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 168:sc= 0.244 USER MOD Single : A 7 THR OG1 : rot -51:sc= 1.12 USER MOD Single : A 9 SER OG : rot 180:sc= 0.131 USER MOD Single : A 11 GLN :FLIP amide:sc= -2.01 F(o=-4!,f=-2) USER MOD Single : A 12 ASN : amide:sc= -3.44! C(o=-3.4!,f=-6.7!) USER MOD Single : A 19 SER OG : rot 59:sc= 0.935 USER MOD Single : A 20 ASN : amide:sc= -0.201 K(o=-0.2,f=-2!) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 26 ASN : amide:sc= -1.21 K(o=-1.2,f=-5.3!) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= -0.295 (180deg=-0.956) USER MOD Single : A 37 ASN : amide:sc= -0.973! C(o=-0.97!,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= -0.0932 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.484 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -13.669 4.710 -2.317 1.00 0.00 N ATOM 20 CA VAL A 2 -12.239 5.071 -2.372 1.00 0.00 C ATOM 21 C VAL A 2 -11.513 4.401 -1.215 1.00 0.00 C ATOM 22 O VAL A 2 -12.022 3.464 -0.632 1.00 0.00 O ATOM 23 CB VAL A 2 -12.128 6.585 -2.243 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.927 7.083 -3.056 1.00 0.00 C ATOM 25 CG2 VAL A 2 -13.404 7.227 -2.788 1.00 0.00 C ATOM 0 HA VAL A 2 -11.793 4.742 -3.311 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.994 6.854 -1.195 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.849 8.166 -2.963 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.015 6.620 -2.679 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.062 6.818 -4.105 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.332 8.311 -2.699 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.528 6.956 -3.836 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.262 6.872 -2.217 1.00 0.00 H new ATOM 35 N TYR A 3 -10.342 4.877 -0.907 1.00 0.00 N ATOM 36 CA TYR A 3 -9.594 4.265 0.219 1.00 0.00 C ATOM 37 C TYR A 3 -8.827 5.309 1.014 1.00 0.00 C ATOM 38 O TYR A 3 -8.878 6.488 0.725 1.00 0.00 O ATOM 39 CB TYR A 3 -8.620 3.245 -0.346 1.00 0.00 C ATOM 40 CG TYR A 3 -9.425 2.155 -1.057 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.067 1.179 -0.325 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.559 2.158 -2.431 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.834 0.220 -0.953 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.327 1.197 -3.060 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.970 0.221 -2.324 1.00 0.00 C ATOM 46 OH TYR A 3 -11.745 -0.734 -2.951 1.00 0.00 O ATOM 0 H TYR A 3 -9.876 5.652 -1.379 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.306 3.790 0.894 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.931 3.723 -1.042 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.017 2.812 0.453 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.968 1.165 0.750 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.061 2.916 -3.017 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.332 -0.537 -0.366 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.425 1.209 -4.135 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.730 -0.583 -3.919 1.00 0.00 H new ATOM 56 N THR A 4 -8.127 4.835 2.004 1.00 0.00 N ATOM 57 CA THR A 4 -7.343 5.747 2.870 1.00 0.00 C ATOM 58 C THR A 4 -5.873 5.529 2.604 1.00 0.00 C ATOM 59 O THR A 4 -5.517 4.728 1.777 1.00 0.00 O ATOM 60 CB THR A 4 -7.647 5.405 4.330 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.630 3.987 4.385 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.070 5.795 4.695 1.00 0.00 C ATOM 0 H THR A 4 -8.066 3.847 2.250 1.00 0.00 H new ATOM 0 HA THR A 4 -7.603 6.786 2.665 1.00 0.00 H new ATOM 0 HB THR A 4 -6.940 5.911 4.988 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.630 3.696 5.321 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.261 5.541 5.738 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.201 6.868 4.553 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.770 5.256 4.057 1.00 0.00 H new ATOM 70 N ASP A 5 -5.042 6.243 3.286 1.00 0.00 N ATOM 71 CA ASP A 5 -3.607 6.015 3.093 1.00 0.00 C ATOM 72 C ASP A 5 -3.139 4.924 4.040 1.00 0.00 C ATOM 73 O ASP A 5 -3.697 4.733 5.103 1.00 0.00 O ATOM 74 CB ASP A 5 -2.858 7.292 3.405 1.00 0.00 C ATOM 75 CG ASP A 5 -3.762 8.493 3.127 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.719 8.634 3.872 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.447 9.202 2.187 1.00 0.00 O ATOM 0 H ASP A 5 -5.293 6.966 3.960 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.419 5.714 2.063 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.541 7.295 4.448 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.955 7.354 2.798 1.00 0.00 H new ATOM 82 N CYS A 6 -2.130 4.236 3.640 1.00 0.00 N ATOM 83 CA CYS A 6 -1.589 3.167 4.509 1.00 0.00 C ATOM 84 C CYS A 6 -0.875 3.769 5.691 1.00 0.00 C ATOM 85 O CYS A 6 -0.825 4.970 5.863 1.00 0.00 O ATOM 86 CB CYS A 6 -0.558 2.355 3.721 1.00 0.00 C ATOM 87 SG CYS A 6 -1.038 0.728 3.115 1.00 0.00 S ATOM 0 H CYS A 6 -1.650 4.362 2.749 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.416 2.541 4.845 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.249 2.952 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.320 2.229 4.354 1.00 0.00 H new ATOM 92 N THR A 7 -0.342 2.912 6.477 1.00 0.00 N ATOM 93 CA THR A 7 0.419 3.377 7.667 1.00 0.00 C ATOM 94 C THR A 7 1.389 2.306 8.117 1.00 0.00 C ATOM 95 O THR A 7 1.884 2.323 9.227 1.00 0.00 O ATOM 96 CB THR A 7 -0.554 3.708 8.799 1.00 0.00 C ATOM 97 OG1 THR A 7 0.253 4.254 9.832 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.160 2.437 9.399 1.00 0.00 C ATOM 0 H THR A 7 -0.392 1.900 6.359 1.00 0.00 H new ATOM 0 HA THR A 7 0.983 4.271 7.403 1.00 0.00 H new ATOM 0 HB THR A 7 -1.347 4.357 8.427 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.008 3.655 10.008 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.847 2.705 10.201 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.700 1.891 8.625 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.364 1.808 9.798 1.00 0.00 H new ATOM 106 N GLU A 8 1.638 1.402 7.239 1.00 0.00 N ATOM 107 CA GLU A 8 2.585 0.308 7.552 1.00 0.00 C ATOM 108 C GLU A 8 2.991 -0.417 6.270 1.00 0.00 C ATOM 109 O GLU A 8 2.412 -0.202 5.225 1.00 0.00 O ATOM 110 CB GLU A 8 1.934 -0.648 8.578 1.00 0.00 C ATOM 111 CG GLU A 8 1.435 -1.941 7.917 1.00 0.00 C ATOM 112 CD GLU A 8 0.459 -1.612 6.787 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.194 -0.433 6.623 1.00 0.00 O ATOM 114 OE2 GLU A 8 0.031 -2.562 6.155 1.00 0.00 O ATOM 0 H GLU A 8 1.226 1.367 6.307 1.00 0.00 H new ATOM 0 HA GLU A 8 3.495 0.713 7.995 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.657 -0.893 9.356 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.100 -0.144 9.066 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.280 -2.507 7.525 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.945 -2.572 8.659 1.00 0.00 H new ATOM 121 N SER A 9 3.980 -1.261 6.370 1.00 0.00 N ATOM 122 CA SER A 9 4.426 -1.980 5.182 1.00 0.00 C ATOM 123 C SER A 9 3.554 -3.196 4.992 1.00 0.00 C ATOM 124 O SER A 9 3.264 -3.906 5.943 1.00 0.00 O ATOM 125 CB SER A 9 5.845 -2.421 5.394 1.00 0.00 C ATOM 126 OG SER A 9 6.257 -1.737 6.567 1.00 0.00 O ATOM 0 H SER A 9 4.488 -1.473 7.229 1.00 0.00 H new ATOM 0 HA SER A 9 4.361 -1.338 4.304 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.910 -3.502 5.521 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.473 -2.162 4.542 1.00 0.00 H new ATOM 0 HG SER A 9 7.184 -1.976 6.776 1.00 0.00 H new ATOM 132 N GLY A 10 3.206 -3.437 3.766 1.00 0.00 N ATOM 133 CA GLY A 10 2.248 -4.552 3.464 1.00 0.00 C ATOM 134 C GLY A 10 0.771 -4.507 3.086 1.00 0.00 C ATOM 135 O GLY A 10 0.305 -5.309 2.309 1.00 0.00 O ATOM 0 H GLY A 10 3.537 -2.917 2.954 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.720 -5.105 2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.284 -5.189 4.347 1.00 0.00 H new ATOM 139 N GLN A 11 0.065 -3.560 3.653 1.00 0.00 N ATOM 140 CA GLN A 11 -1.399 -3.447 3.339 1.00 0.00 C ATOM 141 C GLN A 11 -1.600 -3.340 1.828 1.00 0.00 C ATOM 142 O GLN A 11 -0.664 -3.538 1.077 1.00 0.00 O ATOM 143 CB GLN A 11 -1.970 -2.220 4.043 1.00 0.00 C ATOM 144 CG GLN A 11 -2.820 -2.687 5.230 1.00 0.00 C ATOM 145 CD GLN A 11 -3.143 -1.496 6.129 1.00 0.00 C ATOM 146 OE1 GLN A 11 -2.498 -0.379 5.957 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -3.992 -1.572 6.994 1.00 0.00 N flip ATOM 0 H GLN A 11 0.429 -2.869 4.310 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.921 -4.336 3.693 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.164 -1.572 4.387 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.576 -1.635 3.351 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.742 -3.146 4.872 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.284 -3.448 5.797 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.501 -2.445 7.134 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.196 -0.763 7.581 1.00 0.00 H new ATOM 156 N ASN A 12 -2.810 -3.032 1.396 1.00 0.00 N ATOM 157 CA ASN A 12 -3.045 -3.008 -0.083 1.00 0.00 C ATOM 158 C ASN A 12 -3.956 -1.903 -0.557 1.00 0.00 C ATOM 159 O ASN A 12 -3.526 -1.033 -1.276 1.00 0.00 O ATOM 160 CB ASN A 12 -3.635 -4.361 -0.492 1.00 0.00 C ATOM 161 CG ASN A 12 -2.501 -5.280 -0.936 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.365 -5.097 -0.562 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.766 -6.279 -1.731 1.00 0.00 N ATOM 0 H ASN A 12 -3.613 -2.805 1.982 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.081 -2.815 -0.554 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.175 -4.805 0.344 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.353 -4.230 -1.301 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.017 -6.902 -2.035 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.722 -6.438 -2.049 1.00 0.00 H new ATOM 170 N LEU A 13 -5.174 -1.954 -0.207 1.00 0.00 N ATOM 171 CA LEU A 13 -6.081 -0.931 -0.746 1.00 0.00 C ATOM 172 C LEU A 13 -5.862 0.389 -0.039 1.00 0.00 C ATOM 173 O LEU A 13 -6.773 0.958 0.506 1.00 0.00 O ATOM 174 CB LEU A 13 -7.538 -1.382 -0.602 1.00 0.00 C ATOM 175 CG LEU A 13 -7.807 -2.519 -1.600 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.913 -3.429 -1.063 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.264 -1.924 -2.937 1.00 0.00 C ATOM 0 H LEU A 13 -5.590 -2.643 0.419 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.865 -0.796 -1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.729 -1.721 0.416 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.212 -0.547 -0.792 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.892 -3.095 -1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.100 -4.233 -1.774 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.603 -3.854 -0.108 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.825 -2.849 -0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.455 -2.729 -3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.177 -1.348 -2.786 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.485 -1.271 -3.330 1.00 0.00 H new ATOM 189 N CYS A 14 -4.626 0.825 -0.037 1.00 0.00 N ATOM 190 CA CYS A 14 -4.305 2.147 0.539 1.00 0.00 C ATOM 191 C CYS A 14 -3.580 2.997 -0.485 1.00 0.00 C ATOM 192 O CYS A 14 -3.615 2.714 -1.662 1.00 0.00 O ATOM 193 CB CYS A 14 -3.346 1.939 1.683 1.00 0.00 C ATOM 194 SG CYS A 14 -1.796 1.111 1.301 1.00 0.00 S ATOM 0 H CYS A 14 -3.829 0.312 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.228 2.633 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.114 2.913 2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.857 1.364 2.455 1.00 0.00 H new ATOM 199 N LEU A 15 -2.903 4.010 0.006 1.00 0.00 N ATOM 200 CA LEU A 15 -2.123 4.895 -0.896 1.00 0.00 C ATOM 201 C LEU A 15 -0.655 4.832 -0.545 1.00 0.00 C ATOM 202 O LEU A 15 -0.283 5.038 0.595 1.00 0.00 O ATOM 203 CB LEU A 15 -2.598 6.324 -0.737 1.00 0.00 C ATOM 204 CG LEU A 15 -4.099 6.337 -0.902 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.615 7.755 -0.733 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.464 5.818 -2.283 1.00 0.00 C ATOM 0 H LEU A 15 -2.862 4.256 0.995 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.267 4.562 -1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.319 6.712 0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.127 6.967 -1.480 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.554 5.696 -0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.698 7.765 -0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.356 8.120 0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.162 8.399 -1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.548 5.828 -2.401 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.011 6.455 -3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.096 4.798 -2.398 1.00 0.00 H new ATOM 218 N CYS A 16 0.151 4.552 -1.524 1.00 0.00 N ATOM 219 CA CYS A 16 1.626 4.476 -1.253 1.00 0.00 C ATOM 220 C CYS A 16 2.369 5.632 -1.916 1.00 0.00 C ATOM 221 O CYS A 16 2.943 6.466 -1.245 1.00 0.00 O ATOM 222 CB CYS A 16 2.168 3.164 -1.787 1.00 0.00 C ATOM 223 SG CYS A 16 2.313 1.804 -0.606 1.00 0.00 S ATOM 0 H CYS A 16 -0.131 4.374 -2.488 1.00 0.00 H new ATOM 0 HA CYS A 16 1.780 4.539 -0.176 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.525 2.838 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.154 3.351 -2.213 1.00 0.00 H new ATOM 228 N GLU A 17 2.345 5.662 -3.214 1.00 0.00 N ATOM 229 CA GLU A 17 3.070 6.747 -3.924 1.00 0.00 C ATOM 230 C GLU A 17 2.157 7.954 -4.141 1.00 0.00 C ATOM 231 O GLU A 17 1.440 8.033 -5.120 1.00 0.00 O ATOM 232 CB GLU A 17 3.551 6.210 -5.276 1.00 0.00 C ATOM 233 CG GLU A 17 5.078 6.047 -5.248 1.00 0.00 C ATOM 234 CD GLU A 17 5.485 5.149 -4.074 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.166 3.975 -4.153 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.094 5.690 -3.164 1.00 0.00 O ATOM 0 H GLU A 17 1.861 4.991 -3.810 1.00 0.00 H new ATOM 0 HA GLU A 17 3.920 7.068 -3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.076 5.252 -5.489 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.262 6.893 -6.074 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.423 5.613 -6.186 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.555 7.023 -5.154 1.00 0.00 H new ATOM 243 N GLY A 18 2.200 8.870 -3.208 1.00 0.00 N ATOM 244 CA GLY A 18 1.371 10.100 -3.342 1.00 0.00 C ATOM 245 C GLY A 18 -0.105 9.804 -3.066 1.00 0.00 C ATOM 246 O GLY A 18 -0.503 9.617 -1.931 1.00 0.00 O ATOM 0 H GLY A 18 2.771 8.818 -2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.728 10.860 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.481 10.509 -4.346 1.00 0.00 H new ATOM 250 N SER A 19 -0.882 9.767 -4.120 1.00 0.00 N ATOM 251 CA SER A 19 -2.336 9.525 -3.970 1.00 0.00 C ATOM 252 C SER A 19 -2.739 8.319 -4.762 1.00 0.00 C ATOM 253 O SER A 19 -3.894 7.951 -4.846 1.00 0.00 O ATOM 254 CB SER A 19 -3.057 10.730 -4.501 1.00 0.00 C ATOM 255 OG SER A 19 -3.905 10.218 -5.515 1.00 0.00 O ATOM 0 H SER A 19 -0.563 9.896 -5.080 1.00 0.00 H new ATOM 0 HA SER A 19 -2.583 9.354 -2.922 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.630 11.227 -3.718 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.359 11.466 -4.901 1.00 0.00 H new ATOM 0 HG SER A 19 -4.509 9.549 -5.130 1.00 0.00 H new ATOM 261 N ASN A 20 -1.768 7.741 -5.317 1.00 0.00 N ATOM 262 CA ASN A 20 -1.993 6.524 -6.148 1.00 0.00 C ATOM 263 C ASN A 20 -2.217 5.299 -5.259 1.00 0.00 C ATOM 264 O ASN A 20 -1.542 5.112 -4.260 1.00 0.00 O ATOM 265 CB ASN A 20 -0.757 6.282 -7.022 1.00 0.00 C ATOM 266 CG ASN A 20 -0.886 7.056 -8.341 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.972 7.333 -8.814 1.00 0.00 O ATOM 268 ND2 ASN A 20 0.200 7.417 -8.967 1.00 0.00 N ATOM 0 H ASN A 20 -0.796 8.043 -5.247 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.877 6.679 -6.767 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.141 6.599 -6.492 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.648 5.217 -7.225 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.135 7.928 -9.847 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.114 7.188 -8.576 1.00 0.00 H new ATOM 275 N VAL A 21 -3.167 4.488 -5.643 1.00 0.00 N ATOM 276 CA VAL A 21 -3.452 3.277 -4.849 1.00 0.00 C ATOM 277 C VAL A 21 -2.474 2.170 -5.204 1.00 0.00 C ATOM 278 O VAL A 21 -2.038 2.054 -6.332 1.00 0.00 O ATOM 279 CB VAL A 21 -4.889 2.798 -5.151 1.00 0.00 C ATOM 280 CG1 VAL A 21 -4.984 1.266 -5.056 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.867 3.387 -4.142 1.00 0.00 C ATOM 0 H VAL A 21 -3.751 4.618 -6.469 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.350 3.516 -3.790 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.138 3.127 -6.160 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.005 0.951 -5.272 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.304 0.814 -5.778 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.711 0.946 -4.050 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.875 3.040 -4.368 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.590 3.067 -3.137 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.836 4.475 -4.198 1.00 0.00 H new ATOM 291 N CYS A 22 -2.152 1.378 -4.233 1.00 0.00 N ATOM 292 CA CYS A 22 -1.238 0.222 -4.512 1.00 0.00 C ATOM 293 C CYS A 22 -1.654 -0.961 -3.661 1.00 0.00 C ATOM 294 O CYS A 22 -1.530 -0.914 -2.458 1.00 0.00 O ATOM 295 CB CYS A 22 0.187 0.605 -4.146 1.00 0.00 C ATOM 296 SG CYS A 22 1.131 1.599 -5.332 1.00 0.00 S ATOM 0 H CYS A 22 -2.470 1.468 -3.268 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.295 -0.037 -5.569 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.155 1.151 -3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.743 -0.314 -3.963 1.00 0.00 H new ATOM 301 N GLY A 23 -2.115 -2.018 -4.279 1.00 0.00 N ATOM 302 CA GLY A 23 -2.588 -3.139 -3.438 1.00 0.00 C ATOM 303 C GLY A 23 -3.099 -4.322 -4.240 1.00 0.00 C ATOM 304 O GLY A 23 -2.369 -5.246 -4.515 1.00 0.00 O ATOM 0 H GLY A 23 -2.181 -2.146 -5.289 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.772 -3.471 -2.796 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.384 -2.782 -2.784 1.00 0.00 H new ATOM 308 N GLN A 24 -4.361 -4.279 -4.570 1.00 0.00 N ATOM 309 CA GLN A 24 -4.981 -5.427 -5.276 1.00 0.00 C ATOM 310 C GLN A 24 -4.070 -5.979 -6.356 1.00 0.00 C ATOM 311 O GLN A 24 -3.559 -5.256 -7.187 1.00 0.00 O ATOM 312 CB GLN A 24 -6.312 -4.979 -5.889 1.00 0.00 C ATOM 313 CG GLN A 24 -7.075 -6.206 -6.405 1.00 0.00 C ATOM 314 CD GLN A 24 -7.344 -6.049 -7.904 1.00 0.00 C ATOM 315 OE1 GLN A 24 -6.435 -5.918 -8.699 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.578 -6.058 -8.330 1.00 0.00 N ATOM 0 H GLN A 24 -4.987 -3.496 -4.379 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.151 -6.225 -4.553 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.909 -4.453 -5.144 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.132 -4.280 -6.705 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.496 -7.111 -6.222 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.016 -6.315 -5.866 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.346 -6.168 -7.667 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.775 -5.955 -9.326 1.00 0.00 H new ATOM 325 N GLY A 25 -3.892 -7.269 -6.316 1.00 0.00 N ATOM 326 CA GLY A 25 -3.008 -7.918 -7.306 1.00 0.00 C ATOM 327 C GLY A 25 -1.554 -7.769 -6.873 1.00 0.00 C ATOM 328 O GLY A 25 -0.733 -8.616 -7.167 1.00 0.00 O ATOM 0 H GLY A 25 -4.323 -7.897 -5.638 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.263 -8.974 -7.399 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.153 -7.467 -8.288 1.00 0.00 H new ATOM 332 N ASN A 26 -1.268 -6.689 -6.176 1.00 0.00 N ATOM 333 CA ASN A 26 0.111 -6.445 -5.736 1.00 0.00 C ATOM 334 C ASN A 26 0.196 -6.301 -4.198 1.00 0.00 C ATOM 335 O ASN A 26 -0.735 -6.621 -3.485 1.00 0.00 O ATOM 336 CB ASN A 26 0.541 -5.150 -6.383 1.00 0.00 C ATOM 337 CG ASN A 26 -0.618 -4.585 -7.208 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.498 -3.922 -6.695 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.653 -4.823 -8.491 1.00 0.00 N ATOM 0 H ASN A 26 -1.944 -5.976 -5.902 1.00 0.00 H new ATOM 0 HA ASN A 26 0.750 -7.281 -6.019 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.843 -4.432 -5.620 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.408 -5.320 -7.022 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.416 -4.453 -9.058 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.083 -5.379 -8.927 1.00 0.00 H new ATOM 346 N LYS A 27 1.326 -5.819 -3.732 1.00 0.00 N ATOM 347 CA LYS A 27 1.525 -5.634 -2.252 1.00 0.00 C ATOM 348 C LYS A 27 2.545 -4.504 -1.987 1.00 0.00 C ATOM 349 O LYS A 27 3.647 -4.524 -2.500 1.00 0.00 O ATOM 350 CB LYS A 27 2.052 -6.952 -1.665 1.00 0.00 C ATOM 351 CG LYS A 27 2.270 -6.812 -0.149 1.00 0.00 C ATOM 352 CD LYS A 27 3.733 -7.151 0.170 1.00 0.00 C ATOM 353 CE LYS A 27 3.973 -7.059 1.684 1.00 0.00 C ATOM 354 NZ LYS A 27 2.854 -7.683 2.439 1.00 0.00 N ATOM 0 H LYS A 27 2.120 -5.545 -4.311 1.00 0.00 H new ATOM 0 HA LYS A 27 0.578 -5.363 -1.785 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.343 -7.756 -1.865 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.989 -7.225 -2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.038 -5.797 0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.600 -7.480 0.393 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.968 -8.155 -0.184 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.397 -6.464 -0.355 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.910 -7.555 1.938 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.076 -6.014 1.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.145 -7.839 3.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.027 -7.053 2.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.607 -8.594 2.003 1.00 0.00 H new ATOM 368 N CYS A 28 2.169 -3.548 -1.176 1.00 0.00 N ATOM 369 CA CYS A 28 3.112 -2.421 -0.915 1.00 0.00 C ATOM 370 C CYS A 28 4.071 -2.726 0.198 1.00 0.00 C ATOM 371 O CYS A 28 3.952 -3.693 0.919 1.00 0.00 O ATOM 372 CB CYS A 28 2.363 -1.184 -0.495 1.00 0.00 C ATOM 373 SG CYS A 28 2.120 0.127 -1.710 1.00 0.00 S ATOM 0 H CYS A 28 1.272 -3.498 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 28 3.653 -2.270 -1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.380 -1.495 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.887 -0.753 0.358 1.00 0.00 H new ATOM 378 N ILE A 29 5.020 -1.881 0.269 1.00 0.00 N ATOM 379 CA ILE A 29 6.032 -1.924 1.357 1.00 0.00 C ATOM 380 C ILE A 29 6.440 -0.491 1.681 1.00 0.00 C ATOM 381 O ILE A 29 6.734 0.278 0.787 1.00 0.00 O ATOM 382 CB ILE A 29 7.283 -2.650 0.886 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.983 -4.077 0.371 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.271 -2.723 2.048 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.760 -5.041 1.538 1.00 0.00 C ATOM 0 H ILE A 29 5.157 -1.124 -0.401 1.00 0.00 H new ATOM 0 HA ILE A 29 5.606 -2.436 2.220 1.00 0.00 H new ATOM 0 HB ILE A 29 7.702 -2.091 0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.099 -4.060 -0.266 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.812 -4.428 -0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.174 -3.241 1.726 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.527 -1.714 2.371 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.818 -3.266 2.877 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.551 -6.038 1.151 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.655 -5.073 2.159 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.915 -4.699 2.136 1.00 0.00 H new ATOM 397 N LEU A 30 6.458 -0.141 2.931 1.00 0.00 N ATOM 398 CA LEU A 30 6.907 1.238 3.252 1.00 0.00 C ATOM 399 C LEU A 30 8.424 1.313 3.106 1.00 0.00 C ATOM 400 O LEU A 30 9.153 0.814 3.947 1.00 0.00 O ATOM 401 CB LEU A 30 6.526 1.617 4.696 1.00 0.00 C ATOM 402 CG LEU A 30 5.017 1.911 4.822 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.742 2.432 6.228 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.571 2.990 3.819 1.00 0.00 C ATOM 0 H LEU A 30 6.191 -0.726 3.723 1.00 0.00 H new ATOM 0 HA LEU A 30 6.420 1.932 2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.797 0.805 5.370 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.096 2.493 5.006 1.00 0.00 H new ATOM 0 HG LEU A 30 4.469 0.991 4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.679 2.646 6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.037 1.679 6.959 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.314 3.344 6.396 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.503 3.174 3.934 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.120 3.912 4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.774 2.649 2.804 1.00 0.00 H new ATOM 490 N ASN A 37 8.328 5.093 0.749 1.00 0.00 N ATOM 491 CA ASN A 37 7.242 4.131 0.402 1.00 0.00 C ATOM 492 C ASN A 37 7.576 3.355 -0.874 1.00 0.00 C ATOM 493 O ASN A 37 8.397 3.781 -1.662 1.00 0.00 O ATOM 494 CB ASN A 37 5.953 4.914 0.176 1.00 0.00 C ATOM 495 CG ASN A 37 5.878 6.052 1.188 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.559 6.052 2.194 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.066 7.038 0.963 1.00 0.00 N ATOM 0 HA ASN A 37 7.132 3.420 1.221 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.927 5.311 -0.839 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.090 4.257 0.284 1.00 0.00 H new ATOM 0 HD21 ASN A 37 5.002 7.808 1.629 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.492 7.044 0.120 1.00 0.00 H new ATOM 504 N GLN A 38 6.933 2.226 -1.058 1.00 0.00 N ATOM 505 CA GLN A 38 7.180 1.455 -2.287 1.00 0.00 C ATOM 506 C GLN A 38 5.948 0.636 -2.655 1.00 0.00 C ATOM 507 O GLN A 38 5.099 0.381 -1.823 1.00 0.00 O ATOM 508 CB GLN A 38 8.363 0.514 -2.075 1.00 0.00 C ATOM 509 CG GLN A 38 8.475 -0.419 -3.285 1.00 0.00 C ATOM 510 CD GLN A 38 9.860 -1.072 -3.291 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.216 -1.809 -2.391 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.671 -0.827 -4.284 1.00 0.00 N ATOM 0 H GLN A 38 6.258 1.820 -0.410 1.00 0.00 H new ATOM 0 HA GLN A 38 7.402 2.151 -3.096 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.283 1.086 -1.953 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.225 -0.066 -1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.699 -1.184 -3.243 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.320 0.141 -4.207 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.378 -0.210 -5.041 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.598 -1.253 -4.303 1.00 0.00 H new ATOM 521 N CYS A 39 5.881 0.242 -3.898 1.00 0.00 N ATOM 522 CA CYS A 39 4.715 -0.563 -4.360 1.00 0.00 C ATOM 523 C CYS A 39 5.187 -1.785 -5.145 1.00 0.00 C ATOM 524 O CYS A 39 5.421 -1.696 -6.336 1.00 0.00 O ATOM 525 CB CYS A 39 3.867 0.297 -5.272 1.00 0.00 C ATOM 526 SG CYS A 39 2.984 1.692 -4.528 1.00 0.00 S ATOM 0 H CYS A 39 6.582 0.442 -4.612 1.00 0.00 H new ATOM 0 HA CYS A 39 4.144 -0.894 -3.493 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.511 0.689 -6.059 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.132 -0.348 -5.753 1.00 0.00 H new ATOM 531 N VAL A 40 5.322 -2.902 -4.467 1.00 0.00 N ATOM 532 CA VAL A 40 5.775 -4.145 -5.186 1.00 0.00 C ATOM 533 C VAL A 40 4.631 -5.144 -5.281 1.00 0.00 C ATOM 534 O VAL A 40 3.570 -4.931 -4.755 1.00 0.00 O ATOM 535 CB VAL A 40 6.954 -4.767 -4.421 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.552 -4.972 -2.970 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.365 -6.113 -5.031 1.00 0.00 C ATOM 0 H VAL A 40 5.143 -3.010 -3.469 1.00 0.00 H new ATOM 0 HA VAL A 40 6.091 -3.884 -6.196 1.00 0.00 H new ATOM 0 HB VAL A 40 7.805 -4.090 -4.487 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.384 -5.413 -2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.292 -4.011 -2.525 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.691 -5.639 -2.922 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.201 -6.528 -4.468 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.522 -6.803 -4.990 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.664 -5.966 -6.069 1.00 0.00 H new ATOM 547 N THR A 41 4.870 -6.187 -5.988 1.00 0.00 N ATOM 548 CA THR A 41 3.849 -7.237 -6.130 1.00 0.00 C ATOM 549 C THR A 41 3.893 -8.214 -4.950 1.00 0.00 C ATOM 550 O THR A 41 4.904 -8.356 -4.292 1.00 0.00 O ATOM 551 CB THR A 41 4.092 -8.000 -7.433 1.00 0.00 C ATOM 552 OG1 THR A 41 3.028 -8.938 -7.515 1.00 0.00 O ATOM 553 CG2 THR A 41 5.361 -8.849 -7.351 1.00 0.00 C ATOM 0 H THR A 41 5.744 -6.364 -6.484 1.00 0.00 H new ATOM 0 HA THR A 41 2.866 -6.766 -6.146 1.00 0.00 H new ATOM 0 HB THR A 41 4.168 -7.298 -8.263 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.120 -9.466 -8.335 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.506 -9.379 -8.293 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.219 -8.204 -7.162 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.264 -9.571 -6.540 1.00 0.00 H new ATOM 561 N GLY A 42 2.788 -8.870 -4.710 1.00 0.00 N ATOM 562 CA GLY A 42 2.737 -9.843 -3.580 1.00 0.00 C ATOM 563 C GLY A 42 1.286 -10.101 -3.159 1.00 0.00 C ATOM 564 O GLY A 42 0.402 -10.193 -3.990 1.00 0.00 O ATOM 0 H GLY A 42 1.924 -8.775 -5.244 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.208 -10.780 -3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.304 -9.456 -2.733 1.00 0.00 H new ATOM 568 N GLU A 43 1.069 -10.212 -1.875 1.00 0.00 N ATOM 569 CA GLU A 43 -0.318 -10.468 -1.382 1.00 0.00 C ATOM 570 C GLU A 43 -0.545 -9.772 -0.038 1.00 0.00 C ATOM 571 O GLU A 43 -0.314 -10.345 1.009 1.00 0.00 O ATOM 572 CB GLU A 43 -0.509 -11.976 -1.208 1.00 0.00 C ATOM 573 CG GLU A 43 0.763 -12.576 -0.606 1.00 0.00 C ATOM 574 CD GLU A 43 1.744 -12.915 -1.729 1.00 0.00 C ATOM 575 OE1 GLU A 43 1.405 -13.804 -2.493 1.00 0.00 O ATOM 576 OE2 GLU A 43 2.775 -12.266 -1.758 1.00 0.00 O ATOM 0 H GLU A 43 1.784 -10.137 -1.152 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.033 -10.075 -2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.362 -12.174 -0.559 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.725 -12.441 -2.170 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.218 -11.870 0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.521 -13.473 -0.036 1.00 0.00 H new ATOM 583 N GLY A 44 -0.998 -8.548 -0.094 1.00 0.00 N ATOM 584 CA GLY A 44 -1.237 -7.794 1.171 1.00 0.00 C ATOM 585 C GLY A 44 -2.713 -7.853 1.566 1.00 0.00 C ATOM 586 O GLY A 44 -3.421 -8.762 1.180 1.00 0.00 O ATOM 0 H GLY A 44 -1.211 -8.041 -0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.625 -8.212 1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.931 -6.756 1.044 1.00 0.00 H new ATOM 590 N THR A 45 -3.144 -6.880 2.336 1.00 0.00 N ATOM 591 CA THR A 45 -4.572 -6.861 2.769 1.00 0.00 C ATOM 592 C THR A 45 -5.131 -5.408 2.734 1.00 0.00 C ATOM 593 O THR A 45 -4.388 -4.457 2.876 1.00 0.00 O ATOM 594 CB THR A 45 -4.642 -7.433 4.191 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.609 -8.472 4.118 1.00 0.00 O ATOM 596 CG2 THR A 45 -5.212 -6.434 5.212 1.00 0.00 C ATOM 0 H THR A 45 -2.573 -6.108 2.678 1.00 0.00 H new ATOM 0 HA THR A 45 -5.179 -7.463 2.093 1.00 0.00 H new ATOM 0 HB THR A 45 -3.639 -7.724 4.504 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.707 -8.890 4.999 1.00 0.00 H new ATOM 0 HG21 THR A 45 -5.236 -6.896 6.199 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.581 -5.546 5.243 1.00 0.00 H new ATOM 0 HG23 THR A 45 -6.223 -6.151 4.919 1.00 0.00 H new ATOM 604 N PRO A 46 -6.442 -5.274 2.546 1.00 0.00 N ATOM 605 CA PRO A 46 -7.102 -3.955 2.537 1.00 0.00 C ATOM 606 C PRO A 46 -6.796 -3.118 3.797 1.00 0.00 C ATOM 607 O PRO A 46 -6.500 -3.653 4.847 1.00 0.00 O ATOM 608 CB PRO A 46 -8.610 -4.280 2.500 1.00 0.00 C ATOM 609 CG PRO A 46 -8.756 -5.815 2.303 1.00 0.00 C ATOM 610 CD PRO A 46 -7.352 -6.413 2.305 1.00 0.00 C ATOM 0 HA PRO A 46 -6.752 -3.361 1.693 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.092 -3.965 3.425 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.098 -3.742 1.687 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.359 -6.248 3.101 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.265 -6.034 1.364 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.248 -7.170 3.082 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.130 -6.899 1.355 1.00 0.00 H new ATOM 618 N GLU A 47 -6.875 -1.806 3.653 1.00 0.00 N ATOM 619 CA GLU A 47 -6.651 -0.910 4.813 1.00 0.00 C ATOM 620 C GLU A 47 -7.915 -0.766 5.697 1.00 0.00 C ATOM 621 O GLU A 47 -7.816 -0.790 6.908 1.00 0.00 O ATOM 622 CB GLU A 47 -6.227 0.487 4.301 1.00 0.00 C ATOM 623 CG GLU A 47 -5.413 1.222 5.370 1.00 0.00 C ATOM 624 CD GLU A 47 -6.333 1.659 6.520 1.00 0.00 C ATOM 625 OE1 GLU A 47 -7.520 1.767 6.258 1.00 0.00 O ATOM 626 OE2 GLU A 47 -5.794 1.865 7.596 1.00 0.00 O ATOM 0 H GLU A 47 -7.086 -1.331 2.775 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.867 -1.353 5.427 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.636 0.384 3.391 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.111 1.070 4.042 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.625 0.572 5.750 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.925 2.093 4.933 1.00 0.00 H new