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 180:sc= 0.0827 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.121 USER MOD Single : A 11 GLN : amide:sc= -0.886! K(o=-0.89!,f=-3.9) USER MOD Single : A 12 ASN : amide:sc= -4.85! C(o=-4.9!,f=-4.4!) USER MOD Single : A 19 SER OG : rot 59:sc= 0.568! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 26 ASN : amide:sc= -0.784 K(o=-0.78,f=-3.4!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN :FLIP amide:sc= -1.06! C(o=-1.7!,f=-1.1!) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.073 F(o=-0.61,f=-0.073) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.552 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.070 7.057 -3.617 1.00 0.00 N ATOM 20 CA VAL A 2 -10.702 6.573 -3.295 1.00 0.00 C ATOM 21 C VAL A 2 -10.666 5.962 -1.891 1.00 0.00 C ATOM 22 O VAL A 2 -11.538 6.203 -1.080 1.00 0.00 O ATOM 23 CB VAL A 2 -9.747 7.762 -3.355 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.324 7.270 -3.633 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.181 8.696 -4.487 1.00 0.00 C ATOM 0 HA VAL A 2 -10.408 5.807 -4.012 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.769 8.291 -2.402 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.646 8.122 -3.675 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.010 6.595 -2.836 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.301 6.741 -4.586 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.503 9.548 -4.536 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.155 8.157 -5.434 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.195 9.049 -4.299 1.00 0.00 H new ATOM 35 N TYR A 3 -9.651 5.188 -1.636 1.00 0.00 N ATOM 36 CA TYR A 3 -9.526 4.544 -0.300 1.00 0.00 C ATOM 37 C TYR A 3 -8.787 5.471 0.674 1.00 0.00 C ATOM 38 O TYR A 3 -8.637 6.650 0.421 1.00 0.00 O ATOM 39 CB TYR A 3 -8.735 3.243 -0.469 1.00 0.00 C ATOM 40 CG TYR A 3 -9.663 2.148 -1.002 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.949 2.066 -2.350 1.00 0.00 C ATOM 42 CD2 TYR A 3 -10.221 1.224 -0.143 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.779 1.073 -2.832 1.00 0.00 C ATOM 44 CE2 TYR A 3 -11.050 0.229 -0.624 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.337 0.146 -1.972 1.00 0.00 C ATOM 46 OH TYR A 3 -12.173 -0.845 -2.453 1.00 0.00 O ATOM 0 H TYR A 3 -8.902 4.973 -2.294 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.517 4.340 0.105 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.904 3.397 -1.157 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.306 2.939 0.486 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.520 2.784 -3.033 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.008 1.279 0.914 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.994 1.020 -3.889 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.477 -0.490 0.060 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.473 -1.409 -1.710 1.00 0.00 H new ATOM 56 N THR A 4 -8.340 4.913 1.767 1.00 0.00 N ATOM 57 CA THR A 4 -7.605 5.733 2.769 1.00 0.00 C ATOM 58 C THR A 4 -6.108 5.551 2.555 1.00 0.00 C ATOM 59 O THR A 4 -5.705 4.818 1.693 1.00 0.00 O ATOM 60 CB THR A 4 -7.980 5.248 4.178 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.141 3.843 4.048 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.358 5.765 4.603 1.00 0.00 C ATOM 0 H THR A 4 -8.452 3.928 2.008 1.00 0.00 H new ATOM 0 HA THR A 4 -7.867 6.785 2.659 1.00 0.00 H new ATOM 0 HB THR A 4 -7.227 5.577 4.894 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.382 3.460 4.917 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.590 5.402 5.604 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.353 6.855 4.604 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.113 5.406 3.903 1.00 0.00 H new ATOM 70 N ASP A 5 -5.312 6.224 3.327 1.00 0.00 N ATOM 71 CA ASP A 5 -3.858 6.056 3.166 1.00 0.00 C ATOM 72 C ASP A 5 -3.348 4.945 4.081 1.00 0.00 C ATOM 73 O ASP A 5 -3.941 4.653 5.101 1.00 0.00 O ATOM 74 CB ASP A 5 -3.192 7.357 3.557 1.00 0.00 C ATOM 75 CG ASP A 5 -4.200 8.502 3.428 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.954 8.666 4.373 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.159 9.145 2.392 1.00 0.00 O ATOM 0 H ASP A 5 -5.605 6.876 4.054 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.630 5.793 2.133 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.823 7.296 4.581 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.329 7.543 2.918 1.00 0.00 H new ATOM 82 N CYS A 6 -2.258 4.351 3.697 1.00 0.00 N ATOM 83 CA CYS A 6 -1.662 3.301 4.535 1.00 0.00 C ATOM 84 C CYS A 6 -0.964 3.902 5.741 1.00 0.00 C ATOM 85 O CYS A 6 -0.715 5.091 5.803 1.00 0.00 O ATOM 86 CB CYS A 6 -0.584 2.593 3.718 1.00 0.00 C ATOM 87 SG CYS A 6 -0.687 2.658 1.921 1.00 0.00 S ATOM 0 H CYS A 6 -1.757 4.554 2.832 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.455 2.627 4.859 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.380 3.009 4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.581 1.543 4.012 1.00 0.00 H new ATOM 92 N THR A 7 -0.665 3.057 6.674 1.00 0.00 N ATOM 93 CA THR A 7 0.078 3.512 7.878 1.00 0.00 C ATOM 94 C THR A 7 1.027 2.416 8.301 1.00 0.00 C ATOM 95 O THR A 7 1.528 2.391 9.405 1.00 0.00 O ATOM 96 CB THR A 7 -0.904 3.820 9.012 1.00 0.00 C ATOM 97 OG1 THR A 7 -1.458 2.561 9.372 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.089 4.644 8.510 1.00 0.00 C ATOM 0 H THR A 7 -0.902 2.065 6.659 1.00 0.00 H new ATOM 0 HA THR A 7 0.638 4.419 7.648 1.00 0.00 H new ATOM 0 HB THR A 7 -0.391 4.356 9.811 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.101 2.683 10.101 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.768 4.846 9.338 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.728 5.586 8.098 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.617 4.088 7.735 1.00 0.00 H new ATOM 106 N GLU A 8 1.248 1.541 7.382 1.00 0.00 N ATOM 107 CA GLU A 8 2.139 0.382 7.631 1.00 0.00 C ATOM 108 C GLU A 8 2.593 -0.211 6.312 1.00 0.00 C ATOM 109 O GLU A 8 2.060 0.110 5.269 1.00 0.00 O ATOM 110 CB GLU A 8 1.350 -0.689 8.406 1.00 0.00 C ATOM 111 CG GLU A 8 1.771 -0.710 9.881 1.00 0.00 C ATOM 112 CD GLU A 8 2.939 -1.683 10.058 1.00 0.00 C ATOM 113 OE1 GLU A 8 2.645 -2.853 10.239 1.00 0.00 O ATOM 114 OE2 GLU A 8 4.058 -1.201 10.004 1.00 0.00 O ATOM 0 H GLU A 8 0.843 1.575 6.446 1.00 0.00 H new ATOM 0 HA GLU A 8 3.008 0.708 8.202 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.282 -0.487 8.330 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.521 -1.668 7.960 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.063 0.290 10.202 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.932 -1.013 10.507 1.00 0.00 H new ATOM 121 N SER A 9 3.567 -1.066 6.376 1.00 0.00 N ATOM 122 CA SER A 9 4.034 -1.699 5.150 1.00 0.00 C ATOM 123 C SER A 9 2.953 -2.643 4.644 1.00 0.00 C ATOM 124 O SER A 9 1.827 -2.599 5.110 1.00 0.00 O ATOM 125 CB SER A 9 5.301 -2.475 5.478 1.00 0.00 C ATOM 126 OG SER A 9 5.751 -1.900 6.696 1.00 0.00 O ATOM 0 H SER A 9 4.051 -1.345 7.229 1.00 0.00 H new ATOM 0 HA SER A 9 4.245 -0.958 4.379 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.099 -3.540 5.590 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.047 -2.374 4.689 1.00 0.00 H new ATOM 0 HG SER A 9 6.573 -2.348 6.985 1.00 0.00 H new ATOM 132 N GLY A 10 3.310 -3.450 3.697 1.00 0.00 N ATOM 133 CA GLY A 10 2.330 -4.421 3.128 1.00 0.00 C ATOM 134 C GLY A 10 0.817 -4.372 3.089 1.00 0.00 C ATOM 135 O GLY A 10 0.156 -5.367 2.865 1.00 0.00 O ATOM 0 H GLY A 10 4.242 -3.485 3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.627 -4.529 2.085 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.560 -5.364 3.624 1.00 0.00 H new ATOM 139 N GLN A 11 0.300 -3.201 3.312 1.00 0.00 N ATOM 140 CA GLN A 11 -1.175 -3.024 3.213 1.00 0.00 C ATOM 141 C GLN A 11 -1.570 -3.147 1.756 1.00 0.00 C ATOM 142 O GLN A 11 -0.790 -3.616 0.954 1.00 0.00 O ATOM 143 CB GLN A 11 -1.555 -1.644 3.741 1.00 0.00 C ATOM 144 CG GLN A 11 -1.060 -1.523 5.178 1.00 0.00 C ATOM 145 CD GLN A 11 -2.078 -0.740 6.008 1.00 0.00 C ATOM 146 OE1 GLN A 11 -2.520 0.325 5.626 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.473 -1.232 7.150 1.00 0.00 N ATOM 0 H GLN A 11 0.828 -2.363 3.557 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.692 -3.781 3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.111 -0.866 3.121 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.636 -1.507 3.700 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.912 -2.514 5.607 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.094 -1.019 5.199 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.105 -2.126 7.475 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.150 -0.723 7.718 1.00 0.00 H new ATOM 156 N ASN A 12 -2.756 -2.731 1.421 1.00 0.00 N ATOM 157 CA ASN A 12 -3.156 -2.865 -0.012 1.00 0.00 C ATOM 158 C ASN A 12 -4.128 -1.818 -0.474 1.00 0.00 C ATOM 159 O ASN A 12 -3.785 -0.977 -1.277 1.00 0.00 O ATOM 160 CB ASN A 12 -3.776 -4.248 -0.236 1.00 0.00 C ATOM 161 CG ASN A 12 -2.763 -5.164 -0.927 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.570 -5.050 -0.736 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.199 -6.090 -1.736 1.00 0.00 N ATOM 0 H ASN A 12 -3.447 -2.318 2.048 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.247 -2.731 -0.598 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.079 -4.680 0.718 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.675 -4.159 -0.846 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.539 -6.712 -2.203 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.200 -6.192 -1.902 1.00 0.00 H new ATOM 170 N LEU A 13 -5.312 -1.887 -0.015 1.00 0.00 N ATOM 171 CA LEU A 13 -6.294 -0.928 -0.520 1.00 0.00 C ATOM 172 C LEU A 13 -6.085 0.424 0.128 1.00 0.00 C ATOM 173 O LEU A 13 -7.008 1.028 0.627 1.00 0.00 O ATOM 174 CB LEU A 13 -7.713 -1.442 -0.249 1.00 0.00 C ATOM 175 CG LEU A 13 -8.026 -2.603 -1.217 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.102 -3.505 -0.609 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.553 -2.049 -2.551 1.00 0.00 C ATOM 0 H LEU A 13 -5.648 -2.554 0.680 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.163 -0.817 -1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.799 -1.780 0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.436 -0.637 -0.382 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.111 -3.170 -1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.321 -4.324 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.745 -3.910 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.008 -2.925 -0.436 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.771 -2.875 -3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.463 -1.476 -2.373 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.799 -1.402 -3.000 1.00 0.00 H new ATOM 189 N CYS A 14 -4.846 0.860 0.116 1.00 0.00 N ATOM 190 CA CYS A 14 -4.531 2.192 0.646 1.00 0.00 C ATOM 191 C CYS A 14 -3.799 2.986 -0.410 1.00 0.00 C ATOM 192 O CYS A 14 -3.833 2.644 -1.571 1.00 0.00 O ATOM 193 CB CYS A 14 -3.587 2.038 1.813 1.00 0.00 C ATOM 194 SG CYS A 14 -2.018 1.230 1.482 1.00 0.00 S ATOM 0 H CYS A 14 -4.048 0.336 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.454 2.691 0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.380 3.029 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.100 1.477 2.594 1.00 0.00 H new ATOM 199 N LEU A 15 -3.135 4.021 0.026 1.00 0.00 N ATOM 200 CA LEU A 15 -2.319 4.829 -0.915 1.00 0.00 C ATOM 201 C LEU A 15 -0.862 4.659 -0.576 1.00 0.00 C ATOM 202 O LEU A 15 -0.441 4.962 0.524 1.00 0.00 O ATOM 203 CB LEU A 15 -2.705 6.286 -0.811 1.00 0.00 C ATOM 204 CG LEU A 15 -4.206 6.368 -0.908 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.635 7.817 -0.815 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.667 5.769 -2.228 1.00 0.00 C ATOM 0 H LEU A 15 -3.124 4.340 0.995 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.498 4.491 -1.936 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.359 6.707 0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.238 6.864 -1.608 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.658 5.807 -0.090 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.721 7.880 -0.885 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.308 8.233 0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.185 8.383 -1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.753 5.830 -2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.221 6.322 -3.054 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.358 4.725 -2.282 1.00 0.00 H new ATOM 218 N CYS A 16 -0.117 4.180 -1.527 1.00 0.00 N ATOM 219 CA CYS A 16 1.337 3.916 -1.252 1.00 0.00 C ATOM 220 C CYS A 16 2.231 4.805 -2.112 1.00 0.00 C ATOM 221 O CYS A 16 3.248 5.283 -1.651 1.00 0.00 O ATOM 222 CB CYS A 16 1.633 2.439 -1.530 1.00 0.00 C ATOM 223 SG CYS A 16 0.426 1.234 -0.898 1.00 0.00 S ATOM 0 H CYS A 16 -0.435 3.960 -2.471 1.00 0.00 H new ATOM 0 HA CYS A 16 1.549 4.148 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.715 2.305 -2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.608 2.201 -1.104 1.00 0.00 H new ATOM 228 N GLU A 17 1.839 5.014 -3.338 1.00 0.00 N ATOM 229 CA GLU A 17 2.658 5.887 -4.225 1.00 0.00 C ATOM 230 C GLU A 17 2.044 7.289 -4.296 1.00 0.00 C ATOM 231 O GLU A 17 1.405 7.640 -5.269 1.00 0.00 O ATOM 232 CB GLU A 17 2.692 5.281 -5.628 1.00 0.00 C ATOM 233 CG GLU A 17 3.887 4.332 -5.732 1.00 0.00 C ATOM 234 CD GLU A 17 5.140 5.131 -6.091 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.141 5.675 -7.183 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.026 5.153 -5.252 1.00 0.00 O ATOM 0 H GLU A 17 0.997 4.623 -3.761 1.00 0.00 H new ATOM 0 HA GLU A 17 3.669 5.960 -3.823 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.765 4.743 -5.828 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.771 6.069 -6.377 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.034 3.810 -4.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.697 3.572 -6.490 1.00 0.00 H new ATOM 243 N GLY A 18 2.244 8.055 -3.261 1.00 0.00 N ATOM 244 CA GLY A 18 1.684 9.436 -3.255 1.00 0.00 C ATOM 245 C GLY A 18 0.175 9.406 -2.986 1.00 0.00 C ATOM 246 O GLY A 18 -0.250 9.380 -1.848 1.00 0.00 O ATOM 0 H GLY A 18 2.766 7.789 -2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.183 10.033 -2.492 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.878 9.917 -4.214 1.00 0.00 H new ATOM 250 N SER A 19 -0.597 9.409 -4.047 1.00 0.00 N ATOM 251 CA SER A 19 -2.074 9.399 -3.893 1.00 0.00 C ATOM 252 C SER A 19 -2.675 8.257 -4.659 1.00 0.00 C ATOM 253 O SER A 19 -3.867 8.022 -4.637 1.00 0.00 O ATOM 254 CB SER A 19 -2.607 10.692 -4.446 1.00 0.00 C ATOM 255 OG SER A 19 -3.500 10.292 -5.476 1.00 0.00 O ATOM 0 H SER A 19 -0.262 9.418 -5.010 1.00 0.00 H new ATOM 0 HA SER A 19 -2.331 9.286 -2.840 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.119 11.272 -3.678 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.805 11.318 -4.836 1.00 0.00 H new ATOM 0 HG SER A 19 -4.205 9.727 -5.096 1.00 0.00 H new ATOM 261 N ASN A 20 -1.833 7.588 -5.309 1.00 0.00 N ATOM 262 CA ASN A 20 -2.276 6.429 -6.136 1.00 0.00 C ATOM 263 C ASN A 20 -2.468 5.181 -5.268 1.00 0.00 C ATOM 264 O ASN A 20 -1.658 4.882 -4.394 1.00 0.00 O ATOM 265 CB ASN A 20 -1.219 6.146 -7.203 1.00 0.00 C ATOM 266 CG ASN A 20 -1.321 7.201 -8.306 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.246 7.203 -9.094 1.00 0.00 O ATOM 268 ND2 ASN A 20 -0.396 8.116 -8.397 1.00 0.00 N ATOM 0 H ASN A 20 -0.830 7.773 -5.324 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.230 6.675 -6.603 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.224 6.162 -6.759 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.365 5.150 -7.621 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.452 8.827 -9.126 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.383 8.121 -7.739 1.00 0.00 H new ATOM 275 N VAL A 21 -3.544 4.478 -5.520 1.00 0.00 N ATOM 276 CA VAL A 21 -3.802 3.247 -4.747 1.00 0.00 C ATOM 277 C VAL A 21 -2.834 2.164 -5.159 1.00 0.00 C ATOM 278 O VAL A 21 -2.426 2.088 -6.300 1.00 0.00 O ATOM 279 CB VAL A 21 -5.239 2.758 -5.013 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.317 1.220 -4.933 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.183 3.324 -3.966 1.00 0.00 C ATOM 0 H VAL A 21 -4.245 4.709 -6.224 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.674 3.467 -3.687 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.523 3.094 -6.010 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.340 0.897 -5.124 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.653 0.783 -5.679 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.012 0.891 -3.939 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.196 2.973 -4.162 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.869 2.993 -2.976 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.162 4.413 -4.008 1.00 0.00 H new ATOM 291 N CYS A 22 -2.483 1.347 -4.227 1.00 0.00 N ATOM 292 CA CYS A 22 -1.593 0.204 -4.572 1.00 0.00 C ATOM 293 C CYS A 22 -1.911 -0.958 -3.656 1.00 0.00 C ATOM 294 O CYS A 22 -1.758 -0.852 -2.458 1.00 0.00 O ATOM 295 CB CYS A 22 -0.144 0.613 -4.374 1.00 0.00 C ATOM 296 SG CYS A 22 0.699 1.461 -5.727 1.00 0.00 S ATOM 0 H CYS A 22 -2.764 1.410 -3.249 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.750 -0.085 -5.611 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.098 1.259 -3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.426 -0.286 -4.139 1.00 0.00 H new ATOM 301 N GLY A 23 -2.337 -2.054 -4.216 1.00 0.00 N ATOM 302 CA GLY A 23 -2.707 -3.174 -3.332 1.00 0.00 C ATOM 303 C GLY A 23 -3.198 -4.376 -4.107 1.00 0.00 C ATOM 304 O GLY A 23 -2.429 -5.214 -4.498 1.00 0.00 O ATOM 0 H GLY A 23 -2.441 -2.215 -5.218 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.844 -3.460 -2.730 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.484 -2.848 -2.641 1.00 0.00 H new ATOM 308 N GLN A 24 -4.481 -4.441 -4.299 1.00 0.00 N ATOM 309 CA GLN A 24 -5.051 -5.613 -4.999 1.00 0.00 C ATOM 310 C GLN A 24 -4.237 -5.953 -6.236 1.00 0.00 C ATOM 311 O GLN A 24 -3.926 -5.099 -7.043 1.00 0.00 O ATOM 312 CB GLN A 24 -6.502 -5.318 -5.381 1.00 0.00 C ATOM 313 CG GLN A 24 -7.250 -6.642 -5.558 1.00 0.00 C ATOM 314 CD GLN A 24 -8.471 -6.420 -6.453 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.354 -5.998 -7.586 1.00 0.00 O ATOM 316 NE2 GLN A 24 -9.659 -6.693 -5.985 1.00 0.00 N ATOM 0 H GLN A 24 -5.155 -3.736 -4.002 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.020 -6.474 -4.331 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.980 -4.716 -4.608 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.538 -4.739 -6.304 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.591 -7.388 -6.002 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.562 -7.029 -4.588 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.764 -7.048 -5.034 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.482 -6.552 -6.570 1.00 0.00 H new ATOM 325 N GLY A 25 -3.907 -7.207 -6.356 1.00 0.00 N ATOM 326 CA GLY A 25 -3.073 -7.634 -7.500 1.00 0.00 C ATOM 327 C GLY A 25 -1.601 -7.460 -7.142 1.00 0.00 C ATOM 328 O GLY A 25 -0.757 -8.212 -7.590 1.00 0.00 O ATOM 0 H GLY A 25 -4.180 -7.949 -5.711 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.279 -8.676 -7.746 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.317 -7.044 -8.383 1.00 0.00 H new ATOM 332 N ASN A 26 -1.327 -6.462 -6.334 1.00 0.00 N ATOM 333 CA ASN A 26 0.060 -6.200 -5.927 1.00 0.00 C ATOM 334 C ASN A 26 0.165 -6.060 -4.393 1.00 0.00 C ATOM 335 O ASN A 26 -0.689 -6.519 -3.662 1.00 0.00 O ATOM 336 CB ASN A 26 0.460 -4.897 -6.579 1.00 0.00 C ATOM 337 CG ASN A 26 -0.657 -4.435 -7.516 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.694 -3.971 -7.085 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.483 -4.542 -8.804 1.00 0.00 N ATOM 0 H ASN A 26 -2.020 -5.823 -5.945 1.00 0.00 H new ATOM 0 HA ASN A 26 0.709 -7.022 -6.229 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.648 -4.139 -5.818 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.388 -5.026 -7.137 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.216 -4.237 -9.445 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.386 -4.931 -9.171 1.00 0.00 H new ATOM 346 N LYS A 27 1.231 -5.448 -3.945 1.00 0.00 N ATOM 347 CA LYS A 27 1.404 -5.216 -2.478 1.00 0.00 C ATOM 348 C LYS A 27 2.254 -3.954 -2.266 1.00 0.00 C ATOM 349 O LYS A 27 2.830 -3.439 -3.204 1.00 0.00 O ATOM 350 CB LYS A 27 2.114 -6.443 -1.859 1.00 0.00 C ATOM 351 CG LYS A 27 2.740 -6.065 -0.506 1.00 0.00 C ATOM 352 CD LYS A 27 3.191 -7.330 0.220 1.00 0.00 C ATOM 353 CE LYS A 27 4.128 -6.926 1.359 1.00 0.00 C ATOM 354 NZ LYS A 27 3.977 -7.853 2.513 1.00 0.00 N ATOM 0 H LYS A 27 1.989 -5.099 -4.531 1.00 0.00 H new ATOM 0 HA LYS A 27 0.435 -5.079 -1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.400 -7.256 -1.724 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.886 -6.806 -2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.589 -5.399 -0.660 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.016 -5.523 0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.329 -7.870 0.612 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.701 -8.002 -0.470 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.160 -6.937 1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.908 -5.906 1.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.621 -7.564 3.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.996 -7.823 2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.209 -8.821 2.213 1.00 0.00 H new ATOM 368 N CYS A 28 2.293 -3.462 -1.049 1.00 0.00 N ATOM 369 CA CYS A 28 3.156 -2.278 -0.772 1.00 0.00 C ATOM 370 C CYS A 28 4.074 -2.532 0.397 1.00 0.00 C ATOM 371 O CYS A 28 3.910 -3.464 1.143 1.00 0.00 O ATOM 372 CB CYS A 28 2.311 -1.073 -0.433 1.00 0.00 C ATOM 373 SG CYS A 28 1.044 -0.559 -1.603 1.00 0.00 S ATOM 0 H CYS A 28 1.772 -3.825 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 28 3.742 -2.096 -1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.822 -1.269 0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.983 -0.229 -0.280 1.00 0.00 H new ATOM 378 N ILE A 29 5.043 -1.696 0.496 1.00 0.00 N ATOM 379 CA ILE A 29 5.984 -1.771 1.653 1.00 0.00 C ATOM 380 C ILE A 29 6.450 -0.359 2.042 1.00 0.00 C ATOM 381 O ILE A 29 6.814 0.427 1.190 1.00 0.00 O ATOM 382 CB ILE A 29 7.196 -2.609 1.250 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.824 -4.110 1.168 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.330 -2.413 2.258 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.379 -4.659 2.541 1.00 0.00 C ATOM 0 H ILE A 29 5.238 -0.951 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 29 5.478 -2.227 2.504 1.00 0.00 H new ATOM 0 HB ILE A 29 7.527 -2.278 0.266 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.022 -4.248 0.443 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.681 -4.679 0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.189 -3.015 1.961 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.616 -1.361 2.284 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.995 -2.723 3.248 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.126 -5.715 2.446 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.191 -4.544 3.259 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.506 -4.106 2.888 1.00 0.00 H new ATOM 397 N LEU A 30 6.428 -0.060 3.323 1.00 0.00 N ATOM 398 CA LEU A 30 6.914 1.285 3.761 1.00 0.00 C ATOM 399 C LEU A 30 8.435 1.299 3.754 1.00 0.00 C ATOM 400 O LEU A 30 9.059 0.674 4.588 1.00 0.00 O ATOM 401 CB LEU A 30 6.461 1.567 5.213 1.00 0.00 C ATOM 402 CG LEU A 30 5.002 2.045 5.276 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.659 2.372 6.727 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.808 3.312 4.435 1.00 0.00 C ATOM 0 H LEU A 30 6.101 -0.676 4.067 1.00 0.00 H new ATOM 0 HA LEU A 30 6.509 2.035 3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.573 0.662 5.810 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.110 2.323 5.655 1.00 0.00 H new ATOM 0 HG LEU A 30 4.357 1.258 4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.626 2.713 6.789 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.784 1.480 7.340 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.322 3.157 7.090 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.768 3.632 4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.454 4.104 4.815 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.064 3.102 3.397 1.00 0.00 H new ATOM 490 N ASN A 37 8.193 4.728 0.719 1.00 0.00 N ATOM 491 CA ASN A 37 7.150 3.731 0.325 1.00 0.00 C ATOM 492 C ASN A 37 7.362 3.249 -1.113 1.00 0.00 C ATOM 493 O ASN A 37 7.948 3.938 -1.924 1.00 0.00 O ATOM 494 CB ASN A 37 5.778 4.417 0.394 1.00 0.00 C ATOM 495 CG ASN A 37 5.631 5.121 1.743 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.489 5.677 2.049 1.00 0.00 O flip ATOM 497 ND2 ASN A 37 6.554 5.175 2.532 1.00 0.00 N flip ATOM 0 HA ASN A 37 7.212 2.877 0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.678 5.138 -0.418 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.984 3.681 0.267 1.00 0.00 H new ATOM 0 HD21 ASN A 37 7.449 4.743 2.301 1.00 0.00 H new ATOM 0 HD22 ASN A 37 6.434 5.652 3.426 1.00 0.00 H new ATOM 504 N GLN A 38 6.873 2.073 -1.393 1.00 0.00 N ATOM 505 CA GLN A 38 6.961 1.546 -2.773 1.00 0.00 C ATOM 506 C GLN A 38 5.939 0.433 -2.962 1.00 0.00 C ATOM 507 O GLN A 38 5.736 -0.386 -2.087 1.00 0.00 O ATOM 508 CB GLN A 38 8.359 1.001 -3.051 1.00 0.00 C ATOM 509 CG GLN A 38 8.321 0.209 -4.366 1.00 0.00 C ATOM 510 CD GLN A 38 9.732 0.133 -4.956 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.444 1.224 -5.036 1.00 0.00 O flip ATOM 512 NE2 GLN A 38 10.197 -0.919 -5.350 1.00 0.00 N flip ATOM 0 H GLN A 38 6.416 1.457 -0.721 1.00 0.00 H new ATOM 0 HA GLN A 38 6.755 2.359 -3.469 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.077 1.818 -3.122 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.685 0.360 -2.232 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.935 -0.795 -4.188 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.645 0.689 -5.073 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.645 -1.775 -5.290 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.139 -0.946 -5.741 1.00 0.00 H new ATOM 521 N CYS A 39 5.316 0.420 -4.100 1.00 0.00 N ATOM 522 CA CYS A 39 4.287 -0.616 -4.348 1.00 0.00 C ATOM 523 C CYS A 39 4.915 -1.884 -4.931 1.00 0.00 C ATOM 524 O CYS A 39 5.237 -1.924 -6.102 1.00 0.00 O ATOM 525 CB CYS A 39 3.284 -0.075 -5.358 1.00 0.00 C ATOM 526 SG CYS A 39 2.613 1.584 -5.083 1.00 0.00 S ATOM 0 H CYS A 39 5.473 1.077 -4.864 1.00 0.00 H new ATOM 0 HA CYS A 39 3.805 -0.860 -3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.759 -0.085 -6.339 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.446 -0.771 -5.403 1.00 0.00 H new ATOM 531 N VAL A 40 5.077 -2.897 -4.112 1.00 0.00 N ATOM 532 CA VAL A 40 5.666 -4.172 -4.649 1.00 0.00 C ATOM 533 C VAL A 40 4.597 -5.201 -4.935 1.00 0.00 C ATOM 534 O VAL A 40 3.649 -5.355 -4.207 1.00 0.00 O ATOM 535 CB VAL A 40 6.641 -4.750 -3.648 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.119 -4.482 -2.243 1.00 0.00 C ATOM 537 CG2 VAL A 40 6.785 -6.268 -3.848 1.00 0.00 C ATOM 0 H VAL A 40 4.835 -2.902 -3.121 1.00 0.00 H new ATOM 0 HA VAL A 40 6.176 -3.930 -5.581 1.00 0.00 H new ATOM 0 HB VAL A 40 7.615 -4.283 -3.791 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.814 -4.894 -1.512 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.025 -3.407 -2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.143 -4.952 -2.122 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.491 -6.666 -3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.815 -6.746 -3.713 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.152 -6.469 -4.855 1.00 0.00 H new ATOM 547 N THR A 41 4.807 -5.896 -5.985 1.00 0.00 N ATOM 548 CA THR A 41 3.856 -6.949 -6.381 1.00 0.00 C ATOM 549 C THR A 41 3.906 -8.127 -5.405 1.00 0.00 C ATOM 550 O THR A 41 4.960 -8.507 -4.935 1.00 0.00 O ATOM 551 CB THR A 41 4.198 -7.436 -7.793 1.00 0.00 C ATOM 552 OG1 THR A 41 2.996 -8.019 -8.280 1.00 0.00 O ATOM 553 CG2 THR A 41 5.210 -8.585 -7.760 1.00 0.00 C ATOM 0 H THR A 41 5.610 -5.784 -6.604 1.00 0.00 H new ATOM 0 HA THR A 41 2.849 -6.533 -6.364 1.00 0.00 H new ATOM 0 HB THR A 41 4.598 -6.610 -8.382 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.140 -8.355 -9.189 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.430 -8.906 -8.778 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.128 -8.247 -7.280 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.793 -9.421 -7.198 1.00 0.00 H new ATOM 561 N GLY A 42 2.757 -8.680 -5.122 1.00 0.00 N ATOM 562 CA GLY A 42 2.707 -9.840 -4.185 1.00 0.00 C ATOM 563 C GLY A 42 1.553 -10.387 -3.341 1.00 0.00 C ATOM 564 O GLY A 42 0.573 -10.875 -3.869 1.00 0.00 O ATOM 0 H GLY A 42 1.856 -8.381 -5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.029 -10.689 -4.787 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.500 -9.641 -3.464 1.00 0.00 H new ATOM 568 N GLU A 43 1.696 -10.295 -2.046 1.00 0.00 N ATOM 569 CA GLU A 43 0.612 -10.789 -1.147 1.00 0.00 C ATOM 570 C GLU A 43 0.423 -9.825 0.020 1.00 0.00 C ATOM 571 O GLU A 43 1.172 -9.849 0.977 1.00 0.00 O ATOM 572 CB GLU A 43 0.995 -12.165 -0.608 1.00 0.00 C ATOM 573 CG GLU A 43 0.144 -12.479 0.627 1.00 0.00 C ATOM 574 CD GLU A 43 0.029 -13.996 0.791 1.00 0.00 C ATOM 575 OE1 GLU A 43 1.012 -14.568 1.233 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.035 -14.497 0.470 1.00 0.00 O ATOM 0 H GLU A 43 2.510 -9.902 -1.574 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.319 -10.856 -1.710 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.839 -12.925 -1.374 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.054 -12.185 -0.349 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.596 -12.039 1.516 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.847 -12.037 0.522 1.00 0.00 H new ATOM 583 N GLY A 44 -0.581 -8.997 -0.088 1.00 0.00 N ATOM 584 CA GLY A 44 -0.849 -8.000 0.994 1.00 0.00 C ATOM 585 C GLY A 44 -2.298 -8.111 1.472 1.00 0.00 C ATOM 586 O GLY A 44 -3.027 -8.987 1.049 1.00 0.00 O ATOM 0 H GLY A 44 -1.227 -8.966 -0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.170 -8.169 1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.657 -6.992 0.625 1.00 0.00 H new ATOM 590 N THR A 45 -2.682 -7.218 2.351 1.00 0.00 N ATOM 591 CA THR A 45 -4.077 -7.246 2.876 1.00 0.00 C ATOM 592 C THR A 45 -4.640 -5.799 2.951 1.00 0.00 C ATOM 593 O THR A 45 -3.896 -4.865 3.173 1.00 0.00 O ATOM 594 CB THR A 45 -4.032 -7.883 4.271 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.108 -8.810 4.292 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.344 -6.880 5.393 1.00 0.00 C ATOM 0 H THR A 45 -2.091 -6.475 2.724 1.00 0.00 H new ATOM 0 HA THR A 45 -4.729 -7.824 2.221 1.00 0.00 H new ATOM 0 HB THR A 45 -3.038 -8.300 4.436 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.137 -9.258 5.163 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.298 -7.386 6.357 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.613 -6.072 5.372 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.343 -6.469 5.247 1.00 0.00 H new ATOM 604 N PRO A 46 -5.950 -5.643 2.763 1.00 0.00 N ATOM 605 CA PRO A 46 -6.581 -4.316 2.819 1.00 0.00 C ATOM 606 C PRO A 46 -6.143 -3.537 4.066 1.00 0.00 C ATOM 607 O PRO A 46 -5.406 -4.046 4.886 1.00 0.00 O ATOM 608 CB PRO A 46 -8.088 -4.610 2.896 1.00 0.00 C ATOM 609 CG PRO A 46 -8.279 -6.130 2.617 1.00 0.00 C ATOM 610 CD PRO A 46 -6.884 -6.754 2.518 1.00 0.00 C ATOM 0 HA PRO A 46 -6.304 -3.705 1.960 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.481 -4.347 3.878 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.634 -4.014 2.165 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.853 -6.598 3.416 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.835 -6.284 1.692 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.754 -7.548 3.253 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.719 -7.198 1.536 1.00 0.00 H new ATOM 618 N GLU A 47 -6.613 -2.314 4.172 1.00 0.00 N ATOM 619 CA GLU A 47 -6.272 -1.484 5.351 1.00 0.00 C ATOM 620 C GLU A 47 -7.484 -1.328 6.317 1.00 0.00 C ATOM 621 O GLU A 47 -7.315 -1.404 7.517 1.00 0.00 O ATOM 622 CB GLU A 47 -5.732 -0.119 4.878 1.00 0.00 C ATOM 623 CG GLU A 47 -6.070 0.974 5.893 1.00 0.00 C ATOM 624 CD GLU A 47 -5.594 0.557 7.288 1.00 0.00 C ATOM 625 OE1 GLU A 47 -4.646 -0.204 7.329 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.211 1.025 8.231 1.00 0.00 O ATOM 0 H GLU A 47 -7.218 -1.863 3.486 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.492 -1.988 5.922 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.652 -0.176 4.743 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.162 0.132 3.908 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.595 1.911 5.603 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.145 1.152 5.904 1.00 0.00 H new