USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 256 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 3 TYR OH : rot 180:sc= -0.867 USER MOD Single : A 4 THR OG1 : rot -66:sc= -0.305 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0844 USER MOD Single : A 11 GLN : amide:sc= -1.58 K(o=-1.6,f=-3!) USER MOD Single : A 12 ASN : amide:sc= 0.748 K(o=0.75,f=-2.1!) USER MOD Single : A 19 SER OG : rot 59:sc= 0.865! USER MOD Single : A 20 ASN :FLIP amide:sc= -0.197 F(o=-1.3,f=-0.2) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0873 F(o=-1.8!,f=-0.087) USER MOD Single : A 26 ASN : amide:sc= -6.67! C(o=-6.7!,f=-7.6!) USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= -12.8! (180deg=-15.4!) USER MOD Single : A 37 ASN :FLIP amide:sc= -4.94! C(o=-5.9!,f=-4.9!) USER MOD Single : A 38 GLN :FLIP amide:sc= 1.18 F(o=-0.05,f=1.2) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.489 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.955 4.724 -3.613 1.00 0.00 N ATOM 20 CA VAL A 2 -11.634 5.320 -3.270 1.00 0.00 C ATOM 21 C VAL A 2 -11.161 4.778 -1.922 1.00 0.00 C ATOM 22 O VAL A 2 -11.859 4.011 -1.286 1.00 0.00 O ATOM 23 CB VAL A 2 -11.786 6.851 -3.182 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.397 7.525 -3.165 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.578 7.350 -4.394 1.00 0.00 C ATOM 0 HA VAL A 2 -10.903 5.062 -4.036 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.314 7.105 -2.263 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.518 8.606 -3.103 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.832 7.173 -2.302 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.859 7.272 -4.079 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.688 8.433 -4.336 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.047 7.088 -5.309 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.564 6.885 -4.401 1.00 0.00 H new ATOM 35 N TYR A 3 -9.988 5.180 -1.509 1.00 0.00 N ATOM 36 CA TYR A 3 -9.469 4.683 -0.204 1.00 0.00 C ATOM 37 C TYR A 3 -8.698 5.769 0.532 1.00 0.00 C ATOM 38 O TYR A 3 -8.675 6.912 0.121 1.00 0.00 O ATOM 39 CB TYR A 3 -8.536 3.502 -0.463 1.00 0.00 C ATOM 40 CG TYR A 3 -9.382 2.271 -0.803 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.931 1.500 0.202 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.638 1.937 -2.118 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.728 0.414 -0.105 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.434 0.852 -2.423 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.987 0.083 -1.419 1.00 0.00 C ATOM 46 OH TYR A 3 -11.796 -0.992 -1.725 1.00 0.00 O ATOM 0 H TYR A 3 -9.375 5.822 -2.012 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.315 4.382 0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.856 3.731 -1.283 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.921 3.307 0.416 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.736 1.747 1.235 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.212 2.530 -2.914 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.152 -0.181 0.690 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.626 0.602 -3.456 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.870 -1.079 -2.698 1.00 0.00 H new ATOM 56 N THR A 4 -8.079 5.374 1.612 1.00 0.00 N ATOM 57 CA THR A 4 -7.278 6.334 2.410 1.00 0.00 C ATOM 58 C THR A 4 -5.831 5.925 2.340 1.00 0.00 C ATOM 59 O THR A 4 -5.465 5.109 1.527 1.00 0.00 O ATOM 60 CB THR A 4 -7.739 6.292 3.866 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.778 5.489 4.537 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.045 5.531 4.004 1.00 0.00 C ATOM 0 H THR A 4 -8.097 4.421 1.974 1.00 0.00 H new ATOM 0 HA THR A 4 -7.405 7.343 2.017 1.00 0.00 H new ATOM 0 HB THR A 4 -7.854 7.307 4.247 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.830 4.569 4.203 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.349 5.517 5.051 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.816 6.020 3.409 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.909 4.508 3.652 1.00 0.00 H new ATOM 70 N ASP A 5 -5.039 6.470 3.196 1.00 0.00 N ATOM 71 CA ASP A 5 -3.608 6.110 3.156 1.00 0.00 C ATOM 72 C ASP A 5 -3.317 4.950 4.083 1.00 0.00 C ATOM 73 O ASP A 5 -4.020 4.714 5.046 1.00 0.00 O ATOM 74 CB ASP A 5 -2.766 7.296 3.588 1.00 0.00 C ATOM 75 CG ASP A 5 -3.388 8.592 3.070 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.402 8.967 3.631 1.00 0.00 O ATOM 77 OD2 ASP A 5 -2.811 9.135 2.141 1.00 0.00 O ATOM 0 H ASP A 5 -5.311 7.141 3.914 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.362 5.824 2.133 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.695 7.326 4.675 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.751 7.191 3.205 1.00 0.00 H new ATOM 82 N CYS A 6 -2.281 4.257 3.764 1.00 0.00 N ATOM 83 CA CYS A 6 -1.862 3.132 4.591 1.00 0.00 C ATOM 84 C CYS A 6 -1.227 3.631 5.874 1.00 0.00 C ATOM 85 O CYS A 6 -0.983 4.811 6.034 1.00 0.00 O ATOM 86 CB CYS A 6 -0.793 2.384 3.810 1.00 0.00 C ATOM 87 SG CYS A 6 -0.541 2.842 2.080 1.00 0.00 S ATOM 0 H CYS A 6 -1.698 4.431 2.946 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.721 2.505 4.832 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.155 2.512 4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.035 1.322 3.844 1.00 0.00 H new ATOM 92 N THR A 7 -0.978 2.723 6.762 1.00 0.00 N ATOM 93 CA THR A 7 -0.298 3.109 8.032 1.00 0.00 C ATOM 94 C THR A 7 0.693 2.036 8.426 1.00 0.00 C ATOM 95 O THR A 7 1.203 2.014 9.526 1.00 0.00 O ATOM 96 CB THR A 7 -1.336 3.300 9.141 1.00 0.00 C ATOM 97 OG1 THR A 7 -1.523 2.007 9.700 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.700 3.687 8.563 1.00 0.00 C ATOM 0 H THR A 7 -1.211 1.734 6.672 1.00 0.00 H new ATOM 0 HA THR A 7 0.235 4.048 7.884 1.00 0.00 H new ATOM 0 HB THR A 7 -0.998 4.068 9.837 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.181 2.056 10.425 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.416 3.816 9.375 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.608 4.621 8.009 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.048 2.900 7.894 1.00 0.00 H new ATOM 106 N GLU A 8 0.944 1.185 7.493 1.00 0.00 N ATOM 107 CA GLU A 8 1.902 0.069 7.710 1.00 0.00 C ATOM 108 C GLU A 8 2.350 -0.506 6.376 1.00 0.00 C ATOM 109 O GLU A 8 1.855 -0.128 5.332 1.00 0.00 O ATOM 110 CB GLU A 8 1.212 -1.030 8.526 1.00 0.00 C ATOM 111 CG GLU A 8 1.767 -1.044 9.950 1.00 0.00 C ATOM 112 CD GLU A 8 3.120 -1.761 9.965 1.00 0.00 C ATOM 113 OE1 GLU A 8 3.952 -1.364 9.167 1.00 0.00 O ATOM 114 OE2 GLU A 8 3.243 -2.665 10.774 1.00 0.00 O ATOM 0 H GLU A 8 0.521 1.209 6.565 1.00 0.00 H new ATOM 0 HA GLU A 8 2.774 0.445 8.245 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.136 -0.858 8.547 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.371 -2.000 8.054 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.880 -0.024 10.317 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.069 -1.548 10.619 1.00 0.00 H new ATOM 121 N SER A 9 3.279 -1.412 6.437 1.00 0.00 N ATOM 122 CA SER A 9 3.779 -2.026 5.205 1.00 0.00 C ATOM 123 C SER A 9 2.886 -3.197 4.815 1.00 0.00 C ATOM 124 O SER A 9 2.069 -3.648 5.594 1.00 0.00 O ATOM 125 CB SER A 9 5.185 -2.537 5.487 1.00 0.00 C ATOM 126 OG SER A 9 5.581 -1.836 6.655 1.00 0.00 O ATOM 0 H SER A 9 3.710 -1.749 7.298 1.00 0.00 H new ATOM 0 HA SER A 9 3.783 -1.302 4.390 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.192 -3.615 5.648 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.857 -2.334 4.653 1.00 0.00 H new ATOM 0 HG SER A 9 6.487 -2.111 6.910 1.00 0.00 H new ATOM 132 N GLY A 10 3.059 -3.661 3.625 1.00 0.00 N ATOM 133 CA GLY A 10 2.239 -4.836 3.170 1.00 0.00 C ATOM 134 C GLY A 10 0.759 -4.459 2.932 1.00 0.00 C ATOM 135 O GLY A 10 -0.084 -5.328 2.828 1.00 0.00 O ATOM 0 H GLY A 10 3.721 -3.294 2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.662 -5.237 2.249 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.295 -5.627 3.918 1.00 0.00 H new ATOM 139 N GLN A 11 0.469 -3.185 2.857 1.00 0.00 N ATOM 140 CA GLN A 11 -0.957 -2.774 2.607 1.00 0.00 C ATOM 141 C GLN A 11 -1.269 -2.787 1.097 1.00 0.00 C ATOM 142 O GLN A 11 -0.441 -3.192 0.304 1.00 0.00 O ATOM 143 CB GLN A 11 -1.167 -1.366 3.169 1.00 0.00 C ATOM 144 CG GLN A 11 -2.152 -1.432 4.343 1.00 0.00 C ATOM 145 CD GLN A 11 -1.538 -2.246 5.490 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.441 -3.455 5.429 1.00 0.00 O ATOM 147 NE2 GLN A 11 -1.121 -1.620 6.556 1.00 0.00 N ATOM 0 H GLN A 11 1.138 -2.421 2.955 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.628 -3.478 3.099 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.216 -0.948 3.500 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.552 -0.705 2.392 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.391 -0.425 4.686 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.087 -1.889 4.020 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.199 -0.605 6.615 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.717 -2.146 7.331 1.00 0.00 H new ATOM 156 N ASN A 12 -2.461 -2.347 0.717 1.00 0.00 N ATOM 157 CA ASN A 12 -2.807 -2.391 -0.747 1.00 0.00 C ATOM 158 C ASN A 12 -3.833 -1.346 -1.160 1.00 0.00 C ATOM 159 O ASN A 12 -3.516 -0.427 -1.885 1.00 0.00 O ATOM 160 CB ASN A 12 -3.351 -3.785 -1.079 1.00 0.00 C ATOM 161 CG ASN A 12 -2.218 -4.657 -1.623 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.467 -4.249 -2.485 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.062 -5.861 -1.145 1.00 0.00 N ATOM 0 H ASN A 12 -3.181 -1.974 1.335 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.894 -2.170 -1.300 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.780 -4.242 -0.187 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.152 -3.709 -1.815 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.311 -6.456 -1.496 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.691 -6.208 -0.421 1.00 0.00 H new ATOM 170 N LEU A 13 -5.036 -1.509 -0.731 1.00 0.00 N ATOM 171 CA LEU A 13 -6.073 -0.530 -1.137 1.00 0.00 C ATOM 172 C LEU A 13 -5.892 0.755 -0.364 1.00 0.00 C ATOM 173 O LEU A 13 -6.833 1.303 0.161 1.00 0.00 O ATOM 174 CB LEU A 13 -7.471 -1.091 -0.853 1.00 0.00 C ATOM 175 CG LEU A 13 -7.799 -2.197 -1.872 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.148 -2.849 -1.505 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.902 -1.604 -3.297 1.00 0.00 C ATOM 0 H LEU A 13 -5.351 -2.266 -0.124 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.971 -0.337 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.515 -1.491 0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.213 -0.295 -0.914 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.002 -2.940 -1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.382 -3.632 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.083 -3.282 -0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.934 -2.094 -1.523 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.134 -2.399 -4.006 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.691 -0.853 -3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.953 -1.142 -3.568 1.00 0.00 H new ATOM 189 N CYS A 14 -4.672 1.194 -0.298 1.00 0.00 N ATOM 190 CA CYS A 14 -4.377 2.466 0.384 1.00 0.00 C ATOM 191 C CYS A 14 -3.698 3.390 -0.584 1.00 0.00 C ATOM 192 O CYS A 14 -3.940 3.333 -1.765 1.00 0.00 O ATOM 193 CB CYS A 14 -3.408 2.199 1.519 1.00 0.00 C ATOM 194 SG CYS A 14 -1.763 1.615 1.068 1.00 0.00 S ATOM 0 H CYS A 14 -3.862 0.717 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.302 2.906 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.296 3.119 2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.859 1.462 2.184 1.00 0.00 H new ATOM 199 N LEU A 15 -2.863 4.224 -0.054 1.00 0.00 N ATOM 200 CA LEU A 15 -2.074 5.129 -0.918 1.00 0.00 C ATOM 201 C LEU A 15 -0.626 4.865 -0.705 1.00 0.00 C ATOM 202 O LEU A 15 -0.017 5.318 0.244 1.00 0.00 O ATOM 203 CB LEU A 15 -2.424 6.560 -0.605 1.00 0.00 C ATOM 204 CG LEU A 15 -3.914 6.710 -0.875 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.387 8.050 -0.370 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.176 6.565 -2.374 1.00 0.00 C ATOM 0 H LEU A 15 -2.691 4.319 0.947 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.307 4.949 -1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.192 6.798 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.846 7.245 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.468 5.931 -0.350 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.454 8.156 -0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.205 8.120 0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.844 8.844 -0.883 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.243 6.672 -2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.629 7.337 -2.915 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.843 5.582 -2.708 1.00 0.00 H new ATOM 218 N CYS A 16 -0.106 4.135 -1.613 1.00 0.00 N ATOM 219 CA CYS A 16 1.289 3.718 -1.496 1.00 0.00 C ATOM 220 C CYS A 16 2.224 4.887 -1.798 1.00 0.00 C ATOM 221 O CYS A 16 2.866 5.400 -0.906 1.00 0.00 O ATOM 222 CB CYS A 16 1.505 2.564 -2.470 1.00 0.00 C ATOM 223 SG CYS A 16 2.581 1.220 -1.937 1.00 0.00 S ATOM 0 H CYS A 16 -0.593 3.802 -2.445 1.00 0.00 H new ATOM 0 HA CYS A 16 1.512 3.392 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.530 2.140 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.911 2.975 -3.394 1.00 0.00 H new ATOM 228 N GLU A 17 2.263 5.308 -3.031 1.00 0.00 N ATOM 229 CA GLU A 17 3.176 6.436 -3.383 1.00 0.00 C ATOM 230 C GLU A 17 2.411 7.764 -3.478 1.00 0.00 C ATOM 231 O GLU A 17 1.837 8.086 -4.500 1.00 0.00 O ATOM 232 CB GLU A 17 3.839 6.132 -4.730 1.00 0.00 C ATOM 233 CG GLU A 17 5.339 5.887 -4.518 1.00 0.00 C ATOM 234 CD GLU A 17 5.939 5.292 -5.795 1.00 0.00 C ATOM 235 OE1 GLU A 17 6.202 6.081 -6.688 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.100 4.083 -5.805 1.00 0.00 O ATOM 0 H GLU A 17 1.712 4.928 -3.801 1.00 0.00 H new ATOM 0 HA GLU A 17 3.927 6.535 -2.600 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.377 5.256 -5.185 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.689 6.965 -5.417 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.840 6.822 -4.268 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.494 5.208 -3.679 1.00 0.00 H new ATOM 243 N GLY A 18 2.420 8.503 -2.400 1.00 0.00 N ATOM 244 CA GLY A 18 1.756 9.839 -2.413 1.00 0.00 C ATOM 245 C GLY A 18 0.228 9.714 -2.382 1.00 0.00 C ATOM 246 O GLY A 18 -0.363 9.591 -1.327 1.00 0.00 O ATOM 0 H GLY A 18 2.856 8.241 -1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.091 10.420 -1.554 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.058 10.387 -3.306 1.00 0.00 H new ATOM 250 N SER A 19 -0.374 9.752 -3.551 1.00 0.00 N ATOM 251 CA SER A 19 -1.856 9.705 -3.627 1.00 0.00 C ATOM 252 C SER A 19 -2.306 8.617 -4.556 1.00 0.00 C ATOM 253 O SER A 19 -3.480 8.422 -4.800 1.00 0.00 O ATOM 254 CB SER A 19 -2.325 11.029 -4.160 1.00 0.00 C ATOM 255 OG SER A 19 -3.068 10.702 -5.327 1.00 0.00 O ATOM 0 H SER A 19 0.104 9.813 -4.450 1.00 0.00 H new ATOM 0 HA SER A 19 -2.269 9.504 -2.639 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.942 11.554 -3.431 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.485 11.682 -4.395 1.00 0.00 H new ATOM 0 HG SER A 19 -3.806 10.104 -5.088 1.00 0.00 H new ATOM 261 N ASN A 20 -1.363 7.942 -5.037 1.00 0.00 N ATOM 262 CA ASN A 20 -1.655 6.823 -5.983 1.00 0.00 C ATOM 263 C ASN A 20 -2.127 5.576 -5.225 1.00 0.00 C ATOM 264 O ASN A 20 -1.490 5.140 -4.275 1.00 0.00 O ATOM 265 CB ASN A 20 -0.383 6.481 -6.754 1.00 0.00 C ATOM 266 CG ASN A 20 0.251 7.769 -7.287 1.00 0.00 C ATOM 267 OD1 ASN A 20 -0.505 8.815 -7.488 1.00 0.00 O flip ATOM 268 ND2 ASN A 20 1.441 7.834 -7.526 1.00 0.00 N flip ATOM 0 H ASN A 20 -0.375 8.093 -4.833 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.445 7.139 -6.665 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.320 5.959 -6.105 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.615 5.808 -7.580 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.037 7.021 -7.371 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.843 8.701 -7.881 1.00 0.00 H new ATOM 275 N VAL A 21 -3.239 5.022 -5.657 1.00 0.00 N ATOM 276 CA VAL A 21 -3.741 3.802 -4.982 1.00 0.00 C ATOM 277 C VAL A 21 -3.008 2.580 -5.492 1.00 0.00 C ATOM 278 O VAL A 21 -2.758 2.440 -6.673 1.00 0.00 O ATOM 279 CB VAL A 21 -5.261 3.600 -5.234 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.596 2.088 -5.274 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.088 4.227 -4.109 1.00 0.00 C ATOM 0 H VAL A 21 -3.805 5.362 -6.435 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.567 3.930 -3.914 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.503 4.076 -6.184 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.663 1.956 -5.451 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.034 1.612 -6.077 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.327 1.630 -4.322 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.149 4.073 -4.308 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.825 3.760 -3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.880 5.296 -4.057 1.00 0.00 H new ATOM 291 N CYS A 22 -2.684 1.725 -4.588 1.00 0.00 N ATOM 292 CA CYS A 22 -2.104 0.408 -5.014 1.00 0.00 C ATOM 293 C CYS A 22 -3.228 -0.510 -5.506 1.00 0.00 C ATOM 294 O CYS A 22 -4.050 -0.097 -6.276 1.00 0.00 O ATOM 295 CB CYS A 22 -1.285 -0.205 -3.886 1.00 0.00 C ATOM 296 SG CYS A 22 0.306 -0.927 -4.345 1.00 0.00 S ATOM 0 H CYS A 22 -2.786 1.860 -3.582 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.415 0.555 -5.846 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.106 0.566 -3.136 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.886 -0.979 -3.410 1.00 0.00 H new ATOM 301 N GLY A 23 -3.230 -1.718 -5.119 1.00 0.00 N ATOM 302 CA GLY A 23 -4.324 -2.585 -5.577 1.00 0.00 C ATOM 303 C GLY A 23 -4.168 -3.987 -5.037 1.00 0.00 C ATOM 304 O GLY A 23 -3.224 -4.669 -5.335 1.00 0.00 O ATOM 0 H GLY A 23 -2.535 -2.152 -4.512 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.279 -2.172 -5.254 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.340 -2.611 -6.667 1.00 0.00 H new ATOM 308 N GLN A 24 -5.100 -4.365 -4.238 1.00 0.00 N ATOM 309 CA GLN A 24 -5.101 -5.751 -3.695 1.00 0.00 C ATOM 310 C GLN A 24 -4.594 -6.720 -4.755 1.00 0.00 C ATOM 311 O GLN A 24 -4.982 -6.651 -5.904 1.00 0.00 O ATOM 312 CB GLN A 24 -6.541 -6.118 -3.297 1.00 0.00 C ATOM 313 CG GLN A 24 -6.679 -7.642 -3.207 1.00 0.00 C ATOM 314 CD GLN A 24 -7.981 -8.005 -2.483 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.487 -7.170 -1.618 1.00 0.00 O flip ATOM 316 NE2 GLN A 24 -8.551 -9.058 -2.699 1.00 0.00 N flip ATOM 0 H GLN A 24 -5.874 -3.777 -3.928 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.447 -5.812 -2.825 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.791 -5.663 -2.338 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.244 -5.722 -4.030 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.675 -8.076 -4.207 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.826 -8.062 -2.674 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.164 -9.718 -3.373 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.416 -9.280 -2.206 1.00 0.00 H new ATOM 325 N GLY A 25 -3.736 -7.599 -4.334 1.00 0.00 N ATOM 326 CA GLY A 25 -3.096 -8.536 -5.293 1.00 0.00 C ATOM 327 C GLY A 25 -1.599 -8.258 -5.294 1.00 0.00 C ATOM 328 O GLY A 25 -0.791 -9.160 -5.406 1.00 0.00 O ATOM 0 H GLY A 25 -3.448 -7.711 -3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.292 -9.569 -5.005 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.510 -8.400 -6.292 1.00 0.00 H new ATOM 332 N ASN A 26 -1.257 -6.996 -5.163 1.00 0.00 N ATOM 333 CA ASN A 26 0.155 -6.630 -5.076 1.00 0.00 C ATOM 334 C ASN A 26 0.526 -6.591 -3.596 1.00 0.00 C ATOM 335 O ASN A 26 -0.179 -7.138 -2.771 1.00 0.00 O ATOM 336 CB ASN A 26 0.348 -5.251 -5.697 1.00 0.00 C ATOM 337 CG ASN A 26 -0.921 -4.804 -6.405 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.576 -5.574 -7.083 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.307 -3.565 -6.281 1.00 0.00 N ATOM 0 H ASN A 26 -1.913 -6.216 -5.114 1.00 0.00 H new ATOM 0 HA ASN A 26 0.784 -7.346 -5.606 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.613 -4.531 -4.923 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.177 -5.277 -6.405 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.154 -3.245 -6.751 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.762 -2.915 -5.714 1.00 0.00 H new ATOM 346 N LYS A 27 1.602 -5.965 -3.283 1.00 0.00 N ATOM 347 CA LYS A 27 1.992 -5.889 -1.849 1.00 0.00 C ATOM 348 C LYS A 27 2.808 -4.613 -1.582 1.00 0.00 C ATOM 349 O LYS A 27 3.962 -4.531 -1.931 1.00 0.00 O ATOM 350 CB LYS A 27 2.838 -7.137 -1.532 1.00 0.00 C ATOM 351 CG LYS A 27 2.571 -7.628 -0.093 1.00 0.00 C ATOM 352 CD LYS A 27 3.876 -8.184 0.497 1.00 0.00 C ATOM 353 CE LYS A 27 4.759 -7.027 0.999 1.00 0.00 C ATOM 354 NZ LYS A 27 4.384 -5.749 0.345 1.00 0.00 N ATOM 0 H LYS A 27 2.231 -5.503 -3.940 1.00 0.00 H new ATOM 0 HA LYS A 27 1.106 -5.855 -1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.604 -7.931 -2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.896 -6.905 -1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.200 -6.808 0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.801 -8.399 -0.095 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.653 -8.865 1.318 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.411 -8.760 -0.259 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.657 -6.930 2.080 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.807 -7.250 0.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.657 -4.953 0.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.876 -5.669 -0.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.356 -5.728 0.188 1.00 0.00 H new ATOM 368 N CYS A 28 2.203 -3.639 -0.956 1.00 0.00 N ATOM 369 CA CYS A 28 2.976 -2.389 -0.696 1.00 0.00 C ATOM 370 C CYS A 28 3.904 -2.574 0.452 1.00 0.00 C ATOM 371 O CYS A 28 3.713 -3.413 1.283 1.00 0.00 O ATOM 372 CB CYS A 28 2.084 -1.250 -0.310 1.00 0.00 C ATOM 373 SG CYS A 28 1.296 -0.303 -1.609 1.00 0.00 S ATOM 0 H CYS A 28 1.239 -3.650 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 28 3.507 -2.171 -1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.299 -1.647 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.672 -0.559 0.294 1.00 0.00 H new ATOM 378 N ILE A 29 4.859 -1.744 0.481 1.00 0.00 N ATOM 379 CA ILE A 29 5.846 -1.778 1.608 1.00 0.00 C ATOM 380 C ILE A 29 6.240 -0.356 2.008 1.00 0.00 C ATOM 381 O ILE A 29 6.549 0.462 1.167 1.00 0.00 O ATOM 382 CB ILE A 29 7.095 -2.517 1.159 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.801 -4.013 0.974 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.208 -2.334 2.188 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.366 -4.679 2.307 1.00 0.00 C ATOM 0 H ILE A 29 5.026 -1.024 -0.221 1.00 0.00 H new ATOM 0 HA ILE A 29 5.390 -2.283 2.459 1.00 0.00 H new ATOM 0 HB ILE A 29 7.415 -2.103 0.203 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.015 -4.141 0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.689 -4.514 0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.100 -2.867 1.858 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.437 -1.273 2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.883 -2.731 3.150 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.166 -5.737 2.137 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.163 -4.574 3.043 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.463 -4.195 2.678 1.00 0.00 H new ATOM 397 N LEU A 30 6.217 -0.093 3.285 1.00 0.00 N ATOM 398 CA LEU A 30 6.636 1.258 3.761 1.00 0.00 C ATOM 399 C LEU A 30 8.162 1.366 3.764 1.00 0.00 C ATOM 400 O LEU A 30 8.837 0.592 4.413 1.00 0.00 O ATOM 401 CB LEU A 30 6.153 1.469 5.211 1.00 0.00 C ATOM 402 CG LEU A 30 4.653 1.804 5.272 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.294 2.116 6.716 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.335 3.037 4.430 1.00 0.00 C ATOM 0 H LEU A 30 5.930 -0.746 4.014 1.00 0.00 H new ATOM 0 HA LEU A 30 6.204 2.005 3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.348 0.569 5.793 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.724 2.276 5.670 1.00 0.00 H new ATOM 0 HG LEU A 30 4.086 0.955 4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.233 2.357 6.783 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.509 1.249 7.340 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.882 2.966 7.061 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.268 3.253 4.490 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.900 3.890 4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.610 2.849 3.392 1.00 0.00 H new ATOM 490 N ASN A 37 7.441 4.811 0.850 1.00 0.00 N ATOM 491 CA ASN A 37 6.653 3.601 0.507 1.00 0.00 C ATOM 492 C ASN A 37 6.761 3.322 -0.992 1.00 0.00 C ATOM 493 O ASN A 37 7.025 4.215 -1.772 1.00 0.00 O ATOM 494 CB ASN A 37 5.178 3.844 0.830 1.00 0.00 C ATOM 495 CG ASN A 37 5.038 4.745 2.062 1.00 0.00 C ATOM 496 OD1 ASN A 37 3.845 5.121 2.432 1.00 0.00 O flip ATOM 497 ND2 ASN A 37 6.004 5.107 2.703 1.00 0.00 N flip ATOM 0 HA ASN A 37 7.039 2.758 1.080 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.684 4.307 -0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.678 2.892 1.010 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.941 4.818 2.421 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.879 5.700 3.523 1.00 0.00 H new ATOM 504 N GLN A 38 6.559 2.095 -1.363 1.00 0.00 N ATOM 505 CA GLN A 38 6.573 1.759 -2.799 1.00 0.00 C ATOM 506 C GLN A 38 5.737 0.510 -3.033 1.00 0.00 C ATOM 507 O GLN A 38 5.808 -0.444 -2.283 1.00 0.00 O ATOM 508 CB GLN A 38 8.006 1.540 -3.281 1.00 0.00 C ATOM 509 CG GLN A 38 7.984 1.187 -4.771 1.00 0.00 C ATOM 510 CD GLN A 38 8.986 2.074 -5.516 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.213 1.656 -5.670 1.00 0.00 O flip ATOM 512 NE2 GLN A 38 8.662 3.158 -5.962 1.00 0.00 N flip ATOM 0 H GLN A 38 6.385 1.313 -0.732 1.00 0.00 H new ATOM 0 HA GLN A 38 6.147 2.587 -3.366 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.600 2.439 -3.116 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.476 0.738 -2.711 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.237 0.136 -4.911 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.982 1.331 -5.176 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.705 3.492 -5.846 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.347 3.733 -6.452 1.00 0.00 H new ATOM 521 N CYS A 39 4.965 0.547 -4.066 1.00 0.00 N ATOM 522 CA CYS A 39 4.054 -0.584 -4.346 1.00 0.00 C ATOM 523 C CYS A 39 4.785 -1.754 -4.994 1.00 0.00 C ATOM 524 O CYS A 39 5.125 -1.681 -6.160 1.00 0.00 O ATOM 525 CB CYS A 39 3.005 -0.098 -5.337 1.00 0.00 C ATOM 526 SG CYS A 39 1.497 0.647 -4.696 1.00 0.00 S ATOM 0 H CYS A 39 4.923 1.316 -4.735 1.00 0.00 H new ATOM 0 HA CYS A 39 3.622 -0.920 -3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.481 0.630 -5.993 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.717 -0.946 -5.958 1.00 0.00 H new ATOM 531 N VAL A 40 5.016 -2.813 -4.240 1.00 0.00 N ATOM 532 CA VAL A 40 5.651 -4.021 -4.877 1.00 0.00 C ATOM 533 C VAL A 40 4.678 -5.176 -4.937 1.00 0.00 C ATOM 534 O VAL A 40 3.888 -5.397 -4.057 1.00 0.00 O ATOM 535 CB VAL A 40 6.904 -4.455 -4.138 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.642 -4.532 -2.626 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.345 -5.831 -4.659 1.00 0.00 C ATOM 0 H VAL A 40 4.801 -2.893 -3.246 1.00 0.00 H new ATOM 0 HA VAL A 40 5.930 -3.732 -5.890 1.00 0.00 H new ATOM 0 HB VAL A 40 7.691 -3.722 -4.314 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.552 -4.845 -2.114 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.338 -3.552 -2.259 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.849 -5.254 -2.430 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.245 -6.148 -4.132 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.550 -6.557 -4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.554 -5.766 -5.727 1.00 0.00 H new ATOM 547 N THR A 41 4.786 -5.878 -5.989 1.00 0.00 N ATOM 548 CA THR A 41 3.890 -7.025 -6.230 1.00 0.00 C ATOM 549 C THR A 41 4.110 -8.150 -5.226 1.00 0.00 C ATOM 550 O THR A 41 5.197 -8.344 -4.717 1.00 0.00 O ATOM 551 CB THR A 41 4.140 -7.550 -7.646 1.00 0.00 C ATOM 552 OG1 THR A 41 2.913 -8.144 -8.039 1.00 0.00 O ATOM 553 CG2 THR A 41 5.156 -8.699 -7.651 1.00 0.00 C ATOM 0 H THR A 41 5.474 -5.712 -6.723 1.00 0.00 H new ATOM 0 HA THR A 41 2.861 -6.684 -6.114 1.00 0.00 H new ATOM 0 HB THR A 41 4.499 -6.739 -8.280 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.000 -8.504 -8.946 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.308 -9.046 -8.673 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.104 -8.349 -7.242 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.779 -9.520 -7.041 1.00 0.00 H new ATOM 561 N GLY A 42 3.054 -8.867 -4.967 1.00 0.00 N ATOM 562 CA GLY A 42 3.140 -10.019 -4.032 1.00 0.00 C ATOM 563 C GLY A 42 1.731 -10.451 -3.623 1.00 0.00 C ATOM 564 O GLY A 42 0.926 -10.817 -4.456 1.00 0.00 O ATOM 0 H GLY A 42 2.130 -8.703 -5.366 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.662 -10.849 -4.508 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.717 -9.743 -3.150 1.00 0.00 H new ATOM 568 N GLU A 43 1.465 -10.401 -2.352 1.00 0.00 N ATOM 569 CA GLU A 43 0.104 -10.775 -1.874 1.00 0.00 C ATOM 570 C GLU A 43 -0.120 -10.200 -0.472 1.00 0.00 C ATOM 571 O GLU A 43 0.036 -10.876 0.527 1.00 0.00 O ATOM 572 CB GLU A 43 -0.018 -12.301 -1.856 1.00 0.00 C ATOM 573 CG GLU A 43 -1.452 -12.697 -2.218 1.00 0.00 C ATOM 574 CD GLU A 43 -1.603 -12.719 -3.741 1.00 0.00 C ATOM 575 OE1 GLU A 43 -1.587 -11.636 -4.302 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.724 -13.817 -4.257 1.00 0.00 O ATOM 0 H GLU A 43 2.123 -10.120 -1.625 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.654 -10.367 -2.542 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.683 -12.742 -2.564 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.240 -12.687 -0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.686 -13.678 -1.804 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.158 -11.990 -1.781 1.00 0.00 H new ATOM 583 N GLY A 44 -0.479 -8.951 -0.435 1.00 0.00 N ATOM 584 CA GLY A 44 -0.682 -8.275 0.880 1.00 0.00 C ATOM 585 C GLY A 44 -2.166 -8.200 1.232 1.00 0.00 C ATOM 586 O GLY A 44 -2.965 -8.958 0.717 1.00 0.00 O ATOM 0 H GLY A 44 -0.641 -8.366 -1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.147 -8.818 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.261 -7.270 0.845 1.00 0.00 H new ATOM 590 N THR A 45 -2.497 -7.281 2.109 1.00 0.00 N ATOM 591 CA THR A 45 -3.922 -7.128 2.526 1.00 0.00 C ATOM 592 C THR A 45 -4.343 -5.639 2.425 1.00 0.00 C ATOM 593 O THR A 45 -3.516 -4.757 2.550 1.00 0.00 O ATOM 594 CB THR A 45 -4.047 -7.628 3.975 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.137 -8.540 3.954 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.471 -6.521 4.958 1.00 0.00 C ATOM 0 H THR A 45 -1.843 -6.635 2.550 1.00 0.00 H new ATOM 0 HA THR A 45 -4.577 -7.708 1.876 1.00 0.00 H new ATOM 0 HB THR A 45 -3.086 -8.031 4.294 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.276 -8.904 4.853 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.542 -6.935 5.964 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.731 -5.721 4.946 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.441 -6.122 4.661 1.00 0.00 H new ATOM 604 N PRO A 46 -5.629 -5.387 2.199 1.00 0.00 N ATOM 605 CA PRO A 46 -6.143 -4.012 2.144 1.00 0.00 C ATOM 606 C PRO A 46 -5.810 -3.244 3.428 1.00 0.00 C ATOM 607 O PRO A 46 -5.123 -3.747 4.293 1.00 0.00 O ATOM 608 CB PRO A 46 -7.664 -4.166 2.023 1.00 0.00 C ATOM 609 CG PRO A 46 -7.977 -5.686 1.937 1.00 0.00 C ATOM 610 CD PRO A 46 -6.645 -6.432 1.994 1.00 0.00 C ATOM 0 HA PRO A 46 -5.702 -3.456 1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.164 -3.720 2.883 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.032 -3.649 1.137 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.623 -5.992 2.760 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.507 -5.917 1.013 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.634 -7.158 2.807 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.462 -6.984 1.072 1.00 0.00 H new ATOM 618 N GLU A 47 -6.303 -2.036 3.522 1.00 0.00 N ATOM 619 CA GLU A 47 -6.053 -1.241 4.745 1.00 0.00 C ATOM 620 C GLU A 47 -7.142 -1.560 5.812 1.00 0.00 C ATOM 621 O GLU A 47 -8.316 -1.405 5.537 1.00 0.00 O ATOM 622 CB GLU A 47 -6.129 0.245 4.389 1.00 0.00 C ATOM 623 CG GLU A 47 -6.429 1.051 5.657 1.00 0.00 C ATOM 624 CD GLU A 47 -5.985 2.503 5.456 1.00 0.00 C ATOM 625 OE1 GLU A 47 -5.760 2.846 4.307 1.00 0.00 O ATOM 626 OE2 GLU A 47 -5.898 3.186 6.463 1.00 0.00 O ATOM 0 H GLU A 47 -6.864 -1.574 2.806 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.070 -1.487 5.146 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.188 0.574 3.948 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.906 0.414 3.644 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.495 1.013 5.881 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.908 0.615 6.510 1.00 0.00 H new