USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=7 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 :FLIP amide:sc= -2.33 F(o=-3.2!,f=-2.3) USER MOD Single : A 6 LYS NZ :NH3+ -159:sc= -0.0568 (180deg=-0.747) 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 K(o=0,f=-1.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -0.286 (180deg=-1.25!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 26 HIS : no HD1:sc= -1.45 X(o=-1.5,f=-1.8) USER MOD Single : A 28 ASN : amide:sc= -5.55! C(o=-5.5!,f=-11!) USER MOD Single : A 35 ASN : amide:sc= -4.18! C(o=-4.2!,f=-17!) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -7.96! C(o=-8!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.103 -6.013 -9.347 1.00 0.00 N ATOM 2 CA GLY A 1 -19.430 -7.382 -9.267 1.00 0.00 C ATOM 3 C GLY A 1 -17.989 -7.469 -8.896 1.00 0.00 C ATOM 4 O GLY A 1 -17.540 -8.450 -8.336 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.100 -6.132 -9.616 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.048 -5.544 -8.420 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.619 -5.429 -10.059 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.990 -7.980 -8.548 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.547 -7.861 -10.239 1.00 0.00 H new ATOM 10 N SER A 2 -17.228 -6.452 -9.193 1.00 0.00 N ATOM 11 CA SER A 2 -15.778 -6.479 -8.850 1.00 0.00 C ATOM 12 C SER A 2 -15.617 -6.535 -7.330 1.00 0.00 C ATOM 13 O SER A 2 -16.435 -6.027 -6.588 1.00 0.00 O ATOM 14 CB SER A 2 -15.101 -5.219 -9.388 1.00 0.00 C ATOM 15 OG SER A 2 -15.298 -5.146 -10.795 1.00 0.00 O ATOM 0 H SER A 2 -17.548 -5.603 -9.659 1.00 0.00 H new ATOM 0 HA SER A 2 -15.315 -7.358 -9.299 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.515 -4.334 -8.904 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.036 -5.238 -9.158 1.00 0.00 H new ATOM 0 HG SER A 2 -14.867 -4.338 -11.144 1.00 0.00 H new ATOM 21 N GLN A 3 -14.566 -7.149 -6.856 1.00 0.00 N ATOM 22 CA GLN A 3 -14.352 -7.233 -5.385 1.00 0.00 C ATOM 23 C GLN A 3 -12.879 -6.967 -5.067 1.00 0.00 C ATOM 24 O GLN A 3 -12.011 -7.162 -5.894 1.00 0.00 O ATOM 25 CB GLN A 3 -14.735 -8.631 -4.893 1.00 0.00 C ATOM 26 CG GLN A 3 -16.177 -8.938 -5.299 1.00 0.00 C ATOM 27 CD GLN A 3 -17.119 -7.934 -4.634 1.00 0.00 C ATOM 28 OE1 GLN A 3 -18.049 -7.358 -5.347 1.00 0.00 O flip ATOM 29 NE2 GLN A 3 -17.010 -7.670 -3.453 1.00 0.00 N flip ATOM 0 H GLN A 3 -13.847 -7.596 -7.425 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.972 -6.489 -4.885 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -14.060 -9.375 -5.317 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -14.631 -8.688 -3.809 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -16.280 -8.886 -6.383 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -16.441 -9.953 -5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -16.284 -8.119 -2.895 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -17.645 -6.999 -3.020 1.00 0.00 H new ATOM 38 N ASP A 4 -12.591 -6.522 -3.875 1.00 0.00 N ATOM 39 CA ASP A 4 -11.174 -6.246 -3.505 1.00 0.00 C ATOM 40 C ASP A 4 -10.539 -5.337 -4.559 1.00 0.00 C ATOM 41 O ASP A 4 -9.447 -5.588 -5.031 1.00 0.00 O ATOM 42 CB ASP A 4 -10.399 -7.563 -3.432 1.00 0.00 C ATOM 43 CG ASP A 4 -10.956 -8.421 -2.294 1.00 0.00 C ATOM 44 OD1 ASP A 4 -11.682 -7.884 -1.474 1.00 0.00 O ATOM 45 OD2 ASP A 4 -10.648 -9.601 -2.263 1.00 0.00 O ATOM 0 H ASP A 4 -13.275 -6.338 -3.141 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.142 -5.753 -2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.480 -8.098 -4.378 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.340 -7.365 -3.268 1.00 0.00 H new ATOM 50 N VAL A 5 -11.213 -4.284 -4.933 1.00 0.00 N ATOM 51 CA VAL A 5 -10.648 -3.363 -5.958 1.00 0.00 C ATOM 52 C VAL A 5 -10.272 -2.034 -5.299 1.00 0.00 C ATOM 53 O VAL A 5 -11.072 -1.416 -4.626 1.00 0.00 O ATOM 54 CB VAL A 5 -11.691 -3.113 -7.050 1.00 0.00 C ATOM 55 CG1 VAL A 5 -12.964 -2.547 -6.421 1.00 0.00 C ATOM 56 CG2 VAL A 5 -11.135 -2.110 -8.064 1.00 0.00 C ATOM 0 H VAL A 5 -12.131 -4.022 -4.573 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.759 -3.814 -6.400 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.922 -4.052 -7.554 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -13.706 -2.369 -7.199 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -13.360 -3.260 -5.698 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.734 -1.608 -5.917 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.877 -1.931 -8.843 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.905 -1.172 -7.559 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.227 -2.512 -8.513 1.00 0.00 H new ATOM 66 N LYS A 6 -9.059 -1.591 -5.487 1.00 0.00 N ATOM 67 CA LYS A 6 -8.631 -0.305 -4.865 1.00 0.00 C ATOM 68 C LYS A 6 -8.991 -0.313 -3.379 1.00 0.00 C ATOM 69 O LYS A 6 -9.559 -1.261 -2.872 1.00 0.00 O ATOM 70 CB LYS A 6 -9.343 0.858 -5.557 1.00 0.00 C ATOM 71 CG LYS A 6 -9.027 0.834 -7.053 1.00 0.00 C ATOM 72 CD LYS A 6 -7.599 1.331 -7.282 1.00 0.00 C ATOM 73 CE LYS A 6 -7.396 1.639 -8.766 1.00 0.00 C ATOM 74 NZ LYS A 6 -8.090 0.606 -9.587 1.00 0.00 N ATOM 0 H LYS A 6 -8.346 -2.063 -6.044 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.553 -0.188 -4.977 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.419 0.784 -5.401 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.022 1.805 -5.122 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.138 -0.178 -7.442 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.733 1.463 -7.595 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.414 2.225 -6.686 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.884 0.576 -6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.788 2.629 -9.000 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.332 1.653 -9.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.680 0.589 -10.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.972 -0.327 -9.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.103 0.834 -9.648 1.00 0.00 H new ATOM 88 N CYS A 7 -8.667 0.737 -2.675 1.00 0.00 N ATOM 89 CA CYS A 7 -8.991 0.789 -1.221 1.00 0.00 C ATOM 90 C CYS A 7 -10.052 1.865 -0.968 1.00 0.00 C ATOM 91 O CYS A 7 -10.283 2.731 -1.787 1.00 0.00 O ATOM 92 CB CYS A 7 -7.728 1.132 -0.429 1.00 0.00 C ATOM 93 SG CYS A 7 -6.454 -0.111 -0.756 1.00 0.00 S ATOM 0 H CYS A 7 -8.192 1.561 -3.044 1.00 0.00 H new ATOM 0 HA CYS A 7 -9.372 -0.181 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.367 2.121 -0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.953 1.166 0.637 1.00 0.00 H new ATOM 98 N SER A 8 -10.697 1.815 0.166 1.00 0.00 N ATOM 99 CA SER A 8 -11.739 2.834 0.475 1.00 0.00 C ATOM 100 C SER A 8 -11.084 4.211 0.604 1.00 0.00 C ATOM 101 O SER A 8 -9.877 4.342 0.556 1.00 0.00 O ATOM 102 CB SER A 8 -12.430 2.473 1.791 1.00 0.00 C ATOM 103 OG SER A 8 -13.059 1.206 1.659 1.00 0.00 O ATOM 0 H SER A 8 -10.547 1.113 0.891 1.00 0.00 H new ATOM 0 HA SER A 8 -12.475 2.856 -0.328 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.702 2.448 2.602 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.168 3.233 2.048 1.00 0.00 H new ATOM 0 HG SER A 8 -13.501 0.971 2.501 1.00 0.00 H new ATOM 109 N LEU A 9 -11.872 5.240 0.768 1.00 0.00 N ATOM 110 CA LEU A 9 -11.293 6.607 0.898 1.00 0.00 C ATOM 111 C LEU A 9 -10.464 6.689 2.181 1.00 0.00 C ATOM 112 O LEU A 9 -10.822 6.134 3.200 1.00 0.00 O ATOM 113 CB LEU A 9 -12.425 7.636 0.955 1.00 0.00 C ATOM 114 CG LEU A 9 -13.405 7.380 -0.190 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.492 8.456 -0.182 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.654 7.426 -1.522 1.00 0.00 C ATOM 0 H LEU A 9 -12.890 5.192 0.817 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.655 6.816 0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.942 7.571 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -12.018 8.644 0.881 1.00 0.00 H new ATOM 0 HG LEU A 9 -13.864 6.399 -0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.191 8.273 -0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -15.027 8.426 0.767 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -14.034 9.437 -0.309 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.352 7.244 -2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.196 8.407 -1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.878 6.660 -1.529 1.00 0.00 H new ATOM 128 N GLY A 10 -9.356 7.378 2.138 1.00 0.00 N ATOM 129 CA GLY A 10 -8.501 7.489 3.354 1.00 0.00 C ATOM 130 C GLY A 10 -7.545 6.296 3.417 1.00 0.00 C ATOM 131 O GLY A 10 -6.782 6.149 4.352 1.00 0.00 O ATOM 0 H GLY A 10 -9.006 7.868 1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.936 8.421 3.330 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.124 7.517 4.248 1.00 0.00 H new ATOM 135 N TYR A 11 -7.578 5.444 2.429 1.00 0.00 N ATOM 136 CA TYR A 11 -6.669 4.263 2.433 1.00 0.00 C ATOM 137 C TYR A 11 -6.161 4.006 1.013 1.00 0.00 C ATOM 138 O TYR A 11 -6.779 4.395 0.043 1.00 0.00 O ATOM 139 CB TYR A 11 -7.432 3.034 2.931 1.00 0.00 C ATOM 140 CG TYR A 11 -8.036 3.330 4.283 1.00 0.00 C ATOM 141 CD1 TYR A 11 -7.286 3.121 5.447 1.00 0.00 C ATOM 142 CD2 TYR A 11 -9.347 3.814 4.374 1.00 0.00 C ATOM 143 CE1 TYR A 11 -7.846 3.396 6.700 1.00 0.00 C ATOM 144 CE2 TYR A 11 -9.908 4.088 5.627 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.157 3.879 6.790 1.00 0.00 C ATOM 146 OH TYR A 11 -9.709 4.150 8.025 1.00 0.00 O ATOM 0 H TYR A 11 -8.195 5.515 1.620 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.823 4.458 3.092 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.215 2.767 2.222 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.760 2.179 3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.275 2.747 5.378 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -9.926 3.976 3.477 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.267 3.236 7.597 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -10.919 4.460 5.696 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.625 4.479 7.909 1.00 0.00 H new ATOM 156 N PHE A 12 -5.039 3.351 0.884 1.00 0.00 N ATOM 157 CA PHE A 12 -4.493 3.070 -0.473 1.00 0.00 C ATOM 158 C PHE A 12 -3.901 1.659 -0.501 1.00 0.00 C ATOM 159 O PHE A 12 -3.356 1.185 0.477 1.00 0.00 O ATOM 160 CB PHE A 12 -3.399 4.088 -0.804 1.00 0.00 C ATOM 161 CG PHE A 12 -2.221 3.879 0.115 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.312 4.242 1.465 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.036 3.321 -0.380 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.220 4.048 2.317 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.057 3.127 0.473 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.035 3.490 1.822 1.00 0.00 C ATOM 0 H PHE A 12 -4.478 2.999 1.660 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.293 3.144 -1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.087 3.978 -1.843 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.785 5.101 -0.693 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.226 4.672 1.848 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.965 3.040 -1.420 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.291 4.329 3.357 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.971 2.697 0.090 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.808 3.340 2.481 1.00 0.00 H new ATOM 176 N PRO A 13 -4.011 0.996 -1.620 1.00 0.00 N ATOM 177 CA PRO A 13 -3.472 -0.383 -1.797 1.00 0.00 C ATOM 178 C PRO A 13 -1.946 -0.397 -1.927 1.00 0.00 C ATOM 179 O PRO A 13 -1.351 0.517 -2.463 1.00 0.00 O ATOM 180 CB PRO A 13 -4.129 -0.859 -3.116 1.00 0.00 C ATOM 181 CG PRO A 13 -4.404 0.396 -3.876 1.00 0.00 C ATOM 182 CD PRO A 13 -4.664 1.493 -2.840 1.00 0.00 C ATOM 0 HA PRO A 13 -3.693 -1.020 -0.940 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.466 -1.522 -3.672 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.047 -1.415 -2.923 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.557 0.657 -4.511 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.266 0.270 -4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.244 2.448 -3.156 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.731 1.650 -2.685 1.00 0.00 H new ATOM 190 N CYS A 14 -1.309 -1.427 -1.440 1.00 0.00 N ATOM 191 CA CYS A 14 0.175 -1.503 -1.545 1.00 0.00 C ATOM 192 C CYS A 14 0.573 -1.736 -3.003 1.00 0.00 C ATOM 193 O CYS A 14 1.677 -1.433 -3.412 1.00 0.00 O ATOM 194 CB CYS A 14 0.689 -2.660 -0.685 1.00 0.00 C ATOM 195 SG CYS A 14 0.435 -2.271 1.064 1.00 0.00 S ATOM 0 H CYS A 14 -1.752 -2.219 -0.974 1.00 0.00 H new ATOM 0 HA CYS A 14 0.612 -0.568 -1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.165 -3.580 -0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.748 -2.830 -0.881 1.00 0.00 H new ATOM 200 N GLY A 15 -0.318 -2.271 -3.792 1.00 0.00 N ATOM 201 CA GLY A 15 0.011 -2.527 -5.224 1.00 0.00 C ATOM 202 C GLY A 15 -0.737 -3.770 -5.708 1.00 0.00 C ATOM 203 O GLY A 15 -1.951 -3.798 -5.748 1.00 0.00 O ATOM 0 H GLY A 15 -1.259 -2.542 -3.508 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.265 -1.665 -5.831 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.085 -2.668 -5.341 1.00 0.00 H new ATOM 207 N ASN A 16 -0.023 -4.799 -6.075 1.00 0.00 N ATOM 208 CA ASN A 16 -0.695 -6.042 -6.546 1.00 0.00 C ATOM 209 C ASN A 16 -1.004 -6.941 -5.347 1.00 0.00 C ATOM 210 O ASN A 16 -1.389 -8.083 -5.499 1.00 0.00 O ATOM 211 CB ASN A 16 0.227 -6.783 -7.516 1.00 0.00 C ATOM 212 CG ASN A 16 0.490 -5.908 -8.742 1.00 0.00 C ATOM 213 OD1 ASN A 16 -0.238 -4.969 -9.000 1.00 0.00 O ATOM 214 ND2 ASN A 16 1.506 -6.176 -9.515 1.00 0.00 N ATOM 0 H ASN A 16 0.996 -4.832 -6.069 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.624 -5.783 -7.054 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.168 -7.029 -7.023 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.229 -7.725 -7.820 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.689 -5.598 -10.335 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.117 -6.964 -9.299 1.00 0.00 H new ATOM 221 N ILE A 17 -0.838 -6.434 -4.156 1.00 0.00 N ATOM 222 CA ILE A 17 -1.114 -7.261 -2.949 1.00 0.00 C ATOM 223 C ILE A 17 -2.469 -6.866 -2.358 1.00 0.00 C ATOM 224 O ILE A 17 -2.808 -5.701 -2.284 1.00 0.00 O ATOM 225 CB ILE A 17 -0.016 -7.029 -1.909 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.346 -7.003 -2.606 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.040 -8.159 -0.879 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.455 -6.932 -1.555 1.00 0.00 C ATOM 0 H ILE A 17 -0.523 -5.482 -3.967 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.133 -8.315 -3.228 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.187 -6.077 -1.406 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.469 -7.895 -3.220 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.408 -6.144 -3.274 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.742 -7.993 -0.139 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.011 -8.179 -0.383 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.131 -9.112 -1.380 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.426 -6.913 -2.051 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.334 -6.027 -0.959 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.396 -7.805 -0.905 1.00 0.00 H new ATOM 240 N THR A 18 -3.246 -7.825 -1.937 1.00 0.00 N ATOM 241 CA THR A 18 -4.574 -7.502 -1.342 1.00 0.00 C ATOM 242 C THR A 18 -4.378 -6.925 0.061 1.00 0.00 C ATOM 243 O THR A 18 -4.283 -7.648 1.032 1.00 0.00 O ATOM 244 CB THR A 18 -5.418 -8.776 -1.257 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.492 -9.379 -2.542 1.00 0.00 O ATOM 246 CG2 THR A 18 -6.826 -8.426 -0.774 1.00 0.00 C ATOM 0 H THR A 18 -3.019 -8.819 -1.979 1.00 0.00 H new ATOM 0 HA THR A 18 -5.084 -6.769 -1.968 1.00 0.00 H new ATOM 0 HB THR A 18 -4.958 -9.471 -0.555 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.031 -10.196 -2.489 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.426 -9.334 -0.714 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.768 -7.963 0.211 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.289 -7.731 -1.475 1.00 0.00 H new ATOM 254 N LYS A 19 -4.316 -5.627 0.176 1.00 0.00 N ATOM 255 CA LYS A 19 -4.119 -5.006 1.515 1.00 0.00 C ATOM 256 C LYS A 19 -4.287 -3.490 1.404 1.00 0.00 C ATOM 257 O LYS A 19 -3.942 -2.889 0.406 1.00 0.00 O ATOM 258 CB LYS A 19 -2.713 -5.327 2.024 1.00 0.00 C ATOM 259 CG LYS A 19 -2.596 -4.920 3.495 1.00 0.00 C ATOM 260 CD LYS A 19 -1.119 -4.823 3.882 1.00 0.00 C ATOM 261 CE LYS A 19 -0.484 -6.214 3.830 1.00 0.00 C ATOM 262 NZ LYS A 19 -1.340 -7.178 4.578 1.00 0.00 N ATOM 0 H LYS A 19 -4.393 -4.970 -0.600 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.857 -5.403 2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.509 -6.392 1.913 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.970 -4.797 1.429 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.089 -3.962 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.101 -5.651 4.127 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.598 -4.148 3.203 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.022 -4.405 4.884 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.373 -6.537 2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.516 -6.186 4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.773 -8.006 4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.716 -6.718 5.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.129 -7.484 3.973 1.00 0.00 H new ATOM 276 N CYS A 20 -4.815 -2.864 2.420 1.00 0.00 N ATOM 277 CA CYS A 20 -5.001 -1.388 2.372 1.00 0.00 C ATOM 278 C CYS A 20 -4.554 -0.783 3.705 1.00 0.00 C ATOM 279 O CYS A 20 -4.769 -1.349 4.758 1.00 0.00 O ATOM 280 CB CYS A 20 -6.475 -1.067 2.114 1.00 0.00 C ATOM 281 SG CYS A 20 -6.937 -1.648 0.463 1.00 0.00 S ATOM 0 H CYS A 20 -5.126 -3.312 3.282 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.402 -0.964 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.100 -1.545 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.644 0.007 2.194 1.00 0.00 H new ATOM 286 N LEU A 21 -3.936 0.365 3.668 1.00 0.00 N ATOM 287 CA LEU A 21 -3.474 1.005 4.932 1.00 0.00 C ATOM 288 C LEU A 21 -3.736 2.511 4.863 1.00 0.00 C ATOM 289 O LEU A 21 -3.718 3.105 3.803 1.00 0.00 O ATOM 290 CB LEU A 21 -1.976 0.753 5.113 1.00 0.00 C ATOM 291 CG LEU A 21 -1.735 -0.736 5.365 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.232 -1.019 5.354 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.315 -1.122 6.727 1.00 0.00 C ATOM 0 H LEU A 21 -3.731 0.888 2.817 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.017 0.580 5.776 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.433 1.075 4.225 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.596 1.340 5.949 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.221 -1.320 4.583 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.060 -2.080 5.534 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.183 -0.743 4.385 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.254 -0.435 6.136 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.144 -2.183 6.908 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.829 -0.538 7.508 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.386 -0.920 6.737 1.00 0.00 H new ATOM 305 N PRO A 22 -3.977 3.120 5.992 1.00 0.00 N ATOM 306 CA PRO A 22 -4.252 4.584 6.077 1.00 0.00 C ATOM 307 C PRO A 22 -3.064 5.425 5.600 1.00 0.00 C ATOM 308 O PRO A 22 -1.927 4.998 5.654 1.00 0.00 O ATOM 309 CB PRO A 22 -4.540 4.827 7.579 1.00 0.00 C ATOM 310 CG PRO A 22 -3.969 3.646 8.292 1.00 0.00 C ATOM 311 CD PRO A 22 -4.015 2.475 7.311 1.00 0.00 C ATOM 0 HA PRO A 22 -5.081 4.879 5.433 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.079 5.753 7.922 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.610 4.917 7.764 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.945 3.844 8.610 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.544 3.421 9.190 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.169 1.802 7.452 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.920 1.881 7.440 1.00 0.00 H new ATOM 319 N GLN A 23 -3.318 6.616 5.133 1.00 0.00 N ATOM 320 CA GLN A 23 -2.206 7.481 4.648 1.00 0.00 C ATOM 321 C GLN A 23 -1.189 7.685 5.773 1.00 0.00 C ATOM 322 O GLN A 23 -0.042 8.004 5.535 1.00 0.00 O ATOM 323 CB GLN A 23 -2.766 8.837 4.212 1.00 0.00 C ATOM 324 CG GLN A 23 -3.696 8.644 3.012 1.00 0.00 C ATOM 325 CD GLN A 23 -4.300 9.992 2.614 1.00 0.00 C ATOM 326 OE1 GLN A 23 -4.278 10.932 3.383 1.00 0.00 O ATOM 327 NE2 GLN A 23 -4.843 10.126 1.435 1.00 0.00 N ATOM 0 H GLN A 23 -4.249 7.028 5.066 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.717 7.002 3.800 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.309 9.300 5.036 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.951 9.511 3.949 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.143 8.219 2.174 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.488 7.938 3.262 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.861 9.337 0.789 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.249 11.020 1.159 1.00 0.00 H new ATOM 336 N LEU A 24 -1.603 7.504 6.998 1.00 0.00 N ATOM 337 CA LEU A 24 -0.662 7.699 8.137 1.00 0.00 C ATOM 338 C LEU A 24 0.550 6.784 7.960 1.00 0.00 C ATOM 339 O LEU A 24 1.667 7.149 8.269 1.00 0.00 O ATOM 340 CB LEU A 24 -1.373 7.357 9.449 1.00 0.00 C ATOM 341 CG LEU A 24 -0.815 8.229 10.574 1.00 0.00 C ATOM 342 CD1 LEU A 24 -1.515 7.877 11.888 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.688 7.976 10.717 1.00 0.00 C ATOM 0 H LEU A 24 -2.550 7.230 7.259 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.332 8.737 8.162 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.446 7.520 9.347 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.232 6.303 9.687 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.988 9.279 10.339 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.117 8.499 12.690 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.586 8.054 11.789 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.341 6.827 12.123 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.087 8.597 11.519 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.859 6.926 10.952 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.189 8.225 9.782 1.00 0.00 H new ATOM 355 N LEU A 25 0.340 5.594 7.466 1.00 0.00 N ATOM 356 CA LEU A 25 1.478 4.649 7.289 1.00 0.00 C ATOM 357 C LEU A 25 2.056 4.803 5.880 1.00 0.00 C ATOM 358 O LEU A 25 2.931 4.064 5.474 1.00 0.00 O ATOM 359 CB LEU A 25 0.985 3.213 7.484 1.00 0.00 C ATOM 360 CG LEU A 25 0.237 3.107 8.813 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.230 1.665 9.023 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.170 3.511 9.956 1.00 0.00 C ATOM 0 H LEU A 25 -0.570 5.236 7.178 1.00 0.00 H new ATOM 0 HA LEU A 25 2.251 4.871 8.025 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.329 2.928 6.662 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.829 2.523 7.473 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.628 3.770 8.797 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.763 1.590 9.971 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.894 1.375 8.209 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.634 1.001 9.039 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.638 3.436 10.904 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.035 2.847 9.972 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.504 4.538 9.808 1.00 0.00 H new ATOM 374 N HIS A 26 1.574 5.757 5.131 1.00 0.00 N ATOM 375 CA HIS A 26 2.098 5.955 3.751 1.00 0.00 C ATOM 376 C HIS A 26 3.425 6.715 3.812 1.00 0.00 C ATOM 377 O HIS A 26 3.497 7.816 4.319 1.00 0.00 O ATOM 378 CB HIS A 26 1.087 6.762 2.932 1.00 0.00 C ATOM 379 CG HIS A 26 1.661 7.054 1.573 1.00 0.00 C ATOM 380 ND1 HIS A 26 1.869 8.350 1.120 1.00 0.00 N ATOM 381 CD2 HIS A 26 2.078 6.230 0.556 1.00 0.00 C ATOM 382 CE1 HIS A 26 2.389 8.268 -0.119 1.00 0.00 C ATOM 383 NE2 HIS A 26 2.535 6.999 -0.507 1.00 0.00 N ATOM 0 H HIS A 26 0.841 6.407 5.415 1.00 0.00 H new ATOM 0 HA HIS A 26 2.256 4.984 3.281 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.156 6.205 2.833 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.848 7.693 3.445 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.054 5.151 0.579 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.655 9.122 -0.724 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.904 6.664 -1.397 1.00 0.00 H new ATOM 392 N CYS A 27 4.475 6.134 3.301 1.00 0.00 N ATOM 393 CA CYS A 27 5.794 6.826 3.325 1.00 0.00 C ATOM 394 C CYS A 27 6.103 7.283 4.752 1.00 0.00 C ATOM 395 O CYS A 27 6.712 8.312 4.965 1.00 0.00 O ATOM 396 CB CYS A 27 5.750 8.041 2.397 1.00 0.00 C ATOM 397 SG CYS A 27 5.385 7.498 0.709 1.00 0.00 S ATOM 0 H CYS A 27 4.477 5.210 2.868 1.00 0.00 H new ATOM 0 HA CYS A 27 6.571 6.140 2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.990 8.744 2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.705 8.567 2.423 1.00 0.00 H new ATOM 402 N ASN A 28 5.687 6.528 5.730 1.00 0.00 N ATOM 403 CA ASN A 28 5.960 6.918 7.142 1.00 0.00 C ATOM 404 C ASN A 28 7.289 6.307 7.591 1.00 0.00 C ATOM 405 O ASN A 28 7.671 6.405 8.740 1.00 0.00 O ATOM 406 CB ASN A 28 4.833 6.406 8.040 1.00 0.00 C ATOM 407 CG ASN A 28 4.893 4.879 8.115 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.529 4.244 7.297 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.254 4.258 9.069 1.00 0.00 N ATOM 0 H ASN A 28 5.169 5.657 5.613 1.00 0.00 H new ATOM 0 HA ASN A 28 6.016 8.004 7.215 1.00 0.00 H new ATOM 0 HB2 ASN A 28 4.927 6.834 9.038 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.867 6.724 7.646 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.289 3.240 9.128 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.720 4.791 9.756 1.00 0.00 H new ATOM 416 N GLY A 29 7.997 5.679 6.693 1.00 0.00 N ATOM 417 CA GLY A 29 9.305 5.070 7.066 1.00 0.00 C ATOM 418 C GLY A 29 9.065 3.828 7.928 1.00 0.00 C ATOM 419 O GLY A 29 9.790 3.562 8.866 1.00 0.00 O ATOM 0 H GLY A 29 7.726 5.561 5.717 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.861 4.800 6.168 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.912 5.792 7.612 1.00 0.00 H new ATOM 423 N VAL A 30 8.053 3.066 7.618 1.00 0.00 N ATOM 424 CA VAL A 30 7.769 1.842 8.418 1.00 0.00 C ATOM 425 C VAL A 30 7.434 0.682 7.479 1.00 0.00 C ATOM 426 O VAL A 30 6.734 0.847 6.500 1.00 0.00 O ATOM 427 CB VAL A 30 6.583 2.105 9.348 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.395 0.913 10.288 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.854 3.365 10.173 1.00 0.00 C ATOM 0 H VAL A 30 7.410 3.238 6.845 1.00 0.00 H new ATOM 0 HA VAL A 30 8.647 1.585 9.011 1.00 0.00 H new ATOM 0 HB VAL A 30 5.680 2.244 8.754 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.550 1.101 10.950 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.203 0.014 9.702 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.298 0.773 10.883 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.010 3.554 10.836 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.757 3.224 10.766 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.988 4.216 9.505 1.00 0.00 H new ATOM 439 N ASP A 31 7.929 -0.490 7.769 1.00 0.00 N ATOM 440 CA ASP A 31 7.633 -1.660 6.895 1.00 0.00 C ATOM 441 C ASP A 31 6.237 -2.196 7.216 1.00 0.00 C ATOM 442 O ASP A 31 5.941 -2.550 8.340 1.00 0.00 O ATOM 443 CB ASP A 31 8.671 -2.757 7.144 1.00 0.00 C ATOM 444 CG ASP A 31 10.052 -2.260 6.716 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.112 -1.259 6.021 1.00 0.00 O ATOM 446 OD2 ASP A 31 11.028 -2.888 7.091 1.00 0.00 O ATOM 0 H ASP A 31 8.525 -0.688 8.573 1.00 0.00 H new ATOM 0 HA ASP A 31 7.672 -1.353 5.850 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.682 -3.029 8.199 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.407 -3.655 6.586 1.00 0.00 H new ATOM 451 N ASP A 32 5.377 -2.260 6.238 1.00 0.00 N ATOM 452 CA ASP A 32 4.000 -2.772 6.487 1.00 0.00 C ATOM 453 C ASP A 32 3.505 -3.528 5.253 1.00 0.00 C ATOM 454 O ASP A 32 3.068 -4.659 5.339 1.00 0.00 O ATOM 455 CB ASP A 32 3.063 -1.597 6.773 1.00 0.00 C ATOM 456 CG ASP A 32 3.481 -0.392 5.928 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.732 -0.580 4.749 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.543 0.697 6.475 1.00 0.00 O ATOM 0 H ASP A 32 5.568 -1.980 5.276 1.00 0.00 H new ATOM 0 HA ASP A 32 4.013 -3.445 7.345 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.034 -1.875 6.545 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.097 -1.341 7.832 1.00 0.00 H new ATOM 463 N CYS A 33 3.572 -2.915 4.103 1.00 0.00 N ATOM 464 CA CYS A 33 3.111 -3.601 2.864 1.00 0.00 C ATOM 465 C CYS A 33 3.881 -4.914 2.689 1.00 0.00 C ATOM 466 O CYS A 33 3.399 -5.852 2.085 1.00 0.00 O ATOM 467 CB CYS A 33 3.370 -2.700 1.655 1.00 0.00 C ATOM 468 SG CYS A 33 2.151 -1.364 1.624 1.00 0.00 S ATOM 0 H CYS A 33 3.926 -1.968 3.968 1.00 0.00 H new ATOM 0 HA CYS A 33 2.044 -3.810 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.377 -2.286 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.311 -3.282 0.735 1.00 0.00 H new ATOM 473 N GLY A 34 5.075 -4.985 3.208 1.00 0.00 N ATOM 474 CA GLY A 34 5.877 -6.233 3.066 1.00 0.00 C ATOM 475 C GLY A 34 6.797 -6.116 1.849 1.00 0.00 C ATOM 476 O GLY A 34 7.984 -6.362 1.930 1.00 0.00 O ATOM 0 H GLY A 34 5.531 -4.233 3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.468 -6.402 3.966 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.215 -7.092 2.953 1.00 0.00 H new ATOM 480 N ASN A 35 6.259 -5.740 0.721 1.00 0.00 N ATOM 481 CA ASN A 35 7.104 -5.602 -0.499 1.00 0.00 C ATOM 482 C ASN A 35 7.728 -4.206 -0.531 1.00 0.00 C ATOM 483 O ASN A 35 8.329 -3.806 -1.508 1.00 0.00 O ATOM 484 CB ASN A 35 6.240 -5.804 -1.745 1.00 0.00 C ATOM 485 CG ASN A 35 5.223 -4.666 -1.851 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.184 -3.790 -1.010 1.00 0.00 O ATOM 487 ND2 ASN A 35 4.393 -4.640 -2.858 1.00 0.00 N ATOM 0 H ASN A 35 5.271 -5.522 0.592 1.00 0.00 H new ATOM 0 HA ASN A 35 7.894 -6.353 -0.481 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.868 -5.829 -2.636 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.724 -6.763 -1.691 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.712 -3.885 -2.938 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.425 -5.375 -3.564 1.00 0.00 H new ATOM 494 N GLN A 36 7.589 -3.460 0.531 1.00 0.00 N ATOM 495 CA GLN A 36 8.176 -2.091 0.563 1.00 0.00 C ATOM 496 C GLN A 36 7.694 -1.303 -0.656 1.00 0.00 C ATOM 497 O GLN A 36 8.404 -0.475 -1.192 1.00 0.00 O ATOM 498 CB GLN A 36 9.703 -2.190 0.535 1.00 0.00 C ATOM 499 CG GLN A 36 10.185 -2.997 1.744 1.00 0.00 C ATOM 500 CD GLN A 36 11.714 -2.994 1.782 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.321 -2.025 2.192 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.367 -4.046 1.369 1.00 0.00 N ATOM 0 H GLN A 36 7.094 -3.740 1.378 1.00 0.00 H new ATOM 0 HA GLN A 36 7.862 -1.581 1.474 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.030 -2.668 -0.388 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.143 -1.193 0.551 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.787 -2.568 2.663 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.814 -4.020 1.683 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.858 -4.860 1.025 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.387 -4.054 1.391 1.00 0.00 H new ATOM 511 N ALA A 37 6.492 -1.552 -1.097 1.00 0.00 N ATOM 512 CA ALA A 37 5.962 -0.810 -2.277 1.00 0.00 C ATOM 513 C ALA A 37 5.580 0.611 -1.856 1.00 0.00 C ATOM 514 O ALA A 37 5.824 1.565 -2.567 1.00 0.00 O ATOM 515 CB ALA A 37 4.727 -1.531 -2.819 1.00 0.00 C ATOM 0 H ALA A 37 5.854 -2.237 -0.692 1.00 0.00 H new ATOM 0 HA ALA A 37 6.727 -0.766 -3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.339 -0.989 -3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.999 -2.543 -3.118 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.962 -1.575 -2.044 1.00 0.00 H new ATOM 521 N ASP A 38 4.982 0.759 -0.706 1.00 0.00 N ATOM 522 CA ASP A 38 4.585 2.118 -0.242 1.00 0.00 C ATOM 523 C ASP A 38 5.838 2.971 -0.030 1.00 0.00 C ATOM 524 O ASP A 38 5.821 4.172 -0.213 1.00 0.00 O ATOM 525 CB ASP A 38 3.817 2.003 1.076 1.00 0.00 C ATOM 526 CG ASP A 38 4.638 1.187 2.076 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.638 0.621 1.668 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.251 1.141 3.232 1.00 0.00 O ATOM 0 H ASP A 38 4.751 -0.002 -0.068 1.00 0.00 H new ATOM 0 HA ASP A 38 3.949 2.587 -0.993 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.615 2.995 1.479 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.852 1.525 0.906 1.00 0.00 H new ATOM 533 N GLU A 39 6.925 2.360 0.354 1.00 0.00 N ATOM 534 CA GLU A 39 8.177 3.136 0.577 1.00 0.00 C ATOM 535 C GLU A 39 9.017 3.128 -0.702 1.00 0.00 C ATOM 536 O GLU A 39 10.196 3.418 -0.684 1.00 0.00 O ATOM 537 CB GLU A 39 8.976 2.499 1.716 1.00 0.00 C ATOM 538 CG GLU A 39 8.127 2.479 2.988 1.00 0.00 C ATOM 539 CD GLU A 39 7.811 3.914 3.414 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.549 4.804 3.022 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.836 4.099 4.123 1.00 0.00 O ATOM 0 H GLU A 39 7.000 1.357 0.523 1.00 0.00 H new ATOM 0 HA GLU A 39 7.925 4.163 0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.269 1.484 1.446 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.894 3.060 1.888 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.203 1.929 2.812 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.660 1.961 3.785 1.00 0.00 H new ATOM 548 N ASP A 40 8.418 2.796 -1.814 1.00 0.00 N ATOM 549 CA ASP A 40 9.185 2.763 -3.091 1.00 0.00 C ATOM 550 C ASP A 40 9.286 4.178 -3.662 1.00 0.00 C ATOM 551 O ASP A 40 8.304 4.762 -4.077 1.00 0.00 O ATOM 552 CB ASP A 40 8.466 1.858 -4.093 1.00 0.00 C ATOM 553 CG ASP A 40 9.320 1.713 -5.354 1.00 0.00 C ATOM 554 OD1 ASP A 40 10.435 2.208 -5.351 1.00 0.00 O ATOM 555 OD2 ASP A 40 8.844 1.108 -6.302 1.00 0.00 O ATOM 0 H ASP A 40 7.432 2.547 -1.893 1.00 0.00 H new ATOM 0 HA ASP A 40 10.186 2.375 -2.904 1.00 0.00 H new ATOM 0 HB2 ASP A 40 8.284 0.879 -3.650 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.493 2.279 -4.346 1.00 0.00 H new ATOM 560 N ASN A 41 10.466 4.735 -3.688 1.00 0.00 N ATOM 561 CA ASN A 41 10.630 6.107 -4.248 1.00 0.00 C ATOM 562 C ASN A 41 9.457 6.983 -3.803 1.00 0.00 C ATOM 563 O ASN A 41 8.744 7.543 -4.613 1.00 0.00 O ATOM 564 CB ASN A 41 10.660 6.034 -5.776 1.00 0.00 C ATOM 565 CG ASN A 41 9.302 5.556 -6.293 1.00 0.00 C ATOM 566 OD1 ASN A 41 9.019 4.374 -6.287 1.00 0.00 O ATOM 567 ND2 ASN A 41 8.444 6.431 -6.741 1.00 0.00 N ATOM 0 H ASN A 41 11.323 4.300 -3.346 1.00 0.00 H new ATOM 0 HA ASN A 41 11.564 6.538 -3.886 1.00 0.00 H new ATOM 0 HB2 ASN A 41 10.895 7.014 -6.193 1.00 0.00 H new ATOM 0 HB3 ASN A 41 11.445 5.352 -6.102 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.535 6.123 -7.087 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.682 7.423 -6.746 1.00 0.00 H new ATOM 574 N CYS A 42 9.248 7.105 -2.520 1.00 0.00 N ATOM 575 CA CYS A 42 8.128 7.951 -2.024 1.00 0.00 C ATOM 576 C CYS A 42 8.308 9.383 -2.531 1.00 0.00 C ATOM 577 O CYS A 42 7.349 10.088 -2.780 1.00 0.00 O ATOM 578 CB CYS A 42 8.124 7.947 -0.494 1.00 0.00 C ATOM 579 SG CYS A 42 7.086 6.591 0.104 1.00 0.00 S ATOM 0 H CYS A 42 9.806 6.654 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 42 7.182 7.553 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.141 7.834 -0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.749 8.899 -0.118 1.00 0.00 H new ATOM 584 N GLY A 43 9.527 9.820 -2.684 1.00 0.00 N ATOM 585 CA GLY A 43 9.766 11.207 -3.174 1.00 0.00 C ATOM 586 C GLY A 43 9.589 12.196 -2.021 1.00 0.00 C ATOM 587 O GLY A 43 10.388 12.150 -1.100 1.00 0.00 O ATOM 588 OXT GLY A 43 8.657 12.981 -2.077 1.00 0.00 O ATOM 0 H GLY A 43 10.368 9.277 -2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.772 11.290 -3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.071 11.444 -3.980 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 5.080 2.530 5.311 1.00 0.00 CA