USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=9 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 Set 1.1: A 26 HIS : no HE2:sc= -4.82! C(o=-12!,f=-20!) USER MOD Set 1.2: A 41 ASN : amide:sc= -7.27! C(o=-12!,f=-13!) USER MOD Set 2.1: A 2 SER OG : rot 180:sc= -0.117 USER MOD Set 2.2: A 3 GLN : amide:sc= 0 X(o=-0.12,f=-0.12) USER MOD Single : A 1 GLY N :NH3+ -162:sc= -1.35! (180deg=-1.5!) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= -0.0461 (180deg=-0.535) 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=-0.00492 K(o=-0.0049,f=-1.6!) USER MOD Single : A 18 THR OG1 : rot -62:sc= 1.21 USER MOD Single : A 19 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00052) USER MOD Single : A 23 GLN :FLIP amide:sc= -6.45! C(o=-7.4!,f=-6.5!) USER MOD Single : A 28 ASN : amide:sc= -6.72! C(o=-6.7!,f=-12!) USER MOD Single : A 35 ASN : amide:sc= -3.63! C(o=-3.6!,f=-16!) USER MOD Single : A 36 GLN : amide:sc=-0.00154 K(o=-0.0015,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.176 1.166 -7.402 1.00 0.00 N ATOM 2 CA GLY A 1 -8.659 2.104 -8.493 1.00 0.00 C ATOM 3 C GLY A 1 -7.656 1.602 -9.475 1.00 0.00 C ATOM 4 O GLY A 1 -7.601 2.050 -10.603 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.060 1.546 -7.007 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.355 0.226 -7.809 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.466 1.087 -6.647 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.522 2.456 -9.058 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.226 2.973 -7.999 1.00 0.00 H new ATOM 10 N SER A 2 -6.841 0.665 -9.078 1.00 0.00 N ATOM 11 CA SER A 2 -5.818 0.121 -10.016 1.00 0.00 C ATOM 12 C SER A 2 -6.514 -0.509 -11.223 1.00 0.00 C ATOM 13 O SER A 2 -6.085 -0.357 -12.349 1.00 0.00 O ATOM 14 CB SER A 2 -4.982 -0.939 -9.298 1.00 0.00 C ATOM 15 OG SER A 2 -5.794 -2.073 -9.028 1.00 0.00 O ATOM 0 H SER A 2 -6.838 0.252 -8.145 1.00 0.00 H new ATOM 0 HA SER A 2 -5.169 0.929 -10.354 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.130 -1.226 -9.914 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.581 -0.535 -8.369 1.00 0.00 H new ATOM 0 HG SER A 2 -5.261 -2.755 -8.569 1.00 0.00 H new ATOM 21 N GLN A 3 -7.588 -1.216 -10.997 1.00 0.00 N ATOM 22 CA GLN A 3 -8.312 -1.854 -12.133 1.00 0.00 C ATOM 23 C GLN A 3 -9.625 -2.455 -11.626 1.00 0.00 C ATOM 24 O GLN A 3 -10.685 -2.192 -12.157 1.00 0.00 O ATOM 25 CB GLN A 3 -7.443 -2.959 -12.736 1.00 0.00 C ATOM 26 CG GLN A 3 -7.139 -4.010 -11.666 1.00 0.00 C ATOM 27 CD GLN A 3 -5.890 -4.798 -12.065 1.00 0.00 C ATOM 28 OE1 GLN A 3 -5.851 -5.407 -13.115 1.00 0.00 O ATOM 29 NE2 GLN A 3 -4.859 -4.812 -11.265 1.00 0.00 N ATOM 0 H GLN A 3 -7.995 -1.379 -10.076 1.00 0.00 H new ATOM 0 HA GLN A 3 -8.526 -1.105 -12.895 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.957 -3.421 -13.579 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -6.515 -2.537 -13.121 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -6.985 -3.528 -10.701 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.987 -4.685 -11.553 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.891 -4.301 -10.383 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.021 -5.334 -11.522 1.00 0.00 H new ATOM 38 N ASP A 4 -9.562 -3.263 -10.603 1.00 0.00 N ATOM 39 CA ASP A 4 -10.807 -3.882 -10.065 1.00 0.00 C ATOM 40 C ASP A 4 -10.747 -3.900 -8.536 1.00 0.00 C ATOM 41 O ASP A 4 -11.586 -4.485 -7.880 1.00 0.00 O ATOM 42 CB ASP A 4 -10.930 -5.315 -10.588 1.00 0.00 C ATOM 43 CG ASP A 4 -11.213 -5.287 -12.091 1.00 0.00 C ATOM 44 OD1 ASP A 4 -11.695 -4.272 -12.565 1.00 0.00 O ATOM 45 OD2 ASP A 4 -10.942 -6.282 -12.743 1.00 0.00 O ATOM 0 H ASP A 4 -8.703 -3.521 -10.117 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.671 -3.302 -10.388 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.010 -5.866 -10.391 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.732 -5.836 -10.066 1.00 0.00 H new ATOM 50 N VAL A 5 -9.762 -3.264 -7.964 1.00 0.00 N ATOM 51 CA VAL A 5 -9.649 -3.247 -6.477 1.00 0.00 C ATOM 52 C VAL A 5 -10.254 -1.951 -5.934 1.00 0.00 C ATOM 53 O VAL A 5 -10.051 -0.884 -6.478 1.00 0.00 O ATOM 54 CB VAL A 5 -8.175 -3.329 -6.077 1.00 0.00 C ATOM 55 CG1 VAL A 5 -8.062 -3.396 -4.553 1.00 0.00 C ATOM 56 CG2 VAL A 5 -7.550 -4.585 -6.690 1.00 0.00 C ATOM 0 H VAL A 5 -9.031 -2.755 -8.461 1.00 0.00 H new ATOM 0 HA VAL A 5 -10.186 -4.100 -6.062 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.650 -2.446 -6.441 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -7.011 -3.454 -4.268 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.507 -2.503 -4.116 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.587 -4.279 -4.188 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.499 -4.645 -6.406 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.075 -5.468 -6.325 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.630 -4.538 -7.776 1.00 0.00 H new ATOM 66 N LYS A 6 -10.995 -2.036 -4.863 1.00 0.00 N ATOM 67 CA LYS A 6 -11.613 -0.808 -4.286 1.00 0.00 C ATOM 68 C LYS A 6 -11.446 -0.820 -2.765 1.00 0.00 C ATOM 69 O LYS A 6 -11.748 -1.795 -2.105 1.00 0.00 O ATOM 70 CB LYS A 6 -13.101 -0.773 -4.635 1.00 0.00 C ATOM 71 CG LYS A 6 -13.703 0.557 -4.176 1.00 0.00 C ATOM 72 CD LYS A 6 -15.202 0.573 -4.482 1.00 0.00 C ATOM 73 CE LYS A 6 -15.773 1.958 -4.169 1.00 0.00 C ATOM 74 NZ LYS A 6 -15.505 2.295 -2.742 1.00 0.00 N ATOM 0 H LYS A 6 -11.199 -2.901 -4.363 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.123 0.074 -4.699 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -13.236 -0.894 -5.710 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.618 -1.603 -4.154 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.538 0.693 -3.107 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.209 1.386 -4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.373 0.326 -5.530 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.713 -0.185 -3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -15.321 2.705 -4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -16.846 1.973 -4.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -16.123 3.079 -2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.695 1.463 -2.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.510 2.579 -2.633 1.00 0.00 H new ATOM 88 N CYS A 7 -10.967 0.255 -2.202 1.00 0.00 N ATOM 89 CA CYS A 7 -10.782 0.304 -0.725 1.00 0.00 C ATOM 90 C CYS A 7 -11.533 1.515 -0.160 1.00 0.00 C ATOM 91 O CYS A 7 -11.958 2.390 -0.889 1.00 0.00 O ATOM 92 CB CYS A 7 -9.290 0.403 -0.400 1.00 0.00 C ATOM 93 SG CYS A 7 -8.500 -1.197 -0.704 1.00 0.00 S ATOM 0 H CYS A 7 -10.696 1.102 -2.702 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.181 -0.603 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.823 1.174 -1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.152 0.697 0.640 1.00 0.00 H new ATOM 98 N SER A 8 -11.708 1.566 1.132 1.00 0.00 N ATOM 99 CA SER A 8 -12.439 2.713 1.740 1.00 0.00 C ATOM 100 C SER A 8 -11.754 4.023 1.343 1.00 0.00 C ATOM 101 O SER A 8 -10.624 4.035 0.899 1.00 0.00 O ATOM 102 CB SER A 8 -12.428 2.574 3.263 1.00 0.00 C ATOM 103 OG SER A 8 -13.074 1.362 3.628 1.00 0.00 O ATOM 0 H SER A 8 -11.376 0.863 1.793 1.00 0.00 H new ATOM 0 HA SER A 8 -13.469 2.718 1.382 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.403 2.579 3.633 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.936 3.423 3.721 1.00 0.00 H new ATOM 0 HG SER A 8 -13.067 1.269 4.604 1.00 0.00 H new ATOM 109 N LEU A 9 -12.432 5.128 1.500 1.00 0.00 N ATOM 110 CA LEU A 9 -11.820 6.435 1.130 1.00 0.00 C ATOM 111 C LEU A 9 -10.687 6.763 2.104 1.00 0.00 C ATOM 112 O LEU A 9 -10.793 6.536 3.293 1.00 0.00 O ATOM 113 CB LEU A 9 -12.884 7.533 1.197 1.00 0.00 C ATOM 114 CG LEU A 9 -12.290 8.851 0.696 1.00 0.00 C ATOM 115 CD1 LEU A 9 -11.987 8.739 -0.799 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.295 9.982 0.927 1.00 0.00 C ATOM 0 H LEU A 9 -13.382 5.181 1.868 1.00 0.00 H new ATOM 0 HA LEU A 9 -11.422 6.375 0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -13.746 7.256 0.590 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -13.239 7.648 2.221 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.369 9.064 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.564 9.678 -1.156 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.273 7.933 -0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.908 8.527 -1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.873 10.922 0.571 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.215 9.768 0.383 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.513 10.063 1.992 1.00 0.00 H new ATOM 128 N GLY A 10 -9.602 7.293 1.610 1.00 0.00 N ATOM 129 CA GLY A 10 -8.460 7.628 2.510 1.00 0.00 C ATOM 130 C GLY A 10 -7.516 6.429 2.602 1.00 0.00 C ATOM 131 O GLY A 10 -6.567 6.431 3.362 1.00 0.00 O ATOM 0 H GLY A 10 -9.456 7.509 0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.925 8.497 2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.829 7.891 3.501 1.00 0.00 H new ATOM 135 N TYR A 11 -7.766 5.403 1.836 1.00 0.00 N ATOM 136 CA TYR A 11 -6.880 4.205 1.881 1.00 0.00 C ATOM 137 C TYR A 11 -6.438 3.844 0.461 1.00 0.00 C ATOM 138 O TYR A 11 -7.114 4.138 -0.504 1.00 0.00 O ATOM 139 CB TYR A 11 -7.644 3.029 2.492 1.00 0.00 C ATOM 140 CG TYR A 11 -8.114 3.398 3.878 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.331 4.071 4.048 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.335 3.067 4.993 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.767 4.412 5.334 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.772 3.410 6.278 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.988 4.082 6.449 1.00 0.00 C ATOM 146 OH TYR A 11 -9.418 4.420 7.715 1.00 0.00 O ATOM 0 H TYR A 11 -8.545 5.342 1.181 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.003 4.424 2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.497 2.770 1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -7.003 2.149 2.537 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.932 4.326 3.188 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.397 2.547 4.862 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.705 4.930 5.466 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.170 3.156 7.138 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.761 4.117 8.376 1.00 0.00 H new ATOM 156 N PHE A 12 -5.306 3.209 0.327 1.00 0.00 N ATOM 157 CA PHE A 12 -4.820 2.832 -1.030 1.00 0.00 C ATOM 158 C PHE A 12 -4.115 1.475 -0.961 1.00 0.00 C ATOM 159 O PHE A 12 -3.489 1.142 0.024 1.00 0.00 O ATOM 160 CB PHE A 12 -3.838 3.892 -1.534 1.00 0.00 C ATOM 161 CG PHE A 12 -2.634 3.934 -0.624 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.742 4.492 0.656 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.409 3.417 -1.061 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.625 4.532 1.498 1.00 0.00 C ATOM 165 CE2 PHE A 12 -0.292 3.456 -0.217 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.400 4.014 1.062 1.00 0.00 C ATOM 0 H PHE A 12 -4.697 2.935 1.098 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.667 2.767 -1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.529 3.662 -2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.322 4.868 -1.560 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.687 4.891 0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.325 2.988 -2.049 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.708 4.963 2.485 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.653 3.055 -0.553 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.462 4.045 1.712 1.00 0.00 H new ATOM 176 N PRO A 13 -4.221 0.702 -2.007 1.00 0.00 N ATOM 177 CA PRO A 13 -3.581 -0.643 -2.085 1.00 0.00 C ATOM 178 C PRO A 13 -2.055 -0.554 -2.185 1.00 0.00 C ATOM 179 O PRO A 13 -1.515 0.350 -2.791 1.00 0.00 O ATOM 180 CB PRO A 13 -4.177 -1.263 -3.374 1.00 0.00 C ATOM 181 CG PRO A 13 -4.597 -0.095 -4.204 1.00 0.00 C ATOM 182 CD PRO A 13 -4.965 1.029 -3.233 1.00 0.00 C ATOM 0 HA PRO A 13 -3.774 -1.235 -1.191 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.440 -1.874 -3.896 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.024 -1.910 -3.146 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.791 0.217 -4.868 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.447 -0.355 -4.835 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.678 2.005 -3.625 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.039 1.062 -3.051 1.00 0.00 H new ATOM 190 N CYS A 14 -1.357 -1.484 -1.594 1.00 0.00 N ATOM 191 CA CYS A 14 0.130 -1.455 -1.659 1.00 0.00 C ATOM 192 C CYS A 14 0.582 -1.637 -3.110 1.00 0.00 C ATOM 193 O CYS A 14 1.653 -1.211 -3.496 1.00 0.00 O ATOM 194 CB CYS A 14 0.702 -2.587 -0.803 1.00 0.00 C ATOM 195 SG CYS A 14 0.134 -2.397 0.906 1.00 0.00 S ATOM 0 H CYS A 14 -1.753 -2.263 -1.068 1.00 0.00 H new ATOM 0 HA CYS A 14 0.490 -0.497 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.385 -3.552 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.791 -2.570 -0.840 1.00 0.00 H new ATOM 200 N GLY A 15 -0.227 -2.267 -3.918 1.00 0.00 N ATOM 201 CA GLY A 15 0.158 -2.478 -5.343 1.00 0.00 C ATOM 202 C GLY A 15 -0.400 -3.816 -5.831 1.00 0.00 C ATOM 203 O GLY A 15 -1.560 -3.928 -6.173 1.00 0.00 O ATOM 0 H GLY A 15 -1.137 -2.644 -3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.227 -1.665 -5.959 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.243 -2.467 -5.443 1.00 0.00 H new ATOM 207 N ASN A 16 0.418 -4.832 -5.865 1.00 0.00 N ATOM 208 CA ASN A 16 -0.068 -6.164 -6.324 1.00 0.00 C ATOM 209 C ASN A 16 -0.497 -6.993 -5.111 1.00 0.00 C ATOM 210 O ASN A 16 -0.756 -8.176 -5.217 1.00 0.00 O ATOM 211 CB ASN A 16 1.056 -6.890 -7.066 1.00 0.00 C ATOM 212 CG ASN A 16 1.435 -6.097 -8.319 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.682 -5.257 -8.771 1.00 0.00 O ATOM 214 ND2 ASN A 16 2.578 -6.331 -8.903 1.00 0.00 N ATOM 0 H ASN A 16 1.401 -4.798 -5.595 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.917 -6.031 -6.994 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.924 -7.000 -6.416 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.735 -7.895 -7.342 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.840 -5.809 -9.739 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.210 -7.036 -8.523 1.00 0.00 H new ATOM 221 N ILE A 17 -0.575 -6.382 -3.961 1.00 0.00 N ATOM 222 CA ILE A 17 -0.979 -7.138 -2.742 1.00 0.00 C ATOM 223 C ILE A 17 -2.397 -6.731 -2.336 1.00 0.00 C ATOM 224 O ILE A 17 -2.744 -5.566 -2.342 1.00 0.00 O ATOM 225 CB ILE A 17 -0.011 -6.820 -1.601 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.429 -6.939 -2.107 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.230 -7.808 -0.454 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.400 -6.640 -0.964 1.00 0.00 C ATOM 0 H ILE A 17 -0.377 -5.393 -3.813 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.954 -8.207 -2.953 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.190 -5.805 -1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.607 -7.942 -2.496 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.595 -6.244 -2.930 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.460 -7.581 0.359 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.255 -7.725 -0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.051 -8.823 -0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.425 -6.725 -1.326 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.228 -5.629 -0.596 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.240 -7.353 -0.155 1.00 0.00 H new ATOM 240 N THR A 18 -3.219 -7.681 -1.984 1.00 0.00 N ATOM 241 CA THR A 18 -4.612 -7.346 -1.574 1.00 0.00 C ATOM 242 C THR A 18 -4.597 -6.733 -0.173 1.00 0.00 C ATOM 243 O THR A 18 -5.163 -7.271 0.757 1.00 0.00 O ATOM 244 CB THR A 18 -5.460 -8.621 -1.564 1.00 0.00 C ATOM 245 OG1 THR A 18 -6.635 -8.400 -0.796 1.00 0.00 O ATOM 246 CG2 THR A 18 -4.655 -9.767 -0.951 1.00 0.00 C ATOM 0 H THR A 18 -2.987 -8.674 -1.963 1.00 0.00 H new ATOM 0 HA THR A 18 -5.037 -6.631 -2.279 1.00 0.00 H new ATOM 0 HB THR A 18 -5.737 -8.882 -2.586 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.387 -8.205 0.132 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.260 -10.674 -0.945 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.754 -9.936 -1.542 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.376 -9.510 0.071 1.00 0.00 H new ATOM 254 N LYS A 19 -3.954 -5.608 -0.015 1.00 0.00 N ATOM 255 CA LYS A 19 -3.902 -4.962 1.328 1.00 0.00 C ATOM 256 C LYS A 19 -3.980 -3.444 1.165 1.00 0.00 C ATOM 257 O LYS A 19 -3.283 -2.859 0.360 1.00 0.00 O ATOM 258 CB LYS A 19 -2.591 -5.335 2.022 1.00 0.00 C ATOM 259 CG LYS A 19 -2.613 -4.822 3.463 1.00 0.00 C ATOM 260 CD LYS A 19 -1.242 -5.046 4.106 1.00 0.00 C ATOM 261 CE LYS A 19 -1.343 -4.820 5.615 1.00 0.00 C ATOM 262 NZ LYS A 19 0.025 -4.748 6.199 1.00 0.00 N ATOM 0 H LYS A 19 -3.463 -5.109 -0.757 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.742 -5.306 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.457 -6.417 2.012 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.747 -4.904 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.865 -3.762 3.479 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.383 -5.341 4.033 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.894 -6.059 3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.510 -4.364 3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.886 -3.898 5.820 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.905 -5.631 6.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.043 -4.577 7.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.522 -5.646 6.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.552 -3.971 5.753 1.00 0.00 H new ATOM 276 N CYS A 20 -4.824 -2.799 1.924 1.00 0.00 N ATOM 277 CA CYS A 20 -4.945 -1.318 1.811 1.00 0.00 C ATOM 278 C CYS A 20 -4.552 -0.678 3.149 1.00 0.00 C ATOM 279 O CYS A 20 -4.837 -1.198 4.210 1.00 0.00 O ATOM 280 CB CYS A 20 -6.384 -0.951 1.443 1.00 0.00 C ATOM 281 SG CYS A 20 -6.540 -0.854 -0.358 1.00 0.00 S ATOM 0 H CYS A 20 -5.434 -3.233 2.617 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.280 -0.947 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.073 -1.697 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.654 0.004 1.894 1.00 0.00 H new ATOM 286 N LEU A 21 -3.902 0.452 3.101 1.00 0.00 N ATOM 287 CA LEU A 21 -3.490 1.129 4.363 1.00 0.00 C ATOM 288 C LEU A 21 -3.723 2.635 4.230 1.00 0.00 C ATOM 289 O LEU A 21 -3.639 3.192 3.154 1.00 0.00 O ATOM 290 CB LEU A 21 -2.007 0.862 4.624 1.00 0.00 C ATOM 291 CG LEU A 21 -1.804 -0.619 4.952 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.308 -0.922 5.046 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.472 -0.939 6.292 1.00 0.00 C ATOM 0 H LEU A 21 -3.638 0.936 2.243 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.079 0.742 5.194 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.418 1.135 3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.655 1.480 5.450 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.249 -1.229 4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.164 -1.977 5.280 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.170 -0.693 4.094 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.138 -0.312 5.832 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.329 -1.994 6.527 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.025 -0.328 7.076 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.539 -0.724 6.228 1.00 0.00 H new ATOM 305 N PRO A 22 -4.015 3.285 5.324 1.00 0.00 N ATOM 306 CA PRO A 22 -4.258 4.757 5.348 1.00 0.00 C ATOM 307 C PRO A 22 -2.994 5.558 5.025 1.00 0.00 C ATOM 308 O PRO A 22 -1.887 5.097 5.223 1.00 0.00 O ATOM 309 CB PRO A 22 -4.735 5.032 6.790 1.00 0.00 C ATOM 310 CG PRO A 22 -4.215 3.887 7.596 1.00 0.00 C ATOM 311 CD PRO A 22 -4.144 2.684 6.658 1.00 0.00 C ATOM 0 HA PRO A 22 -4.983 5.061 4.593 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.348 5.982 7.159 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.822 5.089 6.842 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.231 4.117 8.005 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.871 3.680 8.442 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.293 2.044 6.892 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.038 2.065 6.733 1.00 0.00 H new ATOM 319 N GLN A 23 -3.149 6.754 4.526 1.00 0.00 N ATOM 320 CA GLN A 23 -1.958 7.582 4.186 1.00 0.00 C ATOM 321 C GLN A 23 -1.083 7.752 5.430 1.00 0.00 C ATOM 322 O GLN A 23 0.098 8.025 5.336 1.00 0.00 O ATOM 323 CB GLN A 23 -2.416 8.955 3.691 1.00 0.00 C ATOM 324 CG GLN A 23 -3.098 8.808 2.330 1.00 0.00 C ATOM 325 CD GLN A 23 -4.437 8.089 2.505 1.00 0.00 C ATOM 326 OE1 GLN A 23 -4.816 7.214 1.614 1.00 0.00 O flip ATOM 327 NE2 GLN A 23 -5.146 8.325 3.463 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.050 7.194 4.339 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.383 7.088 3.403 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.105 9.400 4.408 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.562 9.627 3.610 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.256 9.789 1.883 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -2.458 8.247 1.649 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.851 9.009 4.160 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.037 7.839 3.570 1.00 0.00 H new ATOM 336 N LEU A 24 -1.652 7.594 6.592 1.00 0.00 N ATOM 337 CA LEU A 24 -0.853 7.757 7.840 1.00 0.00 C ATOM 338 C LEU A 24 0.377 6.850 7.781 1.00 0.00 C ATOM 339 O LEU A 24 1.440 7.198 8.257 1.00 0.00 O ATOM 340 CB LEU A 24 -1.711 7.374 9.049 1.00 0.00 C ATOM 341 CG LEU A 24 -3.014 8.174 9.024 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.867 7.800 10.238 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.694 9.670 9.070 1.00 0.00 C ATOM 0 H LEU A 24 -2.635 7.359 6.732 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.535 8.795 7.934 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.927 6.306 9.031 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.167 7.574 9.972 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.562 7.946 8.110 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.796 8.370 10.220 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.095 6.735 10.208 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.319 8.028 11.152 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.622 10.241 9.052 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.146 9.897 9.984 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.086 9.939 8.206 1.00 0.00 H new ATOM 355 N LEU A 25 0.242 5.688 7.203 1.00 0.00 N ATOM 356 CA LEU A 25 1.402 4.757 7.121 1.00 0.00 C ATOM 357 C LEU A 25 2.164 5.002 5.817 1.00 0.00 C ATOM 358 O LEU A 25 2.960 4.188 5.391 1.00 0.00 O ATOM 359 CB LEU A 25 0.900 3.312 7.155 1.00 0.00 C ATOM 360 CG LEU A 25 -0.044 3.126 8.344 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.416 1.648 8.478 1.00 0.00 C ATOM 362 CD2 LEU A 25 0.653 3.593 9.624 1.00 0.00 C ATOM 0 H LEU A 25 -0.622 5.343 6.784 1.00 0.00 H new ATOM 0 HA LEU A 25 2.067 4.931 7.967 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.382 3.074 6.226 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.743 2.625 7.235 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.948 3.714 8.184 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.089 1.518 9.326 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.912 1.313 7.567 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.487 1.059 8.637 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.018 3.461 10.473 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.557 3.005 9.782 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.917 4.646 9.531 1.00 0.00 H new ATOM 374 N HIS A 26 1.929 6.117 5.181 1.00 0.00 N ATOM 375 CA HIS A 26 2.641 6.411 3.905 1.00 0.00 C ATOM 376 C HIS A 26 3.998 7.047 4.214 1.00 0.00 C ATOM 377 O HIS A 26 4.082 8.052 4.893 1.00 0.00 O ATOM 378 CB HIS A 26 1.805 7.376 3.064 1.00 0.00 C ATOM 379 CG HIS A 26 2.532 7.685 1.784 1.00 0.00 C ATOM 380 ND1 HIS A 26 3.194 8.889 1.581 1.00 0.00 N ATOM 381 CD2 HIS A 26 2.712 6.958 0.633 1.00 0.00 C ATOM 382 CE1 HIS A 26 3.736 8.850 0.349 1.00 0.00 C ATOM 383 NE2 HIS A 26 3.472 7.697 -0.267 1.00 0.00 N ATOM 0 H HIS A 26 1.275 6.837 5.489 1.00 0.00 H new ATOM 0 HA HIS A 26 2.791 5.484 3.351 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.832 6.935 2.845 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.621 8.295 3.621 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.258 9.662 2.244 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.324 5.966 0.454 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.313 9.653 -0.086 1.00 0.00 H new ATOM 392 N CYS A 27 5.060 6.471 3.722 1.00 0.00 N ATOM 393 CA CYS A 27 6.409 7.049 3.983 1.00 0.00 C ATOM 394 C CYS A 27 6.578 7.290 5.485 1.00 0.00 C ATOM 395 O CYS A 27 6.296 8.359 5.987 1.00 0.00 O ATOM 396 CB CYS A 27 6.549 8.375 3.234 1.00 0.00 C ATOM 397 SG CYS A 27 6.360 8.087 1.458 1.00 0.00 S ATOM 0 H CYS A 27 5.052 5.626 3.151 1.00 0.00 H new ATOM 0 HA CYS A 27 7.175 6.355 3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.796 9.082 3.581 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.523 8.820 3.440 1.00 0.00 H new ATOM 402 N ASN A 28 7.037 6.303 6.205 1.00 0.00 N ATOM 403 CA ASN A 28 7.235 6.480 7.671 1.00 0.00 C ATOM 404 C ASN A 28 8.474 5.701 8.116 1.00 0.00 C ATOM 405 O ASN A 28 8.801 5.650 9.285 1.00 0.00 O ATOM 406 CB ASN A 28 6.006 5.958 8.418 1.00 0.00 C ATOM 407 CG ASN A 28 5.531 4.655 7.772 1.00 0.00 C ATOM 408 OD1 ASN A 28 6.281 3.704 7.672 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.308 4.572 7.323 1.00 0.00 N ATOM 0 H ASN A 28 7.283 5.382 5.841 1.00 0.00 H new ATOM 0 HA ASN A 28 7.373 7.538 7.895 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.250 5.789 9.467 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.209 6.701 8.392 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.982 3.709 6.888 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.679 5.370 7.407 1.00 0.00 H new ATOM 416 N GLY A 29 9.166 5.092 7.192 1.00 0.00 N ATOM 417 CA GLY A 29 10.388 4.321 7.562 1.00 0.00 C ATOM 418 C GLY A 29 9.982 2.960 8.129 1.00 0.00 C ATOM 419 O GLY A 29 10.772 2.274 8.747 1.00 0.00 O ATOM 0 H GLY A 29 8.939 5.095 6.198 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.025 4.187 6.687 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.971 4.874 8.299 1.00 0.00 H new ATOM 423 N VAL A 30 8.757 2.562 7.924 1.00 0.00 N ATOM 424 CA VAL A 30 8.303 1.244 8.451 1.00 0.00 C ATOM 425 C VAL A 30 7.748 0.400 7.302 1.00 0.00 C ATOM 426 O VAL A 30 6.993 0.876 6.477 1.00 0.00 O ATOM 427 CB VAL A 30 7.211 1.460 9.499 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.919 0.139 10.214 1.00 0.00 C ATOM 429 CG2 VAL A 30 7.687 2.496 10.521 1.00 0.00 C ATOM 0 H VAL A 30 8.050 3.092 7.414 1.00 0.00 H new ATOM 0 HA VAL A 30 9.146 0.727 8.909 1.00 0.00 H new ATOM 0 HB VAL A 30 6.304 1.816 9.011 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.140 0.294 10.961 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.583 -0.601 9.488 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.825 -0.218 10.703 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.910 2.652 11.270 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.594 2.137 11.008 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.897 3.438 10.014 1.00 0.00 H new ATOM 439 N ASP A 31 8.116 -0.851 7.240 1.00 0.00 N ATOM 440 CA ASP A 31 7.606 -1.725 6.147 1.00 0.00 C ATOM 441 C ASP A 31 6.320 -2.417 6.603 1.00 0.00 C ATOM 442 O ASP A 31 6.348 -3.368 7.357 1.00 0.00 O ATOM 443 CB ASP A 31 8.659 -2.782 5.806 1.00 0.00 C ATOM 444 CG ASP A 31 8.182 -3.611 4.612 1.00 0.00 C ATOM 445 OD1 ASP A 31 7.171 -3.250 4.031 1.00 0.00 O ATOM 446 OD2 ASP A 31 8.837 -4.592 4.297 1.00 0.00 O ATOM 0 H ASP A 31 8.748 -1.305 7.900 1.00 0.00 H new ATOM 0 HA ASP A 31 7.399 -1.119 5.265 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.609 -2.302 5.572 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.832 -3.429 6.666 1.00 0.00 H new ATOM 451 N ASP A 32 5.189 -1.944 6.152 1.00 0.00 N ATOM 452 CA ASP A 32 3.904 -2.582 6.550 1.00 0.00 C ATOM 453 C ASP A 32 3.435 -3.522 5.438 1.00 0.00 C ATOM 454 O ASP A 32 3.162 -4.683 5.668 1.00 0.00 O ATOM 455 CB ASP A 32 2.847 -1.499 6.780 1.00 0.00 C ATOM 456 CG ASP A 32 3.159 -0.287 5.901 1.00 0.00 C ATOM 457 OD1 ASP A 32 2.840 -0.336 4.725 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.711 0.670 6.419 1.00 0.00 O ATOM 0 H ASP A 32 5.101 -1.144 5.526 1.00 0.00 H new ATOM 0 HA ASP A 32 4.050 -3.150 7.469 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.856 -1.887 6.544 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.833 -1.206 7.830 1.00 0.00 H new ATOM 463 N CYS A 33 3.340 -3.030 4.233 1.00 0.00 N ATOM 464 CA CYS A 33 2.897 -3.898 3.107 1.00 0.00 C ATOM 465 C CYS A 33 3.836 -5.101 2.995 1.00 0.00 C ATOM 466 O CYS A 33 3.493 -6.121 2.430 1.00 0.00 O ATOM 467 CB CYS A 33 2.936 -3.101 1.801 1.00 0.00 C ATOM 468 SG CYS A 33 1.761 -1.728 1.897 1.00 0.00 S ATOM 0 H CYS A 33 3.550 -2.064 3.980 1.00 0.00 H new ATOM 0 HA CYS A 33 1.880 -4.243 3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.942 -2.721 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.688 -3.748 0.960 1.00 0.00 H new ATOM 473 N GLY A 34 5.023 -4.987 3.526 1.00 0.00 N ATOM 474 CA GLY A 34 5.986 -6.122 3.447 1.00 0.00 C ATOM 475 C GLY A 34 6.910 -5.928 2.244 1.00 0.00 C ATOM 476 O GLY A 34 8.105 -6.126 2.329 1.00 0.00 O ATOM 0 H GLY A 34 5.367 -4.158 4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.573 -6.179 4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.446 -7.064 3.355 1.00 0.00 H new ATOM 480 N ASN A 35 6.365 -5.542 1.122 1.00 0.00 N ATOM 481 CA ASN A 35 7.214 -5.332 -0.084 1.00 0.00 C ATOM 482 C ASN A 35 7.731 -3.893 -0.100 1.00 0.00 C ATOM 483 O ASN A 35 8.347 -3.454 -1.051 1.00 0.00 O ATOM 484 CB ASN A 35 6.383 -5.590 -1.344 1.00 0.00 C ATOM 485 CG ASN A 35 5.286 -4.529 -1.458 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.172 -3.664 -0.612 1.00 0.00 O ATOM 487 ND2 ASN A 35 4.469 -4.560 -2.475 1.00 0.00 N ATOM 0 H ASN A 35 5.370 -5.363 0.989 1.00 0.00 H new ATOM 0 HA ASN A 35 8.058 -6.021 -0.058 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.023 -5.563 -2.226 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.939 -6.585 -1.302 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.734 -3.858 -2.560 1.00 0.00 H new ATOM 0 HD22 ASN A 35 4.565 -5.286 -3.185 1.00 0.00 H new ATOM 494 N GLN A 36 7.485 -3.154 0.947 1.00 0.00 N ATOM 495 CA GLN A 36 7.966 -1.745 0.994 1.00 0.00 C ATOM 496 C GLN A 36 7.512 -1.009 -0.269 1.00 0.00 C ATOM 497 O GLN A 36 8.200 -0.149 -0.780 1.00 0.00 O ATOM 498 CB GLN A 36 9.494 -1.728 1.072 1.00 0.00 C ATOM 499 CG GLN A 36 9.947 -2.413 2.363 1.00 0.00 C ATOM 500 CD GLN A 36 11.475 -2.451 2.411 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.132 -2.249 1.410 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.074 -2.705 3.543 1.00 0.00 N ATOM 0 H GLN A 36 6.972 -3.465 1.772 1.00 0.00 H new ATOM 0 HA GLN A 36 7.553 -1.250 1.873 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.918 -2.240 0.208 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.859 -0.701 1.045 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.559 -1.875 3.228 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.546 -3.425 2.410 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.523 -2.875 4.385 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.093 -2.734 3.586 1.00 0.00 H new ATOM 511 N ALA A 37 6.357 -1.343 -0.777 1.00 0.00 N ATOM 512 CA ALA A 37 5.857 -0.660 -2.003 1.00 0.00 C ATOM 513 C ALA A 37 5.435 0.770 -1.655 1.00 0.00 C ATOM 514 O ALA A 37 5.659 1.695 -2.411 1.00 0.00 O ATOM 515 CB ALA A 37 4.655 -1.426 -2.560 1.00 0.00 C ATOM 0 H ALA A 37 5.739 -2.059 -0.396 1.00 0.00 H new ATOM 0 HA ALA A 37 6.649 -0.633 -2.752 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.289 -0.926 -3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.956 -2.444 -2.809 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.863 -1.454 -1.812 1.00 0.00 H new ATOM 521 N ASP A 38 4.825 0.957 -0.516 1.00 0.00 N ATOM 522 CA ASP A 38 4.387 2.327 -0.123 1.00 0.00 C ATOM 523 C ASP A 38 5.616 3.219 0.071 1.00 0.00 C ATOM 524 O ASP A 38 5.573 4.410 -0.165 1.00 0.00 O ATOM 525 CB ASP A 38 3.598 2.253 1.185 1.00 0.00 C ATOM 526 CG ASP A 38 4.275 1.265 2.135 1.00 0.00 C ATOM 527 OD1 ASP A 38 4.050 0.076 1.981 1.00 0.00 O ATOM 528 OD2 ASP A 38 5.008 1.713 3.002 1.00 0.00 O ATOM 0 H ASP A 38 4.611 0.222 0.158 1.00 0.00 H new ATOM 0 HA ASP A 38 3.754 2.746 -0.906 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.545 3.239 1.646 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.573 1.939 0.986 1.00 0.00 H new ATOM 533 N GLU A 39 6.711 2.652 0.498 1.00 0.00 N ATOM 534 CA GLU A 39 7.940 3.469 0.707 1.00 0.00 C ATOM 535 C GLU A 39 8.612 3.731 -0.642 1.00 0.00 C ATOM 536 O GLU A 39 9.278 4.729 -0.831 1.00 0.00 O ATOM 537 CB GLU A 39 8.907 2.712 1.620 1.00 0.00 C ATOM 538 CG GLU A 39 8.261 2.510 2.992 1.00 0.00 C ATOM 539 CD GLU A 39 7.978 3.873 3.628 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.889 4.682 3.679 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.853 4.085 4.052 1.00 0.00 O ATOM 0 H GLU A 39 6.808 1.659 0.711 1.00 0.00 H new ATOM 0 HA GLU A 39 7.671 4.418 1.170 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.160 1.747 1.180 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.838 3.269 1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.335 1.945 2.890 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.921 1.927 3.634 1.00 0.00 H new ATOM 548 N ASP A 40 8.445 2.841 -1.582 1.00 0.00 N ATOM 549 CA ASP A 40 9.082 3.036 -2.915 1.00 0.00 C ATOM 550 C ASP A 40 8.220 3.978 -3.759 1.00 0.00 C ATOM 551 O ASP A 40 7.910 3.695 -4.900 1.00 0.00 O ATOM 552 CB ASP A 40 9.207 1.686 -3.623 1.00 0.00 C ATOM 553 CG ASP A 40 10.004 1.859 -4.918 1.00 0.00 C ATOM 554 OD1 ASP A 40 10.505 2.950 -5.140 1.00 0.00 O ATOM 555 OD2 ASP A 40 10.099 0.900 -5.665 1.00 0.00 O ATOM 0 H ASP A 40 7.895 1.988 -1.484 1.00 0.00 H new ATOM 0 HA ASP A 40 10.073 3.470 -2.784 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.703 0.967 -2.972 1.00 0.00 H new ATOM 0 HB3 ASP A 40 8.217 1.286 -3.844 1.00 0.00 H new ATOM 560 N ASN A 41 7.831 5.095 -3.209 1.00 0.00 N ATOM 561 CA ASN A 41 6.996 6.056 -3.983 1.00 0.00 C ATOM 562 C ASN A 41 6.844 7.354 -3.189 1.00 0.00 C ATOM 563 O ASN A 41 5.919 8.115 -3.395 1.00 0.00 O ATOM 564 CB ASN A 41 5.616 5.445 -4.233 1.00 0.00 C ATOM 565 CG ASN A 41 4.964 5.091 -2.894 1.00 0.00 C ATOM 566 OD1 ASN A 41 5.083 3.977 -2.424 1.00 0.00 O ATOM 567 ND2 ASN A 41 4.278 5.999 -2.256 1.00 0.00 N ATOM 0 H ASN A 41 8.055 5.384 -2.257 1.00 0.00 H new ATOM 0 HA ASN A 41 7.477 6.269 -4.938 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.989 6.149 -4.780 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.708 4.552 -4.852 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.841 5.774 -1.362 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.178 6.934 -2.651 1.00 0.00 H new ATOM 574 N CYS A 42 7.745 7.615 -2.281 1.00 0.00 N ATOM 575 CA CYS A 42 7.653 8.865 -1.477 1.00 0.00 C ATOM 576 C CYS A 42 7.941 10.070 -2.374 1.00 0.00 C ATOM 577 O CYS A 42 7.551 11.183 -2.079 1.00 0.00 O ATOM 578 CB CYS A 42 8.679 8.818 -0.342 1.00 0.00 C ATOM 579 SG CYS A 42 8.205 7.538 0.846 1.00 0.00 S ATOM 0 H CYS A 42 8.541 7.016 -2.062 1.00 0.00 H new ATOM 0 HA CYS A 42 6.651 8.955 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.671 8.608 -0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.734 9.787 0.154 1.00 0.00 H new ATOM 584 N GLY A 43 8.619 9.859 -3.468 1.00 0.00 N ATOM 585 CA GLY A 43 8.930 10.994 -4.384 1.00 0.00 C ATOM 586 C GLY A 43 9.345 10.449 -5.751 1.00 0.00 C ATOM 587 O GLY A 43 9.984 11.181 -6.489 1.00 0.00 O ATOM 588 OXT GLY A 43 9.018 9.309 -6.038 1.00 0.00 O ATOM 0 H GLY A 43 8.971 8.950 -3.768 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.058 11.640 -4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.731 11.604 -3.966 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 5.164 2.659 5.492 1.00 0.00 CA