USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 373 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 18 ASN : amide:sc= -16.6! C(o=-18!,f=-30!) USER MOD Set 1.2: A 21 THR OG1 : rot -140:sc= -1.57 USER MOD Set 2.1: A 8 ASN : amide:sc= -4.15! C(o=-6.4!,f=-12!) USER MOD Set 2.2: A 31 THR OG1 : rot -90:sc= -2.48! USER MOD Set 2.3: A 55 LYS NZ :NH3+ -110:sc= 0.272 (180deg=-0.267) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 12 ASN : amide:sc= -0.7 K(o=-0.7,f=-0.0026) USER MOD Single : A 16 ASN : amide:sc= -4.4! C(o=-4.4!,f=-4.4!) USER MOD Single : A 17 CYS SG : rot 180:sc= 0.0438 USER MOD Single : A 26 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.125) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.645 K(o=-0.65,f=-0.11) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 51 ASN : amide:sc= -0.105 X(o=-0.1,f=0) USER MOD Single : A 57 LYS NZ :NH3+ -169:sc= -1.34! (180deg=-1.36!) USER MOD ----------------------------------------------------------------- ATOM 68 N CYS A 5 7.857 59.587 88.495 1.00 0.00 N ATOM 69 CA CYS A 5 7.202 59.245 89.807 1.00 0.00 C ATOM 70 C CYS A 5 7.934 59.870 91.000 1.00 0.00 C ATOM 71 O CYS A 5 8.806 59.268 91.593 1.00 0.00 O ATOM 72 CB CYS A 5 7.179 57.723 89.972 1.00 0.00 C ATOM 73 SG CYS A 5 8.872 57.084 89.949 1.00 0.00 S ATOM 0 HA CYS A 5 6.190 59.650 89.790 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.692 57.456 90.910 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.597 57.269 89.170 1.00 0.00 H new ATOM 78 N ASN A 6 7.579 61.074 91.358 1.00 0.00 N ATOM 79 CA ASN A 6 8.248 61.737 92.514 1.00 0.00 C ATOM 80 C ASN A 6 7.674 61.170 93.821 1.00 0.00 C ATOM 81 O ASN A 6 7.494 59.976 93.952 1.00 0.00 O ATOM 82 CB ASN A 6 8.000 63.246 92.441 1.00 0.00 C ATOM 83 CG ASN A 6 8.554 63.791 91.124 1.00 0.00 C ATOM 84 OD1 ASN A 6 9.563 63.322 90.634 1.00 0.00 O ATOM 85 ND2 ASN A 6 7.934 64.772 90.526 1.00 0.00 N ATOM 0 H ASN A 6 6.855 61.627 90.900 1.00 0.00 H new ATOM 0 HA ASN A 6 9.321 61.550 92.483 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.932 63.454 92.512 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.479 63.745 93.283 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.296 65.145 89.648 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.087 65.166 90.937 1.00 0.00 H new ATOM 92 N ASP A 7 7.378 62.011 94.782 1.00 0.00 N ATOM 93 CA ASP A 7 6.806 61.521 96.073 1.00 0.00 C ATOM 94 C ASP A 7 7.887 60.841 96.921 1.00 0.00 C ATOM 95 O ASP A 7 8.411 61.424 97.850 1.00 0.00 O ATOM 96 CB ASP A 7 5.666 60.533 95.799 1.00 0.00 C ATOM 97 CG ASP A 7 4.665 61.165 94.831 1.00 0.00 C ATOM 98 OD1 ASP A 7 4.338 62.326 95.021 1.00 0.00 O ATOM 99 OD2 ASP A 7 4.239 60.478 93.917 1.00 0.00 O ATOM 0 H ASP A 7 7.509 63.021 94.726 1.00 0.00 H new ATOM 0 HA ASP A 7 6.418 62.378 96.624 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.064 59.610 95.376 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.168 60.268 96.732 1.00 0.00 H new ATOM 104 N ASN A 8 8.218 59.610 96.631 1.00 0.00 N ATOM 105 CA ASN A 8 9.251 58.912 97.451 1.00 0.00 C ATOM 106 C ASN A 8 10.482 58.590 96.601 1.00 0.00 C ATOM 107 O ASN A 8 10.726 57.453 96.249 1.00 0.00 O ATOM 108 CB ASN A 8 8.667 57.613 98.011 1.00 0.00 C ATOM 109 CG ASN A 8 7.206 57.838 98.405 1.00 0.00 C ATOM 110 OD1 ASN A 8 6.370 56.981 98.196 1.00 0.00 O ATOM 111 ND2 ASN A 8 6.863 58.961 98.973 1.00 0.00 N ATOM 0 H ASN A 8 7.821 59.062 95.868 1.00 0.00 H new ATOM 0 HA ASN A 8 9.549 59.567 98.270 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.736 56.820 97.266 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.242 57.287 98.878 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.892 59.121 99.242 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.566 59.679 99.148 1.00 0.00 H new ATOM 118 N ILE A 9 11.271 59.581 96.290 1.00 0.00 N ATOM 119 CA ILE A 9 12.500 59.337 95.484 1.00 0.00 C ATOM 120 C ILE A 9 13.520 60.431 95.797 1.00 0.00 C ATOM 121 O ILE A 9 13.169 61.561 96.072 1.00 0.00 O ATOM 122 CB ILE A 9 12.155 59.356 93.995 1.00 0.00 C ATOM 123 CG1 ILE A 9 11.538 60.707 93.634 1.00 0.00 C ATOM 124 CG2 ILE A 9 11.151 58.244 93.689 1.00 0.00 C ATOM 125 CD1 ILE A 9 12.639 61.676 93.202 1.00 0.00 C ATOM 0 H ILE A 9 11.117 60.552 96.560 1.00 0.00 H new ATOM 0 HA ILE A 9 12.919 58.362 95.733 1.00 0.00 H new ATOM 0 HB ILE A 9 13.062 59.199 93.411 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.813 60.583 92.830 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.999 61.112 94.490 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.905 58.258 92.627 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.587 57.279 93.948 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.244 58.401 94.273 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.196 62.638 92.945 1.00 0.00 H new ATOM 0 HD12 ILE A 9 13.348 61.809 94.019 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.159 61.272 92.333 1.00 0.00 H new ATOM 137 N ASP A 10 14.780 60.105 95.767 1.00 0.00 N ATOM 138 CA ASP A 10 15.819 61.129 96.075 1.00 0.00 C ATOM 139 C ASP A 10 16.568 61.500 94.786 1.00 0.00 C ATOM 140 O ASP A 10 17.041 60.630 94.080 1.00 0.00 O ATOM 141 CB ASP A 10 16.811 60.553 97.088 1.00 0.00 C ATOM 142 CG ASP A 10 16.348 60.893 98.505 1.00 0.00 C ATOM 143 OD1 ASP A 10 15.185 60.668 98.797 1.00 0.00 O ATOM 144 OD2 ASP A 10 17.164 61.372 99.276 1.00 0.00 O ATOM 0 H ASP A 10 15.137 59.176 95.543 1.00 0.00 H new ATOM 0 HA ASP A 10 15.344 62.018 96.490 1.00 0.00 H new ATOM 0 HB2 ASP A 10 16.884 59.472 96.967 1.00 0.00 H new ATOM 0 HB3 ASP A 10 17.806 60.961 96.911 1.00 0.00 H new ATOM 149 N PRO A 11 16.656 62.781 94.513 1.00 0.00 N ATOM 150 CA PRO A 11 17.344 63.288 93.311 1.00 0.00 C ATOM 151 C PRO A 11 18.862 63.221 93.491 1.00 0.00 C ATOM 152 O PRO A 11 19.614 63.347 92.545 1.00 0.00 O ATOM 153 CB PRO A 11 16.876 64.739 93.211 1.00 0.00 C ATOM 154 CG PRO A 11 16.416 65.149 94.629 1.00 0.00 C ATOM 155 CD PRO A 11 16.084 63.841 95.371 1.00 0.00 C ATOM 0 HA PRO A 11 17.118 62.708 92.416 1.00 0.00 H new ATOM 0 HB2 PRO A 11 17.683 65.384 92.863 1.00 0.00 H new ATOM 0 HB3 PRO A 11 16.060 64.835 92.495 1.00 0.00 H new ATOM 0 HG2 PRO A 11 17.200 65.702 95.147 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.544 65.801 94.581 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.524 63.826 96.368 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.008 63.716 95.495 1.00 0.00 H new ATOM 163 N ASN A 12 19.318 63.030 94.695 1.00 0.00 N ATOM 164 CA ASN A 12 20.787 62.961 94.929 1.00 0.00 C ATOM 165 C ASN A 12 21.303 61.576 94.539 1.00 0.00 C ATOM 166 O ASN A 12 21.971 61.414 93.536 1.00 0.00 O ATOM 167 CB ASN A 12 21.080 63.220 96.409 1.00 0.00 C ATOM 168 CG ASN A 12 20.674 64.652 96.764 1.00 0.00 C ATOM 169 OD1 ASN A 12 20.109 64.894 97.811 1.00 0.00 O ATOM 170 ND2 ASN A 12 20.940 65.618 95.926 1.00 0.00 N ATOM 0 H ASN A 12 18.739 62.919 95.527 1.00 0.00 H new ATOM 0 HA ASN A 12 21.287 63.716 94.323 1.00 0.00 H new ATOM 0 HB2 ASN A 12 20.532 62.511 97.029 1.00 0.00 H new ATOM 0 HB3 ASN A 12 22.140 63.070 96.613 1.00 0.00 H new ATOM 0 HD21 ASN A 12 20.673 66.576 96.151 1.00 0.00 H new ATOM 0 HD22 ASN A 12 21.415 65.414 95.047 1.00 0.00 H new ATOM 177 N ALA A 13 21.002 60.573 95.318 1.00 0.00 N ATOM 178 CA ALA A 13 21.481 59.204 94.979 1.00 0.00 C ATOM 179 C ALA A 13 21.001 58.834 93.574 1.00 0.00 C ATOM 180 O ALA A 13 20.105 59.450 93.033 1.00 0.00 O ATOM 181 CB ALA A 13 20.924 58.201 95.993 1.00 0.00 C ATOM 0 H ALA A 13 20.447 60.642 96.171 1.00 0.00 H new ATOM 0 HA ALA A 13 22.570 59.180 95.010 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.275 57.199 95.744 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.265 58.467 96.993 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.835 58.221 95.964 1.00 0.00 H new ATOM 187 N VAL A 14 21.590 57.835 92.974 1.00 0.00 N ATOM 188 CA VAL A 14 21.159 57.437 91.604 1.00 0.00 C ATOM 189 C VAL A 14 20.416 56.101 91.674 1.00 0.00 C ATOM 190 O VAL A 14 20.652 55.295 92.552 1.00 0.00 O ATOM 191 CB VAL A 14 22.387 57.297 90.703 1.00 0.00 C ATOM 192 CG1 VAL A 14 21.939 57.162 89.248 1.00 0.00 C ATOM 193 CG2 VAL A 14 23.267 58.539 90.849 1.00 0.00 C ATOM 0 H VAL A 14 22.348 57.280 93.371 1.00 0.00 H new ATOM 0 HA VAL A 14 20.496 58.199 91.193 1.00 0.00 H new ATOM 0 HB VAL A 14 22.952 56.411 90.993 1.00 0.00 H new ATOM 0 HG11 VAL A 14 22.814 57.062 88.606 1.00 0.00 H new ATOM 0 HG12 VAL A 14 21.308 56.279 89.142 1.00 0.00 H new ATOM 0 HG13 VAL A 14 21.375 58.048 88.957 1.00 0.00 H new ATOM 0 HG21 VAL A 14 24.143 58.442 90.208 1.00 0.00 H new ATOM 0 HG22 VAL A 14 22.700 59.423 90.557 1.00 0.00 H new ATOM 0 HG23 VAL A 14 23.586 58.639 91.886 1.00 0.00 H new ATOM 203 N GLY A 15 19.517 55.862 90.759 1.00 0.00 N ATOM 204 CA GLY A 15 18.757 54.578 90.776 1.00 0.00 C ATOM 205 C GLY A 15 17.286 54.856 91.104 1.00 0.00 C ATOM 206 O GLY A 15 16.405 54.126 90.699 1.00 0.00 O ATOM 0 H GLY A 15 19.275 56.499 90.000 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.837 54.083 89.808 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.184 53.901 91.516 1.00 0.00 H new ATOM 210 N ASN A 16 17.013 55.906 91.839 1.00 0.00 N ATOM 211 CA ASN A 16 15.598 56.224 92.192 1.00 0.00 C ATOM 212 C ASN A 16 14.706 56.029 90.965 1.00 0.00 C ATOM 213 O ASN A 16 13.530 55.747 91.083 1.00 0.00 O ATOM 214 CB ASN A 16 15.503 57.675 92.667 1.00 0.00 C ATOM 215 CG ASN A 16 16.591 57.942 93.710 1.00 0.00 C ATOM 216 OD1 ASN A 16 16.389 57.720 94.887 1.00 0.00 O ATOM 217 ND2 ASN A 16 17.745 58.411 93.325 1.00 0.00 N ATOM 0 H ASN A 16 17.708 56.554 92.208 1.00 0.00 H new ATOM 0 HA ASN A 16 15.267 55.558 92.989 1.00 0.00 H new ATOM 0 HB2 ASN A 16 15.619 58.354 91.822 1.00 0.00 H new ATOM 0 HB3 ASN A 16 14.519 57.865 93.095 1.00 0.00 H new ATOM 0 HD21 ASN A 16 18.477 58.591 94.012 1.00 0.00 H new ATOM 0 HD22 ASN A 16 17.916 58.598 92.337 1.00 0.00 H new ATOM 224 N CYS A 17 15.252 56.166 89.787 1.00 0.00 N ATOM 225 CA CYS A 17 14.429 55.973 88.559 1.00 0.00 C ATOM 226 C CYS A 17 15.111 54.936 87.659 1.00 0.00 C ATOM 227 O CYS A 17 16.320 54.815 87.649 1.00 0.00 O ATOM 228 CB CYS A 17 14.292 57.299 87.805 1.00 0.00 C ATOM 229 SG CYS A 17 15.866 58.189 87.831 1.00 0.00 S ATOM 0 H CYS A 17 16.230 56.403 89.622 1.00 0.00 H new ATOM 0 HA CYS A 17 13.435 55.624 88.839 1.00 0.00 H new ATOM 0 HB2 CYS A 17 13.987 57.112 86.775 1.00 0.00 H new ATOM 0 HB3 CYS A 17 13.512 57.908 88.262 1.00 0.00 H new ATOM 0 HG CYS A 17 15.741 59.311 87.187 1.00 0.00 H new ATOM 234 N ASN A 18 14.352 54.190 86.898 1.00 0.00 N ATOM 235 CA ASN A 18 14.971 53.173 86.000 1.00 0.00 C ATOM 236 C ASN A 18 15.426 53.880 84.719 1.00 0.00 C ATOM 237 O ASN A 18 14.662 54.579 84.086 1.00 0.00 O ATOM 238 CB ASN A 18 13.949 52.066 85.651 1.00 0.00 C ATOM 239 CG ASN A 18 13.036 51.750 86.840 1.00 0.00 C ATOM 240 OD1 ASN A 18 13.012 52.456 87.822 1.00 0.00 O ATOM 241 ND2 ASN A 18 12.271 50.693 86.786 1.00 0.00 N ATOM 0 H ASN A 18 13.334 54.242 86.860 1.00 0.00 H new ATOM 0 HA ASN A 18 15.820 52.707 86.501 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.345 52.382 84.801 1.00 0.00 H new ATOM 0 HB3 ASN A 18 14.479 51.163 85.347 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.658 50.467 87.569 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.287 50.094 85.961 1.00 0.00 H new ATOM 248 N ARG A 19 16.667 53.732 84.338 1.00 0.00 N ATOM 249 CA ARG A 19 17.149 54.422 83.108 1.00 0.00 C ATOM 250 C ARG A 19 16.451 53.847 81.870 1.00 0.00 C ATOM 251 O ARG A 19 16.204 54.548 80.908 1.00 0.00 O ATOM 252 CB ARG A 19 18.661 54.225 82.973 1.00 0.00 C ATOM 253 CG ARG A 19 19.366 55.569 83.164 1.00 0.00 C ATOM 254 CD ARG A 19 20.662 55.586 82.353 1.00 0.00 C ATOM 255 NE ARG A 19 21.784 56.035 83.223 1.00 0.00 N ATOM 256 CZ ARG A 19 22.673 56.872 82.761 1.00 0.00 C ATOM 257 NH1 ARG A 19 23.003 56.842 81.498 1.00 0.00 N ATOM 258 NH2 ARG A 19 23.234 57.737 83.562 1.00 0.00 N ATOM 0 H ARG A 19 17.364 53.166 84.823 1.00 0.00 H new ATOM 0 HA ARG A 19 16.919 55.485 83.185 1.00 0.00 H new ATOM 0 HB2 ARG A 19 19.013 53.508 83.715 1.00 0.00 H new ATOM 0 HB3 ARG A 19 18.899 53.813 81.993 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.714 56.382 82.845 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.583 55.731 84.220 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.869 54.592 81.957 1.00 0.00 H new ATOM 0 HD3 ARG A 19 20.560 56.254 81.498 1.00 0.00 H new ATOM 0 HE ARG A 19 21.858 55.689 84.180 1.00 0.00 H new ATOM 0 HH11 ARG A 19 22.566 56.165 80.873 1.00 0.00 H new ATOM 0 HH12 ARG A 19 23.698 57.496 81.137 1.00 0.00 H new ATOM 0 HH21 ARG A 19 22.978 57.759 84.549 1.00 0.00 H new ATOM 0 HH22 ARG A 19 23.929 58.391 83.201 1.00 0.00 H new ATOM 272 N LEU A 20 16.151 52.575 81.869 1.00 0.00 N ATOM 273 CA LEU A 20 15.493 51.967 80.671 1.00 0.00 C ATOM 274 C LEU A 20 13.974 51.837 80.870 1.00 0.00 C ATOM 275 O LEU A 20 13.213 51.957 79.931 1.00 0.00 O ATOM 276 CB LEU A 20 16.089 50.580 80.417 1.00 0.00 C ATOM 277 CG LEU A 20 16.038 49.757 81.704 1.00 0.00 C ATOM 278 CD1 LEU A 20 15.217 48.488 81.466 1.00 0.00 C ATOM 279 CD2 LEU A 20 17.459 49.373 82.121 1.00 0.00 C ATOM 0 H LEU A 20 16.331 51.932 82.640 1.00 0.00 H new ATOM 0 HA LEU A 20 15.671 52.620 79.817 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.534 50.074 79.627 1.00 0.00 H new ATOM 0 HB3 LEU A 20 17.119 50.673 80.073 1.00 0.00 H new ATOM 0 HG LEU A 20 15.574 50.348 82.494 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.180 47.901 82.384 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.204 48.760 81.169 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.681 47.898 80.676 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.423 48.786 83.039 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.923 48.783 81.331 1.00 0.00 H new ATOM 0 HD23 LEU A 20 18.045 50.276 82.291 1.00 0.00 H new ATOM 291 N THR A 21 13.519 51.576 82.068 1.00 0.00 N ATOM 292 CA THR A 21 12.049 51.423 82.286 1.00 0.00 C ATOM 293 C THR A 21 11.410 52.783 82.590 1.00 0.00 C ATOM 294 O THR A 21 10.224 52.971 82.410 1.00 0.00 O ATOM 295 CB THR A 21 11.809 50.482 83.468 1.00 0.00 C ATOM 296 OG1 THR A 21 13.058 50.062 83.999 1.00 0.00 O ATOM 297 CG2 THR A 21 11.015 49.263 82.998 1.00 0.00 C ATOM 0 H THR A 21 14.097 51.463 82.900 1.00 0.00 H new ATOM 0 HA THR A 21 11.599 51.013 81.382 1.00 0.00 H new ATOM 0 HB THR A 21 11.244 51.004 84.240 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.009 49.113 84.240 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.844 48.593 83.841 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.057 49.587 82.592 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.577 48.738 82.225 1.00 0.00 H new ATOM 305 N GLY A 22 12.176 53.732 83.060 1.00 0.00 N ATOM 306 CA GLY A 22 11.586 55.065 83.380 1.00 0.00 C ATOM 307 C GLY A 22 10.506 54.884 84.455 1.00 0.00 C ATOM 308 O GLY A 22 9.329 55.020 84.188 1.00 0.00 O ATOM 0 H GLY A 22 13.177 53.643 83.235 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.361 55.745 83.734 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.155 55.512 82.484 1.00 0.00 H new ATOM 312 N GLU A 23 10.893 54.558 85.665 1.00 0.00 N ATOM 313 CA GLU A 23 9.879 54.350 86.737 1.00 0.00 C ATOM 314 C GLU A 23 10.588 54.381 88.107 1.00 0.00 C ATOM 315 O GLU A 23 11.796 54.369 88.177 1.00 0.00 O ATOM 316 CB GLU A 23 9.192 52.990 86.478 1.00 0.00 C ATOM 317 CG GLU A 23 9.843 51.870 87.301 1.00 0.00 C ATOM 318 CD GLU A 23 9.019 51.619 88.565 1.00 0.00 C ATOM 319 OE1 GLU A 23 8.002 52.273 88.725 1.00 0.00 O ATOM 320 OE2 GLU A 23 9.418 50.775 89.351 1.00 0.00 O ATOM 0 H GLU A 23 11.863 54.428 85.952 1.00 0.00 H new ATOM 0 HA GLU A 23 9.122 55.134 86.736 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.134 53.061 86.730 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.252 52.746 85.417 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.905 50.958 86.708 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.863 52.147 87.568 1.00 0.00 H new ATOM 327 N CYS A 24 9.865 54.426 89.197 1.00 0.00 N ATOM 328 CA CYS A 24 10.548 54.454 90.522 1.00 0.00 C ATOM 329 C CYS A 24 11.289 53.130 90.738 1.00 0.00 C ATOM 330 O CYS A 24 10.695 52.125 91.072 1.00 0.00 O ATOM 331 CB CYS A 24 9.509 54.649 91.629 1.00 0.00 C ATOM 332 SG CYS A 24 9.170 56.415 91.833 1.00 0.00 S ATOM 0 H CYS A 24 8.846 54.444 89.226 1.00 0.00 H new ATOM 0 HA CYS A 24 11.261 55.278 90.549 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.591 54.118 91.378 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.876 54.228 92.565 1.00 0.00 H new ATOM 337 N LEU A 25 12.582 53.118 90.539 1.00 0.00 N ATOM 338 CA LEU A 25 13.354 51.854 90.723 1.00 0.00 C ATOM 339 C LEU A 25 13.738 51.690 92.198 1.00 0.00 C ATOM 340 O LEU A 25 13.952 50.590 92.670 1.00 0.00 O ATOM 341 CB LEU A 25 14.644 51.905 89.875 1.00 0.00 C ATOM 342 CG LEU A 25 14.938 50.579 89.152 1.00 0.00 C ATOM 343 CD1 LEU A 25 16.433 50.275 89.242 1.00 0.00 C ATOM 344 CD2 LEU A 25 14.155 49.412 89.757 1.00 0.00 C ATOM 0 H LEU A 25 13.135 53.927 90.258 1.00 0.00 H new ATOM 0 HA LEU A 25 12.736 51.013 90.408 1.00 0.00 H new ATOM 0 HB2 LEU A 25 14.557 52.703 89.138 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.487 52.156 90.519 1.00 0.00 H new ATOM 0 HG LEU A 25 14.628 50.691 88.113 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.645 49.336 88.731 1.00 0.00 H new ATOM 0 HD12 LEU A 25 16.997 51.080 88.771 1.00 0.00 H new ATOM 0 HD13 LEU A 25 16.725 50.192 90.289 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.392 48.496 89.217 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.428 49.296 90.806 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.086 49.612 89.680 1.00 0.00 H new ATOM 356 N LYS A 26 13.847 52.771 92.928 1.00 0.00 N ATOM 357 CA LYS A 26 14.239 52.655 94.364 1.00 0.00 C ATOM 358 C LYS A 26 13.484 53.688 95.222 1.00 0.00 C ATOM 359 O LYS A 26 14.033 54.711 95.581 1.00 0.00 O ATOM 360 CB LYS A 26 15.744 52.912 94.493 1.00 0.00 C ATOM 361 CG LYS A 26 16.388 51.747 95.224 1.00 0.00 C ATOM 362 CD LYS A 26 17.250 50.954 94.242 1.00 0.00 C ATOM 363 CE LYS A 26 17.512 49.557 94.805 1.00 0.00 C ATOM 364 NZ LYS A 26 18.237 49.669 96.102 1.00 0.00 N ATOM 0 H LYS A 26 13.683 53.721 92.595 1.00 0.00 H new ATOM 0 HA LYS A 26 13.988 51.654 94.714 1.00 0.00 H new ATOM 0 HB2 LYS A 26 16.191 53.029 93.506 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.921 53.840 95.036 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.999 52.113 96.050 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.621 51.104 95.655 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.747 50.880 93.278 1.00 0.00 H new ATOM 0 HD3 LYS A 26 18.194 51.471 94.071 1.00 0.00 H new ATOM 0 HE2 LYS A 26 16.569 49.029 94.948 1.00 0.00 H new ATOM 0 HE3 LYS A 26 18.100 48.973 94.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 18.636 48.743 96.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 19.005 50.364 96.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 17.576 49.978 96.843 1.00 0.00 H new ATOM 378 N CYS A 27 12.240 53.440 95.574 1.00 0.00 N ATOM 379 CA CYS A 27 11.506 54.423 96.421 1.00 0.00 C ATOM 380 C CYS A 27 12.344 54.708 97.674 1.00 0.00 C ATOM 381 O CYS A 27 13.139 53.890 98.093 1.00 0.00 O ATOM 382 CB CYS A 27 10.151 53.829 96.824 1.00 0.00 C ATOM 383 SG CYS A 27 9.144 53.567 95.342 1.00 0.00 S ATOM 0 H CYS A 27 11.712 52.608 95.312 1.00 0.00 H new ATOM 0 HA CYS A 27 11.339 55.349 95.871 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.297 52.885 97.349 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.637 54.500 97.512 1.00 0.00 H new ATOM 388 N ILE A 28 12.200 55.867 98.260 1.00 0.00 N ATOM 389 CA ILE A 28 13.024 56.190 99.469 1.00 0.00 C ATOM 390 C ILE A 28 12.314 55.817 100.773 1.00 0.00 C ATOM 391 O ILE A 28 12.790 54.995 101.526 1.00 0.00 O ATOM 392 CB ILE A 28 13.383 57.685 99.504 1.00 0.00 C ATOM 393 CG1 ILE A 28 12.474 58.498 98.582 1.00 0.00 C ATOM 394 CG2 ILE A 28 14.832 57.874 99.057 1.00 0.00 C ATOM 395 CD1 ILE A 28 12.532 59.973 98.985 1.00 0.00 C ATOM 0 H ILE A 28 11.556 56.599 97.961 1.00 0.00 H new ATOM 0 HA ILE A 28 13.932 55.593 99.390 1.00 0.00 H new ATOM 0 HB ILE A 28 13.249 58.038 100.527 1.00 0.00 H new ATOM 0 HG12 ILE A 28 12.789 58.380 97.545 1.00 0.00 H new ATOM 0 HG13 ILE A 28 11.450 58.132 98.647 1.00 0.00 H new ATOM 0 HG21 ILE A 28 15.085 58.934 99.082 1.00 0.00 H new ATOM 0 HG22 ILE A 28 15.494 57.327 99.728 1.00 0.00 H new ATOM 0 HG23 ILE A 28 14.952 57.496 98.042 1.00 0.00 H new ATOM 0 HD11 ILE A 28 11.885 60.555 98.329 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.196 60.082 100.016 1.00 0.00 H new ATOM 0 HD13 ILE A 28 13.557 60.334 98.897 1.00 0.00 H new ATOM 407 N TYR A 29 11.222 56.456 101.070 1.00 0.00 N ATOM 408 CA TYR A 29 10.501 56.189 102.360 1.00 0.00 C ATOM 409 C TYR A 29 9.767 54.835 102.359 1.00 0.00 C ATOM 410 O TYR A 29 8.554 54.787 102.347 1.00 0.00 O ATOM 411 CB TYR A 29 9.480 57.302 102.602 1.00 0.00 C ATOM 412 CG TYR A 29 10.166 58.648 102.540 1.00 0.00 C ATOM 413 CD1 TYR A 29 11.064 59.025 103.546 1.00 0.00 C ATOM 414 CD2 TYR A 29 9.902 59.520 101.476 1.00 0.00 C ATOM 415 CE1 TYR A 29 11.696 60.273 103.489 1.00 0.00 C ATOM 416 CE2 TYR A 29 10.536 60.769 101.419 1.00 0.00 C ATOM 417 CZ TYR A 29 11.433 61.144 102.425 1.00 0.00 C ATOM 418 OH TYR A 29 12.058 62.372 102.370 1.00 0.00 O ATOM 0 H TYR A 29 10.787 57.160 100.474 1.00 0.00 H new ATOM 0 HA TYR A 29 11.250 56.159 103.151 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.689 57.252 101.854 1.00 0.00 H new ATOM 0 HB3 TYR A 29 9.007 57.169 103.575 1.00 0.00 H new ATOM 0 HD1 TYR A 29 11.269 58.353 104.366 1.00 0.00 H new ATOM 0 HD2 TYR A 29 9.210 59.230 100.699 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.387 60.564 104.266 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.332 61.441 100.599 1.00 0.00 H new ATOM 0 HH TYR A 29 11.766 62.852 101.567 1.00 0.00 H new ATOM 428 N ASN A 30 10.497 53.747 102.419 1.00 0.00 N ATOM 429 CA ASN A 30 9.873 52.387 102.472 1.00 0.00 C ATOM 430 C ASN A 30 8.548 52.360 101.712 1.00 0.00 C ATOM 431 O ASN A 30 7.526 51.972 102.243 1.00 0.00 O ATOM 432 CB ASN A 30 9.620 52.000 103.934 1.00 0.00 C ATOM 433 CG ASN A 30 10.642 52.693 104.839 1.00 0.00 C ATOM 434 OD1 ASN A 30 10.287 53.270 105.847 1.00 0.00 O ATOM 435 ND2 ASN A 30 11.907 52.662 104.516 1.00 0.00 N ATOM 0 H ASN A 30 11.517 53.745 102.434 1.00 0.00 H new ATOM 0 HA ASN A 30 10.557 51.678 102.005 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.609 52.286 104.226 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.691 50.919 104.051 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.597 53.122 105.110 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.205 52.177 103.670 1.00 0.00 H new ATOM 442 N THR A 31 8.553 52.761 100.478 1.00 0.00 N ATOM 443 CA THR A 31 7.281 52.746 99.700 1.00 0.00 C ATOM 444 C THR A 31 7.455 51.887 98.446 1.00 0.00 C ATOM 445 O THR A 31 8.542 51.747 97.923 1.00 0.00 O ATOM 446 CB THR A 31 6.903 54.174 99.300 1.00 0.00 C ATOM 447 OG1 THR A 31 8.054 54.850 98.813 1.00 0.00 O ATOM 448 CG2 THR A 31 6.348 54.918 100.514 1.00 0.00 C ATOM 0 H THR A 31 9.373 53.097 99.973 1.00 0.00 H new ATOM 0 HA THR A 31 6.487 52.325 100.317 1.00 0.00 H new ATOM 0 HB THR A 31 6.143 54.142 98.519 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.510 55.298 99.556 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.080 55.935 100.226 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.463 54.400 100.885 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.105 54.951 101.298 1.00 0.00 H new ATOM 456 N ALA A 32 6.390 51.300 97.965 1.00 0.00 N ATOM 457 CA ALA A 32 6.499 50.440 96.751 1.00 0.00 C ATOM 458 C ALA A 32 5.545 50.948 95.668 1.00 0.00 C ATOM 459 O ALA A 32 5.074 52.063 95.717 1.00 0.00 O ATOM 460 CB ALA A 32 6.140 48.997 97.115 1.00 0.00 C ATOM 0 H ALA A 32 5.453 51.379 98.359 1.00 0.00 H new ATOM 0 HA ALA A 32 7.521 50.477 96.374 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.219 48.368 96.229 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.826 48.634 97.881 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.119 48.961 97.495 1.00 0.00 H new ATOM 466 N GLY A 33 5.261 50.140 94.687 1.00 0.00 N ATOM 467 CA GLY A 33 4.341 50.583 93.603 1.00 0.00 C ATOM 468 C GLY A 33 5.151 51.243 92.488 1.00 0.00 C ATOM 469 O GLY A 33 6.219 51.776 92.715 1.00 0.00 O ATOM 0 H GLY A 33 5.625 49.192 94.588 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.788 49.730 93.210 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.607 51.285 93.998 1.00 0.00 H new ATOM 473 N PHE A 34 4.657 51.202 91.283 1.00 0.00 N ATOM 474 CA PHE A 34 5.404 51.819 90.148 1.00 0.00 C ATOM 475 C PHE A 34 5.786 53.264 90.500 1.00 0.00 C ATOM 476 O PHE A 34 6.829 53.747 90.104 1.00 0.00 O ATOM 477 CB PHE A 34 4.514 51.808 88.888 1.00 0.00 C ATOM 478 CG PHE A 34 5.328 51.475 87.650 1.00 0.00 C ATOM 479 CD1 PHE A 34 5.818 50.177 87.461 1.00 0.00 C ATOM 480 CD2 PHE A 34 5.586 52.463 86.685 1.00 0.00 C ATOM 481 CE1 PHE A 34 6.566 49.868 86.319 1.00 0.00 C ATOM 482 CE2 PHE A 34 6.332 52.150 85.544 1.00 0.00 C ATOM 483 CZ PHE A 34 6.823 50.853 85.362 1.00 0.00 C ATOM 0 H PHE A 34 3.768 50.768 91.033 1.00 0.00 H new ATOM 0 HA PHE A 34 6.313 51.248 89.958 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.715 51.077 89.009 1.00 0.00 H new ATOM 0 HB3 PHE A 34 4.040 52.782 88.765 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.618 49.413 88.198 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.208 53.465 86.824 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.945 48.867 86.177 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.529 52.910 84.803 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.401 50.613 84.482 1.00 0.00 H new ATOM 493 N TYR A 35 4.960 53.964 91.236 1.00 0.00 N ATOM 494 CA TYR A 35 5.299 55.372 91.594 1.00 0.00 C ATOM 495 C TYR A 35 5.385 55.509 93.115 1.00 0.00 C ATOM 496 O TYR A 35 4.948 56.491 93.681 1.00 0.00 O ATOM 497 CB TYR A 35 4.219 56.326 91.070 1.00 0.00 C ATOM 498 CG TYR A 35 3.518 55.713 89.883 1.00 0.00 C ATOM 499 CD1 TYR A 35 4.192 55.575 88.664 1.00 0.00 C ATOM 500 CD2 TYR A 35 2.190 55.285 90.000 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.539 55.009 87.565 1.00 0.00 C ATOM 502 CE2 TYR A 35 1.537 54.719 88.900 1.00 0.00 C ATOM 503 CZ TYR A 35 2.212 54.582 87.682 1.00 0.00 C ATOM 504 OH TYR A 35 1.569 54.023 86.596 1.00 0.00 O ATOM 0 H TYR A 35 4.071 53.623 91.602 1.00 0.00 H new ATOM 0 HA TYR A 35 6.258 55.626 91.142 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.497 56.539 91.858 1.00 0.00 H new ATOM 0 HB3 TYR A 35 4.670 57.277 90.785 1.00 0.00 H new ATOM 0 HD1 TYR A 35 5.216 55.906 88.572 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.669 55.392 90.940 1.00 0.00 H new ATOM 0 HE1 TYR A 35 4.060 54.901 86.625 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.513 54.388 88.991 1.00 0.00 H new ATOM 0 HH TYR A 35 0.654 53.780 86.847 1.00 0.00 H new ATOM 514 N CYS A 36 5.939 54.536 93.787 1.00 0.00 N ATOM 515 CA CYS A 36 6.036 54.631 95.269 1.00 0.00 C ATOM 516 C CYS A 36 4.660 54.990 95.837 1.00 0.00 C ATOM 517 O CYS A 36 4.548 55.678 96.832 1.00 0.00 O ATOM 518 CB CYS A 36 7.041 55.721 95.644 1.00 0.00 C ATOM 519 SG CYS A 36 8.600 55.428 94.776 1.00 0.00 S ATOM 0 H CYS A 36 6.326 53.686 93.376 1.00 0.00 H new ATOM 0 HA CYS A 36 6.367 53.677 95.679 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.645 56.702 95.381 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.207 55.723 96.721 1.00 0.00 H new ATOM 524 N ASP A 37 3.613 54.535 95.203 1.00 0.00 N ATOM 525 CA ASP A 37 2.241 54.853 95.694 1.00 0.00 C ATOM 526 C ASP A 37 1.792 53.788 96.696 1.00 0.00 C ATOM 527 O ASP A 37 0.640 53.732 97.078 1.00 0.00 O ATOM 528 CB ASP A 37 1.272 54.871 94.508 1.00 0.00 C ATOM 529 CG ASP A 37 0.378 56.110 94.592 1.00 0.00 C ATOM 530 OD1 ASP A 37 0.696 56.995 95.368 1.00 0.00 O ATOM 531 OD2 ASP A 37 -0.611 56.152 93.878 1.00 0.00 O ATOM 0 H ASP A 37 3.649 53.956 94.364 1.00 0.00 H new ATOM 0 HA ASP A 37 2.248 55.828 96.181 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.829 54.875 93.571 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.661 53.969 94.512 1.00 0.00 H new ATOM 536 N ARG A 38 2.687 52.942 97.127 1.00 0.00 N ATOM 537 CA ARG A 38 2.303 51.895 98.099 1.00 0.00 C ATOM 538 C ARG A 38 3.308 51.872 99.248 1.00 0.00 C ATOM 539 O ARG A 38 4.189 52.703 99.342 1.00 0.00 O ATOM 540 CB ARG A 38 2.283 50.533 97.402 1.00 0.00 C ATOM 541 CG ARG A 38 1.053 49.748 97.859 1.00 0.00 C ATOM 542 CD ARG A 38 -0.194 50.294 97.157 1.00 0.00 C ATOM 543 NE ARG A 38 -0.750 49.252 96.249 1.00 0.00 N ATOM 544 CZ ARG A 38 -1.072 49.562 95.022 1.00 0.00 C ATOM 545 NH1 ARG A 38 -0.142 49.886 94.166 1.00 0.00 N ATOM 546 NH2 ARG A 38 -2.323 49.545 94.651 1.00 0.00 N ATOM 0 H ARG A 38 3.667 52.935 96.844 1.00 0.00 H new ATOM 0 HA ARG A 38 1.310 52.112 98.494 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.262 50.666 96.320 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.191 49.978 97.638 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.178 48.690 97.629 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.939 49.828 98.940 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.942 50.585 97.895 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.058 51.189 96.589 1.00 0.00 H new ATOM 0 HE ARG A 38 -0.879 48.298 96.585 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.836 49.897 94.455 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.393 50.128 93.208 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.050 49.290 95.320 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.574 49.787 93.693 1.00 0.00 H new ATOM 560 N CYS A 39 3.175 50.921 100.117 1.00 0.00 N ATOM 561 CA CYS A 39 4.101 50.812 101.278 1.00 0.00 C ATOM 562 C CYS A 39 4.817 49.456 101.208 1.00 0.00 C ATOM 563 O CYS A 39 4.191 48.434 101.011 1.00 0.00 O ATOM 564 CB CYS A 39 3.274 50.911 102.571 1.00 0.00 C ATOM 565 SG CYS A 39 2.778 52.631 102.841 1.00 0.00 S ATOM 0 H CYS A 39 2.454 50.201 100.076 1.00 0.00 H new ATOM 0 HA CYS A 39 4.843 51.610 101.262 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.392 50.274 102.501 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.859 50.553 103.418 1.00 0.00 H new ATOM 570 N LYS A 40 6.120 49.426 101.354 1.00 0.00 N ATOM 571 CA LYS A 40 6.837 48.122 101.274 1.00 0.00 C ATOM 572 C LYS A 40 6.246 47.153 102.305 1.00 0.00 C ATOM 573 O LYS A 40 5.818 47.545 103.371 1.00 0.00 O ATOM 574 CB LYS A 40 8.324 48.353 101.569 1.00 0.00 C ATOM 575 CG LYS A 40 8.993 47.046 102.007 1.00 0.00 C ATOM 576 CD LYS A 40 10.484 47.292 102.245 1.00 0.00 C ATOM 577 CE LYS A 40 11.307 46.289 101.435 1.00 0.00 C ATOM 578 NZ LYS A 40 11.544 46.831 100.067 1.00 0.00 N ATOM 0 H LYS A 40 6.710 50.241 101.523 1.00 0.00 H new ATOM 0 HA LYS A 40 6.725 47.695 100.277 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.821 48.743 100.681 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.433 49.104 102.351 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.525 46.673 102.918 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.857 46.281 101.242 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.745 48.310 101.955 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.714 47.193 103.306 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.258 46.097 101.932 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.781 45.336 101.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.104 46.149 99.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.632 46.992 99.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.062 47.730 100.135 1.00 0.00 H new ATOM 592 N GLU A 41 6.215 45.888 101.979 1.00 0.00 N ATOM 593 CA GLU A 41 5.646 44.879 102.920 1.00 0.00 C ATOM 594 C GLU A 41 6.430 44.902 104.233 1.00 0.00 C ATOM 595 O GLU A 41 7.645 44.871 104.240 1.00 0.00 O ATOM 596 CB GLU A 41 5.747 43.485 102.293 1.00 0.00 C ATOM 597 CG GLU A 41 7.205 43.187 101.941 1.00 0.00 C ATOM 598 CD GLU A 41 7.276 41.922 101.084 1.00 0.00 C ATOM 599 OE1 GLU A 41 6.783 41.958 99.968 1.00 0.00 O ATOM 600 OE2 GLU A 41 7.823 40.939 101.557 1.00 0.00 O ATOM 0 H GLU A 41 6.561 45.509 101.098 1.00 0.00 H new ATOM 0 HA GLU A 41 4.601 45.117 103.117 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.369 42.734 102.987 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.128 43.432 101.398 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.639 44.029 101.402 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.790 43.056 102.851 1.00 0.00 H new ATOM 607 N GLY A 42 5.748 44.980 105.343 1.00 0.00 N ATOM 608 CA GLY A 42 6.453 45.031 106.650 1.00 0.00 C ATOM 609 C GLY A 42 6.008 46.304 107.338 1.00 0.00 C ATOM 610 O GLY A 42 5.800 46.348 108.534 1.00 0.00 O ATOM 0 H GLY A 42 4.730 45.011 105.399 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.208 44.158 107.256 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.534 45.026 106.507 1.00 0.00 H new ATOM 614 N PHE A 43 5.816 47.336 106.571 1.00 0.00 N ATOM 615 CA PHE A 43 5.333 48.601 107.154 1.00 0.00 C ATOM 616 C PHE A 43 4.090 49.047 106.406 1.00 0.00 C ATOM 617 O PHE A 43 4.055 49.122 105.194 1.00 0.00 O ATOM 618 CB PHE A 43 6.381 49.690 107.052 1.00 0.00 C ATOM 619 CG PHE A 43 7.743 49.118 107.357 1.00 0.00 C ATOM 620 CD1 PHE A 43 8.440 48.406 106.372 1.00 0.00 C ATOM 621 CD2 PHE A 43 8.310 49.300 108.622 1.00 0.00 C ATOM 622 CE1 PHE A 43 9.703 47.874 106.655 1.00 0.00 C ATOM 623 CE2 PHE A 43 9.573 48.768 108.906 1.00 0.00 C ATOM 624 CZ PHE A 43 10.271 48.056 107.922 1.00 0.00 C ATOM 0 H PHE A 43 5.975 47.353 105.564 1.00 0.00 H new ATOM 0 HA PHE A 43 5.112 48.430 108.208 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.374 50.122 106.051 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.150 50.496 107.749 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.003 48.268 105.394 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.773 49.851 109.380 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.239 47.323 105.897 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.010 48.906 109.884 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.247 47.648 108.140 1.00 0.00 H new ATOM 634 N PHE A 44 3.078 49.344 107.139 1.00 0.00 N ATOM 635 CA PHE A 44 1.796 49.802 106.528 1.00 0.00 C ATOM 636 C PHE A 44 1.592 51.281 106.857 1.00 0.00 C ATOM 637 O PHE A 44 2.324 51.856 107.636 1.00 0.00 O ATOM 638 CB PHE A 44 0.621 48.989 107.088 1.00 0.00 C ATOM 639 CG PHE A 44 1.118 47.679 107.656 1.00 0.00 C ATOM 640 CD1 PHE A 44 1.366 46.594 106.806 1.00 0.00 C ATOM 641 CD2 PHE A 44 1.333 47.551 109.034 1.00 0.00 C ATOM 642 CE1 PHE A 44 1.827 45.383 107.334 1.00 0.00 C ATOM 643 CE2 PHE A 44 1.795 46.339 109.561 1.00 0.00 C ATOM 644 CZ PHE A 44 2.042 45.255 108.712 1.00 0.00 C ATOM 0 H PHE A 44 3.071 49.292 108.158 1.00 0.00 H new ATOM 0 HA PHE A 44 1.840 49.659 105.448 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.111 49.560 107.864 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.108 48.799 106.300 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.201 46.692 105.743 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.142 48.387 109.690 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.017 44.546 106.678 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.961 46.241 110.624 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.398 44.320 109.119 1.00 0.00 H new ATOM 654 N GLY A 45 0.605 51.905 106.275 1.00 0.00 N ATOM 655 CA GLY A 45 0.370 53.346 106.568 1.00 0.00 C ATOM 656 C GLY A 45 0.112 54.106 105.269 1.00 0.00 C ATOM 657 O GLY A 45 -0.485 53.596 104.341 1.00 0.00 O ATOM 0 H GLY A 45 -0.045 51.482 105.613 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.482 53.455 107.239 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.235 53.767 107.080 1.00 0.00 H new ATOM 661 N ASN A 46 0.563 55.324 105.201 1.00 0.00 N ATOM 662 CA ASN A 46 0.356 56.136 103.965 1.00 0.00 C ATOM 663 C ASN A 46 1.720 56.432 103.335 1.00 0.00 C ATOM 664 O ASN A 46 2.482 57.207 103.863 1.00 0.00 O ATOM 665 CB ASN A 46 -0.331 57.453 104.331 1.00 0.00 C ATOM 666 CG ASN A 46 -1.672 57.160 105.005 1.00 0.00 C ATOM 667 OD1 ASN A 46 -1.722 56.861 106.182 1.00 0.00 O ATOM 668 ND2 ASN A 46 -2.771 57.231 104.303 1.00 0.00 N ATOM 0 H ASN A 46 1.069 55.798 105.949 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.268 55.587 103.260 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.305 58.033 105.000 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.486 58.055 103.436 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.670 57.036 104.743 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.730 57.482 103.315 1.00 0.00 H new ATOM 675 N PRO A 47 2.001 55.798 102.232 1.00 0.00 N ATOM 676 CA PRO A 47 3.288 55.973 101.542 1.00 0.00 C ATOM 677 C PRO A 47 3.333 57.317 100.811 1.00 0.00 C ATOM 678 O PRO A 47 4.360 57.722 100.301 1.00 0.00 O ATOM 679 CB PRO A 47 3.334 54.796 100.566 1.00 0.00 C ATOM 680 CG PRO A 47 1.868 54.353 100.349 1.00 0.00 C ATOM 681 CD PRO A 47 1.071 54.869 101.560 1.00 0.00 C ATOM 0 HA PRO A 47 4.142 55.984 102.219 1.00 0.00 H new ATOM 0 HB2 PRO A 47 3.794 55.091 99.623 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.931 53.979 100.971 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.472 54.764 99.420 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.798 53.268 100.273 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.157 55.375 101.250 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.776 54.053 102.220 1.00 0.00 H new ATOM 689 N LEU A 48 2.234 58.016 100.762 1.00 0.00 N ATOM 690 CA LEU A 48 2.227 59.335 100.070 1.00 0.00 C ATOM 691 C LEU A 48 1.785 60.430 101.052 1.00 0.00 C ATOM 692 O LEU A 48 1.015 61.306 100.710 1.00 0.00 O ATOM 693 CB LEU A 48 1.258 59.286 98.886 1.00 0.00 C ATOM 694 CG LEU A 48 1.989 59.716 97.611 1.00 0.00 C ATOM 695 CD1 LEU A 48 2.697 61.050 97.852 1.00 0.00 C ATOM 696 CD2 LEU A 48 3.023 58.653 97.229 1.00 0.00 C ATOM 0 H LEU A 48 1.343 57.733 101.170 1.00 0.00 H new ATOM 0 HA LEU A 48 3.230 59.559 99.708 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.861 58.278 98.768 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.408 59.943 99.070 1.00 0.00 H new ATOM 0 HG LEU A 48 1.267 59.828 96.802 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.217 61.355 96.944 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.962 61.808 98.122 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.417 60.938 98.662 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.542 58.960 96.321 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.744 58.539 98.039 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.520 57.702 97.055 1.00 0.00 H new ATOM 708 N ALA A 49 2.270 60.396 102.270 1.00 0.00 N ATOM 709 CA ALA A 49 1.879 61.441 103.259 1.00 0.00 C ATOM 710 C ALA A 49 2.890 62.588 103.196 1.00 0.00 C ATOM 711 O ALA A 49 4.019 62.389 102.794 1.00 0.00 O ATOM 712 CB ALA A 49 1.873 60.841 104.671 1.00 0.00 C ATOM 0 H ALA A 49 2.918 59.690 102.618 1.00 0.00 H new ATOM 0 HA ALA A 49 0.881 61.813 103.025 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.587 61.608 105.391 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.159 60.018 104.714 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.869 60.470 104.913 1.00 0.00 H new ATOM 718 N PRO A 50 2.460 63.755 103.599 1.00 0.00 N ATOM 719 CA PRO A 50 3.320 64.949 103.603 1.00 0.00 C ATOM 720 C PRO A 50 4.304 64.871 104.770 1.00 0.00 C ATOM 721 O PRO A 50 5.348 65.493 104.761 1.00 0.00 O ATOM 722 CB PRO A 50 2.334 66.105 103.784 1.00 0.00 C ATOM 723 CG PRO A 50 1.066 65.497 104.428 1.00 0.00 C ATOM 724 CD PRO A 50 1.087 63.994 104.094 1.00 0.00 C ATOM 0 HA PRO A 50 3.921 65.059 102.700 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.758 66.882 104.420 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.099 66.569 102.826 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.064 65.655 105.506 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.166 65.970 104.035 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.868 63.387 104.973 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.342 63.743 103.340 1.00 0.00 H new ATOM 732 N ASN A 51 3.979 64.099 105.769 1.00 0.00 N ATOM 733 CA ASN A 51 4.893 63.964 106.937 1.00 0.00 C ATOM 734 C ASN A 51 5.676 62.652 106.814 1.00 0.00 C ATOM 735 O ASN A 51 5.101 61.623 106.519 1.00 0.00 O ATOM 736 CB ASN A 51 4.067 63.947 108.226 1.00 0.00 C ATOM 737 CG ASN A 51 3.066 65.107 108.208 1.00 0.00 C ATOM 738 OD1 ASN A 51 3.421 66.234 108.492 1.00 0.00 O ATOM 739 ND2 ASN A 51 1.821 64.878 107.886 1.00 0.00 N ATOM 0 H ASN A 51 3.118 63.555 105.827 1.00 0.00 H new ATOM 0 HA ASN A 51 5.588 64.804 106.961 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.538 62.998 108.319 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.723 64.033 109.092 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.148 65.645 107.873 1.00 0.00 H new ATOM 0 HD22 ASN A 51 1.522 63.933 107.647 1.00 0.00 H new ATOM 746 N PRO A 52 6.965 62.716 107.048 1.00 0.00 N ATOM 747 CA PRO A 52 7.837 61.531 106.974 1.00 0.00 C ATOM 748 C PRO A 52 7.627 60.629 108.197 1.00 0.00 C ATOM 749 O PRO A 52 7.968 59.464 108.182 1.00 0.00 O ATOM 750 CB PRO A 52 9.251 62.117 106.953 1.00 0.00 C ATOM 751 CG PRO A 52 9.144 63.531 107.565 1.00 0.00 C ATOM 752 CD PRO A 52 7.673 63.963 107.412 1.00 0.00 C ATOM 0 HA PRO A 52 7.634 60.906 106.104 1.00 0.00 H new ATOM 0 HB2 PRO A 52 9.938 61.496 107.528 1.00 0.00 H new ATOM 0 HB3 PRO A 52 9.638 62.162 105.935 1.00 0.00 H new ATOM 0 HG2 PRO A 52 9.439 63.523 108.614 1.00 0.00 H new ATOM 0 HG3 PRO A 52 9.808 64.227 107.052 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.284 64.386 108.338 1.00 0.00 H new ATOM 0 HD3 PRO A 52 7.560 64.725 106.641 1.00 0.00 H new ATOM 760 N ALA A 53 7.068 61.156 109.258 1.00 0.00 N ATOM 761 CA ALA A 53 6.843 60.316 110.468 1.00 0.00 C ATOM 762 C ALA A 53 5.417 59.760 110.453 1.00 0.00 C ATOM 763 O ALA A 53 4.935 59.240 111.439 1.00 0.00 O ATOM 764 CB ALA A 53 7.043 61.171 111.722 1.00 0.00 C ATOM 0 H ALA A 53 6.760 62.125 109.336 1.00 0.00 H new ATOM 0 HA ALA A 53 7.552 59.488 110.471 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.879 60.559 112.609 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.059 61.565 111.735 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.333 61.998 111.715 1.00 0.00 H new ATOM 770 N ASP A 54 4.734 59.868 109.344 1.00 0.00 N ATOM 771 CA ASP A 54 3.338 59.347 109.280 1.00 0.00 C ATOM 772 C ASP A 54 3.130 58.574 107.977 1.00 0.00 C ATOM 773 O ASP A 54 2.041 58.535 107.439 1.00 0.00 O ATOM 774 CB ASP A 54 2.356 60.515 109.329 1.00 0.00 C ATOM 775 CG ASP A 54 2.119 60.923 110.784 1.00 0.00 C ATOM 776 OD1 ASP A 54 1.626 60.100 111.537 1.00 0.00 O ATOM 777 OD2 ASP A 54 2.437 62.052 111.121 1.00 0.00 O ATOM 0 H ASP A 54 5.081 60.292 108.484 1.00 0.00 H new ATOM 0 HA ASP A 54 3.167 58.683 110.127 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.750 61.359 108.763 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.413 60.231 108.862 1.00 0.00 H new ATOM 782 N LYS A 55 4.158 57.968 107.454 1.00 0.00 N ATOM 783 CA LYS A 55 3.988 57.217 106.174 1.00 0.00 C ATOM 784 C LYS A 55 3.788 55.715 106.451 1.00 0.00 C ATOM 785 O LYS A 55 2.805 55.327 107.056 1.00 0.00 O ATOM 786 CB LYS A 55 5.201 57.449 105.271 1.00 0.00 C ATOM 787 CG LYS A 55 5.209 58.909 104.813 1.00 0.00 C ATOM 788 CD LYS A 55 6.536 59.219 104.120 1.00 0.00 C ATOM 789 CE LYS A 55 6.374 60.457 103.235 1.00 0.00 C ATOM 790 NZ LYS A 55 5.674 60.078 101.976 1.00 0.00 N ATOM 0 H LYS A 55 5.098 57.958 107.849 1.00 0.00 H new ATOM 0 HA LYS A 55 3.098 57.584 105.663 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.120 57.218 105.809 1.00 0.00 H new ATOM 0 HB3 LYS A 55 5.161 56.784 104.408 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.379 59.092 104.131 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.070 59.570 105.668 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.315 59.390 104.863 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.851 58.367 103.517 1.00 0.00 H new ATOM 0 HE2 LYS A 55 5.806 61.223 103.763 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.350 60.884 103.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 6.340 60.129 101.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.309 59.108 102.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.883 60.732 101.808 1.00 0.00 H new ATOM 804 N CYS A 56 4.683 54.859 106.006 1.00 0.00 N ATOM 805 CA CYS A 56 4.499 53.400 106.252 1.00 0.00 C ATOM 806 C CYS A 56 5.380 52.962 107.426 1.00 0.00 C ATOM 807 O CYS A 56 6.582 52.838 107.297 1.00 0.00 O ATOM 808 CB CYS A 56 4.899 52.609 105.002 1.00 0.00 C ATOM 809 SG CYS A 56 4.451 53.540 103.515 1.00 0.00 S ATOM 0 H CYS A 56 5.525 55.111 105.488 1.00 0.00 H new ATOM 0 HA CYS A 56 3.452 53.208 106.486 1.00 0.00 H new ATOM 0 HB2 CYS A 56 5.972 52.415 105.011 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.400 51.640 104.999 1.00 0.00 H new ATOM 814 N LYS A 57 4.794 52.720 108.565 1.00 0.00 N ATOM 815 CA LYS A 57 5.599 52.283 109.740 1.00 0.00 C ATOM 816 C LYS A 57 5.373 50.788 109.979 1.00 0.00 C ATOM 817 O LYS A 57 4.508 50.180 109.380 1.00 0.00 O ATOM 818 CB LYS A 57 5.165 53.072 110.977 1.00 0.00 C ATOM 819 CG LYS A 57 5.286 54.570 110.694 1.00 0.00 C ATOM 820 CD LYS A 57 3.908 55.223 110.798 1.00 0.00 C ATOM 821 CE LYS A 57 4.065 56.674 111.258 1.00 0.00 C ATOM 822 NZ LYS A 57 2.766 57.166 111.800 1.00 0.00 N ATOM 0 H LYS A 57 3.792 52.806 108.733 1.00 0.00 H new ATOM 0 HA LYS A 57 6.656 52.465 109.549 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.137 52.822 111.239 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.786 52.801 111.831 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.973 55.031 111.404 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.702 54.730 109.699 1.00 0.00 H new ATOM 0 HD2 LYS A 57 3.404 55.189 109.832 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.285 54.672 111.503 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.840 56.743 112.022 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.383 57.299 110.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 2.815 58.196 111.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.003 56.943 111.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.572 56.703 112.711 1.00 0.00 H new ATOM 836 N ALA A 58 6.141 50.192 110.848 1.00 0.00 N ATOM 837 CA ALA A 58 5.966 48.738 111.119 1.00 0.00 C ATOM 838 C ALA A 58 4.849 48.541 112.146 1.00 0.00 C ATOM 839 O ALA A 58 3.733 48.939 111.861 1.00 0.00 O ATOM 840 CB ALA A 58 7.272 48.157 111.666 1.00 0.00 C ATOM 841 OXT ALA A 58 5.130 47.993 113.200 1.00 0.00 O ATOM 0 H ALA A 58 6.881 50.648 111.381 1.00 0.00 H new ATOM 0 HA ALA A 58 5.703 48.226 110.193 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.142 47.093 111.864 1.00 0.00 H new ATOM 0 HB2 ALA A 58 8.067 48.296 110.933 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.538 48.668 112.591 1.00 0.00 H new