USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= -0.0802 (180deg=-0.542) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= -5.08! (180deg=-5.92!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 26 HIS : no HD1:sc= -0.886 X(o=-0.89,f=-0.5) USER MOD Single : A 28 ASN : amide:sc= -5.94! C(o=-5.9!,f=-11!) USER MOD Single : A 35 ASN : amide:sc= -3.47! C(o=-3.5!,f=-16!) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 41 ASN : amide:sc= -2.27! C(o=-2.3!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.671 -10.081 -8.527 1.00 0.00 N ATOM 2 CA GLY A 1 -21.961 -9.833 -7.196 1.00 0.00 C ATOM 3 C GLY A 1 -22.645 -10.201 -5.924 1.00 0.00 C ATOM 4 O GLY A 1 -23.830 -10.469 -5.899 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.060 -9.770 -9.309 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.874 -11.096 -8.628 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.562 -9.546 -8.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.013 -10.370 -7.225 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.724 -8.770 -7.145 1.00 0.00 H new ATOM 10 N SER A 2 -21.923 -10.221 -4.836 1.00 0.00 N ATOM 11 CA SER A 2 -22.550 -10.581 -3.533 1.00 0.00 C ATOM 12 C SER A 2 -21.666 -10.085 -2.388 1.00 0.00 C ATOM 13 O SER A 2 -22.124 -9.874 -1.282 1.00 0.00 O ATOM 14 CB SER A 2 -22.700 -12.100 -3.442 1.00 0.00 C ATOM 15 OG SER A 2 -21.438 -12.711 -3.676 1.00 0.00 O ATOM 0 H SER A 2 -20.927 -10.004 -4.794 1.00 0.00 H new ATOM 0 HA SER A 2 -23.533 -10.115 -3.461 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.077 -12.382 -2.459 1.00 0.00 H new ATOM 0 HB3 SER A 2 -23.428 -12.450 -4.174 1.00 0.00 H new ATOM 0 HG SER A 2 -21.530 -13.685 -3.617 1.00 0.00 H new ATOM 21 N GLN A 3 -20.399 -9.899 -2.642 1.00 0.00 N ATOM 22 CA GLN A 3 -19.486 -9.418 -1.567 1.00 0.00 C ATOM 23 C GLN A 3 -18.329 -8.637 -2.192 1.00 0.00 C ATOM 24 O GLN A 3 -17.278 -9.181 -2.470 1.00 0.00 O ATOM 25 CB GLN A 3 -18.934 -10.617 -0.794 1.00 0.00 C ATOM 26 CG GLN A 3 -18.254 -10.131 0.487 1.00 0.00 C ATOM 27 CD GLN A 3 -17.753 -11.333 1.289 1.00 0.00 C ATOM 28 OE1 GLN A 3 -18.016 -12.466 0.935 1.00 0.00 O ATOM 29 NE2 GLN A 3 -17.038 -11.135 2.362 1.00 0.00 N ATOM 0 H GLN A 3 -19.957 -10.059 -3.547 1.00 0.00 H new ATOM 0 HA GLN A 3 -20.036 -8.768 -0.886 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -19.741 -11.308 -0.550 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -18.221 -11.164 -1.411 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -17.421 -9.472 0.241 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -18.955 -9.549 1.085 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -16.817 -10.185 2.659 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -16.700 -11.931 2.904 1.00 0.00 H new ATOM 38 N ASP A 4 -18.512 -7.364 -2.414 1.00 0.00 N ATOM 39 CA ASP A 4 -17.421 -6.549 -3.020 1.00 0.00 C ATOM 40 C ASP A 4 -16.513 -6.008 -1.913 1.00 0.00 C ATOM 41 O ASP A 4 -16.949 -5.293 -1.034 1.00 0.00 O ATOM 42 CB ASP A 4 -18.030 -5.380 -3.797 1.00 0.00 C ATOM 43 CG ASP A 4 -16.924 -4.633 -4.545 1.00 0.00 C ATOM 44 OD1 ASP A 4 -15.794 -5.092 -4.505 1.00 0.00 O ATOM 45 OD2 ASP A 4 -17.225 -3.614 -5.145 1.00 0.00 O ATOM 0 H ASP A 4 -19.369 -6.853 -2.202 1.00 0.00 H new ATOM 0 HA ASP A 4 -16.836 -7.171 -3.698 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -18.776 -5.747 -4.502 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -18.543 -4.703 -3.114 1.00 0.00 H new ATOM 50 N VAL A 5 -15.253 -6.346 -1.950 1.00 0.00 N ATOM 51 CA VAL A 5 -14.318 -5.853 -0.899 1.00 0.00 C ATOM 52 C VAL A 5 -13.150 -5.119 -1.558 1.00 0.00 C ATOM 53 O VAL A 5 -12.586 -5.578 -2.531 1.00 0.00 O ATOM 54 CB VAL A 5 -13.786 -7.039 -0.092 1.00 0.00 C ATOM 55 CG1 VAL A 5 -12.874 -6.529 1.025 1.00 0.00 C ATOM 56 CG2 VAL A 5 -14.960 -7.807 0.519 1.00 0.00 C ATOM 0 H VAL A 5 -14.831 -6.942 -2.662 1.00 0.00 H new ATOM 0 HA VAL A 5 -14.847 -5.170 -0.234 1.00 0.00 H new ATOM 0 HB VAL A 5 -13.221 -7.700 -0.748 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.495 -7.374 1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.038 -5.982 0.590 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.438 -5.867 1.682 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.582 -8.652 1.094 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -15.526 -7.145 1.175 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.610 -8.171 -0.277 1.00 0.00 H new ATOM 66 N LYS A 6 -12.782 -3.981 -1.037 1.00 0.00 N ATOM 67 CA LYS A 6 -11.648 -3.219 -1.633 1.00 0.00 C ATOM 68 C LYS A 6 -11.064 -2.269 -0.585 1.00 0.00 C ATOM 69 O LYS A 6 -10.781 -2.660 0.531 1.00 0.00 O ATOM 70 CB LYS A 6 -12.150 -2.410 -2.830 1.00 0.00 C ATOM 71 CG LYS A 6 -10.970 -2.047 -3.734 1.00 0.00 C ATOM 72 CD LYS A 6 -11.454 -1.145 -4.870 1.00 0.00 C ATOM 73 CE LYS A 6 -10.316 -0.923 -5.866 1.00 0.00 C ATOM 74 NZ LYS A 6 -9.139 -0.346 -5.156 1.00 0.00 N ATOM 0 H LYS A 6 -13.218 -3.545 -0.224 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.877 -3.915 -1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.886 -2.988 -3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.650 -1.505 -2.486 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.199 -1.539 -3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.519 -2.952 -4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.307 -1.601 -5.372 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.793 -0.189 -4.470 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.043 -1.867 -6.338 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.640 -0.251 -6.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.501 0.099 -5.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.462 0.369 -4.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.632 -1.102 -4.653 1.00 0.00 H new ATOM 88 N CYS A 7 -10.881 -1.025 -0.935 1.00 0.00 N ATOM 89 CA CYS A 7 -10.318 -0.053 0.043 1.00 0.00 C ATOM 90 C CYS A 7 -11.248 1.158 0.138 1.00 0.00 C ATOM 91 O CYS A 7 -11.733 1.662 -0.856 1.00 0.00 O ATOM 92 CB CYS A 7 -8.929 0.391 -0.420 1.00 0.00 C ATOM 93 SG CYS A 7 -7.969 -1.059 -0.921 1.00 0.00 S ATOM 0 H CYS A 7 -11.097 -0.641 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.233 -0.522 1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.017 1.088 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.417 0.919 0.384 1.00 0.00 H new ATOM 98 N SER A 8 -11.508 1.625 1.329 1.00 0.00 N ATOM 99 CA SER A 8 -12.411 2.800 1.487 1.00 0.00 C ATOM 100 C SER A 8 -11.616 4.089 1.269 1.00 0.00 C ATOM 101 O SER A 8 -10.459 4.060 0.897 1.00 0.00 O ATOM 102 CB SER A 8 -13.004 2.801 2.897 1.00 0.00 C ATOM 103 OG SER A 8 -13.830 1.656 3.060 1.00 0.00 O ATOM 0 H SER A 8 -11.134 1.244 2.198 1.00 0.00 H new ATOM 0 HA SER A 8 -13.215 2.740 0.753 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.206 2.797 3.640 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.585 3.709 3.059 1.00 0.00 H new ATOM 0 HG SER A 8 -14.210 1.653 3.963 1.00 0.00 H new ATOM 109 N LEU A 9 -12.226 5.220 1.497 1.00 0.00 N ATOM 110 CA LEU A 9 -11.503 6.508 1.304 1.00 0.00 C ATOM 111 C LEU A 9 -10.502 6.706 2.445 1.00 0.00 C ATOM 112 O LEU A 9 -10.745 6.321 3.571 1.00 0.00 O ATOM 113 CB LEU A 9 -12.508 7.662 1.303 1.00 0.00 C ATOM 114 CG LEU A 9 -13.669 7.327 0.364 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.619 8.522 0.278 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.121 7.012 -1.030 1.00 0.00 C ATOM 0 H LEU A 9 -13.193 5.307 1.808 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.972 6.488 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.881 7.834 2.313 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -12.021 8.583 0.982 1.00 0.00 H new ATOM 0 HG LEU A 9 -14.208 6.462 0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.445 8.282 -0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -15.009 8.749 1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -14.080 9.388 -0.107 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.947 6.773 -1.700 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.582 7.878 -1.413 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.444 6.160 -0.971 1.00 0.00 H new ATOM 128 N GLY A 10 -9.377 7.304 2.162 1.00 0.00 N ATOM 129 CA GLY A 10 -8.359 7.519 3.229 1.00 0.00 C ATOM 130 C GLY A 10 -7.396 6.331 3.266 1.00 0.00 C ATOM 131 O GLY A 10 -6.556 6.227 4.138 1.00 0.00 O ATOM 0 H GLY A 10 -9.119 7.653 1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.809 8.441 3.040 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.849 7.633 4.196 1.00 0.00 H new ATOM 135 N TYR A 11 -7.511 5.433 2.325 1.00 0.00 N ATOM 136 CA TYR A 11 -6.603 4.252 2.309 1.00 0.00 C ATOM 137 C TYR A 11 -6.038 4.063 0.900 1.00 0.00 C ATOM 138 O TYR A 11 -6.617 4.499 -0.076 1.00 0.00 O ATOM 139 CB TYR A 11 -7.386 3.001 2.716 1.00 0.00 C ATOM 140 CG TYR A 11 -8.079 3.248 4.035 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.323 3.889 4.063 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.476 2.835 5.230 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.964 4.117 5.286 1.00 0.00 C ATOM 144 CE2 TYR A 11 -8.119 3.064 6.452 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.363 3.705 6.480 1.00 0.00 C ATOM 146 OH TYR A 11 -9.996 3.929 7.686 1.00 0.00 O ATOM 0 H TYR A 11 -8.194 5.467 1.568 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.785 4.413 3.011 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.119 2.752 1.949 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.712 2.149 2.801 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.788 4.207 3.142 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.516 2.340 5.208 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.924 4.612 5.308 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.655 2.746 7.374 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.443 3.580 8.416 1.00 0.00 H new ATOM 156 N PHE A 12 -4.911 3.417 0.784 1.00 0.00 N ATOM 157 CA PHE A 12 -4.308 3.203 -0.561 1.00 0.00 C ATOM 158 C PHE A 12 -3.689 1.805 -0.627 1.00 0.00 C ATOM 159 O PHE A 12 -3.190 1.292 0.353 1.00 0.00 O ATOM 160 CB PHE A 12 -3.222 4.253 -0.807 1.00 0.00 C ATOM 161 CG PHE A 12 -2.024 3.951 0.061 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.007 4.362 1.400 1.00 0.00 C ATOM 163 CD2 PHE A 12 -0.930 3.259 -0.472 1.00 0.00 C ATOM 164 CE1 PHE A 12 -0.896 4.082 2.205 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.181 2.979 0.332 1.00 0.00 C ATOM 166 CZ PHE A 12 0.198 3.390 1.671 1.00 0.00 C ATOM 0 H PHE A 12 -4.381 3.028 1.564 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.081 3.294 -1.324 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.932 4.253 -1.858 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.606 5.248 -0.582 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.851 4.895 1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.943 2.941 -1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.883 4.400 3.237 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.025 2.446 -0.080 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.055 3.173 2.292 1.00 0.00 H new ATOM 176 N PRO A 13 -3.727 1.198 -1.783 1.00 0.00 N ATOM 177 CA PRO A 13 -3.148 -0.159 -2.000 1.00 0.00 C ATOM 178 C PRO A 13 -1.617 -0.150 -1.963 1.00 0.00 C ATOM 179 O PRO A 13 -0.981 0.755 -2.465 1.00 0.00 O ATOM 180 CB PRO A 13 -3.657 -0.556 -3.407 1.00 0.00 C ATOM 181 CG PRO A 13 -3.934 0.740 -4.095 1.00 0.00 C ATOM 182 CD PRO A 13 -4.327 1.744 -3.009 1.00 0.00 C ATOM 0 HA PRO A 13 -3.447 -0.857 -1.218 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.911 -1.139 -3.947 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.556 -1.170 -3.343 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.054 1.084 -4.639 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.736 0.626 -4.824 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.945 2.741 -3.230 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.410 1.830 -2.919 1.00 0.00 H new ATOM 190 N CYS A 14 -1.023 -1.149 -1.371 1.00 0.00 N ATOM 191 CA CYS A 14 0.465 -1.197 -1.302 1.00 0.00 C ATOM 192 C CYS A 14 1.040 -1.252 -2.719 1.00 0.00 C ATOM 193 O CYS A 14 2.020 -0.602 -3.027 1.00 0.00 O ATOM 194 CB CYS A 14 0.900 -2.442 -0.528 1.00 0.00 C ATOM 195 SG CYS A 14 0.345 -2.309 1.190 1.00 0.00 S ATOM 0 H CYS A 14 -1.503 -1.934 -0.932 1.00 0.00 H new ATOM 0 HA CYS A 14 0.833 -0.306 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.479 -3.335 -0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.984 -2.545 -0.564 1.00 0.00 H new ATOM 200 N GLY A 15 0.438 -2.021 -3.585 1.00 0.00 N ATOM 201 CA GLY A 15 0.948 -2.110 -4.983 1.00 0.00 C ATOM 202 C GLY A 15 0.760 -3.536 -5.506 1.00 0.00 C ATOM 203 O GLY A 15 1.440 -4.453 -5.092 1.00 0.00 O ATOM 0 H GLY A 15 -0.384 -2.591 -3.385 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.416 -1.404 -5.621 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.002 -1.836 -5.015 1.00 0.00 H new ATOM 207 N ASN A 16 -0.158 -3.729 -6.413 1.00 0.00 N ATOM 208 CA ASN A 16 -0.384 -5.093 -6.966 1.00 0.00 C ATOM 209 C ASN A 16 -0.648 -6.070 -5.819 1.00 0.00 C ATOM 210 O ASN A 16 -0.514 -7.269 -5.969 1.00 0.00 O ATOM 211 CB ASN A 16 0.858 -5.541 -7.741 1.00 0.00 C ATOM 212 CG ASN A 16 1.191 -4.503 -8.815 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.308 -3.975 -9.461 1.00 0.00 O ATOM 214 ND2 ASN A 16 2.438 -4.186 -9.035 1.00 0.00 N ATOM 0 H ASN A 16 -0.761 -3.000 -6.795 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.244 -5.076 -7.635 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.701 -5.659 -7.061 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.681 -6.513 -8.202 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.670 -3.495 -9.749 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.180 -4.629 -8.493 1.00 0.00 H new ATOM 221 N ILE A 17 -1.023 -5.568 -4.675 1.00 0.00 N ATOM 222 CA ILE A 17 -1.305 -6.469 -3.522 1.00 0.00 C ATOM 223 C ILE A 17 -2.724 -6.212 -3.010 1.00 0.00 C ATOM 224 O ILE A 17 -3.163 -5.084 -2.912 1.00 0.00 O ATOM 225 CB ILE A 17 -0.300 -6.193 -2.402 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.104 -6.586 -2.870 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.673 -7.015 -1.168 1.00 0.00 C ATOM 228 CD1 ILE A 17 1.339 -8.070 -2.588 1.00 0.00 C ATOM 0 H ILE A 17 -1.146 -4.573 -4.489 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.217 -7.507 -3.841 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.317 -5.132 -2.151 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.213 -6.386 -3.936 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.852 -5.984 -2.355 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.043 -6.819 -0.370 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.673 -6.738 -0.835 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.655 -8.076 -1.418 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.338 -8.350 -2.921 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.248 -8.256 -1.518 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.598 -8.664 -3.124 1.00 0.00 H new ATOM 240 N THR A 18 -3.443 -7.250 -2.682 1.00 0.00 N ATOM 241 CA THR A 18 -4.831 -7.065 -2.173 1.00 0.00 C ATOM 242 C THR A 18 -4.782 -6.555 -0.732 1.00 0.00 C ATOM 243 O THR A 18 -5.403 -7.109 0.154 1.00 0.00 O ATOM 244 CB THR A 18 -5.574 -8.402 -2.217 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.305 -9.051 -3.453 1.00 0.00 O ATOM 246 CG2 THR A 18 -7.078 -8.157 -2.083 1.00 0.00 C ATOM 0 H THR A 18 -3.129 -8.218 -2.745 1.00 0.00 H new ATOM 0 HA THR A 18 -5.353 -6.340 -2.797 1.00 0.00 H new ATOM 0 HB THR A 18 -5.237 -9.033 -1.394 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.779 -9.908 -3.482 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.606 -9.110 -2.115 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.283 -7.660 -1.135 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.418 -7.526 -2.904 1.00 0.00 H new ATOM 254 N LYS A 19 -4.050 -5.503 -0.489 1.00 0.00 N ATOM 255 CA LYS A 19 -3.961 -4.960 0.896 1.00 0.00 C ATOM 256 C LYS A 19 -3.958 -3.431 0.844 1.00 0.00 C ATOM 257 O LYS A 19 -3.379 -2.833 -0.041 1.00 0.00 O ATOM 258 CB LYS A 19 -2.672 -5.452 1.556 1.00 0.00 C ATOM 259 CG LYS A 19 -2.691 -5.094 3.043 1.00 0.00 C ATOM 260 CD LYS A 19 -1.313 -5.363 3.651 1.00 0.00 C ATOM 261 CE LYS A 19 -1.415 -5.346 5.177 1.00 0.00 C ATOM 262 NZ LYS A 19 -2.265 -4.199 5.605 1.00 0.00 N ATOM 0 H LYS A 19 -3.509 -4.996 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.818 -5.302 1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.576 -6.531 1.432 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.807 -4.998 1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.959 -4.045 3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.449 -5.682 3.560 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.937 -6.328 3.312 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.602 -4.608 3.315 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.843 -6.283 5.534 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.422 -5.261 5.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.034 -3.943 6.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.087 -3.384 4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.268 -4.468 5.544 1.00 0.00 H new ATOM 276 N CYS A 20 -4.598 -2.794 1.786 1.00 0.00 N ATOM 277 CA CYS A 20 -4.627 -1.304 1.790 1.00 0.00 C ATOM 278 C CYS A 20 -4.282 -0.815 3.202 1.00 0.00 C ATOM 279 O CYS A 20 -4.584 -1.470 4.179 1.00 0.00 O ATOM 280 CB CYS A 20 -6.018 -0.820 1.377 1.00 0.00 C ATOM 281 SG CYS A 20 -6.069 -0.594 -0.418 1.00 0.00 S ATOM 0 H CYS A 20 -5.102 -3.240 2.552 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.900 -0.906 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.773 -1.544 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.252 0.119 1.879 1.00 0.00 H new ATOM 286 N LEU A 21 -3.657 0.324 3.316 1.00 0.00 N ATOM 287 CA LEU A 21 -3.296 0.844 4.665 1.00 0.00 C ATOM 288 C LEU A 21 -3.540 2.355 4.709 1.00 0.00 C ATOM 289 O LEU A 21 -3.433 3.038 3.710 1.00 0.00 O ATOM 290 CB LEU A 21 -1.820 0.556 4.944 1.00 0.00 C ATOM 291 CG LEU A 21 -1.624 -0.946 5.159 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.130 -1.259 5.256 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.318 -1.369 6.456 1.00 0.00 C ATOM 0 H LEU A 21 -3.381 0.917 2.534 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.910 0.354 5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.208 0.897 4.109 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.492 1.106 5.826 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.055 -1.492 4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.008 -2.329 5.409 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.366 -0.957 4.333 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.302 -0.714 6.095 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.179 -2.439 6.611 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.887 -0.822 7.295 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.383 -1.147 6.388 1.00 0.00 H new ATOM 305 N PRO A 22 -3.867 2.865 5.863 1.00 0.00 N ATOM 306 CA PRO A 22 -4.106 4.325 6.063 1.00 0.00 C ATOM 307 C PRO A 22 -3.038 5.185 5.380 1.00 0.00 C ATOM 308 O PRO A 22 -1.879 4.826 5.327 1.00 0.00 O ATOM 309 CB PRO A 22 -4.033 4.484 7.576 1.00 0.00 C ATOM 310 CG PRO A 22 -4.457 3.163 8.129 1.00 0.00 C ATOM 311 CD PRO A 22 -4.044 2.105 7.108 1.00 0.00 C ATOM 0 HA PRO A 22 -5.052 4.651 5.631 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.023 4.739 7.897 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.689 5.284 7.920 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.982 2.977 9.092 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.534 3.141 8.295 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.123 1.603 7.404 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.807 1.334 7.000 1.00 0.00 H new ATOM 319 N GLN A 23 -3.421 6.318 4.859 1.00 0.00 N ATOM 320 CA GLN A 23 -2.429 7.202 4.184 1.00 0.00 C ATOM 321 C GLN A 23 -1.321 7.573 5.172 1.00 0.00 C ATOM 322 O GLN A 23 -0.214 7.892 4.786 1.00 0.00 O ATOM 323 CB GLN A 23 -3.127 8.474 3.698 1.00 0.00 C ATOM 324 CG GLN A 23 -4.150 8.116 2.619 1.00 0.00 C ATOM 325 CD GLN A 23 -4.890 9.379 2.177 1.00 0.00 C ATOM 326 OE1 GLN A 23 -4.851 10.388 2.852 1.00 0.00 O ATOM 327 NE2 GLN A 23 -5.569 9.367 1.062 1.00 0.00 N ATOM 0 H GLN A 23 -4.378 6.670 4.871 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.995 6.678 3.332 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.622 8.971 4.532 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.393 9.174 3.300 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.649 7.658 1.766 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.859 7.383 3.004 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.602 8.520 0.494 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.066 10.204 0.759 1.00 0.00 H new ATOM 336 N LEU A 24 -1.610 7.534 6.444 1.00 0.00 N ATOM 337 CA LEU A 24 -0.574 7.889 7.455 1.00 0.00 C ATOM 338 C LEU A 24 0.630 6.957 7.301 1.00 0.00 C ATOM 339 O LEU A 24 1.763 7.358 7.475 1.00 0.00 O ATOM 340 CB LEU A 24 -1.158 7.738 8.860 1.00 0.00 C ATOM 341 CG LEU A 24 -2.064 8.931 9.168 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.282 8.902 8.243 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.530 8.855 10.624 1.00 0.00 C ATOM 0 H LEU A 24 -2.518 7.272 6.827 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.257 8.921 7.302 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.725 6.810 8.932 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.355 7.679 9.595 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.510 9.856 9.010 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.927 9.753 8.464 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.952 8.956 7.205 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.836 7.977 8.400 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.176 9.705 10.844 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.083 7.929 10.781 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.664 8.877 11.285 1.00 0.00 H new ATOM 355 N LEU A 25 0.393 5.716 6.976 1.00 0.00 N ATOM 356 CA LEU A 25 1.524 4.758 6.817 1.00 0.00 C ATOM 357 C LEU A 25 2.091 4.869 5.400 1.00 0.00 C ATOM 358 O LEU A 25 2.871 4.043 4.968 1.00 0.00 O ATOM 359 CB LEU A 25 1.023 3.333 7.057 1.00 0.00 C ATOM 360 CG LEU A 25 0.240 3.281 8.370 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.107 1.828 8.701 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.093 3.869 9.496 1.00 0.00 C ATOM 0 H LEU A 25 -0.534 5.324 6.814 1.00 0.00 H new ATOM 0 HA LEU A 25 2.305 4.994 7.540 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.388 3.015 6.230 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.865 2.642 7.096 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.678 3.860 8.268 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.665 1.791 9.637 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.714 1.407 7.900 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.811 1.249 8.803 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.536 3.832 10.432 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.011 3.290 9.597 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.341 4.904 9.262 1.00 0.00 H new ATOM 374 N HIS A 26 1.707 5.881 4.672 1.00 0.00 N ATOM 375 CA HIS A 26 2.227 6.043 3.286 1.00 0.00 C ATOM 376 C HIS A 26 3.611 6.694 3.334 1.00 0.00 C ATOM 377 O HIS A 26 3.770 7.803 3.803 1.00 0.00 O ATOM 378 CB HIS A 26 1.274 6.931 2.483 1.00 0.00 C ATOM 379 CG HIS A 26 1.779 7.059 1.072 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.643 8.076 0.684 1.00 0.00 N ATOM 381 CD2 HIS A 26 1.554 6.308 -0.057 1.00 0.00 C ATOM 382 CE1 HIS A 26 2.903 7.910 -0.626 1.00 0.00 C ATOM 383 NE2 HIS A 26 2.264 6.849 -1.123 1.00 0.00 N ATOM 0 H HIS A 26 1.055 6.603 4.978 1.00 0.00 H new ATOM 0 HA HIS A 26 2.301 5.065 2.809 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.272 6.502 2.485 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.200 7.915 2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.923 5.433 -0.108 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.549 8.555 -1.203 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.291 6.507 -2.083 1.00 0.00 H new ATOM 392 N CYS A 27 4.614 6.013 2.852 1.00 0.00 N ATOM 393 CA CYS A 27 5.985 6.596 2.866 1.00 0.00 C ATOM 394 C CYS A 27 6.304 7.113 4.271 1.00 0.00 C ATOM 395 O CYS A 27 6.985 8.105 4.437 1.00 0.00 O ATOM 396 CB CYS A 27 6.058 7.752 1.867 1.00 0.00 C ATOM 397 SG CYS A 27 5.976 7.099 0.182 1.00 0.00 S ATOM 0 H CYS A 27 4.543 5.079 2.449 1.00 0.00 H new ATOM 0 HA CYS A 27 6.709 5.830 2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.237 8.448 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.984 8.310 2.007 1.00 0.00 H new ATOM 402 N ASN A 28 5.817 6.449 5.282 1.00 0.00 N ATOM 403 CA ASN A 28 6.094 6.902 6.674 1.00 0.00 C ATOM 404 C ASN A 28 7.388 6.255 7.173 1.00 0.00 C ATOM 405 O ASN A 28 7.753 6.381 8.324 1.00 0.00 O ATOM 406 CB ASN A 28 4.935 6.492 7.585 1.00 0.00 C ATOM 407 CG ASN A 28 4.920 4.970 7.739 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.514 4.262 6.950 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.262 4.433 8.730 1.00 0.00 N ATOM 0 H ASN A 28 5.239 5.612 5.205 1.00 0.00 H new ATOM 0 HA ASN A 28 6.201 7.987 6.688 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.041 6.966 8.561 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.989 6.835 7.165 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.246 3.419 8.842 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.763 5.027 9.392 1.00 0.00 H new ATOM 416 N GLY A 29 8.086 5.563 6.314 1.00 0.00 N ATOM 417 CA GLY A 29 9.362 4.919 6.735 1.00 0.00 C ATOM 418 C GLY A 29 9.060 3.745 7.668 1.00 0.00 C ATOM 419 O GLY A 29 9.765 3.504 8.627 1.00 0.00 O ATOM 0 H GLY A 29 7.827 5.416 5.338 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.911 4.570 5.860 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.998 5.645 7.241 1.00 0.00 H new ATOM 423 N VAL A 30 8.016 3.011 7.394 1.00 0.00 N ATOM 424 CA VAL A 30 7.671 1.853 8.265 1.00 0.00 C ATOM 425 C VAL A 30 7.357 0.635 7.394 1.00 0.00 C ATOM 426 O VAL A 30 6.667 0.733 6.399 1.00 0.00 O ATOM 427 CB VAL A 30 6.448 2.201 9.116 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.136 1.040 10.062 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.741 3.460 9.935 1.00 0.00 C ATOM 0 H VAL A 30 7.388 3.164 6.605 1.00 0.00 H new ATOM 0 HA VAL A 30 8.514 1.625 8.917 1.00 0.00 H new ATOM 0 HB VAL A 30 5.592 2.379 8.466 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.265 1.288 10.668 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.929 0.142 9.480 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.992 0.861 10.713 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.871 3.710 10.542 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.597 3.280 10.585 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.964 4.288 9.262 1.00 0.00 H new ATOM 439 N ASP A 31 7.858 -0.513 7.761 1.00 0.00 N ATOM 440 CA ASP A 31 7.586 -1.737 6.956 1.00 0.00 C ATOM 441 C ASP A 31 6.238 -2.332 7.374 1.00 0.00 C ATOM 442 O ASP A 31 6.122 -2.970 8.401 1.00 0.00 O ATOM 443 CB ASP A 31 8.693 -2.764 7.197 1.00 0.00 C ATOM 444 CG ASP A 31 8.759 -3.105 8.688 1.00 0.00 C ATOM 445 OD1 ASP A 31 8.147 -2.391 9.466 1.00 0.00 O ATOM 446 OD2 ASP A 31 9.419 -4.073 9.025 1.00 0.00 O ATOM 0 H ASP A 31 8.444 -0.656 8.584 1.00 0.00 H new ATOM 0 HA ASP A 31 7.557 -1.477 5.898 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.500 -3.665 6.615 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.651 -2.367 6.861 1.00 0.00 H new ATOM 451 N ASP A 32 5.219 -2.129 6.584 1.00 0.00 N ATOM 452 CA ASP A 32 3.883 -2.685 6.934 1.00 0.00 C ATOM 453 C ASP A 32 3.397 -3.594 5.804 1.00 0.00 C ATOM 454 O ASP A 32 3.019 -4.727 6.026 1.00 0.00 O ATOM 455 CB ASP A 32 2.889 -1.539 7.130 1.00 0.00 C ATOM 456 CG ASP A 32 3.177 -0.433 6.113 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.139 -0.721 4.927 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.432 0.682 6.535 1.00 0.00 O ATOM 0 H ASP A 32 5.255 -1.602 5.711 1.00 0.00 H new ATOM 0 HA ASP A 32 3.960 -3.261 7.856 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.869 -1.903 7.008 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.967 -1.145 8.143 1.00 0.00 H new ATOM 463 N CYS A 33 3.403 -3.106 4.594 1.00 0.00 N ATOM 464 CA CYS A 33 2.948 -3.945 3.450 1.00 0.00 C ATOM 465 C CYS A 33 3.812 -5.206 3.374 1.00 0.00 C ATOM 466 O CYS A 33 3.398 -6.226 2.860 1.00 0.00 O ATOM 467 CB CYS A 33 3.087 -3.153 2.149 1.00 0.00 C ATOM 468 SG CYS A 33 1.991 -1.714 2.199 1.00 0.00 S ATOM 0 H CYS A 33 3.703 -2.163 4.348 1.00 0.00 H new ATOM 0 HA CYS A 33 1.904 -4.224 3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.120 -2.832 2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.836 -3.785 1.297 1.00 0.00 H new ATOM 473 N GLY A 34 5.012 -5.142 3.884 1.00 0.00 N ATOM 474 CA GLY A 34 5.905 -6.334 3.839 1.00 0.00 C ATOM 475 C GLY A 34 6.796 -6.261 2.598 1.00 0.00 C ATOM 476 O GLY A 34 7.979 -6.532 2.655 1.00 0.00 O ATOM 0 H GLY A 34 5.412 -4.316 4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.519 -6.375 4.738 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.309 -7.247 3.818 1.00 0.00 H new ATOM 480 N ASN A 35 6.238 -5.895 1.476 1.00 0.00 N ATOM 481 CA ASN A 35 7.054 -5.803 0.233 1.00 0.00 C ATOM 482 C ASN A 35 7.677 -4.409 0.134 1.00 0.00 C ATOM 483 O ASN A 35 8.292 -4.062 -0.854 1.00 0.00 O ATOM 484 CB ASN A 35 6.160 -6.050 -0.984 1.00 0.00 C ATOM 485 CG ASN A 35 5.133 -4.923 -1.101 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.138 -3.997 -0.315 1.00 0.00 O ATOM 487 ND2 ASN A 35 4.246 -4.960 -2.058 1.00 0.00 N ATOM 0 H ASN A 35 5.252 -5.656 1.367 1.00 0.00 H new ATOM 0 HA ASN A 35 7.844 -6.553 0.261 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.766 -6.100 -1.889 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.653 -7.010 -0.887 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.558 -4.212 -2.145 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.241 -5.737 -2.719 1.00 0.00 H new ATOM 494 N GLN A 36 7.520 -3.606 1.151 1.00 0.00 N ATOM 495 CA GLN A 36 8.103 -2.235 1.116 1.00 0.00 C ATOM 496 C GLN A 36 7.660 -1.528 -0.166 1.00 0.00 C ATOM 497 O GLN A 36 8.389 -0.739 -0.734 1.00 0.00 O ATOM 498 CB GLN A 36 9.630 -2.329 1.146 1.00 0.00 C ATOM 499 CG GLN A 36 10.076 -2.964 2.465 1.00 0.00 C ATOM 500 CD GLN A 36 11.600 -3.091 2.480 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.231 -3.102 1.441 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.224 -3.189 3.622 1.00 0.00 N ATOM 0 H GLN A 36 7.013 -3.840 2.005 1.00 0.00 H new ATOM 0 HA GLN A 36 7.758 -1.670 1.982 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.985 -2.925 0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.068 -1.337 1.041 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.743 -2.355 3.305 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.617 -3.946 2.582 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.696 -3.180 4.494 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.240 -3.275 3.642 1.00 0.00 H new ATOM 511 N ALA A 37 6.471 -1.804 -0.628 1.00 0.00 N ATOM 512 CA ALA A 37 5.982 -1.145 -1.871 1.00 0.00 C ATOM 513 C ALA A 37 5.595 0.303 -1.563 1.00 0.00 C ATOM 514 O ALA A 37 5.821 1.198 -2.353 1.00 0.00 O ATOM 515 CB ALA A 37 4.760 -1.898 -2.400 1.00 0.00 C ATOM 0 H ALA A 37 5.817 -2.458 -0.198 1.00 0.00 H new ATOM 0 HA ALA A 37 6.771 -1.158 -2.623 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.402 -1.416 -3.310 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.035 -2.929 -2.620 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.971 -1.886 -1.648 1.00 0.00 H new ATOM 521 N ASP A 38 5.012 0.540 -0.420 1.00 0.00 N ATOM 522 CA ASP A 38 4.610 1.930 -0.062 1.00 0.00 C ATOM 523 C ASP A 38 5.859 2.798 0.098 1.00 0.00 C ATOM 524 O ASP A 38 5.840 3.984 -0.162 1.00 0.00 O ATOM 525 CB ASP A 38 3.827 1.913 1.253 1.00 0.00 C ATOM 526 CG ASP A 38 4.589 1.084 2.288 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.748 0.789 2.048 1.00 0.00 O ATOM 528 OD2 ASP A 38 3.999 0.756 3.305 1.00 0.00 O ATOM 0 H ASP A 38 4.797 -0.168 0.281 1.00 0.00 H new ATOM 0 HA ASP A 38 3.982 2.341 -0.853 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.686 2.930 1.618 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.835 1.492 1.093 1.00 0.00 H new ATOM 533 N GLU A 39 6.946 2.215 0.525 1.00 0.00 N ATOM 534 CA GLU A 39 8.195 3.008 0.704 1.00 0.00 C ATOM 535 C GLU A 39 8.892 3.174 -0.648 1.00 0.00 C ATOM 536 O GLU A 39 9.945 3.772 -0.746 1.00 0.00 O ATOM 537 CB GLU A 39 9.128 2.278 1.673 1.00 0.00 C ATOM 538 CG GLU A 39 8.809 2.702 3.108 1.00 0.00 C ATOM 539 CD GLU A 39 7.354 2.362 3.430 1.00 0.00 C ATOM 540 OE1 GLU A 39 7.112 1.260 3.894 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.504 3.209 3.205 1.00 0.00 O ATOM 0 H GLU A 39 7.023 1.225 0.757 1.00 0.00 H new ATOM 0 HA GLU A 39 7.948 3.990 1.108 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.009 1.200 1.566 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.167 2.509 1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.475 2.193 3.805 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.978 3.772 3.228 1.00 0.00 H new ATOM 548 N ASP A 40 8.313 2.647 -1.692 1.00 0.00 N ATOM 549 CA ASP A 40 8.942 2.778 -3.038 1.00 0.00 C ATOM 550 C ASP A 40 9.296 4.245 -3.293 1.00 0.00 C ATOM 551 O ASP A 40 8.954 5.119 -2.521 1.00 0.00 O ATOM 552 CB ASP A 40 7.959 2.297 -4.108 1.00 0.00 C ATOM 553 CG ASP A 40 7.803 0.778 -4.011 1.00 0.00 C ATOM 554 OD1 ASP A 40 8.587 0.166 -3.306 1.00 0.00 O ATOM 555 OD2 ASP A 40 6.900 0.255 -4.644 1.00 0.00 O ATOM 0 H ASP A 40 7.433 2.132 -1.672 1.00 0.00 H new ATOM 0 HA ASP A 40 9.848 2.173 -3.078 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.992 2.782 -3.973 1.00 0.00 H new ATOM 0 HB3 ASP A 40 8.319 2.574 -5.099 1.00 0.00 H new ATOM 560 N ASN A 41 9.978 4.521 -4.370 1.00 0.00 N ATOM 561 CA ASN A 41 10.352 5.931 -4.674 1.00 0.00 C ATOM 562 C ASN A 41 9.132 6.834 -4.485 1.00 0.00 C ATOM 563 O ASN A 41 8.353 7.041 -5.395 1.00 0.00 O ATOM 564 CB ASN A 41 10.840 6.029 -6.121 1.00 0.00 C ATOM 565 CG ASN A 41 9.717 5.603 -7.068 1.00 0.00 C ATOM 566 OD1 ASN A 41 8.743 5.011 -6.647 1.00 0.00 O ATOM 567 ND2 ASN A 41 9.811 5.881 -8.339 1.00 0.00 N ATOM 0 H ASN A 41 10.292 3.831 -5.053 1.00 0.00 H new ATOM 0 HA ASN A 41 11.148 6.249 -4.000 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.150 7.050 -6.343 1.00 0.00 H new ATOM 0 HB3 ASN A 41 11.713 5.393 -6.265 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.067 5.601 -8.979 1.00 0.00 H new ATOM 0 HD22 ASN A 41 10.628 6.378 -8.693 1.00 0.00 H new ATOM 574 N CYS A 42 8.958 7.373 -3.309 1.00 0.00 N ATOM 575 CA CYS A 42 7.786 8.261 -3.062 1.00 0.00 C ATOM 576 C CYS A 42 7.865 9.478 -3.985 1.00 0.00 C ATOM 577 O CYS A 42 6.866 10.092 -4.306 1.00 0.00 O ATOM 578 CB CYS A 42 7.796 8.725 -1.605 1.00 0.00 C ATOM 579 SG CYS A 42 7.864 7.283 -0.513 1.00 0.00 S ATOM 0 H CYS A 42 9.576 7.237 -2.509 1.00 0.00 H new ATOM 0 HA CYS A 42 6.866 7.712 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.654 9.372 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.903 9.313 -1.393 1.00 0.00 H new ATOM 584 N GLY A 43 9.044 9.832 -4.417 1.00 0.00 N ATOM 585 CA GLY A 43 9.185 11.010 -5.321 1.00 0.00 C ATOM 586 C GLY A 43 8.928 12.293 -4.531 1.00 0.00 C ATOM 587 O GLY A 43 8.254 13.164 -5.056 1.00 0.00 O ATOM 588 OXT GLY A 43 9.412 12.386 -3.415 1.00 0.00 O ATOM 0 H GLY A 43 9.916 9.357 -4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.185 11.031 -5.754 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.480 10.933 -6.149 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 4.956 2.382 5.181 1.00 0.00 CA