USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 49 GLN : amide:sc= 0.606 K(o=0.61,f=-4.3!) USER MOD Set 1.2: A 50 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 150:sc= -0.0677 USER MOD Set 2.2: A 11 GLN : amide:sc= -0.0542 K(o=0.59,f=-3.8) USER MOD Set 2.3: A 47 LYS NZ :NH3+ -132:sc= 0.711 (180deg=-0.853) USER MOD Single : A 1 VAL N :NH3+ -118:sc= -0.101 (180deg=-0.287) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.0707 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.37 USER MOD Single : A 12 ASN : amide:sc= -0.53 K(o=-0.53,f=-3.1!) USER MOD Single : A 19 SER OG : rot -46:sc= 0.723 USER MOD Single : A 20 ASN : amide:sc= 1.08 K(o=1.1,f=-0.021) USER MOD Single : A 24 GLN : amide:sc=-0.00969 X(o=-0.0097,f=-0.26) USER MOD Single : A 26 ASN : amide:sc= -0.888 K(o=-0.89,f=-6.1!) USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 1.53 (180deg=1.49) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.023) USER MOD Single : A 37 ASN : amide:sc=-0.00406 K(o=-0.0041,f=-1.4) 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 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0805 USER MOD Single : A 51 HIS : no HD1:sc= -0.369 X(o=-0.37,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.346 14.431 -0.489 1.00 3.10 N ATOM 2 CA VAL A 1 -8.230 13.761 -1.181 1.00 2.97 C ATOM 3 C VAL A 1 -8.777 12.489 -1.813 1.00 2.39 C ATOM 4 O VAL A 1 -9.702 11.912 -1.245 1.00 2.51 O ATOM 5 CB VAL A 1 -7.046 13.476 -0.231 1.00 3.43 C ATOM 6 CG1 VAL A 1 -6.474 14.786 0.329 1.00 4.59 C ATOM 7 CG2 VAL A 1 -7.406 12.524 0.922 1.00 3.62 C ATOM 0 H1 VAL A 1 -9.510 15.365 -0.917 1.00 3.10 H new ATOM 0 H2 VAL A 1 -10.206 13.854 -0.578 1.00 3.10 H new ATOM 0 H3 VAL A 1 -9.110 14.548 0.517 1.00 3.10 H new ATOM 0 HA VAL A 1 -7.826 14.415 -1.954 1.00 2.97 H new ATOM 0 HB VAL A 1 -6.290 12.972 -0.832 1.00 3.43 H new ATOM 0 HG11 VAL A 1 -5.641 14.564 0.996 1.00 4.59 H new ATOM 0 HG12 VAL A 1 -6.124 15.411 -0.493 1.00 4.59 H new ATOM 0 HG13 VAL A 1 -7.250 15.315 0.882 1.00 4.59 H new ATOM 0 HG21 VAL A 1 -6.530 12.366 1.551 1.00 3.62 H new ATOM 0 HG22 VAL A 1 -8.207 12.961 1.518 1.00 3.62 H new ATOM 0 HG23 VAL A 1 -7.737 11.569 0.515 1.00 3.62 H new ATOM 17 N VAL A 2 -8.258 12.095 -2.976 1.00 2.15 N ATOM 18 CA VAL A 2 -8.638 10.871 -3.665 1.00 1.75 C ATOM 19 C VAL A 2 -7.494 9.878 -3.466 1.00 1.23 C ATOM 20 O VAL A 2 -6.345 10.294 -3.320 1.00 1.52 O ATOM 21 CB VAL A 2 -8.909 11.171 -5.154 1.00 2.33 C ATOM 22 CG1 VAL A 2 -9.322 9.909 -5.925 1.00 2.25 C ATOM 23 CG2 VAL A 2 -10.027 12.214 -5.295 1.00 2.95 C ATOM 0 H VAL A 2 -7.547 12.632 -3.472 1.00 2.15 H new ATOM 0 HA VAL A 2 -9.559 10.445 -3.266 1.00 1.75 H new ATOM 0 HB VAL A 2 -7.979 11.553 -5.574 1.00 2.33 H new ATOM 0 HG11 VAL A 2 -9.504 10.164 -6.969 1.00 2.25 H new ATOM 0 HG12 VAL A 2 -8.524 9.169 -5.865 1.00 2.25 H new ATOM 0 HG13 VAL A 2 -10.232 9.497 -5.488 1.00 2.25 H new ATOM 0 HG21 VAL A 2 -10.206 12.415 -6.351 1.00 2.95 H new ATOM 0 HG22 VAL A 2 -10.940 11.833 -4.838 1.00 2.95 H new ATOM 0 HG23 VAL A 2 -9.729 13.136 -4.796 1.00 2.95 H new ATOM 33 N TYR A 3 -7.815 8.584 -3.441 1.00 0.85 N ATOM 34 CA TYR A 3 -6.853 7.497 -3.376 1.00 0.51 C ATOM 35 C TYR A 3 -7.124 6.554 -4.543 1.00 0.50 C ATOM 36 O TYR A 3 -8.229 6.538 -5.085 1.00 0.62 O ATOM 37 CB TYR A 3 -6.991 6.760 -2.040 1.00 0.72 C ATOM 38 CG TYR A 3 -6.158 7.334 -0.916 1.00 0.48 C ATOM 39 CD1 TYR A 3 -4.837 6.896 -0.739 1.00 1.17 C ATOM 40 CD2 TYR A 3 -6.723 8.271 -0.032 1.00 1.03 C ATOM 41 CE1 TYR A 3 -4.099 7.338 0.367 1.00 1.58 C ATOM 42 CE2 TYR A 3 -5.983 8.716 1.072 1.00 1.28 C ATOM 43 CZ TYR A 3 -4.685 8.223 1.282 1.00 1.38 C ATOM 44 OH TYR A 3 -3.975 8.636 2.368 1.00 1.96 O ATOM 0 H TYR A 3 -8.782 8.260 -3.466 1.00 0.85 H new ATOM 0 HA TYR A 3 -5.835 7.882 -3.444 1.00 0.51 H new ATOM 0 HB2 TYR A 3 -8.039 6.771 -1.740 1.00 0.72 H new ATOM 0 HB3 TYR A 3 -6.712 5.716 -2.185 1.00 0.72 H new ATOM 0 HD1 TYR A 3 -4.390 6.220 -1.453 1.00 1.17 H new ATOM 0 HD2 TYR A 3 -7.721 8.645 -0.203 1.00 1.03 H new ATOM 0 HE1 TYR A 3 -3.084 6.999 0.514 1.00 1.58 H new ATOM 0 HE2 TYR A 3 -6.409 9.434 1.757 1.00 1.28 H new ATOM 0 HH TYR A 3 -4.522 9.248 2.903 1.00 1.96 H new ATOM 54 N THR A 4 -6.107 5.782 -4.914 1.00 0.51 N ATOM 55 CA THR A 4 -6.123 4.779 -5.964 1.00 0.59 C ATOM 56 C THR A 4 -5.170 3.669 -5.510 1.00 0.41 C ATOM 57 O THR A 4 -4.511 3.817 -4.476 1.00 0.36 O ATOM 58 CB THR A 4 -5.676 5.409 -7.293 1.00 0.86 C ATOM 59 OG1 THR A 4 -4.463 6.114 -7.113 1.00 0.95 O ATOM 60 CG2 THR A 4 -6.721 6.386 -7.842 1.00 1.19 C ATOM 0 H THR A 4 -5.196 5.847 -4.459 1.00 0.51 H new ATOM 0 HA THR A 4 -7.121 4.373 -6.131 1.00 0.59 H new ATOM 0 HB THR A 4 -5.547 4.593 -8.005 1.00 0.86 H new ATOM 0 HG1 THR A 4 -4.185 6.510 -7.965 1.00 0.95 H new ATOM 0 HG21 THR A 4 -6.366 6.809 -8.782 1.00 1.19 H new ATOM 0 HG22 THR A 4 -7.659 5.857 -8.013 1.00 1.19 H new ATOM 0 HG23 THR A 4 -6.883 7.188 -7.122 1.00 1.19 H new ATOM 68 N ASP A 5 -5.107 2.558 -6.244 1.00 0.46 N ATOM 69 CA ASP A 5 -4.290 1.416 -5.858 1.00 0.51 C ATOM 70 C ASP A 5 -2.797 1.767 -5.902 1.00 0.58 C ATOM 71 O ASP A 5 -2.395 2.751 -6.528 1.00 0.56 O ATOM 72 CB ASP A 5 -4.598 0.214 -6.773 1.00 0.69 C ATOM 73 CG ASP A 5 -5.938 -0.466 -6.506 1.00 0.85 C ATOM 74 OD1 ASP A 5 -6.798 0.175 -5.865 1.00 1.40 O ATOM 75 OD2 ASP A 5 -6.091 -1.605 -6.995 1.00 1.95 O ATOM 0 H ASP A 5 -5.619 2.428 -7.117 1.00 0.46 H new ATOM 0 HA ASP A 5 -4.536 1.146 -4.831 1.00 0.51 H new ATOM 0 HB2 ASP A 5 -4.577 0.550 -7.810 1.00 0.69 H new ATOM 0 HB3 ASP A 5 -3.803 -0.524 -6.660 1.00 0.69 H new ATOM 80 N CYS A 6 -1.962 0.884 -5.345 1.00 0.70 N ATOM 81 CA CYS A 6 -0.546 0.860 -5.699 1.00 0.57 C ATOM 82 C CYS A 6 -0.324 0.071 -6.979 1.00 0.43 C ATOM 83 O CYS A 6 -1.137 -0.761 -7.374 1.00 0.58 O ATOM 84 CB CYS A 6 0.355 0.268 -4.622 1.00 0.78 C ATOM 85 SG CYS A 6 0.826 1.435 -3.346 1.00 1.29 S ATOM 0 H CYS A 6 -2.241 0.186 -4.656 1.00 0.70 H new ATOM 0 HA CYS A 6 -0.272 1.908 -5.825 1.00 0.57 H new ATOM 0 HB2 CYS A 6 -0.156 -0.576 -4.158 1.00 0.78 H new ATOM 0 HB3 CYS A 6 1.257 -0.125 -5.092 1.00 0.78 H new ATOM 90 N THR A 7 0.792 0.398 -7.639 1.00 0.40 N ATOM 91 CA THR A 7 1.187 -0.145 -8.925 1.00 0.49 C ATOM 92 C THR A 7 2.409 -1.061 -8.790 1.00 0.45 C ATOM 93 O THR A 7 2.753 -1.737 -9.757 1.00 0.70 O ATOM 94 CB THR A 7 1.424 1.030 -9.894 1.00 0.70 C ATOM 95 OG1 THR A 7 2.283 2.019 -9.346 1.00 0.84 O ATOM 96 CG2 THR A 7 0.087 1.725 -10.177 1.00 0.78 C ATOM 0 H THR A 7 1.463 1.073 -7.272 1.00 0.40 H new ATOM 0 HA THR A 7 0.394 -0.775 -9.329 1.00 0.49 H new ATOM 0 HB THR A 7 1.879 0.611 -10.791 1.00 0.70 H new ATOM 0 HG1 THR A 7 2.781 2.456 -10.068 1.00 0.84 H new ATOM 0 HG21 THR A 7 0.248 2.557 -10.862 1.00 0.78 H new ATOM 0 HG22 THR A 7 -0.605 1.013 -10.627 1.00 0.78 H new ATOM 0 HG23 THR A 7 -0.333 2.099 -9.244 1.00 0.78 H new ATOM 104 N GLU A 8 3.074 -1.068 -7.625 1.00 0.41 N ATOM 105 CA GLU A 8 4.391 -1.665 -7.438 1.00 0.43 C ATOM 106 C GLU A 8 4.448 -2.193 -6.003 1.00 0.42 C ATOM 107 O GLU A 8 3.980 -1.517 -5.085 1.00 0.59 O ATOM 108 CB GLU A 8 5.488 -0.606 -7.695 1.00 0.64 C ATOM 109 CG GLU A 8 4.976 0.534 -8.590 1.00 1.93 C ATOM 110 CD GLU A 8 5.958 1.661 -8.835 1.00 2.46 C ATOM 111 OE1 GLU A 8 7.131 1.361 -9.137 1.00 2.83 O ATOM 112 OE2 GLU A 8 5.470 2.810 -8.705 1.00 3.36 O ATOM 0 H GLU A 8 2.698 -0.649 -6.774 1.00 0.41 H new ATOM 0 HA GLU A 8 4.562 -2.482 -8.139 1.00 0.43 H new ATOM 0 HB2 GLU A 8 5.830 -0.197 -6.744 1.00 0.64 H new ATOM 0 HB3 GLU A 8 6.349 -1.080 -8.166 1.00 0.64 H new ATOM 0 HG2 GLU A 8 4.684 0.114 -9.553 1.00 1.93 H new ATOM 0 HG3 GLU A 8 4.076 0.951 -8.138 1.00 1.93 H new ATOM 119 N SER A 9 4.976 -3.402 -5.790 1.00 0.37 N ATOM 120 CA SER A 9 5.028 -3.961 -4.445 1.00 0.35 C ATOM 121 C SER A 9 5.942 -3.117 -3.564 1.00 0.37 C ATOM 122 O SER A 9 6.905 -2.530 -4.052 1.00 0.49 O ATOM 123 CB SER A 9 5.506 -5.417 -4.463 1.00 0.38 C ATOM 124 OG SER A 9 4.412 -6.266 -4.740 1.00 0.42 O ATOM 0 H SER A 9 5.365 -3.999 -6.519 1.00 0.37 H new ATOM 0 HA SER A 9 4.019 -3.946 -4.034 1.00 0.35 H new ATOM 0 HB2 SER A 9 6.282 -5.547 -5.217 1.00 0.38 H new ATOM 0 HB3 SER A 9 5.949 -5.678 -3.502 1.00 0.38 H new ATOM 0 HG SER A 9 4.716 -7.198 -4.754 1.00 0.42 H new ATOM 130 N GLY A 10 5.655 -3.082 -2.260 1.00 0.37 N ATOM 131 CA GLY A 10 6.515 -2.375 -1.320 1.00 0.43 C ATOM 132 C GLY A 10 6.014 -0.959 -1.033 1.00 0.34 C ATOM 133 O GLY A 10 6.629 -0.241 -0.240 1.00 0.46 O ATOM 0 H GLY A 10 4.842 -3.531 -1.839 1.00 0.37 H new ATOM 0 HA2 GLY A 10 6.569 -2.936 -0.387 1.00 0.43 H new ATOM 0 HA3 GLY A 10 7.527 -2.326 -1.722 1.00 0.43 H new ATOM 137 N GLN A 11 4.912 -0.549 -1.671 1.00 0.40 N ATOM 138 CA GLN A 11 4.438 0.816 -1.627 1.00 0.37 C ATOM 139 C GLN A 11 3.299 1.012 -0.628 1.00 0.36 C ATOM 140 O GLN A 11 2.488 0.112 -0.444 1.00 0.71 O ATOM 141 CB GLN A 11 3.955 1.206 -3.018 1.00 0.48 C ATOM 142 CG GLN A 11 5.043 1.507 -4.039 1.00 1.05 C ATOM 143 CD GLN A 11 4.425 1.867 -5.391 1.00 1.13 C ATOM 144 OE1 GLN A 11 3.414 1.299 -5.809 1.00 2.40 O ATOM 145 NE2 GLN A 11 5.028 2.828 -6.079 1.00 1.42 N ATOM 0 H GLN A 11 4.328 -1.169 -2.233 1.00 0.40 H new ATOM 0 HA GLN A 11 5.265 1.446 -1.301 1.00 0.37 H new ATOM 0 HB2 GLN A 11 3.333 0.399 -3.405 1.00 0.48 H new ATOM 0 HB3 GLN A 11 3.316 2.084 -2.927 1.00 0.48 H new ATOM 0 HG2 GLN A 11 5.664 2.330 -3.686 1.00 1.05 H new ATOM 0 HG3 GLN A 11 5.695 0.641 -4.150 1.00 1.05 H new ATOM 0 HE21 GLN A 11 5.863 3.277 -5.703 1.00 1.42 H new ATOM 0 HE22 GLN A 11 4.656 3.118 -6.984 1.00 1.42 H new ATOM 154 N ASN A 12 3.214 2.189 -0.004 1.00 0.38 N ATOM 155 CA ASN A 12 2.160 2.550 0.941 1.00 0.44 C ATOM 156 C ASN A 12 1.312 3.695 0.391 1.00 0.32 C ATOM 157 O ASN A 12 1.538 4.143 -0.733 1.00 0.34 O ATOM 158 CB ASN A 12 2.793 2.890 2.297 1.00 0.62 C ATOM 159 CG ASN A 12 3.501 4.238 2.396 1.00 0.69 C ATOM 160 OD1 ASN A 12 3.653 4.968 1.426 1.00 0.71 O ATOM 161 ND2 ASN A 12 3.964 4.575 3.595 1.00 1.17 N ATOM 0 H ASN A 12 3.895 2.935 -0.147 1.00 0.38 H new ATOM 0 HA ASN A 12 1.485 1.706 1.085 1.00 0.44 H new ATOM 0 HB2 ASN A 12 2.012 2.858 3.056 1.00 0.62 H new ATOM 0 HB3 ASN A 12 3.511 2.108 2.545 1.00 0.62 H new ATOM 0 HD21 ASN A 12 4.458 5.458 3.721 1.00 1.17 H new ATOM 0 HD22 ASN A 12 3.825 3.950 4.389 1.00 1.17 H new ATOM 168 N LEU A 13 0.353 4.185 1.190 1.00 0.35 N ATOM 169 CA LEU A 13 -0.413 5.388 0.853 1.00 0.36 C ATOM 170 C LEU A 13 -1.149 5.196 -0.475 1.00 0.35 C ATOM 171 O LEU A 13 -1.060 6.001 -1.399 1.00 0.45 O ATOM 172 CB LEU A 13 0.505 6.631 0.890 1.00 0.44 C ATOM 173 CG LEU A 13 0.480 7.410 2.216 1.00 0.72 C ATOM 174 CD1 LEU A 13 -0.666 8.424 2.241 1.00 1.47 C ATOM 175 CD2 LEU A 13 0.376 6.519 3.458 1.00 2.36 C ATOM 0 H LEU A 13 0.090 3.761 2.080 1.00 0.35 H new ATOM 0 HA LEU A 13 -1.187 5.561 1.601 1.00 0.36 H new ATOM 0 HB2 LEU A 13 1.529 6.316 0.689 1.00 0.44 H new ATOM 0 HB3 LEU A 13 0.215 7.304 0.083 1.00 0.44 H new ATOM 0 HG LEU A 13 1.442 7.921 2.258 1.00 0.72 H new ATOM 0 HD11 LEU A 13 -0.658 8.959 3.191 1.00 1.47 H new ATOM 0 HD12 LEU A 13 -0.542 9.134 1.423 1.00 1.47 H new ATOM 0 HD13 LEU A 13 -1.616 7.902 2.127 1.00 1.47 H new ATOM 0 HD21 LEU A 13 0.364 7.142 4.353 1.00 2.36 H new ATOM 0 HD22 LEU A 13 -0.543 5.934 3.410 1.00 2.36 H new ATOM 0 HD23 LEU A 13 1.233 5.846 3.496 1.00 2.36 H new ATOM 187 N CYS A 14 -1.916 4.112 -0.536 1.00 0.43 N ATOM 188 CA CYS A 14 -2.623 3.665 -1.719 1.00 0.39 C ATOM 189 C CYS A 14 -3.572 2.565 -1.285 1.00 0.38 C ATOM 190 O CYS A 14 -3.382 1.972 -0.225 1.00 0.46 O ATOM 191 CB CYS A 14 -1.630 3.104 -2.723 1.00 0.50 C ATOM 192 SG CYS A 14 -0.805 1.622 -2.106 1.00 1.16 S ATOM 0 H CYS A 14 -2.064 3.503 0.269 1.00 0.43 H new ATOM 0 HA CYS A 14 -3.164 4.490 -2.183 1.00 0.39 H new ATOM 0 HB2 CYS A 14 -2.148 2.869 -3.653 1.00 0.50 H new ATOM 0 HB3 CYS A 14 -0.884 3.863 -2.957 1.00 0.50 H new ATOM 197 N LEU A 15 -4.592 2.307 -2.089 1.00 0.28 N ATOM 198 CA LEU A 15 -5.588 1.278 -1.827 1.00 0.27 C ATOM 199 C LEU A 15 -4.959 -0.090 -2.078 1.00 0.36 C ATOM 200 O LEU A 15 -4.085 -0.222 -2.937 1.00 0.74 O ATOM 201 CB LEU A 15 -6.837 1.549 -2.678 1.00 0.27 C ATOM 202 CG LEU A 15 -7.370 2.985 -2.515 1.00 0.27 C ATOM 203 CD1 LEU A 15 -8.507 3.289 -3.489 1.00 0.37 C ATOM 204 CD2 LEU A 15 -7.908 3.237 -1.108 1.00 0.37 C ATOM 0 H LEU A 15 -4.754 2.816 -2.958 1.00 0.28 H new ATOM 0 HA LEU A 15 -5.915 1.293 -0.787 1.00 0.27 H new ATOM 0 HB2 LEU A 15 -6.602 1.370 -3.727 1.00 0.27 H new ATOM 0 HB3 LEU A 15 -7.620 0.842 -2.402 1.00 0.27 H new ATOM 0 HG LEU A 15 -6.516 3.632 -2.717 1.00 0.27 H new ATOM 0 HD11 LEU A 15 -8.852 4.312 -3.338 1.00 0.37 H new ATOM 0 HD12 LEU A 15 -8.150 3.173 -4.512 1.00 0.37 H new ATOM 0 HD13 LEU A 15 -9.332 2.599 -3.312 1.00 0.37 H new ATOM 0 HD21 LEU A 15 -8.274 4.261 -1.036 1.00 0.37 H new ATOM 0 HD22 LEU A 15 -8.724 2.545 -0.901 1.00 0.37 H new ATOM 0 HD23 LEU A 15 -7.110 3.085 -0.381 1.00 0.37 H new ATOM 216 N CYS A 16 -5.331 -1.089 -1.270 1.00 0.41 N ATOM 217 CA CYS A 16 -4.650 -2.383 -1.338 1.00 0.44 C ATOM 218 C CYS A 16 -5.688 -3.479 -1.223 1.00 0.48 C ATOM 219 O CYS A 16 -5.927 -4.218 -2.174 1.00 0.57 O ATOM 220 CB CYS A 16 -3.569 -2.493 -0.256 1.00 0.41 C ATOM 221 SG CYS A 16 -2.513 -3.968 -0.351 1.00 0.45 S ATOM 0 H CYS A 16 -6.079 -1.029 -0.580 1.00 0.41 H new ATOM 0 HA CYS A 16 -4.135 -2.485 -2.293 1.00 0.44 H new ATOM 0 HB2 CYS A 16 -2.934 -1.609 -0.311 1.00 0.41 H new ATOM 0 HB3 CYS A 16 -4.054 -2.477 0.720 1.00 0.41 H new ATOM 226 N GLU A 17 -6.360 -3.521 -0.075 1.00 0.49 N ATOM 227 CA GLU A 17 -7.526 -4.368 0.108 1.00 0.59 C ATOM 228 C GLU A 17 -8.780 -3.552 -0.212 1.00 0.54 C ATOM 229 O GLU A 17 -9.272 -2.797 0.627 1.00 0.62 O ATOM 230 CB GLU A 17 -7.505 -4.943 1.526 1.00 0.76 C ATOM 231 CG GLU A 17 -6.311 -5.904 1.636 1.00 0.98 C ATOM 232 CD GLU A 17 -6.106 -6.418 3.050 1.00 1.88 C ATOM 233 OE1 GLU A 17 -6.990 -7.170 3.511 1.00 2.96 O ATOM 234 OE2 GLU A 17 -5.061 -6.047 3.631 1.00 2.77 O ATOM 0 H GLU A 17 -6.110 -2.971 0.747 1.00 0.49 H new ATOM 0 HA GLU A 17 -7.522 -5.220 -0.572 1.00 0.59 H new ATOM 0 HB2 GLU A 17 -7.417 -4.142 2.260 1.00 0.76 H new ATOM 0 HB3 GLU A 17 -8.437 -5.468 1.737 1.00 0.76 H new ATOM 0 HG2 GLU A 17 -6.466 -6.749 0.965 1.00 0.98 H new ATOM 0 HG3 GLU A 17 -5.407 -5.394 1.304 1.00 0.98 H new ATOM 241 N GLY A 18 -9.298 -3.689 -1.435 1.00 0.48 N ATOM 242 CA GLY A 18 -10.481 -2.963 -1.874 1.00 0.54 C ATOM 243 C GLY A 18 -10.254 -1.460 -1.726 1.00 0.44 C ATOM 244 O GLY A 18 -9.197 -0.963 -2.095 1.00 0.35 O ATOM 0 H GLY A 18 -8.906 -4.307 -2.145 1.00 0.48 H new ATOM 0 HA2 GLY A 18 -10.702 -3.205 -2.913 1.00 0.54 H new ATOM 0 HA3 GLY A 18 -11.345 -3.269 -1.285 1.00 0.54 H new ATOM 248 N SER A 19 -11.217 -0.740 -1.142 1.00 0.53 N ATOM 249 CA SER A 19 -11.101 0.700 -0.939 1.00 0.50 C ATOM 250 C SER A 19 -10.395 1.044 0.380 1.00 0.50 C ATOM 251 O SER A 19 -10.483 2.190 0.822 1.00 0.61 O ATOM 252 CB SER A 19 -12.496 1.331 -0.972 1.00 0.66 C ATOM 253 OG SER A 19 -12.406 2.741 -1.013 1.00 0.65 O ATOM 0 H SER A 19 -12.091 -1.139 -0.800 1.00 0.53 H new ATOM 0 HA SER A 19 -10.489 1.105 -1.745 1.00 0.50 H new ATOM 0 HB2 SER A 19 -13.043 0.971 -1.844 1.00 0.66 H new ATOM 0 HB3 SER A 19 -13.061 1.023 -0.092 1.00 0.66 H new ATOM 0 HG SER A 19 -11.756 3.047 -0.346 1.00 0.65 H new ATOM 259 N ASN A 20 -9.720 0.089 1.026 1.00 0.51 N ATOM 260 CA ASN A 20 -8.962 0.362 2.239 1.00 0.53 C ATOM 261 C ASN A 20 -7.543 0.788 1.865 1.00 0.38 C ATOM 262 O ASN A 20 -6.833 0.065 1.158 1.00 0.36 O ATOM 263 CB ASN A 20 -8.927 -0.857 3.161 1.00 0.64 C ATOM 264 CG ASN A 20 -10.321 -1.352 3.535 1.00 0.76 C ATOM 265 OD1 ASN A 20 -10.981 -0.777 4.395 1.00 1.37 O ATOM 266 ND2 ASN A 20 -10.786 -2.419 2.894 1.00 1.49 N ATOM 0 H ASN A 20 -9.686 -0.884 0.723 1.00 0.51 H new ATOM 0 HA ASN A 20 -9.455 1.169 2.782 1.00 0.53 H new ATOM 0 HB2 ASN A 20 -8.379 -1.662 2.671 1.00 0.64 H new ATOM 0 HB3 ASN A 20 -8.379 -0.605 4.069 1.00 0.64 H new ATOM 0 HD21 ASN A 20 -11.714 -2.781 3.112 1.00 1.49 H new ATOM 0 HD22 ASN A 20 -10.215 -2.876 2.184 1.00 1.49 H new ATOM 273 N VAL A 21 -7.136 1.964 2.352 1.00 0.37 N ATOM 274 CA VAL A 21 -5.795 2.501 2.179 1.00 0.33 C ATOM 275 C VAL A 21 -4.811 1.705 3.038 1.00 0.40 C ATOM 276 O VAL A 21 -5.044 1.493 4.227 1.00 0.57 O ATOM 277 CB VAL A 21 -5.766 3.997 2.562 1.00 0.58 C ATOM 278 CG1 VAL A 21 -4.345 4.579 2.503 1.00 1.58 C ATOM 279 CG2 VAL A 21 -6.658 4.847 1.647 1.00 2.06 C ATOM 0 H VAL A 21 -7.748 2.578 2.889 1.00 0.37 H new ATOM 0 HA VAL A 21 -5.502 2.412 1.133 1.00 0.33 H new ATOM 0 HB VAL A 21 -6.142 4.039 3.584 1.00 0.58 H new ATOM 0 HG11 VAL A 21 -4.372 5.633 2.780 1.00 1.58 H new ATOM 0 HG12 VAL A 21 -3.701 4.038 3.196 1.00 1.58 H new ATOM 0 HG13 VAL A 21 -3.953 4.480 1.491 1.00 1.58 H new ATOM 0 HG21 VAL A 21 -6.605 5.891 1.955 1.00 2.06 H new ATOM 0 HG22 VAL A 21 -6.315 4.755 0.617 1.00 2.06 H new ATOM 0 HG23 VAL A 21 -7.689 4.499 1.719 1.00 2.06 H new ATOM 289 N CYS A 22 -3.679 1.315 2.451 1.00 0.34 N ATOM 290 CA CYS A 22 -2.569 0.730 3.176 1.00 0.35 C ATOM 291 C CYS A 22 -1.852 1.829 3.959 1.00 0.55 C ATOM 292 O CYS A 22 -0.997 2.545 3.427 1.00 0.63 O ATOM 293 CB CYS A 22 -1.640 -0.023 2.224 1.00 0.25 C ATOM 294 SG CYS A 22 -0.410 -1.045 3.067 1.00 0.30 S ATOM 0 H CYS A 22 -3.513 1.401 1.448 1.00 0.34 H new ATOM 0 HA CYS A 22 -2.933 -0.008 3.891 1.00 0.35 H new ATOM 0 HB2 CYS A 22 -2.240 -0.657 1.571 1.00 0.25 H new ATOM 0 HB3 CYS A 22 -1.126 0.697 1.587 1.00 0.25 H new ATOM 299 N GLY A 23 -2.302 1.990 5.207 1.00 0.83 N ATOM 300 CA GLY A 23 -1.888 3.019 6.145 1.00 1.18 C ATOM 301 C GLY A 23 -0.371 3.193 6.256 1.00 0.85 C ATOM 302 O GLY A 23 0.409 2.262 6.051 1.00 0.61 O ATOM 0 H GLY A 23 -3.004 1.367 5.605 1.00 0.83 H new ATOM 0 HA2 GLY A 23 -2.330 3.969 5.844 1.00 1.18 H new ATOM 0 HA3 GLY A 23 -2.288 2.779 7.130 1.00 1.18 H new ATOM 306 N GLN A 24 0.039 4.413 6.613 1.00 0.97 N ATOM 307 CA GLN A 24 1.422 4.738 6.909 1.00 0.84 C ATOM 308 C GLN A 24 2.019 3.725 7.894 1.00 0.44 C ATOM 309 O GLN A 24 1.340 3.282 8.817 1.00 0.46 O ATOM 310 CB GLN A 24 1.514 6.180 7.424 1.00 1.23 C ATOM 311 CG GLN A 24 0.677 6.434 8.693 1.00 3.06 C ATOM 312 CD GLN A 24 1.535 6.844 9.888 1.00 3.70 C ATOM 313 OE1 GLN A 24 2.602 6.285 10.120 1.00 4.05 O ATOM 314 NE2 GLN A 24 1.084 7.831 10.658 1.00 4.83 N ATOM 0 H GLN A 24 -0.594 5.207 6.703 1.00 0.97 H new ATOM 0 HA GLN A 24 2.016 4.672 5.997 1.00 0.84 H new ATOM 0 HB2 GLN A 24 2.557 6.417 7.633 1.00 1.23 H new ATOM 0 HB3 GLN A 24 1.184 6.860 6.638 1.00 1.23 H new ATOM 0 HG2 GLN A 24 -0.055 7.216 8.491 1.00 3.06 H new ATOM 0 HG3 GLN A 24 0.119 5.531 8.943 1.00 3.06 H new ATOM 0 HE21 GLN A 24 0.193 8.279 10.443 1.00 4.83 H new ATOM 0 HE22 GLN A 24 1.629 8.139 11.463 1.00 4.83 H new ATOM 323 N GLY A 25 3.271 3.324 7.660 1.00 0.54 N ATOM 324 CA GLY A 25 3.923 2.281 8.441 1.00 0.65 C ATOM 325 C GLY A 25 3.625 0.874 7.914 1.00 0.64 C ATOM 326 O GLY A 25 4.193 -0.095 8.421 1.00 0.97 O ATOM 0 H GLY A 25 3.857 3.716 6.923 1.00 0.54 H new ATOM 0 HA2 GLY A 25 5.000 2.447 8.433 1.00 0.65 H new ATOM 0 HA3 GLY A 25 3.597 2.352 9.479 1.00 0.65 H new ATOM 330 N ASN A 26 2.782 0.742 6.884 1.00 0.42 N ATOM 331 CA ASN A 26 2.458 -0.520 6.224 1.00 0.34 C ATOM 332 C ASN A 26 2.787 -0.383 4.737 1.00 0.38 C ATOM 333 O ASN A 26 3.044 0.731 4.292 1.00 0.59 O ATOM 334 CB ASN A 26 0.967 -0.859 6.415 1.00 0.42 C ATOM 335 CG ASN A 26 0.416 -0.706 7.836 1.00 0.64 C ATOM 336 OD1 ASN A 26 1.128 -0.417 8.790 1.00 1.55 O ATOM 337 ND2 ASN A 26 -0.880 -0.948 8.010 1.00 1.06 N ATOM 0 H ASN A 26 2.292 1.539 6.476 1.00 0.42 H new ATOM 0 HA ASN A 26 3.043 -1.329 6.661 1.00 0.34 H new ATOM 0 HB2 ASN A 26 0.383 -0.222 5.751 1.00 0.42 H new ATOM 0 HB3 ASN A 26 0.806 -1.888 6.094 1.00 0.42 H new ATOM 0 HD21 ASN A 26 -1.288 -0.894 8.943 1.00 1.06 H new ATOM 0 HD22 ASN A 26 -1.466 -1.188 7.210 1.00 1.06 H new ATOM 344 N LYS A 27 2.810 -1.479 3.963 1.00 0.38 N ATOM 345 CA LYS A 27 3.113 -1.473 2.539 1.00 0.53 C ATOM 346 C LYS A 27 2.304 -2.550 1.810 1.00 0.39 C ATOM 347 O LYS A 27 1.920 -3.536 2.442 1.00 0.36 O ATOM 348 CB LYS A 27 4.625 -1.660 2.371 1.00 0.91 C ATOM 349 CG LYS A 27 5.130 -3.111 2.294 1.00 1.22 C ATOM 350 CD LYS A 27 6.376 -3.329 3.164 1.00 1.17 C ATOM 351 CE LYS A 27 5.949 -3.630 4.604 1.00 1.78 C ATOM 352 NZ LYS A 27 7.062 -3.517 5.556 1.00 2.70 N ATOM 0 H LYS A 27 2.613 -2.411 4.326 1.00 0.38 H new ATOM 0 HA LYS A 27 2.826 -0.522 2.089 1.00 0.53 H new ATOM 0 HB2 LYS A 27 4.935 -1.142 1.463 1.00 0.91 H new ATOM 0 HB3 LYS A 27 5.125 -1.168 3.205 1.00 0.91 H new ATOM 0 HG2 LYS A 27 4.339 -3.788 2.616 1.00 1.22 H new ATOM 0 HG3 LYS A 27 5.362 -3.361 1.259 1.00 1.22 H new ATOM 0 HD2 LYS A 27 6.968 -4.155 2.769 1.00 1.17 H new ATOM 0 HD3 LYS A 27 7.009 -2.442 3.139 1.00 1.17 H new ATOM 0 HE2 LYS A 27 5.155 -2.943 4.895 1.00 1.78 H new ATOM 0 HE3 LYS A 27 5.534 -4.636 4.654 1.00 1.78 H new ATOM 0 HZ1 LYS A 27 6.733 -3.779 6.507 1.00 2.70 H new ATOM 0 HZ2 LYS A 27 7.832 -4.154 5.268 1.00 2.70 H new ATOM 0 HZ3 LYS A 27 7.410 -2.537 5.568 1.00 2.70 H new ATOM 366 N CYS A 28 2.051 -2.382 0.507 1.00 0.41 N ATOM 367 CA CYS A 28 1.161 -3.257 -0.239 1.00 0.31 C ATOM 368 C CYS A 28 2.035 -4.135 -1.106 1.00 0.34 C ATOM 369 O CYS A 28 2.919 -3.637 -1.805 1.00 0.51 O ATOM 370 CB CYS A 28 0.158 -2.488 -1.106 1.00 0.43 C ATOM 371 SG CYS A 28 -1.098 -3.553 -1.891 1.00 0.52 S ATOM 0 H CYS A 28 2.461 -1.634 -0.053 1.00 0.41 H new ATOM 0 HA CYS A 28 0.563 -3.841 0.460 1.00 0.31 H new ATOM 0 HB2 CYS A 28 -0.344 -1.742 -0.490 1.00 0.43 H new ATOM 0 HB3 CYS A 28 0.701 -1.948 -1.882 1.00 0.43 H new ATOM 376 N ILE A 29 1.826 -5.438 -1.015 1.00 0.26 N ATOM 377 CA ILE A 29 2.477 -6.412 -1.867 1.00 0.29 C ATOM 378 C ILE A 29 1.466 -6.736 -2.975 1.00 0.31 C ATOM 379 O ILE A 29 0.420 -7.336 -2.715 1.00 0.41 O ATOM 380 CB ILE A 29 2.958 -7.596 -1.009 1.00 0.36 C ATOM 381 CG1 ILE A 29 3.790 -7.124 0.202 1.00 0.56 C ATOM 382 CG2 ILE A 29 3.789 -8.587 -1.828 1.00 0.53 C ATOM 383 CD1 ILE A 29 5.043 -6.312 -0.148 1.00 1.30 C ATOM 0 H ILE A 29 1.188 -5.853 -0.335 1.00 0.26 H new ATOM 0 HA ILE A 29 3.388 -6.060 -2.352 1.00 0.29 H new ATOM 0 HB ILE A 29 2.059 -8.096 -0.649 1.00 0.36 H new ATOM 0 HG12 ILE A 29 3.153 -6.520 0.848 1.00 0.56 H new ATOM 0 HG13 ILE A 29 4.092 -7.998 0.779 1.00 0.56 H new ATOM 0 HG21 ILE A 29 4.110 -9.409 -1.188 1.00 0.53 H new ATOM 0 HG22 ILE A 29 3.185 -8.979 -2.646 1.00 0.53 H new ATOM 0 HG23 ILE A 29 4.664 -8.080 -2.234 1.00 0.53 H new ATOM 0 HD11 ILE A 29 5.559 -6.027 0.769 1.00 1.30 H new ATOM 0 HD12 ILE A 29 5.707 -6.916 -0.766 1.00 1.30 H new ATOM 0 HD13 ILE A 29 4.754 -5.415 -0.696 1.00 1.30 H new ATOM 395 N LEU A 30 1.741 -6.242 -4.188 1.00 0.34 N ATOM 396 CA LEU A 30 0.906 -6.420 -5.368 1.00 0.46 C ATOM 397 C LEU A 30 1.003 -7.869 -5.824 1.00 0.62 C ATOM 398 O LEU A 30 1.894 -8.227 -6.595 1.00 1.27 O ATOM 399 CB LEU A 30 1.363 -5.499 -6.515 1.00 0.59 C ATOM 400 CG LEU A 30 0.444 -4.291 -6.728 1.00 0.73 C ATOM 401 CD1 LEU A 30 0.750 -3.188 -5.710 1.00 2.13 C ATOM 402 CD2 LEU A 30 0.638 -3.816 -8.172 1.00 1.94 C ATOM 0 H LEU A 30 2.579 -5.691 -4.375 1.00 0.34 H new ATOM 0 HA LEU A 30 -0.122 -6.165 -5.110 1.00 0.46 H new ATOM 0 HB2 LEU A 30 2.373 -5.146 -6.307 1.00 0.59 H new ATOM 0 HB3 LEU A 30 1.411 -6.077 -7.438 1.00 0.59 H new ATOM 0 HG LEU A 30 -0.600 -4.564 -6.572 1.00 0.73 H new ATOM 0 HD11 LEU A 30 0.086 -2.341 -5.881 1.00 2.13 H new ATOM 0 HD12 LEU A 30 0.597 -3.571 -4.701 1.00 2.13 H new ATOM 0 HD13 LEU A 30 1.785 -2.866 -5.823 1.00 2.13 H new ATOM 0 HD21 LEU A 30 -0.002 -2.954 -8.361 1.00 1.94 H new ATOM 0 HD22 LEU A 30 1.680 -3.534 -8.326 1.00 1.94 H new ATOM 0 HD23 LEU A 30 0.375 -4.621 -8.858 1.00 1.94 H new ATOM 414 N GLY A 31 0.079 -8.705 -5.354 1.00 0.81 N ATOM 415 CA GLY A 31 0.138 -10.121 -5.646 1.00 0.94 C ATOM 416 C GLY A 31 1.385 -10.744 -5.022 1.00 1.82 C ATOM 417 O GLY A 31 2.220 -10.066 -4.432 1.00 2.97 O ATOM 0 H GLY A 31 -0.711 -8.421 -4.774 1.00 0.81 H new ATOM 0 HA2 GLY A 31 -0.754 -10.615 -5.261 1.00 0.94 H new ATOM 0 HA3 GLY A 31 0.148 -10.276 -6.725 1.00 0.94 H new ATOM 421 N SER A 32 1.499 -12.061 -5.147 1.00 1.74 N ATOM 422 CA SER A 32 2.616 -12.853 -4.656 1.00 2.73 C ATOM 423 C SER A 32 2.301 -14.265 -5.133 1.00 3.07 C ATOM 424 O SER A 32 1.470 -14.938 -4.534 1.00 3.72 O ATOM 425 CB SER A 32 2.737 -12.764 -3.122 1.00 3.45 C ATOM 426 OG SER A 32 3.913 -13.416 -2.688 1.00 3.89 O ATOM 0 H SER A 32 0.788 -12.626 -5.611 1.00 1.74 H new ATOM 0 HA SER A 32 3.580 -12.504 -5.027 1.00 2.73 H new ATOM 0 HB2 SER A 32 2.755 -11.719 -2.811 1.00 3.45 H new ATOM 0 HB3 SER A 32 1.865 -13.221 -2.654 1.00 3.45 H new ATOM 0 HG SER A 32 3.981 -13.352 -1.712 1.00 3.89 H new ATOM 432 N ASP A 33 2.844 -14.653 -6.287 1.00 3.16 N ATOM 433 CA ASP A 33 2.686 -15.989 -6.852 1.00 3.62 C ATOM 434 C ASP A 33 1.209 -16.384 -7.000 1.00 3.05 C ATOM 435 O ASP A 33 0.823 -17.522 -6.740 1.00 3.43 O ATOM 436 CB ASP A 33 3.506 -17.001 -6.034 1.00 4.61 C ATOM 437 CG ASP A 33 4.982 -16.630 -5.918 1.00 4.97 C ATOM 438 OD1 ASP A 33 5.435 -15.800 -6.740 1.00 4.63 O ATOM 439 OD2 ASP A 33 5.634 -17.185 -5.009 1.00 6.22 O ATOM 0 H ASP A 33 3.415 -14.035 -6.864 1.00 3.16 H new ATOM 0 HA ASP A 33 3.081 -15.990 -7.868 1.00 3.62 H new ATOM 0 HB2 ASP A 33 3.079 -17.080 -5.034 1.00 4.61 H new ATOM 0 HB3 ASP A 33 3.421 -17.985 -6.496 1.00 4.61 H new ATOM 444 N GLY A 34 0.391 -15.440 -7.482 1.00 2.41 N ATOM 445 CA GLY A 34 -1.019 -15.624 -7.765 1.00 2.13 C ATOM 446 C GLY A 34 -1.939 -15.171 -6.630 1.00 1.80 C ATOM 447 O GLY A 34 -3.158 -15.328 -6.735 1.00 1.71 O ATOM 0 H GLY A 34 0.715 -14.495 -7.690 1.00 2.41 H new ATOM 0 HA2 GLY A 34 -1.274 -15.072 -8.670 1.00 2.13 H new ATOM 0 HA3 GLY A 34 -1.204 -16.678 -7.972 1.00 2.13 H new ATOM 451 N GLU A 35 -1.379 -14.541 -5.593 1.00 1.74 N ATOM 452 CA GLU A 35 -2.180 -13.939 -4.540 1.00 1.44 C ATOM 453 C GLU A 35 -2.816 -12.628 -5.016 1.00 1.22 C ATOM 454 O GLU A 35 -2.550 -12.114 -6.102 1.00 1.39 O ATOM 455 CB GLU A 35 -1.334 -13.744 -3.266 1.00 1.57 C ATOM 456 CG GLU A 35 -1.511 -14.879 -2.243 1.00 1.81 C ATOM 457 CD GLU A 35 -1.035 -16.256 -2.705 1.00 2.02 C ATOM 458 OE1 GLU A 35 -1.590 -16.748 -3.710 1.00 2.78 O ATOM 459 OE2 GLU A 35 -0.186 -16.821 -1.982 1.00 2.86 O ATOM 0 H GLU A 35 -0.372 -14.438 -5.466 1.00 1.74 H new ATOM 0 HA GLU A 35 -2.997 -14.616 -4.291 1.00 1.44 H new ATOM 0 HB2 GLU A 35 -0.282 -13.674 -3.543 1.00 1.57 H new ATOM 0 HB3 GLU A 35 -1.605 -12.797 -2.799 1.00 1.57 H new ATOM 0 HG2 GLU A 35 -0.972 -14.613 -1.333 1.00 1.81 H new ATOM 0 HG3 GLU A 35 -2.567 -14.947 -1.980 1.00 1.81 H new ATOM 466 N LYS A 36 -3.673 -12.103 -4.147 1.00 0.97 N ATOM 467 CA LYS A 36 -4.323 -10.807 -4.197 1.00 0.87 C ATOM 468 C LYS A 36 -3.367 -9.739 -3.649 1.00 0.63 C ATOM 469 O LYS A 36 -2.280 -10.047 -3.167 1.00 0.68 O ATOM 470 CB LYS A 36 -5.617 -10.874 -3.358 1.00 0.99 C ATOM 471 CG LYS A 36 -6.543 -12.018 -3.817 1.00 1.35 C ATOM 472 CD LYS A 36 -6.656 -13.142 -2.768 1.00 3.13 C ATOM 473 CE LYS A 36 -6.948 -14.523 -3.379 1.00 4.01 C ATOM 474 NZ LYS A 36 -8.075 -14.510 -4.334 1.00 4.16 N ATOM 0 H LYS A 36 -3.953 -12.625 -3.316 1.00 0.97 H new ATOM 0 HA LYS A 36 -4.578 -10.543 -5.223 1.00 0.87 H new ATOM 0 HB2 LYS A 36 -5.361 -11.013 -2.308 1.00 0.99 H new ATOM 0 HB3 LYS A 36 -6.148 -9.925 -3.434 1.00 0.99 H new ATOM 0 HG2 LYS A 36 -7.535 -11.617 -4.024 1.00 1.35 H new ATOM 0 HG3 LYS A 36 -6.166 -12.434 -4.751 1.00 1.35 H new ATOM 0 HD2 LYS A 36 -5.727 -13.193 -2.200 1.00 3.13 H new ATOM 0 HD3 LYS A 36 -7.447 -12.891 -2.062 1.00 3.13 H new ATOM 0 HE2 LYS A 36 -6.054 -14.885 -3.887 1.00 4.01 H new ATOM 0 HE3 LYS A 36 -7.167 -15.229 -2.578 1.00 4.01 H new ATOM 0 HZ1 LYS A 36 -8.277 -15.481 -4.646 1.00 4.16 H new ATOM 0 HZ2 LYS A 36 -8.918 -14.113 -3.871 1.00 4.16 H new ATOM 0 HZ3 LYS A 36 -7.825 -13.927 -5.158 1.00 4.16 H new ATOM 488 N ASN A 37 -3.800 -8.481 -3.687 1.00 0.60 N ATOM 489 CA ASN A 37 -3.203 -7.421 -2.880 1.00 0.48 C ATOM 490 C ASN A 37 -3.378 -7.678 -1.369 1.00 0.49 C ATOM 491 O ASN A 37 -4.492 -7.865 -0.888 1.00 0.71 O ATOM 492 CB ASN A 37 -3.813 -6.076 -3.279 1.00 0.46 C ATOM 493 CG ASN A 37 -3.271 -5.568 -4.612 1.00 0.78 C ATOM 494 OD1 ASN A 37 -2.927 -6.349 -5.494 1.00 1.72 O ATOM 495 ND2 ASN A 37 -3.169 -4.252 -4.775 1.00 0.88 N ATOM 0 H ASN A 37 -4.572 -8.169 -4.276 1.00 0.60 H new ATOM 0 HA ASN A 37 -2.130 -7.405 -3.073 1.00 0.48 H new ATOM 0 HB2 ASN A 37 -4.896 -6.176 -3.344 1.00 0.46 H new ATOM 0 HB3 ASN A 37 -3.607 -5.341 -2.501 1.00 0.46 H new ATOM 0 HD21 ASN A 37 -2.799 -3.873 -5.647 1.00 0.88 H new ATOM 0 HD22 ASN A 37 -3.461 -3.621 -4.028 1.00 0.88 H new ATOM 502 N GLN A 38 -2.252 -7.672 -0.651 1.00 0.45 N ATOM 503 CA GLN A 38 -2.022 -7.821 0.788 1.00 0.36 C ATOM 504 C GLN A 38 -1.352 -6.538 1.336 1.00 0.24 C ATOM 505 O GLN A 38 -0.312 -6.156 0.792 1.00 0.41 O ATOM 506 CB GLN A 38 -0.995 -8.962 0.962 1.00 0.43 C ATOM 507 CG GLN A 38 -1.273 -10.240 0.154 1.00 1.28 C ATOM 508 CD GLN A 38 -2.186 -11.169 0.959 1.00 2.61 C ATOM 509 OE1 GLN A 38 -3.389 -11.235 0.729 1.00 4.19 O ATOM 510 NE2 GLN A 38 -1.622 -11.890 1.927 1.00 3.00 N ATOM 0 H GLN A 38 -1.361 -7.545 -1.131 1.00 0.45 H new ATOM 0 HA GLN A 38 -2.963 -8.013 1.304 1.00 0.36 H new ATOM 0 HB2 GLN A 38 -0.011 -8.585 0.684 1.00 0.43 H new ATOM 0 HB3 GLN A 38 -0.948 -9.226 2.019 1.00 0.43 H new ATOM 0 HG2 GLN A 38 -1.743 -9.986 -0.796 1.00 1.28 H new ATOM 0 HG3 GLN A 38 -0.336 -10.746 -0.078 1.00 1.28 H new ATOM 0 HE21 GLN A 38 -0.619 -11.817 2.099 1.00 3.00 H new ATOM 0 HE22 GLN A 38 -2.193 -12.515 2.496 1.00 3.00 H new ATOM 519 N CYS A 39 -1.875 -5.887 2.392 1.00 0.31 N ATOM 520 CA CYS A 39 -1.198 -4.752 3.050 1.00 0.24 C ATOM 521 C CYS A 39 -0.521 -5.219 4.344 1.00 0.33 C ATOM 522 O CYS A 39 -1.208 -5.577 5.298 1.00 0.47 O ATOM 523 CB CYS A 39 -2.193 -3.635 3.381 1.00 0.32 C ATOM 524 SG CYS A 39 -1.503 -2.272 4.360 1.00 0.35 S ATOM 0 H CYS A 39 -2.772 -6.130 2.811 1.00 0.31 H new ATOM 0 HA CYS A 39 -0.449 -4.365 2.359 1.00 0.24 H new ATOM 0 HB2 CYS A 39 -2.589 -3.231 2.449 1.00 0.32 H new ATOM 0 HB3 CYS A 39 -3.034 -4.065 3.924 1.00 0.32 H new ATOM 529 N VAL A 40 0.816 -5.237 4.389 1.00 0.40 N ATOM 530 CA VAL A 40 1.592 -5.771 5.512 1.00 0.52 C ATOM 531 C VAL A 40 2.377 -4.666 6.216 1.00 0.62 C ATOM 532 O VAL A 40 2.686 -3.639 5.621 1.00 0.78 O ATOM 533 CB VAL A 40 2.528 -6.887 5.021 1.00 0.58 C ATOM 534 CG1 VAL A 40 1.720 -8.083 4.521 1.00 0.59 C ATOM 535 CG2 VAL A 40 3.417 -6.414 3.871 1.00 0.81 C ATOM 0 H VAL A 40 1.398 -4.875 3.633 1.00 0.40 H new ATOM 0 HA VAL A 40 0.900 -6.193 6.241 1.00 0.52 H new ATOM 0 HB VAL A 40 3.150 -7.169 5.871 1.00 0.58 H new ATOM 0 HG11 VAL A 40 2.399 -8.863 4.177 1.00 0.59 H new ATOM 0 HG12 VAL A 40 1.103 -8.470 5.332 1.00 0.59 H new ATOM 0 HG13 VAL A 40 1.080 -7.770 3.696 1.00 0.59 H new ATOM 0 HG21 VAL A 40 4.064 -7.231 3.552 1.00 0.81 H new ATOM 0 HG22 VAL A 40 2.793 -6.097 3.035 1.00 0.81 H new ATOM 0 HG23 VAL A 40 4.029 -5.576 4.205 1.00 0.81 H new ATOM 545 N THR A 41 2.710 -4.866 7.489 1.00 0.61 N ATOM 546 CA THR A 41 3.248 -3.812 8.338 1.00 0.55 C ATOM 547 C THR A 41 4.771 -3.664 8.147 1.00 0.66 C ATOM 548 O THR A 41 5.432 -4.498 7.522 1.00 0.87 O ATOM 549 CB THR A 41 2.847 -4.089 9.800 1.00 0.59 C ATOM 550 OG1 THR A 41 1.607 -4.774 9.852 1.00 2.00 O ATOM 551 CG2 THR A 41 2.636 -2.791 10.585 1.00 2.41 C ATOM 0 H THR A 41 2.613 -5.766 7.959 1.00 0.61 H new ATOM 0 HA THR A 41 2.822 -2.851 8.050 1.00 0.55 H new ATOM 0 HB THR A 41 3.658 -4.676 10.231 1.00 0.59 H new ATOM 0 HG1 THR A 41 1.366 -4.944 10.787 1.00 2.00 H new ATOM 0 HG21 THR A 41 2.354 -3.028 11.611 1.00 2.41 H new ATOM 0 HG22 THR A 41 3.560 -2.213 10.587 1.00 2.41 H new ATOM 0 HG23 THR A 41 1.843 -2.207 10.117 1.00 2.41 H new ATOM 559 N GLY A 42 5.354 -2.591 8.681 1.00 0.71 N ATOM 560 CA GLY A 42 6.790 -2.475 8.920 1.00 1.14 C ATOM 561 C GLY A 42 7.457 -1.588 7.876 1.00 1.33 C ATOM 562 O GLY A 42 8.460 -1.976 7.280 1.00 2.95 O ATOM 0 H GLY A 42 4.830 -1.763 8.965 1.00 0.71 H new ATOM 0 HA2 GLY A 42 6.963 -2.063 9.914 1.00 1.14 H new ATOM 0 HA3 GLY A 42 7.245 -3.466 8.902 1.00 1.14 H new ATOM 566 N GLU A 43 6.836 -0.444 7.607 1.00 0.83 N ATOM 567 CA GLU A 43 7.308 0.645 6.768 1.00 0.76 C ATOM 568 C GLU A 43 7.227 0.274 5.287 1.00 0.75 C ATOM 569 O GLU A 43 7.187 -0.910 4.951 1.00 1.53 O ATOM 570 CB GLU A 43 8.688 1.127 7.247 1.00 1.19 C ATOM 571 CG GLU A 43 8.873 2.644 7.101 1.00 1.53 C ATOM 572 CD GLU A 43 9.768 3.183 8.209 1.00 2.18 C ATOM 573 OE1 GLU A 43 9.247 3.282 9.341 1.00 2.87 O ATOM 574 OE2 GLU A 43 10.947 3.461 7.911 1.00 3.48 O ATOM 0 H GLU A 43 5.918 -0.242 8.003 1.00 0.83 H new ATOM 0 HA GLU A 43 6.648 1.507 6.870 1.00 0.76 H new ATOM 0 HB2 GLU A 43 8.822 0.848 8.292 1.00 1.19 H new ATOM 0 HB3 GLU A 43 9.464 0.615 6.678 1.00 1.19 H new ATOM 0 HG2 GLU A 43 9.311 2.871 6.129 1.00 1.53 H new ATOM 0 HG3 GLU A 43 7.903 3.139 7.136 1.00 1.53 H new ATOM 581 N GLY A 44 7.125 1.281 4.416 1.00 0.67 N ATOM 582 CA GLY A 44 6.817 1.124 3.004 1.00 0.66 C ATOM 583 C GLY A 44 7.131 2.425 2.277 1.00 0.55 C ATOM 584 O GLY A 44 7.195 3.473 2.917 1.00 0.56 O ATOM 0 H GLY A 44 7.260 2.255 4.688 1.00 0.67 H new ATOM 0 HA2 GLY A 44 7.401 0.307 2.581 1.00 0.66 H new ATOM 0 HA3 GLY A 44 5.766 0.866 2.875 1.00 0.66 H new ATOM 588 N THR A 45 7.342 2.361 0.959 1.00 0.62 N ATOM 589 CA THR A 45 7.758 3.524 0.175 1.00 0.66 C ATOM 590 C THR A 45 6.514 4.231 -0.392 1.00 0.54 C ATOM 591 O THR A 45 5.523 3.563 -0.676 1.00 0.44 O ATOM 592 CB THR A 45 8.782 3.071 -0.886 1.00 0.91 C ATOM 593 OG1 THR A 45 9.640 4.136 -1.231 1.00 1.38 O ATOM 594 CG2 THR A 45 8.163 2.502 -2.166 1.00 1.97 C ATOM 0 H THR A 45 7.230 1.508 0.411 1.00 0.62 H new ATOM 0 HA THR A 45 8.265 4.268 0.790 1.00 0.66 H new ATOM 0 HB THR A 45 9.334 2.258 -0.415 1.00 0.91 H new ATOM 0 HG1 THR A 45 10.285 3.832 -1.904 1.00 1.38 H new ATOM 0 HG21 THR A 45 8.956 2.210 -2.855 1.00 1.97 H new ATOM 0 HG22 THR A 45 7.556 1.631 -1.920 1.00 1.97 H new ATOM 0 HG23 THR A 45 7.536 3.260 -2.635 1.00 1.97 H new ATOM 602 N PRO A 46 6.489 5.560 -0.554 1.00 0.76 N ATOM 603 CA PRO A 46 5.340 6.220 -1.155 1.00 0.88 C ATOM 604 C PRO A 46 5.255 5.901 -2.653 1.00 0.93 C ATOM 605 O PRO A 46 6.263 5.592 -3.283 1.00 1.27 O ATOM 606 CB PRO A 46 5.539 7.710 -0.874 1.00 1.28 C ATOM 607 CG PRO A 46 7.059 7.854 -0.752 1.00 1.40 C ATOM 608 CD PRO A 46 7.512 6.514 -0.171 1.00 1.04 C ATOM 0 HA PRO A 46 4.393 5.877 -0.739 1.00 0.88 H new ATOM 0 HB2 PRO A 46 5.141 8.327 -1.680 1.00 1.28 H new ATOM 0 HB3 PRO A 46 5.033 8.016 0.041 1.00 1.28 H new ATOM 0 HG2 PRO A 46 7.521 8.046 -1.721 1.00 1.40 H new ATOM 0 HG3 PRO A 46 7.330 8.684 -0.100 1.00 1.40 H new ATOM 0 HD2 PRO A 46 8.486 6.224 -0.565 1.00 1.04 H new ATOM 0 HD3 PRO A 46 7.611 6.570 0.913 1.00 1.04 H new ATOM 616 N LYS A 47 4.045 5.972 -3.219 1.00 0.82 N ATOM 617 CA LYS A 47 3.789 5.773 -4.638 1.00 0.84 C ATOM 618 C LYS A 47 3.686 7.138 -5.340 1.00 0.76 C ATOM 619 O LYS A 47 2.686 7.830 -5.158 1.00 1.10 O ATOM 620 CB LYS A 47 2.509 4.940 -4.814 1.00 1.10 C ATOM 621 CG LYS A 47 2.316 4.557 -6.292 1.00 1.32 C ATOM 622 CD LYS A 47 1.033 5.147 -6.901 1.00 0.95 C ATOM 623 CE LYS A 47 1.281 5.615 -8.341 1.00 1.67 C ATOM 624 NZ LYS A 47 1.581 4.514 -9.278 1.00 2.61 N ATOM 0 H LYS A 47 3.200 6.175 -2.684 1.00 0.82 H new ATOM 0 HA LYS A 47 4.612 5.225 -5.097 1.00 0.84 H new ATOM 0 HB2 LYS A 47 2.567 4.039 -4.203 1.00 1.10 H new ATOM 0 HB3 LYS A 47 1.647 5.508 -4.463 1.00 1.10 H new ATOM 0 HG2 LYS A 47 3.176 4.901 -6.866 1.00 1.32 H new ATOM 0 HG3 LYS A 47 2.288 3.471 -6.380 1.00 1.32 H new ATOM 0 HD2 LYS A 47 0.241 4.398 -6.888 1.00 0.95 H new ATOM 0 HD3 LYS A 47 0.689 5.985 -6.295 1.00 0.95 H new ATOM 0 HE2 LYS A 47 0.402 6.153 -8.696 1.00 1.67 H new ATOM 0 HE3 LYS A 47 2.111 6.322 -8.346 1.00 1.67 H new ATOM 0 HZ1 LYS A 47 2.419 4.758 -9.843 1.00 2.61 H new ATOM 0 HZ2 LYS A 47 1.766 3.642 -8.742 1.00 2.61 H new ATOM 0 HZ3 LYS A 47 0.769 4.365 -9.910 1.00 2.61 H new ATOM 638 N PRO A 48 4.689 7.550 -6.134 1.00 0.75 N ATOM 639 CA PRO A 48 4.705 8.859 -6.765 1.00 0.83 C ATOM 640 C PRO A 48 3.829 8.851 -8.021 1.00 1.22 C ATOM 641 O PRO A 48 3.822 7.876 -8.770 1.00 1.73 O ATOM 642 CB PRO A 48 6.176 9.133 -7.086 1.00 1.17 C ATOM 643 CG PRO A 48 6.794 7.743 -7.265 1.00 1.48 C ATOM 644 CD PRO A 48 5.882 6.794 -6.478 1.00 1.09 C ATOM 0 HA PRO A 48 4.298 9.641 -6.124 1.00 0.83 H new ATOM 0 HB2 PRO A 48 6.280 9.733 -7.990 1.00 1.17 H new ATOM 0 HB3 PRO A 48 6.662 9.683 -6.280 1.00 1.17 H new ATOM 0 HG2 PRO A 48 6.838 7.464 -8.318 1.00 1.48 H new ATOM 0 HG3 PRO A 48 7.815 7.714 -6.885 1.00 1.48 H new ATOM 0 HD2 PRO A 48 5.627 5.919 -7.075 1.00 1.09 H new ATOM 0 HD3 PRO A 48 6.383 6.432 -5.580 1.00 1.09 H new ATOM 652 N GLN A 49 3.073 9.931 -8.244 1.00 1.41 N ATOM 653 CA GLN A 49 2.258 10.117 -9.441 1.00 1.94 C ATOM 654 C GLN A 49 3.117 10.744 -10.549 1.00 1.94 C ATOM 655 O GLN A 49 4.162 11.330 -10.265 1.00 2.09 O ATOM 656 CB GLN A 49 1.013 10.962 -9.100 1.00 2.62 C ATOM 657 CG GLN A 49 -0.308 10.218 -9.363 1.00 4.34 C ATOM 658 CD GLN A 49 -0.599 9.993 -10.848 1.00 5.83 C ATOM 659 OE1 GLN A 49 -0.077 10.689 -11.709 1.00 6.06 O ATOM 660 NE2 GLN A 49 -1.419 9.002 -11.179 1.00 7.51 N ATOM 0 H GLN A 49 3.012 10.709 -7.587 1.00 1.41 H new ATOM 0 HA GLN A 49 1.898 9.157 -9.811 1.00 1.94 H new ATOM 0 HB2 GLN A 49 1.056 11.256 -8.051 1.00 2.62 H new ATOM 0 HB3 GLN A 49 1.031 11.879 -9.689 1.00 2.62 H new ATOM 0 HG2 GLN A 49 -0.279 9.253 -8.857 1.00 4.34 H new ATOM 0 HG3 GLN A 49 -1.128 10.785 -8.922 1.00 4.34 H new ATOM 0 HE21 GLN A 49 -1.847 8.430 -10.451 1.00 7.51 H new ATOM 0 HE22 GLN A 49 -1.620 8.813 -12.161 1.00 7.51 H new ATOM 669 N SER A 50 2.659 10.611 -11.796 1.00 2.44 N ATOM 670 CA SER A 50 3.369 10.972 -13.017 1.00 3.00 C ATOM 671 C SER A 50 4.640 10.137 -13.216 1.00 4.10 C ATOM 672 O SER A 50 5.142 9.510 -12.287 1.00 4.95 O ATOM 673 CB SER A 50 3.656 12.478 -13.065 1.00 4.16 C ATOM 674 OG SER A 50 2.460 13.202 -12.838 1.00 4.56 O ATOM 0 H SER A 50 1.733 10.228 -11.987 1.00 2.44 H new ATOM 0 HA SER A 50 2.714 10.737 -13.856 1.00 3.00 H new ATOM 0 HB2 SER A 50 4.399 12.740 -12.312 1.00 4.16 H new ATOM 0 HB3 SER A 50 4.076 12.747 -14.034 1.00 4.16 H new ATOM 0 HG SER A 50 2.649 14.163 -12.868 1.00 4.56 H new ATOM 680 N HIS A 51 5.143 10.128 -14.449 1.00 5.02 N ATOM 681 CA HIS A 51 6.385 9.526 -14.894 1.00 6.76 C ATOM 682 C HIS A 51 6.549 9.971 -16.347 1.00 7.53 C ATOM 683 O HIS A 51 7.656 9.858 -16.865 1.00 8.78 O ATOM 684 CB HIS A 51 6.355 7.992 -14.772 1.00 7.64 C ATOM 685 CG HIS A 51 6.908 7.482 -13.464 1.00 8.57 C ATOM 686 ND1 HIS A 51 8.134 7.812 -12.933 1.00 9.84 N ATOM 687 CD2 HIS A 51 6.288 6.638 -12.581 1.00 8.97 C ATOM 688 CE1 HIS A 51 8.248 7.177 -11.753 1.00 10.82 C ATOM 689 NE2 HIS A 51 7.152 6.444 -11.498 1.00 10.41 N ATOM 0 H HIS A 51 4.648 10.579 -15.219 1.00 5.02 H new ATOM 0 HA HIS A 51 7.225 9.844 -14.277 1.00 6.76 H new ATOM 0 HB2 HIS A 51 5.327 7.647 -14.882 1.00 7.64 H new ATOM 0 HB3 HIS A 51 6.927 7.559 -15.593 1.00 7.64 H new ATOM 0 HD2 HIS A 51 5.308 6.201 -12.700 1.00 8.97 H new ATOM 0 HE1 HIS A 51 9.105 7.247 -11.099 1.00 10.82 H new ATOM 0 HE2 HIS A 51 6.983 5.862 -10.678 1.00 10.41 H new TER 697 HIS A 51