 O PHE B 24 -6.324 -13.843 -1.438 1.00 0.00 O ATOM 640 CB PHE B 24 -3.200 -13.078 -0.673 1.00 0.00 C ATOM 641 CG PHE B 24 -3.495 -11.866 -1.533 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.742 -10.622 -0.935 1.00 0.00 C ATOM 643 CD2 PHE B 24 -3.521 -11.991 -2.927 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.014 -9.503 -1.734 1.00 0.00 C ATOM 645 CE2 PHE B 24 -3.794 -10.873 -3.726 1.00 0.00 C ATOM 646 CZ PHE B 24 -4.040 -9.629 -3.131 1.00 0.00 C ATOM 0 H PHE B 24 -5.153 -15.509 -0.479 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.469 -13.145 1.064 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.429 -12.830 0.056 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.804 -13.881 -1.295 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.723 -10.526 0.141 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.331 -12.950 -3.387 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.203 -8.544 -1.274 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.815 -10.970 -4.801 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.250 -8.767 -3.747 1.00 0.00 H new ATOM 656 N PHE B 25 -6.172 -11.898 -0.431 1.00 0.00 N ATOM 657 CA PHE B 25 -7.401 -11.400 -1.111 1.00 0.00 C ATOM 658 C PHE B 25 -7.411 -9.870 -1.089 1.00 0.00 C ATOM 659 O PHE B 25 -6.971 -9.251 -0.142 1.00 0.00 O ATOM 660 CB PHE B 25 -8.638 -11.932 -0.386 1.00 0.00 C ATOM 661 CG PHE B 25 -8.648 -11.419 1.032 1.00 0.00 C ATOM 662 CD1 PHE B 25 -9.030 -10.097 1.298 1.00 0.00 C ATOM 663 CD2 PHE B 25 -8.273 -12.264 2.084 1.00 0.00 C ATOM 664 CE1 PHE B 25 -9.036 -9.620 2.615 1.00 0.00 C ATOM 665 CE2 PHE B 25 -8.279 -11.787 3.402 1.00 0.00 C ATOM 666 CZ PHE B 25 -8.661 -10.466 3.667 1.00 0.00 C ATOM 0 H PHE B 25 -5.727 -11.235 0.203 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.411 -11.748 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.542 -11.614 -0.906 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.634 -13.022 -0.390 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.320 -9.446 0.487 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.979 -13.283 1.880 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.329 -8.601 2.819 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.989 -12.438 4.213 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.667 -10.099 4.683 1.00 0.00 H new