USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=9 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 USER MOD Single : A 4 THR OG1 : rot 110:sc= 1.3 USER MOD Single : A 7 THR OG1 : rot 72:sc= 0.938 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0269 USER MOD Single : A 11 GLN : amide:sc= -8.89! C(o=-8.9!,f=-15!) USER MOD Single : A 12 ASN : amide:sc= -16! C(o=-16!,f=-26!) USER MOD Single : A 19 SER OG : rot 55:sc= 0.64! USER MOD Single : A 20 ASN : amide:sc= -0.0439 X(o=-0.044,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.75,f=0) USER MOD Single : A 26 ASN : amide:sc= -4.5! C(o=-4.5!,f=-6.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN :FLIP amide:sc= -7.13! C(o=-16!,f=-7.1!) USER MOD Single : A 38 GLN : amide:sc= -0.0286 X(o=-0.029,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.564 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -11.743 5.703 -4.819 1.00 0.00 N ATOM 20 CA VAL A 2 -10.493 5.998 -4.063 1.00 0.00 C ATOM 21 C VAL A 2 -10.531 5.280 -2.713 1.00 0.00 C ATOM 22 O VAL A 2 -11.557 4.763 -2.316 1.00 0.00 O ATOM 23 CB VAL A 2 -10.404 7.511 -3.834 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.988 7.889 -3.377 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.717 8.236 -5.147 1.00 0.00 C ATOM 0 HA VAL A 2 -9.626 5.654 -4.628 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.120 7.801 -3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.933 8.966 -3.216 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.756 7.371 -2.447 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.269 7.599 -4.143 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.656 9.313 -4.991 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.996 7.938 -5.908 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.722 7.974 -5.477 1.00 0.00 H new ATOM 35 N TYR A 3 -9.413 5.266 -2.041 1.00 0.00 N ATOM 36 CA TYR A 3 -9.353 4.580 -0.712 1.00 0.00 C ATOM 37 C TYR A 3 -8.728 5.510 0.327 1.00 0.00 C ATOM 38 O TYR A 3 -8.565 6.690 0.088 1.00 0.00 O ATOM 39 CB TYR A 3 -8.502 3.308 -0.845 1.00 0.00 C ATOM 40 CG TYR A 3 -9.378 2.159 -1.354 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.087 1.374 -0.467 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.463 1.885 -2.703 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.865 0.329 -0.923 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.241 0.841 -3.160 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.948 0.055 -2.274 1.00 0.00 C ATOM 46 OH TYR A 3 -11.728 -0.988 -2.731 1.00 0.00 O ATOM 0 H TYR A 3 -8.541 5.696 -2.349 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.361 4.319 -0.390 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.675 3.481 -1.533 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.065 3.047 0.119 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.033 1.579 0.592 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.916 2.493 -3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.413 -0.279 -0.218 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.297 0.638 -4.219 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.671 -1.036 -3.708 1.00 0.00 H new ATOM 56 N THR A 4 -8.388 4.957 1.457 1.00 0.00 N ATOM 57 CA THR A 4 -7.773 5.788 2.523 1.00 0.00 C ATOM 58 C THR A 4 -6.268 5.613 2.474 1.00 0.00 C ATOM 59 O THR A 4 -5.766 4.851 1.683 1.00 0.00 O ATOM 60 CB THR A 4 -8.302 5.330 3.883 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.303 3.912 3.821 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.766 5.720 4.059 1.00 0.00 C ATOM 0 H THR A 4 -8.509 3.970 1.686 1.00 0.00 H new ATOM 0 HA THR A 4 -8.024 6.838 2.373 1.00 0.00 H new ATOM 0 HB THR A 4 -7.701 5.764 4.682 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.606 3.558 4.413 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.118 5.383 5.034 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.864 6.804 3.993 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.364 5.253 3.276 1.00 0.00 H new ATOM 70 N ASP A 5 -5.572 6.318 3.301 1.00 0.00 N ATOM 71 CA ASP A 5 -4.112 6.170 3.290 1.00 0.00 C ATOM 72 C ASP A 5 -3.676 5.045 4.218 1.00 0.00 C ATOM 73 O ASP A 5 -4.343 4.721 5.181 1.00 0.00 O ATOM 74 CB ASP A 5 -3.489 7.461 3.776 1.00 0.00 C ATOM 75 CG ASP A 5 -4.423 8.633 3.460 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.274 9.164 2.372 1.00 0.00 O ATOM 77 OD2 ASP A 5 -5.230 8.930 4.325 1.00 0.00 O ATOM 0 H ASP A 5 -5.948 6.983 3.977 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.791 5.938 2.275 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.307 7.407 4.849 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.522 7.613 3.296 1.00 0.00 H new ATOM 82 N CYS A 6 -2.564 4.482 3.897 1.00 0.00 N ATOM 83 CA CYS A 6 -1.988 3.421 4.756 1.00 0.00 C ATOM 84 C CYS A 6 -1.387 3.994 6.019 1.00 0.00 C ATOM 85 O CYS A 6 -1.380 5.187 6.247 1.00 0.00 O ATOM 86 CB CYS A 6 -0.821 2.793 4.005 1.00 0.00 C ATOM 87 SG CYS A 6 -1.104 1.285 3.111 1.00 0.00 S ATOM 0 H CYS A 6 -2.017 4.710 3.067 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.785 2.719 5.000 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.445 3.532 3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.024 2.607 4.725 1.00 0.00 H new ATOM 92 N THR A 7 -0.889 3.102 6.806 1.00 0.00 N ATOM 93 CA THR A 7 -0.187 3.508 8.056 1.00 0.00 C ATOM 94 C THR A 7 0.842 2.455 8.441 1.00 0.00 C ATOM 95 O THR A 7 1.364 2.445 9.538 1.00 0.00 O ATOM 96 CB THR A 7 -1.203 3.683 9.187 1.00 0.00 C ATOM 97 OG1 THR A 7 -2.243 2.763 8.892 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.870 5.059 9.133 1.00 0.00 C ATOM 0 H THR A 7 -0.934 2.096 6.644 1.00 0.00 H new ATOM 0 HA THR A 7 0.324 4.455 7.885 1.00 0.00 H new ATOM 0 HB THR A 7 -0.709 3.549 10.149 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.928 1.850 9.057 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.585 5.149 9.950 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.111 5.835 9.228 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.390 5.174 8.182 1.00 0.00 H new ATOM 106 N GLU A 8 1.100 1.598 7.517 1.00 0.00 N ATOM 107 CA GLU A 8 2.101 0.518 7.748 1.00 0.00 C ATOM 108 C GLU A 8 2.523 -0.094 6.416 1.00 0.00 C ATOM 109 O GLU A 8 2.160 0.393 5.364 1.00 0.00 O ATOM 110 CB GLU A 8 1.505 -0.556 8.658 1.00 0.00 C ATOM 111 CG GLU A 8 0.228 -1.097 8.028 1.00 0.00 C ATOM 112 CD GLU A 8 -0.913 -1.004 9.043 1.00 0.00 C ATOM 113 OE1 GLU A 8 -1.282 0.121 9.340 1.00 0.00 O ATOM 114 OE2 GLU A 8 -1.349 -2.062 9.465 1.00 0.00 O ATOM 0 H GLU A 8 0.661 1.589 6.596 1.00 0.00 H new ATOM 0 HA GLU A 8 2.980 0.943 8.233 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.222 -1.364 8.805 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.290 -0.138 9.641 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.019 -0.527 7.132 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.372 -2.132 7.718 1.00 0.00 H new ATOM 121 N SER A 9 3.269 -1.159 6.487 1.00 0.00 N ATOM 122 CA SER A 9 3.761 -1.793 5.255 1.00 0.00 C ATOM 123 C SER A 9 2.908 -3.003 4.894 1.00 0.00 C ATOM 124 O SER A 9 2.043 -3.412 5.642 1.00 0.00 O ATOM 125 CB SER A 9 5.179 -2.268 5.529 1.00 0.00 C ATOM 126 OG SER A 9 5.586 -1.515 6.661 1.00 0.00 O ATOM 0 H SER A 9 3.556 -1.613 7.354 1.00 0.00 H new ATOM 0 HA SER A 9 3.721 -1.081 4.431 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.208 -3.339 5.731 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.832 -2.087 4.675 1.00 0.00 H new ATOM 0 HG SER A 9 6.501 -1.765 6.908 1.00 0.00 H new ATOM 132 N GLY A 10 3.176 -3.542 3.750 1.00 0.00 N ATOM 133 CA GLY A 10 2.452 -4.785 3.318 1.00 0.00 C ATOM 134 C GLY A 10 0.944 -4.560 3.142 1.00 0.00 C ATOM 135 O GLY A 10 0.173 -5.497 3.197 1.00 0.00 O ATOM 0 H GLY A 10 3.863 -3.186 3.085 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.875 -5.139 2.378 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.615 -5.570 4.056 1.00 0.00 H new ATOM 139 N GLN A 11 0.547 -3.341 2.938 1.00 0.00 N ATOM 140 CA GLN A 11 -0.912 -3.079 2.734 1.00 0.00 C ATOM 141 C GLN A 11 -1.294 -3.184 1.247 1.00 0.00 C ATOM 142 O GLN A 11 -0.529 -3.682 0.445 1.00 0.00 O ATOM 143 CB GLN A 11 -1.217 -1.683 3.220 1.00 0.00 C ATOM 144 CG GLN A 11 -2.177 -1.749 4.404 1.00 0.00 C ATOM 145 CD GLN A 11 -1.486 -2.438 5.577 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.599 -3.249 5.404 1.00 0.00 O ATOM 147 NE2 GLN A 11 -1.859 -2.141 6.787 1.00 0.00 N ATOM 0 H GLN A 11 1.153 -2.521 2.903 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.485 -3.823 3.288 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.296 -1.181 3.514 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.657 -1.095 2.415 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.489 -0.745 4.690 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.078 -2.296 4.126 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.604 -1.460 6.939 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.407 -2.589 7.584 1.00 0.00 H new ATOM 156 N ASN A 12 -2.481 -2.709 0.907 1.00 0.00 N ATOM 157 CA ASN A 12 -2.905 -2.788 -0.522 1.00 0.00 C ATOM 158 C ASN A 12 -3.908 -1.719 -0.909 1.00 0.00 C ATOM 159 O ASN A 12 -3.592 -0.817 -1.659 1.00 0.00 O ATOM 160 CB ASN A 12 -3.538 -4.170 -0.768 1.00 0.00 C ATOM 161 CG ASN A 12 -2.609 -5.053 -1.613 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.716 -4.583 -2.284 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.801 -6.343 -1.617 1.00 0.00 N ATOM 0 H ASN A 12 -3.152 -2.282 1.546 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.016 -2.631 -1.133 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.741 -4.657 0.186 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.495 -4.051 -1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.202 -6.946 -2.181 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.550 -6.749 -1.056 1.00 0.00 H new ATOM 170 N LEU A 13 -5.087 -1.836 -0.419 1.00 0.00 N ATOM 171 CA LEU A 13 -6.123 -0.870 -0.831 1.00 0.00 C ATOM 172 C LEU A 13 -5.960 0.455 -0.108 1.00 0.00 C ATOM 173 O LEU A 13 -6.919 1.017 0.384 1.00 0.00 O ATOM 174 CB LEU A 13 -7.509 -1.455 -0.546 1.00 0.00 C ATOM 175 CG LEU A 13 -7.748 -2.643 -1.494 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.060 -3.342 -1.127 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.843 -2.154 -2.948 1.00 0.00 C ATOM 0 H LEU A 13 -5.384 -2.551 0.245 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.015 -0.684 -1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.575 -1.781 0.492 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.277 -0.695 -0.691 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.913 -3.336 -1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.225 -4.183 -1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.004 -3.705 -0.101 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.886 -2.636 -1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.012 -3.005 -3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.671 -1.452 -3.042 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.913 -1.658 -3.227 1.00 0.00 H new ATOM 189 N CYS A 14 -4.739 0.925 -0.056 1.00 0.00 N ATOM 190 CA CYS A 14 -4.497 2.275 0.530 1.00 0.00 C ATOM 191 C CYS A 14 -3.792 3.110 -0.482 1.00 0.00 C ATOM 192 O CYS A 14 -3.873 2.856 -1.658 1.00 0.00 O ATOM 193 CB CYS A 14 -3.564 2.195 1.720 1.00 0.00 C ATOM 194 SG CYS A 14 -1.830 1.903 1.354 1.00 0.00 S ATOM 0 H CYS A 14 -3.908 0.437 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.461 2.688 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.643 3.127 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.914 1.398 2.376 1.00 0.00 H new ATOM 199 N LEU A 15 -3.082 4.075 0.013 1.00 0.00 N ATOM 200 CA LEU A 15 -2.276 4.929 -0.880 1.00 0.00 C ATOM 201 C LEU A 15 -0.834 4.746 -0.533 1.00 0.00 C ATOM 202 O LEU A 15 -0.379 5.181 0.508 1.00 0.00 O ATOM 203 CB LEU A 15 -2.676 6.370 -0.705 1.00 0.00 C ATOM 204 CG LEU A 15 -4.174 6.455 -0.905 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.626 7.886 -0.718 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.535 5.984 -2.310 1.00 0.00 C ATOM 0 H LEU A 15 -3.027 4.308 1.004 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.443 4.650 -1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.401 6.726 0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.157 7.002 -1.425 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.672 5.817 -0.175 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.705 7.949 -0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.374 8.218 0.289 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.125 8.524 -1.446 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.614 6.047 -2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.037 6.616 -3.045 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.212 4.951 -2.442 1.00 0.00 H new ATOM 218 N CYS A 16 -0.138 4.114 -1.413 1.00 0.00 N ATOM 219 CA CYS A 16 1.287 3.794 -1.112 1.00 0.00 C ATOM 220 C CYS A 16 2.230 4.714 -1.884 1.00 0.00 C ATOM 221 O CYS A 16 3.022 5.421 -1.292 1.00 0.00 O ATOM 222 CB CYS A 16 1.543 2.327 -1.458 1.00 0.00 C ATOM 223 SG CYS A 16 0.245 1.138 -0.991 1.00 0.00 S ATOM 0 H CYS A 16 -0.479 3.803 -2.323 1.00 0.00 H new ATOM 0 HA CYS A 16 1.481 3.956 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.700 2.254 -2.534 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.473 2.022 -0.978 1.00 0.00 H new ATOM 228 N GLU A 17 2.140 4.700 -3.181 1.00 0.00 N ATOM 229 CA GLU A 17 3.009 5.621 -3.959 1.00 0.00 C ATOM 230 C GLU A 17 2.348 6.997 -4.030 1.00 0.00 C ATOM 231 O GLU A 17 1.638 7.309 -4.970 1.00 0.00 O ATOM 232 CB GLU A 17 3.210 5.072 -5.375 1.00 0.00 C ATOM 233 CG GLU A 17 4.596 4.426 -5.476 1.00 0.00 C ATOM 234 CD GLU A 17 5.656 5.522 -5.627 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.318 6.650 -5.307 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.744 5.170 -6.054 1.00 0.00 O ATOM 0 H GLU A 17 1.517 4.105 -3.727 1.00 0.00 H new ATOM 0 HA GLU A 17 3.979 5.706 -3.469 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.437 4.339 -5.606 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.117 5.876 -6.106 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.797 3.829 -4.586 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.633 3.749 -6.329 1.00 0.00 H new ATOM 243 N GLY A 18 2.581 7.786 -3.022 1.00 0.00 N ATOM 244 CA GLY A 18 1.971 9.144 -3.001 1.00 0.00 C ATOM 245 C GLY A 18 0.478 9.051 -2.677 1.00 0.00 C ATOM 246 O GLY A 18 0.100 8.615 -1.607 1.00 0.00 O ATOM 0 H GLY A 18 3.163 7.553 -2.217 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.473 9.764 -2.259 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.111 9.628 -3.968 1.00 0.00 H new ATOM 250 N SER A 19 -0.337 9.463 -3.615 1.00 0.00 N ATOM 251 CA SER A 19 -1.802 9.425 -3.401 1.00 0.00 C ATOM 252 C SER A 19 -2.416 8.367 -4.264 1.00 0.00 C ATOM 253 O SER A 19 -3.614 8.163 -4.287 1.00 0.00 O ATOM 254 CB SER A 19 -2.364 10.760 -3.791 1.00 0.00 C ATOM 255 OG SER A 19 -3.306 10.459 -4.811 1.00 0.00 O ATOM 0 H SER A 19 -0.042 9.825 -4.522 1.00 0.00 H new ATOM 0 HA SER A 19 -2.020 9.203 -2.356 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.839 11.255 -2.944 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.584 11.429 -4.154 1.00 0.00 H new ATOM 0 HG SER A 19 -3.950 9.800 -4.477 1.00 0.00 H new ATOM 261 N ASN A 20 -1.571 7.732 -4.949 1.00 0.00 N ATOM 262 CA ASN A 20 -2.016 6.658 -5.882 1.00 0.00 C ATOM 263 C ASN A 20 -2.308 5.359 -5.127 1.00 0.00 C ATOM 264 O ASN A 20 -1.580 4.979 -4.215 1.00 0.00 O ATOM 265 CB ASN A 20 -0.907 6.403 -6.903 1.00 0.00 C ATOM 266 CG ASN A 20 -0.664 7.679 -7.711 1.00 0.00 C ATOM 267 OD1 ASN A 20 0.441 8.177 -7.789 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.669 8.240 -8.328 1.00 0.00 N ATOM 0 H ASN A 20 -0.564 7.892 -4.923 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.931 6.982 -6.378 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.009 6.100 -6.395 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.189 5.586 -7.567 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.523 9.091 -8.871 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.600 7.827 -8.267 1.00 0.00 H new ATOM 275 N VAL A 21 -3.372 4.698 -5.516 1.00 0.00 N ATOM 276 CA VAL A 21 -3.707 3.429 -4.849 1.00 0.00 C ATOM 277 C VAL A 21 -2.763 2.343 -5.293 1.00 0.00 C ATOM 278 O VAL A 21 -2.369 2.279 -6.442 1.00 0.00 O ATOM 279 CB VAL A 21 -5.140 3.006 -5.192 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.281 1.478 -5.080 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.117 3.638 -4.214 1.00 0.00 C ATOM 0 H VAL A 21 -4.008 4.988 -6.259 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.618 3.579 -3.773 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.357 3.332 -6.209 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.303 1.188 -5.326 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.591 0.997 -5.773 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.050 1.165 -4.062 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.133 3.332 -4.465 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.880 3.312 -3.201 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.040 4.724 -4.273 1.00 0.00 H new ATOM 291 N CYS A 22 -2.418 1.511 -4.378 1.00 0.00 N ATOM 292 CA CYS A 22 -1.528 0.368 -4.741 1.00 0.00 C ATOM 293 C CYS A 22 -1.904 -0.849 -3.910 1.00 0.00 C ATOM 294 O CYS A 22 -1.513 -0.968 -2.769 1.00 0.00 O ATOM 295 CB CYS A 22 -0.086 0.746 -4.454 1.00 0.00 C ATOM 296 SG CYS A 22 0.853 1.608 -5.733 1.00 0.00 S ATOM 0 H CYS A 22 -2.702 1.558 -3.399 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.643 0.136 -5.800 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.079 1.371 -3.561 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.453 -0.169 -4.207 1.00 0.00 H new ATOM 301 N GLY A 23 -2.657 -1.729 -4.493 1.00 0.00 N ATOM 302 CA GLY A 23 -3.106 -2.910 -3.722 1.00 0.00 C ATOM 303 C GLY A 23 -3.663 -4.259 -4.171 1.00 0.00 C ATOM 304 O GLY A 23 -2.964 -5.248 -4.184 1.00 0.00 O ATOM 0 H GLY A 23 -2.978 -1.683 -5.460 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.245 -3.169 -3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.870 -2.516 -3.052 1.00 0.00 H new ATOM 308 N GLN A 24 -4.919 -4.269 -4.531 1.00 0.00 N ATOM 309 CA GLN A 24 -5.544 -5.538 -4.955 1.00 0.00 C ATOM 310 C GLN A 24 -4.651 -6.293 -5.921 1.00 0.00 C ATOM 311 O GLN A 24 -4.250 -5.778 -6.945 1.00 0.00 O ATOM 312 CB GLN A 24 -6.890 -5.213 -5.615 1.00 0.00 C ATOM 313 CG GLN A 24 -7.317 -6.367 -6.529 1.00 0.00 C ATOM 314 CD GLN A 24 -8.799 -6.209 -6.875 1.00 0.00 C ATOM 315 OE1 GLN A 24 -9.355 -5.034 -6.757 1.00 0.00 O flip ATOM 316 NE2 GLN A 24 -9.464 -7.152 -7.256 1.00 0.00 N flip ATOM 0 H GLN A 24 -5.530 -3.453 -4.547 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.694 -6.177 -4.085 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.648 -5.044 -4.850 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.809 -4.292 -6.192 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.716 -6.368 -7.439 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.146 -7.323 -6.033 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.036 -8.073 -7.350 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.450 -7.023 -7.481 1.00 0.00 H new ATOM 325 N GLY A 25 -4.361 -7.511 -5.568 1.00 0.00 N ATOM 326 CA GLY A 25 -3.497 -8.337 -6.437 1.00 0.00 C ATOM 327 C GLY A 25 -2.032 -7.968 -6.229 1.00 0.00 C ATOM 328 O GLY A 25 -1.156 -8.784 -6.443 1.00 0.00 O ATOM 0 H GLY A 25 -4.687 -7.966 -4.715 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.648 -9.393 -6.214 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.772 -8.189 -7.481 1.00 0.00 H new ATOM 332 N ASN A 26 -1.792 -6.743 -5.808 1.00 0.00 N ATOM 333 CA ASN A 26 -0.404 -6.305 -5.607 1.00 0.00 C ATOM 334 C ASN A 26 -0.101 -6.125 -4.108 1.00 0.00 C ATOM 335 O ASN A 26 -0.865 -6.554 -3.267 1.00 0.00 O ATOM 336 CB ASN A 26 -0.243 -4.982 -6.311 1.00 0.00 C ATOM 337 CG ASN A 26 -1.576 -4.582 -6.948 1.00 0.00 C ATOM 338 OD1 ASN A 26 -2.177 -3.590 -6.586 1.00 0.00 O ATOM 339 ND2 ASN A 26 -2.070 -5.325 -7.900 1.00 0.00 N ATOM 0 H ASN A 26 -2.506 -6.044 -5.601 1.00 0.00 H new ATOM 0 HA ASN A 26 0.284 -7.052 -6.003 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.079 -4.218 -5.604 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.531 -5.056 -7.075 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.957 -5.072 -8.336 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.570 -6.159 -8.208 1.00 0.00 H new ATOM 346 N LYS A 27 1.018 -5.498 -3.804 1.00 0.00 N ATOM 347 CA LYS A 27 1.367 -5.272 -2.370 1.00 0.00 C ATOM 348 C LYS A 27 2.155 -3.957 -2.219 1.00 0.00 C ATOM 349 O LYS A 27 2.583 -3.372 -3.193 1.00 0.00 O ATOM 350 CB LYS A 27 2.209 -6.468 -1.885 1.00 0.00 C ATOM 351 CG LYS A 27 2.915 -6.127 -0.573 1.00 0.00 C ATOM 352 CD LYS A 27 3.455 -7.430 0.043 1.00 0.00 C ATOM 353 CE LYS A 27 4.612 -7.123 1.007 1.00 0.00 C ATOM 354 NZ LYS A 27 4.445 -7.893 2.275 1.00 0.00 N ATOM 0 H LYS A 27 1.692 -5.140 -4.481 1.00 0.00 H new ATOM 0 HA LYS A 27 0.462 -5.191 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.568 -7.339 -1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.946 -6.733 -2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.730 -5.426 -0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.223 -5.641 0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.657 -7.947 0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.798 -8.099 -0.746 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.562 -7.380 0.539 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.642 -6.055 1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.233 -7.677 2.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.547 -7.628 2.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.439 -8.911 2.064 1.00 0.00 H new ATOM 368 N CYS A 28 2.283 -3.490 -1.008 1.00 0.00 N ATOM 369 CA CYS A 28 3.091 -2.258 -0.784 1.00 0.00 C ATOM 370 C CYS A 28 3.978 -2.432 0.416 1.00 0.00 C ATOM 371 O CYS A 28 3.727 -3.248 1.271 1.00 0.00 O ATOM 372 CB CYS A 28 2.207 -1.081 -0.491 1.00 0.00 C ATOM 373 SG CYS A 28 0.909 -0.655 -1.655 1.00 0.00 S ATOM 0 H CYS A 28 1.868 -3.902 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 28 3.672 -2.088 -1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.737 -1.256 0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.849 -0.207 -0.380 1.00 0.00 H new ATOM 378 N ILE A 29 4.987 -1.648 0.455 1.00 0.00 N ATOM 379 CA ILE A 29 5.907 -1.684 1.630 1.00 0.00 C ATOM 380 C ILE A 29 6.392 -0.265 1.980 1.00 0.00 C ATOM 381 O ILE A 29 6.736 0.511 1.110 1.00 0.00 O ATOM 382 CB ILE A 29 7.106 -2.558 1.278 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.696 -4.050 1.232 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.233 -2.359 2.299 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.206 -4.542 2.611 1.00 0.00 C ATOM 0 H ILE A 29 5.232 -0.974 -0.270 1.00 0.00 H new ATOM 0 HA ILE A 29 5.378 -2.090 2.492 1.00 0.00 H new ATOM 0 HB ILE A 29 7.466 -2.261 0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.907 -4.190 0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.545 -4.653 0.910 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.081 -2.990 2.033 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.544 -1.314 2.299 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.876 -2.631 3.292 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.926 -5.593 2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.004 -4.425 3.344 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.341 -3.955 2.920 1.00 0.00 H new ATOM 397 N LEU A 30 6.405 0.036 3.255 1.00 0.00 N ATOM 398 CA LEU A 30 6.912 1.359 3.699 1.00 0.00 C ATOM 399 C LEU A 30 8.460 1.394 3.680 1.00 0.00 C ATOM 400 O LEU A 30 9.119 0.400 3.914 1.00 0.00 O ATOM 401 CB LEU A 30 6.462 1.619 5.157 1.00 0.00 C ATOM 402 CG LEU A 30 4.959 1.978 5.260 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.685 2.454 6.686 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.582 3.117 4.302 1.00 0.00 C ATOM 0 H LEU A 30 6.086 -0.580 4.002 1.00 0.00 H new ATOM 0 HA LEU A 30 6.516 2.114 3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.662 0.733 5.759 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.056 2.431 5.578 1.00 0.00 H new ATOM 0 HG LEU A 30 4.373 1.096 5.000 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.631 2.714 6.787 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.931 1.658 7.389 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.297 3.330 6.901 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.520 3.341 4.403 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.165 4.005 4.546 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.793 2.815 3.276 1.00 0.00 H new ATOM 490 N ASN A 37 7.694 4.766 0.789 1.00 0.00 N ATOM 491 CA ASN A 37 6.753 3.754 0.387 1.00 0.00 C ATOM 492 C ASN A 37 6.980 3.352 -1.071 1.00 0.00 C ATOM 493 O ASN A 37 7.095 4.190 -1.944 1.00 0.00 O ATOM 494 CB ASN A 37 5.327 4.294 0.547 1.00 0.00 C ATOM 495 CG ASN A 37 4.391 3.137 0.364 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.749 2.222 -0.458 1.00 0.00 O flip ATOM 497 ND2 ASN A 37 3.345 3.046 0.971 1.00 0.00 N flip ATOM 0 HA ASN A 37 6.895 2.876 1.018 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.194 4.744 1.531 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.125 5.072 -0.189 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.068 3.780 1.623 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.742 2.236 0.829 1.00 0.00 H new ATOM 504 N GLN A 38 7.038 2.062 -1.285 1.00 0.00 N ATOM 505 CA GLN A 38 7.166 1.534 -2.653 1.00 0.00 C ATOM 506 C GLN A 38 6.062 0.509 -2.895 1.00 0.00 C ATOM 507 O GLN A 38 5.704 -0.238 -2.006 1.00 0.00 O ATOM 508 CB GLN A 38 8.523 0.862 -2.824 1.00 0.00 C ATOM 509 CG GLN A 38 8.602 0.275 -4.236 1.00 0.00 C ATOM 510 CD GLN A 38 10.049 -0.125 -4.534 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.598 0.210 -5.565 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.704 -0.839 -3.658 1.00 0.00 N ATOM 0 H GLN A 38 7.001 1.353 -0.553 1.00 0.00 H new ATOM 0 HA GLN A 38 7.079 2.352 -3.368 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.325 1.584 -2.669 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.653 0.076 -2.080 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.948 -0.593 -4.319 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.256 1.006 -4.967 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.250 -1.124 -2.790 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.670 -1.112 -3.842 1.00 0.00 H new ATOM 521 N CYS A 39 5.543 0.489 -4.085 1.00 0.00 N ATOM 522 CA CYS A 39 4.441 -0.467 -4.381 1.00 0.00 C ATOM 523 C CYS A 39 4.975 -1.736 -5.033 1.00 0.00 C ATOM 524 O CYS A 39 5.376 -1.708 -6.181 1.00 0.00 O ATOM 525 CB CYS A 39 3.491 0.175 -5.374 1.00 0.00 C ATOM 526 SG CYS A 39 2.711 1.747 -4.940 1.00 0.00 S ATOM 0 H CYS A 39 5.828 1.086 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 39 3.947 -0.714 -3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.038 0.324 -6.305 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.696 -0.542 -5.582 1.00 0.00 H new ATOM 531 N VAL A 40 4.973 -2.820 -4.302 1.00 0.00 N ATOM 532 CA VAL A 40 5.427 -4.117 -4.921 1.00 0.00 C ATOM 533 C VAL A 40 4.272 -5.071 -5.103 1.00 0.00 C ATOM 534 O VAL A 40 3.401 -5.174 -4.285 1.00 0.00 O ATOM 535 CB VAL A 40 6.454 -4.764 -4.026 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.094 -4.437 -2.585 1.00 0.00 C ATOM 537 CG2 VAL A 40 6.459 -6.291 -4.212 1.00 0.00 C ATOM 0 H VAL A 40 4.685 -2.873 -3.325 1.00 0.00 H new ATOM 0 HA VAL A 40 5.854 -3.895 -5.899 1.00 0.00 H new ATOM 0 HB VAL A 40 7.445 -4.386 -4.279 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.823 -4.894 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.100 -3.356 -2.445 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.101 -4.826 -2.361 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.208 -6.735 -3.556 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.476 -6.691 -3.964 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.697 -6.531 -5.248 1.00 0.00 H new ATOM 547 N THR A 41 4.315 -5.760 -6.172 1.00 0.00 N ATOM 548 CA THR A 41 3.257 -6.744 -6.444 1.00 0.00 C ATOM 549 C THR A 41 3.376 -7.936 -5.480 1.00 0.00 C ATOM 550 O THR A 41 4.453 -8.262 -5.025 1.00 0.00 O ATOM 551 CB THR A 41 3.366 -7.229 -7.894 1.00 0.00 C ATOM 552 OG1 THR A 41 2.200 -8.011 -8.106 1.00 0.00 O ATOM 553 CG2 THR A 41 4.531 -8.202 -8.076 1.00 0.00 C ATOM 0 H THR A 41 5.042 -5.691 -6.884 1.00 0.00 H new ATOM 0 HA THR A 41 2.286 -6.272 -6.294 1.00 0.00 H new ATOM 0 HB THR A 41 3.494 -6.375 -8.559 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.200 -8.357 -9.023 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.577 -8.524 -9.116 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.464 -7.706 -7.808 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.384 -9.070 -7.433 1.00 0.00 H new ATOM 561 N GLY A 42 2.266 -8.564 -5.195 1.00 0.00 N ATOM 562 CA GLY A 42 2.294 -9.718 -4.248 1.00 0.00 C ATOM 563 C GLY A 42 1.275 -10.179 -3.197 1.00 0.00 C ATOM 564 O GLY A 42 0.164 -10.546 -3.530 1.00 0.00 O ATOM 0 H GLY A 42 1.348 -8.331 -5.573 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.434 -10.589 -4.888 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.219 -9.584 -3.686 1.00 0.00 H new ATOM 568 N GLU A 43 1.679 -10.149 -1.947 1.00 0.00 N ATOM 569 CA GLU A 43 0.754 -10.587 -0.850 1.00 0.00 C ATOM 570 C GLU A 43 0.436 -9.416 0.085 1.00 0.00 C ATOM 571 O GLU A 43 0.908 -9.371 1.204 1.00 0.00 O ATOM 572 CB GLU A 43 1.439 -11.693 -0.036 1.00 0.00 C ATOM 573 CG GLU A 43 1.549 -12.965 -0.884 1.00 0.00 C ATOM 574 CD GLU A 43 2.682 -12.802 -1.898 1.00 0.00 C ATOM 575 OE1 GLU A 43 3.806 -12.683 -1.437 1.00 0.00 O ATOM 576 OE2 GLU A 43 2.361 -12.806 -3.074 1.00 0.00 O ATOM 0 H GLU A 43 2.602 -9.843 -1.640 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.173 -10.951 -1.294 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.431 -11.366 0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.869 -11.897 0.871 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.740 -13.827 -0.244 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.608 -13.154 -1.401 1.00 0.00 H new ATOM 583 N GLY A 44 -0.363 -8.495 -0.393 1.00 0.00 N ATOM 584 CA GLY A 44 -0.729 -7.316 0.453 1.00 0.00 C ATOM 585 C GLY A 44 -2.182 -7.420 0.918 1.00 0.00 C ATOM 586 O GLY A 44 -3.008 -8.005 0.244 1.00 0.00 O ATOM 0 H GLY A 44 -0.776 -8.507 -1.326 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.067 -7.262 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.588 -6.396 -0.114 1.00 0.00 H new ATOM 590 N THR A 45 -2.459 -6.844 2.064 1.00 0.00 N ATOM 591 CA THR A 45 -3.853 -6.882 2.605 1.00 0.00 C ATOM 592 C THR A 45 -4.407 -5.436 2.714 1.00 0.00 C ATOM 593 O THR A 45 -3.653 -4.502 2.872 1.00 0.00 O ATOM 594 CB THR A 45 -3.808 -7.552 3.991 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.832 -8.534 3.960 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.209 -6.598 5.128 1.00 0.00 C ATOM 0 H THR A 45 -1.782 -6.351 2.646 1.00 0.00 H new ATOM 0 HA THR A 45 -4.509 -7.449 1.944 1.00 0.00 H new ATOM 0 HB THR A 45 -2.797 -7.915 4.173 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.859 -9.005 4.819 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.159 -7.126 6.080 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.527 -5.748 5.147 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.226 -6.243 4.963 1.00 0.00 H new ATOM 604 N PRO A 46 -5.721 -5.279 2.626 1.00 0.00 N ATOM 605 CA PRO A 46 -6.342 -3.958 2.773 1.00 0.00 C ATOM 606 C PRO A 46 -5.902 -3.282 4.078 1.00 0.00 C ATOM 607 O PRO A 46 -5.420 -3.936 4.982 1.00 0.00 O ATOM 608 CB PRO A 46 -7.850 -4.240 2.830 1.00 0.00 C ATOM 609 CG PRO A 46 -8.053 -5.756 2.546 1.00 0.00 C ATOM 610 CD PRO A 46 -6.667 -6.383 2.389 1.00 0.00 C ATOM 0 HA PRO A 46 -6.060 -3.292 1.958 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.253 -3.976 3.808 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.381 -3.637 2.093 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.598 -6.230 3.363 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.644 -5.901 1.642 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.516 -7.192 3.104 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.536 -6.808 1.394 1.00 0.00 H new ATOM 618 N GLU A 47 -6.073 -1.988 4.152 1.00 0.00 N ATOM 619 CA GLU A 47 -5.709 -1.288 5.401 1.00 0.00 C ATOM 620 C GLU A 47 -6.747 -1.574 6.525 1.00 0.00 C ATOM 621 O GLU A 47 -6.363 -1.859 7.641 1.00 0.00 O ATOM 622 CB GLU A 47 -5.563 0.228 5.137 1.00 0.00 C ATOM 623 CG GLU A 47 -6.028 1.027 6.367 1.00 0.00 C ATOM 624 CD GLU A 47 -5.583 2.484 6.215 1.00 0.00 C ATOM 625 OE1 GLU A 47 -6.301 3.202 5.541 1.00 0.00 O ATOM 626 OE2 GLU A 47 -4.550 2.795 6.784 1.00 0.00 O ATOM 0 H GLU A 47 -6.445 -1.399 3.407 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.747 -1.668 5.746 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.524 0.467 4.910 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.153 0.512 4.265 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.112 0.973 6.463 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.606 0.598 7.276 1.00 0.00 H new