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 : amide:sc=-0.00695 K(o=-0.007,f=-0.85) USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= -0.182 (180deg=-1.07) 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= -0.158 X(o=-0.16,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -154:sc= 0.338 (180deg=0.139) USER MOD Single : A 23 GLN : amide:sc= -3.75! C(o=-3.8!,f=-5.5!) USER MOD Single : A 26 HIS :FLIP no HD1:sc= -2.41 F(o=-3.7!,f=-2.4) USER MOD Single : A 28 ASN : amide:sc= -3.84! C(o=-3.8!,f=-14!) USER MOD Single : A 35 ASN : amide:sc= -0.63 K(o=-0.63,f=-11!) USER MOD Single : A 36 GLN : amide:sc= -0.0153 K(o=-0.015,f=-0.75) USER MOD Single : A 41 ASN : amide:sc= -7.92! C(o=-7.9!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.003 -1.540 -10.573 1.00 0.00 N ATOM 2 CA GLY A 1 -19.544 -1.783 -9.164 1.00 0.00 C ATOM 3 C GLY A 1 -19.835 -3.176 -8.722 1.00 0.00 C ATOM 4 O GLY A 1 -19.902 -3.461 -7.543 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.856 -0.521 -10.717 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.098 -2.040 -10.689 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.686 -1.894 -11.273 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.827 -1.360 -8.461 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.465 -1.209 -9.064 1.00 0.00 H new ATOM 10 N SER A 2 -20.013 -4.077 -9.648 1.00 0.00 N ATOM 11 CA SER A 2 -20.306 -5.488 -9.268 1.00 0.00 C ATOM 12 C SER A 2 -19.169 -6.028 -8.399 1.00 0.00 C ATOM 13 O SER A 2 -19.383 -6.806 -7.492 1.00 0.00 O ATOM 14 CB SER A 2 -20.431 -6.341 -10.531 1.00 0.00 C ATOM 15 OG SER A 2 -20.845 -7.653 -10.173 1.00 0.00 O ATOM 0 H SER A 2 -19.968 -3.898 -10.651 1.00 0.00 H new ATOM 0 HA SER A 2 -21.241 -5.527 -8.709 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.152 -5.894 -11.216 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.475 -6.379 -11.054 1.00 0.00 H new ATOM 0 HG SER A 2 -20.928 -8.202 -10.981 1.00 0.00 H new ATOM 21 N GLN A 3 -17.959 -5.621 -8.670 1.00 0.00 N ATOM 22 CA GLN A 3 -16.808 -6.112 -7.858 1.00 0.00 C ATOM 23 C GLN A 3 -16.971 -5.644 -6.410 1.00 0.00 C ATOM 24 O GLN A 3 -17.574 -4.625 -6.141 1.00 0.00 O ATOM 25 CB GLN A 3 -15.504 -5.553 -8.431 1.00 0.00 C ATOM 26 CG GLN A 3 -15.481 -4.032 -8.260 1.00 0.00 C ATOM 27 CD GLN A 3 -14.336 -3.443 -9.086 1.00 0.00 C ATOM 28 OE1 GLN A 3 -14.097 -3.863 -10.201 1.00 0.00 O ATOM 29 NE2 GLN A 3 -13.613 -2.480 -8.583 1.00 0.00 N ATOM 0 H GLN A 3 -17.717 -4.971 -9.418 1.00 0.00 H new ATOM 0 HA GLN A 3 -16.780 -7.201 -7.888 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -14.650 -6.000 -7.922 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -15.418 -5.812 -9.486 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -16.431 -3.605 -8.580 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -15.354 -3.775 -7.208 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -13.813 -2.127 -7.647 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.848 -2.080 -9.126 1.00 0.00 H new ATOM 38 N ASP A 4 -16.436 -6.382 -5.476 1.00 0.00 N ATOM 39 CA ASP A 4 -16.559 -5.978 -4.047 1.00 0.00 C ATOM 40 C ASP A 4 -16.043 -4.548 -3.873 1.00 0.00 C ATOM 41 O ASP A 4 -15.178 -4.098 -4.598 1.00 0.00 O ATOM 42 CB ASP A 4 -15.734 -6.928 -3.176 1.00 0.00 C ATOM 43 CG ASP A 4 -15.996 -6.625 -1.699 1.00 0.00 C ATOM 44 OD1 ASP A 4 -16.973 -7.132 -1.175 1.00 0.00 O ATOM 45 OD2 ASP A 4 -15.214 -5.890 -1.119 1.00 0.00 O ATOM 0 H ASP A 4 -15.920 -7.246 -5.641 1.00 0.00 H new ATOM 0 HA ASP A 4 -17.605 -6.025 -3.746 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.997 -7.962 -3.398 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.673 -6.814 -3.399 1.00 0.00 H new ATOM 50 N VAL A 5 -16.567 -3.830 -2.917 1.00 0.00 N ATOM 51 CA VAL A 5 -16.107 -2.429 -2.700 1.00 0.00 C ATOM 52 C VAL A 5 -14.581 -2.402 -2.599 1.00 0.00 C ATOM 53 O VAL A 5 -13.978 -3.222 -1.934 1.00 0.00 O ATOM 54 CB VAL A 5 -16.714 -1.890 -1.404 1.00 0.00 C ATOM 55 CG1 VAL A 5 -18.196 -1.579 -1.623 1.00 0.00 C ATOM 56 CG2 VAL A 5 -16.571 -2.939 -0.299 1.00 0.00 C ATOM 0 H VAL A 5 -17.293 -4.153 -2.277 1.00 0.00 H new ATOM 0 HA VAL A 5 -16.425 -1.808 -3.537 1.00 0.00 H new ATOM 0 HB VAL A 5 -16.192 -0.979 -1.111 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.628 -1.195 -0.699 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -18.299 -0.831 -2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.719 -2.489 -1.917 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -17.003 -2.555 0.625 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -17.092 -3.850 -0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.515 -3.160 -0.141 1.00 0.00 H new ATOM 66 N LYS A 6 -13.951 -1.466 -3.254 1.00 0.00 N ATOM 67 CA LYS A 6 -12.464 -1.388 -3.195 1.00 0.00 C ATOM 68 C LYS A 6 -12.023 -1.136 -1.752 1.00 0.00 C ATOM 69 O LYS A 6 -12.409 -1.842 -0.842 1.00 0.00 O ATOM 70 CB LYS A 6 -11.977 -0.241 -4.084 1.00 0.00 C ATOM 71 CG LYS A 6 -10.492 -0.431 -4.396 1.00 0.00 C ATOM 72 CD LYS A 6 -9.983 0.764 -5.204 1.00 0.00 C ATOM 73 CE LYS A 6 -8.550 0.494 -5.667 1.00 0.00 C ATOM 74 NZ LYS A 6 -8.514 -0.763 -6.466 1.00 0.00 N ATOM 0 H LYS A 6 -14.401 -0.752 -3.827 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.037 -2.327 -3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.553 -0.214 -5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.135 0.714 -3.582 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.924 -0.526 -3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.343 -1.353 -4.957 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.629 0.936 -6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.016 1.668 -4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.187 1.329 -6.266 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.888 0.409 -4.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.711 -0.732 -7.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.406 -1.577 -5.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.400 -0.859 -7.003 1.00 0.00 H new ATOM 88 N CYS A 7 -11.215 -0.133 -1.535 1.00 0.00 N ATOM 89 CA CYS A 7 -10.750 0.162 -0.150 1.00 0.00 C ATOM 90 C CYS A 7 -11.470 1.412 0.364 1.00 0.00 C ATOM 91 O CYS A 7 -11.979 2.207 -0.401 1.00 0.00 O ATOM 92 CB CYS A 7 -9.237 0.386 -0.158 1.00 0.00 C ATOM 93 SG CYS A 7 -8.406 -1.120 -0.719 1.00 0.00 S ATOM 0 H CYS A 7 -10.858 0.494 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.977 -0.677 0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.986 1.219 -0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.893 0.653 0.841 1.00 0.00 H new ATOM 98 N SER A 8 -11.521 1.588 1.656 1.00 0.00 N ATOM 99 CA SER A 8 -12.215 2.780 2.219 1.00 0.00 C ATOM 100 C SER A 8 -11.556 4.054 1.685 1.00 0.00 C ATOM 101 O SER A 8 -10.477 4.020 1.128 1.00 0.00 O ATOM 102 CB SER A 8 -12.114 2.756 3.745 1.00 0.00 C ATOM 103 OG SER A 8 -12.801 1.616 4.243 1.00 0.00 O ATOM 0 H SER A 8 -11.112 0.958 2.346 1.00 0.00 H new ATOM 0 HA SER A 8 -13.264 2.762 1.924 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.068 2.727 4.051 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.544 3.666 4.164 1.00 0.00 H new ATOM 0 HG SER A 8 -12.737 1.597 5.221 1.00 0.00 H new ATOM 109 N LEU A 9 -12.198 5.179 1.850 1.00 0.00 N ATOM 110 CA LEU A 9 -11.609 6.452 1.350 1.00 0.00 C ATOM 111 C LEU A 9 -10.421 6.844 2.231 1.00 0.00 C ATOM 112 O LEU A 9 -10.461 6.715 3.438 1.00 0.00 O ATOM 113 CB LEU A 9 -12.666 7.557 1.398 1.00 0.00 C ATOM 114 CG LEU A 9 -12.150 8.791 0.656 1.00 0.00 C ATOM 115 CD1 LEU A 9 -12.393 8.625 -0.844 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.892 10.033 1.157 1.00 0.00 C ATOM 0 H LEU A 9 -13.104 5.270 2.309 1.00 0.00 H new ATOM 0 HA LEU A 9 -11.271 6.317 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -13.593 7.208 0.943 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -12.895 7.811 2.433 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.082 8.904 0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.025 9.505 -1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.866 7.740 -1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.461 8.511 -1.029 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.525 10.913 0.629 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.960 9.918 0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.719 10.153 2.227 1.00 0.00 H new ATOM 128 N GLY A 10 -9.363 7.324 1.637 1.00 0.00 N ATOM 129 CA GLY A 10 -8.171 7.719 2.441 1.00 0.00 C ATOM 130 C GLY A 10 -7.191 6.547 2.515 1.00 0.00 C ATOM 131 O GLY A 10 -6.149 6.636 3.131 1.00 0.00 O ATOM 0 H GLY A 10 -9.272 7.460 0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.686 8.584 1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.478 8.013 3.445 1.00 0.00 H new ATOM 135 N TYR A 11 -7.518 5.448 1.891 1.00 0.00 N ATOM 136 CA TYR A 11 -6.605 4.271 1.925 1.00 0.00 C ATOM 137 C TYR A 11 -6.164 3.926 0.502 1.00 0.00 C ATOM 138 O TYR A 11 -6.902 4.103 -0.447 1.00 0.00 O ATOM 139 CB TYR A 11 -7.336 3.076 2.537 1.00 0.00 C ATOM 140 CG TYR A 11 -7.822 3.435 3.921 1.00 0.00 C ATOM 141 CD1 TYR A 11 -8.967 4.225 4.078 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.126 2.978 5.047 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.417 4.558 5.361 1.00 0.00 C ATOM 144 CE2 TYR A 11 -7.576 3.312 6.330 1.00 0.00 C ATOM 145 CZ TYR A 11 -8.722 4.101 6.488 1.00 0.00 C ATOM 146 OH TYR A 11 -9.165 4.431 7.753 1.00 0.00 O ATOM 0 H TYR A 11 -8.378 5.315 1.359 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.729 4.508 2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.179 2.791 1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.669 2.215 2.587 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.503 4.578 3.209 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.243 2.368 4.926 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.300 5.167 5.482 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.039 2.961 7.199 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.570 4.033 8.422 1.00 0.00 H new ATOM 156 N PHE A 12 -4.966 3.433 0.345 1.00 0.00 N ATOM 157 CA PHE A 12 -4.478 3.081 -1.017 1.00 0.00 C ATOM 158 C PHE A 12 -3.841 1.689 -0.987 1.00 0.00 C ATOM 159 O PHE A 12 -3.246 1.291 -0.006 1.00 0.00 O ATOM 160 CB PHE A 12 -3.436 4.107 -1.468 1.00 0.00 C ATOM 161 CG PHE A 12 -2.238 4.044 -0.553 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.328 4.534 0.755 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.034 3.494 -1.011 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.217 4.474 1.605 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.077 3.434 -0.162 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.015 3.924 1.146 1.00 0.00 C ATOM 0 H PHE A 12 -4.304 3.259 1.102 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.316 3.083 -1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.133 3.906 -2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.866 5.108 -1.453 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.256 4.959 1.109 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.963 3.116 -2.020 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.288 4.852 2.614 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.005 3.010 -0.516 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.842 3.878 1.801 1.00 0.00 H new ATOM 176 N PRO A 13 -3.972 0.957 -2.060 1.00 0.00 N ATOM 177 CA PRO A 13 -3.398 -0.413 -2.177 1.00 0.00 C ATOM 178 C PRO A 13 -1.871 -0.394 -2.292 1.00 0.00 C ATOM 179 O PRO A 13 -1.296 0.484 -2.905 1.00 0.00 O ATOM 180 CB PRO A 13 -4.032 -0.969 -3.476 1.00 0.00 C ATOM 181 CG PRO A 13 -4.382 0.242 -4.278 1.00 0.00 C ATOM 182 CD PRO A 13 -4.685 1.362 -3.281 1.00 0.00 C ATOM 0 HA PRO A 13 -3.612 -1.018 -1.296 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.334 -1.611 -4.013 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.916 -1.569 -3.260 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.558 0.522 -4.935 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.245 0.048 -4.915 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.334 2.327 -3.646 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.756 1.459 -3.104 1.00 0.00 H new ATOM 190 N CYS A 14 -1.210 -1.356 -1.707 1.00 0.00 N ATOM 191 CA CYS A 14 0.277 -1.394 -1.786 1.00 0.00 C ATOM 192 C CYS A 14 0.705 -1.674 -3.228 1.00 0.00 C ATOM 193 O CYS A 14 1.813 -1.373 -3.626 1.00 0.00 O ATOM 194 CB CYS A 14 0.808 -2.501 -0.873 1.00 0.00 C ATOM 195 SG CYS A 14 0.468 -2.075 0.853 1.00 0.00 S ATOM 0 H CYS A 14 -1.636 -2.117 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 14 0.682 -0.434 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.337 -3.451 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.880 -2.628 -1.023 1.00 0.00 H new ATOM 200 N GLY A 15 -0.165 -2.246 -4.015 1.00 0.00 N ATOM 201 CA GLY A 15 0.195 -2.546 -5.429 1.00 0.00 C ATOM 202 C GLY A 15 -0.516 -3.825 -5.877 1.00 0.00 C ATOM 203 O GLY A 15 -1.727 -3.875 -5.965 1.00 0.00 O ATOM 0 H GLY A 15 -1.109 -2.518 -3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.091 -1.714 -6.072 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.274 -2.665 -5.523 1.00 0.00 H new ATOM 207 N ASN A 16 0.226 -4.859 -6.162 1.00 0.00 N ATOM 208 CA ASN A 16 -0.409 -6.135 -6.596 1.00 0.00 C ATOM 209 C ASN A 16 -0.813 -6.947 -5.364 1.00 0.00 C ATOM 210 O ASN A 16 -1.194 -8.096 -5.464 1.00 0.00 O ATOM 211 CB ASN A 16 0.586 -6.941 -7.435 1.00 0.00 C ATOM 212 CG ASN A 16 1.030 -6.108 -8.639 1.00 0.00 C ATOM 213 OD1 ASN A 16 2.209 -5.991 -8.909 1.00 0.00 O ATOM 214 ND2 ASN A 16 0.130 -5.522 -9.380 1.00 0.00 N ATOM 0 H ASN A 16 1.245 -4.876 -6.113 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.294 -5.916 -7.194 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.450 -7.215 -6.830 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.126 -7.870 -7.772 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.416 -4.966 -10.186 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.860 -5.620 -9.154 1.00 0.00 H new ATOM 221 N ILE A 17 -0.733 -6.359 -4.203 1.00 0.00 N ATOM 222 CA ILE A 17 -1.108 -7.098 -2.965 1.00 0.00 C ATOM 223 C ILE A 17 -2.521 -6.694 -2.538 1.00 0.00 C ATOM 224 O ILE A 17 -2.877 -5.532 -2.554 1.00 0.00 O ATOM 225 CB ILE A 17 -0.121 -6.756 -1.847 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.309 -6.897 -2.373 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.328 -7.712 -0.672 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.299 -6.625 -1.237 1.00 0.00 C ATOM 0 H ILE A 17 -0.424 -5.398 -4.058 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.079 -8.170 -3.160 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.289 -5.732 -1.514 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.464 -7.899 -2.773 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.477 -6.198 -3.192 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.375 -7.468 0.124 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.347 -7.614 -0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.160 -8.737 -1.003 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.318 -6.725 -1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.149 -5.614 -0.858 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.135 -7.342 -0.432 1.00 0.00 H new ATOM 240 N THR A 18 -3.331 -7.644 -2.158 1.00 0.00 N ATOM 241 CA THR A 18 -4.718 -7.314 -1.727 1.00 0.00 C ATOM 242 C THR A 18 -4.684 -6.705 -0.323 1.00 0.00 C ATOM 243 O THR A 18 -5.230 -7.252 0.615 1.00 0.00 O ATOM 244 CB THR A 18 -5.565 -8.588 -1.710 1.00 0.00 C ATOM 245 OG1 THR A 18 -5.335 -9.323 -2.905 1.00 0.00 O ATOM 246 CG2 THR A 18 -7.045 -8.218 -1.613 1.00 0.00 C ATOM 0 H THR A 18 -3.092 -8.635 -2.128 1.00 0.00 H new ATOM 0 HA THR A 18 -5.154 -6.598 -2.424 1.00 0.00 H new ATOM 0 HB THR A 18 -5.289 -9.197 -0.849 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.875 -10.140 -2.895 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.647 -9.127 -1.601 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.220 -7.655 -0.696 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.325 -7.609 -2.472 1.00 0.00 H new ATOM 254 N LYS A 19 -4.048 -5.576 -0.171 1.00 0.00 N ATOM 255 CA LYS A 19 -3.976 -4.937 1.173 1.00 0.00 C ATOM 256 C LYS A 19 -4.057 -3.417 1.018 1.00 0.00 C ATOM 257 O LYS A 19 -3.491 -2.844 0.107 1.00 0.00 O ATOM 258 CB LYS A 19 -2.654 -5.311 1.846 1.00 0.00 C ATOM 259 CG LYS A 19 -2.667 -4.832 3.299 1.00 0.00 C ATOM 260 CD LYS A 19 -1.242 -4.843 3.853 1.00 0.00 C ATOM 261 CE LYS A 19 -0.761 -6.288 3.997 1.00 0.00 C ATOM 262 NZ LYS A 19 0.477 -6.320 4.826 1.00 0.00 N ATOM 0 H LYS A 19 -3.575 -5.069 -0.919 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.807 -5.286 1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.508 -6.391 1.809 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.820 -4.858 1.310 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.083 -3.826 3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.307 -5.478 3.900 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.578 -4.292 3.187 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.213 -4.341 4.820 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.538 -6.896 4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.564 -6.717 3.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.039 -7.160 4.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.038 -5.463 4.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.220 -6.360 5.833 1.00 0.00 H new ATOM 276 N CYS A 20 -4.756 -2.758 1.901 1.00 0.00 N ATOM 277 CA CYS A 20 -4.865 -1.275 1.808 1.00 0.00 C ATOM 278 C CYS A 20 -4.469 -0.666 3.158 1.00 0.00 C ATOM 279 O CYS A 20 -4.753 -1.210 4.206 1.00 0.00 O ATOM 280 CB CYS A 20 -6.300 -0.891 1.440 1.00 0.00 C ATOM 281 SG CYS A 20 -6.449 -0.770 -0.360 1.00 0.00 S ATOM 0 H CYS A 20 -5.256 -3.182 2.682 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.198 -0.893 1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.997 -1.636 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.563 0.060 1.902 1.00 0.00 H new ATOM 286 N LEU A 21 -3.808 0.459 3.136 1.00 0.00 N ATOM 287 CA LEU A 21 -3.389 1.102 4.412 1.00 0.00 C ATOM 288 C LEU A 21 -3.613 2.613 4.318 1.00 0.00 C ATOM 289 O LEU A 21 -3.537 3.194 3.254 1.00 0.00 O ATOM 290 CB LEU A 21 -1.905 0.819 4.661 1.00 0.00 C ATOM 291 CG LEU A 21 -1.709 -0.670 4.947 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.215 -0.986 5.015 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.364 -1.021 6.285 1.00 0.00 C ATOM 0 H LEU A 21 -3.540 0.960 2.289 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.979 0.698 5.235 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.317 1.113 3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.547 1.412 5.503 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.168 -1.256 4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.077 -2.048 5.219 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.254 -0.735 4.063 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.245 -0.401 5.811 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.225 -2.082 6.491 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.904 -0.434 7.080 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.430 -0.797 6.238 1.00 0.00 H new ATOM 305 N PRO A 22 -3.887 3.239 5.429 1.00 0.00 N ATOM 306 CA PRO A 22 -4.128 4.710 5.490 1.00 0.00 C ATOM 307 C PRO A 22 -2.886 5.516 5.098 1.00 0.00 C ATOM 308 O PRO A 22 -1.769 5.056 5.226 1.00 0.00 O ATOM 309 CB PRO A 22 -4.521 4.967 6.962 1.00 0.00 C ATOM 310 CG PRO A 22 -4.002 3.790 7.721 1.00 0.00 C ATOM 311 CD PRO A 22 -3.998 2.609 6.752 1.00 0.00 C ATOM 0 HA PRO A 22 -4.899 5.025 4.786 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.084 5.895 7.329 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.602 5.059 7.070 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.998 3.985 8.098 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.631 3.579 8.586 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.163 1.936 6.946 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.910 2.018 6.838 1.00 0.00 H new ATOM 319 N GLN A 23 -3.073 6.716 4.619 1.00 0.00 N ATOM 320 CA GLN A 23 -1.905 7.547 4.210 1.00 0.00 C ATOM 321 C GLN A 23 -0.955 7.712 5.399 1.00 0.00 C ATOM 322 O GLN A 23 0.210 8.014 5.237 1.00 0.00 O ATOM 323 CB GLN A 23 -2.394 8.922 3.752 1.00 0.00 C ATOM 324 CG GLN A 23 -3.325 8.758 2.548 1.00 0.00 C ATOM 325 CD GLN A 23 -2.515 8.296 1.336 1.00 0.00 C ATOM 326 OE1 GLN A 23 -2.217 7.126 1.201 1.00 0.00 O ATOM 327 NE2 GLN A 23 -2.146 9.171 0.441 1.00 0.00 N ATOM 0 H GLN A 23 -3.984 7.157 4.493 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.379 7.057 3.391 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.919 9.423 4.566 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.545 9.551 3.486 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.106 8.032 2.775 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.822 9.703 2.328 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.396 10.153 0.555 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.607 8.873 -0.372 1.00 0.00 H new ATOM 336 N LEU A 24 -1.445 7.518 6.592 1.00 0.00 N ATOM 337 CA LEU A 24 -0.573 7.678 7.790 1.00 0.00 C ATOM 338 C LEU A 24 0.639 6.753 7.666 1.00 0.00 C ATOM 339 O LEU A 24 1.735 7.091 8.070 1.00 0.00 O ATOM 340 CB LEU A 24 -1.363 7.315 9.049 1.00 0.00 C ATOM 341 CG LEU A 24 -2.661 8.123 9.088 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.439 7.779 10.360 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.331 9.617 9.083 1.00 0.00 C ATOM 0 H LEU A 24 -2.411 7.256 6.789 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.236 8.712 7.858 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.586 6.248 9.056 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.767 7.522 9.938 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.266 7.880 8.215 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.364 8.355 10.388 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.674 6.715 10.366 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.834 8.022 11.233 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.255 10.194 9.111 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.726 9.859 9.957 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.776 9.864 8.178 1.00 0.00 H new ATOM 355 N LEU A 25 0.453 5.586 7.110 1.00 0.00 N ATOM 356 CA LEU A 25 1.591 4.635 6.974 1.00 0.00 C ATOM 357 C LEU A 25 2.265 4.834 5.615 1.00 0.00 C ATOM 358 O LEU A 25 3.068 4.030 5.185 1.00 0.00 O ATOM 359 CB LEU A 25 1.072 3.199 7.081 1.00 0.00 C ATOM 360 CG LEU A 25 0.190 3.067 8.323 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.206 1.602 8.513 1.00 0.00 C ATOM 362 CD2 LEU A 25 0.966 3.547 9.552 1.00 0.00 C ATOM 0 H LEU A 25 -0.438 5.251 6.744 1.00 0.00 H new ATOM 0 HA LEU A 25 2.315 4.820 7.768 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.503 2.939 6.188 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.908 2.502 7.140 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.707 3.674 8.198 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.835 1.507 9.398 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.757 1.258 7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.691 0.996 8.639 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.338 3.453 10.438 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.862 2.939 9.676 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.251 4.591 9.418 1.00 0.00 H new ATOM 374 N HIS A 26 1.946 5.900 4.933 1.00 0.00 N ATOM 375 CA HIS A 26 2.575 6.153 3.606 1.00 0.00 C ATOM 376 C HIS A 26 3.961 6.769 3.808 1.00 0.00 C ATOM 377 O HIS A 26 4.099 7.839 4.366 1.00 0.00 O ATOM 378 CB HIS A 26 1.701 7.116 2.800 1.00 0.00 C ATOM 379 CG HIS A 26 2.365 7.413 1.483 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.418 6.712 0.304 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 3.097 8.573 1.267 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 3.168 7.422 -0.625 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 3.555 8.534 0.003 1.00 0.00 N flip ATOM 0 H HIS A 26 1.277 6.607 5.238 1.00 0.00 H new ATOM 0 HA HIS A 26 2.671 5.212 3.065 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.717 6.678 2.633 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.548 8.039 3.359 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.268 9.363 1.984 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.391 7.134 -1.642 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.127 9.264 -0.423 1.00 0.00 H new ATOM 392 N CYS A 27 4.989 6.102 3.359 1.00 0.00 N ATOM 393 CA CYS A 27 6.363 6.652 3.527 1.00 0.00 C ATOM 394 C CYS A 27 6.585 7.033 4.992 1.00 0.00 C ATOM 395 O CYS A 27 7.197 8.037 5.296 1.00 0.00 O ATOM 396 CB CYS A 27 6.527 7.892 2.647 1.00 0.00 C ATOM 397 SG CYS A 27 6.150 7.466 0.928 1.00 0.00 S ATOM 0 H CYS A 27 4.936 5.201 2.884 1.00 0.00 H new ATOM 0 HA CYS A 27 7.094 5.899 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.863 8.685 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.545 8.273 2.724 1.00 0.00 H new ATOM 402 N ASN A 28 6.092 6.238 5.902 1.00 0.00 N ATOM 403 CA ASN A 28 6.274 6.556 7.346 1.00 0.00 C ATOM 404 C ASN A 28 7.576 5.929 7.847 1.00 0.00 C ATOM 405 O ASN A 28 7.895 5.986 9.017 1.00 0.00 O ATOM 406 CB ASN A 28 5.096 5.994 8.145 1.00 0.00 C ATOM 407 CG ASN A 28 5.101 4.466 8.055 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.927 3.889 7.376 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.206 3.783 8.715 1.00 0.00 N ATOM 0 H ASN A 28 5.571 5.383 5.708 1.00 0.00 H new ATOM 0 HA ASN A 28 6.318 7.637 7.477 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.166 6.308 9.186 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.157 6.389 7.756 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.200 2.764 8.661 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.513 4.268 9.285 1.00 0.00 H new ATOM 416 N GLY A 29 8.332 5.329 6.967 1.00 0.00 N ATOM 417 CA GLY A 29 9.619 4.708 7.391 1.00 0.00 C ATOM 418 C GLY A 29 9.335 3.418 8.163 1.00 0.00 C ATOM 419 O GLY A 29 10.114 2.998 8.996 1.00 0.00 O ATOM 0 H GLY A 29 8.114 5.242 5.974 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.236 4.493 6.518 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.181 5.402 8.016 1.00 0.00 H new ATOM 423 N VAL A 30 8.225 2.787 7.895 1.00 0.00 N ATOM 424 CA VAL A 30 7.895 1.523 8.612 1.00 0.00 C ATOM 425 C VAL A 30 7.434 0.469 7.604 1.00 0.00 C ATOM 426 O VAL A 30 6.655 0.746 6.714 1.00 0.00 O ATOM 427 CB VAL A 30 6.776 1.788 9.621 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.501 0.516 10.426 1.00 0.00 C ATOM 429 CG2 VAL A 30 7.203 2.909 10.572 1.00 0.00 C ATOM 0 H VAL A 30 7.533 3.092 7.211 1.00 0.00 H new ATOM 0 HA VAL A 30 8.780 1.161 9.136 1.00 0.00 H new ATOM 0 HB VAL A 30 5.871 2.084 9.090 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.704 0.705 11.145 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.198 -0.284 9.750 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.405 0.219 10.957 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.407 3.099 11.291 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.108 2.611 11.102 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.399 3.816 10.000 1.00 0.00 H new ATOM 439 N ASP A 31 7.910 -0.739 7.736 1.00 0.00 N ATOM 440 CA ASP A 31 7.499 -1.810 6.786 1.00 0.00 C ATOM 441 C ASP A 31 6.098 -2.305 7.149 1.00 0.00 C ATOM 442 O ASP A 31 5.820 -2.637 8.284 1.00 0.00 O ATOM 443 CB ASP A 31 8.488 -2.974 6.871 1.00 0.00 C ATOM 444 CG ASP A 31 9.878 -2.496 6.446 1.00 0.00 C ATOM 445 OD1 ASP A 31 9.960 -1.441 5.840 1.00 0.00 O ATOM 446 OD2 ASP A 31 10.837 -3.193 6.734 1.00 0.00 O ATOM 0 H ASP A 31 8.566 -1.030 8.461 1.00 0.00 H new ATOM 0 HA ASP A 31 7.492 -1.412 5.771 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.521 -3.363 7.889 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.160 -3.791 6.228 1.00 0.00 H new ATOM 451 N ASP A 32 5.211 -2.358 6.192 1.00 0.00 N ATOM 452 CA ASP A 32 3.828 -2.830 6.484 1.00 0.00 C ATOM 453 C ASP A 32 3.296 -3.618 5.286 1.00 0.00 C ATOM 454 O ASP A 32 2.825 -4.730 5.421 1.00 0.00 O ATOM 455 CB ASP A 32 2.922 -1.626 6.746 1.00 0.00 C ATOM 456 CG ASP A 32 3.414 -0.429 5.928 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.713 -0.618 4.760 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.483 0.655 6.483 1.00 0.00 O ATOM 0 H ASP A 32 5.385 -2.095 5.222 1.00 0.00 H new ATOM 0 HA ASP A 32 3.841 -3.472 7.365 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.893 -1.866 6.477 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.924 -1.380 7.808 1.00 0.00 H new ATOM 463 N CYS A 33 3.367 -3.051 4.112 1.00 0.00 N ATOM 464 CA CYS A 33 2.869 -3.769 2.907 1.00 0.00 C ATOM 465 C CYS A 33 3.505 -5.160 2.846 1.00 0.00 C ATOM 466 O CYS A 33 2.999 -6.058 2.201 1.00 0.00 O ATOM 467 CB CYS A 33 3.243 -2.979 1.651 1.00 0.00 C ATOM 468 SG CYS A 33 2.254 -1.465 1.574 1.00 0.00 S ATOM 0 H CYS A 33 3.749 -2.121 3.937 1.00 0.00 H new ATOM 0 HA CYS A 33 1.785 -3.867 2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.305 -2.732 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.069 -3.585 0.762 1.00 0.00 H new ATOM 473 N GLY A 34 4.610 -5.347 3.515 1.00 0.00 N ATOM 474 CA GLY A 34 5.274 -6.680 3.500 1.00 0.00 C ATOM 475 C GLY A 34 6.544 -6.611 2.649 1.00 0.00 C ATOM 476 O GLY A 34 7.277 -7.573 2.532 1.00 0.00 O ATOM 0 H GLY A 34 5.081 -4.634 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.521 -6.986 4.517 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.595 -7.431 3.098 1.00 0.00 H new ATOM 480 N ASN A 35 6.809 -5.481 2.053 1.00 0.00 N ATOM 481 CA ASN A 35 8.033 -5.350 1.215 1.00 0.00 C ATOM 482 C ASN A 35 8.533 -3.906 1.263 1.00 0.00 C ATOM 483 O ASN A 35 9.298 -3.533 2.131 1.00 0.00 O ATOM 484 CB ASN A 35 7.704 -5.727 -0.232 1.00 0.00 C ATOM 485 CG ASN A 35 6.362 -5.108 -0.628 1.00 0.00 C ATOM 486 OD1 ASN A 35 6.313 -3.995 -1.114 1.00 0.00 O ATOM 487 ND2 ASN A 35 5.263 -5.787 -0.440 1.00 0.00 N ATOM 0 H ASN A 35 6.230 -4.643 2.110 1.00 0.00 H new ATOM 0 HA ASN A 35 8.807 -6.015 1.598 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.490 -5.374 -0.899 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.661 -6.811 -0.336 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.363 -5.384 -0.701 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.304 -6.721 -0.032 1.00 0.00 H new ATOM 494 N GLN A 36 8.108 -3.089 0.338 1.00 0.00 N ATOM 495 CA GLN A 36 8.560 -1.670 0.330 1.00 0.00 C ATOM 496 C GLN A 36 7.843 -0.914 -0.791 1.00 0.00 C ATOM 497 O GLN A 36 8.311 0.103 -1.264 1.00 0.00 O ATOM 498 CB GLN A 36 10.071 -1.617 0.098 1.00 0.00 C ATOM 499 CG GLN A 36 10.414 -2.355 -1.198 1.00 0.00 C ATOM 500 CD GLN A 36 11.934 -2.487 -1.323 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.611 -2.782 -0.358 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.502 -2.281 -2.480 1.00 0.00 N ATOM 0 H GLN A 36 7.467 -3.344 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 36 8.325 -1.207 1.288 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.404 -0.581 0.038 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.595 -2.073 0.938 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.951 -3.342 -1.201 1.00 0.00 H new ATOM 0 HG3 GLN A 36 10.014 -1.813 -2.055 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.934 -2.033 -3.290 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.514 -2.368 -2.574 1.00 0.00 H new ATOM 511 N ALA A 37 6.713 -1.403 -1.219 1.00 0.00 N ATOM 512 CA ALA A 37 5.970 -0.716 -2.313 1.00 0.00 C ATOM 513 C ALA A 37 5.482 0.647 -1.820 1.00 0.00 C ATOM 514 O ALA A 37 5.603 1.645 -2.503 1.00 0.00 O ATOM 515 CB ALA A 37 4.769 -1.569 -2.728 1.00 0.00 C ATOM 0 H ALA A 37 6.271 -2.249 -0.859 1.00 0.00 H new ATOM 0 HA ALA A 37 6.630 -0.577 -3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.225 -1.067 -3.528 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.117 -2.540 -3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.108 -1.708 -1.872 1.00 0.00 H new ATOM 521 N ASP A 38 4.931 0.699 -0.638 1.00 0.00 N ATOM 522 CA ASP A 38 4.437 1.999 -0.102 1.00 0.00 C ATOM 523 C ASP A 38 5.623 2.935 0.138 1.00 0.00 C ATOM 524 O ASP A 38 5.504 4.141 0.042 1.00 0.00 O ATOM 525 CB ASP A 38 3.700 1.761 1.218 1.00 0.00 C ATOM 526 CG ASP A 38 4.436 0.691 2.027 1.00 0.00 C ATOM 527 OD1 ASP A 38 4.709 -0.361 1.471 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.713 0.940 3.188 1.00 0.00 O ATOM 0 H ASP A 38 4.802 -0.102 -0.020 1.00 0.00 H new ATOM 0 HA ASP A 38 3.755 2.453 -0.821 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.644 2.688 1.788 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.675 1.444 1.023 1.00 0.00 H new ATOM 533 N GLU A 39 6.768 2.390 0.448 1.00 0.00 N ATOM 534 CA GLU A 39 7.959 3.250 0.695 1.00 0.00 C ATOM 535 C GLU A 39 8.597 3.633 -0.642 1.00 0.00 C ATOM 536 O GLU A 39 9.689 4.163 -0.691 1.00 0.00 O ATOM 537 CB GLU A 39 8.977 2.481 1.542 1.00 0.00 C ATOM 538 CG GLU A 39 8.379 2.195 2.921 1.00 0.00 C ATOM 539 CD GLU A 39 8.121 3.514 3.650 1.00 0.00 C ATOM 540 OE1 GLU A 39 9.054 4.289 3.783 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.993 3.730 4.064 1.00 0.00 O ATOM 0 H GLU A 39 6.930 1.387 0.541 1.00 0.00 H new ATOM 0 HA GLU A 39 7.652 4.152 1.224 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.245 1.547 1.049 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.894 3.062 1.644 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.448 1.637 2.817 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.060 1.573 3.502 1.00 0.00 H new ATOM 548 N ASP A 40 7.923 3.371 -1.729 1.00 0.00 N ATOM 549 CA ASP A 40 8.490 3.724 -3.060 1.00 0.00 C ATOM 550 C ASP A 40 8.650 5.242 -3.160 1.00 0.00 C ATOM 551 O ASP A 40 8.011 5.991 -2.448 1.00 0.00 O ATOM 552 CB ASP A 40 7.546 3.237 -4.162 1.00 0.00 C ATOM 553 CG ASP A 40 6.179 3.903 -3.995 1.00 0.00 C ATOM 554 OD1 ASP A 40 6.082 4.817 -3.192 1.00 0.00 O ATOM 555 OD2 ASP A 40 5.254 3.490 -4.674 1.00 0.00 O ATOM 0 H ASP A 40 7.005 2.928 -1.752 1.00 0.00 H new ATOM 0 HA ASP A 40 9.463 3.248 -3.178 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.961 3.474 -5.142 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.442 2.153 -4.114 1.00 0.00 H new ATOM 560 N ASN A 41 9.497 5.702 -4.039 1.00 0.00 N ATOM 561 CA ASN A 41 9.695 7.172 -4.185 1.00 0.00 C ATOM 562 C ASN A 41 9.721 7.822 -2.800 1.00 0.00 C ATOM 563 O ASN A 41 9.247 8.926 -2.612 1.00 0.00 O ATOM 564 CB ASN A 41 8.545 7.763 -5.003 1.00 0.00 C ATOM 565 CG ASN A 41 7.235 7.607 -4.229 1.00 0.00 C ATOM 566 OD1 ASN A 41 7.106 8.099 -3.126 1.00 0.00 O ATOM 567 ND2 ASN A 41 6.250 6.938 -4.764 1.00 0.00 N ATOM 0 H ASN A 41 10.061 5.124 -4.662 1.00 0.00 H new ATOM 0 HA ASN A 41 10.639 7.363 -4.695 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.735 8.816 -5.209 1.00 0.00 H new ATOM 0 HB3 ASN A 41 8.473 7.258 -5.966 1.00 0.00 H new ATOM 0 HD21 ASN A 41 5.372 6.829 -4.256 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.358 6.525 -5.690 1.00 0.00 H new ATOM 574 N CYS A 42 10.273 7.148 -1.828 1.00 0.00 N ATOM 575 CA CYS A 42 10.332 7.729 -0.458 1.00 0.00 C ATOM 576 C CYS A 42 11.608 7.257 0.242 1.00 0.00 C ATOM 577 O CYS A 42 12.202 6.267 -0.133 1.00 0.00 O ATOM 578 CB CYS A 42 9.111 7.273 0.344 1.00 0.00 C ATOM 579 SG CYS A 42 7.674 8.268 -0.127 1.00 0.00 S ATOM 0 H CYS A 42 10.686 6.220 -1.924 1.00 0.00 H new ATOM 0 HA CYS A 42 10.336 8.817 -0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.913 6.218 0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.304 7.377 1.412 1.00 0.00 H new ATOM 584 N GLY A 43 12.033 7.958 1.258 1.00 0.00 N ATOM 585 CA GLY A 43 13.269 7.548 1.981 1.00 0.00 C ATOM 586 C GLY A 43 13.250 8.125 3.397 1.00 0.00 C ATOM 587 O GLY A 43 14.099 8.951 3.690 1.00 0.00 O ATOM 588 OXT GLY A 43 12.387 7.733 4.164 1.00 0.00 O ATOM 0 H GLY A 43 11.577 8.797 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.335 6.461 2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.150 7.901 1.445 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 5.116 2.397 5.342 1.00 0.00 CA