USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 293 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 Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -6.35! C(o=-6.4!,f=-15!) USER MOD Single : A 26 ASN : amide:sc= -4.17! C(o=-4.2!,f=-5.5!) USER MOD Single : A 28 TYR OH : rot 144:sc= 0.882 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0258 USER MOD Single : A 38 THR OG1 : rot -160:sc= 0 USER MOD Single : A 39 THR OG1 : rot -120:sc= -3.85! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0.29) USER MOD Single : A 47 GLN : amide:sc= -0.149 K(o=-0.15,f=-1.3!) USER MOD Single : A 49 SER OG : rot 100:sc= 0.505 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 GLN :FLIP amide:sc= -9.58! C(o=-14!,f=-9.6!) USER MOD ----------------------------------------------------------------- ATOM 41 N GLN A 23 -0.251 -3.716 -5.535 1.00 0.00 N ATOM 42 CA GLN A 23 1.080 -3.313 -5.002 1.00 0.00 C ATOM 43 C GLN A 23 0.896 -2.522 -3.712 1.00 0.00 C ATOM 44 O GLN A 23 -0.176 -2.009 -3.422 1.00 0.00 O ATOM 45 CB GLN A 23 1.797 -2.432 -6.024 1.00 0.00 C ATOM 46 CG GLN A 23 2.070 -3.238 -7.295 1.00 0.00 C ATOM 47 CD GLN A 23 3.401 -2.794 -7.906 1.00 0.00 C ATOM 48 OE1 GLN A 23 4.345 -3.558 -7.953 1.00 0.00 O ATOM 49 NE2 GLN A 23 3.517 -1.583 -8.377 1.00 0.00 N ATOM 0 HA GLN A 23 1.671 -4.208 -4.806 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.187 -1.560 -6.259 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.734 -2.063 -5.607 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.101 -4.303 -7.063 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.262 -3.091 -8.012 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.724 -0.942 -8.337 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.400 -1.277 -8.785 1.00 0.00 H new ATOM 58 N GLN A 24 1.927 -2.421 -2.922 1.00 0.00 N ATOM 59 CA GLN A 24 1.778 -1.669 -1.657 1.00 0.00 C ATOM 60 C GLN A 24 2.755 -0.506 -1.565 1.00 0.00 C ATOM 61 O GLN A 24 3.454 -0.176 -2.497 1.00 0.00 O ATOM 62 CB GLN A 24 1.966 -2.610 -0.465 1.00 0.00 C ATOM 63 CG GLN A 24 0.749 -2.519 0.456 1.00 0.00 C ATOM 64 CD GLN A 24 1.207 -2.166 1.872 1.00 0.00 C ATOM 65 OE1 GLN A 24 2.310 -1.696 2.068 1.00 0.00 O ATOM 66 NE2 GLN A 24 0.401 -2.376 2.877 1.00 0.00 N ATOM 0 H GLN A 24 2.849 -2.820 -3.097 1.00 0.00 H new ATOM 0 HA GLN A 24 0.771 -1.251 -1.639 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.095 -3.634 -0.814 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.870 -2.344 0.083 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.056 -1.763 0.087 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.212 -3.468 0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.525 -2.771 2.714 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.698 -2.146 3.825 1.00 0.00 H new ATOM 75 N CYS A 25 2.718 0.159 -0.447 1.00 0.00 N ATOM 76 CA CYS A 25 3.535 1.371 -0.222 1.00 0.00 C ATOM 77 C CYS A 25 4.486 1.215 0.962 1.00 0.00 C ATOM 78 O CYS A 25 4.059 1.208 2.099 1.00 0.00 O ATOM 79 CB CYS A 25 2.565 2.491 0.155 1.00 0.00 C ATOM 80 SG CYS A 25 1.054 2.329 -0.811 1.00 0.00 S ATOM 0 H CYS A 25 2.132 -0.102 0.346 1.00 0.00 H new ATOM 0 HA CYS A 25 4.118 1.567 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.335 2.444 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.025 3.462 -0.030 1.00 0.00 H new ATOM 85 N ASN A 26 5.768 1.196 0.730 1.00 0.00 N ATOM 86 CA ASN A 26 6.702 1.176 1.884 1.00 0.00 C ATOM 87 C ASN A 26 6.730 2.632 2.334 1.00 0.00 C ATOM 88 O ASN A 26 7.539 3.421 1.885 1.00 0.00 O ATOM 89 CB ASN A 26 8.095 0.717 1.444 1.00 0.00 C ATOM 90 CG ASN A 26 9.123 1.111 2.508 1.00 0.00 C ATOM 91 OD1 ASN A 26 9.402 2.278 2.697 1.00 0.00 O ATOM 92 ND2 ASN A 26 9.701 0.180 3.215 1.00 0.00 N ATOM 0 H ASN A 26 6.202 1.193 -0.193 1.00 0.00 H new ATOM 0 HA ASN A 26 6.395 0.490 2.673 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.104 -0.363 1.297 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.354 1.171 0.487 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.387 0.432 3.926 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.467 -0.800 3.057 1.00 0.00 H new ATOM 99 N TRP A 27 5.777 3.018 3.137 1.00 0.00 N ATOM 100 CA TRP A 27 5.658 4.443 3.526 1.00 0.00 C ATOM 101 C TRP A 27 6.703 4.846 4.551 1.00 0.00 C ATOM 102 O TRP A 27 6.469 4.771 5.731 1.00 0.00 O ATOM 103 CB TRP A 27 4.274 4.682 4.130 1.00 0.00 C ATOM 104 CG TRP A 27 3.866 6.060 3.805 1.00 0.00 C ATOM 105 CD1 TRP A 27 3.366 6.944 4.679 1.00 0.00 C ATOM 106 CD2 TRP A 27 3.922 6.720 2.523 1.00 0.00 C ATOM 107 NE1 TRP A 27 3.122 8.133 4.016 1.00 0.00 N ATOM 108 CE2 TRP A 27 3.452 8.040 2.676 1.00 0.00 C ATOM 109 CE3 TRP A 27 4.340 6.303 1.251 1.00 0.00 C ATOM 110 CZ2 TRP A 27 3.398 8.923 1.601 1.00 0.00 C ATOM 111 CZ3 TRP A 27 4.289 7.180 0.174 1.00 0.00 C ATOM 112 CH2 TRP A 27 3.820 8.493 0.342 1.00 0.00 C ATOM 0 H TRP A 27 5.073 2.400 3.541 1.00 0.00 H new ATOM 0 HA TRP A 27 5.810 5.043 2.629 1.00 0.00 H new ATOM 0 HB2 TRP A 27 3.555 3.967 3.729 1.00 0.00 H new ATOM 0 HB3 TRP A 27 4.300 4.537 5.210 1.00 0.00 H new ATOM 0 HD1 TRP A 27 3.184 6.759 5.727 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.747 8.972 4.459 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.703 5.296 1.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 3.033 9.930 1.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 4.613 6.849 -0.801 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.786 9.168 -0.500 1.00 0.00 H new ATOM 123 N TYR A 28 7.831 5.321 4.115 1.00 0.00 N ATOM 124 CA TYR A 28 8.874 5.764 5.083 1.00 0.00 C ATOM 125 C TYR A 28 8.917 4.843 6.315 1.00 0.00 C ATOM 126 O TYR A 28 9.320 5.255 7.385 1.00 0.00 O ATOM 127 CB TYR A 28 8.583 7.199 5.531 1.00 0.00 C ATOM 128 CG TYR A 28 7.864 7.956 4.432 1.00 0.00 C ATOM 129 CD1 TYR A 28 8.514 8.209 3.221 1.00 0.00 C ATOM 130 CD2 TYR A 28 6.553 8.411 4.627 1.00 0.00 C ATOM 131 CE1 TYR A 28 7.858 8.911 2.201 1.00 0.00 C ATOM 132 CE2 TYR A 28 5.897 9.114 3.607 1.00 0.00 C ATOM 133 CZ TYR A 28 6.549 9.362 2.395 1.00 0.00 C ATOM 134 OH TYR A 28 5.903 10.054 1.392 1.00 0.00 O ATOM 0 H TYR A 28 8.079 5.423 3.131 1.00 0.00 H new ATOM 0 HA TYR A 28 9.842 5.717 4.585 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.973 7.189 6.434 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.515 7.705 5.781 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.526 7.862 3.071 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.048 8.220 5.563 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.363 9.103 1.266 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.887 9.465 3.757 1.00 0.00 H new ATOM 0 HH TYR A 28 4.953 9.813 1.388 1.00 0.00 H new ATOM 144 N GLY A 29 8.527 3.601 6.179 1.00 0.00 N ATOM 145 CA GLY A 29 8.579 2.676 7.354 1.00 0.00 C ATOM 146 C GLY A 29 7.232 1.968 7.569 1.00 0.00 C ATOM 147 O GLY A 29 7.185 0.783 7.832 1.00 0.00 O ATOM 0 H GLY A 29 8.178 3.189 5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.362 1.933 7.200 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.844 3.238 8.250 1.00 0.00 H new ATOM 151 N THR A 30 6.141 2.677 7.473 1.00 0.00 N ATOM 152 CA THR A 30 4.809 2.041 7.687 1.00 0.00 C ATOM 153 C THR A 30 4.260 1.560 6.349 1.00 0.00 C ATOM 154 O THR A 30 4.405 2.217 5.341 1.00 0.00 O ATOM 155 CB THR A 30 3.846 3.062 8.298 1.00 0.00 C ATOM 156 OG1 THR A 30 4.541 3.855 9.251 1.00 0.00 O ATOM 157 CG2 THR A 30 2.691 2.331 8.984 1.00 0.00 C ATOM 0 H THR A 30 6.114 3.673 7.255 1.00 0.00 H new ATOM 0 HA THR A 30 4.914 1.194 8.365 1.00 0.00 H new ATOM 0 HB THR A 30 3.449 3.704 7.511 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.926 4.510 9.642 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.006 3.059 9.419 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.158 1.724 8.252 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.084 1.688 9.771 1.00 0.00 H new ATOM 165 N LEU A 31 3.642 0.414 6.325 1.00 0.00 N ATOM 166 CA LEU A 31 3.103 -0.111 5.045 1.00 0.00 C ATOM 167 C LEU A 31 1.654 0.323 4.853 1.00 0.00 C ATOM 168 O LEU A 31 0.923 0.550 5.797 1.00 0.00 O ATOM 169 CB LEU A 31 3.178 -1.637 5.073 1.00 0.00 C ATOM 170 CG LEU A 31 4.606 -2.078 5.400 1.00 0.00 C ATOM 171 CD1 LEU A 31 4.770 -3.561 5.067 1.00 0.00 C ATOM 172 CD2 LEU A 31 5.599 -1.259 4.571 1.00 0.00 C ATOM 0 H LEU A 31 3.487 -0.182 7.139 1.00 0.00 H new ATOM 0 HA LEU A 31 3.693 0.284 4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.486 -2.031 5.817 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.874 -2.043 4.108 1.00 0.00 H new ATOM 0 HG LEU A 31 4.800 -1.918 6.461 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.787 -3.876 5.300 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.065 -4.147 5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.575 -3.719 4.006 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.616 -1.574 4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.405 -1.418 3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.484 -0.201 4.807 1.00 0.00 H new ATOM 184 N TYR A 32 1.240 0.433 3.623 1.00 0.00 N ATOM 185 CA TYR A 32 -0.161 0.848 3.328 1.00 0.00 C ATOM 186 C TYR A 32 -0.592 0.233 1.995 1.00 0.00 C ATOM 187 O TYR A 32 0.216 0.078 1.103 1.00 0.00 O ATOM 188 CB TYR A 32 -0.227 2.374 3.208 1.00 0.00 C ATOM 189 CG TYR A 32 -0.300 2.999 4.579 1.00 0.00 C ATOM 190 CD1 TYR A 32 -1.528 3.085 5.245 1.00 0.00 C ATOM 191 CD2 TYR A 32 0.860 3.501 5.181 1.00 0.00 C ATOM 192 CE1 TYR A 32 -1.596 3.672 6.514 1.00 0.00 C ATOM 193 CE2 TYR A 32 0.792 4.086 6.451 1.00 0.00 C ATOM 194 CZ TYR A 32 -0.437 4.172 7.118 1.00 0.00 C ATOM 195 OH TYR A 32 -0.503 4.751 8.368 1.00 0.00 O ATOM 0 H TYR A 32 1.816 0.252 2.801 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.817 0.511 4.130 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.651 2.743 2.678 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.099 2.663 2.621 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.423 2.699 4.780 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.807 3.437 4.666 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.544 3.739 7.027 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.687 4.471 6.917 1.00 0.00 H new ATOM 0 HH TYR A 32 0.392 5.044 8.640 1.00 0.00 H new ATOM 205 N PRO A 33 -1.856 -0.075 1.884 1.00 0.00 N ATOM 206 CA PRO A 33 -2.416 -0.646 0.649 1.00 0.00 C ATOM 207 C PRO A 33 -2.537 0.471 -0.383 1.00 0.00 C ATOM 208 O PRO A 33 -2.887 1.583 -0.051 1.00 0.00 O ATOM 209 CB PRO A 33 -3.788 -1.170 1.080 1.00 0.00 C ATOM 210 CG PRO A 33 -4.164 -0.393 2.364 1.00 0.00 C ATOM 211 CD PRO A 33 -2.842 0.128 2.964 1.00 0.00 C ATOM 0 HA PRO A 33 -1.813 -1.434 0.199 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.529 -1.010 0.297 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.753 -2.243 1.271 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.838 0.433 2.134 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.682 -1.040 3.071 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.917 1.179 3.244 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.568 -0.422 3.864 1.00 0.00 H new ATOM 219 N LEU A 34 -2.224 0.217 -1.622 1.00 0.00 N ATOM 220 CA LEU A 34 -2.302 1.306 -2.614 1.00 0.00 C ATOM 221 C LEU A 34 -3.727 1.543 -3.099 1.00 0.00 C ATOM 222 O LEU A 34 -4.455 0.644 -3.473 1.00 0.00 O ATOM 223 CB LEU A 34 -1.365 0.976 -3.777 1.00 0.00 C ATOM 224 CG LEU A 34 -1.939 1.455 -5.106 1.00 0.00 C ATOM 225 CD1 LEU A 34 -1.986 2.993 -5.159 1.00 0.00 C ATOM 226 CD2 LEU A 34 -1.066 0.913 -6.244 1.00 0.00 C ATOM 0 H LEU A 34 -1.922 -0.689 -1.981 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.988 2.236 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.395 1.443 -3.608 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.198 -0.100 -3.818 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.959 1.086 -5.212 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.399 3.312 -6.116 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.615 3.366 -4.350 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.978 3.392 -5.048 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.466 1.249 -7.201 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.047 1.281 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.064 -0.177 -6.214 1.00 0.00 H new ATOM 238 N CYS A 35 -4.072 2.787 -3.139 1.00 0.00 N ATOM 239 CA CYS A 35 -5.392 3.223 -3.649 1.00 0.00 C ATOM 240 C CYS A 35 -5.207 3.594 -5.119 1.00 0.00 C ATOM 241 O CYS A 35 -4.809 4.695 -5.441 1.00 0.00 O ATOM 242 CB CYS A 35 -5.829 4.467 -2.896 1.00 0.00 C ATOM 243 SG CYS A 35 -7.451 4.190 -2.142 1.00 0.00 S ATOM 0 H CYS A 35 -3.472 3.551 -2.828 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.135 2.436 -3.524 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.097 4.713 -2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.875 5.318 -3.576 1.00 0.00 H new ATOM 248 N VAL A 36 -5.458 2.688 -6.005 1.00 0.00 N ATOM 249 CA VAL A 36 -5.256 2.998 -7.448 1.00 0.00 C ATOM 250 C VAL A 36 -6.379 3.911 -7.955 1.00 0.00 C ATOM 251 O VAL A 36 -6.143 4.799 -8.748 1.00 0.00 O ATOM 252 CB VAL A 36 -5.184 1.696 -8.247 1.00 0.00 C ATOM 253 CG1 VAL A 36 -5.469 1.971 -9.727 1.00 0.00 C ATOM 254 CG2 VAL A 36 -3.771 1.117 -8.099 1.00 0.00 C ATOM 0 H VAL A 36 -5.794 1.746 -5.802 1.00 0.00 H new ATOM 0 HA VAL A 36 -4.314 3.531 -7.581 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.926 0.991 -7.873 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.415 1.038 -10.287 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.465 2.401 -9.832 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.729 2.671 -10.116 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.698 0.187 -8.662 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.043 1.832 -8.483 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -3.567 0.921 -7.046 1.00 0.00 H new ATOM 264 N THR A 37 -7.584 3.740 -7.483 1.00 0.00 N ATOM 265 CA THR A 37 -8.670 4.660 -7.929 1.00 0.00 C ATOM 266 C THR A 37 -8.369 6.009 -7.315 1.00 0.00 C ATOM 267 O THR A 37 -8.550 7.042 -7.928 1.00 0.00 O ATOM 268 CB THR A 37 -10.033 4.150 -7.455 1.00 0.00 C ATOM 269 OG1 THR A 37 -10.022 2.729 -7.431 1.00 0.00 O ATOM 270 CG2 THR A 37 -11.123 4.637 -8.412 1.00 0.00 C ATOM 0 H THR A 37 -7.861 3.017 -6.819 1.00 0.00 H new ATOM 0 HA THR A 37 -8.709 4.722 -9.017 1.00 0.00 H new ATOM 0 HB THR A 37 -10.236 4.530 -6.454 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.893 2.400 -7.126 1.00 0.00 H new ATOM 0 HG21 THR A 37 -12.093 4.273 -8.074 1.00 0.00 H new ATOM 0 HG22 THR A 37 -11.130 5.727 -8.431 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.923 4.258 -9.414 1.00 0.00 H new ATOM 278 N THR A 38 -7.836 6.005 -6.129 1.00 0.00 N ATOM 279 CA THR A 38 -7.445 7.285 -5.516 1.00 0.00 C ATOM 280 C THR A 38 -5.948 7.462 -5.775 1.00 0.00 C ATOM 281 O THR A 38 -5.239 8.143 -5.064 1.00 0.00 O ATOM 282 CB THR A 38 -7.724 7.302 -4.021 1.00 0.00 C ATOM 283 OG1 THR A 38 -9.127 7.270 -3.794 1.00 0.00 O ATOM 284 CG2 THR A 38 -7.135 8.589 -3.470 1.00 0.00 C ATOM 0 H THR A 38 -7.658 5.173 -5.566 1.00 0.00 H new ATOM 0 HA THR A 38 -8.025 8.099 -5.951 1.00 0.00 H new ATOM 0 HB THR A 38 -7.281 6.435 -3.530 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.319 7.594 -2.889 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.314 8.641 -2.396 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.062 8.609 -3.660 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.606 9.443 -3.958 1.00 0.00 H new ATOM 292 N THR A 39 -5.485 6.865 -6.836 1.00 0.00 N ATOM 293 CA THR A 39 -4.056 6.994 -7.229 1.00 0.00 C ATOM 294 C THR A 39 -3.769 8.468 -7.464 1.00 0.00 C ATOM 295 O THR A 39 -2.638 8.904 -7.559 1.00 0.00 O ATOM 296 CB THR A 39 -3.807 6.215 -8.523 1.00 0.00 C ATOM 297 OG1 THR A 39 -2.449 6.366 -8.911 1.00 0.00 O ATOM 298 CG2 THR A 39 -4.718 6.753 -9.626 1.00 0.00 C ATOM 0 H THR A 39 -6.047 6.283 -7.458 1.00 0.00 H new ATOM 0 HA THR A 39 -3.409 6.596 -6.447 1.00 0.00 H new ATOM 0 HB THR A 39 -4.022 5.159 -8.360 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.406 6.781 -9.798 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.541 6.198 -10.547 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.760 6.636 -9.327 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.504 7.809 -9.792 1.00 0.00 H new ATOM 306 N ASN A 40 -4.815 9.227 -7.553 1.00 0.00 N ATOM 307 CA ASN A 40 -4.711 10.683 -7.774 1.00 0.00 C ATOM 308 C ASN A 40 -4.493 11.382 -6.425 1.00 0.00 C ATOM 309 O ASN A 40 -5.099 12.393 -6.129 1.00 0.00 O ATOM 310 CB ASN A 40 -6.036 11.125 -8.375 1.00 0.00 C ATOM 311 CG ASN A 40 -5.816 12.319 -9.306 1.00 0.00 C ATOM 312 OD1 ASN A 40 -5.281 13.331 -8.899 1.00 0.00 O ATOM 313 ND2 ASN A 40 -6.209 12.242 -10.548 1.00 0.00 N ATOM 0 H ASN A 40 -5.772 8.883 -7.479 1.00 0.00 H new ATOM 0 HA ASN A 40 -3.879 10.933 -8.433 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -6.487 10.301 -8.928 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.732 11.396 -7.581 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.067 13.032 -11.178 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -6.658 11.392 -10.889 1.00 0.00 H new ATOM 320 N GLY A 41 -3.639 10.834 -5.607 1.00 0.00 N ATOM 321 CA GLY A 41 -3.370 11.431 -4.264 1.00 0.00 C ATOM 322 C GLY A 41 -3.678 10.392 -3.180 1.00 0.00 C ATOM 323 O GLY A 41 -3.762 9.211 -3.447 1.00 0.00 O ATOM 0 H GLY A 41 -3.108 9.987 -5.812 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.329 11.748 -4.196 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -3.984 12.320 -4.118 1.00 0.00 H new ATOM 327 N TRP A 42 -3.851 10.816 -1.958 1.00 0.00 N ATOM 328 CA TRP A 42 -4.154 9.841 -0.869 1.00 0.00 C ATOM 329 C TRP A 42 -5.636 9.459 -0.917 1.00 0.00 C ATOM 330 O TRP A 42 -6.488 10.277 -1.203 1.00 0.00 O ATOM 331 CB TRP A 42 -3.856 10.475 0.490 1.00 0.00 C ATOM 332 CG TRP A 42 -2.447 10.194 0.906 1.00 0.00 C ATOM 333 CD1 TRP A 42 -1.350 10.857 0.473 1.00 0.00 C ATOM 334 CD2 TRP A 42 -1.970 9.192 1.846 1.00 0.00 C ATOM 335 NE1 TRP A 42 -0.240 10.340 1.099 1.00 0.00 N ATOM 336 CE2 TRP A 42 -0.567 9.308 1.955 1.00 0.00 C ATOM 337 CE3 TRP A 42 -2.615 8.208 2.607 1.00 0.00 C ATOM 338 CZ2 TRP A 42 0.169 8.475 2.798 1.00 0.00 C ATOM 339 CZ3 TRP A 42 -1.881 7.366 3.453 1.00 0.00 C ATOM 340 CH2 TRP A 42 -0.490 7.499 3.552 1.00 0.00 C ATOM 0 H TRP A 42 -3.796 11.792 -1.666 1.00 0.00 H new ATOM 0 HA TRP A 42 -3.536 8.954 -1.008 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -4.017 11.552 0.438 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -4.546 10.085 1.238 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.347 11.662 -0.247 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.710 10.678 0.949 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.687 8.098 2.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.241 8.583 2.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.391 6.610 4.032 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.071 6.850 4.208 1.00 0.00 H new ATOM 351 N GLY A 43 -5.951 8.224 -0.631 1.00 0.00 N ATOM 352 CA GLY A 43 -7.379 7.793 -0.654 1.00 0.00 C ATOM 353 C GLY A 43 -7.651 6.844 0.514 1.00 0.00 C ATOM 354 O GLY A 43 -6.842 6.696 1.410 1.00 0.00 O ATOM 0 H GLY A 43 -5.282 7.495 -0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.032 8.663 -0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -7.604 7.297 -1.598 1.00 0.00 H new ATOM 358 N TRP A 44 -8.786 6.200 0.510 1.00 0.00 N ATOM 359 CA TRP A 44 -9.120 5.257 1.614 1.00 0.00 C ATOM 360 C TRP A 44 -9.847 4.041 1.036 1.00 0.00 C ATOM 361 O TRP A 44 -10.767 4.172 0.253 1.00 0.00 O ATOM 362 CB TRP A 44 -10.030 5.957 2.623 1.00 0.00 C ATOM 363 CG TRP A 44 -10.238 5.076 3.804 1.00 0.00 C ATOM 364 CD1 TRP A 44 -11.195 4.137 3.907 1.00 0.00 C ATOM 365 CD2 TRP A 44 -9.494 5.036 5.047 1.00 0.00 C ATOM 366 NE1 TRP A 44 -11.086 3.523 5.134 1.00 0.00 N ATOM 367 CE2 TRP A 44 -10.058 4.040 5.869 1.00 0.00 C ATOM 368 CE3 TRP A 44 -8.400 5.757 5.537 1.00 0.00 C ATOM 369 CZ2 TRP A 44 -9.564 3.762 7.128 1.00 0.00 C ATOM 370 CZ3 TRP A 44 -7.887 5.484 6.818 1.00 0.00 C ATOM 371 CH2 TRP A 44 -8.471 4.484 7.615 1.00 0.00 C ATOM 0 H TRP A 44 -9.499 6.287 -0.214 1.00 0.00 H new ATOM 0 HA TRP A 44 -8.204 4.936 2.110 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -9.585 6.901 2.935 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -10.988 6.194 2.160 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -11.929 3.903 3.150 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -11.698 2.773 5.455 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -7.947 6.526 4.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -10.019 2.992 7.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -7.042 6.044 7.190 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -8.077 4.275 8.599 1.00 0.00 H new ATOM 382 N GLU A 45 -9.444 2.857 1.411 1.00 0.00 N ATOM 383 CA GLU A 45 -10.118 1.639 0.877 1.00 0.00 C ATOM 384 C GLU A 45 -9.701 0.420 1.703 1.00 0.00 C ATOM 385 O GLU A 45 -8.769 0.477 2.481 1.00 0.00 O ATOM 386 CB GLU A 45 -9.711 1.430 -0.582 1.00 0.00 C ATOM 387 CG GLU A 45 -8.248 0.985 -0.645 1.00 0.00 C ATOM 388 CD GLU A 45 -8.183 -0.516 -0.935 1.00 0.00 C ATOM 389 OE1 GLU A 45 -9.196 -1.176 -0.770 1.00 0.00 O ATOM 390 OE2 GLU A 45 -7.121 -0.979 -1.319 1.00 0.00 O ATOM 0 H GLU A 45 -8.679 2.681 2.062 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.199 1.766 0.938 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.351 0.679 -1.045 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.846 2.354 -1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.721 1.539 -1.422 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.749 1.206 0.298 1.00 0.00 H new ATOM 397 N ASP A 46 -10.382 -0.681 1.541 1.00 0.00 N ATOM 398 CA ASP A 46 -10.017 -1.898 2.320 1.00 0.00 C ATOM 399 C ASP A 46 -10.296 -1.650 3.801 1.00 0.00 C ATOM 400 O ASP A 46 -9.640 -2.191 4.668 1.00 0.00 O ATOM 401 CB ASP A 46 -8.533 -2.188 2.134 1.00 0.00 C ATOM 402 CG ASP A 46 -8.320 -3.692 1.951 1.00 0.00 C ATOM 403 OD1 ASP A 46 -8.708 -4.203 0.913 1.00 0.00 O ATOM 404 OD2 ASP A 46 -7.774 -4.306 2.851 1.00 0.00 O ATOM 0 H ASP A 46 -11.172 -0.791 0.906 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.605 -2.747 1.970 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -8.153 -1.649 1.266 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -7.972 -1.834 2.999 1.00 0.00 H new ATOM 409 N GLN A 47 -11.264 -0.833 4.092 1.00 0.00 N ATOM 410 CA GLN A 47 -11.591 -0.539 5.511 1.00 0.00 C ATOM 411 C GLN A 47 -10.380 0.108 6.183 1.00 0.00 C ATOM 412 O GLN A 47 -10.280 0.165 7.393 1.00 0.00 O ATOM 413 CB GLN A 47 -11.943 -1.845 6.216 1.00 0.00 C ATOM 414 CG GLN A 47 -12.913 -1.565 7.365 1.00 0.00 C ATOM 415 CD GLN A 47 -14.304 -1.274 6.799 1.00 0.00 C ATOM 416 OE1 GLN A 47 -14.721 -1.885 5.834 1.00 0.00 O ATOM 417 NE2 GLN A 47 -15.047 -0.361 7.362 1.00 0.00 N ATOM 0 H GLN A 47 -11.846 -0.354 3.405 1.00 0.00 H new ATOM 0 HA GLN A 47 -12.438 0.145 5.569 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -12.393 -2.541 5.509 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -11.039 -2.319 6.598 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -12.954 -2.422 8.037 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -12.563 -0.716 7.952 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -14.698 0.152 8.172 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -15.976 -0.161 6.993 1.00 0.00 H new ATOM 426 N ARG A 48 -9.459 0.600 5.401 1.00 0.00 N ATOM 427 CA ARG A 48 -8.251 1.251 5.978 1.00 0.00 C ATOM 428 C ARG A 48 -7.803 2.384 5.051 1.00 0.00 C ATOM 429 O ARG A 48 -8.505 2.761 4.136 1.00 0.00 O ATOM 430 CB ARG A 48 -7.128 0.218 6.107 1.00 0.00 C ATOM 431 CG ARG A 48 -7.364 -0.639 7.353 1.00 0.00 C ATOM 432 CD ARG A 48 -6.019 -1.023 7.971 1.00 0.00 C ATOM 433 NE ARG A 48 -6.249 -1.888 9.163 1.00 0.00 N ATOM 434 CZ ARG A 48 -5.554 -1.698 10.251 1.00 0.00 C ATOM 435 NH1 ARG A 48 -5.316 -0.485 10.670 1.00 0.00 N ATOM 436 NH2 ARG A 48 -5.096 -2.720 10.920 1.00 0.00 N ATOM 0 H ARG A 48 -9.492 0.579 4.382 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.484 1.654 6.964 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -7.096 -0.413 5.219 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.163 0.721 6.176 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -7.965 -0.089 8.077 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -7.924 -1.536 7.089 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.407 -1.550 7.239 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.470 -0.127 8.259 1.00 0.00 H new ATOM 0 HE ARG A 48 -6.950 -2.628 9.128 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.673 0.315 10.147 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -4.773 -0.337 11.520 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.281 -3.668 10.593 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -4.553 -2.571 11.770 1.00 0.00 H new ATOM 450 N SER A 49 -6.640 2.931 5.277 1.00 0.00 N ATOM 451 CA SER A 49 -6.159 4.037 4.402 1.00 0.00 C ATOM 452 C SER A 49 -5.341 3.459 3.246 1.00 0.00 C ATOM 453 O SER A 49 -4.683 2.446 3.382 1.00 0.00 O ATOM 454 CB SER A 49 -5.282 4.990 5.216 1.00 0.00 C ATOM 455 OG SER A 49 -4.636 4.263 6.253 1.00 0.00 O ATOM 0 H SER A 49 -6.004 2.661 6.027 1.00 0.00 H new ATOM 0 HA SER A 49 -7.017 4.580 4.005 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.541 5.462 4.571 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.890 5.789 5.640 1.00 0.00 H new ATOM 0 HG SER A 49 -3.717 4.054 5.983 1.00 0.00 H new ATOM 461 N CYS A 50 -5.373 4.098 2.109 1.00 0.00 N ATOM 462 CA CYS A 50 -4.594 3.591 0.944 1.00 0.00 C ATOM 463 C CYS A 50 -3.807 4.747 0.324 1.00 0.00 C ATOM 464 O CYS A 50 -4.261 5.873 0.304 1.00 0.00 O ATOM 465 CB CYS A 50 -5.551 3.007 -0.100 1.00 0.00 C ATOM 466 SG CYS A 50 -7.059 4.006 -0.168 1.00 0.00 S ATOM 0 H CYS A 50 -5.906 4.951 1.936 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.906 2.814 1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.071 2.988 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.797 1.976 0.154 1.00 0.00 H new ATOM 471 N ILE A 51 -2.632 4.486 -0.177 1.00 0.00 N ATOM 472 CA ILE A 51 -1.829 5.580 -0.787 1.00 0.00 C ATOM 473 C ILE A 51 -1.873 5.459 -2.310 1.00 0.00 C ATOM 474 O ILE A 51 -1.662 4.404 -2.869 1.00 0.00 O ATOM 475 CB ILE A 51 -0.387 5.494 -0.280 1.00 0.00 C ATOM 476 CG1 ILE A 51 -0.291 6.222 1.049 1.00 0.00 C ATOM 477 CG2 ILE A 51 0.561 6.172 -1.263 1.00 0.00 C ATOM 478 CD1 ILE A 51 1.068 5.930 1.689 1.00 0.00 C ATOM 0 H ILE A 51 -2.195 3.565 -0.190 1.00 0.00 H new ATOM 0 HA ILE A 51 -2.244 6.547 -0.503 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.112 4.445 -0.172 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.412 7.295 0.899 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.094 5.900 1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.583 6.103 -0.890 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.495 5.678 -2.232 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.284 7.221 -1.371 1.00 0.00 H new ATOM 0 HD11 ILE A 51 1.140 6.451 2.644 1.00 0.00 H new ATOM 0 HD12 ILE A 51 1.170 4.857 1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.863 6.273 1.027 1.00 0.00 H new ATOM 490 N ALA A 52 -2.157 6.541 -2.974 1.00 0.00 N ATOM 491 CA ALA A 52 -2.246 6.516 -4.461 1.00 0.00 C ATOM 492 C ALA A 52 -1.121 5.681 -5.070 1.00 0.00 C ATOM 493 O ALA A 52 -0.192 5.300 -4.409 1.00 0.00 O ATOM 494 CB ALA A 52 -2.176 7.935 -4.999 1.00 0.00 C ATOM 0 H ALA A 52 -2.333 7.451 -2.548 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.196 6.060 -4.738 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.241 7.915 -6.087 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.004 8.518 -4.596 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.232 8.391 -4.700 1.00 0.00 H new ATOM 500 N ARG A 53 -1.222 5.377 -6.337 1.00 0.00 N ATOM 501 CA ARG A 53 -0.193 4.530 -7.001 1.00 0.00 C ATOM 502 C ARG A 53 1.199 5.135 -6.901 1.00 0.00 C ATOM 503 O ARG A 53 2.011 4.685 -6.139 1.00 0.00 O ATOM 504 CB ARG A 53 -0.542 4.375 -8.484 1.00 0.00 C ATOM 505 CG ARG A 53 -1.874 3.644 -8.645 1.00 0.00 C ATOM 506 CD ARG A 53 -2.385 3.829 -10.075 1.00 0.00 C ATOM 507 NE ARG A 53 -2.028 2.634 -10.888 1.00 0.00 N ATOM 508 CZ ARG A 53 -1.062 2.703 -11.762 1.00 0.00 C ATOM 509 NH1 ARG A 53 -1.338 2.806 -13.033 1.00 0.00 N ATOM 510 NH2 ARG A 53 0.181 2.672 -11.365 1.00 0.00 N ATOM 0 H ARG A 53 -1.982 5.683 -6.945 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.189 3.566 -6.492 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.599 5.356 -8.955 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.247 3.822 -8.994 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -1.748 2.584 -8.426 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.603 4.032 -7.933 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.466 3.970 -10.071 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.949 4.725 -10.515 1.00 0.00 H new ATOM 0 HE ARG A 53 -2.539 1.760 -10.762 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.309 2.833 -13.343 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -0.583 2.860 -13.716 1.00 0.00 H new ATOM 0 HH21 ARG A 53 0.397 2.594 -10.371 1.00 0.00 H new ATOM 0 HH22 ARG A 53 0.936 2.726 -12.049 1.00 0.00 H new ATOM 524 N SER A 54 1.516 6.106 -7.696 1.00 0.00 N ATOM 525 CA SER A 54 2.886 6.647 -7.637 1.00 0.00 C ATOM 526 C SER A 54 3.184 7.166 -6.230 1.00 0.00 C ATOM 527 O SER A 54 4.256 6.962 -5.700 1.00 0.00 O ATOM 528 CB SER A 54 3.054 7.770 -8.660 1.00 0.00 C ATOM 529 OG SER A 54 2.959 7.228 -9.971 1.00 0.00 O ATOM 0 H SER A 54 0.894 6.543 -8.376 1.00 0.00 H new ATOM 0 HA SER A 54 3.590 5.850 -7.875 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.287 8.530 -8.512 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.019 8.259 -8.525 1.00 0.00 H new ATOM 0 HG SER A 54 3.065 7.946 -10.630 1.00 0.00 H new ATOM 535 N THR A 55 2.254 7.821 -5.596 1.00 0.00 N ATOM 536 CA THR A 55 2.543 8.295 -4.219 1.00 0.00 C ATOM 537 C THR A 55 2.879 7.070 -3.379 1.00 0.00 C ATOM 538 O THR A 55 3.567 7.143 -2.393 1.00 0.00 O ATOM 539 CB THR A 55 1.324 8.997 -3.629 1.00 0.00 C ATOM 540 OG1 THR A 55 1.057 10.182 -4.367 1.00 0.00 O ATOM 541 CG2 THR A 55 1.599 9.351 -2.165 1.00 0.00 C ATOM 0 H THR A 55 1.328 8.044 -5.961 1.00 0.00 H new ATOM 0 HA THR A 55 3.370 9.005 -4.231 1.00 0.00 H new ATOM 0 HB THR A 55 0.459 8.336 -3.684 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.273 10.633 -3.990 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.729 9.853 -1.742 1.00 0.00 H new ATOM 0 HG22 THR A 55 1.801 8.440 -1.602 1.00 0.00 H new ATOM 0 HG23 THR A 55 2.463 10.013 -2.107 1.00 0.00 H new ATOM 549 N CYS A 56 2.367 5.944 -3.780 1.00 0.00 N ATOM 550 CA CYS A 56 2.599 4.671 -3.037 1.00 0.00 C ATOM 551 C CYS A 56 3.900 4.001 -3.455 1.00 0.00 C ATOM 552 O CYS A 56 4.855 3.906 -2.716 1.00 0.00 O ATOM 553 CB CYS A 56 1.466 3.682 -3.406 1.00 0.00 C ATOM 554 SG CYS A 56 1.775 2.077 -2.665 1.00 0.00 S ATOM 0 H CYS A 56 1.783 5.847 -4.611 1.00 0.00 H new ATOM 0 HA CYS A 56 2.633 4.908 -1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.508 4.071 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.399 3.583 -4.489 1.00 0.00 H new ATOM 559 N ALA A 57 3.859 3.439 -4.609 1.00 0.00 N ATOM 560 CA ALA A 57 4.961 2.641 -5.139 1.00 0.00 C ATOM 561 C ALA A 57 6.021 3.481 -5.866 1.00 0.00 C ATOM 562 O ALA A 57 7.111 3.012 -6.125 1.00 0.00 O ATOM 563 CB ALA A 57 4.266 1.675 -6.087 1.00 0.00 C ATOM 0 H ALA A 57 3.059 3.507 -5.238 1.00 0.00 H new ATOM 0 HA ALA A 57 5.523 2.146 -4.347 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.006 1.020 -6.547 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.546 1.075 -5.531 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.747 2.237 -6.863 1.00 0.00 H new ATOM 569 N ALA A 58 5.727 4.700 -6.205 1.00 0.00 N ATOM 570 CA ALA A 58 6.747 5.527 -6.917 1.00 0.00 C ATOM 571 C ALA A 58 7.610 6.305 -5.914 1.00 0.00 C ATOM 572 O ALA A 58 8.075 7.391 -6.202 1.00 0.00 O ATOM 573 CB ALA A 58 6.051 6.514 -7.855 1.00 0.00 C ATOM 0 H ALA A 58 4.835 5.161 -6.025 1.00 0.00 H new ATOM 0 HA ALA A 58 7.389 4.860 -7.493 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.800 7.115 -8.372 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.458 5.965 -8.587 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.398 7.167 -7.276 1.00 0.00 H new ATOM 579 N GLN A 59 7.841 5.766 -4.746 1.00 0.00 N ATOM 580 CA GLN A 59 8.688 6.496 -3.750 1.00 0.00 C ATOM 581 C GLN A 59 10.156 6.095 -3.923 1.00 0.00 C ATOM 582 O GLN A 59 10.452 5.048 -4.463 1.00 0.00 O ATOM 583 CB GLN A 59 8.272 6.144 -2.321 1.00 0.00 C ATOM 584 CG GLN A 59 6.764 5.932 -2.230 1.00 0.00 C ATOM 585 CD GLN A 59 6.431 5.412 -0.831 1.00 0.00 C ATOM 586 OE1 GLN A 59 6.789 6.115 0.208 1.00 0.00 O flip ATOM 587 NE2 GLN A 59 5.848 4.358 -0.679 1.00 0.00 N flip ATOM 0 H GLN A 59 7.485 4.861 -4.438 1.00 0.00 H new ATOM 0 HA GLN A 59 8.556 7.564 -3.920 1.00 0.00 H new ATOM 0 HB2 GLN A 59 8.790 5.241 -1.999 1.00 0.00 H new ATOM 0 HB3 GLN A 59 8.573 6.943 -1.643 1.00 0.00 H new ATOM 0 HG2 GLN A 59 6.238 6.867 -2.422 1.00 0.00 H new ATOM 0 HG3 GLN A 59 6.435 5.220 -2.987 1.00 0.00 H new ATOM 0 HE21 GLN A 59 5.568 3.808 -1.491 1.00 0.00 H new ATOM 0 HE22 GLN A 59 5.638 4.022 0.261 1.00 0.00 H new ATOM 596 N PRO A 60 11.030 6.937 -3.430 1.00 0.00 N ATOM 597 CA PRO A 60 12.482 6.695 -3.481 1.00 0.00 C ATOM 598 C PRO A 60 12.885 5.757 -2.336 1.00 0.00 C ATOM 599 O PRO A 60 12.399 5.877 -1.229 1.00 0.00 O ATOM 600 CB PRO A 60 13.082 8.088 -3.277 1.00 0.00 C ATOM 601 CG PRO A 60 11.999 8.931 -2.559 1.00 0.00 C ATOM 602 CD PRO A 60 10.654 8.213 -2.786 1.00 0.00 C ATOM 0 HA PRO A 60 12.817 6.226 -4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 60 13.992 8.035 -2.679 1.00 0.00 H new ATOM 0 HB3 PRO A 60 13.354 8.537 -4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 60 12.217 9.015 -1.494 1.00 0.00 H new ATOM 0 HG3 PRO A 60 11.969 9.944 -2.960 1.00 0.00 H new ATOM 0 HD2 PRO A 60 10.128 8.045 -1.846 1.00 0.00 H new ATOM 0 HD3 PRO A 60 9.991 8.800 -3.422 1.00 0.00 H new ATOM 610 N ALA A 61 13.761 4.825 -2.589 1.00 0.00 N ATOM 611 CA ALA A 61 14.179 3.885 -1.507 1.00 0.00 C ATOM 612 C ALA A 61 14.613 4.681 -0.271 1.00 0.00 C ATOM 613 O ALA A 61 15.100 5.787 -0.389 1.00 0.00 O ATOM 614 CB ALA A 61 15.345 3.026 -1.997 1.00 0.00 C ATOM 0 H ALA A 61 14.205 4.672 -3.494 1.00 0.00 H new ATOM 0 HA ALA A 61 13.339 3.241 -1.245 1.00 0.00 H new ATOM 0 HB1 ALA A 61 15.649 2.340 -1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 61 15.034 2.456 -2.872 1.00 0.00 H new ATOM 0 HB3 ALA A 61 16.184 3.669 -2.262 1.00 0.00 H new ATOM 620 N PRO A 62 14.418 4.088 0.882 1.00 0.00 N ATOM 621 CA PRO A 62 13.824 2.742 1.011 1.00 0.00 C ATOM 622 C PRO A 62 12.309 2.802 0.800 1.00 0.00 C ATOM 623 O PRO A 62 11.625 1.798 0.830 1.00 0.00 O ATOM 624 CB PRO A 62 14.165 2.336 2.447 1.00 0.00 C ATOM 625 CG PRO A 62 14.424 3.649 3.222 1.00 0.00 C ATOM 626 CD PRO A 62 14.769 4.721 2.169 1.00 0.00 C ATOM 0 HA PRO A 62 14.201 2.033 0.274 1.00 0.00 H new ATOM 0 HB2 PRO A 62 13.346 1.775 2.897 1.00 0.00 H new ATOM 0 HB3 PRO A 62 15.044 1.692 2.470 1.00 0.00 H new ATOM 0 HG2 PRO A 62 13.545 3.939 3.797 1.00 0.00 H new ATOM 0 HG3 PRO A 62 15.242 3.525 3.931 1.00 0.00 H new ATOM 0 HD2 PRO A 62 14.200 5.637 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 62 15.824 4.991 2.206 1.00 0.00 H new ATOM 634 N PHE A 63 11.784 3.974 0.573 1.00 0.00 N ATOM 635 CA PHE A 63 10.318 4.108 0.345 1.00 0.00 C ATOM 636 C PHE A 63 9.958 3.403 -0.951 1.00 0.00 C ATOM 637 O PHE A 63 10.822 3.066 -1.735 1.00 0.00 O ATOM 638 CB PHE A 63 9.966 5.586 0.207 1.00 0.00 C ATOM 639 CG PHE A 63 10.779 6.378 1.188 1.00 0.00 C ATOM 640 CD1 PHE A 63 10.771 6.016 2.532 1.00 0.00 C ATOM 641 CD2 PHE A 63 11.538 7.473 0.758 1.00 0.00 C ATOM 642 CE1 PHE A 63 11.517 6.747 3.456 1.00 0.00 C ATOM 643 CE2 PHE A 63 12.290 8.207 1.683 1.00 0.00 C ATOM 644 CZ PHE A 63 12.278 7.845 3.035 1.00 0.00 C ATOM 0 H PHE A 63 12.309 4.848 0.535 1.00 0.00 H new ATOM 0 HA PHE A 63 9.772 3.670 1.181 1.00 0.00 H new ATOM 0 HB2 PHE A 63 10.166 5.927 -0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 63 8.902 5.738 0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 63 10.187 5.169 2.859 1.00 0.00 H new ATOM 0 HD2 PHE A 63 11.543 7.751 -0.286 1.00 0.00 H new ATOM 0 HE1 PHE A 63 11.508 6.466 4.499 1.00 0.00 H new ATOM 0 HE2 PHE A 63 12.878 9.051 1.354 1.00 0.00 H new ATOM 0 HZ PHE A 63 12.854 8.411 3.752 1.00 0.00 H new ATOM 654 N GLY A 64 8.699 3.190 -1.217 1.00 0.00 N ATOM 655 CA GLY A 64 8.371 2.524 -2.508 1.00 0.00 C ATOM 656 C GLY A 64 7.205 1.552 -2.371 1.00 0.00 C ATOM 657 O GLY A 64 6.075 1.947 -2.163 1.00 0.00 O ATOM 0 H GLY A 64 7.909 3.437 -0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 64 8.126 3.280 -3.254 1.00 0.00 H new ATOM 0 HA3 GLY A 64 9.248 1.989 -2.873 1.00 0.00 H new