USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 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= -0.4 K(o=-4.5,f=-3.8) USER MOD Set 1.2: A 15 GLN : amide:sc= -4.11! C(o=-4.5!,f=-6.9!) USER MOD Set 1.3: A 19 TYR OH : rot 124:sc= 0.0333 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= -2.26! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0507 X(o=0.051,f=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -1.07 K(o=-1.1,f=-0.14) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0353 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -2.109 3.967 1.004 1.00 0.00 N ATOM 40 CA GLN A 5 -1.099 3.993 2.098 1.00 0.00 C ATOM 41 C GLN A 5 0.234 3.453 1.576 1.00 0.00 C ATOM 42 O GLN A 5 1.247 3.518 2.245 1.00 0.00 O ATOM 43 CB GLN A 5 -1.583 3.125 3.263 1.00 0.00 C ATOM 44 CG GLN A 5 -1.980 1.744 2.739 1.00 0.00 C ATOM 45 CD GLN A 5 -2.137 0.773 3.911 1.00 0.00 C ATOM 46 OE1 GLN A 5 -3.231 0.337 4.209 1.00 0.00 O ATOM 47 NE2 GLN A 5 -1.085 0.415 4.592 1.00 0.00 N ATOM 0 HA GLN A 5 -0.964 5.018 2.443 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.796 3.030 4.011 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.434 3.598 3.754 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.914 1.811 2.182 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.222 1.375 2.048 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.166 0.781 4.342 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.180 -0.231 5.375 1.00 0.00 H new ATOM 56 N CYS A 6 0.245 2.920 0.383 1.00 0.00 N ATOM 57 CA CYS A 6 1.515 2.379 -0.175 1.00 0.00 C ATOM 58 C CYS A 6 1.812 3.052 -1.516 1.00 0.00 C ATOM 59 O CYS A 6 2.603 2.570 -2.305 1.00 0.00 O ATOM 60 CB CYS A 6 1.385 0.869 -0.366 1.00 0.00 C ATOM 61 SG CYS A 6 1.396 0.066 1.255 1.00 0.00 S ATOM 0 H CYS A 6 -0.569 2.837 -0.226 1.00 0.00 H new ATOM 0 HA CYS A 6 2.334 2.583 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.462 0.635 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.207 0.495 -0.977 1.00 0.00 H new ATOM 66 N CYS A 7 1.192 4.170 -1.773 1.00 0.00 N ATOM 67 CA CYS A 7 1.445 4.887 -3.053 1.00 0.00 C ATOM 68 C CYS A 7 2.433 6.025 -2.792 1.00 0.00 C ATOM 69 O CYS A 7 3.236 6.372 -3.635 1.00 0.00 O ATOM 70 CB CYS A 7 0.131 5.463 -3.588 1.00 0.00 C ATOM 71 SG CYS A 7 0.394 6.118 -5.255 1.00 0.00 S ATOM 0 H CYS A 7 0.520 4.618 -1.150 1.00 0.00 H new ATOM 0 HA CYS A 7 1.858 4.197 -3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.637 4.689 -3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.228 6.253 -2.928 1.00 0.00 H new ATOM 76 N THR A 8 2.381 6.602 -1.623 1.00 0.00 N ATOM 77 CA THR A 8 3.317 7.713 -1.293 1.00 0.00 C ATOM 78 C THR A 8 4.431 7.175 -0.392 1.00 0.00 C ATOM 79 O THR A 8 5.535 7.680 -0.382 1.00 0.00 O ATOM 80 CB THR A 8 2.555 8.820 -0.562 1.00 0.00 C ATOM 81 OG1 THR A 8 3.478 9.767 -0.043 1.00 0.00 O ATOM 82 CG2 THR A 8 1.742 8.214 0.582 1.00 0.00 C ATOM 0 H THR A 8 1.729 6.351 -0.880 1.00 0.00 H new ATOM 0 HA THR A 8 3.749 8.118 -2.208 1.00 0.00 H new ATOM 0 HB THR A 8 1.880 9.317 -1.259 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.990 10.477 0.424 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.200 9.004 1.102 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.032 7.490 0.181 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.413 7.715 1.281 1.00 0.00 H new ATOM 90 N SER A 9 4.148 6.145 0.359 1.00 0.00 N ATOM 91 CA SER A 9 5.186 5.562 1.254 1.00 0.00 C ATOM 92 C SER A 9 5.739 4.286 0.612 1.00 0.00 C ATOM 93 O SER A 9 5.777 4.158 -0.595 1.00 0.00 O ATOM 94 CB SER A 9 4.562 5.230 2.610 1.00 0.00 C ATOM 95 OG SER A 9 5.522 5.454 3.636 1.00 0.00 O ATOM 0 H SER A 9 3.240 5.682 0.391 1.00 0.00 H new ATOM 0 HA SER A 9 5.995 6.278 1.399 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.681 5.849 2.779 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.230 4.192 2.626 1.00 0.00 H new ATOM 0 HG SER A 9 5.125 5.244 4.507 1.00 0.00 H new ATOM 101 N ILE A 10 6.172 3.340 1.403 1.00 0.00 N ATOM 102 CA ILE A 10 6.723 2.082 0.818 1.00 0.00 C ATOM 103 C ILE A 10 6.111 0.861 1.513 1.00 0.00 C ATOM 104 O ILE A 10 5.950 -0.184 0.915 1.00 0.00 O ATOM 105 CB ILE A 10 8.241 2.057 1.004 1.00 0.00 C ATOM 106 CG1 ILE A 10 8.849 3.337 0.427 1.00 0.00 C ATOM 107 CG2 ILE A 10 8.826 0.845 0.277 1.00 0.00 C ATOM 108 CD1 ILE A 10 10.374 3.263 0.519 1.00 0.00 C ATOM 0 H ILE A 10 6.168 3.383 2.422 1.00 0.00 H new ATOM 0 HA ILE A 10 6.477 2.049 -0.243 1.00 0.00 H new ATOM 0 HB ILE A 10 8.473 1.991 2.067 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.542 3.462 -0.611 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.483 4.205 0.974 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.908 0.828 0.410 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.396 -0.068 0.688 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.592 0.910 -0.786 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.808 4.175 0.108 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.671 3.158 1.563 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.731 2.403 -0.048 1.00 0.00 H new ATOM 120 N CYS A 11 5.781 0.977 2.771 1.00 0.00 N ATOM 121 CA CYS A 11 5.195 -0.189 3.495 1.00 0.00 C ATOM 122 C CYS A 11 6.159 -1.373 3.401 1.00 0.00 C ATOM 123 O CYS A 11 7.243 -1.261 2.866 1.00 0.00 O ATOM 124 CB CYS A 11 3.862 -0.598 2.859 1.00 0.00 C ATOM 125 SG CYS A 11 3.008 0.850 2.192 1.00 0.00 S ATOM 0 H CYS A 11 5.891 1.825 3.327 1.00 0.00 H new ATOM 0 HA CYS A 11 5.029 0.092 4.535 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.039 -1.322 2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.233 -1.088 3.602 1.00 0.00 H new ATOM 130 N SER A 12 5.761 -2.515 3.894 1.00 0.00 N ATOM 131 CA SER A 12 6.645 -3.708 3.805 1.00 0.00 C ATOM 132 C SER A 12 5.814 -4.924 3.490 1.00 0.00 C ATOM 133 O SER A 12 4.608 -4.940 3.654 1.00 0.00 O ATOM 134 CB SER A 12 7.346 -3.992 5.124 1.00 0.00 C ATOM 135 OG SER A 12 7.949 -5.278 5.061 1.00 0.00 O ATOM 0 H SER A 12 4.864 -2.671 4.353 1.00 0.00 H new ATOM 0 HA SER A 12 7.384 -3.501 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.102 -3.231 5.320 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.632 -3.951 5.946 1.00 0.00 H new ATOM 0 HG SER A 12 8.405 -5.468 5.908 1.00 0.00 H new ATOM 141 N LEU A 13 6.469 -5.969 3.111 1.00 0.00 N ATOM 142 CA LEU A 13 5.733 -7.228 2.834 1.00 0.00 C ATOM 143 C LEU A 13 5.270 -7.813 4.154 1.00 0.00 C ATOM 144 O LEU A 13 4.606 -8.823 4.192 1.00 0.00 O ATOM 145 CB LEU A 13 6.596 -8.258 2.080 1.00 0.00 C ATOM 146 CG LEU A 13 8.078 -7.881 2.125 1.00 0.00 C ATOM 147 CD1 LEU A 13 8.568 -7.886 3.574 1.00 0.00 C ATOM 148 CD2 LEU A 13 8.883 -8.901 1.315 1.00 0.00 C ATOM 0 H LEU A 13 7.480 -6.013 2.979 1.00 0.00 H new ATOM 0 HA LEU A 13 4.884 -6.995 2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.456 -9.245 2.521 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.266 -8.322 1.043 1.00 0.00 H new ATOM 0 HG LEU A 13 8.211 -6.885 1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.624 -7.617 3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.994 -7.164 4.155 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.436 -8.881 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.940 -8.636 1.344 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.746 -9.894 1.742 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.537 -8.899 0.281 1.00 0.00 H new ATOM 160 N TYR A 14 5.597 -7.179 5.243 1.00 0.00 N ATOM 161 CA TYR A 14 5.146 -7.706 6.545 1.00 0.00 C ATOM 162 C TYR A 14 3.854 -7.015 6.937 1.00 0.00 C ATOM 163 O TYR A 14 2.897 -7.639 7.351 1.00 0.00 O ATOM 164 CB TYR A 14 6.210 -7.415 7.582 1.00 0.00 C ATOM 165 CG TYR A 14 6.769 -8.717 8.084 1.00 0.00 C ATOM 166 CD1 TYR A 14 7.260 -9.662 7.174 1.00 0.00 C ATOM 167 CD2 TYR A 14 6.791 -8.983 9.455 1.00 0.00 C ATOM 168 CE1 TYR A 14 7.776 -10.879 7.641 1.00 0.00 C ATOM 169 CE2 TYR A 14 7.306 -10.199 9.925 1.00 0.00 C ATOM 170 CZ TYR A 14 7.798 -11.148 9.018 1.00 0.00 C ATOM 171 OH TYR A 14 8.304 -12.346 9.480 1.00 0.00 O ATOM 0 H TYR A 14 6.153 -6.325 5.282 1.00 0.00 H new ATOM 0 HA TYR A 14 4.978 -8.781 6.480 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.003 -6.807 7.148 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.786 -6.844 8.408 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.241 -9.453 6.115 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.411 -8.252 10.153 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.156 -11.609 6.942 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.324 -10.405 10.985 1.00 0.00 H new ATOM 0 HH TYR A 14 8.246 -12.370 10.458 1.00 0.00 H new ATOM 181 N GLN A 15 3.816 -5.729 6.792 1.00 0.00 N ATOM 182 CA GLN A 15 2.578 -4.986 7.143 1.00 0.00 C ATOM 183 C GLN A 15 1.588 -5.158 6.013 1.00 0.00 C ATOM 184 O GLN A 15 0.392 -5.221 6.214 1.00 0.00 O ATOM 185 CB GLN A 15 2.897 -3.505 7.345 1.00 0.00 C ATOM 186 CG GLN A 15 3.254 -2.866 6.003 1.00 0.00 C ATOM 187 CD GLN A 15 2.006 -2.223 5.396 1.00 0.00 C ATOM 188 OE1 GLN A 15 1.692 -2.446 4.244 1.00 0.00 O ATOM 189 NE2 GLN A 15 1.274 -1.431 6.130 1.00 0.00 N ATOM 0 H GLN A 15 4.586 -5.156 6.446 1.00 0.00 H new ATOM 0 HA GLN A 15 2.156 -5.373 8.071 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.040 -2.995 7.785 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.726 -3.394 8.043 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.032 -2.115 6.141 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.655 -3.619 5.325 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.538 -1.244 7.097 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.438 -0.999 5.737 1.00 0.00 H new ATOM 198 N LEU A 16 2.085 -5.275 4.825 1.00 0.00 N ATOM 199 CA LEU A 16 1.183 -5.491 3.679 1.00 0.00 C ATOM 200 C LEU A 16 0.834 -6.974 3.661 1.00 0.00 C ATOM 201 O LEU A 16 -0.176 -7.384 3.124 1.00 0.00 O ATOM 202 CB LEU A 16 1.880 -5.044 2.387 1.00 0.00 C ATOM 203 CG LEU A 16 2.491 -6.225 1.628 1.00 0.00 C ATOM 204 CD1 LEU A 16 1.386 -7.027 0.938 1.00 0.00 C ATOM 205 CD2 LEU A 16 3.450 -5.686 0.568 1.00 0.00 C ATOM 0 H LEU A 16 3.078 -5.230 4.598 1.00 0.00 H new ATOM 0 HA LEU A 16 0.268 -4.905 3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.162 -4.533 1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.662 -4.324 2.627 1.00 0.00 H new ATOM 0 HG LEU A 16 3.022 -6.871 2.327 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.827 -7.866 0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.688 -7.403 1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.854 -6.385 0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.892 -6.518 0.020 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.904 -5.045 -0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.239 -5.110 1.051 1.00 0.00 H new ATOM 217 N GLU A 17 1.657 -7.779 4.281 1.00 0.00 N ATOM 218 CA GLU A 17 1.356 -9.233 4.331 1.00 0.00 C ATOM 219 C GLU A 17 0.045 -9.394 5.086 1.00 0.00 C ATOM 220 O GLU A 17 -0.678 -10.355 4.910 1.00 0.00 O ATOM 221 CB GLU A 17 2.494 -9.984 5.050 1.00 0.00 C ATOM 222 CG GLU A 17 1.950 -11.204 5.808 1.00 0.00 C ATOM 223 CD GLU A 17 1.537 -10.788 7.221 1.00 0.00 C ATOM 224 OE1 GLU A 17 1.414 -9.597 7.456 1.00 0.00 O ATOM 225 OE2 GLU A 17 1.352 -11.669 8.045 1.00 0.00 O ATOM 0 H GLU A 17 2.516 -7.492 4.750 1.00 0.00 H new ATOM 0 HA GLU A 17 1.270 -9.650 3.327 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.240 -10.305 4.323 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.996 -9.312 5.746 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.095 -11.623 5.277 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.710 -11.984 5.855 1.00 0.00 H new ATOM 232 N ASN A 18 -0.269 -8.445 5.922 1.00 0.00 N ATOM 233 CA ASN A 18 -1.538 -8.529 6.685 1.00 0.00 C ATOM 234 C ASN A 18 -2.695 -8.734 5.706 1.00 0.00 C ATOM 235 O ASN A 18 -3.762 -9.186 6.071 1.00 0.00 O ATOM 236 CB ASN A 18 -1.753 -7.232 7.468 1.00 0.00 C ATOM 237 CG ASN A 18 -2.311 -7.559 8.854 1.00 0.00 C ATOM 238 OD1 ASN A 18 -1.651 -7.351 9.853 1.00 0.00 O ATOM 239 ND2 ASN A 18 -3.508 -8.064 8.956 1.00 0.00 N ATOM 0 H ASN A 18 0.298 -7.618 6.108 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.493 -9.365 7.383 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.811 -6.691 7.562 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.443 -6.581 6.931 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.892 -8.285 9.875 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.061 -8.238 8.117 1.00 0.00 H new ATOM 246 N TYR A 19 -2.485 -8.398 4.462 1.00 0.00 N ATOM 247 CA TYR A 19 -3.562 -8.561 3.444 1.00 0.00 C ATOM 248 C TYR A 19 -3.744 -10.040 3.106 1.00 0.00 C ATOM 249 O TYR A 19 -4.785 -10.456 2.635 1.00 0.00 O ATOM 250 CB TYR A 19 -3.176 -7.803 2.173 1.00 0.00 C ATOM 251 CG TYR A 19 -3.356 -6.322 2.394 1.00 0.00 C ATOM 252 CD1 TYR A 19 -4.593 -5.826 2.821 1.00 0.00 C ATOM 253 CD2 TYR A 19 -2.286 -5.444 2.172 1.00 0.00 C ATOM 254 CE1 TYR A 19 -4.765 -4.452 3.026 1.00 0.00 C ATOM 255 CE2 TYR A 19 -2.457 -4.068 2.378 1.00 0.00 C ATOM 256 CZ TYR A 19 -3.697 -3.572 2.805 1.00 0.00 C ATOM 257 OH TYR A 19 -3.865 -2.217 3.006 1.00 0.00 O ATOM 0 H TYR A 19 -1.609 -8.016 4.105 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.494 -8.165 3.847 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.141 -8.019 1.909 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.793 -8.134 1.338 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.416 -6.504 2.993 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.331 -5.827 1.843 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.720 -4.070 3.354 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.634 -3.390 2.208 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.197 -1.896 3.647 1.00 0.00 H new ATOM 267 N CYS A 20 -2.741 -10.836 3.332 1.00 0.00 N ATOM 268 CA CYS A 20 -2.855 -12.286 3.011 1.00 0.00 C ATOM 269 C CYS A 20 -3.978 -12.913 3.835 1.00 0.00 C ATOM 270 O CYS A 20 -4.768 -12.232 4.456 1.00 0.00 O ATOM 271 CB CYS A 20 -1.540 -12.994 3.339 1.00 0.00 C ATOM 272 SG CYS A 20 -0.158 -12.016 2.706 1.00 0.00 S ATOM 0 H CYS A 20 -1.845 -10.547 3.725 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.076 -12.396 1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.444 -13.125 4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.529 -13.989 2.895 1.00 0.00 H new ATOM 277 N ASN A 21 -4.044 -14.214 3.844 1.00 0.00 N ATOM 278 CA ASN A 21 -5.107 -14.904 4.626 1.00 0.00 C ATOM 279 C ASN A 21 -4.492 -15.524 5.883 1.00 0.00 C ATOM 280 O ASN A 21 -5.092 -15.396 6.938 1.00 0.00 O ATOM 281 CB ASN A 21 -5.736 -16.008 3.773 1.00 0.00 C ATOM 282 CG ASN A 21 -7.046 -16.464 4.416 1.00 0.00 C ATOM 283 OD1 ASN A 21 -7.065 -17.406 5.184 1.00 0.00 O ATOM 284 ND2 ASN A 21 -8.150 -15.831 4.134 1.00 0.00 N ATOM 285 OXT ASN A 21 -3.431 -16.115 5.769 1.00 0.00 O ATOM 0 H ASN A 21 -3.406 -14.831 3.342 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.873 -14.183 4.910 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.922 -15.641 2.764 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.049 -16.850 3.685 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.030 -16.126 4.558 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.134 -15.040 3.490 1.00 0.00 H new ATOM 345 N GLN B 4 9.808 -0.666 -2.667 1.00 0.00 N ATOM 346 CA GLN B 4 8.495 -1.137 -3.186 1.00 0.00 C ATOM 347 C GLN B 4 7.569 0.064 -3.376 1.00 0.00 C ATOM 348 O GLN B 4 7.366 0.850 -2.471 1.00 0.00 O ATOM 349 CB GLN B 4 7.870 -2.107 -2.180 1.00 0.00 C ATOM 350 CG GLN B 4 6.933 -3.068 -2.911 1.00 0.00 C ATOM 351 CD GLN B 4 7.516 -4.481 -2.863 1.00 0.00 C ATOM 352 OE1 GLN B 4 8.322 -4.847 -3.695 1.00 0.00 O ATOM 353 NE2 GLN B 4 7.143 -5.297 -1.915 1.00 0.00 N ATOM 0 HA GLN B 4 8.638 -1.644 -4.140 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.651 -2.666 -1.665 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.319 -1.554 -1.419 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.946 -3.054 -2.448 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.804 -2.751 -3.946 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.466 -4.991 -1.216 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.528 -6.241 -1.873 1.00 0.00 H new ATOM 362 N HIS B 5 7.005 0.218 -4.541 1.00 0.00 N ATOM 363 CA HIS B 5 6.095 1.374 -4.771 1.00 0.00 C ATOM 364 C HIS B 5 4.887 0.933 -5.598 1.00 0.00 C ATOM 365 O HIS B 5 5.013 0.522 -6.734 1.00 0.00 O ATOM 366 CB HIS B 5 6.850 2.476 -5.516 1.00 0.00 C ATOM 367 CG HIS B 5 7.202 3.573 -4.548 1.00 0.00 C ATOM 368 ND1 HIS B 5 6.815 4.878 -4.765 1.00 0.00 N ATOM 369 CD2 HIS B 5 7.892 3.541 -3.366 1.00 0.00 C ATOM 370 CE1 HIS B 5 7.272 5.592 -3.725 1.00 0.00 C ATOM 371 NE2 HIS B 5 7.936 4.817 -2.845 1.00 0.00 N ATOM 0 H HIS B 5 7.134 -0.403 -5.340 1.00 0.00 H new ATOM 0 HA HIS B 5 5.749 1.753 -3.809 1.00 0.00 H new ATOM 0 HB2 HIS B 5 7.754 2.071 -5.970 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.236 2.871 -6.325 1.00 0.00 H new ATOM 0 HD1 HIS B 5 6.285 5.232 -5.561 1.00 0.00 H new ATOM 0 HD2 HIS B 5 8.329 2.662 -2.916 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.126 6.656 -3.608 1.00 0.00 H new ATOM 379 N LEU B 6 3.712 1.031 -5.035 1.00 0.00 N ATOM 380 CA LEU B 6 2.487 0.638 -5.785 1.00 0.00 C ATOM 381 C LEU B 6 1.320 1.536 -5.359 1.00 0.00 C ATOM 382 O LEU B 6 1.382 2.212 -4.353 1.00 0.00 O ATOM 383 CB LEU B 6 2.124 -0.835 -5.519 1.00 0.00 C ATOM 384 CG LEU B 6 2.781 -1.355 -4.230 1.00 0.00 C ATOM 385 CD1 LEU B 6 4.284 -1.536 -4.445 1.00 0.00 C ATOM 386 CD2 LEU B 6 2.544 -0.373 -3.082 1.00 0.00 C ATOM 0 H LEU B 6 3.549 1.367 -4.086 1.00 0.00 H new ATOM 0 HA LEU B 6 2.682 0.757 -6.851 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.041 -0.936 -5.443 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.442 -1.447 -6.363 1.00 0.00 H new ATOM 0 HG LEU B 6 2.334 -2.316 -3.975 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.741 -1.905 -3.527 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.453 -2.254 -5.248 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.731 -0.579 -4.714 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.014 -0.753 -2.175 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.976 0.595 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.473 -0.260 -2.915 1.00 0.00 H new ATOM 398 N CYS B 7 0.257 1.549 -6.115 1.00 0.00 N ATOM 399 CA CYS B 7 -0.910 2.402 -5.744 1.00 0.00 C ATOM 400 C CYS B 7 -2.201 1.640 -6.042 1.00 0.00 C ATOM 401 O CYS B 7 -3.115 1.610 -5.241 1.00 0.00 O ATOM 402 CB CYS B 7 -0.879 3.699 -6.556 1.00 0.00 C ATOM 403 SG CYS B 7 0.745 4.479 -6.384 1.00 0.00 S ATOM 0 H CYS B 7 0.145 1.008 -6.972 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.864 2.645 -4.682 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.084 3.489 -7.606 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.659 4.377 -6.209 1.00 0.00 H new ATOM 408 N GLY B 8 -2.279 1.017 -7.186 1.00 0.00 N ATOM 409 CA GLY B 8 -3.507 0.248 -7.536 1.00 0.00 C ATOM 410 C GLY B 8 -3.102 -1.089 -8.159 1.00 0.00 C ATOM 411 O GLY B 8 -2.712 -2.012 -7.473 1.00 0.00 O ATOM 0 H GLY B 8 -1.545 1.007 -7.894 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.111 0.079 -6.645 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.121 0.817 -8.234 1.00 0.00 H new ATOM 415 N SER B 9 -3.185 -1.199 -9.457 1.00 0.00 N ATOM 416 CA SER B 9 -2.795 -2.476 -10.116 1.00 0.00 C ATOM 417 C SER B 9 -1.441 -2.929 -9.566 1.00 0.00 C ATOM 418 O SER B 9 -1.148 -4.107 -9.499 1.00 0.00 O ATOM 419 CB SER B 9 -2.684 -2.258 -11.625 1.00 0.00 C ATOM 420 OG SER B 9 -2.353 -0.899 -11.879 1.00 0.00 O ATOM 0 H SER B 9 -3.505 -0.463 -10.087 1.00 0.00 H new ATOM 0 HA SER B 9 -3.548 -3.238 -9.916 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.922 -2.915 -12.044 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.626 -2.512 -12.111 1.00 0.00 H new ATOM 0 HG SER B 9 -2.279 -0.755 -12.846 1.00 0.00 H new ATOM 426 N ASP B 10 -0.615 -2.001 -9.168 1.00 0.00 N ATOM 427 CA ASP B 10 0.717 -2.375 -8.620 1.00 0.00 C ATOM 428 C ASP B 10 0.558 -2.807 -7.163 1.00 0.00 C ATOM 429 O ASP B 10 1.394 -3.498 -6.613 1.00 0.00 O ATOM 430 CB ASP B 10 1.661 -1.172 -8.700 1.00 0.00 C ATOM 431 CG ASP B 10 3.106 -1.660 -8.803 1.00 0.00 C ATOM 432 OD1 ASP B 10 3.535 -2.370 -7.908 1.00 0.00 O ATOM 433 OD2 ASP B 10 3.760 -1.315 -9.773 1.00 0.00 O ATOM 0 H ASP B 10 -0.806 -1.000 -9.199 1.00 0.00 H new ATOM 0 HA ASP B 10 1.134 -3.197 -9.201 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.411 -0.558 -9.565 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.541 -0.543 -7.818 1.00 0.00 H new ATOM 438 N LEU B 11 -0.514 -2.413 -6.535 1.00 0.00 N ATOM 439 CA LEU B 11 -0.733 -2.808 -5.115 1.00 0.00 C ATOM 440 C LEU B 11 -0.965 -4.311 -5.058 1.00 0.00 C ATOM 441 O LEU B 11 -0.319 -5.028 -4.320 1.00 0.00 O ATOM 442 CB LEU B 11 -1.968 -2.086 -4.556 1.00 0.00 C ATOM 443 CG LEU B 11 -1.595 -1.212 -3.349 1.00 0.00 C ATOM 444 CD1 LEU B 11 -0.572 -1.928 -2.463 1.00 0.00 C ATOM 445 CD2 LEU B 11 -1.010 0.111 -3.844 1.00 0.00 C ATOM 0 H LEU B 11 -1.248 -1.835 -6.943 1.00 0.00 H new ATOM 0 HA LEU B 11 0.139 -2.536 -4.521 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.415 -1.467 -5.334 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.719 -2.818 -4.261 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.492 -1.022 -2.760 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.320 -1.294 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.995 -2.866 -2.103 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.329 -2.135 -3.041 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.744 0.734 -2.990 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.119 -0.086 -4.441 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.749 0.630 -4.455 1.00 0.00 H new ATOM 457 N VAL B 12 -1.883 -4.791 -5.841 1.00 0.00 N ATOM 458 CA VAL B 12 -2.164 -6.252 -5.846 1.00 0.00 C ATOM 459 C VAL B 12 -0.944 -6.984 -6.386 1.00 0.00 C ATOM 460 O VAL B 12 -0.656 -8.101 -6.003 1.00 0.00 O ATOM 461 CB VAL B 12 -3.380 -6.541 -6.728 1.00 0.00 C ATOM 462 CG1 VAL B 12 -3.170 -5.919 -8.109 1.00 0.00 C ATOM 463 CG2 VAL B 12 -3.557 -8.055 -6.874 1.00 0.00 C ATOM 0 H VAL B 12 -2.453 -4.236 -6.479 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.378 -6.593 -4.833 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.270 -6.112 -6.268 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.037 -6.125 -8.737 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.044 -4.841 -8.007 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.279 -6.346 -8.569 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.423 -8.261 -7.502 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.666 -8.483 -7.333 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.708 -8.500 -5.891 1.00 0.00 H new ATOM 473 N GLU B 13 -0.206 -6.354 -7.248 1.00 0.00 N ATOM 474 CA GLU B 13 1.014 -7.007 -7.782 1.00 0.00 C ATOM 475 C GLU B 13 1.949 -7.261 -6.602 1.00 0.00 C ATOM 476 O GLU B 13 2.639 -8.260 -6.537 1.00 0.00 O ATOM 477 CB GLU B 13 1.691 -6.082 -8.796 1.00 0.00 C ATOM 478 CG GLU B 13 2.212 -6.908 -9.974 1.00 0.00 C ATOM 479 CD GLU B 13 3.552 -6.336 -10.443 1.00 0.00 C ATOM 480 OE1 GLU B 13 4.486 -6.351 -9.659 1.00 0.00 O ATOM 481 OE2 GLU B 13 3.620 -5.894 -11.578 1.00 0.00 O ATOM 0 H GLU B 13 -0.393 -5.417 -7.606 1.00 0.00 H new ATOM 0 HA GLU B 13 0.767 -7.943 -8.283 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.983 -5.332 -9.149 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.513 -5.546 -8.322 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.333 -7.950 -9.677 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.491 -6.891 -10.791 1.00 0.00 H new ATOM 488 N ALA B 14 1.949 -6.362 -5.651 1.00 0.00 N ATOM 489 CA ALA B 14 2.809 -6.542 -4.453 1.00 0.00 C ATOM 490 C ALA B 14 2.088 -7.463 -3.470 1.00 0.00 C ATOM 491 O ALA B 14 2.684 -8.000 -2.556 1.00 0.00 O ATOM 492 CB ALA B 14 3.061 -5.185 -3.795 1.00 0.00 C ATOM 0 H ALA B 14 1.387 -5.510 -5.657 1.00 0.00 H new ATOM 0 HA ALA B 14 3.765 -6.980 -4.741 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.692 -5.318 -2.916 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.560 -4.524 -4.504 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.110 -4.744 -3.495 1.00 0.00 H new ATOM 498 N LEU B 15 0.809 -7.661 -3.655 1.00 0.00 N ATOM 499 CA LEU B 15 0.059 -8.559 -2.737 1.00 0.00 C ATOM 500 C LEU B 15 0.155 -9.982 -3.276 1.00 0.00 C ATOM 501 O LEU B 15 0.176 -10.948 -2.537 1.00 0.00 O ATOM 502 CB LEU B 15 -1.408 -8.126 -2.678 1.00 0.00 C ATOM 503 CG LEU B 15 -1.517 -6.794 -1.935 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.897 -6.182 -2.177 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.324 -7.034 -0.438 1.00 0.00 C ATOM 0 H LEU B 15 0.255 -7.240 -4.401 1.00 0.00 H new ATOM 0 HA LEU B 15 0.480 -8.509 -1.733 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.810 -8.026 -3.686 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.003 -8.887 -2.172 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.750 -6.111 -2.300 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.972 -5.233 -1.646 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.038 -6.013 -3.245 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.666 -6.863 -1.813 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.401 -6.086 0.095 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.093 -7.717 -0.077 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.340 -7.470 -0.263 1.00 0.00 H new ATOM 517 N TYR B 16 0.231 -10.102 -4.569 1.00 0.00 N ATOM 518 CA TYR B 16 0.344 -11.443 -5.203 1.00 0.00 C ATOM 519 C TYR B 16 1.763 -11.973 -4.985 1.00 0.00 C ATOM 520 O TYR B 16 2.009 -13.163 -5.024 1.00 0.00 O ATOM 521 CB TYR B 16 0.058 -11.303 -6.707 1.00 0.00 C ATOM 522 CG TYR B 16 0.711 -12.439 -7.469 1.00 0.00 C ATOM 523 CD1 TYR B 16 0.174 -13.731 -7.399 1.00 0.00 C ATOM 524 CD2 TYR B 16 1.859 -12.196 -8.235 1.00 0.00 C ATOM 525 CE1 TYR B 16 0.784 -14.781 -8.098 1.00 0.00 C ATOM 526 CE2 TYR B 16 2.468 -13.246 -8.933 1.00 0.00 C ATOM 527 CZ TYR B 16 1.932 -14.538 -8.865 1.00 0.00 C ATOM 528 OH TYR B 16 2.536 -15.571 -9.553 1.00 0.00 O ATOM 0 H TYR B 16 0.220 -9.319 -5.222 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.371 -12.138 -4.763 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.018 -11.308 -6.883 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.436 -10.347 -7.070 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.710 -13.918 -6.807 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.274 -11.200 -8.287 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.370 -15.777 -8.046 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.352 -13.059 -9.525 1.00 0.00 H new ATOM 0 HH TYR B 16 3.319 -15.230 -10.034 1.00 0.00 H new ATOM 538 N LEU B 17 2.697 -11.094 -4.763 1.00 0.00 N ATOM 539 CA LEU B 17 4.103 -11.532 -4.547 1.00 0.00 C ATOM 540 C LEU B 17 4.387 -11.603 -3.046 1.00 0.00 C ATOM 541 O LEU B 17 5.323 -12.241 -2.606 1.00 0.00 O ATOM 542 CB LEU B 17 5.037 -10.514 -5.210 1.00 0.00 C ATOM 543 CG LEU B 17 6.497 -10.884 -4.947 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.014 -11.775 -6.079 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.333 -9.604 -4.882 1.00 0.00 C ATOM 0 H LEU B 17 2.547 -10.086 -4.722 1.00 0.00 H new ATOM 0 HA LEU B 17 4.264 -12.518 -4.983 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.850 -10.484 -6.283 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.832 -9.516 -4.823 1.00 0.00 H new ATOM 0 HG LEU B 17 6.574 -11.423 -4.003 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.055 -12.037 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.414 -12.684 -6.130 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.942 -11.239 -7.026 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.376 -9.860 -4.695 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.255 -9.070 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.965 -8.969 -4.076 1.00 0.00 H new ATOM 557 N VAL B 18 3.583 -10.951 -2.254 1.00 0.00 N ATOM 558 CA VAL B 18 3.806 -10.972 -0.781 1.00 0.00 C ATOM 559 C VAL B 18 3.364 -12.306 -0.202 1.00 0.00 C ATOM 560 O VAL B 18 4.105 -12.970 0.495 1.00 0.00 O ATOM 561 CB VAL B 18 3.006 -9.836 -0.127 1.00 0.00 C ATOM 562 CG1 VAL B 18 2.601 -10.203 1.307 1.00 0.00 C ATOM 563 CG2 VAL B 18 3.872 -8.591 -0.085 1.00 0.00 C ATOM 0 H VAL B 18 2.780 -10.404 -2.563 1.00 0.00 H new ATOM 0 HA VAL B 18 4.869 -10.835 -0.580 1.00 0.00 H new ATOM 0 HB VAL B 18 2.103 -9.663 -0.712 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.036 -9.381 1.747 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.984 -11.101 1.292 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.496 -10.387 1.902 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.315 -7.776 0.378 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.771 -8.793 0.497 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.153 -8.309 -1.100 1.00 0.00 H new ATOM 573 N CYS B 19 2.155 -12.685 -0.454 1.00 0.00 N ATOM 574 CA CYS B 19 1.666 -13.957 0.122 1.00 0.00 C ATOM 575 C CYS B 19 1.990 -15.109 -0.830 1.00 0.00 C ATOM 576 O CYS B 19 2.843 -15.932 -0.562 1.00 0.00 O ATOM 577 CB CYS B 19 0.151 -13.883 0.344 1.00 0.00 C ATOM 578 SG CYS B 19 -0.338 -12.174 0.701 1.00 0.00 S ATOM 0 H CYS B 19 1.485 -12.175 -1.030 1.00 0.00 H new ATOM 0 HA CYS B 19 2.158 -14.128 1.079 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.373 -14.243 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.136 -14.533 1.171 1.00 0.00 H new ATOM 583 N GLY B 20 1.315 -15.161 -1.944 1.00 0.00 N ATOM 584 CA GLY B 20 1.569 -16.248 -2.934 1.00 0.00 C ATOM 585 C GLY B 20 1.801 -17.583 -2.216 1.00 0.00 C ATOM 586 O GLY B 20 2.644 -18.366 -2.608 1.00 0.00 O ATOM 0 H GLY B 20 0.593 -14.493 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.721 -16.336 -3.613 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.439 -15.999 -3.542 1.00 0.00 H new ATOM 590 N GLU B 21 1.059 -17.858 -1.176 1.00 0.00 N ATOM 591 CA GLU B 21 1.248 -19.152 -0.457 1.00 0.00 C ATOM 592 C GLU B 21 0.211 -19.291 0.662 1.00 0.00 C ATOM 593 O GLU B 21 -0.753 -20.020 0.537 1.00 0.00 O ATOM 594 CB GLU B 21 2.656 -19.208 0.143 1.00 0.00 C ATOM 595 CG GLU B 21 2.912 -20.607 0.706 1.00 0.00 C ATOM 596 CD GLU B 21 4.025 -21.287 -0.095 1.00 0.00 C ATOM 597 OE1 GLU B 21 4.990 -20.613 -0.420 1.00 0.00 O ATOM 598 OE2 GLU B 21 3.894 -22.468 -0.369 1.00 0.00 O ATOM 0 H GLU B 21 0.336 -17.248 -0.796 1.00 0.00 H new ATOM 0 HA GLU B 21 1.120 -19.970 -1.165 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.398 -18.969 -0.619 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.757 -18.462 0.932 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.194 -20.541 1.757 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.000 -21.202 0.658 1.00 0.00 H new ATOM 605 N ARG B 22 0.400 -18.603 1.758 1.00 0.00 N ATOM 606 CA ARG B 22 -0.578 -18.711 2.881 1.00 0.00 C ATOM 607 C ARG B 22 -1.973 -18.346 2.376 1.00 0.00 C ATOM 608 O ARG B 22 -2.969 -18.856 2.850 1.00 0.00 O ATOM 609 CB ARG B 22 -0.180 -17.752 4.006 1.00 0.00 C ATOM 610 CG ARG B 22 1.155 -18.190 4.611 1.00 0.00 C ATOM 611 CD ARG B 22 2.067 -16.972 4.768 1.00 0.00 C ATOM 612 NE ARG B 22 2.699 -16.993 6.116 1.00 0.00 N ATOM 613 CZ ARG B 22 3.836 -17.606 6.291 1.00 0.00 C ATOM 614 NH1 ARG B 22 4.888 -17.230 5.617 1.00 0.00 N ATOM 615 NH2 ARG B 22 3.923 -18.595 7.139 1.00 0.00 N ATOM 0 H ARG B 22 1.186 -17.974 1.924 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.580 -19.733 3.260 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.099 -16.736 3.619 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.952 -17.739 4.776 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.990 -18.662 5.580 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.630 -18.934 3.971 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.835 -16.978 3.995 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.492 -16.055 4.639 1.00 0.00 H new ATOM 0 HE ARG B 22 2.243 -16.528 6.901 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.820 -16.457 4.954 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.778 -17.709 5.753 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.100 -18.889 7.666 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.813 -19.074 7.275 1.00 0.00 H new ATOM 629 N GLY B 23 -2.052 -17.462 1.422 1.00 0.00 N ATOM 630 CA GLY B 23 -3.380 -17.057 0.887 1.00 0.00 C ATOM 631 C GLY B 23 -3.287 -15.628 0.358 1.00 0.00 C ATOM 632 O GLY B 23 -2.213 -15.121 0.104 1.00 0.00 O ATOM 0 H GLY B 23 -1.252 -17.001 0.989 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.688 -17.734 0.090 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.136 -17.121 1.669 1.00 0.00 H new ATOM 636 N PHE B 24 -4.402 -14.973 0.193 1.00 0.00 N ATOM 637 CA PHE B 24 -4.374 -13.573 -0.318 1.00 0.00 C ATOM 638 C PHE B 24 -5.784 -13.172 -0.757 1.00 0.00 C ATOM 639 O PHE B 24 -6.516 -13.959 -1.323 1.00 0.00 O ATOM 640 CB PHE B 24 -3.413 -13.485 -1.511 1.00 0.00 C ATOM 641 CG PHE B 24 -3.673 -12.221 -2.296 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.857 -11.005 -1.625 1.00 0.00 C ATOM 643 CD2 PHE B 24 -3.733 -12.265 -3.696 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.100 -9.832 -2.353 1.00 0.00 C ATOM 645 CE2 PHE B 24 -3.974 -11.093 -4.425 1.00 0.00 C ATOM 646 CZ PHE B 24 -4.158 -9.877 -3.753 1.00 0.00 C ATOM 0 H PHE B 24 -5.331 -15.345 0.389 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.032 -12.899 0.467 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.382 -13.498 -1.159 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.540 -14.355 -2.155 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.812 -10.971 -0.546 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.593 -13.203 -4.213 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.242 -8.895 -1.836 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.018 -11.127 -5.504 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.345 -8.973 -4.314 1.00 0.00 H new ATOM 656 N PHE B 25 -6.173 -11.953 -0.500 1.00 0.00 N ATOM 657 CA PHE B 25 -7.537 -11.508 -0.903 1.00 0.00 C ATOM 658 C PHE B 25 -7.546 -9.979 -1.038 1.00 0.00 C ATOM 659 O PHE B 25 -7.194 -9.264 -0.122 1.00 0.00 O ATOM 660 CB PHE B 25 -8.553 -11.990 0.156 1.00 0.00 C ATOM 661 CG PHE B 25 -9.448 -10.859 0.620 1.00 0.00 C ATOM 662 CD1 PHE B 25 -10.622 -10.562 -0.083 1.00 0.00 C ATOM 663 CD2 PHE B 25 -9.099 -10.109 1.751 1.00 0.00 C ATOM 664 CE1 PHE B 25 -11.448 -9.514 0.344 1.00 0.00 C ATOM 665 CE2 PHE B 25 -9.925 -9.061 2.178 1.00 0.00 C ATOM 666 CZ PHE B 25 -11.099 -8.763 1.475 1.00 0.00 C ATOM 0 H PHE B 25 -5.606 -11.247 -0.029 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.816 -11.936 -1.866 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.163 -12.791 -0.261 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.020 -12.408 1.010 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.891 -11.141 -0.954 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.194 -10.339 2.293 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.353 -9.285 -0.198 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.656 -8.483 3.050 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.735 -7.955 1.804 1.00 0.00 H new