USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 316 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 Set 1.1: A 4 THR OG1 : rot 180:sc= 0.0744 USER MOD Set 1.2: A 49 GLN : amide:sc= 0 X(o=0.074,f=0.074) USER MOD Single : A 1 VAL N :NH3+ 156:sc= -0.347 (180deg=-0.919) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.161 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.94 F(o=-8.2!,f=-1.9) USER MOD Single : A 12 ASN : amide:sc= -10.6! C(o=-11!,f=-21!) USER MOD Single : A 19 SER OG : rot 60:sc= 0.774! USER MOD Single : A 20 ASN : amide:sc= 0.408 X(o=0.41,f=-0.013) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -2.99! C(o=-3!,f=-11!) USER MOD Single : A 27 LYS NZ :NH3+ -127:sc= -3.28! (180deg=-6.01!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.67! C(o=-1.7!,f=-2.3!) USER MOD Single : A 38 GLN : amide:sc= -0.0349 K(o=-0.035,f=-1.3!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.577 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.366 6.624 -5.951 1.00 0.00 N ATOM 2 CA VAL A 1 -14.241 5.572 -4.903 1.00 0.00 C ATOM 3 C VAL A 1 -12.776 5.425 -4.491 1.00 0.00 C ATOM 4 O VAL A 1 -12.178 4.384 -4.677 1.00 0.00 O ATOM 5 CB VAL A 1 -14.747 4.222 -5.429 1.00 0.00 C ATOM 6 CG1 VAL A 1 -16.277 4.238 -5.487 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.193 3.991 -6.837 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.228 6.458 -6.509 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.421 7.559 -5.499 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.537 6.590 -6.577 1.00 0.00 H new ATOM 0 HA VAL A 1 -14.843 5.870 -4.045 1.00 0.00 H new ATOM 0 HB VAL A 1 -14.415 3.424 -4.765 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -16.637 3.279 -5.861 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -16.677 4.412 -4.488 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -16.608 5.034 -6.154 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.549 3.033 -7.216 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.531 4.790 -7.497 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.104 3.985 -6.803 1.00 0.00 H new ATOM 19 N VAL A 2 -12.225 6.467 -3.936 1.00 0.00 N ATOM 20 CA VAL A 2 -10.815 6.384 -3.497 1.00 0.00 C ATOM 21 C VAL A 2 -10.746 5.649 -2.162 1.00 0.00 C ATOM 22 O VAL A 2 -11.739 5.530 -1.470 1.00 0.00 O ATOM 23 CB VAL A 2 -10.265 7.797 -3.332 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.739 7.765 -3.454 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.838 8.693 -4.433 1.00 0.00 C ATOM 0 H VAL A 2 -12.688 7.361 -3.771 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.225 5.844 -4.237 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.547 8.187 -2.354 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.343 8.774 -3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.325 7.120 -2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.460 7.378 -4.434 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.448 9.704 -4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.550 8.301 -5.408 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.925 8.713 -4.357 1.00 0.00 H new ATOM 35 N TYR A 3 -9.580 5.179 -1.825 1.00 0.00 N ATOM 36 CA TYR A 3 -9.437 4.416 -0.550 1.00 0.00 C ATOM 37 C TYR A 3 -8.774 5.271 0.529 1.00 0.00 C ATOM 38 O TYR A 3 -8.640 6.469 0.388 1.00 0.00 O ATOM 39 CB TYR A 3 -8.570 3.186 -0.812 1.00 0.00 C ATOM 40 CG TYR A 3 -9.394 2.133 -1.559 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.523 2.182 -2.933 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.983 1.096 -0.871 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.222 1.201 -3.608 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.683 0.113 -1.544 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.807 0.160 -2.920 1.00 0.00 C ATOM 46 OH TYR A 3 -11.503 -0.820 -3.596 1.00 0.00 O ATOM 0 H TYR A 3 -8.724 5.287 -2.370 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.428 4.126 -0.200 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.695 3.463 -1.400 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.205 2.777 0.130 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.073 2.995 -3.484 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.897 1.050 0.205 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.311 1.250 -4.683 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.136 -0.697 -0.992 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.848 -1.477 -2.956 1.00 0.00 H new ATOM 56 N THR A 4 -8.369 4.626 1.588 1.00 0.00 N ATOM 57 CA THR A 4 -7.701 5.358 2.682 1.00 0.00 C ATOM 58 C THR A 4 -6.205 5.244 2.494 1.00 0.00 C ATOM 59 O THR A 4 -5.758 4.553 1.613 1.00 0.00 O ATOM 60 CB THR A 4 -8.091 4.731 4.007 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.866 3.589 3.668 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.035 5.637 4.783 1.00 0.00 C ATOM 0 H THR A 4 -8.475 3.622 1.736 1.00 0.00 H new ATOM 0 HA THR A 4 -7.999 6.406 2.673 1.00 0.00 H new ATOM 0 HB THR A 4 -7.198 4.529 4.599 1.00 0.00 H new ATOM 0 HG1 THR A 4 -9.151 3.132 4.487 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.299 5.163 5.729 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.545 6.591 4.979 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.939 5.807 4.198 1.00 0.00 H new ATOM 70 N ASP A 5 -5.452 5.926 3.299 1.00 0.00 N ATOM 71 CA ASP A 5 -3.991 5.825 3.157 1.00 0.00 C ATOM 72 C ASP A 5 -3.453 4.769 4.106 1.00 0.00 C ATOM 73 O ASP A 5 -4.017 4.525 5.155 1.00 0.00 O ATOM 74 CB ASP A 5 -3.378 7.162 3.512 1.00 0.00 C ATOM 75 CG ASP A 5 -4.408 8.272 3.281 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.578 8.620 2.124 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.966 8.705 4.274 1.00 0.00 O ATOM 0 H ASP A 5 -5.784 6.542 4.041 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.741 5.550 2.132 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.055 7.161 4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.492 7.341 2.903 1.00 0.00 H new ATOM 82 N CYS A 6 -2.378 4.166 3.720 1.00 0.00 N ATOM 83 CA CYS A 6 -1.773 3.153 4.575 1.00 0.00 C ATOM 84 C CYS A 6 -1.039 3.788 5.731 1.00 0.00 C ATOM 85 O CYS A 6 -0.781 4.975 5.743 1.00 0.00 O ATOM 86 CB CYS A 6 -0.724 2.414 3.759 1.00 0.00 C ATOM 87 SG CYS A 6 -0.668 2.679 1.981 1.00 0.00 S ATOM 0 H CYS A 6 -1.895 4.339 2.839 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.563 2.499 4.946 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.254 2.676 4.163 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.864 1.347 3.930 1.00 0.00 H new ATOM 92 N THR A 7 -0.722 2.972 6.680 1.00 0.00 N ATOM 93 CA THR A 7 0.084 3.457 7.832 1.00 0.00 C ATOM 94 C THR A 7 1.153 2.441 8.141 1.00 0.00 C ATOM 95 O THR A 7 1.807 2.492 9.163 1.00 0.00 O ATOM 96 CB THR A 7 -0.818 3.657 9.056 1.00 0.00 C ATOM 97 OG1 THR A 7 -1.516 2.430 9.202 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.903 4.700 8.788 1.00 0.00 C ATOM 0 H THR A 7 -0.983 1.987 6.715 1.00 0.00 H new ATOM 0 HA THR A 7 0.546 4.412 7.581 1.00 0.00 H new ATOM 0 HB THR A 7 -0.216 3.964 9.911 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.116 2.485 9.975 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.524 4.816 9.677 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.437 5.655 8.543 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.523 4.374 7.953 1.00 0.00 H new ATOM 106 N GLU A 8 1.302 1.539 7.239 1.00 0.00 N ATOM 107 CA GLU A 8 2.311 0.480 7.419 1.00 0.00 C ATOM 108 C GLU A 8 2.634 -0.215 6.112 1.00 0.00 C ATOM 109 O GLU A 8 2.026 0.039 5.091 1.00 0.00 O ATOM 110 CB GLU A 8 1.771 -0.550 8.409 1.00 0.00 C ATOM 111 CG GLU A 8 2.717 -0.643 9.589 1.00 0.00 C ATOM 112 CD GLU A 8 2.280 -1.796 10.497 1.00 0.00 C ATOM 113 OE1 GLU A 8 2.315 -2.912 10.005 1.00 0.00 O ATOM 114 OE2 GLU A 8 1.935 -1.495 11.627 1.00 0.00 O ATOM 0 H GLU A 8 0.765 1.485 6.374 1.00 0.00 H new ATOM 0 HA GLU A 8 3.226 0.940 7.792 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.775 -0.262 8.746 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.675 -1.522 7.926 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.737 -0.806 9.240 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.716 0.294 10.146 1.00 0.00 H new ATOM 121 N SER A 9 3.585 -1.097 6.184 1.00 0.00 N ATOM 122 CA SER A 9 4.009 -1.831 4.992 1.00 0.00 C ATOM 123 C SER A 9 3.123 -3.051 4.780 1.00 0.00 C ATOM 124 O SER A 9 2.544 -3.570 5.715 1.00 0.00 O ATOM 125 CB SER A 9 5.428 -2.293 5.249 1.00 0.00 C ATOM 126 OG SER A 9 5.853 -1.499 6.347 1.00 0.00 O ATOM 0 H SER A 9 4.088 -1.336 7.038 1.00 0.00 H new ATOM 0 HA SER A 9 3.941 -1.198 4.107 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.465 -3.356 5.487 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.062 -2.140 4.376 1.00 0.00 H new ATOM 0 HG SER A 9 6.774 -1.736 6.585 1.00 0.00 H new ATOM 132 N GLY A 10 3.031 -3.482 3.560 1.00 0.00 N ATOM 133 CA GLY A 10 2.210 -4.707 3.274 1.00 0.00 C ATOM 134 C GLY A 10 0.732 -4.381 2.972 1.00 0.00 C ATOM 135 O GLY A 10 0.046 -5.180 2.365 1.00 0.00 O ATOM 0 H GLY A 10 3.478 -3.053 2.750 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.641 -5.237 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.261 -5.381 4.129 1.00 0.00 H new ATOM 139 N GLN A 11 0.258 -3.231 3.395 1.00 0.00 N ATOM 140 CA GLN A 11 -1.188 -2.906 3.129 1.00 0.00 C ATOM 141 C GLN A 11 -1.521 -3.145 1.651 1.00 0.00 C ATOM 142 O GLN A 11 -0.660 -3.518 0.878 1.00 0.00 O ATOM 143 CB GLN A 11 -1.453 -1.433 3.471 1.00 0.00 C ATOM 144 CG GLN A 11 -2.141 -1.313 4.846 1.00 0.00 C ATOM 145 CD GLN A 11 -1.128 -1.630 5.945 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.065 -0.882 6.055 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -1.296 -2.555 6.715 1.00 0.00 N flip ATOM 0 H GLN A 11 0.789 -2.520 3.898 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.813 -3.550 3.747 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.513 -0.881 3.478 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.081 -0.983 2.703 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.538 -0.307 4.980 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.986 -2.000 4.904 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.126 -3.143 6.633 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.607 -2.744 7.443 1.00 0.00 H new ATOM 156 N ASN A 12 -2.765 -2.911 1.280 1.00 0.00 N ATOM 157 CA ASN A 12 -3.158 -3.168 -0.141 1.00 0.00 C ATOM 158 C ASN A 12 -4.044 -2.087 -0.696 1.00 0.00 C ATOM 159 O ASN A 12 -3.612 -1.270 -1.470 1.00 0.00 O ATOM 160 CB ASN A 12 -3.892 -4.526 -0.193 1.00 0.00 C ATOM 161 CG ASN A 12 -4.493 -4.780 -1.589 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.807 -3.872 -2.331 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.682 -6.013 -1.974 1.00 0.00 N ATOM 0 H ASN A 12 -3.506 -2.561 1.887 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.258 -3.181 -0.755 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.198 -5.328 0.059 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.684 -4.544 0.556 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.089 -6.205 -2.889 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.422 -6.785 -1.360 1.00 0.00 H new ATOM 170 N LEU A 13 -5.253 -2.103 -0.329 1.00 0.00 N ATOM 171 CA LEU A 13 -6.153 -1.110 -0.899 1.00 0.00 C ATOM 172 C LEU A 13 -5.962 0.236 -0.221 1.00 0.00 C ATOM 173 O LEU A 13 -6.918 0.868 0.169 1.00 0.00 O ATOM 174 CB LEU A 13 -7.596 -1.576 -0.708 1.00 0.00 C ATOM 175 CG LEU A 13 -7.881 -2.770 -1.635 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.279 -3.345 -1.323 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.837 -2.320 -3.113 1.00 0.00 C ATOM 0 H LEU A 13 -5.666 -2.754 0.338 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.932 -0.999 -1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.762 -1.862 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.284 -0.760 -0.928 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.121 -3.533 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.480 -4.191 -1.981 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.313 -3.676 -0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.033 -2.574 -1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.040 -3.174 -3.759 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.590 -1.550 -3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.850 -1.918 -3.342 1.00 0.00 H new ATOM 189 N CYS A 14 -4.721 0.643 -0.081 1.00 0.00 N ATOM 190 CA CYS A 14 -4.450 1.982 0.525 1.00 0.00 C ATOM 191 C CYS A 14 -3.762 2.884 -0.486 1.00 0.00 C ATOM 192 O CYS A 14 -3.860 2.677 -1.675 1.00 0.00 O ATOM 193 CB CYS A 14 -3.484 1.813 1.682 1.00 0.00 C ATOM 194 SG CYS A 14 -1.840 1.232 1.261 1.00 0.00 S ATOM 0 H CYS A 14 -3.895 0.112 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.398 2.414 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.389 2.772 2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.922 1.115 2.395 1.00 0.00 H new ATOM 199 N LEU A 15 -3.069 3.871 0.030 1.00 0.00 N ATOM 200 CA LEU A 15 -2.296 4.792 -0.856 1.00 0.00 C ATOM 201 C LEU A 15 -0.836 4.796 -0.465 1.00 0.00 C ATOM 202 O LEU A 15 -0.498 5.015 0.680 1.00 0.00 O ATOM 203 CB LEU A 15 -2.828 6.202 -0.720 1.00 0.00 C ATOM 204 CG LEU A 15 -4.283 6.219 -1.138 1.00 0.00 C ATOM 205 CD1 LEU A 15 -5.030 7.198 -0.259 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.373 6.658 -2.587 1.00 0.00 C ATOM 0 H LEU A 15 -3.007 4.077 1.027 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.402 4.445 -1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.727 6.545 0.310 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.249 6.885 -1.342 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.721 5.226 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.080 7.220 -0.550 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.948 6.887 0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.600 8.193 -0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.418 6.674 -2.898 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.948 7.656 -2.692 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.818 5.960 -3.214 1.00 0.00 H new ATOM 218 N CYS A 16 -0.003 4.574 -1.436 1.00 0.00 N ATOM 219 CA CYS A 16 1.480 4.551 -1.147 1.00 0.00 C ATOM 220 C CYS A 16 2.195 5.675 -1.882 1.00 0.00 C ATOM 221 O CYS A 16 2.744 6.569 -1.272 1.00 0.00 O ATOM 222 CB CYS A 16 2.078 3.218 -1.597 1.00 0.00 C ATOM 223 SG CYS A 16 1.516 1.720 -0.757 1.00 0.00 S ATOM 0 H CYS A 16 -0.264 4.408 -2.408 1.00 0.00 H new ATOM 0 HA CYS A 16 1.613 4.682 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.875 3.102 -2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.160 3.280 -1.483 1.00 0.00 H new ATOM 228 N GLU A 17 2.177 5.607 -3.179 1.00 0.00 N ATOM 229 CA GLU A 17 2.877 6.649 -3.964 1.00 0.00 C ATOM 230 C GLU A 17 2.026 7.914 -4.042 1.00 0.00 C ATOM 231 O GLU A 17 1.411 8.192 -5.050 1.00 0.00 O ATOM 232 CB GLU A 17 3.131 6.120 -5.374 1.00 0.00 C ATOM 233 CG GLU A 17 4.347 5.190 -5.346 1.00 0.00 C ATOM 234 CD GLU A 17 4.574 4.610 -6.742 1.00 0.00 C ATOM 235 OE1 GLU A 17 3.654 4.729 -7.533 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.655 4.079 -6.937 1.00 0.00 O ATOM 0 H GLU A 17 1.712 4.881 -3.724 1.00 0.00 H new ATOM 0 HA GLU A 17 3.822 6.891 -3.478 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.255 5.583 -5.738 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.306 6.948 -6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.231 5.738 -5.020 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.187 4.386 -4.628 1.00 0.00 H new ATOM 243 N GLY A 18 2.004 8.650 -2.965 1.00 0.00 N ATOM 244 CA GLY A 18 1.217 9.913 -2.957 1.00 0.00 C ATOM 245 C GLY A 18 -0.283 9.627 -2.884 1.00 0.00 C ATOM 246 O GLY A 18 -0.787 9.201 -1.863 1.00 0.00 O ATOM 0 H GLY A 18 2.493 8.433 -2.097 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.515 10.525 -2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.437 10.488 -3.856 1.00 0.00 H new ATOM 250 N SER A 19 -0.964 9.865 -3.978 1.00 0.00 N ATOM 251 CA SER A 19 -2.429 9.664 -3.998 1.00 0.00 C ATOM 252 C SER A 19 -2.789 8.456 -4.810 1.00 0.00 C ATOM 253 O SER A 19 -3.940 8.107 -4.972 1.00 0.00 O ATOM 254 CB SER A 19 -3.052 10.875 -4.634 1.00 0.00 C ATOM 255 OG SER A 19 -3.757 10.357 -5.750 1.00 0.00 O ATOM 0 H SER A 19 -0.559 10.190 -4.856 1.00 0.00 H new ATOM 0 HA SER A 19 -2.789 9.518 -2.979 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.721 11.388 -3.943 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.296 11.597 -4.941 1.00 0.00 H new ATOM 0 HG SER A 19 -4.433 9.718 -5.442 1.00 0.00 H new ATOM 261 N ASN A 20 -1.798 7.860 -5.300 1.00 0.00 N ATOM 262 CA ASN A 20 -2.004 6.638 -6.133 1.00 0.00 C ATOM 263 C ASN A 20 -2.243 5.420 -5.243 1.00 0.00 C ATOM 264 O ASN A 20 -1.463 5.136 -4.347 1.00 0.00 O ATOM 265 CB ASN A 20 -0.762 6.391 -6.979 1.00 0.00 C ATOM 266 CG ASN A 20 -0.483 7.624 -7.846 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.298 8.028 -8.651 1.00 0.00 O ATOM 268 ND2 ASN A 20 0.655 8.249 -7.710 1.00 0.00 N ATOM 0 H ASN A 20 -0.826 8.145 -5.177 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.874 6.792 -6.772 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.094 6.183 -6.337 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.907 5.514 -7.610 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.856 9.072 -8.278 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.343 7.914 -7.036 1.00 0.00 H new ATOM 275 N VAL A 21 -3.320 4.720 -5.500 1.00 0.00 N ATOM 276 CA VAL A 21 -3.597 3.514 -4.690 1.00 0.00 C ATOM 277 C VAL A 21 -2.547 2.478 -4.973 1.00 0.00 C ATOM 278 O VAL A 21 -2.020 2.405 -6.066 1.00 0.00 O ATOM 279 CB VAL A 21 -4.998 2.963 -5.010 1.00 0.00 C ATOM 280 CG1 VAL A 21 -4.999 1.420 -5.005 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.983 3.431 -3.941 1.00 0.00 C ATOM 0 H VAL A 21 -4.004 4.933 -6.226 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.570 3.774 -3.632 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.285 3.326 -5.997 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.001 1.056 -5.234 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.299 1.053 -5.756 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.698 1.059 -4.022 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.976 3.042 -4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.662 3.065 -2.966 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.015 4.520 -3.928 1.00 0.00 H new ATOM 291 N CYS A 22 -2.256 1.697 -3.990 1.00 0.00 N ATOM 292 CA CYS A 22 -1.209 0.672 -4.181 1.00 0.00 C ATOM 293 C CYS A 22 -1.564 -0.607 -3.436 1.00 0.00 C ATOM 294 O CYS A 22 -1.561 -0.632 -2.226 1.00 0.00 O ATOM 295 CB CYS A 22 0.066 1.228 -3.618 1.00 0.00 C ATOM 296 SG CYS A 22 1.453 1.498 -4.750 1.00 0.00 S ATOM 0 H CYS A 22 -2.691 1.720 -3.068 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.111 0.433 -5.240 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.167 2.181 -3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.405 0.554 -2.831 1.00 0.00 H new ATOM 301 N GLY A 23 -1.817 -1.656 -4.169 1.00 0.00 N ATOM 302 CA GLY A 23 -2.213 -2.923 -3.507 1.00 0.00 C ATOM 303 C GLY A 23 -2.904 -4.165 -4.078 1.00 0.00 C ATOM 304 O GLY A 23 -2.375 -5.256 -4.004 1.00 0.00 O ATOM 0 H GLY A 23 -1.767 -1.688 -5.187 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.289 -3.302 -3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.852 -2.611 -2.681 1.00 0.00 H new ATOM 308 N GLN A 24 -4.071 -3.982 -4.644 1.00 0.00 N ATOM 309 CA GLN A 24 -4.781 -5.144 -5.214 1.00 0.00 C ATOM 310 C GLN A 24 -3.961 -5.775 -6.330 1.00 0.00 C ATOM 311 O GLN A 24 -3.555 -5.109 -7.264 1.00 0.00 O ATOM 312 CB GLN A 24 -6.132 -4.683 -5.759 1.00 0.00 C ATOM 313 CG GLN A 24 -6.790 -5.836 -6.516 1.00 0.00 C ATOM 314 CD GLN A 24 -8.280 -5.547 -6.683 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.728 -5.135 -7.732 1.00 0.00 O ATOM 316 NE2 GLN A 24 -9.083 -5.751 -5.677 1.00 0.00 N ATOM 0 H GLN A 24 -4.550 -3.086 -4.731 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.931 -5.891 -4.434 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.774 -4.356 -4.942 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.998 -3.828 -6.421 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.321 -5.960 -7.492 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.648 -6.770 -5.973 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.714 -6.097 -4.792 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.081 -5.564 -5.775 1.00 0.00 H new ATOM 325 N GLY A 25 -3.740 -7.050 -6.214 1.00 0.00 N ATOM 326 CA GLY A 25 -2.917 -7.741 -7.234 1.00 0.00 C ATOM 327 C GLY A 25 -1.443 -7.649 -6.851 1.00 0.00 C ATOM 328 O GLY A 25 -0.646 -8.481 -7.241 1.00 0.00 O ATOM 0 H GLY A 25 -4.092 -7.640 -5.460 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.218 -8.786 -7.312 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.078 -7.289 -8.213 1.00 0.00 H new ATOM 332 N ASN A 26 -1.113 -6.625 -6.093 1.00 0.00 N ATOM 333 CA ASN A 26 0.273 -6.439 -5.666 1.00 0.00 C ATOM 334 C ASN A 26 0.348 -6.382 -4.129 1.00 0.00 C ATOM 335 O ASN A 26 -0.596 -6.716 -3.440 1.00 0.00 O ATOM 336 CB ASN A 26 0.724 -5.109 -6.232 1.00 0.00 C ATOM 337 CG ASN A 26 -0.429 -4.465 -7.002 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.499 -4.245 -6.473 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.249 -4.148 -8.256 1.00 0.00 N ATOM 0 H ASN A 26 -1.766 -5.916 -5.760 1.00 0.00 H new ATOM 0 HA ASN A 26 0.900 -7.261 -6.012 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.050 -4.451 -5.427 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.580 -5.254 -6.891 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.006 -3.717 -8.787 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.649 -4.331 -8.705 1.00 0.00 H new ATOM 346 N LYS A 27 1.473 -5.965 -3.636 1.00 0.00 N ATOM 347 CA LYS A 27 1.649 -5.828 -2.158 1.00 0.00 C ATOM 348 C LYS A 27 2.558 -4.632 -1.880 1.00 0.00 C ATOM 349 O LYS A 27 3.710 -4.636 -2.252 1.00 0.00 O ATOM 350 CB LYS A 27 2.315 -7.111 -1.612 1.00 0.00 C ATOM 351 CG LYS A 27 2.577 -6.989 -0.082 1.00 0.00 C ATOM 352 CD LYS A 27 3.527 -8.126 0.387 1.00 0.00 C ATOM 353 CE LYS A 27 4.608 -7.564 1.340 1.00 0.00 C ATOM 354 NZ LYS A 27 4.022 -7.274 2.679 1.00 0.00 N ATOM 0 H LYS A 27 2.289 -5.709 -4.192 1.00 0.00 H new ATOM 0 HA LYS A 27 0.683 -5.680 -1.676 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.674 -7.971 -1.809 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.255 -7.288 -2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.019 -6.018 0.143 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.634 -7.044 0.462 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.954 -8.902 0.894 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.001 -8.593 -0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.422 -8.282 1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.036 -6.654 0.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.239 -6.293 2.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.991 -7.402 2.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.426 -7.924 3.383 1.00 0.00 H new ATOM 368 N CYS A 28 2.044 -3.630 -1.235 1.00 0.00 N ATOM 369 CA CYS A 28 2.932 -2.481 -0.933 1.00 0.00 C ATOM 370 C CYS A 28 3.793 -2.728 0.242 1.00 0.00 C ATOM 371 O CYS A 28 3.572 -3.603 1.038 1.00 0.00 O ATOM 372 CB CYS A 28 2.160 -1.220 -0.653 1.00 0.00 C ATOM 373 SG CYS A 28 2.582 0.235 -1.625 1.00 0.00 S ATOM 0 H CYS A 28 1.079 -3.554 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 28 3.541 -2.361 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.101 -1.431 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.289 -0.972 0.400 1.00 0.00 H new ATOM 378 N ILE A 29 4.759 -1.913 0.301 1.00 0.00 N ATOM 379 CA ILE A 29 5.729 -1.950 1.407 1.00 0.00 C ATOM 380 C ILE A 29 6.237 -0.530 1.644 1.00 0.00 C ATOM 381 O ILE A 29 6.730 0.107 0.735 1.00 0.00 O ATOM 382 CB ILE A 29 6.885 -2.868 1.006 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.445 -4.351 1.044 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.078 -2.671 1.942 1.00 0.00 C ATOM 385 CD1 ILE A 29 5.990 -4.756 2.465 1.00 0.00 C ATOM 0 H ILE A 29 4.937 -1.187 -0.393 1.00 0.00 H new ATOM 0 HA ILE A 29 5.272 -2.328 2.321 1.00 0.00 H new ATOM 0 HB ILE A 29 7.179 -2.608 -0.011 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.630 -4.511 0.338 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.271 -4.988 0.727 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.890 -3.333 1.641 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.415 -1.636 1.889 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.781 -2.904 2.964 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.686 -5.803 2.465 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.815 -4.618 3.164 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.148 -4.134 2.769 1.00 0.00 H new ATOM 397 N LEU A 30 6.112 -0.052 2.855 1.00 0.00 N ATOM 398 CA LEU A 30 6.566 1.343 3.115 1.00 0.00 C ATOM 399 C LEU A 30 8.088 1.396 3.226 1.00 0.00 C ATOM 400 O LEU A 30 8.690 0.541 3.843 1.00 0.00 O ATOM 401 CB LEU A 30 5.980 1.860 4.453 1.00 0.00 C ATOM 402 CG LEU A 30 4.452 2.058 4.381 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.995 2.794 5.638 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.058 2.897 3.157 1.00 0.00 C ATOM 0 H LEU A 30 5.726 -0.553 3.655 1.00 0.00 H new ATOM 0 HA LEU A 30 6.224 1.962 2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.216 1.153 5.248 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.455 2.805 4.715 1.00 0.00 H new ATOM 0 HG LEU A 30 3.979 1.079 4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.916 2.941 5.601 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.251 2.204 6.518 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.492 3.763 5.693 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.975 3.020 3.133 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.533 3.876 3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.386 2.392 2.249 1.00 0.00 H new ATOM 416 N GLY A 31 8.696 2.400 2.624 1.00 0.00 N ATOM 417 CA GLY A 31 10.179 2.501 2.756 1.00 0.00 C ATOM 418 C GLY A 31 10.495 3.252 4.040 1.00 0.00 C ATOM 419 O GLY A 31 10.699 2.654 5.075 1.00 0.00 O ATOM 0 H GLY A 31 8.243 3.126 2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.627 1.507 2.778 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.602 3.023 1.897 1.00 0.00 H new ATOM 423 N SER A 32 10.535 4.549 3.944 1.00 0.00 N ATOM 424 CA SER A 32 10.734 5.364 5.162 1.00 0.00 C ATOM 425 C SER A 32 12.144 5.294 5.651 1.00 0.00 C ATOM 426 O SER A 32 12.611 6.171 6.315 1.00 0.00 O ATOM 427 CB SER A 32 9.799 4.845 6.228 1.00 0.00 C ATOM 428 OG SER A 32 9.455 5.996 6.985 1.00 0.00 O ATOM 0 H SER A 32 10.438 5.075 3.076 1.00 0.00 H new ATOM 0 HA SER A 32 10.523 6.408 4.929 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.916 4.379 5.790 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.283 4.091 6.849 1.00 0.00 H new ATOM 0 HG SER A 32 8.841 5.742 7.706 1.00 0.00 H new ATOM 434 N ASP A 33 12.805 4.318 5.218 1.00 0.00 N ATOM 435 CA ASP A 33 14.196 4.098 5.705 1.00 0.00 C ATOM 436 C ASP A 33 15.061 5.080 4.981 1.00 0.00 C ATOM 437 O ASP A 33 15.939 4.729 4.219 1.00 0.00 O ATOM 438 CB ASP A 33 14.627 2.663 5.375 1.00 0.00 C ATOM 439 CG ASP A 33 15.778 2.233 6.300 1.00 0.00 C ATOM 440 OD1 ASP A 33 16.188 3.069 7.089 1.00 0.00 O ATOM 441 OD2 ASP A 33 16.180 1.090 6.161 1.00 0.00 O ATOM 0 H ASP A 33 12.466 3.637 4.539 1.00 0.00 H new ATOM 0 HA ASP A 33 14.274 4.236 6.783 1.00 0.00 H new ATOM 0 HB2 ASP A 33 13.782 1.985 5.493 1.00 0.00 H new ATOM 0 HB3 ASP A 33 14.943 2.600 4.334 1.00 0.00 H new ATOM 446 N GLY A 34 14.787 6.308 5.249 1.00 0.00 N ATOM 447 CA GLY A 34 15.420 7.359 4.471 1.00 0.00 C ATOM 448 C GLY A 34 14.853 7.193 3.085 1.00 0.00 C ATOM 449 O GLY A 34 15.463 7.560 2.098 1.00 0.00 O ATOM 0 H GLY A 34 14.148 6.623 5.979 1.00 0.00 H new ATOM 0 HA2 GLY A 34 15.194 8.345 4.877 1.00 0.00 H new ATOM 0 HA3 GLY A 34 16.505 7.255 4.471 1.00 0.00 H new ATOM 453 N GLU A 35 13.653 6.621 3.051 1.00 0.00 N ATOM 454 CA GLU A 35 13.046 6.300 1.809 1.00 0.00 C ATOM 455 C GLU A 35 11.572 6.579 1.843 1.00 0.00 C ATOM 456 O GLU A 35 10.984 6.899 2.839 1.00 0.00 O ATOM 457 CB GLU A 35 13.228 4.813 1.560 1.00 0.00 C ATOM 458 CG GLU A 35 14.651 4.554 1.047 1.00 0.00 C ATOM 459 CD GLU A 35 14.799 3.080 0.680 1.00 0.00 C ATOM 460 OE1 GLU A 35 13.794 2.397 0.766 1.00 0.00 O ATOM 461 OE2 GLU A 35 15.913 2.717 0.333 1.00 0.00 O ATOM 0 H GLU A 35 13.102 6.380 3.875 1.00 0.00 H new ATOM 0 HA GLU A 35 13.509 6.903 1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.054 4.255 2.480 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.497 4.463 0.831 1.00 0.00 H new ATOM 0 HG2 GLU A 35 14.855 5.179 0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 35 15.379 4.824 1.811 1.00 0.00 H new ATOM 468 N LYS A 36 11.068 6.480 0.729 1.00 0.00 N ATOM 469 CA LYS A 36 9.619 6.681 0.496 1.00 0.00 C ATOM 470 C LYS A 36 8.865 5.337 0.420 1.00 0.00 C ATOM 471 O LYS A 36 9.456 4.282 0.374 1.00 0.00 O ATOM 472 CB LYS A 36 9.427 7.443 -0.838 1.00 0.00 C ATOM 473 CG LYS A 36 9.339 8.980 -0.608 1.00 0.00 C ATOM 474 CD LYS A 36 8.019 9.498 -1.190 1.00 0.00 C ATOM 475 CE LYS A 36 8.018 9.315 -2.716 1.00 0.00 C ATOM 476 NZ LYS A 36 7.571 10.570 -3.389 1.00 0.00 N ATOM 0 H LYS A 36 11.598 6.255 -0.113 1.00 0.00 H new ATOM 0 HA LYS A 36 9.214 7.252 1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.258 7.221 -1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.519 7.095 -1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.395 9.205 0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.182 9.481 -1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.180 8.960 -0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.889 10.551 -0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.018 9.048 -3.057 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.357 8.492 -2.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.575 10.432 -4.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.608 10.808 -3.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.218 11.346 -3.141 1.00 0.00 H new ATOM 490 N ASN A 37 7.569 5.423 0.419 1.00 0.00 N ATOM 491 CA ASN A 37 6.735 4.211 0.231 1.00 0.00 C ATOM 492 C ASN A 37 7.124 3.483 -1.057 1.00 0.00 C ATOM 493 O ASN A 37 7.871 4.006 -1.859 1.00 0.00 O ATOM 494 CB ASN A 37 5.264 4.643 0.129 1.00 0.00 C ATOM 495 CG ASN A 37 5.102 6.036 0.742 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.458 7.032 0.146 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.570 6.148 1.925 1.00 0.00 N ATOM 0 H ASN A 37 7.047 6.290 0.542 1.00 0.00 H new ATOM 0 HA ASN A 37 6.887 3.539 1.075 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.948 4.653 -0.914 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.626 3.928 0.649 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.454 7.069 2.347 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.269 5.314 2.430 1.00 0.00 H new ATOM 504 N GLN A 38 6.613 2.283 -1.235 1.00 0.00 N ATOM 505 CA GLN A 38 6.929 1.552 -2.481 1.00 0.00 C ATOM 506 C GLN A 38 5.873 0.493 -2.783 1.00 0.00 C ATOM 507 O GLN A 38 5.238 -0.028 -1.890 1.00 0.00 O ATOM 508 CB GLN A 38 8.286 0.866 -2.342 1.00 0.00 C ATOM 509 CG GLN A 38 8.525 -0.008 -3.582 1.00 0.00 C ATOM 510 CD GLN A 38 9.994 -0.433 -3.622 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.875 0.295 -3.211 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.299 -1.608 -4.105 1.00 0.00 N ATOM 0 H GLN A 38 6.003 1.796 -0.578 1.00 0.00 H new ATOM 0 HA GLN A 38 6.948 2.273 -3.298 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.077 1.610 -2.246 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.310 0.256 -1.439 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.880 -0.887 -3.552 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.269 0.545 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.563 -2.224 -4.452 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.273 -1.910 -4.135 1.00 0.00 H new ATOM 521 N CYS A 39 5.729 0.194 -4.049 1.00 0.00 N ATOM 522 CA CYS A 39 4.748 -0.845 -4.470 1.00 0.00 C ATOM 523 C CYS A 39 5.431 -2.074 -5.049 1.00 0.00 C ATOM 524 O CYS A 39 5.960 -2.030 -6.144 1.00 0.00 O ATOM 525 CB CYS A 39 3.821 -0.267 -5.524 1.00 0.00 C ATOM 526 SG CYS A 39 2.040 -0.370 -5.203 1.00 0.00 S ATOM 0 H CYS A 39 6.252 0.628 -4.810 1.00 0.00 H new ATOM 0 HA CYS A 39 4.192 -1.147 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.080 0.783 -5.663 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.024 -0.773 -6.468 1.00 0.00 H new ATOM 531 N VAL A 40 5.423 -3.148 -4.293 1.00 0.00 N ATOM 532 CA VAL A 40 5.975 -4.428 -4.843 1.00 0.00 C ATOM 533 C VAL A 40 4.841 -5.414 -5.068 1.00 0.00 C ATOM 534 O VAL A 40 3.805 -5.323 -4.468 1.00 0.00 O ATOM 535 CB VAL A 40 7.024 -5.034 -3.903 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.549 -4.970 -2.443 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.277 -6.496 -4.292 1.00 0.00 C ATOM 0 H VAL A 40 5.066 -3.195 -3.339 1.00 0.00 H new ATOM 0 HA VAL A 40 6.466 -4.211 -5.792 1.00 0.00 H new ATOM 0 HB VAL A 40 7.946 -4.460 -3.996 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.309 -5.405 -1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.382 -3.931 -2.160 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.619 -5.528 -2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.023 -6.927 -3.624 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.348 -7.060 -4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.640 -6.542 -5.319 1.00 0.00 H new ATOM 547 N THR A 41 5.079 -6.315 -5.944 1.00 0.00 N ATOM 548 CA THR A 41 4.049 -7.315 -6.298 1.00 0.00 C ATOM 549 C THR A 41 3.950 -8.437 -5.259 1.00 0.00 C ATOM 550 O THR A 41 4.907 -8.763 -4.588 1.00 0.00 O ATOM 551 CB THR A 41 4.385 -7.913 -7.668 1.00 0.00 C ATOM 552 OG1 THR A 41 3.189 -8.553 -8.092 1.00 0.00 O ATOM 553 CG2 THR A 41 5.419 -9.037 -7.558 1.00 0.00 C ATOM 0 H THR A 41 5.961 -6.412 -6.447 1.00 0.00 H new ATOM 0 HA THR A 41 3.084 -6.809 -6.324 1.00 0.00 H new ATOM 0 HB THR A 41 4.765 -7.131 -8.326 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.330 -8.961 -8.972 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.631 -9.435 -8.550 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.337 -8.645 -7.121 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.026 -9.832 -6.924 1.00 0.00 H new ATOM 561 N GLY A 42 2.776 -9.003 -5.169 1.00 0.00 N ATOM 562 CA GLY A 42 2.542 -10.102 -4.189 1.00 0.00 C ATOM 563 C GLY A 42 1.233 -10.527 -3.511 1.00 0.00 C ATOM 564 O GLY A 42 0.321 -10.995 -4.162 1.00 0.00 O ATOM 0 H GLY A 42 1.966 -8.750 -5.735 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.904 -11.002 -4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.228 -9.894 -3.367 1.00 0.00 H new ATOM 568 N GLU A 43 1.165 -10.355 -2.218 1.00 0.00 N ATOM 569 CA GLU A 43 -0.099 -10.700 -1.500 1.00 0.00 C ATOM 570 C GLU A 43 -0.215 -9.886 -0.211 1.00 0.00 C ATOM 571 O GLU A 43 0.406 -10.206 0.785 1.00 0.00 O ATOM 572 CB GLU A 43 -0.105 -12.190 -1.163 1.00 0.00 C ATOM 573 CG GLU A 43 -1.555 -12.636 -0.935 1.00 0.00 C ATOM 574 CD GLU A 43 -1.569 -13.905 -0.078 1.00 0.00 C ATOM 575 OE1 GLU A 43 -1.384 -13.752 1.117 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.767 -14.955 -0.669 1.00 0.00 O ATOM 0 H GLU A 43 1.919 -9.995 -1.633 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.946 -10.466 -2.145 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.344 -12.763 -1.975 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.493 -12.378 -0.271 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.117 -11.844 -0.440 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.044 -12.824 -1.891 1.00 0.00 H new ATOM 583 N GLY A 44 -1.016 -8.853 -0.264 1.00 0.00 N ATOM 584 CA GLY A 44 -1.197 -7.984 0.940 1.00 0.00 C ATOM 585 C GLY A 44 -2.634 -8.074 1.457 1.00 0.00 C ATOM 586 O GLY A 44 -3.374 -8.962 1.080 1.00 0.00 O ATOM 0 H GLY A 44 -1.552 -8.573 -1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.503 -8.289 1.723 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.959 -6.950 0.688 1.00 0.00 H new ATOM 590 N THR A 45 -2.991 -7.151 2.315 1.00 0.00 N ATOM 591 CA THR A 45 -4.366 -7.159 2.887 1.00 0.00 C ATOM 592 C THR A 45 -4.970 -5.724 2.852 1.00 0.00 C ATOM 593 O THR A 45 -4.244 -4.755 2.966 1.00 0.00 O ATOM 594 CB THR A 45 -4.250 -7.644 4.339 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.432 -8.387 4.586 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.288 -6.487 5.343 1.00 0.00 C ATOM 0 H THR A 45 -2.389 -6.395 2.642 1.00 0.00 H new ATOM 0 HA THR A 45 -5.020 -7.813 2.310 1.00 0.00 H new ATOM 0 HB THR A 45 -3.315 -8.192 4.456 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.418 -8.728 5.504 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.203 -6.881 6.356 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.458 -5.808 5.147 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.230 -5.948 5.242 1.00 0.00 H new ATOM 604 N PRO A 46 -6.294 -5.611 2.692 1.00 0.00 N ATOM 605 CA PRO A 46 -6.960 -4.297 2.725 1.00 0.00 C ATOM 606 C PRO A 46 -6.728 -3.596 4.072 1.00 0.00 C ATOM 607 O PRO A 46 -6.699 -4.233 5.102 1.00 0.00 O ATOM 608 CB PRO A 46 -8.459 -4.607 2.562 1.00 0.00 C ATOM 609 CG PRO A 46 -8.608 -6.152 2.454 1.00 0.00 C ATOM 610 CD PRO A 46 -7.200 -6.753 2.459 1.00 0.00 C ATOM 0 HA PRO A 46 -6.575 -3.636 1.948 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.024 -4.226 3.413 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.857 -4.120 1.671 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.193 -6.540 3.288 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.137 -6.423 1.540 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.095 -7.505 3.241 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.978 -7.245 1.512 1.00 0.00 H new ATOM 618 N GLU A 47 -6.577 -2.298 4.038 1.00 0.00 N ATOM 619 CA GLU A 47 -6.343 -1.554 5.299 1.00 0.00 C ATOM 620 C GLU A 47 -7.652 -1.495 6.154 1.00 0.00 C ATOM 621 O GLU A 47 -8.633 -0.931 5.714 1.00 0.00 O ATOM 622 CB GLU A 47 -5.928 -0.123 4.925 1.00 0.00 C ATOM 623 CG GLU A 47 -5.266 0.570 6.128 1.00 0.00 C ATOM 624 CD GLU A 47 -6.348 1.135 7.049 1.00 0.00 C ATOM 625 OE1 GLU A 47 -7.082 1.982 6.566 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.380 0.688 8.184 1.00 0.00 O ATOM 0 H GLU A 47 -6.606 -1.728 3.193 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.570 -2.053 5.883 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.236 -0.146 4.083 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.802 0.445 4.604 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.644 -0.140 6.673 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.611 1.371 5.785 1.00 0.00 H new ATOM 633 N PRO A 48 -7.656 -2.077 7.369 1.00 0.00 N ATOM 634 CA PRO A 48 -8.854 -2.029 8.225 1.00 0.00 C ATOM 635 C PRO A 48 -9.125 -0.604 8.718 1.00 0.00 C ATOM 636 O PRO A 48 -8.317 -0.028 9.421 1.00 0.00 O ATOM 637 CB PRO A 48 -8.529 -2.929 9.425 1.00 0.00 C ATOM 638 CG PRO A 48 -7.040 -3.357 9.298 1.00 0.00 C ATOM 639 CD PRO A 48 -6.518 -2.817 7.954 1.00 0.00 C ATOM 0 HA PRO A 48 -9.740 -2.354 7.679 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -8.696 -2.396 10.361 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -9.180 -3.803 9.436 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -6.454 -2.957 10.126 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -6.948 -4.442 9.337 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -5.656 -2.165 8.099 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -6.198 -3.629 7.301 1.00 0.00 H new ATOM 647 N GLN A 49 -10.260 -0.069 8.338 1.00 0.00 N ATOM 648 CA GLN A 49 -10.620 1.313 8.778 1.00 0.00 C ATOM 649 C GLN A 49 -11.915 1.292 9.593 1.00 0.00 C ATOM 650 O GLN A 49 -12.434 2.373 9.813 1.00 0.00 O ATOM 651 CB GLN A 49 -10.822 2.183 7.539 1.00 0.00 C ATOM 652 CG GLN A 49 -11.625 1.401 6.501 1.00 0.00 C ATOM 653 CD GLN A 49 -12.607 2.345 5.806 1.00 0.00 C ATOM 654 OE1 GLN A 49 -13.753 2.462 6.192 1.00 0.00 O ATOM 655 NE2 GLN A 49 -12.200 3.035 4.778 1.00 0.00 N ATOM 656 OXT GLN A 49 -12.312 0.195 9.952 1.00 0.00 O ATOM 0 H GLN A 49 -10.950 -0.529 7.744 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.819 1.713 9.400 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -11.346 3.101 7.806 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.857 2.476 7.125 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.954 0.952 5.769 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -12.165 0.585 6.981 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -11.239 2.941 4.449 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -12.842 3.669 4.302 1.00 0.00 H new TER 665 GLN A 49