USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 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= -0.721! USER MOD Set 1.2: A 47 LYS NZ :NH3+ -145:sc= 0.345 (180deg=-0.0321) USER MOD Single : A 1 VAL N :NH3+ 155:sc= -0.122 (180deg=-0.749) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.282 USER MOD Single : A 7 THR OG1 : rot 1:sc= 0.919 USER MOD Single : A 9 SER OG : rot 180:sc= 0.201 USER MOD Single : A 11 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.059) USER MOD Single : A 12 ASN : amide:sc= -6.5! C(o=-6.5!,f=-15!) USER MOD Single : A 19 SER OG : rot 58:sc= 0.883 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 24 GLN : amide:sc= 0.0342 K(o=0.034,f=-0.57) USER MOD Single : A 26 ASN : amide:sc= -6.41! C(o=-6.4!,f=-15!) USER MOD Single : A 27 LYS NZ :NH3+ -122:sc= -2.45! (180deg=-4.04!) USER MOD Single : A 32 SER OG : rot 180:sc=-0.00948 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -2.61! C(o=-2.6!,f=-2.5!) 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 USER MOD Single : A 49 GLN : amide:sc= -0.335! C(o=-0.33!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -15.175 3.522 -5.400 1.00 0.00 N ATOM 2 CA VAL A 1 -15.073 3.811 -3.941 1.00 0.00 C ATOM 3 C VAL A 1 -13.629 4.194 -3.594 1.00 0.00 C ATOM 4 O VAL A 1 -12.703 3.809 -4.279 1.00 0.00 O ATOM 5 CB VAL A 1 -15.487 2.585 -3.123 1.00 0.00 C ATOM 6 CG1 VAL A 1 -14.740 1.350 -3.639 1.00 0.00 C ATOM 7 CG2 VAL A 1 -15.127 2.815 -1.654 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.977 2.882 -5.572 1.00 0.00 H new ATOM 0 H2 VAL A 1 -15.323 4.410 -5.920 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.296 3.072 -5.727 1.00 0.00 H new ATOM 0 HA VAL A 1 -15.741 4.637 -3.699 1.00 0.00 H new ATOM 0 HB VAL A 1 -16.561 2.428 -3.220 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -15.035 0.477 -3.057 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -14.988 1.187 -4.688 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.666 1.507 -3.540 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -15.420 1.945 -1.067 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.052 2.969 -1.563 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -15.652 3.695 -1.284 1.00 0.00 H new ATOM 19 N VAL A 2 -13.474 4.944 -2.531 1.00 0.00 N ATOM 20 CA VAL A 2 -12.103 5.378 -2.123 1.00 0.00 C ATOM 21 C VAL A 2 -11.618 4.561 -0.915 1.00 0.00 C ATOM 22 O VAL A 2 -12.382 3.837 -0.310 1.00 0.00 O ATOM 23 CB VAL A 2 -12.151 6.867 -1.750 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.729 7.443 -1.702 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.958 7.621 -2.810 1.00 0.00 C ATOM 0 H VAL A 2 -14.232 5.272 -1.932 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.411 5.217 -2.950 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.617 6.977 -0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.773 8.499 -1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.144 6.906 -0.956 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.259 7.334 -2.679 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.997 8.679 -2.553 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.482 7.501 -3.783 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.971 7.220 -2.850 1.00 0.00 H new ATOM 35 N TYR A 3 -10.351 4.702 -0.600 1.00 0.00 N ATOM 36 CA TYR A 3 -9.775 3.952 0.538 1.00 0.00 C ATOM 37 C TYR A 3 -9.354 4.907 1.657 1.00 0.00 C ATOM 38 O TYR A 3 -10.175 5.511 2.321 1.00 0.00 O ATOM 39 CB TYR A 3 -8.571 3.117 0.013 1.00 0.00 C ATOM 40 CG TYR A 3 -9.078 1.732 -0.406 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.323 0.758 0.545 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.323 1.442 -1.735 1.00 0.00 C ATOM 43 CE1 TYR A 3 -9.811 -0.477 0.173 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.812 0.207 -2.105 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.062 -0.762 -1.154 1.00 0.00 C ATOM 46 OH TYR A 3 -10.560 -1.995 -1.523 1.00 0.00 O ATOM 0 H TYR A 3 -9.696 5.310 -1.091 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.521 3.280 0.962 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.103 3.620 -0.833 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.810 3.022 0.788 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.131 0.966 1.587 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.130 2.189 -2.490 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.998 -1.228 0.926 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.001 -0.004 -3.147 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.678 -2.022 -2.495 1.00 0.00 H new ATOM 56 N THR A 4 -8.108 5.011 1.819 1.00 0.00 N ATOM 57 CA THR A 4 -7.536 5.885 2.880 1.00 0.00 C ATOM 58 C THR A 4 -6.012 5.743 2.867 1.00 0.00 C ATOM 59 O THR A 4 -5.474 4.987 2.085 1.00 0.00 O ATOM 60 CB THR A 4 -8.100 5.482 4.258 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.102 5.855 5.194 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.234 3.959 4.414 1.00 0.00 C ATOM 0 H THR A 4 -7.415 4.520 1.254 1.00 0.00 H new ATOM 0 HA THR A 4 -7.807 6.923 2.690 1.00 0.00 H new ATOM 0 HB THR A 4 -9.077 5.946 4.389 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.400 5.626 6.099 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.635 3.728 5.401 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.908 3.573 3.649 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.254 3.494 4.303 1.00 0.00 H new ATOM 70 N ASP A 5 -5.345 6.455 3.727 1.00 0.00 N ATOM 71 CA ASP A 5 -3.874 6.403 3.708 1.00 0.00 C ATOM 72 C ASP A 5 -3.330 5.216 4.461 1.00 0.00 C ATOM 73 O ASP A 5 -3.706 4.937 5.584 1.00 0.00 O ATOM 74 CB ASP A 5 -3.339 7.641 4.346 1.00 0.00 C ATOM 75 CG ASP A 5 -4.416 8.727 4.346 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.881 9.028 3.259 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.715 9.192 5.433 1.00 0.00 O ATOM 0 H ASP A 5 -5.757 7.064 4.434 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.564 6.317 2.667 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.023 7.428 5.367 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.458 7.989 3.806 1.00 0.00 H new ATOM 82 N CYS A 6 -2.456 4.547 3.808 1.00 0.00 N ATOM 83 CA CYS A 6 -1.755 3.412 4.445 1.00 0.00 C ATOM 84 C CYS A 6 -1.260 3.819 5.799 1.00 0.00 C ATOM 85 O CYS A 6 -1.139 4.991 6.105 1.00 0.00 O ATOM 86 CB CYS A 6 -0.532 3.046 3.613 1.00 0.00 C ATOM 87 SG CYS A 6 -0.688 3.032 1.818 1.00 0.00 S ATOM 0 H CYS A 6 -2.186 4.734 2.842 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.447 2.573 4.522 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.266 3.743 3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.203 2.055 3.925 1.00 0.00 H new ATOM 92 N THR A 7 -0.993 2.849 6.580 1.00 0.00 N ATOM 93 CA THR A 7 -0.404 3.123 7.903 1.00 0.00 C ATOM 94 C THR A 7 0.613 2.059 8.210 1.00 0.00 C ATOM 95 O THR A 7 1.118 1.953 9.309 1.00 0.00 O ATOM 96 CB THR A 7 -1.498 3.152 8.974 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.805 3.105 10.208 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.347 1.881 8.950 1.00 0.00 C ATOM 0 H THR A 7 -1.155 1.864 6.368 1.00 0.00 H new ATOM 0 HA THR A 7 0.084 4.098 7.896 1.00 0.00 H new ATOM 0 HB THR A 7 -2.136 4.022 8.820 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.160 3.086 10.041 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.112 1.940 9.724 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.824 1.781 7.975 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.711 1.015 9.133 1.00 0.00 H new ATOM 106 N GLU A 8 0.884 1.285 7.214 1.00 0.00 N ATOM 107 CA GLU A 8 1.903 0.207 7.390 1.00 0.00 C ATOM 108 C GLU A 8 2.315 -0.425 6.055 1.00 0.00 C ATOM 109 O GLU A 8 1.570 -0.422 5.095 1.00 0.00 O ATOM 110 CB GLU A 8 1.364 -0.872 8.318 1.00 0.00 C ATOM 111 CG GLU A 8 0.042 -1.365 7.786 1.00 0.00 C ATOM 112 CD GLU A 8 -0.287 -2.715 8.427 1.00 0.00 C ATOM 113 OE1 GLU A 8 -0.235 -2.763 9.645 1.00 0.00 O ATOM 114 OE2 GLU A 8 -0.568 -3.623 7.662 1.00 0.00 O ATOM 0 H GLU A 8 0.455 1.341 6.290 1.00 0.00 H new ATOM 0 HA GLU A 8 2.789 0.668 7.827 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.073 -1.697 8.387 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.239 -0.474 9.325 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.744 -0.643 8.007 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.088 -1.465 6.702 1.00 0.00 H new ATOM 121 N SER A 9 3.500 -0.950 6.042 1.00 0.00 N ATOM 122 CA SER A 9 4.006 -1.642 4.881 1.00 0.00 C ATOM 123 C SER A 9 3.137 -2.832 4.541 1.00 0.00 C ATOM 124 O SER A 9 2.432 -3.361 5.376 1.00 0.00 O ATOM 125 CB SER A 9 5.403 -2.133 5.276 1.00 0.00 C ATOM 126 OG SER A 9 5.668 -1.481 6.505 1.00 0.00 O ATOM 0 H SER A 9 4.148 -0.916 6.829 1.00 0.00 H new ATOM 0 HA SER A 9 4.020 -0.988 4.009 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.427 -3.217 5.387 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.144 -1.874 4.520 1.00 0.00 H new ATOM 0 HG SER A 9 6.553 -1.745 6.831 1.00 0.00 H new ATOM 132 N GLY A 10 3.211 -3.225 3.316 1.00 0.00 N ATOM 133 CA GLY A 10 2.430 -4.442 2.881 1.00 0.00 C ATOM 134 C GLY A 10 1.013 -4.123 2.323 1.00 0.00 C ATOM 135 O GLY A 10 0.465 -4.915 1.583 1.00 0.00 O ATOM 0 H GLY A 10 3.766 -2.776 2.588 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.999 -4.971 2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.330 -5.119 3.730 1.00 0.00 H new ATOM 139 N GLN A 11 0.447 -2.995 2.672 1.00 0.00 N ATOM 140 CA GLN A 11 -0.971 -2.709 2.183 1.00 0.00 C ATOM 141 C GLN A 11 -0.957 -2.233 0.698 1.00 0.00 C ATOM 142 O GLN A 11 0.065 -1.808 0.213 1.00 0.00 O ATOM 143 CB GLN A 11 -1.590 -1.621 3.082 1.00 0.00 C ATOM 144 CG GLN A 11 -2.479 -2.287 4.156 1.00 0.00 C ATOM 145 CD GLN A 11 -2.528 -1.419 5.417 1.00 0.00 C ATOM 146 OE1 GLN A 11 -2.843 -1.890 6.492 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.228 -0.158 5.338 1.00 0.00 N ATOM 0 H GLN A 11 0.872 -2.272 3.253 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.565 -3.622 2.237 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.803 -1.036 3.558 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.182 -0.931 2.481 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.487 -2.431 3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.088 -3.274 4.401 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.962 0.248 4.441 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.258 0.427 6.173 1.00 0.00 H new ATOM 156 N ASN A 12 -2.099 -2.309 -0.010 1.00 0.00 N ATOM 157 CA ASN A 12 -2.054 -1.892 -1.470 1.00 0.00 C ATOM 158 C ASN A 12 -3.382 -1.330 -2.047 1.00 0.00 C ATOM 159 O ASN A 12 -3.556 -1.361 -3.244 1.00 0.00 O ATOM 160 CB ASN A 12 -1.669 -3.092 -2.318 1.00 0.00 C ATOM 161 CG ASN A 12 -0.572 -3.875 -1.630 1.00 0.00 C ATOM 162 OD1 ASN A 12 0.566 -3.469 -1.596 1.00 0.00 O ATOM 163 ND2 ASN A 12 -0.872 -5.003 -1.081 1.00 0.00 N ATOM 0 H ASN A 12 -3.003 -2.623 0.343 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.326 -1.082 -1.506 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.538 -3.730 -2.478 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.331 -2.761 -3.300 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.149 -5.553 -0.618 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.833 -5.345 -1.110 1.00 0.00 H new ATOM 170 N LEU A 13 -4.284 -0.855 -1.222 1.00 0.00 N ATOM 171 CA LEU A 13 -5.492 -0.175 -1.776 1.00 0.00 C ATOM 172 C LEU A 13 -5.517 1.188 -1.163 1.00 0.00 C ATOM 173 O LEU A 13 -6.456 1.950 -1.291 1.00 0.00 O ATOM 174 CB LEU A 13 -6.805 -0.889 -1.471 1.00 0.00 C ATOM 175 CG LEU A 13 -6.529 -2.217 -0.844 1.00 0.00 C ATOM 176 CD1 LEU A 13 -6.157 -1.971 0.612 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.782 -3.116 -0.955 1.00 0.00 C ATOM 0 H LEU A 13 -4.236 -0.908 -0.204 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.416 -0.162 -2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.413 -0.280 -0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.378 -1.023 -2.389 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.710 -2.728 -1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.949 -2.923 1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.271 -1.338 0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.984 -1.476 1.120 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.577 -4.084 -0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.618 -2.641 -0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.036 -3.258 -2.005 1.00 0.00 H new ATOM 189 N CYS A 14 -4.448 1.444 -0.501 1.00 0.00 N ATOM 190 CA CYS A 14 -4.277 2.712 0.196 1.00 0.00 C ATOM 191 C CYS A 14 -3.373 3.595 -0.603 1.00 0.00 C ATOM 192 O CYS A 14 -2.844 3.196 -1.608 1.00 0.00 O ATOM 193 CB CYS A 14 -3.601 2.450 1.529 1.00 0.00 C ATOM 194 SG CYS A 14 -2.028 1.577 1.481 1.00 0.00 S ATOM 0 H CYS A 14 -3.661 0.802 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.250 3.184 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.443 3.408 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.288 1.878 2.152 1.00 0.00 H new ATOM 199 N LEU A 15 -3.147 4.740 -0.092 1.00 0.00 N ATOM 200 CA LEU A 15 -2.321 5.707 -0.815 1.00 0.00 C ATOM 201 C LEU A 15 -0.898 5.353 -0.612 1.00 0.00 C ATOM 202 O LEU A 15 -0.160 5.977 0.126 1.00 0.00 O ATOM 203 CB LEU A 15 -2.633 7.083 -0.303 1.00 0.00 C ATOM 204 CG LEU A 15 -4.145 7.175 -0.123 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.523 8.609 0.135 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.852 6.689 -1.387 1.00 0.00 C ATOM 0 H LEU A 15 -3.502 5.058 0.810 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.529 5.689 -1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.123 7.265 0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.284 7.841 -1.004 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.446 6.551 0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.603 8.683 0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.024 8.960 1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.216 9.224 -0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.931 6.758 -1.250 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.553 7.309 -2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.577 5.653 -1.582 1.00 0.00 H new ATOM 218 N CYS A 16 -0.558 4.345 -1.291 1.00 0.00 N ATOM 219 CA CYS A 16 0.822 3.806 -1.168 1.00 0.00 C ATOM 220 C CYS A 16 1.806 4.739 -1.836 1.00 0.00 C ATOM 221 O CYS A 16 2.449 5.531 -1.179 1.00 0.00 O ATOM 222 CB CYS A 16 0.887 2.441 -1.834 1.00 0.00 C ATOM 223 SG CYS A 16 2.450 1.555 -1.730 1.00 0.00 S ATOM 0 H CYS A 16 -1.165 3.846 -1.941 1.00 0.00 H new ATOM 0 HA CYS A 16 1.079 3.716 -0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.112 1.813 -1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.638 2.566 -2.888 1.00 0.00 H new ATOM 228 N GLU A 17 1.909 4.643 -3.126 1.00 0.00 N ATOM 229 CA GLU A 17 2.840 5.562 -3.819 1.00 0.00 C ATOM 230 C GLU A 17 2.180 6.932 -3.948 1.00 0.00 C ATOM 231 O GLU A 17 1.263 7.121 -4.727 1.00 0.00 O ATOM 232 CB GLU A 17 3.164 5.005 -5.210 1.00 0.00 C ATOM 233 CG GLU A 17 3.956 3.700 -5.060 1.00 0.00 C ATOM 234 CD GLU A 17 5.440 4.016 -4.856 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.716 5.164 -4.548 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.216 3.087 -5.022 1.00 0.00 O ATOM 0 H GLU A 17 1.402 3.985 -3.718 1.00 0.00 H new ATOM 0 HA GLU A 17 3.765 5.656 -3.249 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.244 4.824 -5.766 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.743 5.732 -5.780 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.576 3.129 -4.213 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.825 3.080 -5.947 1.00 0.00 H new ATOM 243 N GLY A 18 2.648 7.859 -3.167 1.00 0.00 N ATOM 244 CA GLY A 18 2.044 9.211 -3.208 1.00 0.00 C ATOM 245 C GLY A 18 0.576 9.143 -2.783 1.00 0.00 C ATOM 246 O GLY A 18 0.184 8.280 -2.023 1.00 0.00 O ATOM 0 H GLY A 18 3.417 7.740 -2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.591 9.883 -2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.121 9.622 -4.215 1.00 0.00 H new ATOM 250 N SER A 19 -0.200 10.052 -3.286 1.00 0.00 N ATOM 251 CA SER A 19 -1.632 10.079 -2.928 1.00 0.00 C ATOM 252 C SER A 19 -2.396 9.076 -3.751 1.00 0.00 C ATOM 253 O SER A 19 -3.606 8.978 -3.690 1.00 0.00 O ATOM 254 CB SER A 19 -2.139 11.456 -3.228 1.00 0.00 C ATOM 255 OG SER A 19 -3.217 11.257 -4.129 1.00 0.00 O ATOM 0 H SER A 19 0.100 10.781 -3.933 1.00 0.00 H new ATOM 0 HA SER A 19 -1.764 9.829 -1.875 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.470 11.962 -2.321 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.361 12.076 -3.673 1.00 0.00 H new ATOM 0 HG SER A 19 -3.890 10.680 -3.711 1.00 0.00 H new ATOM 261 N ASN A 20 -1.660 8.355 -4.485 1.00 0.00 N ATOM 262 CA ASN A 20 -2.276 7.354 -5.415 1.00 0.00 C ATOM 263 C ASN A 20 -2.472 5.975 -4.755 1.00 0.00 C ATOM 264 O ASN A 20 -1.642 5.506 -3.972 1.00 0.00 O ATOM 265 CB ASN A 20 -1.369 7.199 -6.631 1.00 0.00 C ATOM 266 CG ASN A 20 -1.907 8.070 -7.771 1.00 0.00 C ATOM 267 OD1 ASN A 20 -3.011 7.880 -8.241 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.163 9.034 -8.244 1.00 0.00 N ATOM 0 H ASN A 20 -0.641 8.394 -4.503 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.262 7.723 -5.697 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.350 7.495 -6.380 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.331 6.155 -6.941 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.510 9.621 -9.003 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.235 9.200 -7.855 1.00 0.00 H new ATOM 275 N VAL A 21 -3.578 5.343 -5.091 1.00 0.00 N ATOM 276 CA VAL A 21 -3.838 4.003 -4.534 1.00 0.00 C ATOM 277 C VAL A 21 -3.102 2.930 -5.339 1.00 0.00 C ATOM 278 O VAL A 21 -2.861 3.091 -6.519 1.00 0.00 O ATOM 279 CB VAL A 21 -5.333 3.682 -4.578 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.528 2.206 -4.295 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.075 4.439 -3.507 1.00 0.00 C ATOM 0 H VAL A 21 -4.294 5.705 -5.720 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.484 4.005 -3.503 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.711 3.960 -5.562 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.591 1.967 -4.324 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.003 1.619 -5.049 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.130 1.969 -3.308 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.136 4.195 -3.558 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.685 4.161 -2.528 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.941 5.510 -3.660 1.00 0.00 H new ATOM 291 N CYS A 22 -2.763 1.861 -4.674 1.00 0.00 N ATOM 292 CA CYS A 22 -2.106 0.704 -5.399 1.00 0.00 C ATOM 293 C CYS A 22 -3.105 -0.435 -5.618 1.00 0.00 C ATOM 294 O CYS A 22 -4.252 -0.174 -5.893 1.00 0.00 O ATOM 295 CB CYS A 22 -0.846 0.273 -4.681 1.00 0.00 C ATOM 296 SG CYS A 22 0.627 0.126 -5.731 1.00 0.00 S ATOM 0 H CYS A 22 -2.904 1.726 -3.673 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.795 1.029 -6.392 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.636 0.989 -3.886 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.030 -0.689 -4.203 1.00 0.00 H new ATOM 301 N GLY A 23 -2.694 -1.663 -5.529 1.00 0.00 N ATOM 302 CA GLY A 23 -3.681 -2.715 -5.818 1.00 0.00 C ATOM 303 C GLY A 23 -3.292 -4.047 -5.230 1.00 0.00 C ATOM 304 O GLY A 23 -2.270 -4.602 -5.539 1.00 0.00 O ATOM 0 H GLY A 23 -1.755 -1.971 -5.279 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.652 -2.416 -5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.794 -2.817 -6.897 1.00 0.00 H new ATOM 308 N GLN A 24 -4.133 -4.498 -4.376 1.00 0.00 N ATOM 309 CA GLN A 24 -3.970 -5.856 -3.778 1.00 0.00 C ATOM 310 C GLN A 24 -3.392 -6.815 -4.805 1.00 0.00 C ATOM 311 O GLN A 24 -3.445 -6.566 -5.994 1.00 0.00 O ATOM 312 CB GLN A 24 -5.339 -6.357 -3.327 1.00 0.00 C ATOM 313 CG GLN A 24 -5.179 -7.733 -2.691 1.00 0.00 C ATOM 314 CD GLN A 24 -6.439 -8.073 -1.892 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.517 -7.597 -2.181 1.00 0.00 O ATOM 316 NE2 GLN A 24 -6.344 -8.894 -0.882 1.00 0.00 N ATOM 0 H GLN A 24 -4.951 -3.984 -4.049 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.289 -5.802 -2.929 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.778 -5.661 -2.612 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.019 -6.412 -4.177 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.010 -8.485 -3.462 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.307 -7.745 -2.038 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.440 -9.297 -0.635 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.174 -9.133 -0.339 1.00 0.00 H new ATOM 325 N GLY A 25 -2.872 -7.899 -4.334 1.00 0.00 N ATOM 326 CA GLY A 25 -2.147 -8.799 -5.249 1.00 0.00 C ATOM 327 C GLY A 25 -0.712 -8.306 -5.271 1.00 0.00 C ATOM 328 O GLY A 25 0.215 -9.040 -5.555 1.00 0.00 O ATOM 0 H GLY A 25 -2.917 -8.200 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.200 -9.831 -4.904 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.583 -8.774 -6.248 1.00 0.00 H new ATOM 332 N ASN A 26 -0.576 -7.039 -4.956 1.00 0.00 N ATOM 333 CA ASN A 26 0.768 -6.439 -4.842 1.00 0.00 C ATOM 334 C ASN A 26 1.163 -6.457 -3.383 1.00 0.00 C ATOM 335 O ASN A 26 0.543 -7.105 -2.572 1.00 0.00 O ATOM 336 CB ASN A 26 0.731 -4.970 -5.335 1.00 0.00 C ATOM 337 CG ASN A 26 2.017 -4.588 -6.039 1.00 0.00 C ATOM 338 OD1 ASN A 26 2.693 -5.404 -6.614 1.00 0.00 O ATOM 339 ND2 ASN A 26 2.370 -3.331 -6.038 1.00 0.00 N ATOM 0 H ASN A 26 -1.350 -6.401 -4.774 1.00 0.00 H new ATOM 0 HA ASN A 26 1.481 -7.000 -5.446 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.111 -4.834 -6.014 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.568 -4.305 -4.487 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.218 -3.039 -6.524 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.798 -2.641 -5.551 1.00 0.00 H new ATOM 346 N LYS A 27 2.171 -5.756 -3.080 1.00 0.00 N ATOM 347 CA LYS A 27 2.594 -5.674 -1.660 1.00 0.00 C ATOM 348 C LYS A 27 3.471 -4.480 -1.493 1.00 0.00 C ATOM 349 O LYS A 27 4.626 -4.496 -1.873 1.00 0.00 O ATOM 350 CB LYS A 27 3.389 -6.934 -1.248 1.00 0.00 C ATOM 351 CG LYS A 27 2.840 -7.518 0.074 1.00 0.00 C ATOM 352 CD LYS A 27 3.969 -8.266 0.804 1.00 0.00 C ATOM 353 CE LYS A 27 4.929 -7.256 1.459 1.00 0.00 C ATOM 354 NZ LYS A 27 4.834 -7.329 2.946 1.00 0.00 N ATOM 0 H LYS A 27 2.739 -5.225 -3.740 1.00 0.00 H new ATOM 0 HA LYS A 27 1.706 -5.599 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.326 -7.684 -2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.443 -6.683 -1.130 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.450 -6.719 0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.011 -8.196 -0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.548 -8.926 1.563 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.514 -8.896 0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.952 -7.462 1.144 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.689 -6.247 1.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.571 -6.396 3.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.111 -8.027 3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.754 -7.615 3.339 1.00 0.00 H new ATOM 368 N CYS A 28 2.938 -3.453 -0.951 1.00 0.00 N ATOM 369 CA CYS A 28 3.764 -2.307 -0.766 1.00 0.00 C ATOM 370 C CYS A 28 4.604 -2.519 0.387 1.00 0.00 C ATOM 371 O CYS A 28 4.342 -3.345 1.204 1.00 0.00 O ATOM 372 CB CYS A 28 2.940 -1.094 -0.467 1.00 0.00 C ATOM 373 SG CYS A 28 1.920 -0.393 -1.766 1.00 0.00 S ATOM 0 H CYS A 28 1.971 -3.372 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 28 4.340 -2.159 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.285 -1.339 0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.618 -0.313 -0.123 1.00 0.00 H new ATOM 378 N ILE A 29 5.614 -1.807 0.402 1.00 0.00 N ATOM 379 CA ILE A 29 6.488 -1.841 1.600 1.00 0.00 C ATOM 380 C ILE A 29 7.049 -0.443 1.914 1.00 0.00 C ATOM 381 O ILE A 29 7.819 0.098 1.146 1.00 0.00 O ATOM 382 CB ILE A 29 7.632 -2.812 1.369 1.00 0.00 C ATOM 383 CG1 ILE A 29 7.119 -4.276 1.346 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.663 -2.658 2.481 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.518 -4.689 2.716 1.00 0.00 C ATOM 0 H ILE A 29 5.911 -1.183 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 29 5.892 -2.170 2.451 1.00 0.00 H new ATOM 0 HB ILE A 29 8.086 -2.586 0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.364 -4.386 0.568 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.940 -4.946 1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.484 -3.355 2.315 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.048 -1.638 2.482 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.196 -2.870 3.443 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.169 -5.720 2.664 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.282 -4.603 3.489 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.681 -4.034 2.958 1.00 0.00 H new ATOM 397 N LEU A 30 6.656 0.127 3.049 1.00 0.00 N ATOM 398 CA LEU A 30 7.228 1.476 3.402 1.00 0.00 C ATOM 399 C LEU A 30 8.740 1.352 3.555 1.00 0.00 C ATOM 400 O LEU A 30 9.227 0.563 4.340 1.00 0.00 O ATOM 401 CB LEU A 30 6.602 1.983 4.698 1.00 0.00 C ATOM 402 CG LEU A 30 5.074 2.017 4.531 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.416 1.934 5.909 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.636 3.306 3.837 1.00 0.00 C ATOM 0 H LEU A 30 5.993 -0.268 3.716 1.00 0.00 H new ATOM 0 HA LEU A 30 7.004 2.190 2.609 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.876 1.333 5.529 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.978 2.978 4.934 1.00 0.00 H new ATOM 0 HG LEU A 30 4.768 1.170 3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.332 1.958 5.797 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.710 1.005 6.397 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.736 2.780 6.517 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.551 3.310 3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.944 4.164 4.435 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.099 3.365 2.852 1.00 0.00 H new ATOM 416 N GLY A 31 9.448 2.142 2.799 1.00 0.00 N ATOM 417 CA GLY A 31 10.946 2.019 2.805 1.00 0.00 C ATOM 418 C GLY A 31 11.630 3.111 3.634 1.00 0.00 C ATOM 419 O GLY A 31 11.899 2.918 4.802 1.00 0.00 O ATOM 0 H GLY A 31 9.068 2.861 2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.224 1.042 3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 31 11.313 2.064 1.780 1.00 0.00 H new ATOM 423 N SER A 32 11.900 4.248 3.023 1.00 0.00 N ATOM 424 CA SER A 32 12.648 5.283 3.756 1.00 0.00 C ATOM 425 C SER A 32 13.124 6.395 2.825 1.00 0.00 C ATOM 426 O SER A 32 13.900 6.177 1.913 1.00 0.00 O ATOM 427 CB SER A 32 13.863 4.621 4.391 1.00 0.00 C ATOM 428 OG SER A 32 14.885 5.608 4.313 1.00 0.00 O ATOM 0 H SER A 32 11.634 4.485 2.067 1.00 0.00 H new ATOM 0 HA SER A 32 11.994 5.728 4.506 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.665 4.335 5.424 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.145 3.714 3.857 1.00 0.00 H new ATOM 0 HG SER A 32 15.710 5.256 4.707 1.00 0.00 H new ATOM 434 N ASP A 33 12.608 7.550 3.062 1.00 0.00 N ATOM 435 CA ASP A 33 13.066 8.745 2.296 1.00 0.00 C ATOM 436 C ASP A 33 12.976 8.501 0.801 1.00 0.00 C ATOM 437 O ASP A 33 13.935 8.109 0.167 1.00 0.00 O ATOM 438 CB ASP A 33 14.515 9.039 2.665 1.00 0.00 C ATOM 439 CG ASP A 33 14.944 10.366 2.032 1.00 0.00 C ATOM 440 OD1 ASP A 33 14.064 11.023 1.502 1.00 0.00 O ATOM 441 OD2 ASP A 33 16.129 10.648 2.116 1.00 0.00 O ATOM 0 H ASP A 33 11.883 7.732 3.756 1.00 0.00 H new ATOM 0 HA ASP A 33 12.424 9.589 2.548 1.00 0.00 H new ATOM 0 HB2 ASP A 33 14.623 9.089 3.749 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.161 8.233 2.318 1.00 0.00 H new ATOM 446 N GLY A 34 11.822 8.741 0.270 1.00 0.00 N ATOM 447 CA GLY A 34 11.631 8.548 -1.190 1.00 0.00 C ATOM 448 C GLY A 34 11.388 7.075 -1.497 1.00 0.00 C ATOM 449 O GLY A 34 10.551 6.738 -2.311 1.00 0.00 O ATOM 0 H GLY A 34 10.999 9.063 0.780 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.786 9.144 -1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 34 12.511 8.899 -1.729 1.00 0.00 H new ATOM 453 N GLU A 35 12.122 6.227 -0.835 1.00 0.00 N ATOM 454 CA GLU A 35 11.960 4.794 -1.065 1.00 0.00 C ATOM 455 C GLU A 35 10.842 4.244 -0.229 1.00 0.00 C ATOM 456 O GLU A 35 10.633 3.057 -0.158 1.00 0.00 O ATOM 457 CB GLU A 35 13.218 4.125 -0.633 1.00 0.00 C ATOM 458 CG GLU A 35 13.886 3.491 -1.838 1.00 0.00 C ATOM 459 CD GLU A 35 15.231 2.896 -1.418 1.00 0.00 C ATOM 460 OE1 GLU A 35 15.531 3.013 -0.242 1.00 0.00 O ATOM 461 OE2 GLU A 35 15.884 2.358 -2.298 1.00 0.00 O ATOM 0 H GLU A 35 12.827 6.481 -0.143 1.00 0.00 H new ATOM 0 HA GLU A 35 11.739 4.621 -2.118 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.888 4.849 -0.170 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.001 3.366 0.118 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.246 2.713 -2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.034 4.236 -2.620 1.00 0.00 H new ATOM 468 N LYS A 36 10.158 5.130 0.349 1.00 0.00 N ATOM 469 CA LYS A 36 9.075 4.791 1.282 1.00 0.00 C ATOM 470 C LYS A 36 8.134 3.740 0.715 1.00 0.00 C ATOM 471 O LYS A 36 8.491 2.612 0.458 1.00 0.00 O ATOM 472 CB LYS A 36 8.285 6.075 1.578 1.00 0.00 C ATOM 473 CG LYS A 36 9.216 7.122 2.205 1.00 0.00 C ATOM 474 CD LYS A 36 8.388 8.040 3.117 1.00 0.00 C ATOM 475 CE LYS A 36 9.238 9.239 3.556 1.00 0.00 C ATOM 476 NZ LYS A 36 8.641 10.511 3.054 1.00 0.00 N ATOM 0 H LYS A 36 10.299 6.132 0.217 1.00 0.00 H new ATOM 0 HA LYS A 36 9.515 4.374 2.188 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.849 6.466 0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.459 5.857 2.255 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.003 6.632 2.778 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.705 7.706 1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.499 8.386 2.590 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.045 7.486 3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.306 9.266 4.644 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.254 9.132 3.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.227 11.314 3.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.599 10.488 2.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.680 10.619 3.437 1.00 0.00 H new ATOM 490 N ASN A 37 6.966 4.151 0.582 1.00 0.00 N ATOM 491 CA ASN A 37 5.886 3.241 0.080 1.00 0.00 C ATOM 492 C ASN A 37 6.195 2.685 -1.287 1.00 0.00 C ATOM 493 O ASN A 37 5.846 3.269 -2.293 1.00 0.00 O ATOM 494 CB ASN A 37 4.576 3.999 -0.007 1.00 0.00 C ATOM 495 CG ASN A 37 4.861 5.477 -0.129 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.505 5.931 -1.052 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.400 6.257 0.779 1.00 0.00 N ATOM 0 H ASN A 37 6.661 5.101 0.795 1.00 0.00 H new ATOM 0 HA ASN A 37 5.817 2.413 0.785 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.001 3.656 -0.867 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.971 3.806 0.879 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.574 7.261 0.726 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.859 5.874 1.554 1.00 0.00 H new ATOM 504 N GLN A 38 6.847 1.572 -1.310 1.00 0.00 N ATOM 505 CA GLN A 38 7.047 0.911 -2.602 1.00 0.00 C ATOM 506 C GLN A 38 5.766 0.156 -2.911 1.00 0.00 C ATOM 507 O GLN A 38 4.893 0.077 -2.071 1.00 0.00 O ATOM 508 CB GLN A 38 8.226 -0.063 -2.512 1.00 0.00 C ATOM 509 CG GLN A 38 8.640 -0.497 -3.927 1.00 0.00 C ATOM 510 CD GLN A 38 9.988 -1.214 -3.858 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.944 -0.825 -4.498 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.106 -2.262 -3.092 1.00 0.00 N ATOM 0 H GLN A 38 7.245 1.098 -0.499 1.00 0.00 H new ATOM 0 HA GLN A 38 7.271 1.635 -3.385 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.066 0.412 -2.005 1.00 0.00 H new ATOM 0 HB3 GLN A 38 7.947 -0.934 -1.919 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.885 -1.157 -4.353 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.710 0.372 -4.581 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.306 -2.592 -2.553 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.999 -2.752 -3.032 1.00 0.00 H new ATOM 521 N CYS A 39 5.664 -0.372 -4.084 1.00 0.00 N ATOM 522 CA CYS A 39 4.434 -1.112 -4.441 1.00 0.00 C ATOM 523 C CYS A 39 4.836 -2.377 -5.186 1.00 0.00 C ATOM 524 O CYS A 39 4.715 -2.450 -6.395 1.00 0.00 O ATOM 525 CB CYS A 39 3.579 -0.213 -5.340 1.00 0.00 C ATOM 526 SG CYS A 39 2.188 0.657 -4.582 1.00 0.00 S ATOM 0 H CYS A 39 6.376 -0.325 -4.813 1.00 0.00 H new ATOM 0 HA CYS A 39 3.863 -1.384 -3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.235 0.532 -5.790 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.188 -0.826 -6.152 1.00 0.00 H new ATOM 531 N VAL A 40 5.326 -3.353 -4.453 1.00 0.00 N ATOM 532 CA VAL A 40 5.854 -4.574 -5.162 1.00 0.00 C ATOM 533 C VAL A 40 5.011 -5.859 -4.963 1.00 0.00 C ATOM 534 O VAL A 40 4.609 -6.205 -3.874 1.00 0.00 O ATOM 535 CB VAL A 40 7.297 -4.786 -4.707 1.00 0.00 C ATOM 536 CG1 VAL A 40 7.526 -6.206 -4.159 1.00 0.00 C ATOM 537 CG2 VAL A 40 8.216 -4.566 -5.908 1.00 0.00 C ATOM 0 H VAL A 40 5.384 -3.364 -3.435 1.00 0.00 H new ATOM 0 HA VAL A 40 5.794 -4.385 -6.234 1.00 0.00 H new ATOM 0 HB VAL A 40 7.511 -4.080 -3.904 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.565 -6.313 -3.847 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.871 -6.376 -3.304 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.304 -6.936 -4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.253 -4.713 -5.605 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.964 -5.278 -6.694 1.00 0.00 H new ATOM 0 HG23 VAL A 40 8.088 -3.551 -6.283 1.00 0.00 H new ATOM 547 N THR A 41 4.750 -6.464 -6.098 1.00 0.00 N ATOM 548 CA THR A 41 4.076 -7.829 -6.220 1.00 0.00 C ATOM 549 C THR A 41 3.897 -8.595 -4.893 1.00 0.00 C ATOM 550 O THR A 41 4.669 -8.458 -3.970 1.00 0.00 O ATOM 551 CB THR A 41 4.932 -8.683 -7.166 1.00 0.00 C ATOM 552 OG1 THR A 41 4.001 -9.514 -7.838 1.00 0.00 O ATOM 553 CG2 THR A 41 5.853 -9.653 -6.409 1.00 0.00 C ATOM 0 H THR A 41 4.985 -6.054 -7.002 1.00 0.00 H new ATOM 0 HA THR A 41 3.067 -7.647 -6.590 1.00 0.00 H new ATOM 0 HB THR A 41 5.540 -8.030 -7.793 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.476 -10.095 -8.468 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.437 -10.233 -7.124 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.526 -9.087 -5.765 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.250 -10.327 -5.801 1.00 0.00 H new ATOM 561 N GLY A 42 2.886 -9.444 -4.871 1.00 0.00 N ATOM 562 CA GLY A 42 2.605 -10.251 -3.644 1.00 0.00 C ATOM 563 C GLY A 42 1.280 -10.510 -2.919 1.00 0.00 C ATOM 564 O GLY A 42 0.271 -10.775 -3.541 1.00 0.00 O ATOM 0 H GLY A 42 2.249 -9.608 -5.651 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.990 -11.244 -3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.257 -9.826 -2.881 1.00 0.00 H new ATOM 568 N GLU A 43 1.313 -10.426 -1.615 1.00 0.00 N ATOM 569 CA GLU A 43 0.060 -10.584 -0.841 1.00 0.00 C ATOM 570 C GLU A 43 -0.736 -9.306 -0.959 1.00 0.00 C ATOM 571 O GLU A 43 -0.946 -8.805 -2.043 1.00 0.00 O ATOM 572 CB GLU A 43 0.403 -10.848 0.629 1.00 0.00 C ATOM 573 CG GLU A 43 -0.861 -11.304 1.366 1.00 0.00 C ATOM 574 CD GLU A 43 -0.791 -12.809 1.631 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.293 -13.492 0.753 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.243 -13.190 2.699 1.00 0.00 O ATOM 0 H GLU A 43 2.152 -10.256 -1.060 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.522 -11.421 -1.226 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.177 -11.612 0.703 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.802 -9.944 1.090 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.959 -10.764 2.308 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.744 -11.071 0.771 1.00 0.00 H new ATOM 583 N GLY A 44 -1.176 -8.820 0.141 1.00 0.00 N ATOM 584 CA GLY A 44 -1.899 -7.520 0.129 1.00 0.00 C ATOM 585 C GLY A 44 -3.080 -7.534 1.076 1.00 0.00 C ATOM 586 O GLY A 44 -4.087 -8.164 0.820 1.00 0.00 O ATOM 0 H GLY A 44 -1.074 -9.256 1.057 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.215 -6.719 0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.244 -7.304 -0.882 1.00 0.00 H new ATOM 590 N THR A 45 -2.931 -6.833 2.157 1.00 0.00 N ATOM 591 CA THR A 45 -4.034 -6.756 3.123 1.00 0.00 C ATOM 592 C THR A 45 -4.983 -5.599 2.716 1.00 0.00 C ATOM 593 O THR A 45 -4.521 -4.524 2.385 1.00 0.00 O ATOM 594 CB THR A 45 -3.449 -6.464 4.491 1.00 0.00 C ATOM 595 OG1 THR A 45 -3.688 -7.640 5.250 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.217 -5.369 5.251 1.00 0.00 C ATOM 0 H THR A 45 -2.091 -6.312 2.408 1.00 0.00 H new ATOM 0 HA THR A 45 -4.590 -7.694 3.142 1.00 0.00 H new ATOM 0 HB THR A 45 -2.410 -6.159 4.366 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.331 -7.523 6.155 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.751 -5.205 6.222 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.194 -4.443 4.677 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.251 -5.682 5.393 1.00 0.00 H new ATOM 604 N PRO A 46 -6.282 -5.825 2.742 1.00 0.00 N ATOM 605 CA PRO A 46 -7.229 -4.739 2.499 1.00 0.00 C ATOM 606 C PRO A 46 -7.184 -3.723 3.660 1.00 0.00 C ATOM 607 O PRO A 46 -7.762 -3.962 4.698 1.00 0.00 O ATOM 608 CB PRO A 46 -8.611 -5.419 2.451 1.00 0.00 C ATOM 609 CG PRO A 46 -8.395 -6.928 2.777 1.00 0.00 C ATOM 610 CD PRO A 46 -6.887 -7.143 2.963 1.00 0.00 C ATOM 0 HA PRO A 46 -7.002 -4.195 1.582 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.289 -4.963 3.172 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.065 -5.299 1.467 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.937 -7.208 3.680 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.776 -7.554 1.970 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.663 -7.517 3.962 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.503 -7.877 2.254 1.00 0.00 H new ATOM 618 N LYS A 47 -6.494 -2.613 3.454 1.00 0.00 N ATOM 619 CA LYS A 47 -6.384 -1.587 4.531 1.00 0.00 C ATOM 620 C LYS A 47 -7.742 -1.462 5.290 1.00 0.00 C ATOM 621 O LYS A 47 -8.684 -0.900 4.763 1.00 0.00 O ATOM 622 CB LYS A 47 -6.000 -0.238 3.865 1.00 0.00 C ATOM 623 CG LYS A 47 -6.290 0.961 4.795 1.00 0.00 C ATOM 624 CD LYS A 47 -5.393 0.912 6.059 1.00 0.00 C ATOM 625 CE LYS A 47 -5.965 1.834 7.153 1.00 0.00 C ATOM 626 NZ LYS A 47 -5.617 3.255 6.882 1.00 0.00 N ATOM 0 H LYS A 47 -6.008 -2.384 2.587 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.623 -1.872 5.257 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.942 -0.249 3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.556 -0.120 2.935 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -6.117 1.893 4.257 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.340 0.953 5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.331 -0.111 6.431 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.379 1.221 5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.048 1.723 7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.573 1.538 8.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.453 3.750 7.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.755 3.297 6.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.400 3.713 6.373 1.00 0.00 H new ATOM 640 N PRO A 48 -7.831 -2.007 6.512 1.00 0.00 N ATOM 641 CA PRO A 48 -9.072 -1.909 7.290 1.00 0.00 C ATOM 642 C PRO A 48 -9.332 -0.464 7.726 1.00 0.00 C ATOM 643 O PRO A 48 -8.458 0.185 8.269 1.00 0.00 O ATOM 644 CB PRO A 48 -8.844 -2.793 8.528 1.00 0.00 C ATOM 645 CG PRO A 48 -7.386 -3.338 8.453 1.00 0.00 C ATOM 646 CD PRO A 48 -6.744 -2.761 7.182 1.00 0.00 C ATOM 0 HA PRO A 48 -9.935 -2.225 6.704 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -8.992 -2.218 9.442 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -9.560 -3.615 8.549 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -6.820 -3.043 9.337 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -7.385 -4.428 8.423 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -5.904 -2.110 7.425 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -6.359 -3.553 6.540 1.00 0.00 H new ATOM 654 N GLN A 49 -10.526 0.010 7.479 1.00 0.00 N ATOM 655 CA GLN A 49 -10.859 1.408 7.876 1.00 0.00 C ATOM 656 C GLN A 49 -10.330 1.701 9.282 1.00 0.00 C ATOM 657 O GLN A 49 -9.416 2.505 9.359 1.00 0.00 O ATOM 658 CB GLN A 49 -12.388 1.583 7.871 1.00 0.00 C ATOM 659 CG GLN A 49 -12.897 1.711 6.428 1.00 0.00 C ATOM 660 CD GLN A 49 -12.850 0.342 5.748 1.00 0.00 C ATOM 661 OE1 GLN A 49 -12.889 -0.687 6.393 1.00 0.00 O ATOM 662 NE2 GLN A 49 -12.769 0.285 4.447 1.00 0.00 N ATOM 0 H GLN A 49 -11.278 -0.507 7.023 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.397 2.097 7.169 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -12.861 0.731 8.358 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -12.663 2.470 8.442 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -13.917 2.096 6.423 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -12.284 2.424 5.877 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -12.736 1.145 3.900 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -12.739 -0.620 3.977 1.00 0.00 H new TER 671 GLN A 49