USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=8 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 180:sc= -0.273 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.185 USER MOD Single : A 11 GLN : amide:sc= -0.784 K(o=-0.78,f=-5!) USER MOD Single : A 12 ASN : amide:sc= -4.02 K(o=-4,f=-11!) USER MOD Single : A 19 SER OG : rot 59:sc= 0.718! USER MOD Single : A 20 ASN : amide:sc= 1.03 K(o=1,f=-0.22) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0468 F(o=-1.3!,f=-0.047) USER MOD Single : A 26 ASN : amide:sc= -4.49! C(o=-4.5!,f=-5.6!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= -0.0183 (180deg=-0.0183) USER MOD Single : A 37 ASN : amide:sc= -0.654! C(o=-0.65!,f=-1.6!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc=-0.00777 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.753 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.143 5.566 -4.227 1.00 0.00 N ATOM 20 CA VAL A 2 -10.848 5.812 -3.542 1.00 0.00 C ATOM 21 C VAL A 2 -10.815 5.073 -2.200 1.00 0.00 C ATOM 22 O VAL A 2 -11.826 4.575 -1.743 1.00 0.00 O ATOM 23 CB VAL A 2 -10.713 7.318 -3.310 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.229 7.711 -3.281 1.00 0.00 C ATOM 25 CG2 VAL A 2 -11.399 8.060 -4.457 1.00 0.00 C ATOM 0 HA VAL A 2 -10.023 5.448 -4.155 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.176 7.580 -2.359 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.140 8.785 -3.115 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.727 7.177 -2.475 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.765 7.451 -4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.308 9.135 -4.301 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.925 7.789 -5.401 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.453 7.786 -4.489 1.00 0.00 H new ATOM 35 N TYR A 3 -9.653 5.019 -1.593 1.00 0.00 N ATOM 36 CA TYR A 3 -9.526 4.295 -0.293 1.00 0.00 C ATOM 37 C TYR A 3 -8.800 5.150 0.752 1.00 0.00 C ATOM 38 O TYR A 3 -8.695 6.354 0.618 1.00 0.00 O ATOM 39 CB TYR A 3 -8.729 3.012 -0.535 1.00 0.00 C ATOM 40 CG TYR A 3 -9.605 2.008 -1.293 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.619 1.989 -2.672 1.00 0.00 C ATOM 42 CD2 TYR A 3 -10.389 1.105 -0.605 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.402 1.081 -3.353 1.00 0.00 C ATOM 44 CE2 TYR A 3 -11.175 0.196 -1.287 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.188 0.180 -2.667 1.00 0.00 C ATOM 46 OH TYR A 3 -11.970 -0.730 -3.349 1.00 0.00 O ATOM 0 H TYR A 3 -8.793 5.443 -1.941 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.523 4.072 0.087 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.828 3.232 -1.108 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.406 2.586 0.415 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.011 2.691 -3.223 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.388 1.109 0.475 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.399 1.076 -4.433 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.783 -0.507 -0.737 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.457 -1.288 -2.708 1.00 0.00 H new ATOM 56 N THR A 4 -8.318 4.498 1.775 1.00 0.00 N ATOM 57 CA THR A 4 -7.596 5.220 2.846 1.00 0.00 C ATOM 58 C THR A 4 -6.098 5.098 2.604 1.00 0.00 C ATOM 59 O THR A 4 -5.684 4.547 1.609 1.00 0.00 O ATOM 60 CB THR A 4 -7.951 4.574 4.186 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.396 3.266 3.857 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.163 5.250 4.823 1.00 0.00 C ATOM 0 H THR A 4 -8.397 3.490 1.910 1.00 0.00 H new ATOM 0 HA THR A 4 -7.877 6.273 2.853 1.00 0.00 H new ATOM 0 HB THR A 4 -7.097 4.629 4.861 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.641 2.788 4.677 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.390 4.768 5.774 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.944 6.304 4.993 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.021 5.161 4.157 1.00 0.00 H new ATOM 70 N ASP A 5 -5.310 5.627 3.496 1.00 0.00 N ATOM 71 CA ASP A 5 -3.849 5.500 3.330 1.00 0.00 C ATOM 72 C ASP A 5 -3.315 4.338 4.165 1.00 0.00 C ATOM 73 O ASP A 5 -3.922 3.929 5.133 1.00 0.00 O ATOM 74 CB ASP A 5 -3.200 6.784 3.811 1.00 0.00 C ATOM 75 CG ASP A 5 -4.174 7.949 3.624 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.192 7.918 4.297 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.848 8.805 2.818 1.00 0.00 O ATOM 0 H ASP A 5 -5.617 6.137 4.324 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.621 5.315 2.280 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.923 6.693 4.861 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.282 6.971 3.254 1.00 0.00 H new ATOM 82 N CYS A 6 -2.194 3.835 3.760 1.00 0.00 N ATOM 83 CA CYS A 6 -1.562 2.742 4.516 1.00 0.00 C ATOM 84 C CYS A 6 -0.928 3.272 5.786 1.00 0.00 C ATOM 85 O CYS A 6 -0.520 4.416 5.847 1.00 0.00 O ATOM 86 CB CYS A 6 -0.441 2.180 3.662 1.00 0.00 C ATOM 87 SG CYS A 6 -0.511 2.453 1.883 1.00 0.00 S ATOM 0 H CYS A 6 -1.686 4.139 2.929 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.316 1.994 4.763 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.497 2.598 4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.399 1.104 3.833 1.00 0.00 H new ATOM 92 N THR A 7 -0.857 2.423 6.779 1.00 0.00 N ATOM 93 CA THR A 7 -0.230 2.839 8.058 1.00 0.00 C ATOM 94 C THR A 7 1.010 2.019 8.350 1.00 0.00 C ATOM 95 O THR A 7 1.725 2.273 9.294 1.00 0.00 O ATOM 96 CB THR A 7 -1.248 2.650 9.177 1.00 0.00 C ATOM 97 OG1 THR A 7 -2.052 3.819 9.148 1.00 0.00 O ATOM 98 CG2 THR A 7 -0.577 2.666 10.534 1.00 0.00 C ATOM 0 H THR A 7 -1.206 1.465 6.755 1.00 0.00 H new ATOM 0 HA THR A 7 0.070 3.884 7.986 1.00 0.00 H new ATOM 0 HB THR A 7 -1.782 1.710 9.038 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.736 3.763 9.848 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.327 2.529 11.313 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.154 1.859 10.588 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.073 3.622 10.680 1.00 0.00 H new ATOM 106 N GLU A 8 1.245 1.088 7.511 1.00 0.00 N ATOM 107 CA GLU A 8 2.429 0.194 7.691 1.00 0.00 C ATOM 108 C GLU A 8 2.794 -0.496 6.381 1.00 0.00 C ATOM 109 O GLU A 8 2.136 -0.323 5.373 1.00 0.00 O ATOM 110 CB GLU A 8 2.091 -0.874 8.738 1.00 0.00 C ATOM 111 CG GLU A 8 2.826 -0.575 10.045 1.00 0.00 C ATOM 112 CD GLU A 8 4.291 -0.993 9.911 1.00 0.00 C ATOM 113 OE1 GLU A 8 4.997 -0.277 9.220 1.00 0.00 O ATOM 114 OE2 GLU A 8 4.621 -2.004 10.508 1.00 0.00 O ATOM 0 H GLU A 8 0.673 0.888 6.691 1.00 0.00 H new ATOM 0 HA GLU A 8 3.276 0.798 8.016 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.015 -0.896 8.913 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.374 -1.860 8.369 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.759 0.488 10.278 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.357 -1.112 10.870 1.00 0.00 H new ATOM 121 N SER A 9 3.844 -1.275 6.425 1.00 0.00 N ATOM 122 CA SER A 9 4.276 -1.983 5.226 1.00 0.00 C ATOM 123 C SER A 9 3.400 -3.199 5.032 1.00 0.00 C ATOM 124 O SER A 9 3.084 -3.892 5.991 1.00 0.00 O ATOM 125 CB SER A 9 5.701 -2.421 5.431 1.00 0.00 C ATOM 126 OG SER A 9 6.113 -1.743 6.611 1.00 0.00 O ATOM 0 H SER A 9 4.413 -1.440 7.256 1.00 0.00 H new ATOM 0 HA SER A 9 4.201 -1.339 4.350 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.771 -3.502 5.549 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.326 -2.152 4.579 1.00 0.00 H new ATOM 0 HG SER A 9 7.042 -1.979 6.817 1.00 0.00 H new ATOM 132 N GLY A 10 3.073 -3.452 3.793 1.00 0.00 N ATOM 133 CA GLY A 10 2.105 -4.560 3.469 1.00 0.00 C ATOM 134 C GLY A 10 0.616 -4.464 3.172 1.00 0.00 C ATOM 135 O GLY A 10 0.012 -5.380 2.649 1.00 0.00 O ATOM 0 H GLY A 10 3.431 -2.943 2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.533 -5.062 2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.180 -5.253 4.307 1.00 0.00 H new ATOM 139 N GLN A 11 0.062 -3.339 3.540 1.00 0.00 N ATOM 140 CA GLN A 11 -1.392 -3.103 3.306 1.00 0.00 C ATOM 141 C GLN A 11 -1.761 -3.369 1.851 1.00 0.00 C ATOM 142 O GLN A 11 -0.969 -3.906 1.104 1.00 0.00 O ATOM 143 CB GLN A 11 -1.698 -1.644 3.639 1.00 0.00 C ATOM 144 CG GLN A 11 -2.731 -1.586 4.760 1.00 0.00 C ATOM 145 CD GLN A 11 -2.082 -2.042 6.069 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.393 -3.041 6.119 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.276 -1.338 7.151 1.00 0.00 N ATOM 0 H GLN A 11 0.556 -2.571 3.994 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.970 -3.779 3.936 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.786 -1.130 3.943 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.075 -1.129 2.755 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.114 -0.571 4.865 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.581 -2.225 4.520 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.853 -0.498 7.116 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.850 -1.628 8.031 1.00 0.00 H new ATOM 156 N ASN A 12 -2.962 -2.983 1.471 1.00 0.00 N ATOM 157 CA ASN A 12 -3.378 -3.239 0.066 1.00 0.00 C ATOM 158 C ASN A 12 -4.169 -2.099 -0.534 1.00 0.00 C ATOM 159 O ASN A 12 -3.617 -1.273 -1.226 1.00 0.00 O ATOM 160 CB ASN A 12 -4.206 -4.528 0.015 1.00 0.00 C ATOM 161 CG ASN A 12 -4.345 -4.985 -1.438 1.00 0.00 C ATOM 162 OD1 ASN A 12 -5.021 -4.363 -2.232 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.723 -6.065 -1.825 1.00 0.00 N ATOM 0 H ASN A 12 -3.649 -2.515 2.061 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.470 -3.338 -0.530 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.725 -5.306 0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -5.191 -4.358 0.450 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.806 -6.383 -2.791 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.154 -6.591 -1.162 1.00 0.00 H new ATOM 170 N LEU A 13 -5.419 -2.059 -0.283 1.00 0.00 N ATOM 171 CA LEU A 13 -6.213 -1.017 -0.940 1.00 0.00 C ATOM 172 C LEU A 13 -5.960 0.311 -0.282 1.00 0.00 C ATOM 173 O LEU A 13 -6.869 1.048 -0.025 1.00 0.00 O ATOM 174 CB LEU A 13 -7.701 -1.359 -0.841 1.00 0.00 C ATOM 175 CG LEU A 13 -8.026 -2.497 -1.816 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.485 -2.930 -1.625 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.838 -2.020 -3.267 1.00 0.00 C ATOM 0 H LEU A 13 -5.926 -2.689 0.338 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.923 -0.960 -1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.951 -1.655 0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.304 -0.481 -1.075 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.356 -3.333 -1.618 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.718 -3.739 -2.317 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.631 -3.275 -0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.144 -2.084 -1.820 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.071 -2.836 -3.951 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.504 -1.180 -3.463 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.805 -1.706 -3.416 1.00 0.00 H new ATOM 189 N CYS A 14 -4.710 0.594 -0.040 1.00 0.00 N ATOM 190 CA CYS A 14 -4.370 1.886 0.582 1.00 0.00 C ATOM 191 C CYS A 14 -3.692 2.766 -0.434 1.00 0.00 C ATOM 192 O CYS A 14 -3.831 2.567 -1.620 1.00 0.00 O ATOM 193 CB CYS A 14 -3.386 1.651 1.703 1.00 0.00 C ATOM 194 SG CYS A 14 -1.762 1.028 1.234 1.00 0.00 S ATOM 0 H CYS A 14 -3.919 -0.015 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.282 2.354 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.249 2.591 2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.831 0.946 2.405 1.00 0.00 H new ATOM 199 N LEU A 15 -2.960 3.719 0.063 1.00 0.00 N ATOM 200 CA LEU A 15 -2.244 4.656 -0.842 1.00 0.00 C ATOM 201 C LEU A 15 -0.764 4.656 -0.534 1.00 0.00 C ATOM 202 O LEU A 15 -0.363 4.817 0.601 1.00 0.00 O ATOM 203 CB LEU A 15 -2.802 6.046 -0.631 1.00 0.00 C ATOM 204 CG LEU A 15 -4.282 6.024 -1.000 1.00 0.00 C ATOM 205 CD1 LEU A 15 -5.040 6.988 -0.115 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.435 6.407 -2.460 1.00 0.00 C ATOM 0 H LEU A 15 -2.826 3.890 1.060 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.384 4.342 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.673 6.354 0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.267 6.769 -1.247 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.689 5.024 -0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.097 6.971 -0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.923 6.694 0.928 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.647 7.995 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.491 6.393 -2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.033 7.408 -2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.892 5.695 -3.082 1.00 0.00 H new ATOM 218 N CYS A 16 0.016 4.487 -1.560 1.00 0.00 N ATOM 219 CA CYS A 16 1.502 4.424 -1.354 1.00 0.00 C ATOM 220 C CYS A 16 2.222 5.516 -2.139 1.00 0.00 C ATOM 221 O CYS A 16 2.810 6.410 -1.563 1.00 0.00 O ATOM 222 CB CYS A 16 2.003 3.060 -1.818 1.00 0.00 C ATOM 223 SG CYS A 16 1.501 1.619 -0.841 1.00 0.00 S ATOM 0 H CYS A 16 -0.298 4.390 -2.526 1.00 0.00 H new ATOM 0 HA CYS A 16 1.712 4.575 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.666 2.907 -2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.092 3.090 -1.841 1.00 0.00 H new ATOM 228 N GLU A 17 2.166 5.429 -3.434 1.00 0.00 N ATOM 229 CA GLU A 17 2.882 6.442 -4.253 1.00 0.00 C ATOM 230 C GLU A 17 2.074 7.741 -4.341 1.00 0.00 C ATOM 231 O GLU A 17 1.329 7.949 -5.277 1.00 0.00 O ATOM 232 CB GLU A 17 3.087 5.887 -5.668 1.00 0.00 C ATOM 233 CG GLU A 17 4.363 5.041 -5.711 1.00 0.00 C ATOM 234 CD GLU A 17 5.532 5.915 -6.170 1.00 0.00 C ATOM 235 OE1 GLU A 17 6.098 6.561 -5.303 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.792 5.889 -7.361 1.00 0.00 O ATOM 0 H GLU A 17 1.663 4.712 -3.957 1.00 0.00 H new ATOM 0 HA GLU A 17 3.842 6.656 -3.783 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.228 5.282 -5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.158 6.706 -6.384 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.570 4.624 -4.725 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.233 4.200 -6.392 1.00 0.00 H new ATOM 243 N GLY A 18 2.240 8.588 -3.362 1.00 0.00 N ATOM 244 CA GLY A 18 1.505 9.885 -3.380 1.00 0.00 C ATOM 245 C GLY A 18 0.017 9.672 -3.084 1.00 0.00 C ATOM 246 O GLY A 18 -0.394 9.666 -1.940 1.00 0.00 O ATOM 0 H GLY A 18 2.848 8.440 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.934 10.561 -2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.622 10.361 -4.354 1.00 0.00 H new ATOM 250 N SER A 19 -0.758 9.509 -4.129 1.00 0.00 N ATOM 251 CA SER A 19 -2.221 9.319 -3.950 1.00 0.00 C ATOM 252 C SER A 19 -2.709 8.176 -4.793 1.00 0.00 C ATOM 253 O SER A 19 -3.888 7.893 -4.883 1.00 0.00 O ATOM 254 CB SER A 19 -2.898 10.584 -4.389 1.00 0.00 C ATOM 255 OG SER A 19 -3.775 10.178 -5.427 1.00 0.00 O ATOM 0 H SER A 19 -0.435 9.500 -5.096 1.00 0.00 H new ATOM 0 HA SER A 19 -2.444 9.094 -2.907 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.444 11.047 -3.567 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.175 11.318 -4.745 1.00 0.00 H new ATOM 0 HG SER A 19 -4.405 9.512 -5.081 1.00 0.00 H new ATOM 261 N ASN A 20 -1.790 7.569 -5.392 1.00 0.00 N ATOM 262 CA ASN A 20 -2.108 6.387 -6.239 1.00 0.00 C ATOM 263 C ASN A 20 -2.278 5.147 -5.356 1.00 0.00 C ATOM 264 O ASN A 20 -1.445 4.865 -4.509 1.00 0.00 O ATOM 265 CB ASN A 20 -0.963 6.159 -7.228 1.00 0.00 C ATOM 266 CG ASN A 20 -0.735 7.434 -8.042 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.329 7.633 -9.084 1.00 0.00 O ATOM 268 ND2 ASN A 20 0.113 8.322 -7.602 1.00 0.00 N ATOM 0 H ASN A 20 -0.802 7.821 -5.351 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.035 6.566 -6.783 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.053 5.889 -6.692 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.201 5.328 -7.892 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.275 9.179 -8.132 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.614 8.160 -6.728 1.00 0.00 H new ATOM 275 N VAL A 21 -3.354 4.436 -5.560 1.00 0.00 N ATOM 276 CA VAL A 21 -3.590 3.232 -4.735 1.00 0.00 C ATOM 277 C VAL A 21 -2.604 2.148 -5.087 1.00 0.00 C ATOM 278 O VAL A 21 -2.154 2.051 -6.212 1.00 0.00 O ATOM 279 CB VAL A 21 -5.023 2.727 -4.968 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.084 1.189 -4.944 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.916 3.247 -3.859 1.00 0.00 C ATOM 0 H VAL A 21 -4.070 4.639 -6.257 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.458 3.492 -3.685 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.353 3.083 -5.944 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.110 0.863 -5.112 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.443 0.787 -5.729 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.742 0.826 -3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.935 2.893 -4.016 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.551 2.885 -2.898 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.905 4.337 -3.864 1.00 0.00 H new ATOM 291 N CYS A 22 -2.277 1.352 -4.120 1.00 0.00 N ATOM 292 CA CYS A 22 -1.347 0.218 -4.414 1.00 0.00 C ATOM 293 C CYS A 22 -1.701 -0.991 -3.566 1.00 0.00 C ATOM 294 O CYS A 22 -1.592 -0.949 -2.359 1.00 0.00 O ATOM 295 CB CYS A 22 0.078 0.657 -4.116 1.00 0.00 C ATOM 296 SG CYS A 22 0.932 1.596 -5.407 1.00 0.00 S ATOM 0 H CYS A 22 -2.600 1.426 -3.155 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.438 -0.059 -5.464 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.064 1.262 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.668 -0.233 -3.897 1.00 0.00 H new ATOM 301 N GLY A 23 -2.101 -2.062 -4.209 1.00 0.00 N ATOM 302 CA GLY A 23 -2.499 -3.247 -3.417 1.00 0.00 C ATOM 303 C GLY A 23 -3.155 -4.322 -4.265 1.00 0.00 C ATOM 304 O GLY A 23 -2.623 -5.388 -4.434 1.00 0.00 O ATOM 0 H GLY A 23 -2.165 -2.159 -5.222 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.620 -3.663 -2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.188 -2.939 -2.630 1.00 0.00 H new ATOM 308 N GLN A 24 -4.321 -4.030 -4.755 1.00 0.00 N ATOM 309 CA GLN A 24 -5.038 -5.048 -5.543 1.00 0.00 C ATOM 310 C GLN A 24 -4.194 -5.514 -6.721 1.00 0.00 C ATOM 311 O GLN A 24 -3.947 -4.772 -7.651 1.00 0.00 O ATOM 312 CB GLN A 24 -6.357 -4.448 -6.033 1.00 0.00 C ATOM 313 CG GLN A 24 -7.077 -5.471 -6.908 1.00 0.00 C ATOM 314 CD GLN A 24 -8.557 -5.094 -7.015 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.945 -3.923 -6.589 1.00 0.00 O flip ATOM 316 NE2 GLN A 24 -9.373 -5.865 -7.483 1.00 0.00 N flip ATOM 0 H GLN A 24 -4.802 -3.137 -4.643 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.238 -5.918 -4.917 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.983 -4.172 -5.184 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.168 -3.536 -6.599 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.625 -5.501 -7.899 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.974 -6.468 -6.481 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.075 -6.781 -7.817 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.355 -5.595 -7.541 1.00 0.00 H new ATOM 325 N GLY A 25 -3.768 -6.746 -6.647 1.00 0.00 N ATOM 326 CA GLY A 25 -2.918 -7.301 -7.729 1.00 0.00 C ATOM 327 C GLY A 25 -1.449 -7.256 -7.313 1.00 0.00 C ATOM 328 O GLY A 25 -0.609 -7.894 -7.916 1.00 0.00 O ATOM 0 H GLY A 25 -3.974 -7.389 -5.882 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.213 -8.328 -7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.063 -6.730 -8.646 1.00 0.00 H new ATOM 332 N ASN A 26 -1.169 -6.502 -6.284 1.00 0.00 N ATOM 333 CA ASN A 26 0.246 -6.404 -5.814 1.00 0.00 C ATOM 334 C ASN A 26 0.318 -6.167 -4.301 1.00 0.00 C ATOM 335 O ASN A 26 -0.661 -6.316 -3.600 1.00 0.00 O ATOM 336 CB ASN A 26 0.905 -5.236 -6.528 1.00 0.00 C ATOM 337 CG ASN A 26 0.992 -5.526 -8.032 1.00 0.00 C ATOM 338 OD1 ASN A 26 2.030 -5.873 -8.556 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.080 -5.384 -8.762 1.00 0.00 N ATOM 0 H ASN A 26 -1.848 -5.956 -5.754 1.00 0.00 H new ATOM 0 HA ASN A 26 0.756 -7.342 -6.035 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.333 -4.324 -6.357 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.903 -5.067 -6.123 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.041 -5.564 -9.765 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.957 -5.093 -8.330 1.00 0.00 H new ATOM 346 N LYS A 27 1.492 -5.819 -3.830 1.00 0.00 N ATOM 347 CA LYS A 27 1.650 -5.527 -2.377 1.00 0.00 C ATOM 348 C LYS A 27 2.462 -4.248 -2.217 1.00 0.00 C ATOM 349 O LYS A 27 3.068 -3.787 -3.162 1.00 0.00 O ATOM 350 CB LYS A 27 2.394 -6.698 -1.717 1.00 0.00 C ATOM 351 CG LYS A 27 2.911 -6.283 -0.333 1.00 0.00 C ATOM 352 CD LYS A 27 3.345 -7.537 0.432 1.00 0.00 C ATOM 353 CE LYS A 27 3.767 -7.143 1.850 1.00 0.00 C ATOM 354 NZ LYS A 27 2.805 -7.691 2.848 1.00 0.00 N ATOM 0 H LYS A 27 2.341 -5.726 -4.388 1.00 0.00 H new ATOM 0 HA LYS A 27 0.675 -5.400 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.727 -7.555 -1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.227 -7.010 -2.346 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.750 -5.595 -0.435 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.132 -5.756 0.218 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.526 -8.255 0.470 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.172 -8.024 -0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.769 -7.519 2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.811 -6.057 1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.104 -7.416 3.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.855 -7.312 2.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.784 -8.728 2.777 1.00 0.00 H new ATOM 368 N CYS A 28 2.443 -3.687 -1.040 1.00 0.00 N ATOM 369 CA CYS A 28 3.255 -2.461 -0.815 1.00 0.00 C ATOM 370 C CYS A 28 4.131 -2.622 0.378 1.00 0.00 C ATOM 371 O CYS A 28 3.924 -3.459 1.222 1.00 0.00 O ATOM 372 CB CYS A 28 2.370 -1.269 -0.560 1.00 0.00 C ATOM 373 SG CYS A 28 2.311 0.041 -1.810 1.00 0.00 S ATOM 0 H CYS A 28 1.909 -4.018 -0.236 1.00 0.00 H new ATOM 0 HA CYS A 28 3.853 -2.306 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.354 -1.635 -0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.684 -0.817 0.381 1.00 0.00 H new ATOM 378 N ILE A 29 5.095 -1.818 0.393 1.00 0.00 N ATOM 379 CA ILE A 29 6.044 -1.802 1.540 1.00 0.00 C ATOM 380 C ILE A 29 6.390 -0.356 1.901 1.00 0.00 C ATOM 381 O ILE A 29 6.807 0.408 1.051 1.00 0.00 O ATOM 382 CB ILE A 29 7.328 -2.524 1.146 1.00 0.00 C ATOM 383 CG1 ILE A 29 7.038 -3.859 0.399 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.164 -2.803 2.406 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.527 -4.938 1.368 1.00 0.00 C ATOM 0 H ILE A 29 5.297 -1.142 -0.344 1.00 0.00 H new ATOM 0 HA ILE A 29 5.581 -2.298 2.393 1.00 0.00 H new ATOM 0 HB ILE A 29 7.881 -1.879 0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.298 -3.688 -0.383 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.946 -4.208 -0.093 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.082 -3.319 2.126 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.412 -1.861 2.894 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.591 -3.427 3.092 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.333 -5.859 0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.279 -5.125 2.134 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.606 -4.596 1.840 1.00 0.00 H new ATOM 397 N LEU A 30 6.220 0.003 3.152 1.00 0.00 N ATOM 398 CA LEU A 30 6.571 1.403 3.541 1.00 0.00 C ATOM 399 C LEU A 30 8.072 1.545 3.697 1.00 0.00 C ATOM 400 O LEU A 30 8.694 0.822 4.452 1.00 0.00 O ATOM 401 CB LEU A 30 5.923 1.789 4.887 1.00 0.00 C ATOM 402 CG LEU A 30 4.399 1.989 4.760 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.893 2.625 6.053 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.039 2.925 3.596 1.00 0.00 C ATOM 0 H LEU A 30 5.864 -0.593 3.899 1.00 0.00 H new ATOM 0 HA LEU A 30 6.201 2.057 2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.126 1.011 5.623 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.379 2.707 5.259 1.00 0.00 H new ATOM 0 HG LEU A 30 3.941 1.018 4.574 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.816 2.776 5.987 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.116 1.968 6.893 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.386 3.586 6.203 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.956 3.039 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.499 3.900 3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.406 2.501 2.661 1.00 0.00 H new ATOM 490 N ASN A 37 7.665 5.142 0.741 1.00 0.00 N ATOM 491 CA ASN A 37 6.738 4.060 0.322 1.00 0.00 C ATOM 492 C ASN A 37 7.082 3.530 -1.060 1.00 0.00 C ATOM 493 O ASN A 37 7.711 4.201 -1.854 1.00 0.00 O ATOM 494 CB ASN A 37 5.314 4.635 0.258 1.00 0.00 C ATOM 495 CG ASN A 37 5.202 5.840 1.193 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.865 5.918 2.209 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.370 6.800 0.889 1.00 0.00 N ATOM 0 HA ASN A 37 6.820 3.247 1.043 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.077 4.932 -0.764 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.590 3.872 0.544 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.279 7.610 1.503 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.811 6.740 0.038 1.00 0.00 H new ATOM 504 N GLN A 38 6.658 2.326 -1.316 1.00 0.00 N ATOM 505 CA GLN A 38 6.852 1.753 -2.657 1.00 0.00 C ATOM 506 C GLN A 38 5.865 0.618 -2.865 1.00 0.00 C ATOM 507 O GLN A 38 5.439 -0.015 -1.919 1.00 0.00 O ATOM 508 CB GLN A 38 8.274 1.232 -2.821 1.00 0.00 C ATOM 509 CG GLN A 38 8.427 0.660 -4.238 1.00 0.00 C ATOM 510 CD GLN A 38 9.846 0.936 -4.742 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.052 1.723 -5.645 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.850 0.316 -4.185 1.00 0.00 N ATOM 0 H GLN A 38 6.185 1.719 -0.647 1.00 0.00 H new ATOM 0 HA GLN A 38 6.683 2.533 -3.400 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.992 2.036 -2.658 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.483 0.462 -2.078 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.232 -0.412 -4.233 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.696 1.114 -4.907 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.684 -0.346 -3.427 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.801 0.493 -4.508 1.00 0.00 H new ATOM 521 N CYS A 39 5.527 0.384 -4.096 1.00 0.00 N ATOM 522 CA CYS A 39 4.520 -0.663 -4.396 1.00 0.00 C ATOM 523 C CYS A 39 5.137 -1.845 -5.121 1.00 0.00 C ATOM 524 O CYS A 39 5.561 -1.717 -6.252 1.00 0.00 O ATOM 525 CB CYS A 39 3.473 -0.043 -5.289 1.00 0.00 C ATOM 526 SG CYS A 39 2.869 1.598 -4.840 1.00 0.00 S ATOM 0 H CYS A 39 5.904 0.872 -4.908 1.00 0.00 H new ATOM 0 HA CYS A 39 4.097 -1.028 -3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.880 0.012 -6.299 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.618 -0.719 -5.326 1.00 0.00 H new ATOM 531 N VAL A 40 5.181 -2.977 -4.453 1.00 0.00 N ATOM 532 CA VAL A 40 5.736 -4.199 -5.135 1.00 0.00 C ATOM 533 C VAL A 40 4.757 -5.356 -5.148 1.00 0.00 C ATOM 534 O VAL A 40 4.059 -5.626 -4.196 1.00 0.00 O ATOM 535 CB VAL A 40 6.989 -4.639 -4.432 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.768 -4.517 -2.930 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.312 -6.095 -4.785 1.00 0.00 C ATOM 0 H VAL A 40 4.867 -3.109 -3.492 1.00 0.00 H new ATOM 0 HA VAL A 40 5.941 -3.922 -6.169 1.00 0.00 H new ATOM 0 HB VAL A 40 7.824 -4.012 -4.745 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.668 -4.833 -2.403 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.545 -3.480 -2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.933 -5.151 -2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.222 -6.401 -4.269 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.486 -6.736 -4.476 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.458 -6.185 -5.862 1.00 0.00 H new ATOM 547 N THR A 41 4.766 -6.018 -6.247 1.00 0.00 N ATOM 548 CA THR A 41 3.889 -7.208 -6.433 1.00 0.00 C ATOM 549 C THR A 41 3.855 -8.074 -5.173 1.00 0.00 C ATOM 550 O THR A 41 4.751 -8.029 -4.355 1.00 0.00 O ATOM 551 CB THR A 41 4.426 -8.040 -7.600 1.00 0.00 C ATOM 552 OG1 THR A 41 3.384 -8.956 -7.907 1.00 0.00 O ATOM 553 CG2 THR A 41 5.605 -8.913 -7.169 1.00 0.00 C ATOM 0 H THR A 41 5.352 -5.790 -7.050 1.00 0.00 H new ATOM 0 HA THR A 41 2.875 -6.864 -6.639 1.00 0.00 H new ATOM 0 HB THR A 41 4.733 -7.381 -8.412 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.660 -9.527 -8.655 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.961 -9.490 -8.022 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.410 -8.279 -6.798 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.285 -9.593 -6.379 1.00 0.00 H new ATOM 561 N GLY A 42 2.813 -8.849 -5.049 1.00 0.00 N ATOM 562 CA GLY A 42 2.692 -9.739 -3.860 1.00 0.00 C ATOM 563 C GLY A 42 1.449 -10.254 -3.133 1.00 0.00 C ATOM 564 O GLY A 42 0.616 -10.918 -3.717 1.00 0.00 O ATOM 0 H GLY A 42 2.043 -8.905 -5.716 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.239 -10.640 -4.137 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.274 -9.239 -3.085 1.00 0.00 H new ATOM 568 N GLU A 43 1.348 -9.935 -1.872 1.00 0.00 N ATOM 569 CA GLU A 43 0.156 -10.383 -1.098 1.00 0.00 C ATOM 570 C GLU A 43 -0.092 -9.434 0.075 1.00 0.00 C ATOM 571 O GLU A 43 0.610 -9.475 1.067 1.00 0.00 O ATOM 572 CB GLU A 43 0.406 -11.794 -0.562 1.00 0.00 C ATOM 573 CG GLU A 43 -0.919 -12.565 -0.515 1.00 0.00 C ATOM 574 CD GLU A 43 -1.163 -13.233 -1.870 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.561 -12.762 -2.821 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.936 -14.177 -1.877 1.00 0.00 O ATOM 0 H GLU A 43 2.032 -9.389 -1.348 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.717 -10.382 -1.750 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.120 -12.315 -1.199 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.845 -11.744 0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.888 -13.317 0.274 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.739 -11.887 -0.278 1.00 0.00 H new ATOM 583 N GLY A 44 -1.090 -8.598 -0.067 1.00 0.00 N ATOM 584 CA GLY A 44 -1.403 -7.621 1.020 1.00 0.00 C ATOM 585 C GLY A 44 -2.883 -7.690 1.399 1.00 0.00 C ATOM 586 O GLY A 44 -3.635 -8.470 0.844 1.00 0.00 O ATOM 0 H GLY A 44 -1.699 -8.550 -0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.788 -7.833 1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.153 -6.612 0.692 1.00 0.00 H new ATOM 590 N THR A 45 -3.264 -6.873 2.346 1.00 0.00 N ATOM 591 CA THR A 45 -4.688 -6.855 2.802 1.00 0.00 C ATOM 592 C THR A 45 -5.200 -5.391 2.824 1.00 0.00 C ATOM 593 O THR A 45 -4.418 -4.472 2.973 1.00 0.00 O ATOM 594 CB THR A 45 -4.732 -7.474 4.210 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.782 -8.424 4.170 1.00 0.00 O ATOM 596 CG2 THR A 45 -5.145 -6.465 5.294 1.00 0.00 C ATOM 0 H THR A 45 -2.649 -6.215 2.825 1.00 0.00 H new ATOM 0 HA THR A 45 -5.328 -7.426 2.129 1.00 0.00 H new ATOM 0 HB THR A 45 -3.743 -7.865 4.450 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.862 -8.860 5.044 1.00 0.00 H new ATOM 0 HG21 THR A 45 -5.158 -6.959 6.265 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.431 -5.642 5.316 1.00 0.00 H new ATOM 0 HG23 THR A 45 -6.139 -6.078 5.071 1.00 0.00 H new ATOM 604 N PRO A 46 -6.503 -5.198 2.673 1.00 0.00 N ATOM 605 CA PRO A 46 -7.077 -3.847 2.685 1.00 0.00 C ATOM 606 C PRO A 46 -6.643 -3.090 3.949 1.00 0.00 C ATOM 607 O PRO A 46 -6.168 -3.688 4.893 1.00 0.00 O ATOM 608 CB PRO A 46 -8.599 -4.066 2.698 1.00 0.00 C ATOM 609 CG PRO A 46 -8.849 -5.601 2.608 1.00 0.00 C ATOM 610 CD PRO A 46 -7.485 -6.284 2.521 1.00 0.00 C ATOM 0 HA PRO A 46 -6.749 -3.255 1.830 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.038 -3.658 3.609 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.068 -3.551 1.860 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.398 -5.952 3.482 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.454 -5.840 1.734 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.369 -7.033 3.304 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.361 -6.797 1.567 1.00 0.00 H new ATOM 618 N GLU A 47 -6.803 -1.791 3.946 1.00 0.00 N ATOM 619 CA GLU A 47 -6.384 -1.011 5.144 1.00 0.00 C ATOM 620 C GLU A 47 -7.426 -1.190 6.276 1.00 0.00 C ATOM 621 O GLU A 47 -8.574 -1.494 6.014 1.00 0.00 O ATOM 622 CB GLU A 47 -6.228 0.480 4.790 1.00 0.00 C ATOM 623 CG GLU A 47 -6.448 0.689 3.302 1.00 0.00 C ATOM 624 CD GLU A 47 -7.942 0.531 2.980 1.00 0.00 C ATOM 625 OE1 GLU A 47 -8.687 0.371 3.930 1.00 0.00 O ATOM 626 OE2 GLU A 47 -8.251 0.575 1.801 1.00 0.00 O ATOM 0 H GLU A 47 -7.199 -1.247 3.179 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.419 -1.383 5.487 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.944 1.074 5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.233 0.826 5.071 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.104 1.681 3.008 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.863 -0.033 2.732 1.00 0.00 H new