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 NoAdj : A 28 ASNHD21 : A 28 ASN OD1 : A 44 CACA :(metal ligand) USER MOD NoAdj : A 28 ASNHD22 : A 28 ASN OD1 : A 44 CACA :(metal ligand) 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= -3.41! C(o=-3.4!,f=-3.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-1.3) USER MOD Single : A 18 THR OG1 : rot 54:sc= 1.15 USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= -0.844 (180deg=-1.51) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 26 HIS :FLIP no HE2:sc= -1.64 F(o=-3.3!,f=-1.6) USER MOD Single : A 35 ASN :FLIP amide:sc= -4.83! C(o=-13!,f=-4.8!) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 41 ASN : amide:sc= -6.54! C(o=-6.5!,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.582 -7.643 -9.583 1.00 0.00 N ATOM 2 CA GLY A 1 -12.548 -8.620 -9.024 1.00 0.00 C ATOM 3 C GLY A 1 -12.995 -9.951 -8.521 1.00 0.00 C ATOM 4 O GLY A 1 -14.050 -10.080 -7.932 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.106 -6.770 -9.887 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.064 -8.076 -10.396 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.280 -7.417 -8.846 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.809 -8.797 -9.806 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.032 -8.118 -8.206 1.00 0.00 H new ATOM 10 N SER A 2 -12.210 -10.971 -8.737 1.00 0.00 N ATOM 11 CA SER A 2 -12.602 -12.326 -8.258 1.00 0.00 C ATOM 12 C SER A 2 -12.813 -12.290 -6.743 1.00 0.00 C ATOM 13 O SER A 2 -13.687 -12.947 -6.213 1.00 0.00 O ATOM 14 CB SER A 2 -11.494 -13.326 -8.595 1.00 0.00 C ATOM 15 OG SER A 2 -11.219 -13.268 -9.988 1.00 0.00 O ATOM 0 H SER A 2 -11.315 -10.924 -9.224 1.00 0.00 H new ATOM 0 HA SER A 2 -13.528 -12.631 -8.747 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.594 -13.096 -8.025 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.800 -14.334 -8.314 1.00 0.00 H new ATOM 0 HG SER A 2 -10.508 -13.906 -10.208 1.00 0.00 H new ATOM 21 N GLN A 3 -12.019 -11.528 -6.042 1.00 0.00 N ATOM 22 CA GLN A 3 -12.176 -11.451 -4.562 1.00 0.00 C ATOM 23 C GLN A 3 -11.524 -10.166 -4.046 1.00 0.00 C ATOM 24 O GLN A 3 -11.353 -9.979 -2.859 1.00 0.00 O ATOM 25 CB GLN A 3 -11.500 -12.661 -3.914 1.00 0.00 C ATOM 26 CG GLN A 3 -10.020 -12.688 -4.302 1.00 0.00 C ATOM 27 CD GLN A 3 -9.238 -11.735 -3.397 1.00 0.00 C ATOM 28 OE1 GLN A 3 -9.185 -11.923 -2.197 1.00 0.00 O ATOM 29 NE2 GLN A 3 -8.622 -10.712 -3.924 1.00 0.00 N ATOM 0 H GLN A 3 -11.269 -10.956 -6.430 1.00 0.00 H new ATOM 0 HA GLN A 3 -13.236 -11.448 -4.309 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -11.602 -12.610 -2.830 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -11.988 -13.580 -4.237 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -9.627 -13.700 -4.208 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.901 -12.395 -5.345 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -8.666 -10.553 -4.931 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -8.097 -10.071 -3.329 1.00 0.00 H new ATOM 38 N ASP A 4 -11.161 -9.279 -4.931 1.00 0.00 N ATOM 39 CA ASP A 4 -10.521 -8.007 -4.491 1.00 0.00 C ATOM 40 C ASP A 4 -11.529 -7.177 -3.693 1.00 0.00 C ATOM 41 O ASP A 4 -12.698 -7.121 -4.021 1.00 0.00 O ATOM 42 CB ASP A 4 -10.065 -7.214 -5.718 1.00 0.00 C ATOM 43 CG ASP A 4 -8.951 -7.980 -6.436 1.00 0.00 C ATOM 44 OD1 ASP A 4 -8.370 -8.858 -5.819 1.00 0.00 O ATOM 45 OD2 ASP A 4 -8.698 -7.674 -7.590 1.00 0.00 O ATOM 0 H ASP A 4 -11.280 -9.380 -5.939 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.659 -8.233 -3.863 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.905 -7.054 -6.394 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.708 -6.230 -5.416 1.00 0.00 H new ATOM 50 N VAL A 5 -11.086 -6.531 -2.650 1.00 0.00 N ATOM 51 CA VAL A 5 -12.020 -5.706 -1.832 1.00 0.00 C ATOM 52 C VAL A 5 -11.789 -4.224 -2.134 1.00 0.00 C ATOM 53 O VAL A 5 -10.667 -3.764 -2.208 1.00 0.00 O ATOM 54 CB VAL A 5 -11.766 -5.970 -0.347 1.00 0.00 C ATOM 55 CG1 VAL A 5 -12.783 -5.193 0.491 1.00 0.00 C ATOM 56 CG2 VAL A 5 -11.912 -7.467 -0.064 1.00 0.00 C ATOM 0 H VAL A 5 -10.118 -6.538 -2.329 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.049 -5.970 -2.077 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.758 -5.646 -0.088 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.602 -5.381 1.549 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.682 -4.127 0.289 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.791 -5.517 0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.731 -7.657 0.994 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.920 -7.790 -0.323 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.189 -8.022 -0.661 1.00 0.00 H new ATOM 66 N LYS A 6 -12.842 -3.474 -2.307 1.00 0.00 N ATOM 67 CA LYS A 6 -12.683 -2.022 -2.603 1.00 0.00 C ATOM 68 C LYS A 6 -12.341 -1.274 -1.313 1.00 0.00 C ATOM 69 O LYS A 6 -12.965 -1.465 -0.288 1.00 0.00 O ATOM 70 CB LYS A 6 -13.989 -1.471 -3.180 1.00 0.00 C ATOM 71 CG LYS A 6 -13.751 -0.064 -3.730 1.00 0.00 C ATOM 72 CD LYS A 6 -15.064 0.500 -4.276 1.00 0.00 C ATOM 73 CE LYS A 6 -14.786 1.796 -5.040 1.00 0.00 C ATOM 74 NZ LYS A 6 -16.075 2.410 -5.462 1.00 0.00 N ATOM 0 H LYS A 6 -13.806 -3.804 -2.256 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.880 -1.885 -3.328 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.354 -2.125 -3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.758 -1.446 -2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.363 0.584 -2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.999 -0.093 -4.519 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.539 -0.228 -4.934 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.758 0.690 -3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.230 2.490 -4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.166 1.590 -5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.886 3.291 -5.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -16.589 1.748 -6.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -16.651 2.620 -4.622 1.00 0.00 H new ATOM 88 N CYS A 7 -11.352 -0.423 -1.354 1.00 0.00 N ATOM 89 CA CYS A 7 -10.970 0.336 -0.131 1.00 0.00 C ATOM 90 C CYS A 7 -11.579 1.739 -0.209 1.00 0.00 C ATOM 91 O CYS A 7 -11.575 2.372 -1.246 1.00 0.00 O ATOM 92 CB CYS A 7 -9.445 0.422 -0.038 1.00 0.00 C ATOM 93 SG CYS A 7 -8.738 -1.238 -0.173 1.00 0.00 S ATOM 0 H CYS A 7 -10.792 -0.221 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.345 -0.171 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.057 1.060 -0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.153 0.878 0.908 1.00 0.00 H new ATOM 98 N SER A 8 -12.120 2.221 0.877 1.00 0.00 N ATOM 99 CA SER A 8 -12.738 3.575 0.863 1.00 0.00 C ATOM 100 C SER A 8 -11.640 4.637 0.767 1.00 0.00 C ATOM 101 O SER A 8 -10.465 4.330 0.768 1.00 0.00 O ATOM 102 CB SER A 8 -13.537 3.784 2.150 1.00 0.00 C ATOM 103 OG SER A 8 -14.585 2.826 2.212 1.00 0.00 O ATOM 0 H SER A 8 -12.160 1.735 1.773 1.00 0.00 H new ATOM 0 HA SER A 8 -13.403 3.661 0.004 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.885 3.683 3.017 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.949 4.793 2.176 1.00 0.00 H new ATOM 0 HG SER A 8 -15.098 2.956 3.037 1.00 0.00 H new ATOM 109 N LEU A 9 -12.014 5.885 0.684 1.00 0.00 N ATOM 110 CA LEU A 9 -10.992 6.964 0.588 1.00 0.00 C ATOM 111 C LEU A 9 -10.142 6.976 1.860 1.00 0.00 C ATOM 112 O LEU A 9 -10.534 6.454 2.885 1.00 0.00 O ATOM 113 CB LEU A 9 -11.690 8.315 0.428 1.00 0.00 C ATOM 114 CG LEU A 9 -12.193 8.464 -1.009 1.00 0.00 C ATOM 115 CD1 LEU A 9 -13.270 7.414 -1.284 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.786 9.862 -1.199 1.00 0.00 C ATOM 0 H LEU A 9 -12.983 6.203 0.679 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.352 6.782 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.524 8.390 1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.000 9.123 0.668 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.362 8.323 -1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.629 7.520 -2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.850 6.417 -1.148 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -14.101 7.555 -0.592 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.145 9.969 -2.223 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.616 10.002 -0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.020 10.612 -1.003 1.00 0.00 H new ATOM 128 N GLY A 10 -8.980 7.568 1.804 1.00 0.00 N ATOM 129 CA GLY A 10 -8.104 7.606 3.009 1.00 0.00 C ATOM 130 C GLY A 10 -7.208 6.367 3.030 1.00 0.00 C ATOM 131 O GLY A 10 -6.308 6.254 3.838 1.00 0.00 O ATOM 0 H GLY A 10 -8.600 8.027 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.493 8.509 2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.712 7.643 3.913 1.00 0.00 H new ATOM 135 N TYR A 11 -7.446 5.436 2.147 1.00 0.00 N ATOM 136 CA TYR A 11 -6.606 4.206 2.117 1.00 0.00 C ATOM 137 C TYR A 11 -6.158 3.929 0.680 1.00 0.00 C ATOM 138 O TYR A 11 -6.829 4.284 -0.269 1.00 0.00 O ATOM 139 CB TYR A 11 -7.422 3.019 2.632 1.00 0.00 C ATOM 140 CG TYR A 11 -8.018 3.363 3.976 1.00 0.00 C ATOM 141 CD1 TYR A 11 -7.289 3.124 5.147 1.00 0.00 C ATOM 142 CD2 TYR A 11 -9.301 3.919 4.051 1.00 0.00 C ATOM 143 CE1 TYR A 11 -7.842 3.443 6.394 1.00 0.00 C ATOM 144 CE2 TYR A 11 -9.853 4.238 5.297 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.124 4.001 6.468 1.00 0.00 C ATOM 146 OH TYR A 11 -9.669 4.315 7.696 1.00 0.00 O ATOM 0 H TYR A 11 -8.186 5.474 1.446 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.731 4.349 2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.213 2.773 1.924 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.787 2.138 2.719 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.300 2.694 5.089 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -9.864 4.102 3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.280 3.259 7.298 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -10.842 4.667 5.355 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.564 4.694 7.569 1.00 0.00 H new ATOM 156 N PHE A 12 -5.028 3.300 0.512 1.00 0.00 N ATOM 157 CA PHE A 12 -4.536 3.003 -0.863 1.00 0.00 C ATOM 158 C PHE A 12 -3.811 1.656 -0.866 1.00 0.00 C ATOM 159 O PHE A 12 -3.183 1.278 0.103 1.00 0.00 O ATOM 160 CB PHE A 12 -3.570 4.104 -1.308 1.00 0.00 C ATOM 161 CG PHE A 12 -2.338 4.074 -0.437 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.412 4.503 0.894 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.122 3.618 -0.958 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.269 4.476 1.703 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.020 3.591 -0.149 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.053 4.020 1.181 1.00 0.00 C ATOM 0 H PHE A 12 -4.423 2.978 1.268 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.381 2.962 -1.550 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.294 3.960 -2.352 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.054 5.078 -1.238 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.350 4.855 1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.065 3.287 -1.984 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.326 4.807 2.729 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.958 3.239 -0.552 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.829 3.999 1.804 1.00 0.00 H new ATOM 176 N PRO A 13 -3.902 0.939 -1.953 1.00 0.00 N ATOM 177 CA PRO A 13 -3.234 -0.385 -2.106 1.00 0.00 C ATOM 178 C PRO A 13 -1.714 -0.256 -2.233 1.00 0.00 C ATOM 179 O PRO A 13 -1.205 0.713 -2.761 1.00 0.00 O ATOM 180 CB PRO A 13 -3.841 -0.955 -3.411 1.00 0.00 C ATOM 181 CG PRO A 13 -4.284 0.244 -4.183 1.00 0.00 C ATOM 182 CD PRO A 13 -4.654 1.319 -3.159 1.00 0.00 C ATOM 0 HA PRO A 13 -3.395 -1.023 -1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.106 -1.535 -3.969 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.678 -1.621 -3.200 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.489 0.595 -4.841 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.138 0.002 -4.815 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.374 2.314 -3.506 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.727 1.337 -2.970 1.00 0.00 H new ATOM 190 N CYS A 14 -0.984 -1.226 -1.753 1.00 0.00 N ATOM 191 CA CYS A 14 0.502 -1.159 -1.850 1.00 0.00 C ATOM 192 C CYS A 14 0.945 -1.642 -3.232 1.00 0.00 C ATOM 193 O CYS A 14 2.090 -1.497 -3.613 1.00 0.00 O ATOM 194 CB CYS A 14 1.123 -2.053 -0.775 1.00 0.00 C ATOM 195 SG CYS A 14 1.397 -1.084 0.730 1.00 0.00 S ATOM 0 H CYS A 14 -1.352 -2.061 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 14 0.830 -0.130 -1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.465 -2.896 -0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.067 -2.467 -1.131 1.00 0.00 H new ATOM 200 N GLY A 15 0.049 -2.216 -3.988 1.00 0.00 N ATOM 201 CA GLY A 15 0.420 -2.709 -5.344 1.00 0.00 C ATOM 202 C GLY A 15 -0.360 -3.986 -5.656 1.00 0.00 C ATOM 203 O GLY A 15 -1.570 -4.026 -5.560 1.00 0.00 O ATOM 0 H GLY A 15 -0.925 -2.365 -3.724 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.203 -1.946 -6.092 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.491 -2.905 -5.390 1.00 0.00 H new ATOM 207 N ASN A 16 0.325 -5.033 -6.031 1.00 0.00 N ATOM 208 CA ASN A 16 -0.378 -6.308 -6.346 1.00 0.00 C ATOM 209 C ASN A 16 -0.697 -7.049 -5.047 1.00 0.00 C ATOM 210 O ASN A 16 -1.137 -8.182 -5.059 1.00 0.00 O ATOM 211 CB ASN A 16 0.519 -7.182 -7.226 1.00 0.00 C ATOM 212 CG ASN A 16 0.810 -6.454 -8.540 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.085 -5.559 -8.925 1.00 0.00 O ATOM 214 ND2 ASN A 16 1.848 -6.805 -9.250 1.00 0.00 N ATOM 0 H ASN A 16 1.340 -5.060 -6.132 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.305 -6.090 -6.876 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.451 -7.404 -6.707 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.031 -8.136 -7.427 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.050 -6.327 -10.128 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.457 -7.557 -8.926 1.00 0.00 H new ATOM 221 N ILE A 17 -0.478 -6.420 -3.925 1.00 0.00 N ATOM 222 CA ILE A 17 -0.766 -7.090 -2.626 1.00 0.00 C ATOM 223 C ILE A 17 -2.225 -6.839 -2.236 1.00 0.00 C ATOM 224 O ILE A 17 -2.706 -5.724 -2.276 1.00 0.00 O ATOM 225 CB ILE A 17 0.155 -6.521 -1.544 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.571 -6.379 -2.106 1.00 0.00 C ATOM 227 CG2 ILE A 17 0.176 -7.468 -0.343 1.00 0.00 C ATOM 228 CD1 ILE A 17 1.994 -7.692 -2.767 1.00 0.00 C ATOM 0 H ILE A 17 -0.112 -5.471 -3.852 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.594 -8.162 -2.724 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.212 -5.544 -1.230 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.605 -5.567 -2.832 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.266 -6.122 -1.307 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.832 -7.063 0.428 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.833 -7.572 0.056 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.544 -8.445 -0.656 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.003 -7.590 -3.167 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.976 -8.493 -2.028 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.305 -7.930 -3.577 1.00 0.00 H new ATOM 240 N THR A 18 -2.933 -7.869 -1.860 1.00 0.00 N ATOM 241 CA THR A 18 -4.362 -7.692 -1.477 1.00 0.00 C ATOM 242 C THR A 18 -4.442 -7.081 -0.077 1.00 0.00 C ATOM 243 O THR A 18 -4.572 -7.779 0.909 1.00 0.00 O ATOM 244 CB THR A 18 -5.064 -9.051 -1.482 1.00 0.00 C ATOM 245 OG1 THR A 18 -4.453 -9.900 -0.522 1.00 0.00 O ATOM 246 CG2 THR A 18 -4.950 -9.681 -2.871 1.00 0.00 C ATOM 0 H THR A 18 -2.583 -8.825 -1.802 1.00 0.00 H new ATOM 0 HA THR A 18 -4.850 -7.029 -2.191 1.00 0.00 H new ATOM 0 HB THR A 18 -6.117 -8.918 -1.232 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.444 -9.454 0.351 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.450 -10.649 -2.874 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.420 -9.028 -3.606 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.898 -9.815 -3.124 1.00 0.00 H new ATOM 254 N LYS A 19 -4.366 -5.782 0.020 1.00 0.00 N ATOM 255 CA LYS A 19 -4.453 -5.128 1.356 1.00 0.00 C ATOM 256 C LYS A 19 -4.539 -3.611 1.176 1.00 0.00 C ATOM 257 O LYS A 19 -4.263 -3.084 0.116 1.00 0.00 O ATOM 258 CB LYS A 19 -3.207 -5.473 2.174 1.00 0.00 C ATOM 259 CG LYS A 19 -1.954 -5.103 1.379 1.00 0.00 C ATOM 260 CD LYS A 19 -0.728 -5.183 2.291 1.00 0.00 C ATOM 261 CE LYS A 19 -0.663 -6.565 2.940 1.00 0.00 C ATOM 262 NZ LYS A 19 0.728 -6.831 3.407 1.00 0.00 N ATOM 0 H LYS A 19 -4.247 -5.145 -0.768 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.341 -5.484 1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.221 -4.935 3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.198 -6.537 2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.835 -5.779 0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.053 -4.097 0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.179 -4.997 1.716 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.782 -4.411 3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.356 -6.617 3.780 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.970 -7.329 2.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.828 -7.839 3.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.400 -6.585 2.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.927 -6.255 4.250 1.00 0.00 H new ATOM 276 N CYS A 20 -4.923 -2.903 2.203 1.00 0.00 N ATOM 277 CA CYS A 20 -5.019 -1.420 2.090 1.00 0.00 C ATOM 278 C CYS A 20 -4.532 -0.798 3.403 1.00 0.00 C ATOM 279 O CYS A 20 -4.787 -1.319 4.470 1.00 0.00 O ATOM 280 CB CYS A 20 -6.471 -1.023 1.817 1.00 0.00 C ATOM 281 SG CYS A 20 -6.749 -0.947 0.031 1.00 0.00 S ATOM 0 H CYS A 20 -5.174 -3.287 3.114 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.401 -1.061 1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.149 -1.746 2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.686 -0.056 2.271 1.00 0.00 H new ATOM 286 N LEU A 21 -3.846 0.309 3.336 1.00 0.00 N ATOM 287 CA LEU A 21 -3.354 0.958 4.584 1.00 0.00 C ATOM 288 C LEU A 21 -3.600 2.465 4.504 1.00 0.00 C ATOM 289 O LEU A 21 -3.580 3.051 3.439 1.00 0.00 O ATOM 290 CB LEU A 21 -1.856 0.691 4.741 1.00 0.00 C ATOM 291 CG LEU A 21 -1.623 -0.803 4.969 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.121 -1.092 4.977 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.226 -1.211 6.315 1.00 0.00 C ATOM 0 H LEU A 21 -3.605 0.793 2.471 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.886 0.548 5.442 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.322 1.021 3.850 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.460 1.263 5.580 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.097 -1.371 4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.044 -2.157 5.140 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.311 -0.800 4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.354 -0.525 5.777 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.061 -2.276 6.480 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.750 -0.642 7.114 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.297 -1.006 6.311 1.00 0.00 H new ATOM 305 N PRO A 22 -3.831 3.087 5.628 1.00 0.00 N ATOM 306 CA PRO A 22 -4.084 4.555 5.703 1.00 0.00 C ATOM 307 C PRO A 22 -2.864 5.375 5.275 1.00 0.00 C ATOM 308 O PRO A 22 -1.746 4.901 5.299 1.00 0.00 O ATOM 309 CB PRO A 22 -4.431 4.800 7.190 1.00 0.00 C ATOM 310 CG PRO A 22 -3.862 3.631 7.924 1.00 0.00 C ATOM 311 CD PRO A 22 -3.876 2.452 6.953 1.00 0.00 C ATOM 0 HA PRO A 22 -4.879 4.866 5.026 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.000 5.736 7.546 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.509 4.870 7.336 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.847 3.843 8.261 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.453 3.407 8.812 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.021 1.794 7.110 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.773 1.844 7.075 1.00 0.00 H new ATOM 319 N GLN A 23 -3.071 6.602 4.881 1.00 0.00 N ATOM 320 CA GLN A 23 -1.925 7.449 4.444 1.00 0.00 C ATOM 321 C GLN A 23 -0.934 7.603 5.598 1.00 0.00 C ATOM 322 O GLN A 23 0.233 7.876 5.394 1.00 0.00 O ATOM 323 CB GLN A 23 -2.441 8.828 4.026 1.00 0.00 C ATOM 324 CG GLN A 23 -3.354 8.684 2.806 1.00 0.00 C ATOM 325 CD GLN A 23 -3.924 10.053 2.431 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.839 10.991 3.199 1.00 0.00 O ATOM 327 NE2 GLN A 23 -4.504 10.210 1.273 1.00 0.00 N ATOM 0 H GLN A 23 -3.984 7.055 4.843 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.425 6.976 3.598 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.987 9.289 4.849 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.604 9.485 3.791 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -2.795 8.269 1.967 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.164 7.988 3.025 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.576 9.423 0.628 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.886 11.119 1.013 1.00 0.00 H new ATOM 336 N LEU A 24 -1.386 7.430 6.809 1.00 0.00 N ATOM 337 CA LEU A 24 -0.471 7.579 7.975 1.00 0.00 C ATOM 338 C LEU A 24 0.714 6.623 7.819 1.00 0.00 C ATOM 339 O LEU A 24 1.824 6.928 8.204 1.00 0.00 O ATOM 340 CB LEU A 24 -1.227 7.246 9.264 1.00 0.00 C ATOM 341 CG LEU A 24 -2.065 8.451 9.691 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.060 8.802 8.583 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.829 8.111 10.972 1.00 0.00 C ATOM 0 H LEU A 24 -2.350 7.192 7.042 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.107 8.605 8.022 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.870 6.380 9.107 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.523 6.982 10.053 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.409 9.303 9.872 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.657 9.661 8.889 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.517 9.044 7.669 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.716 7.951 8.400 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.427 8.969 11.278 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.484 7.259 10.790 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.121 7.862 11.763 1.00 0.00 H new ATOM 355 N LEU A 25 0.485 5.467 7.256 1.00 0.00 N ATOM 356 CA LEU A 25 1.596 4.489 7.088 1.00 0.00 C ATOM 357 C LEU A 25 2.216 4.653 5.699 1.00 0.00 C ATOM 358 O LEU A 25 3.001 3.838 5.259 1.00 0.00 O ATOM 359 CB LEU A 25 1.050 3.067 7.238 1.00 0.00 C ATOM 360 CG LEU A 25 0.273 2.954 8.549 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.247 1.525 8.715 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.197 3.296 9.720 1.00 0.00 C ATOM 0 H LEU A 25 -0.422 5.159 6.906 1.00 0.00 H new ATOM 0 HA LEU A 25 2.356 4.669 7.848 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.401 2.825 6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.869 2.348 7.226 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.568 3.647 8.532 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.801 1.446 9.650 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.905 1.278 7.882 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.594 0.831 8.731 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.644 3.216 10.656 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.038 2.602 9.735 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.569 4.314 9.605 1.00 0.00 H new ATOM 374 N HIS A 26 1.871 5.703 5.004 1.00 0.00 N ATOM 375 CA HIS A 26 2.446 5.920 3.647 1.00 0.00 C ATOM 376 C HIS A 26 3.790 6.642 3.773 1.00 0.00 C ATOM 377 O HIS A 26 3.875 7.722 4.324 1.00 0.00 O ATOM 378 CB HIS A 26 1.486 6.773 2.814 1.00 0.00 C ATOM 379 CG HIS A 26 2.119 7.089 1.487 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.295 6.336 0.352 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.671 8.332 1.208 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 2.944 7.097 -0.613 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 3.149 8.290 -0.050 1.00 0.00 N flip ATOM 0 H HIS A 26 1.216 6.419 5.318 1.00 0.00 H new ATOM 0 HA HIS A 26 2.593 4.957 3.158 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.547 6.241 2.663 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.248 7.695 3.344 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.996 5.368 0.235 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.710 9.178 1.878 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.224 6.788 -1.609 1.00 0.00 H new ATOM 392 N CYS A 27 4.838 6.055 3.266 1.00 0.00 N ATOM 393 CA CYS A 27 6.174 6.710 3.354 1.00 0.00 C ATOM 394 C CYS A 27 6.449 7.113 4.805 1.00 0.00 C ATOM 395 O CYS A 27 7.121 8.089 5.071 1.00 0.00 O ATOM 396 CB CYS A 27 6.189 7.957 2.468 1.00 0.00 C ATOM 397 SG CYS A 27 5.944 7.472 0.741 1.00 0.00 S ATOM 0 H CYS A 27 4.828 5.151 2.795 1.00 0.00 H new ATOM 0 HA CYS A 27 6.943 6.015 3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.404 8.646 2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.137 8.483 2.578 1.00 0.00 H new ATOM 402 N ASN A 28 5.936 6.366 5.745 1.00 0.00 N ATOM 403 CA ASN A 28 6.172 6.705 7.176 1.00 0.00 C ATOM 404 C ASN A 28 7.486 6.074 7.640 1.00 0.00 C ATOM 405 O ASN A 28 7.835 6.126 8.802 1.00 0.00 O ATOM 406 CB ASN A 28 5.019 6.163 8.024 1.00 0.00 C ATOM 407 CG ASN A 28 5.038 4.633 7.995 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.699 4.038 7.168 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.335 3.968 8.871 1.00 0.00 N ATOM 0 H ASN A 28 5.364 5.537 5.583 1.00 0.00 H new ATOM 0 HA ASN A 28 6.230 7.788 7.289 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.110 6.519 9.050 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.068 6.533 7.642 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.341 2.948 8.861 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.780 4.468 9.565 1.00 0.00 H new ATOM 416 N GLY A 29 8.219 5.479 6.739 1.00 0.00 N ATOM 417 CA GLY A 29 9.517 4.857 7.125 1.00 0.00 C ATOM 418 C GLY A 29 9.257 3.620 7.986 1.00 0.00 C ATOM 419 O GLY A 29 9.959 3.359 8.943 1.00 0.00 O ATOM 0 H GLY A 29 7.975 5.397 5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.079 4.580 6.233 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.126 5.574 7.675 1.00 0.00 H new ATOM 423 N VAL A 30 8.253 2.855 7.654 1.00 0.00 N ATOM 424 CA VAL A 30 7.951 1.635 8.454 1.00 0.00 C ATOM 425 C VAL A 30 7.555 0.494 7.514 1.00 0.00 C ATOM 426 O VAL A 30 6.856 0.693 6.541 1.00 0.00 O ATOM 427 CB VAL A 30 6.799 1.927 9.416 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.548 0.705 10.301 1.00 0.00 C ATOM 429 CG2 VAL A 30 7.162 3.126 10.295 1.00 0.00 C ATOM 0 H VAL A 30 7.630 3.022 6.864 1.00 0.00 H new ATOM 0 HA VAL A 30 8.834 1.347 9.024 1.00 0.00 H new ATOM 0 HB VAL A 30 5.898 2.152 8.845 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.727 0.915 10.986 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.290 -0.150 9.676 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.448 0.478 10.872 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.342 3.336 10.981 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.063 2.900 10.865 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.340 3.998 9.666 1.00 0.00 H new ATOM 439 N ASP A 31 7.998 -0.701 7.797 1.00 0.00 N ATOM 440 CA ASP A 31 7.639 -1.854 6.925 1.00 0.00 C ATOM 441 C ASP A 31 6.265 -2.393 7.331 1.00 0.00 C ATOM 442 O ASP A 31 6.030 -2.724 8.476 1.00 0.00 O ATOM 443 CB ASP A 31 8.686 -2.959 7.084 1.00 0.00 C ATOM 444 CG ASP A 31 10.035 -2.463 6.561 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.044 -1.479 5.840 1.00 0.00 O ATOM 446 OD2 ASP A 31 11.038 -3.076 6.890 1.00 0.00 O ATOM 0 H ASP A 31 8.593 -0.928 8.594 1.00 0.00 H new ATOM 0 HA ASP A 31 7.609 -1.527 5.886 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.773 -3.244 8.132 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.377 -3.849 6.536 1.00 0.00 H new ATOM 451 N ASP A 32 5.355 -2.483 6.399 1.00 0.00 N ATOM 452 CA ASP A 32 3.998 -3.000 6.731 1.00 0.00 C ATOM 453 C ASP A 32 3.524 -3.938 5.619 1.00 0.00 C ATOM 454 O ASP A 32 3.264 -5.102 5.845 1.00 0.00 O ATOM 455 CB ASP A 32 3.024 -1.828 6.860 1.00 0.00 C ATOM 456 CG ASP A 32 3.483 -0.679 5.960 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.621 -0.904 4.769 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.691 0.405 6.478 1.00 0.00 O ATOM 0 H ASP A 32 5.493 -2.221 5.423 1.00 0.00 H new ATOM 0 HA ASP A 32 4.037 -3.545 7.674 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.019 -2.144 6.579 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.975 -1.495 7.897 1.00 0.00 H new ATOM 463 N CYS A 33 3.411 -3.438 4.418 1.00 0.00 N ATOM 464 CA CYS A 33 2.955 -4.302 3.293 1.00 0.00 C ATOM 465 C CYS A 33 3.999 -5.394 3.041 1.00 0.00 C ATOM 466 O CYS A 33 3.690 -6.445 2.515 1.00 0.00 O ATOM 467 CB CYS A 33 2.760 -3.446 2.040 1.00 0.00 C ATOM 468 SG CYS A 33 1.267 -2.440 2.222 1.00 0.00 S ATOM 0 H CYS A 33 3.614 -2.470 4.168 1.00 0.00 H new ATOM 0 HA CYS A 33 2.005 -4.773 3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.627 -2.804 1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.676 -4.084 1.160 1.00 0.00 H new ATOM 473 N GLY A 34 5.223 -5.166 3.432 1.00 0.00 N ATOM 474 CA GLY A 34 6.277 -6.198 3.223 1.00 0.00 C ATOM 475 C GLY A 34 6.975 -5.955 1.885 1.00 0.00 C ATOM 476 O GLY A 34 8.156 -6.198 1.736 1.00 0.00 O ATOM 0 H GLY A 34 5.538 -4.309 3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.003 -6.161 4.035 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.833 -7.194 3.238 1.00 0.00 H new ATOM 480 N ASN A 35 6.255 -5.475 0.908 1.00 0.00 N ATOM 481 CA ASN A 35 6.880 -5.214 -0.420 1.00 0.00 C ATOM 482 C ASN A 35 7.499 -3.815 -0.426 1.00 0.00 C ATOM 483 O ASN A 35 8.006 -3.354 -1.428 1.00 0.00 O ATOM 484 CB ASN A 35 5.811 -5.303 -1.513 1.00 0.00 C ATOM 485 CG ASN A 35 4.738 -4.240 -1.267 1.00 0.00 C ATOM 486 OD1 ASN A 35 4.813 -3.491 -0.201 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 3.823 -4.091 -2.052 1.00 0.00 N flip ATOM 0 H ASN A 35 5.262 -5.252 0.972 1.00 0.00 H new ATOM 0 HA ASN A 35 7.656 -5.956 -0.609 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.265 -5.156 -2.493 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.361 -6.296 -1.516 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.765 -4.677 -2.885 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.113 -3.380 -1.878 1.00 0.00 H new ATOM 494 N GLN A 36 7.462 -3.137 0.689 1.00 0.00 N ATOM 495 CA GLN A 36 8.046 -1.768 0.748 1.00 0.00 C ATOM 496 C GLN A 36 7.545 -0.949 -0.443 1.00 0.00 C ATOM 497 O GLN A 36 8.119 0.060 -0.802 1.00 0.00 O ATOM 498 CB GLN A 36 9.572 -1.861 0.696 1.00 0.00 C ATOM 499 CG GLN A 36 10.080 -2.623 1.922 1.00 0.00 C ATOM 500 CD GLN A 36 11.598 -2.780 1.833 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.179 -2.607 0.780 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.272 -3.105 2.903 1.00 0.00 N ATOM 0 H GLN A 36 7.053 -3.472 1.561 1.00 0.00 H new ATOM 0 HA GLN A 36 7.743 -1.284 1.676 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.885 -2.369 -0.216 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.007 -0.862 0.670 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.812 -2.087 2.833 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.605 -3.603 1.977 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.785 -3.250 3.788 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.285 -3.213 2.854 1.00 0.00 H new ATOM 511 N ALA A 37 6.476 -1.376 -1.060 1.00 0.00 N ATOM 512 CA ALA A 37 5.940 -0.622 -2.229 1.00 0.00 C ATOM 513 C ALA A 37 5.447 0.752 -1.766 1.00 0.00 C ATOM 514 O ALA A 37 5.589 1.738 -2.461 1.00 0.00 O ATOM 515 CB ALA A 37 4.775 -1.400 -2.846 1.00 0.00 C ATOM 0 H ALA A 37 5.952 -2.213 -0.805 1.00 0.00 H new ATOM 0 HA ALA A 37 6.727 -0.495 -2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.382 -0.850 -3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.124 -2.379 -3.174 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.988 -1.526 -2.103 1.00 0.00 H new ATOM 521 N ASP A 38 4.869 0.823 -0.599 1.00 0.00 N ATOM 522 CA ASP A 38 4.370 2.134 -0.094 1.00 0.00 C ATOM 523 C ASP A 38 5.556 3.059 0.184 1.00 0.00 C ATOM 524 O ASP A 38 5.446 4.266 0.109 1.00 0.00 O ATOM 525 CB ASP A 38 3.579 1.915 1.197 1.00 0.00 C ATOM 526 CG ASP A 38 4.267 0.840 2.042 1.00 0.00 C ATOM 527 OD1 ASP A 38 3.993 -0.327 1.817 1.00 0.00 O ATOM 528 OD2 ASP A 38 5.055 1.204 2.899 1.00 0.00 O ATOM 0 H ASP A 38 4.720 0.031 0.027 1.00 0.00 H new ATOM 0 HA ASP A 38 3.723 2.590 -0.843 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.514 2.847 1.758 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.559 1.611 0.964 1.00 0.00 H new ATOM 533 N GLU A 39 6.691 2.502 0.506 1.00 0.00 N ATOM 534 CA GLU A 39 7.885 3.349 0.784 1.00 0.00 C ATOM 535 C GLU A 39 8.570 3.713 -0.536 1.00 0.00 C ATOM 536 O GLU A 39 9.658 4.256 -0.553 1.00 0.00 O ATOM 537 CB GLU A 39 8.864 2.578 1.671 1.00 0.00 C ATOM 538 CG GLU A 39 8.240 2.359 3.051 1.00 0.00 C ATOM 539 CD GLU A 39 8.019 3.711 3.732 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.960 4.487 3.783 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.914 3.948 4.190 1.00 0.00 O ATOM 0 H GLU A 39 6.843 1.497 0.589 1.00 0.00 H new ATOM 0 HA GLU A 39 7.573 4.260 1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.107 1.619 1.214 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.798 3.132 1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.292 1.830 2.953 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.892 1.735 3.662 1.00 0.00 H new ATOM 548 N ASP A 40 7.943 3.417 -1.642 1.00 0.00 N ATOM 549 CA ASP A 40 8.560 3.747 -2.958 1.00 0.00 C ATOM 550 C ASP A 40 8.769 5.258 -3.059 1.00 0.00 C ATOM 551 O ASP A 40 8.045 6.036 -2.470 1.00 0.00 O ATOM 552 CB ASP A 40 7.634 3.283 -4.084 1.00 0.00 C ATOM 553 CG ASP A 40 7.613 1.754 -4.133 1.00 0.00 C ATOM 554 OD1 ASP A 40 8.408 1.148 -3.434 1.00 0.00 O ATOM 555 OD2 ASP A 40 6.802 1.216 -4.868 1.00 0.00 O ATOM 0 H ASP A 40 7.032 2.962 -1.691 1.00 0.00 H new ATOM 0 HA ASP A 40 9.522 3.242 -3.046 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.626 3.666 -3.921 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.976 3.683 -5.038 1.00 0.00 H new ATOM 560 N ASN A 41 9.755 5.682 -3.801 1.00 0.00 N ATOM 561 CA ASN A 41 10.009 7.144 -3.940 1.00 0.00 C ATOM 562 C ASN A 41 9.850 7.820 -2.577 1.00 0.00 C ATOM 563 O ASN A 41 9.267 8.879 -2.463 1.00 0.00 O ATOM 564 CB ASN A 41 9.004 7.743 -4.926 1.00 0.00 C ATOM 565 CG ASN A 41 7.604 7.710 -4.312 1.00 0.00 C ATOM 566 OD1 ASN A 41 6.904 6.723 -4.421 1.00 0.00 O ATOM 567 ND2 ASN A 41 7.162 8.756 -3.668 1.00 0.00 N ATOM 0 H ASN A 41 10.396 5.079 -4.317 1.00 0.00 H new ATOM 0 HA ASN A 41 11.022 7.304 -4.310 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.283 8.769 -5.167 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.016 7.181 -5.860 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.229 8.745 -3.256 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.750 9.585 -3.577 1.00 0.00 H new ATOM 574 N CYS A 42 10.365 7.215 -1.541 1.00 0.00 N ATOM 575 CA CYS A 42 10.245 7.824 -0.186 1.00 0.00 C ATOM 576 C CYS A 42 11.444 7.409 0.668 1.00 0.00 C ATOM 577 O CYS A 42 11.639 7.900 1.762 1.00 0.00 O ATOM 578 CB CYS A 42 8.954 7.342 0.477 1.00 0.00 C ATOM 579 SG CYS A 42 7.545 8.239 -0.221 1.00 0.00 S ATOM 0 H CYS A 42 10.863 6.326 -1.575 1.00 0.00 H new ATOM 0 HA CYS A 42 10.223 8.910 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.830 6.270 0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.004 7.503 1.554 1.00 0.00 H new ATOM 584 N GLY A 43 12.250 6.507 0.179 1.00 0.00 N ATOM 585 CA GLY A 43 13.436 6.061 0.964 1.00 0.00 C ATOM 586 C GLY A 43 14.423 5.347 0.039 1.00 0.00 C ATOM 587 O GLY A 43 14.275 4.149 -0.140 1.00 0.00 O ATOM 588 OXT GLY A 43 15.309 6.009 -0.474 1.00 0.00 O ATOM 0 H GLY A 43 12.139 6.059 -0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.917 6.919 1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 43 13.124 5.392 1.766 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 5.139 2.278 5.284 1.00 0.00 CA